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 1hhh_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 I N 1.638 122.197 120.570 -0.018 0.000 2.556 1 I HA 0.179 4.352 4.170 0.005 0.000 0.284 1 I C -0.481 175.688 176.117 0.085 0.000 1.114 1 I CA 0.292 61.585 61.300 -0.011 0.000 1.418 1 I CB 0.763 38.687 38.000 -0.127 0.000 1.394 1 I HN 0.481 nan 8.210 nan 0.000 0.552 2 Q N 7.176 127.044 119.800 0.114 0.000 2.294 2 Q HA 0.429 4.772 4.340 0.005 0.000 0.264 2 Q C -1.286 174.831 176.000 0.195 0.000 0.992 2 Q CA -0.781 55.139 55.803 0.195 0.000 0.747 2 Q CB 2.397 31.221 28.738 0.142 0.000 1.262 2 Q HN 0.615 nan 8.270 nan 0.000 0.452 3 R N 0.772 121.429 120.500 0.262 0.000 2.621 3 R HA 0.570 4.913 4.340 0.005 0.000 0.292 3 R C -0.429 176.001 176.300 0.216 0.000 0.969 3 R CA -0.836 55.381 56.100 0.195 0.000 0.887 3 R CB 1.736 32.128 30.300 0.153 0.000 1.180 3 R HN 0.202 nan 8.270 nan 0.000 0.450 4 T N 3.870 118.513 114.554 0.150 0.000 2.907 4 T HA 0.234 4.587 4.350 0.005 0.000 0.298 4 T C -2.033 172.698 174.700 0.051 0.000 1.017 4 T CA -1.330 60.829 62.100 0.099 0.000 1.118 4 T CB 0.658 69.579 68.868 0.089 0.000 0.948 4 T HN 0.449 nan 8.240 nan 0.000 0.531 5 P HA 0.201 nan 4.420 nan 0.000 0.271 5 P C -0.793 176.513 177.300 0.010 0.000 1.216 5 P CA -0.260 62.833 63.100 -0.013 0.000 0.771 5 P CB 0.583 32.119 31.700 -0.273 0.000 0.864 6 K N 3.182 123.613 120.400 0.051 0.000 2.174 6 K HA 0.542 4.865 4.320 0.005 0.000 0.275 6 K C 0.050 176.664 176.600 0.024 0.000 1.015 6 K CA -0.548 55.763 56.287 0.040 0.000 0.933 6 K CB 0.752 33.282 32.500 0.049 0.000 1.025 6 K HN 0.461 nan 8.250 nan 0.000 0.463 7 I N 2.128 122.727 120.570 0.047 0.000 2.533 7 I HA 0.210 4.383 4.170 0.005 0.000 0.290 7 I C -0.749 175.455 176.117 0.145 0.000 1.056 7 I CA -0.717 60.624 61.300 0.069 0.000 1.057 7 I CB 2.108 40.127 38.000 0.030 0.000 1.240 7 I HN 0.403 nan 8.210 nan 0.000 0.423 8 Q N 5.035 124.986 119.800 0.251 0.000 2.304 8 Q HA 0.614 4.958 4.340 0.005 0.000 0.270 8 Q C -1.461 174.812 176.000 0.455 0.000 1.035 8 Q CA -0.811 55.198 55.803 0.343 0.000 0.781 8 Q CB 3.627 32.590 28.738 0.375 0.000 1.261 8 Q HN 0.399 nan 8.270 nan 0.000 0.444 9 V N 3.787 123.940 119.914 0.398 0.000 2.417 9 V HA 0.631 4.754 4.120 0.005 0.000 0.291 9 V C -0.928 175.463 176.094 0.496 0.000 1.024 9 V CA -0.568 61.916 62.300 0.306 0.000 0.861 9 V CB 0.408 32.372 31.823 0.235 0.000 0.985 9 V HN 0.772 nan 8.190 nan 0.000 0.436 10 Y N 1.569 121.988 120.300 0.199 0.000 2.871 10 Y HA 0.800 5.352 4.550 0.003 0.000 0.331 10 Y C -0.390 175.564 175.900 0.090 0.000 1.378 10 Y CA -1.296 56.963 58.100 0.265 0.000 1.079 10 Y CB 0.911 39.485 38.460 0.190 0.000 1.441 10 Y HN 0.521 nan 8.280 nan 0.000 0.446 11 S N 0.200 116.083 115.700 0.306 0.000 2.568 11 S HA 0.512 4.985 4.470 0.005 0.000 0.302 11 S C 0.526 175.243 174.600 0.196 0.000 1.082 11 S CA -0.700 57.597 58.200 0.161 0.000 1.009 11 S CB 2.542 65.932 63.200 0.317 0.000 1.069 11 S HN 0.975 nan 8.310 nan 0.000 0.500 12 R N 0.461 121.007 120.500 0.077 0.000 2.062 12 R HA -0.033 4.311 4.340 0.005 0.000 0.231 12 R C 0.140 176.309 176.300 -0.218 0.000 1.136 12 R CA 1.224 57.258 56.100 -0.110 0.000 0.948 12 R CB -0.181 29.950 30.300 -0.282 0.000 0.845 12 R HN 0.756 nan 8.270 nan 0.000 0.430 13 H N -0.041 119.122 119.070 0.155 0.000 2.595 13 H HA 0.315 4.874 4.556 0.005 0.000 0.346 