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 2nx5_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.172 176.117 0.091 0.000 1.063 1 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 1 I CB 0.000 38.003 38.000 0.006 0.000 1.214 2 Q N 2.264 122.126 119.800 0.103 0.000 2.274 2 Q HA 0.666 5.006 4.340 0.000 0.000 0.268 2 Q C -1.231 174.869 176.000 0.167 0.000 1.015 2 Q CA -0.440 55.467 55.803 0.174 0.000 0.775 2 Q CB 1.975 30.798 28.738 0.142 0.000 1.256 2 Q HN 0.319 nan 8.270 nan 0.000 0.442 3 R N 1.280 121.918 120.500 0.231 0.000 2.673 3 R HA 0.450 4.790 4.340 0.000 0.000 0.281 3 R C -1.163 175.240 176.300 0.172 0.000 0.991 3 R CA -0.777 55.428 56.100 0.175 0.000 0.896 3 R CB 2.446 32.834 30.300 0.148 0.000 1.201 3 R HN 0.482 nan 8.270 nan 0.000 0.457 4 T N 3.632 118.257 114.554 0.118 0.000 2.780 4 T HA 0.318 4.668 4.350 0.000 0.000 0.294 4 T C -2.230 172.504 174.700 0.055 0.000 0.949 4 T CA -1.916 60.230 62.100 0.077 0.000 1.074 4 T CB 0.731 69.645 68.868 0.077 0.000 0.910 4 T HN 0.283 nan 8.240 nan 0.000 0.501 5 P HA 0.154 nan 4.420 nan 0.000 0.266 5 P C -0.515 176.812 177.300 0.045 0.000 1.215 5 P CA -0.139 62.990 63.100 0.049 0.000 0.763 5 P CB 0.383 31.947 31.700 -0.228 0.000 0.806 6 K N 3.514 123.962 120.400 0.080 0.000 2.237 6 K HA 0.436 4.756 4.320 0.000 0.000 0.270 6 K C 0.235 176.859 176.600 0.041 0.000 1.015 6 K CA -0.397 55.921 56.287 0.052 0.000 0.949 6 K CB 0.573 33.103 32.500 0.050 0.000 0.976 6 K HN 0.452 nan 8.250 nan 0.000 0.472 7 I N 1.857 122.463 120.570 0.060 0.000 2.533 7 I HA 0.216 4.386 4.170 0.000 0.000 0.290 7 I C -0.615 175.593 176.117 0.152 0.000 1.056 7 I CA -0.671 60.681 61.300 0.087 0.000 1.057 7 I CB 2.045 40.080 38.000 0.057 0.000 1.240 7 I HN 0.379 nan 8.210 nan 0.000 0.423 8 Q N 4.849 124.800 119.800 0.252 0.000 2.305 8 Q HA 0.615 4.955 4.340 0.000 0.000 0.271 8 Q C -1.496 174.780 176.000 0.460 0.000 1.046 8 Q CA -0.806 55.204 55.803 0.345 0.000 0.798 8 Q CB 3.595 32.559 28.738 0.376 0.000 1.286 8 Q HN 0.424 nan 8.270 nan 0.000 0.435 9 V N 3.389 123.554 119.914 0.418 0.000 2.513 9 V HA 0.673 4.793 4.120 0.000 0.000 0.299 9 V C -0.930 175.533 176.094 0.615 0.000 1.035 9 V CA -0.643 61.891 62.300 0.390 0.000 0.889 9 V CB 0.616 32.626 31.823 0.311 0.000 0.988 9 V HN 0.771 nan 8.190 nan 0.000 0.440 10 Y N 1.108 121.600 120.300 0.319 0.000 2.741 10 Y HA 0.712 5.262 4.550 0.000 0.000 0.339 10 Y C -0.404 175.655 175.900 0.265 0.000 1.226 10 Y CA -1.275 57.059 58.100 0.389 0.000 1.072 10 Y CB 0.743 39.339 38.460 0.227 0.000 1.331 10 Y HN 0.601 nan 8.280 nan 0.000 0.453 11 S N 0.918 116.905 115.700 0.478 0.000 2.617 11 S HA 0.470 4.940 4.470 0.000 0.000 0.283 11 S C 0.784 175.527 174.600 0.239 0.000 1.189 11 S CA -0.451 57.925 58.200 0.292 0.000 1.036 11 S CB 2.231 65.723 63.200 0.486 0.000 1.014 11 S HN 1.027 nan 8.310 nan 0.000 0.522 12 R N 0.762 121.341 120.500 0.131 0.000 2.070 12 R HA -0.049 4.291 4.340 0.000 0.000 0.233 12 R C 0.231 176.406 176.300 -0.208 0.000 1.137 12 R CA 1.222 57.276 56.100 -0.077 0.000 0.945 12 R CB -0.215 29.979 30.300 -0.176 0.000 0.845 12 R HN 0.803 nan 8.270 nan 0.000 0.430 13 H N -0.319 118.858 119.070 0.179 0.000 2.616 13 H HA 0.331 4.887 4.556 0.000 0.000 0.353 13 H C -2.287 173.140 175.328 0.166 0.000 1.170 13 H CA -2.691 53.441 56.048 0.140 0.000 1.212 13 H CB 1.016 30.843 29.762 