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 2gj6_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 55.279 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 I N 2.824 123.349 120.570 -0.075 0.000 2.441 1 I HA 0.356 4.526 4.170 -0.001 0.000 0.287 1 I C -0.242 175.896 176.117 0.035 0.000 1.049 1 I CA 0.374 61.634 61.300 -0.067 0.000 1.381 1 I CB 1.085 38.968 38.000 -0.195 0.000 1.409 1 I HN 0.789 nan 8.210 nan 0.000 0.523 2 Q N 6.606 126.457 119.800 0.085 0.000 2.333 2 Q HA 0.597 4.937 4.340 -0.001 0.000 0.267 2 Q C -0.894 175.221 176.000 0.191 0.000 1.012 2 Q CA -0.796 55.116 55.803 0.181 0.000 0.824 2 Q CB 2.696 31.523 28.738 0.148 0.000 1.290 2 Q HN 0.500 nan 8.270 nan 0.000 0.449 3 R N 0.705 121.374 120.500 0.281 0.000 2.628 3 R HA 0.436 4.776 4.340 -0.001 0.000 0.288 3 R C -0.797 175.606 176.300 0.171 0.000 0.980 3 R CA -0.685 55.536 56.100 0.202 0.000 0.891 3 R CB 1.790 32.197 30.300 0.180 0.000 1.188 3 R HN 0.522 nan 8.270 nan 0.000 0.450 4 T N 1.864 116.474 114.554 0.093 0.000 2.913 4 T HA 0.249 4.599 4.350 -0.001 0.000 0.297 4 T C -1.980 172.701 174.700 -0.032 0.000 1.029 4 T CA -1.447 60.651 62.100 -0.003 0.000 1.104 4 T CB 0.668 69.550 68.868 0.024 0.000 0.964 4 T HN 0.337 nan 8.240 nan 0.000 0.532 5 P HA 0.302 nan 4.420 nan 0.000 0.275 5 P C -0.764 176.526 177.300 -0.017 0.000 1.228 5 P CA -0.687 62.381 63.100 -0.053 0.000 0.786 5 P CB 0.819 32.351 31.700 -0.279 0.000 0.927 6 K N 2.028 122.444 120.400 0.026 0.000 2.098 6 K HA 0.627 4.946 4.320 -0.001 0.000 0.261 6 K C -0.136 176.473 176.600 0.014 0.000 0.987 6 K CA -0.542 55.761 56.287 0.027 0.000 0.916 6 K CB 0.806 33.334 32.500 0.047 0.000 1.039 6 K HN 0.396 nan 8.250 nan 0.000 0.455 7 I N 1.872 122.467 120.570 0.043 0.000 2.534 7 I HA 0.181 4.351 4.170 -0.001 0.000 0.288 7 I C -0.891 175.310 176.117 0.141 0.000 1.077 7 I CA -0.588 60.751 61.300 0.065 0.000 1.051 7 I CB 1.993 40.011 38.000 0.031 0.000 1.234 7 I HN 0.384 nan 8.210 nan 0.000 0.425 8 Q N 5.379 125.326 119.800 0.245 0.000 2.330 8 Q HA 0.634 4.973 4.340 -0.001 0.000 0.269 8 Q C -1.315 174.951 176.000 0.444 0.000 1.022 8 Q CA -0.872 55.130 55.803 0.331 0.000 0.796 8 Q CB 3.429 32.368 28.738 0.336 0.000 1.271 8 Q HN 0.394 nan 8.270 nan 0.000 0.450 9 V N 3.999 124.146 119.914 0.389 0.000 2.417 9 V HA 0.608 4.727 4.120 -0.001 0.000 0.291 9 V C -0.874 175.529 176.094 0.514 0.000 1.024 9 V CA -0.607 61.887 62.300 0.325 0.000 0.861 9 V CB 0.143 32.119 31.823 0.255 0.000 0.985 9 V HN 0.762 nan 8.190 nan 0.000 0.436 10 Y N 1.702 122.104 120.300 0.171 0.000 2.779 10 Y HA 0.779 5.328 4.550 -0.001 0.000 0.340 10 Y C -0.449 175.463 175.900 0.020 0.000 1.252 10 Y CA -1.205 57.050 58.100 0.258 0.000 1.072 10 Y CB 1.028 39.606 38.460 0.197 0.000 1.343 10 Y HN 0.560 nan 8.280 nan 0.000 0.450 11 S N 0.515 116.351 115.700 0.226 0.000 2.568 11 S HA 0.486 4.956 4.470 -0.001 0.000 0.302 11 S C 0.564 175.245 174.600 0.135 0.000 1.082 11 S CA -0.569 57.665 58.200 0.057 0.000 1.009 11 S CB 2.371 65.716 63.200 0.242 0.000 1.069 11 S HN 1.064 nan 8.310 nan 0.000 0.500 12 R N 0.618 121.122 120.500 0.006 0.000 2.073 12 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 12 R C 0.108 176.267 176.300 -0.234 0.000 1.134 12 R CA 1.201 57.204 56.100 -0.162 0.000 0.952 12 R CB -0.223 