13 H C -2.242 173.171 175.328 0.141 0.000 1.181 13 H CA -2.616 53.503 56.048 0.120 0.000 1.242 13 H CB 1.092 30.910 29.762 0.094 0.000 1.652 13 H HN 0.140 nan 8.280 nan 0.000 0.548 14 P HA -0.038 nan 4.420 nan 0.000 0.261 14 P C -0.557 176.857 177.300 0.191 0.000 1.173 14 P CA 0.072 63.286 63.100 0.190 0.000 0.760 14 P CB 0.212 31.992 31.700 0.134 0.000 0.783 15 A N 4.173 127.129 122.820 0.227 0.000 2.410 15 A HA 0.194 4.517 4.320 0.005 0.000 0.292 15 A C 0.389 178.056 177.584 0.139 0.000 1.232 15 A CA -0.183 51.995 52.037 0.235 0.000 0.893 15 A CB -0.332 18.956 19.000 0.481 0.000 1.131 15 A HN 0.503 nan 8.150 nan 0.000 0.530 16 E N 2.392 122.630 120.200 0.064 0.000 2.199 16 E HA 0.227 4.581 4.350 0.005 0.000 0.269 16 E C -0.841 175.755 176.600 -0.007 0.000 0.899 16 E CA -1.105 55.314 56.400 0.031 0.000 0.772 16 E CB 1.336 31.044 29.700 0.013 0.000 1.155 16 E HN 0.667 nan 8.360 nan 0.000 0.408 17 N N 0.673 119.378 118.700 0.008 0.000 2.518 17 N HA 0.155 4.898 4.740 0.005 0.000 0.266 17 N C 0.960 176.451 175.510 -0.031 0.000 1.196 17 N CA 0.887 53.933 53.050 -0.006 0.000 0.947 17 N CB 1.172 39.673 38.487 0.022 0.000 1.098 17 N HN 0.876 nan 8.380 nan 0.000 0.450 18 G N 0.890 109.658 108.800 -0.054 0.000 2.205 18 G HA2 -0.299 3.664 3.960 0.005 0.000 0.261 18 G HA3 -0.299 3.664 3.960 0.005 0.000 0.261 18 G C -0.109 174.747 174.900 -0.073 0.000 0.980 18 G CA 0.221 45.290 45.100 -0.052 0.000 0.632 18 G HN 0.544 nan 8.290 nan 0.000 0.533 19 K N 1.336 121.679 120.400 -0.095 0.000 2.244 19 K HA 0.560 4.883 4.320 0.005 0.000 0.260 19 K C 0.603 177.109 176.600 -0.157 0.000 0.951 19 K CA 0.054 56.283 56.287 -0.097 0.000 0.826 19 K CB 1.750 34.209 32.500 -0.068 0.000 1.108 19 K HN 0.392 nan 8.250 nan 0.000 0.433 20 S N 2.259 117.873 115.700 -0.143 0.000 2.579 20 S HA 0.182 4.655 4.470 0.005 0.000 0.275 20 S C 0.103 174.620 174.600 -0.138 0.000 1.345 20 S CA -0.330 57.758 58.200 -0.188 0.000 1.031 20 S CB 0.701 63.817 63.200 -0.140 0.000 0.892 20 S HN 0.709 nan 8.310 nan 0.000 0.529 21 N N -0.474 118.115 118.700 -0.184 0.000 3.449 21 N HA 0.541 5.284 4.740 0.005 0.000 0.312 21 N C -2.226 173.326 175.510 0.071 0.000 1.582 21 N CA -0.867 52.214 53.050 0.052 0.000 0.850 21 N CB 0.758 39.235 38.487 -0.016 0.000 1.822 21 N HN 0.603 nan 8.380 nan 0.000 0.577 22 F N 0.782 120.870 119.950 0.230 0.000 2.529 22 F HA 0.518 5.048 4.527 0.006 0.000 0.320 22 F C -0.315 175.473 175.800 -0.020 0.000 1.118 22 F CA -0.718 57.373 58.000 0.152 0.000 0.915 22 F CB 1.604 40.631 39.000 0.046 0.000 1.161 22 F HN 0.236 nan 8.300 nan 0.000 0.445 23 L N 5.303 126.385 121.223 -0.235 0.000 2.275 23 L HA 0.500 4.844 4.340 0.005 0.000 0.288 23 L C -0.791 175.875 176.870 -0.340 0.000 1.046 23 L CA -0.090 54.284 54.840 -0.777 0.000 0.805 23 L CB 0.232 41.409 42.059 -1.471 0.000 1.193 23 L HN 0.467 nan 8.230 nan 0.000 0.426 24 N N 3.528 121.971 118.700 -0.428 0.000 2.319 24 N HA 0.480 5.223 4.740 0.005 0.000 0.305 24 N C -1.505 173.790 175.510 -0.359 0.000 1.103 24 N CA -0.357 52.463 53.050 -0.384 0.000 0.815 24 N CB 2.007 40.033 38.487 -0.768 0.000 1.288 24 N HN 0.601 nan 8.380 nan 0.000 0.493 25 c N 2.719 121.283 118.600 -0.060 0.000 2.432 25 c HA 0.442 5.015 4.570 0.005 0.000 0.334 25 c C -1.343 172.929 174.090 0.303 0.000 1.155 25 c CA -0.713 55.668 56.329 0.087 0.000 1.335 25 c CB -0.864 41.678 42.510 0.053 0.000 