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 1i7u_1_E 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 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.603 32.600 0.004 0.000 1.302 1 I N 3.380 123.933 120.570 -0.029 0.000 2.775 1 I HA 0.002 4.172 4.170 -0.001 0.000 0.290 1 I C -0.225 175.920 176.117 0.047 0.000 1.203 1 I CA 0.829 62.111 61.300 -0.031 0.000 1.433 1 I CB 0.533 38.449 38.000 -0.140 0.000 1.354 1 I HN 0.561 nan 8.210 nan 0.000 0.579 2 Q N 6.889 126.741 119.800 0.087 0.000 2.269 2 Q HA 0.469 4.809 4.340 -0.001 0.000 0.263 2 Q C -1.239 174.876 176.000 0.192 0.000 0.983 2 Q CA -0.768 55.141 55.803 0.177 0.000 0.777 2 Q CB 2.483 31.302 28.738 0.135 0.000 1.273 2 Q HN 0.561 nan 8.270 nan 0.000 0.440 3 R N 1.057 121.724 120.500 0.278 0.000 2.494 3 R HA 0.492 4.832 4.340 -0.001 0.000 0.305 3 R C -0.608 175.820 176.300 0.215 0.000 0.959 3 R CA -0.648 55.581 56.100 0.215 0.000 0.864 3 R CB 1.861 32.278 30.300 0.194 0.000 1.159 3 R HN 0.417 nan 8.270 nan 0.000 0.446 4 T N 4.479 119.116 114.554 0.137 0.000 2.884 4 T HA 0.182 4.532 4.350 -0.001 0.000 0.298 4 T C -1.998 172.723 174.700 0.034 0.000 0.998 4 T CA -1.147 60.995 62.100 0.069 0.000 1.124 4 T CB 0.727 69.636 68.868 0.068 0.000 0.931 4 T HN 0.354 nan 8.240 nan 0.000 0.531 5 P HA 0.275 nan 4.420 nan 0.000 0.279 5 P C -0.642 176.662 177.300 0.007 0.000 1.239 5 P CA -0.601 62.486 63.100 -0.021 0.000 0.789 5 P CB 0.894 32.398 31.700 -0.327 0.000 0.933 6 K N 2.611 123.046 120.400 0.058 0.000 2.144 6 K HA 0.555 4.875 4.320 -0.001 0.000 0.270 6 K C 0.001 176.626 176.600 0.043 0.000 1.005 6 K CA -0.540 55.779 56.287 0.054 0.000 0.932 6 K CB 0.739 33.283 32.500 0.073 0.000 1.021 6 K HN 0.448 nan 8.250 nan 0.000 0.462 7 I N 2.199 122.805 120.570 0.060 0.000 2.533 7 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 7 I C -0.785 175.421 176.117 0.148 0.000 1.056 7 I CA -0.697 60.652 61.300 0.082 0.000 1.057 7 I CB 2.009 40.033 38.000 0.040 0.000 1.240 7 I HN 0.414 nan 8.210 nan 0.000 0.423 8 Q N 5.308 125.255 119.800 0.245 0.000 2.304 8 Q HA 0.604 4.944 4.340 -0.001 0.000 0.270 8 Q C -1.428 174.849 176.000 0.462 0.000 1.035 8 Q CA -0.815 55.182 55.803 0.323 0.000 0.781 8 Q CB 3.596 32.517 28.738 0.304 0.000 1.261 8 Q HN 0.390 nan 8.270 nan 0.000 0.444 9 V N 3.776 123.943 119.914 0.421 0.000 2.417 9 V HA 0.622 4.741 4.120 -0.001 0.000 0.291 9 V C -1.008 175.417 176.094 0.551 0.000 1.024 9 V CA -0.636 61.873 62.300 0.349 0.000 0.861 9 V CB 0.287 32.264 31.823 0.257 0.000 0.985 9 V HN 0.742 nan 8.190 nan 0.000 0.436 10 Y N 1.601 122.006 120.300 0.176 0.000 2.713 10 Y HA 0.772 5.322 4.550 -0.001 0.000 0.335 10 Y C -0.318 175.627 175.900 0.076 0.000 1.222 10 Y CA -1.403 56.862 58.100 0.275 0.000 1.061 10 Y CB 0.916 39.508 38.460 0.220 0.000 1.314 10 Y HN 0.542 nan 8.280 nan 0.000 0.453 11 S N 0.704 116.599 115.700 0.326 0.000 2.608 11 S HA 0.454 4.923 4.470 -0.001 0.000 0.291 11 S C 0.770 175.499 174.600 0.216 0.000 1.146 11 S CA -0.539 57.763 58.200 0.171 0.000 1.043 11 S CB 2.212 65.644 63.200 0.387 0.000 1.037 11 S HN 1.021 nan 8.310 nan 0.000 0.520 12 R N 0.700 121.273 120.500 0.121 0.000 2.081 12 R HA -0.050 4.290 4.340 -0.001 0.000 0.235 12 R C 0.155 176.358 176.300 -0.163 0.000 1.131 12 R CA 1.193 57.269 56.100 -0.042 0.000 0.960 12 R CB -0.158 30.064 30.300 -0.129 0.000 0.856 12 R HN 0.782 nan 8.270 nan 0.000 0.436 13 H N -0.472 118.706 