29.877 30.300 -0.333 0.000 0.850 12 R HN 0.783 nan 8.270 nan 0.000 0.433 13 H N -0.385 118.781 119.070 0.161 0.000 2.651 13 H HA 0.360 4.916 4.556 -0.001 0.000 0.353 13 H C -2.300 173.123 175.328 0.157 0.000 1.178 13 H CA -2.824 53.302 56.048 0.131 0.000 1.224 13 H CB 1.124 30.950 29.762 0.106 0.000 1.702 13 H HN 0.067 nan 8.280 nan 0.000 0.550 14 P HA 0.081 nan 4.420 nan 0.000 0.268 14 P C -0.617 176.807 177.300 0.207 0.000 1.204 14 P CA -0.150 63.076 63.100 0.209 0.000 0.768 14 P CB 0.350 32.136 31.700 0.142 0.000 0.842 15 A N 3.429 126.398 122.820 0.248 0.000 2.450 15 A HA 0.260 4.580 4.320 -0.001 0.000 0.255 15 A C 0.093 177.764 177.584 0.145 0.000 1.096 15 A CA 0.094 52.288 52.037 0.263 0.000 0.778 15 A CB -0.122 19.160 19.000 0.470 0.000 1.031 15 A HN 0.558 nan 8.150 nan 0.000 0.494 16 E N 1.986 122.236 120.200 0.083 0.000 2.278 16 E HA 0.164 4.514 4.350 -0.001 0.000 0.272 16 E C -1.173 175.434 176.600 0.010 0.000 0.890 16 E CA -0.996 55.429 56.400 0.042 0.000 0.770 16 E CB 1.404 31.116 29.700 0.020 0.000 1.212 16 E HN 0.744 nan 8.360 nan 0.000 0.415 17 N N 1.038 119.752 118.700 0.024 0.000 2.454 17 N HA 0.100 4.840 4.740 -0.001 0.000 0.260 17 N C 1.017 176.518 175.510 -0.016 0.000 1.218 17 N CA 1.184 54.240 53.050 0.011 0.000 0.904 17 N CB 1.059 39.568 38.487 0.035 0.000 1.065 17 N HN 0.920 nan 8.380 nan 0.000 0.462 18 G N 0.764 109.541 108.800 -0.039 0.000 2.179 18 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 18 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 18 G C 0.030 174.891 174.900 -0.065 0.000 0.977 18 G CA 0.099 45.172 45.100 -0.044 0.000 0.641 18 G HN 0.505 nan 8.290 nan 0.000 0.533 19 K N 0.877 121.224 120.400 -0.088 0.000 2.244 19 K HA 0.528 4.848 4.320 -0.001 0.000 0.260 19 K C -0.011 176.498 176.600 -0.152 0.000 0.951 19 K CA -0.365 55.866 56.287 -0.092 0.000 0.826 19 K CB 1.709 34.173 32.500 -0.060 0.000 1.108 19 K HN 0.126 nan 8.250 nan 0.000 0.433 20 S N 2.616 118.237 115.700 -0.132 0.000 2.549 20 S HA 0.117 4.587 4.470 -0.001 0.000 0.283 20 S C -0.081 174.439 174.600 -0.133 0.000 1.320 20 S CA 0.002 58.099 58.200 -0.171 0.000 1.058 20 S CB 0.100 63.224 63.200 -0.127 0.000 0.882 20 S HN 0.624 nan 8.310 nan 0.000 0.498 21 N N 1.861 120.437 118.700 -0.205 0.000 3.316 21 N HA 0.523 5.263 4.740 -0.001 0.000 0.300 21 N C -2.057 173.459 175.510 0.010 0.000 1.567 21 N CA -0.604 52.455 53.050 0.015 0.000 0.821 21 N CB 0.832 39.278 38.487 -0.069 0.000 1.748 21 N HN 0.486 nan 8.380 nan 0.000 0.603 22 F N 0.762 120.836 119.950 0.206 0.000 2.529 22 F HA 0.502 5.029 4.527 -0.001 0.000 0.320 22 F C -0.137 175.600 175.800 -0.105 0.000 1.118 22 F CA -0.760 57.303 58.000 0.106 0.000 0.915 22 F CB 1.611 40.603 39.000 -0.014 0.000 1.161 22 F HN 0.207 nan 8.300 nan 0.000 0.445 23 L N 4.537 125.543 121.223 -0.362 0.000 2.275 23 L HA 0.536 4.876 4.340 -0.001 0.000 0.288 23 L C -0.913 175.683 176.870 -0.455 0.000 1.046 23 L CA -0.178 54.132 54.840 -0.885 0.000 0.805 23 L CB 0.444 41.501 42.059 -1.671 0.000 1.193 23 L HN 0.459 nan 8.230 nan 0.000 0.426 24 N N 3.433 121.803 118.700 -0.548 0.000 2.321 24 N HA 0.422 5.162 4.740 -0.001 0.000 0.299 24 N C -1.480 173.820 175.510 -0.350 0.000 1.048 24 N CA -0.317 52.444 53.050 -0.482 0.000 0.836 24 N CB 1.860 39.726 38.487 -1.034 0.000 