1.964 25 c HN 0.689 nan 8.230 nan 0.000 0.444 26 Y N 6.630 127.081 120.300 0.251 0.000 2.342 26 Y HA 0.611 5.164 4.550 0.005 0.000 0.338 26 Y C -0.220 175.845 175.900 0.275 0.000 0.965 26 Y CA -0.794 57.503 58.100 0.328 0.000 1.159 26 Y CB 1.415 40.133 38.460 0.430 0.000 1.157 26 Y HN 0.672 nan 8.280 nan 0.000 0.486 27 V N 3.733 123.650 119.914 0.005 0.000 2.370 27 V HA 0.898 5.021 4.120 0.005 0.000 0.283 27 V C -0.448 175.643 176.094 -0.004 0.000 1.023 27 V CA -0.387 61.885 62.300 -0.046 0.000 0.857 27 V CB 0.609 32.365 31.823 -0.112 0.000 0.985 27 V HN 0.806 nan 8.190 nan 0.000 0.443 28 S N 2.076 117.771 115.700 -0.009 0.000 2.661 28 S HA 0.893 5.366 4.470 0.005 0.000 0.285 28 S C 0.712 175.429 174.600 0.195 0.000 1.138 28 S CA -0.116 58.117 58.200 0.055 0.000 0.855 28 S CB 1.418 64.450 63.200 -0.279 0.000 1.136 28 S HN 2.532 nan 8.310 nan 0.000 0.484 29 G N 0.185 109.054 108.800 0.114 0.000 2.162 29 G HA2 -0.210 3.753 3.960 0.005 0.000 0.260 29 G HA3 -0.210 3.753 3.960 0.005 0.000 0.260 29 G C -0.178 174.805 174.900 0.138 0.000 0.976 29 G CA 0.541 45.699 45.100 0.095 0.000 0.655 29 G HN 1.482 nan 8.290 nan 0.000 0.533 30 F N -0.475 119.514 119.950 0.065 0.000 2.380 30 F HA 0.898 5.428 4.527 0.005 0.000 0.321 30 F C 0.230 176.190 175.800 0.266 0.000 1.103 30 F CA -1.816 56.196 58.000 0.020 0.000 1.067 30 F CB 1.103 39.924 39.000 -0.298 0.000 1.265 30 F HN 0.198 nan 8.300 nan 0.000 0.517 31 H N 0.921 120.244 119.070 0.420 0.000 3.129 31 H HA 0.301 4.861 4.556 0.005 0.000 0.342 31 H C -3.069 172.585 175.328 0.542 0.000 1.092 31 H CA -1.576 54.752 56.048 0.467 0.000 1.310 31 H CB 2.912 32.802 29.762 0.214 0.000 1.932 31 H HN 0.495 nan 8.280 nan 0.000 0.507 32 P HA 0.017 nan 4.420 nan 0.000 0.282 32 P C 0.606 178.015 177.300 0.182 0.000 1.286 32 P CA -0.096 63.057 63.100 0.089 0.000 0.777 32 P CB 0.817 32.561 31.700 0.073 0.000 1.184 33 S N -2.282 113.232 115.700 -0.310 0.000 2.474 33 S HA -0.075 4.398 4.470 0.005 0.000 0.235 33 S C 0.271 174.896 174.600 0.043 0.000 0.997 33 S CA 0.534 58.464 58.200 -0.449 0.000 0.949 33 S CB -1.060 61.525 63.200 -1.026 0.000 0.766 33 S HN 0.390 nan 8.310 nan 0.000 0.517 34 D N 1.581 122.003 120.400 0.036 0.000 2.342 34 D HA 0.501 5.144 4.640 0.005 0.000 0.260 34 D C -0.585 175.753 176.300 0.064 0.000 1.278 34 D CA 0.383 54.387 54.000 0.007 0.000 0.910 34 D CB 0.316 41.083 40.800 -0.054 0.000 1.079 34 D HN 0.379 nan 8.370 nan 0.000 0.496 35 I N 1.057 121.622 120.570 -0.009 0.000 2.802 35 I HA 0.272 4.446 4.170 0.005 0.000 0.298 35 I C -1.073 174.955 176.117 -0.149 0.000 1.176 35 I CA -0.805 60.433 61.300 -0.102 0.000 1.025 35 I CB 1.822 39.555 38.000 -0.445 0.000 1.243 35 I HN 0.104 nan 8.210 nan 0.000 0.424 36 E N 5.816 125.913 120.200 -0.171 0.000 2.158 36 E HA 0.561 4.914 4.350 0.005 0.000 0.271 36 E C -1.487 174.929 176.600 -0.307 0.000 0.911 36 E CA -0.712 55.575 56.400 -0.188 0.000 0.767 36 E CB 2.654 32.278 29.700 -0.127 0.000 1.120 36 E HN 0.267 nan 8.360 nan 0.000 0.405 37 V N 3.614 123.238 119.914 -0.483 0.000 2.577 37 V HA 0.322 4.446 4.120 0.005 0.000 0.303 37 V C -0.754 175.032 176.094 -0.514 0.000 1.042 37 V CA -0.863 61.045 62.300 -0.653 0.000 0.872 37 V CB 2.034 33.090 31.823 -1.280 0.000 0.998 37 V HN 0.662 nan 8.190 nan 0.000 0.423 38 D N 3.679 123.903 120.400 -0.292 0.000 2.575 38 D HA 0.649 5.292 4.640 0.005 0.000 