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 3kyo_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 0.000 176.281 176.300 -0.032 0.000 1.140 0 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 I N 3.583 124.118 120.570 -0.058 0.000 2.406 1 I HA 0.452 4.622 4.170 -0.001 0.000 0.290 1 I C -0.701 175.419 176.117 0.006 0.000 0.999 1 I CA -0.300 60.977 61.300 -0.038 0.000 1.124 1 I CB 1.780 39.736 38.000 -0.073 0.000 1.289 1 I HN 0.766 nan 8.210 nan 0.000 0.441 2 Q N 5.672 125.517 119.800 0.075 0.000 2.309 2 Q HA 0.634 4.974 4.340 -0.001 0.000 0.264 2 Q C -0.771 175.337 176.000 0.180 0.000 1.008 2 Q CA -0.836 55.069 55.803 0.170 0.000 0.853 2 Q CB 2.903 31.738 28.738 0.162 0.000 1.314 2 Q HN 0.459 nan 8.270 nan 0.000 0.448 3 R N 0.834 121.495 120.500 0.267 0.000 2.575 3 R HA 0.376 4.716 4.340 -0.001 0.000 0.293 3 R C -0.725 175.697 176.300 0.204 0.000 0.983 3 R CA -0.593 55.633 56.100 0.209 0.000 0.887 3 R CB 2.200 32.619 30.300 0.199 0.000 1.184 3 R HN 0.454 nan 8.270 nan 0.000 0.445 4 T N 3.407 118.039 114.554 0.130 0.000 2.904 4 T HA 0.292 4.642 4.350 -0.001 0.000 0.290 4 T C -2.179 172.525 174.700 0.007 0.000 1.018 4 T CA -1.709 60.422 62.100 0.052 0.000 1.075 4 T CB 0.714 69.624 68.868 0.070 0.000 0.986 4 T HN 0.297 nan 8.240 nan 0.000 0.523 5 P HA 0.222 nan 4.420 nan 0.000 0.271 5 P C -0.725 176.586 177.300 0.018 0.000 1.216 5 P CA -0.217 62.868 63.100 -0.025 0.000 0.771 5 P CB 0.435 31.992 31.700 -0.238 0.000 0.864 6 K N 2.903 123.339 120.400 0.061 0.000 2.185 6 K HA 0.528 4.848 4.320 -0.001 0.000 0.271 6 K C 0.032 176.659 176.600 0.045 0.000 1.013 6 K CA -0.408 55.910 56.287 0.051 0.000 0.943 6 K CB 0.580 33.115 32.500 0.057 0.000 0.998 6 K HN 0.447 nan 8.250 nan 0.000 0.468 7 I N 2.154 122.765 120.570 0.068 0.000 2.571 7 I HA 0.159 4.328 4.170 -0.001 0.000 0.289 7 I C -0.868 175.344 176.117 0.158 0.000 1.115 7 I CA -0.615 60.741 61.300 0.092 0.000 1.045 7 I CB 2.133 40.166 38.000 0.055 0.000 1.238 7 I HN 0.427 nan 8.210 nan 0.000 0.424 8 Q N 5.024 124.981 119.800 0.261 0.000 2.356 8 Q HA 0.689 5.028 4.340 -0.001 0.000 0.270 8 Q C -1.380 174.886 176.000 0.443 0.000 1.058 8 Q CA -0.896 55.108 55.803 0.334 0.000 0.802 8 Q CB 3.658 32.593 28.738 0.328 0.000 1.303 8 Q HN 0.388 nan 8.270 nan 0.000 0.444 9 V N 3.574 123.730 119.914 0.402 0.000 2.448 9 V HA 0.636 4.756 4.120 -0.001 0.000 0.295 9 V C -1.079 175.288 176.094 0.455 0.000 1.025 9 V CA -0.689 61.795 62.300 0.307 0.000 0.859 9 V CB 0.559 32.514 31.823 0.219 0.000 0.988 9 V HN 0.766 nan 8.190 nan 0.000 0.431 10 Y N 1.582 121.893 120.300 0.018 0.000 2.702 10 Y HA 0.738 5.287 4.550 -0.001 0.000 0.336 10 Y C -0.446 175.376 175.900 -0.130 0.000 1.203 10 Y CA -1.264 56.884 58.100 0.080 0.000 1.072 10 Y CB 0.907 39.457 38.460 0.149 0.000 1.327 10 Y HN 0.568 nan 8.280 nan 0.000 0.456 11 S N 1.241 117.030 115.700 0.149 0.000 2.608 11 S HA 0.448 4.918 4.470 -0.001 0.000 0.291 11 S C 0.792 175.472 174.600 0.134 0.000 1.146 11 S CA -0.501 57.723 58.200 0.040 0.000 1.043 11 S CB 2.189 65.539 63.200 0.250 0.000 1.037 11 S HN 1.052 nan 8.310 nan 0.000 0.520 12 R N 0.785 121.300 120.500 0.023 0.000 2.083 12 R HA -0.085 4.255 4.340 -0.001 0.000 0.237 12 R C 0.093 176.265 176.300 -0.213 0.000 1.137 12 R CA 1.346 57.363 56.100 -0.138 0.000 0.951 12 R CB -0.193 29.923 30.300 -0.307 0.000 0.851 12 R HN 0.780 nan 8.270 nan 0.000 0.434 13 H N -0.624 118.544 