0.108 0.000 1.653 13 H HN 0.059 nan 8.280 nan 0.000 0.537 14 P HA -0.051 nan 4.420 nan 0.000 0.263 14 P C -0.576 176.852 177.300 0.214 0.000 1.175 14 P CA 0.176 63.399 63.100 0.204 0.000 0.761 14 P CB 0.320 32.104 31.700 0.140 0.000 0.794 15 A N 3.677 126.646 122.820 0.249 0.000 2.444 15 A HA 0.154 4.474 4.320 0.000 0.000 0.273 15 A C 0.158 177.832 177.584 0.150 0.000 1.136 15 A CA 0.074 52.269 52.037 0.263 0.000 0.799 15 A CB -0.377 18.909 19.000 0.476 0.000 1.081 15 A HN 0.517 nan 8.150 nan 0.000 0.509 16 E N 3.115 123.365 120.200 0.084 0.000 2.235 16 E HA 0.129 4.479 4.350 0.000 0.000 0.252 16 E C -0.948 175.658 176.600 0.009 0.000 0.886 16 E CA -0.956 55.471 56.400 0.045 0.000 0.767 16 E CB 1.016 30.732 29.700 0.027 0.000 1.205 16 E HN 0.696 nan 8.360 nan 0.000 0.421 17 N N 1.558 120.274 118.700 0.026 0.000 2.294 17 N HA -0.058 4.682 4.740 0.000 0.000 0.263 17 N C 1.052 176.550 175.510 -0.021 0.000 1.281 17 N CA 1.598 54.653 53.050 0.007 0.000 0.846 17 N CB 1.039 39.547 38.487 0.035 0.000 1.061 17 N HN 0.949 nan 8.380 nan 0.000 0.478 18 G N 1.400 110.171 108.800 -0.050 0.000 2.349 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.213 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.213 18 G C 0.212 175.066 174.900 -0.078 0.000 1.044 18 G CA -0.058 45.010 45.100 -0.052 0.000 0.633 18 G HN 0.616 nan 8.290 nan 0.000 0.506 19 K N 2.181 122.529 120.400 -0.087 0.000 2.249 19 K HA 0.499 4.819 4.320 0.000 0.000 0.280 19 K C 0.891 177.397 176.600 -0.157 0.000 1.033 19 K CA 0.443 56.672 56.287 -0.097 0.000 0.946 19 K CB 0.771 33.227 32.500 -0.073 0.000 1.005 19 K HN 0.600 nan 8.250 nan 0.000 0.469 20 S N 3.569 119.183 115.700 -0.144 0.000 2.549 20 S HA 0.145 4.615 4.470 0.000 0.000 0.279 20 S C -0.024 174.482 174.600 -0.156 0.000 1.321 20 S CA -0.478 57.608 58.200 -0.190 0.000 1.054 20 S CB 0.778 63.890 63.200 -0.145 0.000 0.899 20 S HN 0.794 nan 8.310 nan 0.000 0.497 21 N N 1.171 119.736 118.700 -0.224 0.000 3.439 21 N HA 0.538 5.278 4.740 0.000 0.000 0.343 21 N C -1.916 173.622 175.510 0.046 0.000 1.597 21 N CA -0.682 52.386 53.050 0.030 0.000 0.733 21 N CB 1.220 39.720 38.487 0.022 0.000 1.973 21 N HN 0.597 nan 8.380 nan 0.000 0.646 22 F N 1.153 121.299 119.950 0.326 0.000 2.539 22 F HA 0.440 4.967 4.527 0.000 0.000 0.318 22 F C -0.166 175.585 175.800 -0.082 0.000 1.135 22 F CA -0.687 57.418 58.000 0.176 0.000 0.915 22 F CB 1.619 40.647 39.000 0.047 0.000 1.176 22 F HN 0.234 nan 8.300 nan 0.000 0.440 23 L N 5.141 126.088 121.223 -0.460 0.000 2.290 23 L HA 0.494 4.834 4.340 0.000 0.000 0.284 23 L C -0.844 175.797 176.870 -0.381 0.000 1.078 23 L CA -0.050 54.239 54.840 -0.918 0.000 0.815 23 L CB 0.252 41.359 42.059 -1.585 0.000 1.162 23 L HN 0.461 nan 8.230 nan 0.000 0.435 24 N N 3.662 122.112 118.700 -0.417 0.000 2.284 24 N HA 0.359 5.099 4.740 0.000 0.000 0.300 24 N C -1.517 173.826 175.510 -0.279 0.000 1.047 24 N CA -0.335 52.502 53.050 -0.354 0.000 0.821 24 N CB 1.893 39.969 38.487 -0.683 0.000 1.337 24 N HN 0.606 nan 8.380 nan 0.000 0.482 25 c N 3.798 122.392 118.600 -0.010 0.000 2.291 25 c HA 0.386 4.956 4.570 0.000 0.000 0.322 25 c C -0.805 173.475 174.090 0.316 0.000 1.205 25 c CA -0.738 55.667 56.329 0.126 0.000 1.495 25 c CB -1.441 41.115 42.510 0.077 0.000 2.127 25 c HN 0.654 nan 8.230 nan 0.000 0.452 26 Y N 7.036 127.491 120.300 0.258 0.000 2.518 