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 1x1u_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 Q N -0.357 119.417 119.800 -0.043 0.000 2.556 2 Q HA -0.149 4.191 4.340 0.000 0.000 0.216 2 Q C -0.638 175.325 176.000 -0.062 0.000 1.348 2 Q CA 1.037 56.813 55.803 -0.043 0.000 0.729 2 Q CB -1.030 27.692 28.738 -0.028 0.000 0.830 2 Q HN 1.159 nan 8.270 nan 0.000 0.308 3 V N 5.893 125.762 119.914 -0.076 0.000 2.583 3 V HA 0.298 4.418 4.120 0.000 0.000 0.287 3 V C 0.605 176.644 176.094 -0.092 0.000 1.051 3 V CA -0.361 61.874 62.300 -0.108 0.000 1.010 3 V CB 1.129 32.878 31.823 -0.124 0.000 0.988 3 V HN 0.627 nan 8.190 nan 0.000 0.478 4 I N 6.559 127.063 120.570 -0.109 0.000 2.330 4 I HA 0.374 4.544 4.170 0.000 0.000 0.286 4 I C 0.302 176.403 176.117 -0.027 0.000 1.025 4 I CA -0.082 61.183 61.300 -0.058 0.000 1.197 4 I CB 1.145 39.099 38.000 -0.076 0.000 1.358 4 I HN 0.830 nan 8.210 nan 0.000 0.467 5 N N 3.101 121.787 118.700 -0.023 0.000 2.390 5 N HA 0.008 4.748 4.740 0.000 0.000 0.259 5 N C -0.145 175.334 175.510 -0.052 0.000 1.395 5 N CA -0.382 52.668 53.050 0.000 0.000 0.852 5 N CB 0.399 38.840 38.487 -0.076 0.000 1.371 5 N HN 0.453 nan 8.380 nan 0.000 0.491 6 T N -3.101 111.429 114.554 -0.040 0.000 2.943 6 T HA 0.469 4.819 4.350 0.000 0.000 0.284 6 T C 0.987 175.660 174.700 -0.046 0.000 1.015 6 T CA -0.583 61.468 62.100 -0.081 0.000 1.042 6 T CB 0.702 69.573 68.868 0.005 0.000 1.055 6 T HN -0.142 nan 8.240 nan 0.000 0.500 7 F N 0.784 120.774 119.950 0.067 0.000 2.091 7 F HA -0.090 4.437 4.527 0.000 0.000 0.299 7 F C 2.399 178.239 175.800 0.066 0.000 1.103 7 F CA 1.669 59.709 58.000 0.068 0.000 1.228 7 F CB -0.531 38.502 39.000 0.056 0.000 0.984 7 F HN 0.621 nan 8.300 nan 0.000 0.477 8 D N -0.619 119.930 120.400 0.247 0.000 2.162 8 D HA -0.060 4.580 4.640 0.000 0.000 0.203 8 D C 2.499 178.877 176.300 0.130 0.000 0.967 8 D CA 1.327 55.422 54.000 0.159 0.000 0.840 8 D CB -0.658 40.215 40.800 0.120 0.000 0.972 8 D HN 0.363 nan 8.370 nan 0.000 0.482 9 G N 0.970 109.841 108.800 0.118 0.000 2.402 9 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 9 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 9 G C 1.866 176.857 174.900 0.151 0.000 1.162 9 G CA 0.471 45.642 45.100 0.118 0.000 0.777 9 G HN 0.189 nan 8.290 nan 0.000 0.539 10 V N 1.411 121.401 119.914 0.126 0.000 2.379 10 V HA -0.035 4.085 4.120 0.000 0.000 0.245 10 V C 3.289 179.461 176.094 0.131 0.000 1.044 10 V CA 1.794 64.161 62.300 0.112 0.000 1.036 10 V CB -0.747 31.111 31.823 0.058 0.000 0.664 10 V HN 0.460 nan 8.190 nan 0.000 0.453 11 A N 0.317 123.222 122.820 0.141 0.000 1.865 11 A HA -0.281 4.039 4.320 0.000 0.000 0.217 11 A C 1.982 179.628 177.584 0.102 0.000 1.191 11 A CA 2.219 54.336 52.037 0.134 0.000 0.623 11 A CB -0.792 18.294 19.000 0.145 0.000 0.826 11 A HN 0.520 nan 8.150 nan 0.000 0.444 12 D N -1.741 118.718 120.400 0.098 0.000 2.133 12 D HA -0.184 4.456 4.640 0.000 0.000 0.195 12 D C 1.681 177.996 176.300 0.025 0.000 0.997 12 D CA 1.626 55.653 54.000 0.046 0.000 0.840 12 D CB -0.470 40.368 40.800 0.063 0.000 0.947 12 D HN 0.607 nan 8.370 nan 0.000 0.452 13 Y N 0.860 121.173 120.300 0.022 0.000 2.200 13 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 13 Y C 2.260 178.161 175.900 0.001 0.000 1.137 13 Y CA 1.102 59.261 58.100 0.098 0.000 1.163 13 Y CB -0.243 38.297 38.460 0.133 0.000 0.988 13 Y HN -0.072 nan 8.280 nan 0.000 0.518 14 L N -0.378 120.927 121.223 0.136 0.000 2.083 14 L HA -0.273 4.067 4.340 0.000 0.000 0.209 14 L C 2.353 179.086 176.870 -0.227 0.000 1.083 14 L CA 1.599 56.432 54.840 -0.012 0.000 0.752 14 L CB -0.462 41.611 42.059 0.024 0.000 0.899 14 L HN 0.296 nan 8.230 nan 0.000 0.433 15 Q N -1.258 118.446 119.800 -0.160 0.000 2.187 15 