119.070 0.163 0.000 2.670 13 H HA 0.355 4.910 4.556 -0.000 0.000 0.361 13 H C -2.305 173.115 175.328 0.154 0.000 1.169 13 H CA -2.877 53.249 56.048 0.131 0.000 1.198 13 H CB 1.184 31.011 29.762 0.107 0.000 1.700 13 H HN 0.037 nan 8.280 nan 0.000 0.542 14 P HA 0.014 nan 4.420 nan 0.000 0.264 14 P C -0.657 176.766 177.300 0.205 0.000 1.183 14 P CA 0.149 63.373 63.100 0.205 0.000 0.763 14 P CB 0.351 32.135 31.700 0.140 0.000 0.807 15 A N 3.510 126.473 122.820 0.239 0.000 2.363 15 A HA 0.427 4.746 4.320 -0.001 0.000 0.270 15 A C 0.243 177.905 177.584 0.131 0.000 1.121 15 A CA -0.212 51.969 52.037 0.239 0.000 0.800 15 A CB 0.018 19.279 19.000 0.436 0.000 1.052 15 A HN 0.634 nan 8.150 nan 0.000 0.493 16 E N 2.586 122.827 120.200 0.068 0.000 2.292 16 E HA 0.315 4.664 4.350 -0.001 0.000 0.272 16 E C -1.276 175.327 176.600 0.004 0.000 0.881 16 E CA -1.138 55.284 56.400 0.037 0.000 0.754 16 E CB 0.960 30.674 29.700 0.024 0.000 1.201 16 E HN 0.480 nan 8.360 nan 0.000 0.425 17 N N 1.365 120.075 118.700 0.015 0.000 2.412 17 N HA 0.163 4.903 4.740 -0.001 0.000 0.258 17 N C 1.008 176.508 175.510 -0.017 0.000 1.236 17 N CA 1.741 54.795 53.050 0.006 0.000 0.882 17 N CB 1.035 39.537 38.487 0.024 0.000 1.066 17 N HN 0.971 nan 8.380 nan 0.000 0.465 18 G N 0.827 109.604 108.800 -0.039 0.000 2.195 18 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.246 18 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.246 18 G C -0.143 174.720 174.900 -0.062 0.000 0.984 18 G CA 0.041 45.117 45.100 -0.040 0.000 0.633 18 G HN 0.467 nan 8.290 nan 0.000 0.525 19 K N 1.082 121.433 120.400 -0.082 0.000 2.206 19 K HA 0.652 4.972 4.320 -0.001 0.000 0.264 19 K C 0.257 176.770 176.600 -0.146 0.000 0.967 19 K CA -0.448 55.787 56.287 -0.087 0.000 0.844 19 K CB 1.677 34.142 32.500 -0.058 0.000 1.099 19 K HN 0.165 nan 8.250 nan 0.000 0.441 20 S N 2.359 117.981 115.700 -0.129 0.000 2.573 20 S HA 0.175 4.645 4.470 -0.001 0.000 0.277 20 S C 0.049 174.567 174.600 -0.137 0.000 1.346 20 S CA 0.082 58.180 58.200 -0.170 0.000 1.034 20 S CB 0.162 63.287 63.200 -0.125 0.000 0.879 20 S HN 0.667 nan 8.310 nan 0.000 0.528 21 N N 0.851 119.434 118.700 -0.195 0.000 3.378 21 N HA 0.443 5.182 4.740 -0.001 0.000 0.294 21 N C -2.166 173.339 175.510 -0.009 0.000 1.544 21 N CA -0.516 52.544 53.050 0.017 0.000 0.872 21 N CB 0.585 39.037 38.487 -0.058 0.000 1.670 21 N HN 0.513 nan 8.380 nan 0.000 0.551 22 F N 0.785 120.877 119.950 0.238 0.000 2.540 22 F HA 0.516 5.042 4.527 -0.001 0.000 0.317 22 F C -0.185 175.572 175.800 -0.071 0.000 1.104 22 F CA -0.790 57.291 58.000 0.136 0.000 0.913 22 F CB 1.743 40.743 39.000 -0.001 0.000 1.170 22 F HN 0.230 nan 8.300 nan 0.000 0.450 23 L N 4.765 125.795 121.223 -0.322 0.000 2.264 23 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 23 L C -0.917 175.686 176.870 -0.445 0.000 1.044 23 L CA -0.180 54.151 54.840 -0.849 0.000 0.807 23 L CB 0.271 41.372 42.059 -1.596 0.000 1.192 23 L HN 0.446 nan 8.230 nan 0.000 0.425 24 N N 3.665 122.038 118.700 -0.544 0.000 2.405 24 N HA 0.424 5.163 4.740 -0.001 0.000 0.299 24 N C -1.371 173.893 175.510 -0.411 0.000 1.075 24 N CA -0.337 52.417 53.050 -0.494 0.000 0.884 24 N CB 1.851 39.747 38.487 -0.986 0.000 1.194 24 N HN 0.628 nan 8.380 nan 0.000 0.491 25 c N 3.525 122.072 118.600 -0.087 0.000 2.344 25 c HA 0.424 4.994 4.570 -0.001 0.000 0.326 25 c C -1.016 173.247 174.090 0.287 0.000 1.201 25 c