1.269 24 N HN 0.619 nan 8.380 nan 0.000 0.486 25 c N 3.641 122.214 118.600 -0.044 0.000 2.344 25 c HA 0.427 4.997 4.570 -0.001 0.000 0.326 25 c C -1.086 173.184 174.090 0.300 0.000 1.201 25 c CA -0.728 55.662 56.329 0.101 0.000 1.410 25 c CB -1.280 41.264 42.510 0.057 0.000 2.070 25 c HN 0.657 nan 8.230 nan 0.000 0.445 26 Y N 6.822 127.265 120.300 0.238 0.000 2.385 26 Y HA 0.572 5.121 4.550 -0.000 0.000 0.341 26 Y C -0.064 175.986 175.900 0.249 0.000 0.965 26 Y CA -0.681 57.597 58.100 0.296 0.000 1.180 26 Y CB 1.155 39.843 38.460 0.380 0.000 1.139 26 Y HN 0.655 nan 8.280 nan 0.000 0.502 27 V N 3.562 123.460 119.914 -0.026 0.000 2.483 27 V HA 0.947 5.067 4.120 -0.001 0.000 0.295 27 V C -0.494 175.549 176.094 -0.085 0.000 1.035 27 V CA -0.274 61.974 62.300 -0.087 0.000 0.896 27 V CB 0.931 32.679 31.823 -0.125 0.000 0.986 27 V HN 0.841 nan 8.190 nan 0.000 0.447 28 S N 1.609 117.305 115.700 -0.006 0.000 2.596 28 S HA 0.818 5.288 4.470 -0.001 0.000 0.270 28 S C 0.425 175.150 174.600 0.208 0.000 1.155 28 S CA 0.014 58.263 58.200 0.082 0.000 0.827 28 S CB 1.220 64.254 63.200 -0.277 0.000 1.130 28 S HN 2.679 nan 8.310 nan 0.000 0.467 29 G N 0.536 109.438 108.800 0.171 0.000 2.160 29 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.244 29 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.244 29 G C -0.331 174.674 174.900 0.174 0.000 1.022 29 G CA 0.410 45.588 45.100 0.129 0.000 0.741 29 G HN 1.777 nan 8.290 nan 0.000 0.508 30 F N -0.734 119.278 119.950 0.102 0.000 2.507 30 F HA 0.923 5.450 4.527 -0.000 0.000 0.327 30 F C -0.093 175.896 175.800 0.316 0.000 1.068 30 F CA -2.033 56.017 58.000 0.083 0.000 0.965 30 F CB 1.608 40.518 39.000 -0.151 0.000 1.192 30 F HN 0.173 nan 8.300 nan 0.000 0.476 31 H N 1.617 120.940 119.070 0.420 0.000 3.087 31 H HA 0.347 4.903 4.556 -0.001 0.000 0.348 31 H C -3.009 172.612 175.328 0.489 0.000 1.092 31 H CA -1.495 54.812 56.048 0.431 0.000 1.285 31 H CB 3.204 33.076 29.762 0.184 0.000 1.875 31 H HN 0.483 nan 8.280 nan 0.000 0.512 32 P HA 0.040 nan 4.420 nan 0.000 0.286 32 P C 0.667 178.117 177.300 0.249 0.000 1.293 32 P CA -0.142 63.102 63.100 0.240 0.000 0.770 32 P CB 0.893 32.687 31.700 0.158 0.000 1.206 33 S N -2.580 113.042 115.700 -0.129 0.000 2.496 33 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 33 S C 0.697 175.337 174.600 0.066 0.000 0.996 33 S CA 0.268 58.281 58.200 -0.311 0.000 0.927 33 S CB -1.007 61.512 63.200 -1.135 0.000 0.774 33 S HN 0.384 nan 8.310 nan 0.000 0.524 34 D N 1.585 121.993 120.400 0.013 0.000 2.402 34 D HA 0.292 4.931 4.640 -0.001 0.000 0.268 34 D C -0.696 175.620 176.300 0.027 0.000 1.294 34 D CA 0.417 54.412 54.000 -0.009 0.000 0.945 34 D CB -0.196 40.568 40.800 -0.059 0.000 1.112 34 D HN 0.486 nan 8.370 nan 0.000 0.517 35 I N 2.395 122.965 120.570 0.000 0.000 2.722 35 I HA 0.269 4.438 4.170 -0.001 0.000 0.295 35 I C -1.028 175.020 176.117 -0.115 0.000 1.161 35 I CA -0.812 60.447 61.300 -0.069 0.000 1.032 35 I CB 1.886 39.722 38.000 -0.274 0.000 1.244 35 I HN 0.166 nan 8.210 nan 0.000 0.421 36 E N 6.146 126.263 120.200 -0.139 0.000 2.133 36 E HA 0.578 4.928 4.350 -0.001 0.000 0.274 36 E C -1.762 174.684 176.600 -0.257 0.000 0.930 36 E CA -0.605 55.699 56.400 -0.161 0.000 0.770 36 E CB 1.739 31.373 29.700 -0.111 0.000 1.104 