26 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 26 Y C 0.039 176.117 175.900 0.296 0.000 0.982 26 Y CA -0.633 57.662 58.100 0.325 0.000 1.234 26 Y CB 0.822 39.532 38.460 0.417 0.000 1.114 26 Y HN 0.629 nan 8.280 nan 0.000 0.515 27 V N 3.970 123.919 119.914 0.058 0.000 2.370 27 V HA 0.846 4.966 4.120 0.000 0.000 0.279 27 V C -0.230 175.925 176.094 0.102 0.000 1.029 27 V CA -0.194 62.136 62.300 0.051 0.000 0.870 27 V CB 0.490 32.362 31.823 0.081 0.000 0.984 27 V HN 0.772 nan 8.190 nan 0.000 0.451 28 S N 2.491 118.212 115.700 0.035 0.000 2.651 28 S HA 0.877 5.347 4.470 0.000 0.000 0.279 28 S C 0.686 175.375 174.600 0.148 0.000 1.148 28 S CA 0.107 58.325 58.200 0.030 0.000 0.837 28 S CB 1.434 64.471 63.200 -0.272 0.000 1.138 28 S HN 2.573 nan 8.310 nan 0.000 0.478 29 G N 0.191 109.016 108.800 0.041 0.000 2.184 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.264 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.264 29 G C -0.157 174.796 174.900 0.089 0.000 0.975 29 G CA 0.502 45.636 45.100 0.056 0.000 0.642 29 G HN 1.670 nan 8.290 nan 0.000 0.536 30 F N -0.053 119.930 119.950 0.056 0.000 2.397 30 F HA 0.877 5.404 4.527 0.000 0.000 0.331 30 F C 0.078 176.019 175.800 0.236 0.000 1.090 30 F CA -1.605 56.390 58.000 -0.009 0.000 1.065 30 F CB 1.277 40.071 39.000 -0.343 0.000 1.184 30 F HN 0.137 nan 8.300 nan 0.000 0.499 31 H N 2.387 121.656 119.070 0.333 0.000 2.947 31 H HA 0.394 4.950 4.556 0.000 0.000 0.354 31 H C -2.901 172.720 175.328 0.489 0.000 1.085 31 H CA -1.687 54.606 56.048 0.408 0.000 1.253 31 H CB 3.115 32.983 29.762 0.178 0.000 1.757 31 H HN 0.447 nan 8.280 nan 0.000 0.523 32 P HA 0.095 nan 4.420 nan 0.000 0.312 32 P C 0.824 178.269 177.300 0.242 0.000 1.308 32 P CA -0.069 63.095 63.100 0.105 0.000 0.743 32 P CB 0.782 32.529 31.700 0.078 0.000 1.364 33 S N -1.939 113.683 115.700 -0.131 0.000 2.345 33 S HA -0.077 4.393 4.470 0.000 0.000 0.220 33 S C 0.486 175.082 174.600 -0.007 0.000 1.031 33 S CA 0.813 58.761 58.200 -0.419 0.000 0.996 33 S CB -1.489 61.273 63.200 -0.729 0.000 0.882 33 S HN 0.330 nan 8.310 nan 0.000 0.445 34 D N 2.042 122.421 120.400 -0.035 0.000 2.570 34 D HA 0.239 4.879 4.640 0.000 0.000 0.243 34 D C -0.499 175.803 176.300 0.003 0.000 1.171 34 D CA 0.793 54.773 54.000 -0.034 0.000 0.879 34 D CB 0.167 40.923 40.800 -0.073 0.000 1.143 34 D HN 0.435 nan 8.370 nan 0.000 0.511 35 I N 1.417 121.962 120.570 -0.041 0.000 2.769 35 I HA 0.191 4.361 4.170 0.000 0.000 0.298 35 I C -0.850 175.174 176.117 -0.155 0.000 1.128 35 I CA -0.791 60.429 61.300 -0.133 0.000 1.031 35 I CB 2.367 40.122 38.000 -0.409 0.000 1.235 35 I HN 0.068 nan 8.210 nan 0.000 0.423 36 E N 5.639 125.725 120.200 -0.190 0.000 2.149 36 E HA 0.483 4.833 4.350 0.000 0.000 0.255 36 E C -1.778 174.642 176.600 -0.301 0.000 0.888 36 E CA -0.490 55.785 56.400 -0.208 0.000 0.742 36 E CB 1.430 31.045 29.700 -0.141 0.000 1.164 36 E HN 0.371 nan 8.360 nan 0.000 0.422 37 V N 4.866 124.480 119.914 -0.499 0.000 2.384 37 V HA 0.412 4.532 4.120 0.000 0.000 0.287 37 V C -0.471 175.326 176.094 -0.494 0.000 1.020 37 V CA -0.702 61.209 62.300 -0.647 0.000 0.850 37 V CB 1.653 32.711 31.823 -1.275 0.000 0.987 37 V HN 0.649 nan 8.190 nan 0.000 0.436 38 D N 4.609 124.841 120.400 -0.282 0.000 2.879 38 D HA 0.543 5.183 4.640 0.000 0.000 0.236 38 D C -0.827 175.408 176.300 -0.107 0.000 