CA -0.793 55.581 56.329 0.075 0.000 1.410 25 c CB -1.269 41.273 42.510 0.054 0.000 2.070 25 c HN 0.679 nan 8.230 nan 0.000 0.445 26 Y N 6.756 127.203 120.300 0.245 0.000 2.353 26 Y HA 0.590 5.139 4.550 -0.000 0.000 0.340 26 Y C -0.158 175.911 175.900 0.282 0.000 0.972 26 Y CA -0.566 57.723 58.100 0.315 0.000 1.157 26 Y CB 1.188 39.892 38.460 0.406 0.000 1.157 26 Y HN 0.645 nan 8.280 nan 0.000 0.495 27 V N 3.889 123.793 119.914 -0.017 0.000 2.417 27 V HA 0.897 5.017 4.120 -0.001 0.000 0.291 27 V C -0.475 175.631 176.094 0.020 0.000 1.024 27 V CA -0.296 62.012 62.300 0.013 0.000 0.861 27 V CB 0.644 32.491 31.823 0.040 0.000 0.985 27 V HN 0.841 nan 8.190 nan 0.000 0.436 28 S N 1.983 117.708 115.700 0.041 0.000 2.638 28 S HA 0.849 5.319 4.470 -0.001 0.000 0.274 28 S C 0.575 175.268 174.600 0.155 0.000 1.157 28 S CA 0.046 58.257 58.200 0.018 0.000 0.826 28 S CB 1.338 64.339 63.200 -0.332 0.000 1.139 28 S HN 2.608 nan 8.310 nan 0.000 0.474 29 G N 0.369 109.211 108.800 0.071 0.000 2.153 29 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.252 29 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.252 29 G C -0.233 174.760 174.900 0.156 0.000 0.994 29 G CA 0.583 45.736 45.100 0.089 0.000 0.698 29 G HN 1.707 nan 8.290 nan 0.000 0.521 30 F N -0.660 119.343 119.950 0.088 0.000 2.470 30 F HA 0.908 5.435 4.527 -0.001 0.000 0.329 30 F C 0.012 175.982 175.800 0.283 0.000 1.072 30 F CA -1.848 56.171 58.000 0.033 0.000 0.989 30 F CB 1.537 40.363 39.000 -0.290 0.000 1.193 30 F HN 0.173 nan 8.300 nan 0.000 0.481 31 H N 1.960 121.292 119.070 0.437 0.000 3.129 31 H HA 0.333 4.889 4.556 -0.001 0.000 0.342 31 H C -3.025 172.581 175.328 0.463 0.000 1.092 31 H CA -1.534 54.787 56.048 0.454 0.000 1.310 31 H CB 3.102 33.036 29.762 0.286 0.000 1.932 31 H HN 0.490 nan 8.280 nan 0.000 0.507 32 P HA 0.069 nan 4.420 nan 0.000 0.297 32 P C 0.617 177.966 177.300 0.081 0.000 1.303 32 P CA -0.123 63.050 63.100 0.122 0.000 0.753 32 P CB 0.882 32.623 31.700 0.068 0.000 1.281 33 S N -2.809 112.653 115.700 -0.397 0.000 2.470 33 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 33 S C 0.468 175.015 174.600 -0.088 0.000 1.006 33 S CA 0.198 58.009 58.200 -0.648 0.000 0.934 33 S CB -0.879 61.583 63.200 -1.231 0.000 0.778 33 S HN 0.286 nan 8.310 nan 0.000 0.517 34 D N 1.573 121.929 120.400 -0.073 0.000 2.425 34 D HA 0.541 5.180 4.640 -0.001 0.000 0.247 34 D C -0.522 175.776 176.300 -0.003 0.000 1.147 34 D CA 0.423 54.390 54.000 -0.055 0.000 0.879 34 D CB 0.764 41.508 40.800 -0.093 0.000 1.179 34 D HN 0.396 nan 8.370 nan 0.000 0.456 35 I N 0.861 121.404 120.570 -0.046 0.000 2.918 35 I HA 0.233 4.403 4.170 -0.001 0.000 0.301 35 I C -1.353 174.690 176.117 -0.123 0.000 1.312 35 I CA -0.635 60.594 61.300 -0.118 0.000 1.007 35 I CB 1.845 39.603 38.000 -0.404 0.000 1.281 35 I HN 0.174 nan 8.210 nan 0.000 0.440 36 E N 5.108 125.214 120.200 -0.157 0.000 2.234 36 E HA 0.672 5.021 4.350 -0.001 0.000 0.266 36 E C -1.636 174.798 176.600 -0.278 0.000 0.877 36 E CA -0.772 55.526 56.400 -0.170 0.000 0.758 36 E CB 2.923 32.552 29.700 -0.119 0.000 1.170 36 E HN 0.255 nan 8.360 nan 0.000 0.415 37 V N 2.725 122.381 119.914 -0.431 0.000 2.733 37 V HA 0.347 4.467 4.120 -0.001 0.000 0.306 37 V C -0.961 174.840 176.094 -0.488 0.000 1.084 37 V CA -0.923 61.019 62.300 -0.597 0.000 0.905 37 V CB 2.163 33.245 31.823 -1.235 0.000 1.010 37 V HN 0.680 nan 8.190 nan 0.000 