119.070 0.179 0.000 2.670 13 H HA 0.341 4.897 4.556 -0.001 0.000 0.361 13 H C -2.323 173.108 175.328 0.171 0.000 1.169 13 H CA -2.607 53.527 56.048 0.143 0.000 1.198 13 H CB 1.383 31.212 29.762 0.112 0.000 1.700 13 H HN 0.035 nan 8.280 nan 0.000 0.542 14 P HA 0.013 nan 4.420 nan 0.000 0.265 14 P C -0.647 176.787 177.300 0.223 0.000 1.193 14 P CA 0.007 63.234 63.100 0.213 0.000 0.765 14 P CB 0.369 32.157 31.700 0.145 0.000 0.823 15 A N 3.735 126.714 122.820 0.265 0.000 2.492 15 A HA 0.181 4.501 4.320 -0.001 0.000 0.254 15 A C 0.075 177.744 177.584 0.141 0.000 1.091 15 A CA 0.142 52.338 52.037 0.265 0.000 0.768 15 A CB -0.242 19.040 19.000 0.469 0.000 1.028 15 A HN 0.544 nan 8.150 nan 0.000 0.498 16 E N 2.757 123.004 120.200 0.079 0.000 2.244 16 E HA 0.161 4.511 4.350 -0.001 0.000 0.260 16 E C -1.061 175.542 176.600 0.006 0.000 0.884 16 E CA -1.043 55.379 56.400 0.037 0.000 0.777 16 E CB 1.248 30.958 29.700 0.017 0.000 1.197 16 E HN 0.703 nan 8.360 nan 0.000 0.416 17 N N 1.248 119.961 118.700 0.021 0.000 2.356 17 N HA 0.002 4.741 4.740 -0.001 0.000 0.252 17 N C 1.126 176.624 175.510 -0.020 0.000 1.241 17 N CA 1.518 54.574 53.050 0.009 0.000 0.861 17 N CB 0.898 39.403 38.487 0.029 0.000 1.075 17 N HN 0.948 nan 8.380 nan 0.000 0.461 18 G N 1.102 109.877 108.800 -0.042 0.000 2.179 18 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 18 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 18 G C -0.136 174.722 174.900 -0.070 0.000 0.977 18 G CA 0.248 45.319 45.100 -0.048 0.000 0.641 18 G HN 0.567 nan 8.290 nan 0.000 0.533 19 K N 1.262 121.605 120.400 -0.094 0.000 2.244 19 K HA 0.557 4.876 4.320 -0.001 0.000 0.260 19 K C 0.690 177.195 176.600 -0.159 0.000 0.951 19 K CA 0.031 56.257 56.287 -0.102 0.000 0.826 19 K CB 1.789 34.244 32.500 -0.076 0.000 1.108 19 K HN 0.436 nan 8.250 nan 0.000 0.433 20 S N 2.532 118.147 115.700 -0.141 0.000 2.558 20 S HA 0.054 4.524 4.470 -0.001 0.000 0.287 20 S C 0.173 174.690 174.600 -0.139 0.000 1.321 20 S CA -0.176 57.925 58.200 -0.165 0.000 1.048 20 S CB 0.474 63.605 63.200 -0.114 0.000 0.844 20 S HN 0.757 nan 8.310 nan 0.000 0.512 21 N N -0.078 118.529 118.700 -0.156 0.000 3.378 21 N HA 0.512 5.252 4.740 -0.001 0.000 0.294 21 N C -2.204 173.378 175.510 0.121 0.000 1.544 21 N CA -0.686 52.411 53.050 0.079 0.000 0.872 21 N CB 0.846 39.318 38.487 -0.024 0.000 1.670 21 N HN 0.599 nan 8.380 nan 0.000 0.551 22 F N 0.826 120.949 119.950 0.289 0.000 2.556 22 F HA 0.517 5.043 4.527 -0.001 0.000 0.314 22 F C -0.284 175.505 175.800 -0.018 0.000 1.106 22 F CA -0.719 57.390 58.000 0.182 0.000 0.911 22 F CB 1.674 40.715 39.000 0.068 0.000 1.190 22 F HN 0.238 nan 8.300 nan 0.000 0.448 23 L N 5.001 126.055 121.223 -0.281 0.000 2.282 23 L HA 0.557 4.897 4.340 -0.001 0.000 0.288 23 L C -0.954 175.675 176.870 -0.402 0.000 1.033 23 L CA -0.189 54.155 54.840 -0.826 0.000 0.807 23 L CB 0.454 41.557 42.059 -1.595 0.000 1.209 23 L HN 0.464 nan 8.230 nan 0.000 0.423 24 N N 3.570 121.977 118.700 -0.488 0.000 2.335 24 N HA 0.487 5.227 4.740 -0.001 0.000 0.304 24 N C -1.513 173.775 175.510 -0.369 0.000 1.135 24 N CA -0.352 52.440 53.050 -0.430 0.000 0.817 24 N CB 1.998 39.989 38.487 -0.826 0.000 1.294 24 N HN 0.639 nan 8.380 nan 0.000 0.497 25 c N 2.732 121.298 118.600 -0.057 0.000 2.442 25 c HA 0.423 4.992 4.570 -0.001 0.000 0.335 25 c C -1.241 173.037 174.090 0.313 0.000 1.134 25 c CA -0.738 55.653 