0.236 38 D C -0.830 175.402 176.300 -0.113 0.000 1.075 38 D CA -0.328 53.577 54.000 -0.158 0.000 0.860 38 D CB 2.976 43.716 40.800 -0.101 0.000 1.475 38 D HN 0.287 nan 8.370 nan 0.000 0.474 39 L N 1.423 122.610 121.223 -0.060 0.000 2.325 39 L HA 0.554 4.897 4.340 0.005 0.000 0.278 39 L C -0.483 176.376 176.870 -0.018 0.000 1.023 39 L CA -0.717 54.100 54.840 -0.037 0.000 0.811 39 L CB 1.415 43.453 42.059 -0.035 0.000 1.249 39 L HN 0.109 nan 8.230 nan 0.000 0.431 40 L N 2.974 124.195 121.223 -0.003 0.000 2.370 40 L HA 0.586 4.929 4.340 0.005 0.000 0.266 40 L C -0.578 176.240 176.870 -0.087 0.000 1.002 40 L CA -0.744 54.077 54.840 -0.031 0.000 0.818 40 L CB 2.299 44.340 42.059 -0.029 0.000 1.325 40 L HN 0.482 nan 8.230 nan 0.000 0.418 41 K N 2.500 122.774 120.400 -0.209 0.000 2.535 41 K HA 0.301 4.624 4.320 0.005 0.000 0.253 41 K C -0.584 175.839 176.600 -0.295 0.000 0.953 41 K CA -0.477 55.492 56.287 -0.531 0.000 0.863 41 K CB 0.718 32.909 32.500 -0.514 0.000 1.111 41 K HN 0.656 nan 8.250 nan 0.000 0.431 42 N N 3.283 121.832 118.700 -0.252 0.000 2.727 42 N HA -0.233 4.510 4.740 0.005 0.000 0.249 42 N C 0.616 176.079 175.510 -0.077 0.000 1.048 42 N CA 1.598 54.574 53.050 -0.123 0.000 0.714 42 N CB -1.271 37.150 38.487 -0.110 0.000 0.959 42 N HN 1.120 nan 8.380 nan 0.000 0.544 43 G N -1.078 107.682 108.800 -0.067 0.000 2.383 43 G HA2 -0.341 3.622 3.960 0.005 0.000 0.229 43 G HA3 -0.341 3.622 3.960 0.005 0.000 0.229 43 G C -0.103 174.768 174.900 -0.047 0.000 1.089 43 G CA 0.460 45.534 45.100 -0.044 0.000 0.640 43 G HN 0.527 nan 8.290 nan 0.000 0.510 44 E N 1.187 121.351 120.200 -0.059 0.000 2.338 44 E HA 0.379 4.732 4.350 0.005 0.000 0.272 44 E C 0.589 177.160 176.600 -0.048 0.000 1.029 44 E CA -0.628 55.743 56.400 -0.048 0.000 0.872 44 E CB 0.812 30.484 29.700 -0.047 0.000 1.015 44 E HN 0.336 nan 8.360 nan 0.000 0.417 45 R N 3.542 124.021 120.500 -0.034 0.000 2.370 45 R HA 0.097 4.440 4.340 0.005 0.000 0.309 45 R C -0.158 176.131 176.300 -0.018 0.000 1.059 45 R CA -0.208 55.875 56.100 -0.028 0.000 0.981 45 R CB 0.172 30.456 30.300 -0.025 0.000 0.972 45 R HN 0.493 nan 8.270 nan 0.000 0.437 46 I N 5.033 125.597 120.570 -0.009 0.000 2.618 46 I HA -0.110 4.063 4.170 0.005 0.000 0.284 46 I C 1.750 177.871 176.117 0.006 0.000 1.146 46 I CA 0.330 61.634 61.300 0.008 0.000 1.425 46 I CB 1.131 39.148 38.000 0.028 0.000 1.383 46 I HN 0.765 nan 8.210 nan 0.000 0.562 47 E N 5.920 126.125 120.200 0.008 0.000 2.051 47 E HA -0.138 4.215 4.350 0.005 0.000 0.189 47 E C 0.908 177.513 176.600 0.008 0.000 0.979 47 E CA 0.514 56.918 56.400 0.007 0.000 0.803 47 E CB 0.036 29.739 29.700 0.005 0.000 0.761 47 E HN 0.469 nan 8.360 nan 0.000 0.451 48 K N 1.958 122.362 120.400 0.007 0.000 2.184 48 K HA 0.242 4.565 4.320 0.005 0.000 0.259 48 K C -1.481 175.112 176.600 -0.012 0.000 1.119 48 K CA -0.231 56.056 56.287 -0.001 0.000 0.991 48 K CB 0.799 33.300 32.500 0.002 0.000 1.522 48 K HN -0.043 nan 8.250 nan 0.000 0.405 49 V N 4.066 123.975 119.914 -0.009 0.000 2.409 49 V HA 0.267 4.390 4.120 0.005 0.000 0.291 49 V C -0.206 175.841 176.094 -0.080 0.000 1.020 49 V CA -0.781 61.509 62.300 -0.016 0.000 0.848 49 V CB 1.526 33.395 31.823 0.077 0.000 0.990 49 V HN 0.702 nan 8.190 nan 0.000 0.430 50 E N 2.942 122.936 120.200 -0.344 0.000 2.259 50 E HA 0.768 5.121 4.350 0.005 0.000 0.257 50 E C -1.117 175.064 