0.424 38 D N 3.420 123.647 120.400 -0.289 0.000 2.457 38 D HA 0.637 5.276 4.640 -0.001 0.000 0.240 38 D C -0.789 175.433 176.300 -0.130 0.000 1.041 38 D CA -0.337 53.561 54.000 -0.170 0.000 0.861 38 D CB 2.908 43.646 40.800 -0.103 0.000 1.394 38 D HN 0.303 nan 8.370 nan 0.000 0.473 39 L N 1.441 122.618 121.223 -0.077 0.000 2.322 39 L HA 0.515 4.854 4.340 -0.001 0.000 0.279 39 L C -0.263 176.604 176.870 -0.004 0.000 1.036 39 L CA -0.732 54.083 54.840 -0.042 0.000 0.807 39 L CB 1.126 43.157 42.059 -0.048 0.000 1.226 39 L HN 0.108 nan 8.230 nan 0.000 0.433 40 L N 3.206 124.444 121.223 0.025 0.000 2.362 40 L HA 0.572 4.911 4.340 -0.001 0.000 0.271 40 L C -0.435 176.441 176.870 0.009 0.000 1.002 40 L CA -0.666 54.181 54.840 0.013 0.000 0.818 40 L CB 2.132 44.190 42.059 -0.002 0.000 1.298 40 L HN 0.527 nan 8.230 nan 0.000 0.420 41 K N 3.000 123.357 120.400 -0.072 0.000 2.413 41 K HA 0.299 4.619 4.320 -0.001 0.000 0.257 41 K C -0.324 176.155 176.600 -0.203 0.000 0.946 41 K CA -0.516 55.598 56.287 -0.288 0.000 0.823 41 K CB 0.892 33.264 32.500 -0.214 0.000 1.109 41 K HN 0.641 nan 8.250 nan 0.000 0.427 42 N N 3.043 121.604 118.700 -0.231 0.000 2.710 42 N HA -0.237 4.503 4.740 -0.001 0.000 0.249 42 N C 0.529 175.996 175.510 -0.071 0.000 1.059 42 N CA 1.623 54.598 53.050 -0.124 0.000 0.720 42 N CB -1.122 37.301 38.487 -0.106 0.000 0.983 42 N HN 1.111 nan 8.380 nan 0.000 0.544 43 G N -1.713 107.051 108.800 -0.060 0.000 2.194 43 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.236 43 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.236 43 G C -0.326 174.557 174.900 -0.029 0.000 0.987 43 G CA 0.383 45.463 45.100 -0.033 0.000 0.635 43 G HN 0.403 nan 8.290 nan 0.000 0.520 44 E N 0.301 120.481 120.200 -0.034 0.000 2.195 44 E HA 0.453 4.803 4.350 -0.001 0.000 0.271 44 E C 0.381 176.970 176.600 -0.018 0.000 0.923 44 E CA -1.014 55.372 56.400 -0.024 0.000 0.790 44 E CB 1.645 31.332 29.700 -0.021 0.000 1.155 44 E HN 0.422 nan 8.360 nan 0.000 0.402 45 R N 2.325 122.816 120.500 -0.015 0.000 2.583 45 R HA 0.050 4.389 4.340 -0.001 0.000 0.274 45 R C -0.060 176.240 176.300 0.001 0.000 0.998 45 R CA 0.240 56.333 56.100 -0.011 0.000 1.081 45 R CB 0.212 30.504 30.300 -0.015 0.000 0.940 45 R HN 0.470 nan 8.270 nan 0.000 0.413 46 I N 4.454 125.030 120.570 0.009 0.000 2.365 46 I HA 0.080 4.249 4.170 -0.001 0.000 0.291 46 I C 0.648 176.774 176.117 0.014 0.000 1.004 46 I CA -0.507 60.808 61.300 0.025 0.000 1.311 46 I CB 1.535 39.561 38.000 0.043 0.000 1.401 46 I HN 0.716 nan 8.210 nan 0.000 0.491 47 E N 6.657 126.867 120.200 0.017 0.000 2.422 47 E HA 0.073 4.423 4.350 -0.001 0.000 0.260 47 E C -0.453 176.151 176.600 0.006 0.000 1.108 47 E CA -0.586 55.821 56.400 0.011 0.000 0.943 47 E CB 0.371 30.078 29.700 0.013 0.000 0.961 47 E HN 0.488 nan 8.360 nan 0.000 0.443 48 K N -0.519 119.881 120.400 0.000 0.000 3.096 48 K HA -0.143 4.177 4.320 -0.001 0.000 0.266 48 K C -0.885 175.696 176.600 -0.031 0.000 1.043 48 K CA 0.460 56.741 56.287 -0.011 0.000 0.758 48 K CB -1.788 30.711 32.500 -0.001 0.000 1.260 48 K HN 0.381 nan 8.250 nan 0.000 0.481 49 V N 1.248 121.145 119.914 -0.027 0.000 2.546 49 V HA 0.133 4.253 4.120 -0.001 0.000 0.284 49 V C 0.818 176.841 176.094 -0.118 0.000 1.050 49 V CA 0.001 62.268 62.300 -0.055 0.000 0.981 49 V CB 1.455 33.291 31.823 0.021 0.000 0.990 49 V HN 0.202 nan 8.190 nan 0.000 0.474 50 E N 2.496 122.473 120.200 -0.372 0.000 2.264 50 E HA 0.691 5.041 4.350 -0.001 0.000 0.260 50 E C -1.259 174.946 176.600 -0.658 0.000 0.961 50 E CA -0.771 55.303 56.400 -0.543 0.000 0.834 50 E CB 2.109 31.386 29.700 -0.706 0.000 1.230 50 E HN 0.972 nan 8.360 nan 0.000 0.412 51 H N -2.396 116.378 119.070 -0.493 0.000 2.980 51 H HA 0.468 5.024 4.556 -0.001 0.000 0.367 51 H C -0.771 174.490 175.328 -0.111 0.000 1.206 51 H CA -1.058 54.709 56.048 -0.468 0.000 1.126 51 H CB 0.856 29.998 29.762 -1.033 0.000 1.838 51 H HN 0.415 nan 8.280 nan 0.000 0.552 52 S N 0.458 116.265 115.700 0.179 0.000 2.634 52 S HA 0.160 4.630 4.470 -0.001 0.000 0.261 52 S C -0.292 174.412 174.600 0.173 0.000 1.271 52 S CA -0.767 57.532 58.200 0.165 0.000 0.985 52 S CB 0.411 63.718 63.200 0.179 0.000 0.968 52 S HN 0.671 nan 8.310 nan 0.000 0.568 53 D N 0.853 121.308 120.400 0.092 0.000 2.389 53 D HA 0.217 4.856 4.640 -0.001 0.000 0.247 53 D C 0.049 176.370 176.300 0.034 0.000 1.128 53 D CA -0.262 53.783 54.000 0.074 0.000 0.884 53 D CB 0.394 41.210 40.800 0.026 0.000 1.194 53 D HN 0.487 nan 8.370 nan 0.000 0.441 54 L N 2.032 123.282 121.223 0.044 0.000 2.499 54 L HA 0.146 4.486 4.340 -0.001 0.000 0.273 54 L C 0.214 177.047 176.870 -0.061 0.000 1.195 54 L CA 1.024 55.867 54.840 0.006 0.000 0.882 54 L CB 0.445 42.535 42.059 0.053 0.000 1.133 54 L HN 0.260 nan 8.230 nan 0.000 0.483 55 S N 3.187 118.729 115.700 -0.264 0.000 2.794 55 S HA 0.858 5.328 4.470 -0.001 0.000 0.299 55 S C -1.302 173.073 174.600 -0.374 0.000 1.179 55 S CA -0.374 57.589 58.200 -0.395 0.000 0.838 55 S CB 0.965 63.812 63.200 -0.589 0.000 1.206 55 S HN 0.571 nan 8.310 nan 0.000 0.523 56 F N -0.483 119.257 119.950 -0.351 0.000 2.631 56 F HA 0.839 5.366 4.527 -0.000 0.000 0.308 56 F C -0.323 175.496 175.800 0.031 0.000 1.097 56 F CA -0.817 57.033 58.000 -0.250 0.000 0.952 56 F CB 0.877 39.503 39.000 -0.623 0.000 1.307 56 F HN 0.369 nan 8.300 nan 0.000 0.450 57 S N 0.974 116.850 115.700 0.294 0.000 2.686 57 S HA 0.318 4.787 4.470 -0.001 0.000 0.270 57 S C 0.947 175.515 174.600 -0.052 0.000 1.194 57 S CA -0.841 57.424 58.200 0.108 0.000 0.990 57 S CB 1.307 64.541 63.200 0.056 0.000 1.029 57 S HN 0.747 nan 8.310 nan 0.000 0.560 58 K N 0.936 121.239 120.400 -0.160 0.000 2.147 58 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 58 K C 0.955 177.246 176.600 -0.514 0.000 1.049 58 K CA 1.508 57.604 56.287 -0.318 0.000 0.936 58 K CB -0.170 32.204 32.500 -0.211 0.000 0.722 58 K HN 0.619 nan 8.250 nan 0.000 0.446 59 D N -1.451 118.773 120.400 -0.292 0.000 2.319 59 D HA -0.118 4.521 4.640 -0.001 0.000 0.230 59 D C -0.326 175.936 176.300 -0.063 0.000 1.094 59 D CA -0.083 53.795 54.000 -0.203 0.000 0.856 59 D CB -0.500 40.273 40.800 -0.045 0.000 0.915 59 D HN 0.366 nan 8.370 nan 0.000 0.517 60 W N 0.112 121.403 121.300 -0.016 0.000 2.046 60 W HA -0.277 4.383 4.660 -0.000 0.000 0.263 60 W C 0.303 176.677 176.519 -0.241 0.000 1.048 60 W CA 0.409 57.641 57.345 -0.189 0.000 0.474 60 W CB -2.545 26.781 29.460 -0.224 0.000 2.069 60 W HN 0.212 nan 8.180 nan 0.000 1.264 61 S N 0.397 116.135 115.700 0.063 0.000 2.584 61 S HA 0.662 5.132 4.470 -0.001 0.000 0.273 61 S C -0.185 174.311 174.600 -0.174 0.000 1.311 61 S CA -0.707 57.501 58.200 0.013 0.000 1.034 61 S CB 0.993 64.239 63.200 0.076 0.000 0.939 61 S HN 0.073 nan 8.310 nan 0.000 0.513 62 F N 1.831 121.570 119.950 -0.352 0.000 2.370 62 F HA 0.600 5.127 4.527 -0.001 