1.171 38 D CA -0.346 53.557 54.000 -0.162 0.000 0.868 38 D CB 3.052 43.784 40.800 -0.112 0.000 1.598 38 D HN 0.274 nan 8.370 nan 0.000 0.497 39 L N 1.585 122.767 121.223 -0.068 0.000 2.309 39 L HA 0.499 4.839 4.340 0.000 0.000 0.282 39 L C -0.326 176.539 176.870 -0.009 0.000 1.036 39 L CA -0.638 54.178 54.840 -0.039 0.000 0.806 39 L CB 1.274 43.304 42.059 -0.049 0.000 1.220 39 L HN 0.124 nan 8.230 nan 0.000 0.429 40 L N 3.623 124.857 121.223 0.017 0.000 2.346 40 L HA 0.548 4.888 4.340 0.000 0.000 0.276 40 L C -0.401 176.488 176.870 0.030 0.000 1.006 40 L CA -0.677 54.174 54.840 0.017 0.000 0.817 40 L CB 2.027 44.088 42.059 0.004 0.000 1.272 40 L HN 0.523 nan 8.230 nan 0.000 0.421 41 K N 3.705 124.086 120.400 -0.031 0.000 2.394 41 K HA 0.302 4.622 4.320 0.000 0.000 0.260 41 K C -0.116 176.381 176.600 -0.170 0.000 0.967 41 K CA -0.387 55.780 56.287 -0.200 0.000 0.855 41 K CB 0.673 33.093 32.500 -0.134 0.000 1.101 41 K HN 0.695 nan 8.250 nan 0.000 0.433 42 N N 2.924 121.503 118.700 -0.201 0.000 2.815 42 N HA -0.220 4.520 4.740 0.000 0.000 0.247 42 N C 0.496 175.971 175.510 -0.058 0.000 1.030 42 N CA 1.551 54.535 53.050 -0.111 0.000 0.881 42 N CB -1.212 37.217 38.487 -0.096 0.000 1.134 42 N HN 1.042 nan 8.380 nan 0.000 0.582 43 G N -0.383 108.388 108.800 -0.048 0.000 2.148 43 G HA2 -0.228 3.732 3.960 0.000 0.000 0.203 43 G HA3 -0.228 3.732 3.960 0.000 0.000 0.203 43 G C -0.442 174.444 174.900 -0.024 0.000 0.993 43 G CA 0.278 45.363 45.100 -0.025 0.000 0.661 43 G HN 0.506 nan 8.290 nan 0.000 0.518 44 E N -0.128 120.054 120.200 -0.029 0.000 2.212 44 E HA 0.461 4.811 4.350 0.000 0.000 0.268 44 E C 0.201 176.791 176.600 -0.016 0.000 0.902 44 E CA -1.029 55.358 56.400 -0.022 0.000 0.779 44 E CB 1.684 31.371 29.700 -0.022 0.000 1.172 44 E HN 0.231 nan 8.360 nan 0.000 0.409 45 R N 3.372 123.863 120.500 -0.015 0.000 2.404 45 R HA 0.110 4.450 4.340 0.000 0.000 0.315 45 R C -0.410 175.887 176.300 -0.005 0.000 1.032 45 R CA -0.046 56.046 56.100 -0.014 0.000 0.992 45 R CB 0.077 30.365 30.300 -0.020 0.000 0.959 45 R HN 0.494 nan 8.270 nan 0.000 0.428 46 I N 3.919 124.489 120.570 0.001 0.000 2.416 46 I HA 0.067 4.237 4.170 0.000 0.000 0.288 46 I C 0.810 176.929 176.117 0.004 0.000 1.051 46 I CA 0.063 61.370 61.300 0.011 0.000 1.375 46 I CB 1.074 39.089 38.000 0.024 0.000 1.407 46 I HN 0.583 nan 8.210 nan 0.000 0.516 47 E N 6.103 126.307 120.200 0.007 0.000 2.349 47 E HA 0.187 4.537 4.350 0.000 0.000 0.262 47 E C -0.492 176.114 176.600 0.010 0.000 1.088 47 E CA -0.557 55.846 56.400 0.007 0.000 0.899 47 E CB 0.601 30.305 29.700 0.007 0.000 1.044 47 E HN 0.413 nan 8.360 nan 0.000 0.420 48 K N 0.330 120.736 120.400 0.011 0.000 3.239 48 K HA -0.113 4.207 4.320 0.000 0.000 0.270 48 K C -1.276 175.324 176.600 0.000 0.000 1.083 48 K CA 0.019 56.313 56.287 0.011 0.000 0.782 48 K CB -1.618 30.893 32.500 0.019 0.000 1.290 48 K HN 0.184 nan 8.250 nan 0.000 0.474 49 V N 1.838 121.752 119.914 -0.000 0.000 2.348 49 V HA 0.094 4.214 4.120 0.000 0.000 0.270 49 V C 0.797 176.855 176.094 -0.059 0.000 1.037 49 V CA -0.224 62.064 62.300 -0.019 0.000 0.872 49 V CB 1.097 32.944 31.823 0.040 0.000 1.002 49 V HN 0.235 nan 8.190 nan 0.000 0.464 50 E N 4.651 124.684 120.200 -0.278 0.000 2.349 50 E HA 0.417 4.767 4.350 0.000 0.000 0.265 50 E C -0.529 175.679 176.600 -0.654 0.000 1.064 50 E CA -0.457 55.686 