176.600 -0.699 0.000 0.998 50 E CA -0.764 55.310 56.400 -0.543 0.000 0.866 50 E CB 2.012 31.287 29.700 -0.709 0.000 1.220 50 E HN 0.975 nan 8.360 nan 0.000 0.415 51 H N -2.866 115.839 119.070 -0.608 0.000 3.014 51 H HA 0.389 4.948 4.556 0.005 0.000 0.337 51 H C -1.047 174.215 175.328 -0.111 0.000 1.320 51 H CA -1.053 54.687 56.048 -0.513 0.000 1.128 51 H CB 0.540 29.590 29.762 -1.187 0.000 1.862 51 H HN 0.411 nan 8.280 nan 0.000 0.536 52 S N 0.296 116.094 115.700 0.163 0.000 2.608 52 S HA 0.152 4.625 4.470 0.005 0.000 0.261 52 S C -0.345 174.338 174.600 0.139 0.000 1.314 52 S CA -0.717 57.573 58.200 0.151 0.000 0.992 52 S CB 0.447 63.774 63.200 0.212 0.000 0.935 52 S HN 0.646 nan 8.310 nan 0.000 0.564 53 D N 0.603 121.052 120.400 0.081 0.000 2.345 53 D HA 0.188 4.831 4.640 0.005 0.000 0.247 53 D C 0.153 176.493 176.300 0.066 0.000 1.108 53 D CA -0.288 53.751 54.000 0.065 0.000 0.894 53 D CB 0.505 41.322 40.800 0.028 0.000 1.203 53 D HN 0.447 nan 8.370 nan 0.000 0.430 54 L N 1.743 123.004 121.223 0.064 0.000 2.584 54 L HA -0.021 4.323 4.340 0.005 0.000 0.272 54 L C 0.625 177.493 176.870 -0.003 0.000 1.195 54 L CA 0.889 55.748 54.840 0.033 0.000 0.920 54 L CB 0.284 42.358 42.059 0.025 0.000 1.173 54 L HN 0.279 nan 8.230 nan 0.000 0.489 55 S N 3.421 119.018 115.700 -0.172 0.000 2.618 55 S HA 0.810 5.283 4.470 0.005 0.000 0.277 55 S C -0.942 173.357 174.600 -0.501 0.000 1.138 55 S CA -0.614 57.369 58.200 -0.363 0.000 0.844 55 S CB 1.480 64.402 63.200 -0.463 0.000 1.127 55 S HN 0.382 nan 8.310 nan 0.000 0.474 56 F N -0.249 119.512 119.950 -0.314 0.000 2.629 56 F HA 0.860 5.390 4.527 0.005 0.000 0.316 56 F C -0.037 175.818 175.800 0.092 0.000 1.081 56 F CA -0.930 56.950 58.000 -0.200 0.000 0.954 56 F CB 0.837 39.670 39.000 -0.278 0.000 1.337 56 F HN 0.385 nan 8.300 nan 0.000 0.474 57 S N 0.188 116.099 115.700 0.352 0.000 2.713 57 S HA 0.287 4.760 4.470 0.005 0.000 0.277 57 S C 0.932 175.554 174.600 0.036 0.000 1.168 57 S CA -0.837 57.481 58.200 0.197 0.000 0.994 57 S CB 1.413 64.700 63.200 0.145 0.000 1.054 57 S HN 0.776 nan 8.310 nan 0.000 0.555 58 K N 0.874 121.211 120.400 -0.106 0.000 2.209 58 K HA -0.118 4.206 4.320 0.005 0.000 0.204 58 K C 0.733 177.015 176.600 -0.531 0.000 1.048 58 K CA 1.392 57.501 56.287 -0.297 0.000 0.940 58 K CB -0.097 32.279 32.500 -0.205 0.000 0.729 58 K HN 0.641 nan 8.250 nan 0.000 0.451 59 D N -1.682 118.515 120.400 -0.338 0.000 2.336 59 D HA -0.103 4.540 4.640 0.005 0.000 0.228 59 D C -0.348 175.818 176.300 -0.223 0.000 1.120 59 D CA -0.113 53.700 54.000 -0.312 0.000 0.839 59 D CB -0.541 40.194 40.800 -0.109 0.000 0.932 59 D HN 0.373 nan 8.370 nan 0.000 0.509 60 W N 0.589 121.846 121.300 -0.071 0.000 2.062 60 W HA -0.284 4.379 4.660 0.005 0.000 0.257 60 W C 0.427 176.723 176.519 -0.371 0.000 1.024 60 W CA 0.387 57.571 57.345 -0.268 0.000 0.471 60 W CB -2.467 26.792 29.460 -0.336 0.000 2.039 60 W HN 0.182 nan 8.180 nan 0.000 1.321 61 S N 0.412 116.075 115.700 -0.061 0.000 2.580 61 S HA 0.639 5.113 4.470 0.005 0.000 0.274 61 S C -0.216 174.208 174.600 -0.294 0.000 1.329 61 S CA -0.688 57.428 58.200 -0.140 0.000 1.036 61 S CB 0.970 64.163 63.200 -0.011 0.000 0.919 61 S HN 0.065 nan 8.310 nan 0.000 0.515 62 F N 1.233 120.963 119.950 -0.367 0.000 2.380 62 F HA 0.593 5.123 4.527 0.005 0.000 0.321 62 F C 0.134 175.576 175.800 -0.596 0.000 1.103 62 F