0.000 0.324 62 F C 0.266 175.674 175.800 -0.652 0.000 1.116 62 F CA -0.385 57.269 58.000 -0.578 0.000 1.123 62 F CB 0.882 39.299 39.000 -0.973 0.000 1.238 62 F HN 0.799 nan 8.300 nan 0.000 0.536 63 Y N -0.642 119.556 120.300 -0.171 0.000 2.609 63 Y HA 0.830 5.379 4.550 -0.000 0.000 0.336 63 Y C -2.087 173.916 175.900 0.172 0.000 1.129 63 Y CA -1.768 56.324 58.100 -0.013 0.000 1.040 63 Y CB 1.360 39.804 38.460 -0.025 0.000 1.310 63 Y HN 0.532 nan 8.280 nan 0.000 0.460 64 L N 2.367 123.824 121.223 0.391 0.000 2.612 64 L HA 0.451 4.791 4.340 -0.001 0.000 0.256 64 L C -1.986 175.129 176.870 0.409 0.000 0.949 64 L CA -0.862 54.160 54.840 0.303 0.000 0.867 64 L CB 2.632 44.836 42.059 0.241 0.000 1.417 64 L HN 0.779 nan 8.230 nan 0.000 0.414 65 L N 2.413 123.861 121.223 0.376 0.000 2.313 65 L HA 0.558 4.897 4.340 -0.001 0.000 0.283 65 L C -1.343 175.690 176.870 0.271 0.000 1.013 65 L CA 0.058 55.151 54.840 0.421 0.000 0.816 65 L CB 1.089 43.371 42.059 0.373 0.000 1.236 65 L HN 0.279 nan 8.230 nan 0.000 0.419 66 Y N 5.355 125.812 120.300 0.261 0.000 2.361 66 Y HA 0.607 5.156 4.550 -0.001 0.000 0.332 66 Y C -0.559 175.433 175.900 0.153 0.000 1.101 66 Y CA -0.019 58.170 58.100 0.147 0.000 1.137 66 Y CB 1.357 39.846 38.460 0.048 0.000 1.207 66 Y HN 0.592 nan 8.280 nan 0.000 0.463 67 Y N -0.995 119.374 120.300 0.115 0.000 2.624 67 Y HA 0.754 5.304 4.550 -0.000 0.000 0.334 67 Y C -1.023 174.917 175.900 0.067 0.000 1.155 67 Y CA -1.308 56.811 58.100 0.032 0.000 1.046 67 Y CB 1.707 40.171 38.460 0.006 0.000 1.316 67 Y HN 0.527 nan 8.280 nan 0.000 0.457 68 T N 0.588 115.254 114.554 0.186 0.000 2.889 68 T HA 0.252 4.602 4.350 -0.001 0.000 0.315 68 T C -1.689 173.079 174.700 0.114 0.000 1.291 68 T CA -0.698 61.478 62.100 0.128 0.000 1.028 68 T CB 1.726 70.581 68.868 -0.022 0.000 1.235 68 T HN 0.924 nan 8.240 nan 0.000 0.491 69 E N 2.758 122.927 120.200 -0.051 0.000 2.373 69 E HA 0.524 4.873 4.350 -0.001 0.000 0.267 69 E C -0.851 175.706 176.600 -0.071 0.000 1.032 69 E CA -0.344 55.786 56.400 -0.449 0.000 0.889 69 E CB 0.414 29.822 29.700 -0.487 0.000 0.984 69 E HN 0.520 nan 8.360 nan 0.000 0.425 70 F N -0.142 119.592 119.950 -0.361 0.000 2.693 70 F HA 0.434 4.960 4.527 -0.000 0.000 0.309 70 F C -1.445 174.243 175.800 -0.187 0.000 1.129 70 F CA -1.021 56.838 58.000 -0.234 0.000 0.948 70 F CB 1.672 40.491 39.000 -0.302 0.000 1.315 70 F HN 0.089 nan 8.300 nan 0.000 0.447 71 T N 3.840 118.203 114.554 -0.318 0.000 2.874 71 T HA 0.376 4.726 4.350 -0.001 0.000 0.321 71 T C -2.701 171.773 174.700 -0.377 0.000 1.075 71 T CA -1.251 60.606 62.100 -0.405 0.000 0.966 71 T CB 0.897 69.669 68.868 -0.160 0.000 1.001 71 T HN 0.360 nan 8.240 nan 0.000 0.476 72 P HA 0.259 nan 4.420 nan 0.000 0.269 72 P C -0.089 177.237 177.300 0.042 0.000 1.209 72 P CA -0.151 62.852 63.100 -0.162 0.000 0.776 72 P CB 0.652 32.300 31.700 -0.087 0.000 0.876 73 T N -2.791 111.876 114.554 0.187 0.000 2.864 73 T HA 0.258 4.607 4.350 -0.001 0.000 0.289 73 T C 0.994 175.776 174.700 0.136 0.000 1.082 73 T CA -0.670 61.503 62.100 0.122 0.000 1.009 73 T CB 1.725 70.654 68.868 0.102 0.000 1.234 73 T HN 0.399 nan 8.240 nan 0.000 0.526 74 E N 0.407 120.656 120.200 0.082 0.000 2.058 74 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 74 E C 1.618 178.260 176.600 0.070 0.000 0.997 74 E CA 1.256 57.694 56.400 0.063 0.000 0.801 74 E CB -0.025 29.697 29.700 0.037 0.000 0.746 