56.400 -0.429 0.000 0.886 50 E CB 1.006 30.394 29.700 -0.520 0.000 1.036 50 E HN 0.850 nan 8.360 nan 0.000 0.413 51 H N -1.364 117.373 119.070 -0.554 0.000 2.928 51 H HA 0.364 4.920 4.556 0.000 0.000 0.371 51 H C -0.658 174.550 175.328 -0.199 0.000 1.186 51 H CA -1.073 54.623 56.048 -0.586 0.000 1.134 51 H CB 0.945 30.079 29.762 -1.047 0.000 1.824 51 H HN 0.503 nan 8.280 nan 0.000 0.554 52 S N 1.181 116.844 115.700 -0.061 0.000 2.634 52 S HA 0.105 4.575 4.470 0.000 0.000 0.261 52 S C -0.179 174.392 174.600 -0.049 0.000 1.271 52 S CA -0.716 57.491 58.200 0.012 0.000 0.985 52 S CB 0.507 63.794 63.200 0.147 0.000 0.968 52 S HN 0.615 nan 8.310 nan 0.000 0.568 53 D N 0.874 121.268 120.400 -0.010 0.000 2.304 53 D HA 0.221 4.861 4.640 0.000 0.000 0.250 53 D C 0.039 176.369 176.300 0.049 0.000 1.107 53 D CA -0.404 53.596 54.000 0.001 0.000 0.885 53 D CB 0.688 41.486 40.800 -0.004 0.000 1.192 53 D HN 0.459 nan 8.370 nan 0.000 0.436 54 L N 2.146 123.407 121.223 0.064 0.000 2.667 54 L HA 0.011 4.351 4.340 0.000 0.000 0.278 54 L C 0.074 176.981 176.870 0.062 0.000 1.217 54 L CA 1.105 55.984 54.840 0.065 0.000 0.935 54 L CB -0.113 41.964 42.059 0.031 0.000 1.193 54 L HN 0.244 nan 8.230 nan 0.000 0.493 55 S N 3.702 119.377 115.700 -0.041 0.000 2.607 55 S HA 0.844 5.314 4.470 0.000 0.000 0.273 55 S C -1.093 173.252 174.600 -0.426 0.000 1.148 55 S CA -0.514 57.542 58.200 -0.241 0.000 0.833 55 S CB 0.908 63.884 63.200 -0.373 0.000 1.130 55 S HN 0.507 nan 8.310 nan 0.000 0.470 56 F N -0.391 119.304 119.950 -0.424 0.000 2.650 56 F HA 0.879 5.406 4.527 0.000 0.000 0.320 56 F C -0.056 175.701 175.800 -0.072 0.000 1.091 56 F CA -0.887 56.893 58.000 -0.367 0.000 0.962 56 F CB 0.771 39.547 39.000 -0.374 0.000 1.363 56 F HN 0.390 nan 8.300 nan 0.000 0.482 57 S N 0.249 116.077 115.700 0.214 0.000 2.719 57 S HA 0.337 4.807 4.470 0.000 0.000 0.285 57 S C 0.910 175.477 174.600 -0.054 0.000 1.137 57 S CA -0.900 57.375 58.200 0.125 0.000 1.012 57 S CB 1.311 64.596 63.200 0.141 0.000 1.134 57 S HN 0.657 nan 8.310 nan 0.000 0.544 58 K N 1.104 121.407 120.400 -0.163 0.000 2.103 58 K HA -0.145 4.175 4.320 0.000 0.000 0.207 58 K C 0.767 177.016 176.600 -0.586 0.000 1.048 58 K CA 1.640 57.720 56.287 -0.345 0.000 0.930 58 K CB -0.346 32.018 32.500 -0.227 0.000 0.716 58 K HN 0.632 nan 8.250 nan 0.000 0.444 59 D N -1.362 118.829 120.400 -0.349 0.000 2.325 59 D HA -0.096 4.544 4.640 0.000 0.000 0.234 59 D C -0.301 175.900 176.300 -0.165 0.000 1.122 59 D CA -0.207 53.615 54.000 -0.297 0.000 0.850 59 D CB -0.660 40.088 40.800 -0.087 0.000 0.921 59 D HN 0.353 nan 8.370 nan 0.000 0.513 60 W N 0.078 121.361 121.300 -0.029 0.000 2.303 60 W HA -0.266 4.394 4.660 -0.000 0.000 0.267 60 W C 0.041 176.359 176.519 -0.336 0.000 1.054 60 W CA 0.359 57.571 57.345 -0.221 0.000 0.501 60 W CB -2.722 26.520 29.460 -0.363 0.000 2.076 60 W HN 0.192 nan 8.180 nan 0.000 1.317 61 S N 0.473 116.153 115.700 -0.035 0.000 2.523 61 S HA 0.616 5.086 4.470 0.000 0.000 0.275 61 S C -0.144 174.328 174.600 -0.214 0.000 1.281 61 S CA -0.783 57.352 58.200 -0.108 0.000 1.050 61 S CB 0.713 63.903 63.200 -0.017 0.000 0.937 61 S HN 0.064 nan 8.310 nan 0.000 0.492 62 F N 2.327 122.095 119.950 -0.303 0.000 2.450 62 F HA 0.465 4.992 4.527 0.000 0.000 0.339 62 F C 0.419 175.855 175.800 -0.607 0.000 1.146 62 F CA -0.454 57.228 58.000 -0.530 