CA -0.730 56.910 58.000 -0.601 0.000 1.067 62 F CB 0.832 39.218 39.000 -1.024 0.000 1.265 62 F HN 0.750 nan 8.300 nan 0.000 0.517 63 Y N -0.567 119.716 120.300 -0.030 0.000 2.513 63 Y HA 0.828 5.381 4.550 0.005 0.000 0.340 63 Y C -1.982 174.098 175.900 0.300 0.000 1.055 63 Y CA -1.796 56.371 58.100 0.112 0.000 1.020 63 Y CB 1.072 39.595 38.460 0.104 0.000 1.301 63 Y HN 0.468 nan 8.280 nan 0.000 0.453 64 L N 3.718 125.267 121.223 0.544 0.000 2.434 64 L HA 0.579 4.922 4.340 0.005 0.000 0.260 64 L C -1.667 175.555 176.870 0.587 0.000 0.983 64 L CA -1.115 54.018 54.840 0.488 0.000 0.820 64 L CB 2.691 45.017 42.059 0.444 0.000 1.361 64 L HN 0.754 nan 8.230 nan 0.000 0.410 65 L N 2.073 123.605 121.223 0.514 0.000 2.319 65 L HA 0.539 4.882 4.340 0.005 0.000 0.281 65 L C -1.459 175.642 176.870 0.386 0.000 1.005 65 L CA 0.040 55.205 54.840 0.543 0.000 0.828 65 L CB 0.976 43.289 42.059 0.424 0.000 1.227 65 L HN 0.268 nan 8.230 nan 0.000 0.415 66 Y N 5.310 125.787 120.300 0.294 0.000 2.342 66 Y HA 0.608 5.161 4.550 0.004 0.000 0.334 66 Y C -0.539 175.476 175.900 0.193 0.000 1.067 66 Y CA -0.094 58.113 58.100 0.178 0.000 1.128 66 Y CB 1.338 39.836 38.460 0.062 0.000 1.200 66 Y HN 0.593 nan 8.280 nan 0.000 0.464 67 Y N -0.807 119.580 120.300 0.144 0.000 2.597 67 Y HA 0.820 5.373 4.550 0.004 0.000 0.340 67 Y C -0.811 175.176 175.900 0.145 0.000 1.097 67 Y CA -1.329 56.835 58.100 0.105 0.000 1.037 67 Y CB 1.867 40.382 38.460 0.091 0.000 1.305 67 Y HN 0.513 nan 8.280 nan 0.000 0.463 68 T N 0.598 115.317 114.554 0.276 0.000 2.885 68 T HA 0.334 4.687 4.350 0.005 0.000 0.322 68 T C -1.700 172.995 174.700 -0.009 0.000 1.387 68 T CA -0.798 61.379 62.100 0.128 0.000 1.041 68 T CB 1.473 70.344 68.868 0.005 0.000 1.287 68 T HN 0.795 nan 8.240 nan 0.000 0.491 69 E N 2.097 122.152 120.200 -0.241 0.000 2.331 69 E HA 0.550 4.904 4.350 0.005 0.000 0.272 69 E C -0.871 175.650 176.600 -0.132 0.000 1.036 69 E CA -0.433 55.618 56.400 -0.582 0.000 0.864 69 E CB 0.755 30.133 29.700 -0.536 0.000 1.035 69 E HN 0.440 nan 8.360 nan 0.000 0.408 70 F N -1.452 118.257 119.950 -0.401 0.000 2.650 70 F HA 0.356 4.898 4.527 0.025 0.000 0.310 70 F C -1.256 174.378 175.800 -0.276 0.000 1.112 70 F CA -1.196 56.624 58.000 -0.300 0.000 0.986 70 F CB 1.020 39.752 39.000 -0.447 0.000 1.285 70 F HN 0.079 nan 8.300 nan 0.000 0.440 71 T N 5.774 120.083 114.554 -0.408 0.000 2.781 71 T HA 0.441 4.795 4.350 0.005 0.000 0.305 71 T C -2.601 171.761 174.700 -0.563 0.000 1.001 71 T CA -1.072 60.749 62.100 -0.465 0.000 0.950 71 T CB 0.865 69.611 68.868 -0.203 0.000 0.955 71 T HN 0.460 nan 8.240 nan 0.000 0.471 72 P HA 0.263 nan 4.420 nan 0.000 0.269 72 P C -0.232 177.025 177.300 -0.072 0.000 1.215 72 P CA -0.157 62.671 63.100 -0.452 0.000 0.780 72 P CB 0.839 32.300 31.700 -0.398 0.000 0.898 73 T N -0.173 114.453 114.554 0.121 0.000 2.864 73 T HA 0.164 4.517 4.350 0.005 0.000 0.289 73 T C 0.921 175.724 174.700 0.172 0.000 1.082 73 T CA -0.397 61.777 62.100 0.124 0.000 1.009 73 T CB 1.665 70.615 68.868 0.137 0.000 1.234 73 T HN 0.409 nan 8.240 nan 0.000 0.526 74 E N 0.003 120.272 120.200 0.115 0.000 2.230 74 E HA -0.005 4.348 4.350 0.005 0.000 0.192 74 E C 1.749 178.411 176.600 0.103 0.000 0.987 74 E CA 0.499 56.958 56.400 0.098 0.000 0.841 74 E CB 0.206 29.940 29.700 0.058 0.000 0.783 74 E HN 0.420 nan 8.360 nan 0.000 0.481 75 K N 