74 E HN 0.626 nan 8.360 nan 0.000 0.450 75 K N 0.197 120.637 120.400 0.066 0.000 2.361 75 K HA 0.033 4.352 4.320 -0.001 0.000 0.196 75 K C -0.134 176.498 176.600 0.054 0.000 1.039 75 K CA 0.060 56.376 56.287 0.048 0.000 1.001 75 K CB 0.340 32.859 32.500 0.032 0.000 0.795 75 K HN 0.094 nan 8.250 nan 0.000 0.495 76 D N 2.182 122.640 120.400 0.097 0.000 2.302 76 D HA 0.096 4.735 4.640 -0.001 0.000 0.248 76 D C -0.304 176.031 176.300 0.058 0.000 1.094 76 D CA 0.263 54.286 54.000 0.039 0.000 0.897 76 D CB 1.105 41.954 40.800 0.083 0.000 1.200 76 D HN 0.048 nan 8.370 nan 0.000 0.429 77 E N 1.394 121.541 120.200 -0.088 0.000 2.183 77 E HA 0.374 4.724 4.350 -0.001 0.000 0.271 77 E C -0.809 175.687 176.600 -0.174 0.000 0.919 77 E CA -0.668 55.736 56.400 0.007 0.000 0.781 77 E CB 1.585 31.293 29.700 0.014 0.000 1.140 77 E HN 0.350 nan 8.360 nan 0.000 0.402 78 Y N 0.335 120.802 120.300 0.278 0.000 2.562 78 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 78 Y C 0.101 176.104 175.900 0.172 0.000 1.025 78 Y CA -0.723 57.491 58.100 0.191 0.000 1.082 78 Y CB 2.271 40.827 38.460 0.160 0.000 1.264 78 Y HN 0.630 nan 8.280 nan 0.000 0.478 79 A N 0.204 123.163 122.820 0.232 0.000 2.599 79 A HA 0.664 4.983 4.320 -0.001 0.000 0.290 79 A C -1.949 175.677 177.584 0.070 0.000 1.101 79 A CA -0.733 51.391 52.037 0.146 0.000 0.674 79 A CB 1.069 20.125 19.000 0.094 0.000 1.277 79 A HN 0.826 nan 8.150 nan 0.000 0.419 80 c N 0.503 119.129 118.600 0.043 0.000 2.455 80 c HA 0.853 5.422 4.570 -0.001 0.000 0.320 80 c C -0.065 174.007 174.090 -0.029 0.000 1.226 80 c CA -0.458 55.863 56.329 -0.013 0.000 1.569 80 c CB 0.651 43.156 42.510 -0.008 0.000 2.200 80 c HN 0.892 nan 8.230 nan 0.000 0.491 81 R N 4.568 125.026 120.500 -0.070 0.000 2.393 81 R HA 0.763 5.103 4.340 -0.001 0.000 0.315 81 R C -1.730 174.496 176.300 -0.122 0.000 0.952 81 R CA -0.313 55.742 56.100 -0.075 0.000 0.842 81 R CB 1.341 31.604 30.300 -0.062 0.000 1.163 81 R HN 0.660 nan 8.270 nan 0.000 0.450 82 V N 4.387 124.236 119.914 -0.108 0.000 2.540 82 V HA 0.415 4.534 4.120 -0.001 0.000 0.302 82 V C -0.577 175.456 176.094 -0.102 0.000 1.035 82 V CA -0.970 61.244 62.300 -0.143 0.000 0.873 82 V CB 1.875 33.608 31.823 -0.148 0.000 0.992 82 V HN 0.731 nan 8.190 nan 0.000 0.428 83 N N 2.258 120.894 118.700 -0.107 0.000 2.272 83 N HA 0.559 5.299 4.740 -0.001 0.000 0.305 83 N C -1.351 174.144 175.510 -0.025 0.000 1.103 83 N CA -0.408 52.607 53.050 -0.059 0.000 0.791 83 N CB 1.929 40.379 38.487 -0.062 0.000 1.356 83 N HN 0.930 nan 8.380 nan 0.000 0.486 84 H N 1.084 120.083 119.070 -0.118 0.000 3.042 84 H HA 0.148 4.703 4.556 -0.000 0.000 0.346 84 H C -0.047 175.246 175.328 -0.057 0.000 1.294 84 H CA -0.458 55.520 56.048 -0.116 0.000 1.141 84 H CB 1.648 31.322 29.762 -0.146 0.000 1.872 84 H HN 0.258 nan 8.280 nan 0.000 0.541 85 V N 2.904 122.457 119.914 -0.602 0.000 2.688 85 V HA -0.192 3.928 4.120 -0.001 0.000 0.256 85 V C 1.989 178.020 176.094 -0.105 0.000 1.084 85 V CA 2.889 65.007 62.300 -0.304 0.000 1.103 85 V CB -0.634 31.000 31.823 -0.315 0.000 0.688 85 V HN 0.873 nan 8.190 nan 0.000 0.480 86 T N -2.123 112.465 114.554 0.057 0.000 3.148 86 T HA 0.203 4.553 4.350 -0.001 0.000 0.253 86 T C 0.437 175.199 174.700 0.103 0.000 1.134 86 T CA 0.148 62.344 62.100 0.160 0.000 1.051 86 T CB -0.383 68.666 68.868 0.301 0.000 0.959 86 T HN 0.359 nan 8.240 nan 0.000 0.525 87 L N 1.664 122.930 