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 15 Q C 2.048 177.764 176.000 -0.473 0.000 0.957 15 Q CA 1.594 57.258 55.803 -0.233 0.000 0.857 15 Q CB 0.131 28.811 28.738 -0.098 0.000 0.929 15 Q HN 0.461 nan 8.270 nan 0.000 0.453 16 T N -0.641 113.562 114.554 -0.585 0.000 3.009 16 T HA -0.031 4.319 4.350 0.000 0.000 0.258 16 T C 0.596 174.542 174.700 -1.257 0.000 1.063 16 T CA 0.892 62.424 62.100 -0.946 0.000 1.139 16 T CB 0.047 68.230 68.868 -1.143 0.000 0.890 16 T HN 0.273 nan 8.240 nan 0.000 0.471 17 Y N -0.687 119.272 120.300 -0.568 0.000 2.500 17 Y HA 0.366 4.916 4.550 0.000 0.000 0.246 17 Y C 0.475 176.156 175.900 -0.365 0.000 1.146 17 Y CA -1.205 56.592 58.100 -0.504 0.000 1.230 17 Y CB -0.417 37.684 38.460 -0.598 0.000 1.214 17 Y HN 0.333 nan 8.280 nan 0.000 0.526 18 H N 1.219 119.974 119.070 -0.526 0.000 2.692 18 H HA -0.193 4.363 4.556 0.000 0.000 0.316 18 H C -0.266 175.007 175.328 -0.091 0.000 1.176 18 H CA 0.800 56.357 56.048 -0.818 0.000 1.142 18 H CB -1.172 28.188 29.762 -0.671 0.000 1.475 18 H HN 0.478 nan 8.280 nan 0.000 0.423 19 K N -1.046 119.448 120.400 0.155 0.000 2.703 19 K HA 0.412 4.732 4.320 0.000 0.000 0.285 19 K C -1.231 175.521 176.600 0.253 0.000 1.014 19 K CA -1.065 55.380 56.287 0.263 0.000 0.858 19 K CB 1.224 33.879 32.500 0.258 0.000 1.467 19 K HN 0.011 nan 8.250 nan 0.000 0.383 20 L N 1.127 122.420 121.223 0.117 0.000 2.453 20 L HA 0.370 4.710 4.340 0.000 0.000 0.261 20 L C -1.995 174.852 176.870 -0.039 0.000 1.179 20 L CA -1.934 52.887 54.840 -0.033 0.000 0.813 20 L CB 0.376 42.331 42.059 -0.175 0.000 1.110 20 L HN 0.528 nan 8.230 nan 0.000 0.466 21 P HA 0.001 nan 4.420 nan 0.000 0.271 21 P C -0.256 176.971 177.300 -0.122 0.000 1.244 21 P CA -0.236 62.478 63.100 -0.644 0.000 0.793 21 P CB 0.454 31.840 31.700 -0.523 0.000 0.984 22 D N 0.094 120.411 120.400 -0.140 0.000 2.309 22 D HA -0.116 4.524 4.640 0.000 0.000 0.212 22 D C 0.917 177.179 176.300 -0.063 0.000 0.968 22 D CA 1.143 55.114 54.000 -0.048 0.000 0.882 22 D CB -0.796 39.976 40.800 -0.047 0.000 0.918 22 D HN 0.534 nan 8.370 nan 0.000 0.503 23 N N -0.835 117.781 118.700 -0.140 0.000 2.421 23 N HA -0.078 4.662 4.740 0.000 0.000 0.201 23 N C -0.577 174.688 175.510 -0.409 0.000 1.198 23 N CA 0.031 52.929 53.050 -0.254 0.000 0.838 23 N CB -0.194 38.103 38.487 -0.317 0.000 1.011 23 N HN 0.042 nan 8.380 nan 0.000 0.463 24 Y N 0.776 121.029 120.300 -0.078 0.000 2.429 24 Y HA 0.545 5.095 4.550 0.000 0.000 0.342 24 Y C 0.112 175.986 175.900 -0.043 0.000 1.004 24 Y CA -1.455 56.608 58.100 -0.062 0.000 1.075 24 Y CB 1.486 39.924 38.460 -0.037 0.000 1.214 24 Y HN 0.061 nan 8.280 nan 0.000 0.455 25 I N -0.692 119.938 120.570 0.100 0.000 2.752 25 I HA 0.630 4.800 4.170 0.000 0.000 0.295 25 I C -0.277 175.869 176.117 0.049 0.000 1.219 25 I CA -1.024 60.307 61.300 0.052 0.000 1.030 25 I CB 2.264 40.255 38.000 -0.015 0.000 1.259 25 I HN 0.592 nan 8.210 nan 0.000 0.423 26 T N 1.177 115.775 114.554 0.073 0.000 2.748 26 T HA 0.301 4.651 4.350 0.000 0.000 0.304 26 T C 0.818 175.569 174.700 0.086 0.000 1.041 26 T CA -0.257 61.895 62.100 0.087 0.000 1.033 26 T CB 1.074 70.002 68.868 0.100 0.000 0.995 26 T HN 0.833 nan 8.240 nan 0.000 0.536 27 K N 0.253 120.740 120.400 0.145 0.000 2.057 27 K HA -0.088 4.232 4.320 0.000 0.000 0.207 27 K C 2.726 179.501 176.600 0.292 0.000 1.049 27 K CA 1.310 57.773 56.287 0.294 0.000 0.931 27 K CB -0.460 32.247 32.500 0.345 0.000 0.714 27 K HN 0.556 nan 8.250 nan 0.000 0.440 28 S N 0.961 116.770 115.700 0.181 0.000 2.368 28 S HA -0.161 4.309 4.470 0.000 0.000 0.225 28 S C 1.728 176.409 174.600 0.135 0.000 1.030 28 S CA 1.299 59.584 58.200 0.141 0.000 0.999 28 S CB -0.061 63.199 63.200 0.099 0.000 0.844 28 S HN 0.267 nan 8.310 nan 0.000 0.459 29 E N 0.938 