0.000 1.267 62 F CB 0.388 38.937 39.000 -0.752 0.000 1.178 62 F HN 0.736 nan 8.300 nan 0.000 0.585 63 Y N -0.460 119.838 120.300 -0.003 0.000 2.562 63 Y HA 0.849 5.399 4.550 -0.000 0.000 0.345 63 Y C -1.827 174.240 175.900 0.278 0.000 1.045 63 Y CA -1.969 56.179 58.100 0.080 0.000 1.028 63 Y CB 1.168 39.685 38.460 0.095 0.000 1.297 63 Y HN 0.449 nan 8.280 nan 0.000 0.463 64 L N 3.171 124.736 121.223 0.569 0.000 2.472 64 L HA 0.505 4.845 4.340 0.000 0.000 0.260 64 L C -1.721 175.477 176.870 0.546 0.000 0.963 64 L CA -1.067 54.073 54.840 0.501 0.000 0.829 64 L CB 2.652 45.014 42.059 0.505 0.000 1.348 64 L HN 0.729 nan 8.230 nan 0.000 0.408 65 L N 2.397 123.872 121.223 0.420 0.000 2.305 65 L HA 0.548 4.888 4.340 0.000 0.000 0.284 65 L C -1.441 175.595 176.870 0.276 0.000 1.013 65 L CA 0.028 55.130 54.840 0.437 0.000 0.819 65 L CB 0.929 43.208 42.059 0.366 0.000 1.227 65 L HN 0.260 nan 8.230 nan 0.000 0.417 66 Y N 5.524 125.980 120.300 0.259 0.000 2.360 66 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 66 Y C -0.619 175.356 175.900 0.125 0.000 1.039 66 Y CA -0.298 57.865 58.100 0.105 0.000 1.109 66 Y CB 1.437 39.915 38.460 0.031 0.000 1.201 66 Y HN 0.595 nan 8.280 nan 0.000 0.458 67 Y N -0.903 119.482 120.300 0.141 0.000 2.597 67 Y HA 0.807 5.357 4.550 0.000 0.000 0.340 67 Y C -0.852 175.111 175.900 0.105 0.000 1.097 67 Y CA -1.337 56.807 58.100 0.074 0.000 1.037 67 Y CB 1.927 40.421 38.460 0.058 0.000 1.305 67 Y HN 0.509 nan 8.280 nan 0.000 0.463 68 T N 0.985 115.676 114.554 0.228 0.000 2.982 68 T HA 0.209 4.559 4.350 0.000 0.000 0.321 68 T C -1.614 173.099 174.700 0.021 0.000 1.229 68 T CA -0.679 61.498 62.100 0.128 0.000 1.044 68 T CB 1.566 70.428 68.868 -0.011 0.000 1.184 68 T HN 0.896 nan 8.240 nan 0.000 0.477 69 E N 2.932 123.042 120.200 -0.150 0.000 2.392 69 E HA 0.455 4.805 4.350 0.000 0.000 0.264 69 E C -0.810 175.714 176.600 -0.127 0.000 1.024 69 E CA -0.015 56.047 56.400 -0.564 0.000 0.903 69 E CB 0.350 29.700 29.700 -0.583 0.000 0.963 69 E HN 0.468 nan 8.360 nan 0.000 0.432 70 F N -0.040 119.650 119.950 -0.432 0.000 2.831 70 F HA 0.501 5.028 4.527 0.000 0.000 0.318 70 F C -1.597 174.045 175.800 -0.263 0.000 1.174 70 F CA -1.217 56.596 58.000 -0.312 0.000 0.918 70 F CB 1.282 40.017 39.000 -0.441 0.000 1.364 70 F HN 0.098 nan 8.300 nan 0.000 0.475 71 T N 2.531 116.742 114.554 -0.572 0.000 3.078 71 T HA 0.464 4.814 4.350 0.000 0.000 0.328 71 T C -2.996 171.431 174.700 -0.455 0.000 0.987 71 T CA -0.935 60.828 62.100 -0.563 0.000 1.049 71 T CB 1.250 69.977 68.868 -0.234 0.000 1.011 71 T HN 0.386 nan 8.240 nan 0.000 0.463 72 P HA 0.277 nan 4.420 nan 0.000 0.268 72 P C -0.037 177.289 177.300 0.043 0.000 1.205 72 P CA -0.058 62.943 63.100 -0.165 0.000 0.771 72 P CB 0.465 32.115 31.700 -0.083 0.000 0.858 73 T N -2.085 112.578 114.554 0.181 0.000 2.901 73 T HA 0.329 4.679 4.350 0.000 0.000 0.293 73 T C 0.789 175.589 174.700 0.167 0.000 1.084 73 T CA -0.818 61.359 62.100 0.129 0.000 1.008 73 T CB 1.454 70.375 68.868 0.088 0.000 1.170 73 T HN 0.266 nan 8.240 nan 0.000 0.509 74 E N -0.012 120.255 120.200 0.112 0.000 2.401 74 E HA -0.074 4.276 4.350 0.000 0.000 0.199 74 E C 1.504 178.158 176.600 0.089 0.000 1.023 74 E CA 0.745 57.205 56.400 0.100 0.000 0.859 74 E CB 0.026 29.764 29.700 0.063 0.000 0.780 74 E HN 0.548 nan 8.360 nan 0.000 0.523 75 K N 0.354 