36 E HN 0.398 nan 8.360 nan 0.000 0.403 37 V N 5.082 124.755 119.914 -0.401 0.000 2.531 37 V HA 0.394 4.514 4.120 -0.001 0.000 0.301 37 V C -0.655 175.152 176.094 -0.478 0.000 1.034 37 V CA -0.839 61.106 62.300 -0.592 0.000 0.865 37 V CB 1.973 33.052 31.823 -1.241 0.000 0.995 37 V HN 0.700 nan 8.190 nan 0.000 0.424 38 D N 4.116 124.343 120.400 -0.289 0.000 2.738 38 D HA 0.509 5.149 4.640 -0.001 0.000 0.237 38 D C -0.924 175.307 176.300 -0.115 0.000 1.123 38 D CA -0.434 53.468 54.000 -0.165 0.000 0.856 38 D CB 3.164 43.905 40.800 -0.098 0.000 1.552 38 D HN 0.285 nan 8.370 nan 0.000 0.480 39 L N 1.846 123.031 121.223 -0.063 0.000 2.292 39 L HA 0.442 4.782 4.340 -0.001 0.000 0.284 39 L C -0.252 176.617 176.870 -0.002 0.000 1.065 39 L CA -0.576 54.245 54.840 -0.032 0.000 0.806 39 L CB 0.934 42.972 42.059 -0.034 0.000 1.175 39 L HN 0.151 nan 8.230 nan 0.000 0.431 40 L N 4.121 125.356 121.223 0.021 0.000 2.329 40 L HA 0.518 4.858 4.340 -0.001 0.000 0.279 40 L C -0.258 176.628 176.870 0.025 0.000 1.014 40 L CA -0.587 54.263 54.840 0.017 0.000 0.814 40 L CB 1.957 44.016 42.059 -0.000 0.000 1.257 40 L HN 0.505 nan 8.230 nan 0.000 0.424 41 K N 3.485 123.866 120.400 -0.032 0.000 2.450 41 K HA 0.273 4.593 4.320 -0.001 0.000 0.257 41 K C -0.385 176.113 176.600 -0.169 0.000 0.953 41 K CA -0.491 55.677 56.287 -0.198 0.000 0.844 41 K CB 0.684 33.125 32.500 -0.099 0.000 1.103 41 K HN 0.622 nan 8.250 nan 0.000 0.429 42 N N 3.347 121.921 118.700 -0.210 0.000 2.716 42 N HA -0.239 4.501 4.740 -0.001 0.000 0.250 42 N C 0.609 176.081 175.510 -0.063 0.000 1.033 42 N CA 1.552 54.532 53.050 -0.117 0.000 0.727 42 N CB -1.188 37.239 38.487 -0.101 0.000 0.950 42 N HN 1.119 nan 8.380 nan 0.000 0.541 43 G N -1.091 107.678 108.800 -0.051 0.000 2.336 43 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.233 43 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.233 43 G C -0.184 174.700 174.900 -0.026 0.000 1.053 43 G CA 0.477 45.559 45.100 -0.030 0.000 0.625 43 G HN 0.514 nan 8.290 nan 0.000 0.511 44 E N 1.365 121.547 120.200 -0.030 0.000 2.331 44 E HA 0.381 4.730 4.350 -0.001 0.000 0.272 44 E C 0.436 177.028 176.600 -0.013 0.000 1.036 44 E CA -0.716 55.672 56.400 -0.019 0.000 0.864 44 E CB 1.420 31.111 29.700 -0.016 0.000 1.035 44 E HN 0.453 nan 8.360 nan 0.000 0.408 45 R N 2.529 123.024 120.500 -0.010 0.000 2.491 45 R HA 0.170 4.510 4.340 -0.001 0.000 0.283 45 R C -0.246 176.056 176.300 0.004 0.000 1.072 45 R CA -0.200 55.895 56.100 -0.007 0.000 1.048 45 R CB 0.311 30.604 30.300 -0.012 0.000 0.983 45 R HN 0.477 nan 8.270 nan 0.000 0.450 46 I N 4.315 124.891 120.570 0.011 0.000 2.342 46 I HA 0.046 4.216 4.170 -0.001 0.000 0.291 46 I C 1.116 177.242 176.117 0.014 0.000 1.010 46 I CA -0.074 61.239 61.300 0.021 0.000 1.308 46 I CB 1.744 39.765 38.000 0.035 0.000 1.400 46 I HN 0.724 nan 8.210 nan 0.000 0.488 47 E N 3.898 124.107 120.200 0.014 0.000 2.072 47 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 47 E C 0.768 177.374 176.600 0.011 0.000 0.982 47 E CA 0.894 57.301 56.400 0.012 0.000 0.803 47 E CB 0.197 29.903 29.700 0.010 0.000 0.755 47 E HN 0.356 nan 8.360 nan 0.000 0.453 48 K N 1.584 121.990 120.400 0.009 0.000 2.502 48 K HA 0.138 4.458 4.320 -0.001 0.000 0.244 48 K C -1.424 175.168 176.600 -0.013 0.000 1.249 