56.329 0.104 0.000 1.344 25 c CB -1.092 41.453 42.510 0.060 0.000 1.956 25 c HN 0.688 nan 8.230 nan 0.000 0.438 26 Y N 6.525 126.990 120.300 0.275 0.000 2.335 26 Y HA 0.613 5.163 4.550 -0.000 0.000 0.339 26 Y C -0.126 175.936 175.900 0.270 0.000 0.987 26 Y CA -0.565 57.730 58.100 0.324 0.000 1.140 26 Y CB 1.347 40.049 38.460 0.403 0.000 1.173 26 Y HN 0.668 nan 8.280 nan 0.000 0.486 27 V N 3.600 123.476 119.914 -0.063 0.000 2.459 27 V HA 0.928 5.048 4.120 -0.001 0.000 0.295 27 V C -0.512 175.558 176.094 -0.040 0.000 1.029 27 V CA -0.345 61.914 62.300 -0.068 0.000 0.874 27 V CB 0.816 32.569 31.823 -0.117 0.000 0.985 27 V HN 0.838 nan 8.190 nan 0.000 0.438 28 S N 1.766 117.495 115.700 0.048 0.000 2.638 28 S HA 0.852 5.322 4.470 -0.001 0.000 0.274 28 S C 0.636 175.382 174.600 0.243 0.000 1.157 28 S CA -0.025 58.251 58.200 0.126 0.000 0.826 28 S CB 1.254 64.360 63.200 -0.156 0.000 1.139 28 S HN 2.620 nan 8.310 nan 0.000 0.474 29 G N 0.313 109.197 108.800 0.140 0.000 2.153 29 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.252 29 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.252 29 G C -0.215 174.784 174.900 0.166 0.000 0.994 29 G CA 0.716 45.886 45.100 0.117 0.000 0.698 29 G HN 1.616 nan 8.290 nan 0.000 0.521 30 F N -1.057 118.946 119.950 0.089 0.000 2.450 30 F HA 0.923 5.449 4.527 -0.001 0.000 0.328 30 F C 0.123 176.110 175.800 0.311 0.000 1.068 30 F CA -2.017 56.019 58.000 0.060 0.000 1.007 30 F CB 1.403 40.259 39.000 -0.240 0.000 1.251 30 F HN 0.190 nan 8.300 nan 0.000 0.492 31 H N 0.828 120.164 119.070 0.442 0.000 3.151 31 H HA 0.284 4.840 4.556 -0.001 0.000 0.333 31 H C -3.047 172.566 175.328 0.475 0.000 1.093 31 H CA -1.379 54.942 56.048 0.455 0.000 1.342 31 H CB 2.903 32.803 29.762 0.230 0.000 1.983 31 H HN 0.497 nan 8.280 nan 0.000 0.503 32 P HA 0.013 nan 4.420 nan 0.000 0.282 32 P C 0.716 178.123 177.300 0.178 0.000 1.286 32 P CA -0.026 63.229 63.100 0.257 0.000 0.777 32 P CB 0.831 32.624 31.700 0.155 0.000 1.184 33 S N -2.382 113.130 115.700 -0.314 0.000 2.481 33 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 33 S C 0.553 175.129 174.600 -0.041 0.000 0.996 33 S CA 0.347 58.216 58.200 -0.552 0.000 0.942 33 S CB -1.110 61.306 63.200 -1.306 0.000 0.768 33 S HN 0.381 nan 8.310 nan 0.000 0.520 34 D N 1.190 121.576 120.400 -0.024 0.000 2.451 34 D HA 0.441 5.080 4.640 -0.001 0.000 0.254 34 D C -0.626 175.705 176.300 0.052 0.000 1.204 34 D CA 0.694 54.684 54.000 -0.017 0.000 0.896 34 D CB 0.175 40.939 40.800 -0.060 0.000 1.136 34 D HN 0.441 nan 8.370 nan 0.000 0.499 35 I N 1.870 122.439 120.570 -0.002 0.000 2.842 35 I HA 0.234 4.404 4.170 -0.001 0.000 0.297 35 I C -1.421 174.632 176.117 -0.107 0.000 1.380 35 I CA -0.646 60.620 61.300 -0.058 0.000 1.018 35 I CB 1.718 39.567 38.000 -0.252 0.000 1.311 35 I HN 0.238 nan 8.210 nan 0.000 0.439 36 E N 5.399 125.512 120.200 -0.146 0.000 2.176 36 E HA 0.605 4.955 4.350 -0.001 0.000 0.267 36 E C -1.555 174.871 176.600 -0.290 0.000 0.893 36 E CA -0.707 55.592 56.400 -0.168 0.000 0.761 36 E CB 2.722 32.356 29.700 -0.111 0.000 1.133 36 E HN 0.256 nan 8.360 nan 0.000 0.409 37 V N 3.479 123.117 119.914 -0.460 0.000 2.577 37 V HA 0.352 4.472 4.120 -0.001 0.000 0.303 37 V C -0.715 175.087 176.094 -0.486 0.000 1.042 37 V CA -0.866 61.042 62.300 -0.653 0.000 0.872 37 V CB 1.946 32.933 31.823 -1.393 0.000 0.998 37 V HN 0.671 nan 8.190 nan 0.000 0.423 38 D N 