121.208 120.200 0.116 0.000 2.047 29 E HA -0.080 4.270 4.350 0.000 0.000 0.191 29 E C 2.451 179.118 176.600 0.111 0.000 0.987 29 E CA 1.001 57.456 56.400 0.092 0.000 0.799 29 E CB -0.357 29.382 29.700 0.066 0.000 0.752 29 E HN 0.568 nan 8.360 nan 0.000 0.449 30 A N 1.543 124.439 122.820 0.126 0.000 1.892 30 A HA -0.332 3.988 4.320 0.000 0.000 0.218 30 A C 2.170 179.950 177.584 0.326 0.000 1.188 30 A CA 2.012 54.142 52.037 0.154 0.000 0.631 30 A CB -0.695 18.306 19.000 0.002 0.000 0.822 30 A HN 0.260 nan 8.150 nan 0.000 0.447 31 Q N -0.820 119.204 119.800 0.373 0.000 2.124 31 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 31 Q C 2.109 178.197 176.000 0.147 0.000 0.977 31 Q CA 1.422 57.375 55.803 0.249 0.000 0.850 31 Q CB -0.340 28.497 28.738 0.163 0.000 0.901 31 Q HN 0.634 nan 8.270 nan 0.000 0.429 32 A N 0.216 123.110 122.820 0.125 0.000 2.125 32 A HA -0.081 4.239 4.320 0.000 0.000 0.219 32 A C 1.659 179.290 177.584 0.079 0.000 1.156 32 A CA 0.820 52.907 52.037 0.084 0.000 0.671 32 A CB -0.241 18.802 19.000 0.071 0.000 0.794 32 A HN 0.440 nan 8.150 nan 0.000 0.459 33 L N -1.665 119.618 121.223 0.100 0.000 2.628 33 L HA 0.275 4.615 4.340 0.000 0.000 0.229 33 L C 1.448 178.378 176.870 0.100 0.000 1.137 33 L CA 0.504 55.395 54.840 0.084 0.000 0.909 33 L CB 0.145 42.247 42.059 0.072 0.000 1.137 33 L HN 0.540 nan 8.230 nan 0.000 0.470 34 G N -0.915 107.956 108.800 0.118 0.000 2.144 34 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 34 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 34 G C -0.208 174.788 174.900 0.161 0.000 0.988 34 G CA -0.364 44.800 45.100 0.106 0.000 0.659 34 G HN 0.296 nan 8.290 nan 0.000 0.522 35 W N 1.100 122.408 121.300 0.013 0.000 2.216 35 W HA 0.532 5.192 4.660 0.000 0.000 0.326 35 W C -0.273 176.261 176.519 0.025 0.000 1.319 35 W CA -0.489 56.865 57.345 0.015 0.000 1.213 35 W CB 0.969 30.435 29.460 0.009 0.000 1.171 35 W HN 0.352 nan 8.180 nan 0.000 0.557 36 V N 9.105 128.743 119.914 -0.461 0.000 2.385 36 V HA 0.273 4.393 4.120 0.000 0.000 0.277 36 V C 1.073 176.792 176.094 -0.626 0.000 1.012 36 V CA -0.216 61.755 62.300 -0.550 0.000 0.832 36 V CB 0.213 31.924 31.823 -0.188 0.000 1.028 36 V HN 0.914 nan 8.190 nan 0.000 0.436 37 A N 3.992 126.161 122.820 -1.085 0.000 1.909 37 A HA -0.243 4.077 4.320 0.000 0.000 0.221 37 A C 2.351 179.980 177.584 0.076 0.000 1.223 37 A CA 2.887 54.689 52.037 -0.391 0.000 0.658 37 A CB -0.619 18.148 19.000 -0.388 0.000 0.831 37 A HN 1.158 nan 8.150 nan 0.000 0.462 38 S N -0.998 114.698 115.700 -0.007 0.000 2.469 38 S HA -0.100 4.370 4.470 0.000 0.000 0.238 38 S C 1.608 176.373 174.600 0.275 0.000 0.998 38 S CA 1.359 59.623 58.200 0.107 0.000 0.957 38 S CB -0.140 63.067 63.200 0.012 0.000 0.764 38 S HN 0.558 nan 8.310 nan 0.000 0.514 39 K N 0.787 121.305 120.400 0.196 0.000 2.323 39 K HA 0.196 4.516 4.320 0.000 0.000 0.197 39 K C 1.377 178.044 176.600 0.111 0.000 1.043 39 K CA 0.650 57.045 56.287 0.180 0.000 0.997 39 K CB -0.564 31.977 32.500 0.069 0.000 0.807 39 K HN 0.552 nan 8.250 nan 0.000 0.497 40 G N 4.009 112.917 108.800 0.179 0.000 2.273 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 40 G C 0.143 175.003 174.900 -0.067 0.000 1.047 40 G CA 0.682 45.709 45.100 -0.122 0.000 0.869 40 G HN 0.456 nan 8.290 nan 0.000 0.502 41 N N -0.322 118.475 118.700 0.162 0.000 2.279 41 N HA 0.205 4.945 4.740 0.000 0.000 0.226 41 N C 1.676 177.308 175.510 0.204 0.000 1.126 41 N CA 0.174 53.307 53.050 0.137 0.000 0.846 41 N CB 0.214 38.772 38.487 0.119 0.000 1.050 41 N HN 0.443 nan 8.380 nan 0.000 0.502 42 L N 1.102 122.453 121.223 0.212 0.000 2.013 42 L HA -0.061 4.279 4.340 0.000 0.000 0.212 42 L C 2.228 179.096 176.870 -0.004 0.000 1.073 42 L CA 2.092 56.901 54.840 -0.051 0.000 0.753 42 L