0.069 120.531 120.400 0.103 0.000 2.361 75 K HA 0.055 4.378 4.320 0.005 0.000 0.196 75 K C -0.236 176.435 176.600 0.118 0.000 1.039 75 K CA 0.230 56.571 56.287 0.089 0.000 1.001 75 K CB 0.306 32.843 32.500 0.062 0.000 0.795 75 K HN -0.086 nan 8.250 nan 0.000 0.495 76 D N 2.562 123.076 120.400 0.190 0.000 2.210 76 D HA 0.104 4.747 4.640 0.005 0.000 0.249 76 D C -0.915 175.581 176.300 0.327 0.000 1.078 76 D CA -0.012 54.114 54.000 0.210 0.000 0.875 76 D CB 1.535 42.522 40.800 0.312 0.000 1.175 76 D HN 0.181 nan 8.370 nan 0.000 0.440 77 E N 2.609 122.910 120.200 0.168 0.000 2.133 77 E HA 0.230 4.583 4.350 0.005 0.000 0.274 77 E C -1.213 175.487 176.600 0.166 0.000 0.930 77 E CA -0.552 55.981 56.400 0.222 0.000 0.770 77 E CB 0.618 30.376 29.700 0.098 0.000 1.104 77 E HN 0.299 nan 8.360 nan 0.000 0.403 78 Y N 1.790 122.302 120.300 0.354 0.000 2.549 78 Y HA 0.747 5.299 4.550 0.004 0.000 0.339 78 Y C 0.260 176.283 175.900 0.205 0.000 1.053 78 Y CA -0.408 57.826 58.100 0.223 0.000 1.105 78 Y CB 2.344 40.864 38.460 0.100 0.000 1.258 78 Y HN 0.646 nan 8.280 nan 0.000 0.478 79 A N 0.307 123.262 122.820 0.226 0.000 2.586 79 A HA 0.667 4.990 4.320 0.005 0.000 0.290 79 A C -1.921 175.704 177.584 0.069 0.000 1.086 79 A CA -0.734 51.396 52.037 0.155 0.000 0.665 79 A CB 1.012 20.075 19.000 0.105 0.000 1.279 79 A HN 0.814 nan 8.150 nan 0.000 0.423 80 c N 0.375 119.003 118.600 0.045 0.000 2.498 80 c HA 0.863 5.436 4.570 0.005 0.000 0.316 80 c C -0.158 173.915 174.090 -0.028 0.000 1.209 80 c CA -0.462 55.861 56.329 -0.010 0.000 1.518 80 c CB 0.904 43.408 42.510 -0.010 0.000 2.147 80 c HN 0.910 nan 8.230 nan 0.000 0.483 81 R N 4.464 124.924 120.500 -0.067 0.000 2.393 81 R HA 0.756 5.099 4.340 0.005 0.000 0.315 81 R C -1.704 174.524 176.300 -0.120 0.000 0.952 81 R CA -0.300 55.757 56.100 -0.071 0.000 0.842 81 R CB 1.333 31.596 30.300 -0.061 0.000 1.163 81 R HN 0.662 nan 8.270 nan 0.000 0.450 82 V N 4.201 124.047 119.914 -0.113 0.000 2.555 82 V HA 0.431 4.554 4.120 0.005 0.000 0.302 82 V C -0.653 175.373 176.094 -0.113 0.000 1.038 82 V CA -0.914 61.291 62.300 -0.158 0.000 0.887 82 V CB 1.906 33.627 31.823 -0.169 0.000 0.991 82 V HN 0.730 nan 8.190 nan 0.000 0.434 83 N N 2.256 120.885 118.700 -0.117 0.000 2.295 83 N HA 0.498 5.241 4.740 0.005 0.000 0.293 83 N C -1.394 174.106 175.510 -0.017 0.000 1.040 83 N CA -0.451 52.564 53.050 -0.059 0.000 0.840 83 N CB 1.675 40.125 38.487 -0.061 0.000 1.468 83 N HN 0.904 nan 8.380 nan 0.000 0.478 84 H N 1.547 120.557 119.070 -0.100 0.000 3.016 84 H HA 0.189 4.749 4.556 0.006 0.000 0.362 84 H C 0.880 176.190 175.328 -0.030 0.000 1.233 84 H CA -0.492 55.507 56.048 -0.081 0.000 1.124 84 H CB 1.687 31.392 29.762 -0.096 0.000 1.850 84 H HN 0.262 nan 8.280 nan 0.000 0.549 85 V N 1.005 120.705 119.914 -0.357 0.000 2.527 85 V HA -0.241 3.882 4.120 0.005 0.000 0.255 85 V C 1.859 177.935 176.094 -0.031 0.000 1.081 85 V CA 2.433 64.628 62.300 -0.175 0.000 1.092 85 V CB -1.734 29.970 31.823 -0.198 0.000 0.673 85 V HN 0.806 nan 8.190 nan 0.000 0.470 86 T N -1.749 112.853 114.554 0.080 0.000 3.118 86 T HA 0.270 4.623 4.350 0.005 0.000 0.260 86 T C 0.529 175.281 174.700 0.088 0.000 1.139 86 T CA 0.333 62.512 62.100 0.132 0.000 1.085 86 T CB -0.554 68.467 68.868 0.255 0.000 0.934 86 T HN 0.478 nan 8.240 nan 0.000 0.518 87 L N 1.905 123.169 121.223 0.068 0.000 2.317 87 L HA 