3.701 123.934 120.400 -0.278 0.000 2.575 38 D HA 0.628 5.268 4.640 -0.001 0.000 0.236 38 D C -0.868 175.367 176.300 -0.108 0.000 1.075 38 D CA -0.347 53.562 54.000 -0.152 0.000 0.860 38 D CB 3.038 43.781 40.800 -0.095 0.000 1.475 38 D HN 0.300 nan 8.370 nan 0.000 0.474 39 L N 1.675 122.861 121.223 -0.061 0.000 2.317 39 L HA 0.521 4.861 4.340 -0.001 0.000 0.281 39 L C -0.457 176.410 176.870 -0.006 0.000 1.024 39 L CA -0.728 54.089 54.840 -0.038 0.000 0.810 39 L CB 1.344 43.371 42.059 -0.053 0.000 1.240 39 L HN 0.116 nan 8.230 nan 0.000 0.427 40 L N 3.353 124.587 121.223 0.020 0.000 2.346 40 L HA 0.561 4.900 4.340 -0.001 0.000 0.274 40 L C -0.422 176.446 176.870 -0.003 0.000 1.007 40 L CA -0.690 54.155 54.840 0.009 0.000 0.818 40 L CB 2.088 44.143 42.059 -0.007 0.000 1.284 40 L HN 0.497 nan 8.230 nan 0.000 0.424 41 K N 3.122 123.472 120.400 -0.084 0.000 2.425 41 K HA 0.282 4.602 4.320 -0.001 0.000 0.259 41 K C -0.371 176.091 176.600 -0.231 0.000 0.978 41 K CA -0.450 55.648 56.287 -0.315 0.000 0.883 41 K CB 0.587 32.973 32.500 -0.190 0.000 1.110 41 K HN 0.655 nan 8.250 nan 0.000 0.436 42 N N 3.317 121.863 118.700 -0.257 0.000 2.721 42 N HA -0.226 4.514 4.740 -0.001 0.000 0.249 42 N C 0.554 176.017 175.510 -0.077 0.000 1.072 42 N CA 1.542 54.510 53.050 -0.136 0.000 0.710 42 N CB -1.182 37.234 38.487 -0.117 0.000 0.993 42 N HN 1.112 nan 8.380 nan 0.000 0.547 43 G N -0.640 108.121 108.800 -0.064 0.000 2.217 43 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.246 43 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.246 43 G C -0.179 174.701 174.900 -0.033 0.000 0.990 43 G CA 0.570 45.648 45.100 -0.037 0.000 0.627 43 G HN 0.642 nan 8.290 nan 0.000 0.522 44 E N 0.676 120.852 120.200 -0.040 0.000 2.197 44 E HA 0.526 4.876 4.350 -0.001 0.000 0.281 44 E C 0.626 177.214 176.600 -0.021 0.000 0.995 44 E CA -0.983 55.401 56.400 -0.028 0.000 0.808 44 E CB 0.514 30.199 29.700 -0.025 0.000 1.093 44 E HN 0.314 nan 8.360 nan 0.000 0.394 45 R N 5.173 125.664 120.500 -0.016 0.000 2.458 45 R HA 0.079 4.419 4.340 -0.001 0.000 0.303 45 R C -0.270 176.027 176.300 -0.004 0.000 1.013 45 R CA -0.110 55.983 56.100 -0.013 0.000 1.026 45 R CB 0.164 30.454 30.300 -0.016 0.000 0.948 45 R HN 0.565 nan 8.270 nan 0.000 0.417 46 I N 5.132 125.703 120.570 0.003 0.000 2.496 46 I HA -0.066 4.104 4.170 -0.001 0.000 0.285 46 I C 1.634 177.753 176.117 0.003 0.000 1.080 46 I CA 0.264 61.571 61.300 0.012 0.000 1.404 46 I CB 1.322 39.336 38.000 0.022 0.000 1.403 46 I HN 0.763 nan 8.210 nan 0.000 0.539 47 E N 5.170 125.372 120.200 0.003 0.000 2.190 47 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 47 E C 0.812 177.409 176.600 -0.005 0.000 0.978 47 E CA 0.223 56.623 56.400 0.001 0.000 0.839 47 E CB 0.178 29.878 29.700 0.000 0.000 0.787 47 E HN 0.281 nan 8.360 nan 0.000 0.473 48 K N 2.315 122.710 120.400 -0.009 0.000 2.502 48 K HA 0.212 4.532 4.320 -0.001 0.000 0.244 48 K C -1.300 175.273 176.600 -0.044 0.000 1.249 48 K CA -0.242 56.031 56.287 -0.023 0.000 1.193 48 K CB 0.291 32.781 32.500 -0.017 0.000 1.674 48 K HN 0.002 nan 8.250 nan 0.000 0.302 49 V N 2.479 122.365 119.914 -0.046 0.000 2.448 49 V HA 0.340 4.460 4.120 -0.001 0.000 0.295 49 V C 0.175 176.182 176.094 -0.145 0.000 1.025 49 V CA -0.850 61.405 62.300 -0.074 0.000 0.859 49 V CB 1.876 33.712 31.823 0.022 0.000 0.988 49 V HN 0.419 nan 8.190 nan 0.000 0.431 50 E N 2.661 122.615 120.200 -0.410 0.000 2.264 50 E HA 0.745 5.095 4.350 -0.001 0.000 0.260 50 E C -1.273 174.937 176.600 -0.650 0.000 0.961 50 E CA -0.808 55.250 56.400 -0.570 0.000 0.834 50 E CB 2.228 31.501 29.700 -0.712 0.000 1.230 50 E HN 0.976 nan 8.360 nan 0.000 0.412 51 H N -2.515 116.280 119.070 -0.459 0.000 3.016 51 H HA 0.410 4.966 4.556 -0.001 0.000 0.362 51 H C -0.870 174.401 175.328 -0.094 0.000 1.233 51 H CA -1.064 54.727 56.048 -0.428 0.000 1.124 51 H CB 0.690 29.788 29.762 -1.107 0.000 1.850 51 H HN 0.412 nan 8.280 nan 0.000 0.549 52 S N 0.630 116.454 115.700 0.206 0.000 2.608 52 S HA 0.126 4.596 4.470 -0.001 0.000 0.261 52 S C -0.304 174.411 174.600 0.191 0.000 1.314 52 S CA -0.700 57.611 58.200 0.185 0.000 0.992 52 S CB 0.392 63.712 63.200 0.200 0.000 0.935 52 S HN 0.671 nan 8.310 nan 0.000 0.564 53 D N 1.433 121.897 120.400 0.107 0.000 2.350 53 D HA 0.112 4.752 4.640 -0.001 0.000 0.249 53 D C 0.266 176.594 176.300 0.046 0.000 1.119 53 D CA -0.388 53.661 54.000 0.082 0.000 0.886 53 D CB 0.488 41.310 40.800 0.037 0.000 1.195 53 D HN 0.441 nan 8.370 nan 0.000 0.437 54 L N 2.186 123.434 121.223 0.042 0.000 2.601 54 L HA -0.014 4.325 4.340 -0.001 0.000 0.277 54 L C 0.113 176.959 176.870 -0.041 0.000 1.219 54 L CA 1.276 56.117 54.840 0.002 0.000 0.915 54 L CB 0.063 42.125 42.059 0.005 0.000 1.160 54 L HN 0.332 nan 8.230 nan 0.000 0.494 55 S N 4.621 120.195 115.700 -0.210 0.000 2.720 55 S HA 0.890 5.360 4.470 -0.001 0.000 0.287 55 S C -1.011 173.323 174.600 -0.444 0.000 1.168 55 S CA -0.523 57.425 58.200 -0.419 0.000 0.832 55 S CB 1.551 64.397 63.200 -0.590 0.000 1.166 55 S HN 0.533 nan 8.310 nan 0.000 0.493 56 F N -0.701 119.042 119.950 -0.345 0.000 2.662 56 F HA 0.819 5.346 4.527 -0.000 0.000 0.312 56 F C -0.282 175.560 175.800 0.071 0.000 1.113 56 F CA -0.950 56.923 58.000 -0.211 0.000 0.951 56 F CB 0.783 39.563 39.000 -0.367 0.000 1.344 56 F HN 0.384 nan 8.300 nan 0.000 0.462 57 S N 0.408 116.325 115.700 0.362 0.000 2.686 57 S HA 0.273 4.743 4.470 -0.001 0.000 0.270 57 S C 1.010 175.624 174.600 0.024 0.000 1.194 57 S CA -0.721 57.593 58.200 0.190 0.000 0.990 57 S CB 1.371 64.646 63.200 0.124 0.000 1.029 57 S HN 0.805 nan 8.310 nan 0.000 0.560 58 K N 0.936 121.278 120.400 -0.096 0.000 2.152 58 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 58 K C 0.929 177.257 176.600 -0.453 0.000 1.048 58 K CA 1.736 57.863 56.287 -0.268 0.000 0.933 58 K CB -0.185 32.206 32.500 -0.183 0.000 0.721 58 K HN 0.674 nan 8.250 nan 0.000 0.447 59 D N -1.876 118.371 120.400 -0.254 0.000 2.319 59 D HA -0.120 4.519 4.640 -0.001 0.000 0.230 59 D C -0.273 175.971 176.300 -0.093 0.000 1.094 59 D CA 0.071 53.952 54.000 -0.199 0.000 0.856 59 D CB -0.558 40.213 40.800 -0.048 0.000 0.915 59 D HN 0.467 nan 8.370 nan 0.000 0.517 60 W N -0.032 121.222 121.300 -0.077 0.000 1.828 60 W HA -0.289 4.371 4.660 -0.000 0.000 0.253 60 W C 0.346 176.632 176.519 -0.387 0.000 1.019 60 W CA 0.451 57.616 57.345 -0.301 0.000 0.447 60 W CB -2.445 26.815 29.460 -0.334 0.000 2.033 60 W HN 0.198 nan 8.180 nan 0.000 1.268 61 S N 0.769 116.452 115.700 -0.028 0.000 2.564 61 S HA 0.565 5.035 4.470 -0.001 0.000 0.278 61 S C -0.170 174.273 174.600 -0.262 0.000 1.333 61 S CA -0.624 57.512 58.200 -0.106 0.000 1.048 61 S CB 0.764 63.973 63.200 0.014 0.000 0.900 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.805 121.532 119.950 -0.372 0.000 2.380 62 F HA 0.543 5.070 