CB -0.957 40.853 42.059 -0.415 0.000 0.890 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 A N -1.091 121.766 122.820 0.061 0.000 1.972 43 A HA -0.187 4.133 4.320 0.000 0.000 0.219 43 A C 1.933 179.522 177.584 0.008 0.000 1.169 43 A CA 1.703 53.758 52.037 0.030 0.000 0.635 43 A CB -0.739 18.266 19.000 0.009 0.000 0.810 43 A HN 0.573 nan 8.150 nan 0.000 0.446 44 D N -0.187 120.225 120.400 0.021 0.000 2.097 44 D HA -0.116 4.524 4.640 0.000 0.000 0.197 44 D C 2.158 178.474 176.300 0.026 0.000 0.984 44 D CA 2.053 56.063 54.000 0.018 0.000 0.826 44 D CB -0.495 40.320 40.800 0.025 0.000 0.973 44 D HN 0.489 nan 8.370 nan 0.000 0.460 45 V N -2.035 117.907 119.914 0.047 0.000 3.052 45 V HA 0.435 4.555 4.120 0.000 0.000 0.254 45 V C 0.919 177.027 176.094 0.024 0.000 1.100 45 V CA 0.780 63.110 62.300 0.050 0.000 1.112 45 V CB -0.232 31.648 31.823 0.096 0.000 0.738 45 V HN 0.105 nan 8.190 nan 0.000 0.469 46 A N 0.860 123.679 122.820 -0.001 0.000 3.127 46 A HA 0.733 5.053 4.320 0.000 0.000 0.319 46 A C -2.935 174.624 177.584 -0.041 0.000 1.104 46 A CA -1.275 50.744 52.037 -0.030 0.000 0.802 46 A CB 0.198 19.162 19.000 -0.061 0.000 1.193 46 A HN 0.348 nan 8.150 nan 0.000 0.479 47 P HA 0.239 nan 4.420 nan 0.000 0.262 47 P C 1.266 178.535 177.300 -0.052 0.000 1.182 47 P CA 2.259 65.338 63.100 -0.034 0.000 0.761 47 P CB 0.736 32.418 31.700 -0.030 0.000 0.795 48 G N 1.352 110.119 108.800 -0.055 0.000 2.189 48 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 48 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 48 G C 0.208 175.037 174.900 -0.118 0.000 0.975 48 G CA 0.060 45.111 45.100 -0.081 0.000 0.644 48 G HN 0.470 nan 8.290 nan 0.000 0.537 49 K N 0.402 120.735 120.400 -0.112 0.000 2.087 49 K HA 0.796 5.116 4.320 0.000 0.000 0.255 49 K C -0.022 176.445 176.600 -0.221 0.000 0.988 49 K CA -0.336 55.840 56.287 -0.185 0.000 0.915 49 K CB 1.650 34.052 32.500 -0.163 0.000 1.043 49 K HN 0.144 nan 8.250 nan 0.000 0.457 50 S N 0.557 116.043 115.700 -0.356 0.000 2.569 50 S HA 0.478 4.948 4.470 0.000 0.000 0.280 50 S C -0.377 174.059 174.600 -0.273 0.000 1.111 50 S CA -0.744 57.216 58.200 -0.399 0.000 0.887 50 S CB 1.377 64.338 63.200 -0.397 0.000 1.095 50 S HN 0.361 nan 8.310 nan 0.000 0.476 51 I N 2.266 122.648 120.570 -0.314 0.000 2.496 51 I HA 0.553 4.723 4.170 0.000 0.000 0.285 51 I C 0.875 177.079 176.117 0.145 0.000 1.080 51 I CA 1.069 62.277 61.300 -0.154 0.000 1.404 51 I CB 0.571 38.408 38.000 -0.271 0.000 1.403 51 I HN 0.756 nan 8.210 nan 0.000 0.539 52 G N 2.581 111.502 108.800 0.202 0.000 2.556 52 G HA2 0.511 4.471 3.960 0.000 0.000 0.294 52 G HA3 0.511 4.471 3.960 0.000 0.000 0.294 52 G C -0.021 174.969 174.900 0.151 0.000 1.516 52 G CA -0.050 45.158 45.100 0.180 0.000 0.824 52 G HN 0.983 nan 8.290 nan 0.000 0.535 53 G N -0.131 108.771 108.800 0.169 0.000 2.238 53 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 53 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 53 G C 0.054 175.036 174.900 0.136 0.000 0.996 53 G CA 0.398 45.619 45.100 0.202 0.000 0.632 53 G HN 0.826 nan 8.290 nan 0.000 0.503 54 D N 0.667 121.141 120.400 0.123 0.000 2.382 54 D HA 0.355 4.995 4.640 0.000 0.000 0.240 54 D C 0.910 177.263 176.300 0.088 0.000 1.146 54 D CA -0.029 54.034 54.000 0.106 0.000 0.897 54 D CB 0.971 41.847 40.800 0.126 0.000 1.197 54 D HN 0.143 nan 8.370 nan 0.000 0.432 55 I N 1.392 122.003 120.570 0.068 0.000 2.710 55 I HA -0.090 4.080 4.170 0.000 0.000 0.286 55 I C 0.209 176.403 176.117 0.128 0.000 1.181 55 I CA 0.419 61.753 61.300 0.056 0.000 1.430 55 I CB -0.016 37.996 38.000 0.020 0.000 1.367 55 I HN 0.161 nan 8.210 nan 0.000 0.577 56 F N 5.575 125.516 119.950 -0.015 0.000 2.388 56 F HA 0.327 4.854 4.527 0.000 0.000 0.358 56 F C 1.122 176.911 175.800 -0.020 0.000 1.122 56 F CA -0.240 57.752 58.000 -0.014 0.000 1.056 56 F CB 1.229 40.232 39.000 0.006 0.000 1.155 56 F HN 0.454 nan 8.300 nan 0.000 0.461 57 S N 3.966 119.302 115.700 -0.606 0.000 2.607 57 S HA -0.101 4.369 4.470 0.000 0.000 0.224 57 S C 0.568 174.759 174.600 -0.682 0.000 0.969 57 S CA 0.467 58.365 58.200 -0.504 0.000 0.927 57 S CB -0.947 62.051 63.200 -0.336 0.000 0.772 57 S HN 0.777 nan 8.310 nan 0.000 0.533 58 N N 1.899 119.784 118.700 -1.359 0.000 2.689 58 N HA -0.228 4.512 4.740 0.000 0.000 0.263 58 N C 0.468 175.675 175.510 -0.504 0.000 0.987 58 N CA 0.305 52.797 53.050 -0.930 0.000 0.782 58 N CB -0.846 37.283 38.487 -0.597 0.000 0.903 58 N HN 0.424 nan 8.380 nan 0.000 0.547 59 R N 0.104 120.318 120.500 -0.476 0.000 2.237 59 R HA -0.021 4.319 4.340 0.000 0.000 0.219 59 R C 0.950 177.148 176.300 -0.171 0.000 1.080 59 R CA 1.109 57.045 56.100 -0.274 0.000 0.995 59 R CB 0.089 30.238 30.300 -0.253 0.000 0.875 59 R HN 0.423 nan 8.270 nan 0.000 0.462 60 E N -0.584 119.532 120.200 -0.141 0.000 2.472 60 E HA 0.076 4.426 4.350 0.000 0.000 0.196 60 E C 1.037 177.588 176.600 -0.082 0.000 1.033 60 E CA 0.570 56.929 56.400 -0.068 0.000 0.886 60 E CB 0.912 30.619 29.700 0.012 0.000 0.944 60 E HN 0.449 nan 8.360 nan 0.000 0.492 61 G N 2.368 111.083 108.800 -0.142 0.000 2.155 61 G HA2 -0.378 3.582 3.960 0.000 0.000 0.257 61 G HA3 -0.378 3.582 3.960 0.000 0.000 0.257 61 G C 1.012 175.816 174.900 -0.161 0.000 0.983 61 G CA 0.985 45.997 45.100 -0.147 0.000 0.676 61 G HN 0.301 nan 8.290 nan 0.000 0.528 62 K N -0.816 119.479 120.400 -0.176 0.000 2.211 62 K HA 0.197 4.517 4.320 0.000 0.000 0.203 62 K C 1.348 177.704 176.600 -0.406 0.000 1.050 62 K CA 0.456 56.637 56.287 -0.177 0.000 0.945 62 K CB 0.069 32.581 32.500 0.020 0.000 0.732 62 K HN 0.447 nan 8.250 nan 0.000 0.451 63 L N 2.816 123.650 121.223 -0.649 0.000 2.375 63 L HA 0.222 4.562 4.340 0.000 0.000 0.271 63 L C -2.096 174.522 176.870 -0.421 0.000 1.107 63 L CA -2.354 51.944 54.840 -0.905 0.000 0.806 63 L CB 0.573 41.688 42.059 -1.574 0.000 1.146 63 L HN -0.070 nan 8.230 nan 0.000 0.447 64 P HA 0.046 nan 4.420 nan 0.000 0.265 64 P C -0.222 177.222 177.300 0.240 0.000 1.222 64 P CA -0.039 63.105 63.100 0.074 0.000 0.767 64 P CB 0.627 32.426 31.700 0.166 0.000 0.801 65 G N 3.042 111.919 108.800 0.128 0.000 2.451 65 G HA2 0.548 4.508 3.960 0.000 0.000 0.303 65 G HA3 0.548 4.508 3.960 0.000 0.000 0.303 65 G C -0.887 174.057 174.900 0.074 0.000 1.166 65 G CA -0.449 44.736 45.100 0.142 0.000 0.884 65 G HN 0.588 nan 8.290 nan 0.000 0.514 66 K N 0.201 120.623 120.400 0.036 0.000 2.583 66 K HA 0.275 4.595 4.320 0.000 0.000 0.260 66 K C -0.522 176.057 176.600 -0.036 0.000 0.931 66 K CA -0.599 55.683 56.287 -0.008 0.000 0.849 66 K CB 1.348 33.835 32.500 -0.022 0.000 1.347 66 K HN 0.507 nan 8.250 nan 0.000 0.425 67 S N 1.221 116.901 115.700 -0.033 0.000 2.575 67 S HA 0.256 4.726 4.470 0.000 0.000 0.295 67 S C 1.158 175.721 174.600 -0.061 0.000 1.267 67 S CA 1.214 59.389 58.200 -0.041 0.000 1.074 67 S CB 0.645 63.827 63.200 -0.031 0.000 0.829 67 S HN 0.982 nan 8.310 nan 0.000 0.497 68 G N 2.643 111.400 108.800 -0.071 0.000 2.217 68 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 68 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 68 G C 0.149 174.965 174.900 -0.141 0.000 0.990 68 G CA 0.213 45.259 45.100 -0.091 0.000 0.627 68 G HN 0.751 nan 8.290 nan 0.000 0.522 69 R N 1.721 122.121 120.500 -0.166 0.000 2.221 69 R HA 0.538 4.878 4.340 0.000 0.000 0.327 69 R C 0.079 176.202 176.300 -0.296 0.000 1.033 69 R CA 0.521 56.450 56.100 -0.286 0.000 0.887 69 R CB 0.447 30.554 30.300 -0.322 0.000 1.057 69 R HN 0.332 nan 8.270 nan 0.000 0.455 70 T N 0.884 115.222 114.554 -0.361 0.000 2.855 70 T HA 0.442 4.792 