48 K CA -0.202 56.085 56.287 0.000 0.000 1.193 48 K CB 0.223 32.726 32.500 0.005 0.000 1.674 48 K HN -0.131 nan 8.250 nan 0.000 0.302 49 V N 2.877 122.783 119.914 -0.014 0.000 2.459 49 V HA 0.262 4.382 4.120 -0.001 0.000 0.295 49 V C -0.096 175.933 176.094 -0.107 0.000 1.029 49 V CA -0.883 61.399 62.300 -0.031 0.000 0.874 49 V CB 1.657 33.517 31.823 0.062 0.000 0.985 49 V HN 0.468 nan 8.190 nan 0.000 0.438 50 E N 4.247 124.231 120.200 -0.360 0.000 2.212 50 E HA 0.533 4.883 4.350 -0.001 0.000 0.270 50 E C -1.108 175.140 176.600 -0.587 0.000 0.956 50 E CA -0.671 55.404 56.400 -0.541 0.000 0.825 50 E CB 2.317 31.510 29.700 -0.844 0.000 1.167 50 E HN 0.883 nan 8.360 nan 0.000 0.400 51 H N -1.360 117.384 119.070 -0.542 0.000 2.797 51 H HA 0.412 4.967 4.556 -0.000 0.000 0.372 51 H C -0.474 174.748 175.328 -0.177 0.000 1.168 51 H CA -0.954 54.770 56.048 -0.539 0.000 1.163 51 H CB 1.212 30.308 29.762 -1.109 0.000 1.778 51 H HN 0.482 nan 8.280 nan 0.000 0.551 52 S N 1.165 116.858 115.700 -0.011 0.000 2.614 52 S HA 0.124 4.593 4.470 -0.001 0.000 0.265 52 S C -0.170 174.420 174.600 -0.018 0.000 1.303 52 S CA -0.835 57.385 58.200 0.034 0.000 1.000 52 S CB 0.684 63.986 63.200 0.170 0.000 0.935 52 S HN 0.629 nan 8.310 nan 0.000 0.551 53 D N 0.734 121.129 120.400 -0.008 0.000 2.341 53 D HA 0.182 4.822 4.640 -0.001 0.000 0.245 53 D C -0.015 176.317 176.300 0.054 0.000 1.106 53 D CA -0.300 53.704 54.000 0.007 0.000 0.905 53 D CB 0.805 41.599 40.800 -0.009 0.000 1.202 53 D HN 0.489 nan 8.370 nan 0.000 0.426 54 L N 1.655 122.913 121.223 0.058 0.000 2.410 54 L HA 0.156 4.496 4.340 -0.001 0.000 0.273 54 L C 0.096 176.964 176.870 -0.003 0.000 1.144 54 L CA 0.831 55.696 54.840 0.043 0.000 0.863 54 L CB 0.717 42.782 42.059 0.010 0.000 1.140 54 L HN 0.245 nan 8.230 nan 0.000 0.463 55 S N 3.753 119.349 115.700 -0.172 0.000 2.806 55 S HA 0.871 5.341 4.470 -0.001 0.000 0.306 55 S C -1.062 173.277 174.600 -0.436 0.000 1.167 55 S CA -0.522 57.464 58.200 -0.356 0.000 0.847 55 S CB 0.947 63.874 63.200 -0.455 0.000 1.216 55 S HN 0.548 nan 8.310 nan 0.000 0.532 56 F N -0.547 119.168 119.950 -0.391 0.000 2.643 56 F HA 0.856 5.382 4.527 -0.001 0.000 0.314 56 F C -0.193 175.567 175.800 -0.066 0.000 1.096 56 F CA -0.913 56.899 58.000 -0.314 0.000 0.953 56 F CB 0.876 39.680 39.000 -0.327 0.000 1.345 56 F HN 0.425 nan 8.300 nan 0.000 0.468 57 S N 0.181 116.023 115.700 0.236 0.000 2.690 57 S HA 0.326 4.796 4.470 -0.001 0.000 0.285 57 S C 0.958 175.541 174.600 -0.028 0.000 1.135 57 S CA -0.828 57.462 58.200 0.149 0.000 1.020 57 S CB 1.261 64.550 63.200 0.149 0.000 1.159 57 S HN 0.808 nan 8.310 nan 0.000 0.534 58 K N 0.926 121.262 120.400 -0.106 0.000 2.152 58 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 58 K C 0.734 177.100 176.600 -0.389 0.000 1.048 58 K CA 1.882 58.022 56.287 -0.244 0.000 0.933 58 K CB -0.382 32.033 32.500 -0.141 0.000 0.721 58 K HN 0.689 nan 8.250 nan 0.000 0.447 59 D N -1.790 118.475 120.400 -0.226 0.000 2.319 59 D HA -0.102 4.538 4.640 -0.001 0.000 0.230 59 D C -0.275 175.975 176.300 -0.083 0.000 1.094 59 D CA -0.042 53.863 54.000 -0.158 0.000 0.856 59 D CB -0.654 40.127 40.800 -0.032 0.000 0.915 59 D HN 0.428 nan 8.370 nan 0.000 0.517 60 W N 0.105 121.349 121.300 -0.094 0.000 2.323 60 W HA -0.295 4.365 