4.527 -0.001 0.000 0.325 62 F C 0.275 175.732 175.800 -0.571 0.000 1.136 62 F CA -0.526 57.118 58.000 -0.594 0.000 1.171 62 F CB 0.654 39.031 39.000 -1.037 0.000 1.230 62 F HN 0.760 nan 8.300 nan 0.000 0.554 63 Y N -0.351 119.934 120.300 -0.025 0.000 2.544 63 Y HA 0.828 5.378 4.550 -0.000 0.000 0.342 63 Y C -2.052 173.982 175.900 0.223 0.000 1.062 63 Y CA -1.878 56.269 58.100 0.079 0.000 1.023 63 Y CB 1.081 39.559 38.460 0.030 0.000 1.308 63 Y HN 0.482 nan 8.280 nan 0.000 0.457 64 L N 3.628 125.112 121.223 0.434 0.000 2.466 64 L HA 0.562 4.902 4.340 -0.001 0.000 0.258 64 L C -1.744 175.402 176.870 0.460 0.000 0.973 64 L CA -1.105 53.960 54.840 0.375 0.000 0.826 64 L CB 2.661 44.901 42.059 0.302 0.000 1.372 64 L HN 0.745 nan 8.230 nan 0.000 0.409 65 L N 1.867 123.344 121.223 0.423 0.000 2.325 65 L HA 0.564 4.903 4.340 -0.001 0.000 0.281 65 L C -1.468 175.609 176.870 0.345 0.000 1.004 65 L CA 0.009 55.136 54.840 0.479 0.000 0.823 65 L CB 1.092 43.390 42.059 0.398 0.000 1.236 65 L HN 0.270 nan 8.230 nan 0.000 0.415 66 Y N 5.375 125.853 120.300 0.297 0.000 2.387 66 Y HA 0.654 5.204 4.550 -0.001 0.000 0.336 66 Y C -0.604 175.421 175.900 0.207 0.000 1.067 66 Y CA -0.109 58.108 58.100 0.194 0.000 1.114 66 Y CB 1.549 40.054 38.460 0.074 0.000 1.208 66 Y HN 0.606 nan 8.280 nan 0.000 0.458 67 Y N -0.983 119.398 120.300 0.134 0.000 2.624 67 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 67 Y C -1.048 174.917 175.900 0.109 0.000 1.155 67 Y CA -1.306 56.840 58.100 0.076 0.000 1.046 67 Y CB 1.739 40.240 38.460 0.068 0.000 1.316 67 Y HN 0.532 nan 8.280 nan 0.000 0.457 68 T N 0.631 115.306 114.554 0.203 0.000 2.885 68 T HA 0.339 4.689 4.350 -0.001 0.000 0.322 68 T C -1.651 173.032 174.700 -0.028 0.000 1.387 68 T CA -0.721 61.423 62.100 0.073 0.000 1.041 68 T CB 1.487 70.323 68.868 -0.053 0.000 1.287 68 T HN 0.802 nan 8.240 nan 0.000 0.491 69 E N 2.059 122.123 120.200 -0.226 0.000 2.373 69 E HA 0.533 4.883 4.350 -0.001 0.000 0.267 69 E C -0.679 175.849 176.600 -0.120 0.000 1.032 69 E CA -0.179 55.905 56.400 -0.528 0.000 0.889 69 E CB 0.560 29.953 29.700 -0.512 0.000 0.984 69 E HN 0.439 nan 8.360 nan 0.000 0.425 70 F N -1.212 118.505 119.950 -0.388 0.000 2.719 70 F HA 0.440 4.967 4.527 -0.001 0.000 0.309 70 F C -1.423 174.243 175.800 -0.223 0.000 1.138 70 F CA -1.135 56.699 58.000 -0.277 0.000 0.943 70 F CB 1.196 39.960 39.000 -0.393 0.000 1.304 70 F HN 0.110 nan 8.300 nan 0.000 0.445 71 T N 4.632 118.919 114.554 -0.445 0.000 2.912 71 T HA 0.444 4.794 4.350 -0.001 0.000 0.326 71 T C -2.803 171.613 174.700 -0.473 0.000 1.080 71 T CA -1.097 60.707 62.100 -0.493 0.000 1.000 71 T CB 1.159 69.904 68.868 -0.204 0.000 1.008 71 T HN 0.508 nan 8.240 nan 0.000 0.473 72 P HA 0.250 nan 4.420 nan 0.000 0.269 72 P C -0.444 176.869 177.300 0.022 0.000 1.209 72 P CA -0.075 62.898 63.100 -0.211 0.000 0.776 72 P CB 0.783 32.420 31.700 -0.104 0.000 0.876 73 T N 0.683 115.342 114.554 0.174 0.000 2.916 73 T HA 0.131 4.481 4.350 -0.001 0.000 0.292 73 T C 1.153 175.945 174.700 0.153 0.000 1.064 73 T CA -0.410 61.767 62.100 0.128 0.000 1.011 73 T CB 1.898 70.837 68.868 0.119 0.000 1.152 73 T HN 0.490 nan 8.240 nan 0.000 0.510 74 E N 0.911 121.169 120.200 0.098 0.000 2.150 74 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 74 E C 1.752 178.406 176.600 0.088 0.000 0.985 74 E CA 1.270 57.719 56.400 0.083 0.000 0.814 74 E CB 0.091 29.821 29.700 