4.350 0.000 0.000 0.281 70 T C -0.630 173.844 174.700 -0.376 0.000 1.007 70 T CA -0.752 61.195 62.100 -0.255 0.000 1.009 70 T CB 0.968 69.733 68.868 -0.172 0.000 0.983 70 T HN 0.534 nan 8.240 nan 0.000 0.455 71 W N 1.174 122.391 121.300 -0.138 0.000 2.516 71 W HA 0.730 5.391 4.660 0.000 0.000 0.343 71 W C 0.714 177.138 176.519 -0.159 0.000 1.094 71 W CA -0.973 56.294 57.345 -0.131 0.000 1.250 71 W CB 1.608 31.094 29.460 0.044 0.000 1.308 71 W HN 0.537 nan 8.180 nan 0.000 0.588 72 R N 1.026 121.471 120.500 -0.092 0.000 2.808 72 R HA 0.435 4.775 4.340 0.000 0.000 0.272 72 R C -0.930 175.187 176.300 -0.306 0.000 0.995 72 R CA -1.101 54.824 56.100 -0.292 0.000 0.917 72 R CB 2.723 32.611 30.300 -0.687 0.000 1.217 72 R HN 0.640 nan 8.270 nan 0.000 0.471 73 E N 0.512 120.677 120.200 -0.058 0.000 2.392 73 E HA 0.834 5.184 4.350 0.000 0.000 0.269 73 E C -1.668 175.037 176.600 0.175 0.000 0.924 73 E CA -1.222 55.210 56.400 0.053 0.000 0.784 73 E CB 2.319 32.023 29.700 0.007 0.000 1.292 73 E HN 0.562 nan 8.360 nan 0.000 0.447 74 A N 1.575 124.499 122.820 0.174 0.000 2.574 74 A HA 0.466 4.786 4.320 0.000 0.000 0.297 74 A C -1.659 176.002 177.584 0.128 0.000 1.062 74 A CA -0.950 51.145 52.037 0.097 0.000 0.686 74 A CB 1.491 20.380 19.000 -0.185 0.000 1.285 74 A HN 0.628 nan 8.150 nan 0.000 0.403 75 D N 1.265 121.781 120.400 0.193 0.000 2.389 75 D HA 0.452 5.092 4.640 0.000 0.000 0.247 75 D C -0.032 176.364 176.300 0.160 0.000 1.128 75 D CA 0.579 54.672 54.000 0.155 0.000 0.884 75 D CB 0.610 41.461 40.800 0.084 0.000 1.194 75 D HN 0.292 nan 8.370 nan 0.000 0.441 76 I N 2.616 123.186 120.570 -0.000 0.000 2.603 76 I HA 0.194 4.365 4.170 0.000 0.000 0.300 76 I C 0.546 176.565 176.117 -0.164 0.000 1.017 76 I CA -0.563 60.621 61.300 -0.194 0.000 1.098 76 I CB 1.540 39.096 38.000 -0.741 0.000 1.279 76 I HN 0.379 nan 8.210 nan 0.000 0.437 77 N N 2.548 121.152 118.700 -0.160 0.000 2.753 77 N HA -0.297 4.443 4.740 0.000 0.000 0.251 77 N C -0.429 175.061 175.510 -0.033 0.000 1.097 77 N CA 0.816 53.805 53.050 -0.102 0.000 0.786 77 N CB -1.702 36.719 38.487 -0.110 0.000 1.137 77 N HN 0.644 nan 8.380 nan 0.000 0.566 78 Y N 1.304 121.544 120.300 -0.100 0.000 2.304 78 Y HA 0.398 4.948 4.550 0.000 0.000 0.328 78 Y C 1.820 177.655 175.900 -0.108 0.000 1.123 78 Y CA 0.965 59.014 58.100 -0.086 0.000 1.218 78 Y CB 0.851 39.264 38.460 -0.079 0.000 1.207 78 Y HN 0.175 nan 8.280 nan 0.000 0.495 79 T N -0.198 113.849 114.554 -0.846 0.000 3.221 79 T HA 0.370 4.720 4.350 0.000 0.000 0.250 79 T C 0.112 174.348 174.700 -0.773 0.000 0.988 79 T CA 0.505 62.263 62.100 -0.570 0.000 1.163 79 T CB -0.388 68.274 68.868 -0.343 0.000 1.098 79 T HN 0.672 nan 8.240 nan 0.000 0.422 80 S N -0.766 114.359 115.700 -0.959 0.000 2.611 80 S HA 0.693 5.163 4.470 0.000 0.000 0.268 80 S C 0.375 174.740 174.600 -0.391 0.000 1.156 80 S CA -0.142 57.738 58.200 -0.533 0.000 0.817 80 S CB 1.143 64.199 63.200 -0.240 0.000 1.122 80 S HN 1.783 nan 8.310 nan 0.000 0.466 81 G N 0.468 109.187 108.800 -0.134 0.000 2.512 81 G HA2 -0.046 3.914 3.960 0.000 0.000 0.240 81 G HA3 -0.046 3.914 3.960 0.000 0.000 0.240 81 G C -0.743 174.131 174.900 -0.043 0.000 1.246 81 G CA -0.190 44.785 45.100 -0.208 0.000 0.919 81 G HN 1.131 nan 8.290 nan 0.000 0.577 82 F N 2.164 122.230 119.950 0.193 0.000 2.418 82 F HA 0.547 5.074 4.527 0.000 0.000 0.341 82 F C 1.768 177.750 175.800 0.304 0.000 1.120 82 F CA -0.276 57.865 58.000 0.235 0.000 1.232 82 F CB 0.609 39.693 39.000 0.139 0.000 1.175 82 F HN 0.409 nan 8.300 nan 0.000 0.569 83 R N 1.973 122.769 120.500 0.494 0.000 2.623 83 R HA 0.042 4.383 4.340 0.000 0.000 0.271 83 R C 0.215 176.670 176.300 0.258 0.000 1.043 83 R CA -0.301 56.020 56.100 0.368 0.000 1.083 83 R CB 0.191 30.623 30.300 0.220 