4.660 -0.001 0.000 0.261 60 W C 0.412 176.682 176.519 -0.415 0.000 1.029 60 W CA 0.530 57.690 57.345 -0.310 0.000 0.499 60 W CB -2.653 26.567 29.460 -0.400 0.000 2.045 60 W HN 0.233 nan 8.180 nan 0.000 1.374 61 S N 0.478 116.129 115.700 -0.080 0.000 2.580 61 S HA 0.621 5.091 4.470 -0.001 0.000 0.274 61 S C -0.095 174.312 174.600 -0.322 0.000 1.329 61 S CA -0.731 57.368 58.200 -0.167 0.000 1.036 61 S CB 0.920 64.114 63.200 -0.009 0.000 0.919 61 S HN 0.061 nan 8.310 nan 0.000 0.515 62 F N 1.794 121.517 119.950 -0.378 0.000 2.370 62 F HA 0.580 5.107 4.527 -0.000 0.000 0.324 62 F C 0.299 175.805 175.800 -0.490 0.000 1.116 62 F CA -0.557 57.077 58.000 -0.610 0.000 1.123 62 F CB 0.660 39.004 39.000 -1.092 0.000 1.238 62 F HN 0.770 nan 8.300 nan 0.000 0.536 63 Y N -0.094 120.252 120.300 0.077 0.000 2.625 63 Y HA 0.834 5.383 4.550 -0.001 0.000 0.338 63 Y C -2.068 174.023 175.900 0.319 0.000 1.123 63 Y CA -2.195 56.013 58.100 0.180 0.000 1.046 63 Y CB 1.262 39.798 38.460 0.126 0.000 1.299 63 Y HN 0.514 nan 8.280 nan 0.000 0.464 64 L N 2.569 124.154 121.223 0.603 0.000 2.705 64 L HA 0.485 4.824 4.340 -0.001 0.000 0.260 64 L C -2.161 175.045 176.870 0.560 0.000 0.921 64 L CA -0.443 54.709 54.840 0.521 0.000 0.948 64 L CB 2.130 44.507 42.059 0.530 0.000 1.427 64 L HN 0.855 nan 8.230 nan 0.000 0.432 65 L N 4.642 126.168 121.223 0.504 0.000 2.307 65 L HA 0.641 4.981 4.340 -0.001 0.000 0.284 65 L C -1.520 175.573 176.870 0.371 0.000 1.023 65 L CA 0.027 55.167 54.840 0.501 0.000 0.810 65 L CB 1.174 43.463 42.059 0.383 0.000 1.231 65 L HN 0.485 nan 8.230 nan 0.000 0.423 66 Y N 5.390 125.854 120.300 0.273 0.000 2.352 66 Y HA 0.599 5.149 4.550 -0.000 0.000 0.339 66 Y C -0.660 175.347 175.900 0.177 0.000 0.992 66 Y CA -0.278 57.927 58.100 0.175 0.000 1.100 66 Y CB 1.420 39.916 38.460 0.060 0.000 1.192 66 Y HN 0.597 nan 8.280 nan 0.000 0.458 67 Y N -1.042 119.324 120.300 0.111 0.000 2.562 67 Y HA 0.914 5.464 4.550 -0.000 0.000 0.345 67 Y C -1.139 174.805 175.900 0.072 0.000 1.045 67 Y CA -1.247 56.878 58.100 0.043 0.000 1.028 67 Y CB 1.822 40.292 38.460 0.016 0.000 1.297 67 Y HN 0.435 nan 8.280 nan 0.000 0.463 68 T N 1.106 115.767 114.554 0.178 0.000 2.956 68 T HA 0.223 4.573 4.350 -0.001 0.000 0.312 68 T C -1.298 173.423 174.700 0.035 0.000 1.151 68 T CA -0.955 61.189 62.100 0.073 0.000 1.024 68 T CB 2.090 70.925 68.868 -0.055 0.000 1.140 68 T HN 0.775 nan 8.240 nan 0.000 0.473 69 E N 1.732 121.864 120.200 -0.112 0.000 2.384 69 E HA 0.425 4.775 4.350 -0.001 0.000 0.266 69 E C -0.913 175.625 176.600 -0.103 0.000 1.012 69 E CA -0.177 55.956 56.400 -0.444 0.000 0.901 69 E CB 0.333 29.776 29.700 -0.428 0.000 0.967 69 E HN 0.477 nan 8.360 nan 0.000 0.435 70 F N 0.313 120.023 119.950 -0.400 0.000 2.686 70 F HA 0.496 5.023 4.527 -0.001 0.000 0.311 70 F C -1.407 174.253 175.800 -0.233 0.000 1.128 70 F CA -1.246 56.577 58.000 -0.294 0.000 0.946 70 F CB 1.344 40.088 39.000 -0.427 0.000 1.336 70 F HN 0.085 nan 8.300 nan 0.000 0.457 71 T N 3.945 118.279 114.554 -0.367 0.000 2.977 71 T HA 0.418 4.768 4.350 -0.001 0.000 0.346 71 T C -2.851 171.628 174.700 -0.367 0.000 1.140 71 T CA -1.088 60.756 62.100 -0.426 0.000 1.040 71 T CB 0.910 69.673 68.868 -0.175 0.000 1.046 71 T HN 0.455 nan 8.240 nan 0.000 0.494 72 P HA 0.199 nan 