0.050 0.000 0.752 74 E HN 0.572 nan 8.360 nan 0.000 0.466 75 K N -0.244 120.207 120.400 0.086 0.000 2.276 75 K HA 0.053 4.373 4.320 -0.001 0.000 0.198 75 K C 0.031 176.680 176.600 0.082 0.000 1.052 75 K CA 0.061 56.390 56.287 0.070 0.000 0.984 75 K CB 0.152 32.679 32.500 0.044 0.000 0.836 75 K HN -0.095 nan 8.250 nan 0.000 0.490 76 D N 3.697 124.166 120.400 0.115 0.000 2.455 76 D HA -0.011 4.629 4.640 -0.001 0.000 0.241 76 D C -0.299 176.074 176.300 0.122 0.000 1.138 76 D CA 0.498 54.540 54.000 0.070 0.000 0.877 76 D CB 0.988 41.854 40.800 0.109 0.000 1.187 76 D HN 0.397 nan 8.370 nan 0.000 0.451 77 E N 1.556 121.732 120.200 -0.041 0.000 2.212 77 E HA 0.491 4.840 4.350 -0.001 0.000 0.268 77 E C -1.065 175.459 176.600 -0.128 0.000 0.902 77 E CA -0.817 55.633 56.400 0.082 0.000 0.779 77 E CB 1.374 31.118 29.700 0.072 0.000 1.172 77 E HN 0.295 nan 8.360 nan 0.000 0.409 78 Y N 0.415 120.880 120.300 0.276 0.000 2.598 78 Y HA 0.769 5.319 4.550 -0.000 0.000 0.340 78 Y C 0.003 175.996 175.900 0.156 0.000 1.038 78 Y CA -0.648 57.542 58.100 0.150 0.000 1.100 78 Y CB 2.562 41.027 38.460 0.008 0.000 1.281 78 Y HN 0.871 nan 8.280 nan 0.000 0.488 79 A N 0.034 122.984 122.820 0.216 0.000 2.586 79 A HA 0.644 4.963 4.320 -0.001 0.000 0.290 79 A C -1.982 175.643 177.584 0.069 0.000 1.086 79 A CA -0.744 51.381 52.037 0.147 0.000 0.665 79 A CB 0.993 20.053 19.000 0.101 0.000 1.279 79 A HN 0.846 nan 8.150 nan 0.000 0.423 80 c N 0.540 119.169 118.600 0.049 0.000 2.455 80 c HA 0.870 5.439 4.570 -0.001 0.000 0.320 80 c C -0.115 173.962 174.090 -0.022 0.000 1.226 80 c CA -0.446 55.880 56.329 -0.005 0.000 1.569 80 c CB 0.732 43.242 42.510 -0.001 0.000 2.200 80 c HN 0.930 nan 8.230 nan 0.000 0.491 81 R N 4.539 125.003 120.500 -0.061 0.000 2.437 81 R HA 0.791 5.131 4.340 -0.001 0.000 0.310 81 R C -1.725 174.508 176.300 -0.112 0.000 0.955 81 R CA -0.326 55.735 56.100 -0.065 0.000 0.851 81 R CB 1.445 31.712 30.300 -0.055 0.000 1.161 81 R HN 0.666 nan 8.270 nan 0.000 0.446 82 V N 3.873 123.727 119.914 -0.101 0.000 2.656 82 V HA 0.445 4.565 4.120 -0.001 0.000 0.307 82 V C -0.771 175.267 176.094 -0.094 0.000 1.051 82 V CA -0.961 61.257 62.300 -0.138 0.000 0.893 82 V CB 1.984 33.713 31.823 -0.156 0.000 0.999 82 V HN 0.782 nan 8.190 nan 0.000 0.426 83 N N 1.976 120.618 118.700 -0.095 0.000 2.225 83 N HA 0.569 5.309 4.740 -0.001 0.000 0.298 83 N C -1.296 174.217 175.510 0.005 0.000 1.076 83 N CA -0.469 52.555 53.050 -0.042 0.000 0.792 83 N CB 1.760 40.218 38.487 -0.048 0.000 1.498 83 N HN 0.918 nan 8.380 nan 0.000 0.474 84 H N 1.305 120.320 119.070 -0.092 0.000 3.014 84 H HA 0.172 4.727 4.556 -0.000 0.000 0.337 84 H C 0.522 175.833 175.328 -0.029 0.000 1.320 84 H CA -0.353 55.648 56.048 -0.078 0.000 1.128 84 H CB 1.302 31.001 29.762 -0.105 0.000 1.862 84 H HN 0.284 nan 8.280 nan 0.000 0.536 85 V N 0.730 120.360 119.914 -0.473 0.000 2.688 85 V HA -0.177 3.943 4.120 -0.001 0.000 0.256 85 V C 1.841 177.912 176.094 -0.039 0.000 1.084 85 V CA 2.380 64.545 62.300 -0.225 0.000 1.103 85 V CB -1.579 30.094 31.823 -0.250 0.000 0.688 85 V HN 0.781 nan 8.190 nan 0.000 0.480 86 T N -1.761 112.870 114.554 0.128 0.000 3.113 86 T HA 0.285 4.635 4.350 -0.001 0.000 0.256 86 T C 0.512 175.280 174.700 0.113 0.000 1.131 86 T CA 0.203 62.408 62.100 0.175 0.000 1.074 86 T CB -0.557 68.483 68.868 0.286 0.000 0.944 86 T HN 0.480 nan 8.240 nan 0.000 0.516 87 L N 