0.000 0.974 83 R HN 0.742 nan 8.270 nan 0.000 0.436 84 N N -0.136 118.700 118.700 0.227 0.000 2.452 84 N HA -0.021 4.720 4.740 0.000 0.000 0.296 84 N C 0.237 175.769 175.510 0.037 0.000 1.304 84 N CA -0.422 52.694 53.050 0.109 0.000 0.956 84 N CB 0.186 38.730 38.487 0.095 0.000 1.106 84 N HN 0.446 nan 8.380 nan 0.000 0.555 85 S N -3.168 112.532 115.700 0.001 0.000 2.601 85 S HA 0.259 4.729 4.470 0.000 0.000 0.244 85 S C -0.942 173.653 174.600 -0.008 0.000 1.001 85 S CA -0.728 57.452 58.200 -0.034 0.000 0.984 85 S CB -0.600 62.564 63.200 -0.061 0.000 0.842 85 S HN 0.442 nan 8.310 nan 0.000 0.474 86 D N 2.446 122.866 120.400 0.033 0.000 2.217 86 D HA 0.535 5.175 4.640 0.000 0.000 0.243 86 D C -0.049 176.285 176.300 0.056 0.000 1.054 86 D CA -0.292 53.757 54.000 0.082 0.000 0.838 86 D CB 1.157 42.005 40.800 0.079 0.000 1.162 86 D HN 0.162 nan 8.370 nan 0.000 0.472 87 R N 1.383 121.950 120.500 0.111 0.000 2.698 87 R HA 0.553 4.893 4.340 0.000 0.000 0.275 87 R C -0.713 175.762 176.300 0.291 0.000 1.001 87 R CA -0.838 55.329 56.100 0.112 0.000 0.896 87 R CB 2.248 32.530 30.300 -0.031 0.000 1.218 87 R HN 0.472 nan 8.270 nan 0.000 0.462 88 I N 2.256 122.982 120.570 0.261 0.000 2.441 88 I HA 0.388 4.558 4.170 0.000 0.000 0.295 88 I C -1.096 175.202 176.117 0.302 0.000 0.994 88 I CA -0.938 60.572 61.300 0.349 0.000 1.144 88 I CB 1.040 39.230 38.000 0.317 0.000 1.314 88 I HN 0.244 nan 8.210 nan 0.000 0.445 89 L N 8.420 129.840 121.223 0.329 0.000 2.333 89 L HA 0.461 4.801 4.340 0.000 0.000 0.280 89 L C -1.030 176.188 176.870 0.580 0.000 1.004 89 L CA -0.684 54.324 54.840 0.280 0.000 0.820 89 L CB 0.955 43.008 42.059 -0.012 0.000 1.247 89 L HN 0.600 nan 8.230 nan 0.000 0.416 90 Y N 0.226 120.774 120.300 0.412 0.000 2.477 90 Y HA 0.758 5.308 4.550 0.000 0.000 0.347 90 Y C 0.052 175.999 175.900 0.078 0.000 0.981 90 Y CA -1.379 56.916 58.100 0.326 0.000 1.033 90 Y CB 1.368 39.980 38.460 0.254 0.000 1.245 90 Y HN 0.576 nan 8.280 nan 0.000 0.455 91 S N 0.477 115.986 115.700 -0.318 0.000 2.722 91 S HA 0.359 4.829 4.470 0.000 0.000 0.292 91 S C 0.712 174.764 174.600 -0.914 0.000 1.135 91 S CA -0.159 57.452 58.200 -0.981 0.000 1.003 91 S CB 1.253 63.532 63.200 -1.535 0.000 1.067 91 S HN 0.928 nan 8.310 nan 0.000 0.546 92 S N 0.253 115.431 115.700 -0.871 0.000 2.442 92 S HA -0.119 4.351 4.470 0.000 0.000 0.236 92 S C 0.761 174.750 174.600 -1.018 0.000 1.007 92 S CA 1.005 58.682 58.200 -0.871 0.000 0.965 92 S CB -0.784 62.103 63.200 -0.521 0.000 0.773 92 S HN 0.906 nan 8.310 nan 0.000 0.504 93 D N -0.809 119.129 120.400 -0.769 0.000 2.388 93 D HA 0.064 4.704 4.640 0.000 0.000 0.221 93 D C -0.421 175.695 176.300 -0.306 0.000 1.133 93 D CA -0.743 52.973 54.000 -0.472 0.000 0.831 93 D CB -1.278 39.373 40.800 -0.249 0.000 0.962 93 D HN 0.589 nan 8.370 nan 0.000 0.502 94 W N -0.385 120.827 121.300 -0.146 0.000 4.949 94 W HA -0.211 4.450 4.660 0.000 0.000 0.380 94 W C -0.827 175.704 176.519 0.020 0.000 1.446 94 W CA -0.568 56.747 57.345 -0.051 0.000 0.869 94 W CB -2.124 27.297 29.460 -0.064 0.000 2.591 94 W HN 0.003 nan 8.180 nan 0.000 1.398 95 L N 1.529 122.808 121.223 0.092 0.000 2.334 95 L HA 0.510 4.850 4.340 0.000 0.000 0.277 95 L C 0.654 177.754 176.870 0.385 0.000 1.075 95 L CA -0.855 54.117 54.840 0.220 0.000 0.804 95 L CB 0.523 42.750 42.059 0.280 0.000 1.174 95 L HN -0.069 nan 8.230 nan 0.000 0.438 96 I N 3.733 124.479 120.570 0.292 0.000 2.436 96 I HA 0.377 4.547 4.170 0.000 0.000 0.289 96 I C -0.544 175.656 176.117 0.137 0.000 1.010 96 I CA -0.631 60.864 61.300 0.325 0.000 1.098 96 I CB 1.095 39.236 38.000 0.235 0.000 1.266 96 I HN 0.465 nan 8.210 nan 0.000 0.434 97 Y N 4.654 125.102 120.300 0.247 0.000 2.633 97 Y HA 0.636 5.186 4.550 0.000 0.000 0.339 97 Y C 0.059 