120.802 120.400 0.080 0.000 2.214 75 K HA 0.053 4.373 4.320 0.000 0.000 0.201 75 K C 0.213 176.834 176.600 0.035 0.000 1.049 75 K CA 0.204 56.520 56.287 0.049 0.000 0.978 75 K CB 0.336 32.854 32.500 0.030 0.000 0.842 75 K HN 0.005 nan 8.250 nan 0.000 0.474 76 D N 3.025 123.451 120.400 0.044 0.000 2.343 76 D HA 0.078 4.718 4.640 0.000 0.000 0.255 76 D C -0.408 175.857 176.300 -0.058 0.000 1.187 76 D CA 0.505 54.458 54.000 -0.078 0.000 0.875 76 D CB 0.961 41.695 40.800 -0.110 0.000 1.136 76 D HN 0.081 nan 8.370 nan 0.000 0.469 77 E N 1.559 121.671 120.200 -0.147 0.000 2.216 77 E HA 0.312 4.662 4.350 0.000 0.000 0.279 77 E C -0.791 175.688 176.600 -0.203 0.000 0.997 77 E CA -0.579 55.815 56.400 -0.010 0.000 0.817 77 E CB 1.177 30.896 29.700 0.033 0.000 1.096 77 E HN 0.333 nan 8.360 nan 0.000 0.393 78 Y N 0.418 120.869 120.300 0.253 0.000 2.485 78 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 78 Y C 0.053 176.051 175.900 0.163 0.000 0.998 78 Y CA -0.687 57.496 58.100 0.138 0.000 1.059 78 Y CB 2.230 40.674 38.460 -0.028 0.000 1.234 78 Y HN 0.568 nan 8.280 nan 0.000 0.461 79 A N 0.713 123.667 122.820 0.224 0.000 2.609 79 A HA 0.713 5.033 4.320 0.000 0.000 0.291 79 A C -1.833 175.799 177.584 0.080 0.000 1.096 79 A CA -0.751 51.377 52.037 0.151 0.000 0.684 79 A CB 1.219 20.277 19.000 0.097 0.000 1.282 79 A HN 0.849 nan 8.150 nan 0.000 0.412 80 c N 0.848 119.485 118.600 0.062 0.000 2.408 80 c HA 0.848 5.418 4.570 0.000 0.000 0.321 80 c C -0.173 173.910 174.090 -0.011 0.000 1.245 80 c CA -0.512 55.822 56.329 0.008 0.000 1.523 80 c CB 0.727 43.245 42.510 0.014 0.000 2.178 80 c HN 0.925 nan 8.230 nan 0.000 0.488 81 R N 4.846 125.316 120.500 -0.051 0.000 2.360 81 R HA 0.738 5.078 4.340 0.000 0.000 0.318 81 R C -1.740 174.495 176.300 -0.108 0.000 0.950 81 R CA -0.295 55.769 56.100 -0.060 0.000 0.837 81 R CB 1.258 31.527 30.300 -0.053 0.000 1.165 81 R HN 0.673 nan 8.270 nan 0.000 0.458 82 V N 4.604 124.459 119.914 -0.098 0.000 2.540 82 V HA 0.405 4.525 4.120 0.000 0.000 0.302 82 V C -0.411 175.623 176.094 -0.101 0.000 1.035 82 V CA -0.875 61.342 62.300 -0.138 0.000 0.873 82 V CB 1.706 33.443 31.823 -0.143 0.000 0.992 82 V HN 0.837 nan 8.190 nan 0.000 0.428 83 N N 2.409 121.042 118.700 -0.112 0.000 2.346 83 N HA 0.470 5.210 4.740 0.000 0.000 0.289 83 N C -1.457 174.029 175.510 -0.040 0.000 1.027 83 N CA -0.513 52.498 53.050 -0.065 0.000 0.864 83 N CB 1.525 39.971 38.487 -0.069 0.000 1.370 83 N HN 0.919 nan 8.380 nan 0.000 0.481 84 H N 2.507 121.504 119.070 -0.121 0.000 2.949 84 H HA 0.182 4.738 4.556 0.000 0.000 0.356 84 H C 0.163 175.460 175.328 -0.052 0.000 1.212 84 H CA -0.576 55.404 56.048 -0.114 0.000 1.136 84 H CB 2.227 31.907 29.762 -0.136 0.000 1.869 84 H HN 0.324 nan 8.280 nan 0.000 0.556 85 V N 1.963 121.489 119.914 -0.647 0.000 2.594 85 V HA -0.210 3.910 4.120 0.000 0.000 0.253 85 V C 2.213 178.259 176.094 -0.080 0.000 1.069 85 V CA 2.839 64.943 62.300 -0.325 0.000 1.082 85 V CB -0.645 30.966 31.823 -0.353 0.000 0.680 85 V HN 0.929 nan 8.190 nan 0.000 0.469 86 T N -1.967 112.658 114.554 0.119 0.000 3.023 86 T HA 0.091 4.441 4.350 0.000 0.000 0.266 86 T C 0.696 175.461 174.700 0.108 0.000 1.093 86 T CA 0.364 62.574 62.100 0.183 0.000 1.129 86 T CB -0.363 68.686 68.868 0.301 0.000 0.899 86 T HN 0.357 nan 8.240 nan 0.000 0.491 87 L N 2.598 123.875 121.223 0.090 