0.420 4.764 4.340 0.005 0.000 0.281 87 L C 1.419 178.299 176.870 0.017 0.000 1.024 87 L CA -0.764 54.099 54.840 0.040 0.000 0.810 87 L CB 1.943 44.023 42.059 0.035 0.000 1.240 87 L HN 0.120 nan 8.230 nan 0.000 0.427 88 S N 1.302 117.010 115.700 0.013 0.000 2.414 88 S HA 0.060 4.534 4.470 0.005 0.000 0.227 88 S C 0.510 175.110 174.600 -0.001 0.000 1.022 88 S CA 0.203 58.406 58.200 0.005 0.000 0.958 88 S CB 0.102 63.306 63.200 0.007 0.000 0.797 88 S HN 0.719 nan 8.310 nan 0.000 0.493 89 Q N 0.915 120.714 119.800 -0.001 0.000 2.391 89 Q HA 0.444 4.787 4.340 0.005 0.000 0.279 89 Q C -3.073 172.922 176.000 -0.008 0.000 1.028 89 Q CA -2.252 53.547 55.803 -0.006 0.000 0.836 89 Q CB 2.465 31.201 28.738 -0.004 0.000 1.414 89 Q HN 0.145 nan 8.270 nan 0.000 0.397 90 P HA -0.031 nan 4.420 nan 0.000 0.268 90 P C -1.078 176.211 177.300 -0.018 0.000 1.205 90 P CA 0.074 63.160 63.100 -0.023 0.000 0.771 90 P CB 0.703 32.382 31.700 -0.034 0.000 0.858 91 K N 3.806 124.193 120.400 -0.022 0.000 2.267 91 K HA 0.335 4.658 4.320 0.005 0.000 0.282 91 K C -0.345 176.245 176.600 -0.017 0.000 1.078 91 K CA -0.500 55.779 56.287 -0.013 0.000 0.903 91 K CB 0.018 32.511 32.500 -0.011 0.000 1.111 91 K HN 0.445 nan 8.250 nan 0.000 0.475 92 I N 4.989 125.556 120.570 -0.005 0.000 2.377 92 I HA 0.242 4.415 4.170 0.005 0.000 0.293 92 I C -0.414 175.716 176.117 0.022 0.000 0.987 92 I CA -1.051 60.250 61.300 0.002 0.000 1.185 92 I CB 1.764 39.766 38.000 0.003 0.000 1.341 92 I HN 0.314 nan 8.210 nan 0.000 0.455 93 V N 6.278 126.214 119.914 0.038 0.000 2.588 93 V HA 0.481 4.605 4.120 0.005 0.000 0.304 93 V C -0.560 175.591 176.094 0.095 0.000 1.042 93 V CA -0.653 61.684 62.300 0.062 0.000 0.877 93 V CB 1.922 33.786 31.823 0.069 0.000 0.996 93 V HN 0.691 nan 8.190 nan 0.000 0.425 94 K N 4.689 125.149 120.400 0.101 0.000 2.185 94 K HA 0.296 4.619 4.320 0.005 0.000 0.271 94 K C -0.887 175.834 176.600 0.202 0.000 1.013 94 K CA -0.331 56.041 56.287 0.141 0.000 0.943 94 K CB 1.228 33.784 32.500 0.094 0.000 0.998 94 K HN 0.813 nan 8.250 nan 0.000 0.468 95 W N 3.962 125.315 121.300 0.089 0.000 2.311 95 W HA 0.110 4.763 4.660 -0.012 0.000 0.310 95 W C -0.654 175.932 176.519 0.111 0.000 1.274 95 W CA -0.225 57.180 57.345 0.100 0.000 1.215 95 W CB 0.518 30.034 29.460 0.093 0.000 1.227 95 W HN 0.421 nan 8.180 nan 0.000 0.523 96 D N 5.191 125.377 120.400 -0.356 0.000 2.256 96 D HA 0.204 4.847 4.640 0.005 0.000 0.246 96 D C 1.131 177.073 176.300 -0.597 0.000 1.042 96 D CA -0.555 53.179 54.000 -0.444 0.000 0.841 96 D CB 1.551 42.261 40.800 -0.150 0.000 1.223 96 D HN 0.688 nan 8.370 nan 0.000 0.470 97 R N 1.765 121.896 120.500 -0.615 0.000 2.299 97 R HA 0.117 4.461 4.340 0.005 0.000 0.197 97 R C -0.202 176.066 176.300 -0.054 0.000 0.971 97 R CA 0.417 56.349 56.100 -0.279 0.000 1.030 97 R CB 0.352 30.520 30.300 -0.220 0.000 0.932 97 R HN 0.210 nan 8.270 nan 0.000 0.477 98 D N 0.582 120.936 120.400 -0.077 0.000 2.525 98 D HA 0.257 4.900 4.640 0.005 0.000 0.229 98 D C 0.064 176.367 176.300 0.005 0.000 1.202 98 D CA 0.255 54.244 54.000 -0.019 0.000 0.828 98 D CB 0.468 41.248 40.800 -0.033 0.000 1.008 98 D HN 0.230 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.620 119.600 0.033 0.000 2.572 99 M HA 0.000 4.483 4.480 0.005 0.000 0.227 99 M CA 0.000 55.331 55.300 0.051 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411