121.223 0.071 0.000 2.346 87 L HA 0.440 4.780 4.340 -0.001 0.000 0.276 87 L C 1.236 178.114 176.870 0.012 0.000 1.006 87 L CA -0.803 54.062 54.840 0.040 0.000 0.817 87 L CB 2.124 44.206 42.059 0.038 0.000 1.272 87 L HN 0.129 nan 8.230 nan 0.000 0.421 88 S N 0.831 116.536 115.700 0.009 0.000 2.478 88 S HA 0.023 4.492 4.470 -0.001 0.000 0.222 88 S C 0.333 174.930 174.600 -0.005 0.000 1.008 88 S CA -0.121 58.079 58.200 -0.000 0.000 0.928 88 S CB -0.010 63.192 63.200 0.003 0.000 0.781 88 S HN 0.736 nan 8.310 nan 0.000 0.518 89 Q N -0.092 119.706 119.800 -0.004 0.000 2.553 89 Q HA 0.649 4.988 4.340 -0.001 0.000 0.293 89 Q C -3.484 172.509 176.000 -0.012 0.000 1.038 89 Q CA -2.584 53.213 55.803 -0.010 0.000 0.777 89 Q CB 0.460 29.194 28.738 -0.007 0.000 1.487 89 Q HN -0.094 nan 8.270 nan 0.000 0.426 90 P HA 0.038 nan 4.420 nan 0.000 0.268 90 P C -1.310 175.978 177.300 -0.019 0.000 1.205 90 P CA -0.054 63.031 63.100 -0.026 0.000 0.771 90 P CB 0.476 32.156 31.700 -0.034 0.000 0.858 91 K N 3.572 123.959 120.400 -0.022 0.000 2.248 91 K HA 0.397 4.717 4.320 -0.001 0.000 0.281 91 K C -0.703 175.889 176.600 -0.014 0.000 1.054 91 K CA -0.405 55.875 56.287 -0.012 0.000 0.903 91 K CB 0.188 32.682 32.500 -0.010 0.000 1.077 91 K HN 0.401 nan 8.250 nan 0.000 0.474 92 I N 4.790 125.360 120.570 -0.000 0.000 2.354 92 I HA 0.239 4.409 4.170 -0.001 0.000 0.292 92 I C -0.777 175.357 176.117 0.028 0.000 0.989 92 I CA -1.177 60.128 61.300 0.008 0.000 1.188 92 I CB 1.901 39.907 38.000 0.009 0.000 1.342 92 I HN 0.266 nan 8.210 nan 0.000 0.457 93 V N 6.700 126.639 119.914 0.043 0.000 2.378 93 V HA 0.308 4.427 4.120 -0.001 0.000 0.288 93 V C 0.060 176.220 176.094 0.111 0.000 1.016 93 V CA -0.944 61.400 62.300 0.073 0.000 0.840 93 V CB 1.500 33.371 31.823 0.079 0.000 0.994 93 V HN 0.650 nan 8.190 nan 0.000 0.431 94 K N 3.072 123.545 120.400 0.122 0.000 2.237 94 K HA 0.199 4.518 4.320 -0.001 0.000 0.270 94 K C -0.496 176.263 176.600 0.265 0.000 1.015 94 K CA -0.514 55.876 56.287 0.172 0.000 0.949 94 K CB 1.088 33.663 32.500 0.125 0.000 0.976 94 K HN 0.663 nan 8.250 nan 0.000 0.472 95 W N 4.371 125.735 121.300 0.107 0.000 2.529 95 W HA -0.001 4.658 4.660 -0.001 0.000 0.319 95 W C -0.453 176.140 176.519 0.123 0.000 1.362 95 W CA -0.275 57.144 57.345 0.123 0.000 1.348 95 W CB 0.005 29.554 29.460 0.148 0.000 1.403 95 W HN 0.421 nan 8.180 nan 0.000 0.519 96 D N 6.183 126.583 120.400 0.000 0.000 2.396 96 D HA 0.132 4.772 4.640 -0.001 0.000 0.225 96 D C 1.183 177.208 176.300 -0.459 0.000 1.121 96 D CA -0.301 53.577 54.000 -0.203 0.000 0.853 96 D CB 0.775 41.555 40.800 -0.034 0.000 1.043 96 D HN 0.637 nan 8.370 nan 0.000 0.500 97 R N 1.788 121.847 120.500 -0.736 0.000 2.297 97 R HA 0.085 4.425 4.340 -0.001 0.000 0.197 97 R C -0.287 175.853 176.300 -0.267 0.000 0.943 97 R CA 0.097 55.741 56.100 -0.761 0.000 1.038 97 R CB 0.017 29.655 30.300 -1.103 0.000 0.957 97 R HN 0.153 nan 8.270 nan 0.000 0.484 98 D N 0.473 120.766 120.400 -0.178 0.000 2.613 98 D HA 0.140 4.780 4.640 -0.001 0.000 0.312 98 D C 0.261 176.533 176.300 -0.047 0.000 1.202 98 D CA -0.534 53.419 54.000 -0.078 0.000 0.825 98 D CB 0.362 41.121 40.800 -0.068 0.000 1.113 98 D HN -0.171 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.585 119.600 -0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 99 M CB 0.000 32.615 32.600 0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411