4.420 nan 0.000 0.266 72 P C 0.059 177.394 177.300 0.059 0.000 1.195 72 P CA -0.004 63.002 63.100 -0.156 0.000 0.768 72 P CB 0.707 32.331 31.700 -0.127 0.000 0.838 73 T N -1.521 113.158 114.554 0.208 0.000 2.724 73 T HA 0.318 4.668 4.350 -0.001 0.000 0.274 73 T C 0.989 175.782 174.700 0.156 0.000 0.984 73 T CA -0.599 61.583 62.100 0.137 0.000 1.024 73 T CB 1.224 70.156 68.868 0.108 0.000 1.320 73 T HN 0.226 nan 8.240 nan 0.000 0.555 74 E N 0.609 120.868 120.200 0.098 0.000 2.076 74 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 74 E C 1.905 178.555 176.600 0.083 0.000 0.979 74 E CA 1.085 57.533 56.400 0.080 0.000 0.807 74 E CB -0.093 29.635 29.700 0.046 0.000 0.761 74 E HN 0.763 nan 8.360 nan 0.000 0.454 75 K N 0.808 121.252 120.400 0.072 0.000 2.243 75 K HA 0.042 4.361 4.320 -0.001 0.000 0.201 75 K C 0.380 177.010 176.600 0.050 0.000 1.051 75 K CA 0.455 56.773 56.287 0.051 0.000 0.970 75 K CB 0.097 32.617 32.500 0.032 0.000 0.755 75 K HN -0.132 nan 8.250 nan 0.000 0.465 76 D N 2.960 123.406 120.400 0.077 0.000 2.371 76 D HA 0.063 4.703 4.640 -0.001 0.000 0.256 76 D C -0.307 175.987 176.300 -0.010 0.000 1.193 76 D CA 0.259 54.258 54.000 -0.001 0.000 0.881 76 D CB 0.709 41.517 40.800 0.014 0.000 1.143 76 D HN 0.117 nan 8.370 nan 0.000 0.473 77 E N 1.959 122.083 120.200 -0.127 0.000 2.227 77 E HA 0.240 4.590 4.350 -0.001 0.000 0.282 77 E C -0.601 175.856 176.600 -0.237 0.000 1.015 77 E CA -0.462 55.911 56.400 -0.045 0.000 0.823 77 E CB 1.178 30.870 29.700 -0.014 0.000 1.081 77 E HN 0.358 nan 8.360 nan 0.000 0.396 78 Y N 0.290 120.740 120.300 0.250 0.000 2.409 78 Y HA 0.573 5.123 4.550 -0.000 0.000 0.343 78 Y C 0.221 176.212 175.900 0.153 0.000 0.973 78 Y CA -0.618 57.583 58.100 0.169 0.000 1.064 78 Y CB 2.178 40.706 38.460 0.113 0.000 1.207 78 Y HN 0.585 nan 8.280 nan 0.000 0.452 79 A N 1.052 123.992 122.820 0.199 0.000 2.593 79 A HA 0.738 5.058 4.320 -0.001 0.000 0.290 79 A C -1.771 175.850 177.584 0.062 0.000 1.126 79 A CA -0.746 51.370 52.037 0.132 0.000 0.695 79 A CB 1.260 20.311 19.000 0.085 0.000 1.290 79 A HN 0.807 nan 8.150 nan 0.000 0.414 80 c N 0.973 119.597 118.600 0.039 0.000 2.408 80 c HA 0.810 5.380 4.570 -0.001 0.000 0.321 80 c C -0.324 173.746 174.090 -0.033 0.000 1.245 80 c CA -0.563 55.758 56.329 -0.014 0.000 1.523 80 c CB 0.696 43.201 42.510 -0.010 0.000 2.178 80 c HN 0.790 nan 8.230 nan 0.000 0.488 81 R N 4.821 125.277 120.500 -0.072 0.000 2.343 81 R HA 0.703 5.043 4.340 -0.001 0.000 0.320 81 R C -1.722 174.506 176.300 -0.120 0.000 0.956 81 R CA -0.199 55.857 56.100 -0.074 0.000 0.836 81 R CB 1.546 31.809 30.300 -0.063 0.000 1.151 81 R HN 0.663 nan 8.270 nan 0.000 0.450 82 V N 4.971 124.822 119.914 -0.106 0.000 2.540 82 V HA 0.406 4.526 4.120 -0.001 0.000 0.302 82 V C -0.157 175.879 176.094 -0.097 0.000 1.035 82 V CA -0.877 61.338 62.300 -0.140 0.000 0.873 82 V CB 1.868 33.598 31.823 -0.155 0.000 0.992 82 V HN 0.753 nan 8.190 nan 0.000 0.428 83 N N 2.571 121.212 118.700 -0.098 0.000 2.269 83 N HA 0.542 5.282 4.740 -0.001 0.000 0.304 83 N C -1.626 173.892 175.510 0.012 0.000 1.072 83 N CA -0.505 52.520 53.050 -0.042 0.000 0.802 83 N CB 1.543 40.001 38.487 -0.048 0.000 1.348 83 N HN 0.882 nan 8.380 nan 0.000 0.484 84 H N 1.624 120.645 119.070 -0.083 0.000 3.037 84 H HA 