176.055 175.900 0.159 0.000 1.045 97 Y CA -0.799 57.391 58.100 0.151 0.000 1.098 97 Y CB 2.433 40.925 38.460 0.053 0.000 1.296 97 Y HN 0.487 nan 8.280 nan 0.000 0.494 98 K N -0.657 119.912 120.400 0.282 0.000 2.532 98 K HA 0.781 5.101 4.320 0.000 0.000 0.265 98 K C -1.652 174.981 176.600 0.054 0.000 0.948 98 K CA -0.908 55.451 56.287 0.120 0.000 0.842 98 K CB 2.452 34.742 32.500 -0.350 0.000 1.392 98 K HN 0.536 nan 8.250 nan 0.000 0.436 99 T N 0.041 114.583 114.554 -0.020 0.000 2.933 99 T HA 0.385 4.735 4.350 0.000 0.000 0.305 99 T C -0.279 174.361 174.700 -0.100 0.000 1.092 99 T CA -0.247 61.716 62.100 -0.230 0.000 1.008 99 T CB 1.588 70.106 68.868 -0.582 0.000 1.102 99 T HN 0.798 nan 8.240 nan 0.000 0.469 100 T N -0.443 114.043 114.554 -0.113 0.000 3.058 100 T HA 0.243 4.593 4.350 0.000 0.000 0.278 100 T C 0.113 174.787 174.700 -0.045 0.000 0.974 100 T CA -0.043 62.055 62.100 -0.004 0.000 0.893 100 T CB -0.052 68.838 68.868 0.037 0.000 1.138 100 T HN 0.611 nan 8.240 nan 0.000 0.529 101 D N 0.286 120.620 120.400 -0.110 0.000 2.788 101 D HA 0.118 4.758 4.640 0.000 0.000 0.289 101 D C 0.140 176.426 176.300 -0.022 0.000 1.340 101 D CA -0.730 53.232 54.000 -0.063 0.000 0.831 101 D CB -1.325 39.431 40.800 -0.072 0.000 1.103 101 D HN 0.554 nan 8.370 nan 0.000 0.476 102 H N 0.883 119.822 119.070 -0.219 0.000 2.672 102 H HA -0.293 4.263 4.556 0.000 0.000 0.325 102 H C -0.520 174.745 175.328 -0.105 0.000 1.158 102 H CA 0.561 56.475 56.048 -0.224 0.000 1.134 102 H CB -1.257 28.514 29.762 0.015 0.000 1.553 102 H HN 0.435 nan 8.280 nan 0.000 0.419 103 Y N -2.352 117.821 120.300 -0.211 0.000 4.604 103 Y HA -0.407 4.143 4.550 0.000 0.000 0.230 103 Y C 1.700 177.389 175.900 -0.352 0.000 1.066 103 Y CA 1.316 59.200 58.100 -0.361 0.000 1.990 103 Y CB -2.013 36.433 38.460 -0.023 0.000 1.619 103 Y HN 0.552 nan 8.280 nan 0.000 0.649 104 Q N 0.213 119.887 119.800 -0.210 0.000 2.062 104 Q HA -0.012 4.329 4.340 0.000 0.000 0.196 104 Q C 1.138 177.032 176.000 -0.177 0.000 0.967 104 Q CA 1.646 57.382 55.803 -0.112 0.000 0.832 104 Q CB 0.322 29.023 28.738 -0.063 0.000 0.899 104 Q HN 0.601 nan 8.270 nan 0.000 0.442 105 T N -2.563 111.782 114.554 -0.349 0.000 2.896 105 T HA 0.638 4.988 4.350 0.000 0.000 0.297 105 T C -0.857 173.542 174.700 -0.502 0.000 1.108 105 T CA -0.844 61.110 62.100 -0.243 0.000 1.004 105 T CB 1.309 70.121 68.868 -0.093 0.000 1.159 105 T HN -0.024 nan 8.240 nan 0.000 0.499 106 F N -0.207 119.747 119.950 0.008 0.000 2.603 106 F HA 0.736 5.263 4.527 0.000 0.000 0.317 106 F C 0.248 176.105 175.800 0.095 0.000 1.066 106 F CA -0.809 57.213 58.000 0.036 0.000 0.941 106 F CB 2.914 41.920 39.000 0.009 0.000 1.291 106 F HN 0.645 nan 8.300 nan 0.000 0.472 107 T N 0.961 115.703 114.554 0.313 0.000 2.928 107 T HA 0.237 4.588 4.350 0.000 0.000 0.296 107 T C -0.904 173.833 174.700 0.063 0.000 1.000 107 T CA -0.946 61.247 62.100 0.156 0.000 0.989 107 T CB 1.588 70.452 68.868 -0.006 0.000 1.005 107 T HN 0.464 nan 8.240 nan 0.000 0.442 108 K N 3.451 123.774 120.400 -0.129 0.000 2.379 108 K HA 0.291 4.611 4.320 0.000 0.000 0.284 108 K C 0.923 177.353 176.600 -0.284 0.000 1.044 108 K CA -0.170 55.746 56.287 -0.618 0.000 0.974 108 K CB 0.176 32.331 32.500 -0.575 0.000 0.962 108 K HN 0.713 nan 8.250 nan 0.000 0.474 109 I N 0.473 120.898 120.570 -0.243 0.000 4.288 109 I HA 0.274 4.444 4.170 0.000 0.000 0.331 109 I C 0.233 176.312 176.117 -0.063 0.000 1.322 109 I CA -0.604 60.632 61.300 -0.106 0.000 1.149 109 I CB 0.341 38.308 38.000 -0.055 0.000 1.112 109 I HN 0.291 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.452 120.500 -0.081 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 110 R CB 0.000 30.335 30.300 0.058 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535