0.000 2.292 87 L HA 0.378 4.718 4.340 0.000 0.000 0.284 87 L C 1.687 178.568 176.870 0.018 0.000 1.065 87 L CA -0.652 54.217 54.840 0.048 0.000 0.806 87 L CB 1.513 43.597 42.059 0.041 0.000 1.175 87 L HN 0.197 nan 8.230 nan 0.000 0.431 88 S N 1.626 117.335 115.700 0.015 0.000 2.406 88 S HA -0.078 4.392 4.470 0.000 0.000 0.228 88 S C 0.453 175.052 174.600 -0.003 0.000 1.020 88 S CA 0.252 58.455 58.200 0.004 0.000 0.965 88 S CB -0.174 63.030 63.200 0.007 0.000 0.798 88 S HN 0.752 nan 8.310 nan 0.000 0.488 89 Q N 0.104 119.904 119.800 -0.001 0.000 2.379 89 Q HA 0.583 4.923 4.340 0.000 0.000 0.278 89 Q C -3.502 172.493 176.000 -0.008 0.000 1.068 89 Q CA -2.672 53.127 55.803 -0.007 0.000 0.816 89 Q CB 0.828 29.563 28.738 -0.005 0.000 1.387 89 Q HN -0.082 nan 8.270 nan 0.000 0.413 90 P HA -0.024 nan 4.420 nan 0.000 0.261 90 P C -1.047 176.243 177.300 -0.016 0.000 1.183 90 P CA 0.227 63.313 63.100 -0.024 0.000 0.761 90 P CB 0.379 32.061 31.700 -0.031 0.000 0.785 91 K N 3.845 124.235 120.400 -0.016 0.000 2.234 91 K HA 0.400 4.720 4.320 0.000 0.000 0.282 91 K C -0.504 176.092 176.600 -0.007 0.000 1.039 91 K CA -0.402 55.881 56.287 -0.006 0.000 0.928 91 K CB 0.265 32.765 32.500 -0.001 0.000 1.039 91 K HN 0.378 nan 8.250 nan 0.000 0.470 92 I N 4.556 125.129 120.570 0.005 0.000 2.378 92 I HA 0.267 4.437 4.170 0.000 0.000 0.291 92 I C -0.875 175.262 176.117 0.032 0.000 0.992 92 I CA -1.121 60.187 61.300 0.013 0.000 1.154 92 I CB 1.887 39.895 38.000 0.013 0.000 1.315 92 I HN 0.232 nan 8.210 nan 0.000 0.448 93 V N 6.035 125.978 119.914 0.048 0.000 2.540 93 V HA 0.388 4.508 4.120 0.000 0.000 0.302 93 V C 0.006 176.165 176.094 0.109 0.000 1.035 93 V CA -0.994 61.350 62.300 0.074 0.000 0.873 93 V CB 1.680 33.553 31.823 0.083 0.000 0.992 93 V HN 0.625 nan 8.190 nan 0.000 0.428 94 K N 2.414 122.884 120.400 0.116 0.000 2.118 94 K HA 0.273 4.593 4.320 0.000 0.000 0.264 94 K C -0.855 175.885 176.600 0.233 0.000 1.000 94 K CA -0.518 55.866 56.287 0.162 0.000 0.929 94 K CB 1.461 34.030 32.500 0.116 0.000 1.021 94 K HN 0.724 nan 8.250 nan 0.000 0.463 95 W N 4.016 125.383 121.300 0.112 0.000 2.416 95 W HA 0.086 4.746 4.660 0.000 0.000 0.318 95 W C -0.660 175.940 176.519 0.135 0.000 1.150 95 W CA -0.333 57.092 57.345 0.133 0.000 1.392 95 W CB 0.272 29.830 29.460 0.164 0.000 1.311 95 W HN 0.388 nan 8.180 nan 0.000 0.436 96 D N 5.112 125.302 120.400 -0.349 0.000 2.280 96 D HA 0.130 4.770 4.640 0.000 0.000 0.236 96 D C 1.524 177.375 176.300 -0.748 0.000 1.082 96 D CA -0.429 53.286 54.000 -0.474 0.000 0.834 96 D CB 1.123 41.808 40.800 -0.192 0.000 1.100 96 D HN 0.657 nan 8.370 nan 0.000 0.486 97 R N 2.205 122.134 120.500 -0.953 0.000 2.237 97 R HA 0.017 4.357 4.340 0.000 0.000 0.219 97 R C 0.113 176.274 176.300 -0.231 0.000 1.080 97 R CA 0.771 56.453 56.100 -0.697 0.000 0.995 97 R CB 0.192 30.145 30.300 -0.578 0.000 0.875 97 R HN 0.275 nan 8.270 nan 0.000 0.462 98 D N 0.077 120.359 120.400 -0.197 0.000 2.388 98 D HA 0.227 4.867 4.640 0.000 0.000 0.221 98 D C 0.150 176.411 176.300 -0.065 0.000 1.133 98 D CA 0.242 54.188 54.000 -0.090 0.000 0.831 98 D CB 0.466 41.222 40.800 -0.073 0.000 0.962 98 D HN 0.232 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.556 119.600 -0.074 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 99 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411