2.386 123.664 121.223 0.092 0.000 2.305 87 L HA 0.417 4.756 4.340 -0.001 0.000 0.284 87 L C 1.440 178.324 176.870 0.024 0.000 1.013 87 L CA -0.736 54.135 54.840 0.051 0.000 0.819 87 L CB 1.786 43.872 42.059 0.045 0.000 1.227 87 L HN 0.152 nan 8.230 nan 0.000 0.417 88 S N 1.402 117.114 115.700 0.019 0.000 2.481 88 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 88 S C 0.498 175.100 174.600 0.003 0.000 0.996 88 S CA 0.376 58.581 58.200 0.009 0.000 0.942 88 S CB 0.103 63.309 63.200 0.010 0.000 0.768 88 S HN 0.734 nan 8.310 nan 0.000 0.520 89 Q N 0.562 120.364 119.800 0.004 0.000 2.377 89 Q HA 0.476 4.816 4.340 -0.001 0.000 0.279 89 Q C -3.192 172.806 176.000 -0.004 0.000 1.049 89 Q CA -2.424 53.378 55.803 -0.001 0.000 0.825 89 Q CB 1.911 30.649 28.738 0.000 0.000 1.401 89 Q HN 0.039 nan 8.270 nan 0.000 0.404 90 P HA -0.012 nan 4.420 nan 0.000 0.265 90 P C -1.513 175.779 177.300 -0.014 0.000 1.193 90 P CA 0.255 63.344 63.100 -0.019 0.000 0.765 90 P CB 0.388 32.073 31.700 -0.025 0.000 0.823 91 K N 3.856 124.245 120.400 -0.019 0.000 2.240 91 K HA 0.425 4.745 4.320 -0.001 0.000 0.271 91 K C -0.804 175.789 176.600 -0.012 0.000 1.018 91 K CA -0.432 55.849 56.287 -0.010 0.000 0.874 91 K CB 0.314 32.808 32.500 -0.010 0.000 1.098 91 K HN 0.395 nan 8.250 nan 0.000 0.458 92 I N 4.700 125.271 120.570 0.002 0.000 2.378 92 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 92 I C -0.797 175.338 176.117 0.029 0.000 0.992 92 I CA -1.144 60.162 61.300 0.010 0.000 1.154 92 I CB 1.911 39.917 38.000 0.011 0.000 1.315 92 I HN 0.319 nan 8.210 nan 0.000 0.448 93 V N 7.433 127.374 119.914 0.045 0.000 2.444 93 V HA 0.404 4.524 4.120 -0.001 0.000 0.294 93 V C -0.312 175.846 176.094 0.108 0.000 1.022 93 V CA -0.562 61.781 62.300 0.072 0.000 0.850 93 V CB 1.644 33.516 31.823 0.082 0.000 0.992 93 V HN 0.662 nan 8.190 nan 0.000 0.426 94 K N 5.381 125.849 120.400 0.114 0.000 2.218 94 K HA 0.220 4.539 4.320 -0.001 0.000 0.276 94 K C -0.722 176.021 176.600 0.238 0.000 1.022 94 K CA -0.340 56.042 56.287 0.159 0.000 0.946 94 K CB 1.039 33.606 32.500 0.112 0.000 1.000 94 K HN 0.737 nan 8.250 nan 0.000 0.468 95 W N 4.034 125.395 121.300 0.102 0.000 2.304 95 W HA 0.044 4.703 4.660 -0.001 0.000 0.313 95 W C -0.532 176.060 176.519 0.122 0.000 1.323 95 W CA -0.058 57.359 57.345 0.119 0.000 1.223 95 W CB 0.437 29.982 29.460 0.142 0.000 1.237 95 W HN 0.442 nan 8.180 nan 0.000 0.535 96 D N 6.027 126.245 120.400 -0.304 0.000 2.471 96 D HA 0.133 4.773 4.640 -0.001 0.000 0.245 96 D C 1.307 177.192 176.300 -0.691 0.000 1.116 96 D CA -0.559 53.191 54.000 -0.416 0.000 0.853 96 D CB 1.108 41.821 40.800 -0.144 0.000 1.123 96 D HN 0.685 nan 8.370 nan 0.000 0.540 97 R N 2.171 122.073 120.500 -0.997 0.000 2.397 97 R HA -0.059 4.281 4.340 -0.001 0.000 0.213 97 R C -0.343 175.836 176.300 -0.202 0.000 1.102 97 R CA 0.952 56.635 56.100 -0.694 0.000 1.040 97 R CB 0.032 29.976 30.300 -0.593 0.000 0.844 97 R HN 0.174 nan 8.270 nan 0.000 0.478 98 D N 0.062 120.358 120.400 -0.175 0.000 2.368 98 D HA 0.212 4.852 4.640 -0.001 0.000 0.218 98 D C 0.368 176.654 176.300 -0.022 0.000 1.112 98 D CA 0.312 54.272 54.000 -0.066 0.000 0.834 98 D CB 0.380 41.140 40.800 -0.067 0.000 0.953 98 D HN 0.286 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.601 119.600 0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.625 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411