0.076 4.632 4.556 -0.001 0.000 0.336 84 H C 0.781 176.097 175.328 -0.020 0.000 1.323 84 H CA -0.492 55.519 56.048 -0.062 0.000 1.159 84 H CB 1.581 31.296 29.762 -0.080 0.000 1.882 84 H HN 0.314 nan 8.280 nan 0.000 0.535 85 V N 1.029 120.738 119.914 -0.341 0.000 2.453 85 V HA -0.202 3.917 4.120 -0.001 0.000 0.252 85 V C 1.970 178.068 176.094 0.007 0.000 1.068 85 V CA 2.287 64.495 62.300 -0.152 0.000 1.070 85 V CB -1.640 30.075 31.823 -0.180 0.000 0.664 85 V HN 0.807 nan 8.190 nan 0.000 0.461 86 T N -2.083 112.570 114.554 0.166 0.000 3.148 86 T HA 0.319 4.669 4.350 -0.001 0.000 0.253 86 T C 0.359 175.133 174.700 0.122 0.000 1.134 86 T CA 0.196 62.407 62.100 0.186 0.000 1.051 86 T CB -0.570 68.467 68.868 0.283 0.000 0.959 86 T HN 0.414 nan 8.240 nan 0.000 0.525 87 L N 1.751 123.033 121.223 0.098 0.000 2.333 87 L HA 0.396 4.736 4.340 -0.001 0.000 0.280 87 L C 1.254 178.144 176.870 0.032 0.000 1.004 87 L CA -0.809 54.066 54.840 0.058 0.000 0.820 87 L CB 2.054 44.145 42.059 0.053 0.000 1.247 87 L HN 0.120 nan 8.230 nan 0.000 0.416 88 S N 1.290 117.004 115.700 0.023 0.000 2.428 88 S HA 0.014 4.483 4.470 -0.001 0.000 0.230 88 S C 0.519 175.123 174.600 0.007 0.000 1.014 88 S CA 0.394 58.602 58.200 0.013 0.000 0.957 88 S CB -0.011 63.197 63.200 0.013 0.000 0.784 88 S HN 0.697 nan 8.310 nan 0.000 0.499 89 Q N 0.511 120.315 119.800 0.006 0.000 2.501 89 Q HA 0.493 4.832 4.340 -0.001 0.000 0.288 89 Q C -3.067 172.932 176.000 -0.002 0.000 1.051 89 Q CA -2.587 53.216 55.803 -0.000 0.000 0.788 89 Q CB 1.811 30.548 28.738 -0.001 0.000 1.469 89 Q HN 0.081 nan 8.270 nan 0.000 0.416 90 P HA 0.057 nan 4.420 nan 0.000 0.272 90 P C -1.137 176.154 177.300 -0.015 0.000 1.223 90 P CA -0.127 62.963 63.100 -0.017 0.000 0.784 90 P CB 0.649 32.332 31.700 -0.029 0.000 0.923 91 K N 1.904 122.291 120.400 -0.021 0.000 2.201 91 K HA 0.406 4.725 4.320 -0.001 0.000 0.278 91 K C -0.329 176.261 176.600 -0.018 0.000 1.027 91 K CA -0.386 55.891 56.287 -0.016 0.000 0.909 91 K CB 0.295 32.782 32.500 -0.021 0.000 1.062 91 K HN 0.392 nan 8.250 nan 0.000 0.465 92 I N 4.911 125.478 120.570 -0.004 0.000 2.355 92 I HA 0.234 4.403 4.170 -0.001 0.000 0.288 92 I C -0.665 175.465 176.117 0.022 0.000 0.999 92 I CA -1.072 60.230 61.300 0.004 0.000 1.163 92 I CB 1.578 39.582 38.000 0.007 0.000 1.316 92 I HN 0.246 nan 8.210 nan 0.000 0.454 93 V N 6.799 126.733 119.914 0.033 0.000 2.384 93 V HA 0.291 4.411 4.120 -0.001 0.000 0.287 93 V C 0.241 176.393 176.094 0.096 0.000 1.020 93 V CA -0.906 61.431 62.300 0.062 0.000 0.850 93 V CB 1.640 33.505 31.823 0.069 0.000 0.987 93 V HN 0.663 nan 8.190 nan 0.000 0.436 94 K N 3.314 123.777 120.400 0.105 0.000 2.270 94 K HA 0.198 4.518 4.320 -0.001 0.000 0.276 94 K C -0.453 176.285 176.600 0.230 0.000 1.023 94 K CA -0.455 55.921 56.287 0.149 0.000 0.955 94 K CB 1.036 33.599 32.500 0.104 0.000 0.975 94 K HN 0.675 nan 8.250 nan 0.000 0.471 95 W N 4.073 125.432 121.300 0.098 0.000 2.381 95 W HA 0.006 4.666 4.660 -0.001 0.000 0.321 95 W C -0.488 176.102 176.519 0.118 0.000 1.407 95 W CA 0.057 57.471 57.345 0.114 0.000 1.274 95 W CB 0.199 29.743 29.460 0.141 0.000 1.310 95 W HN 0.444 nan 8.180 nan 0.000 0.551 96 D N 5.695 125.977 120.400 -0.197 0.000 2.391 96 D HA 0.217 4.856 4.640 -0.001 0.000 0.245 96 D C 1.258 177.217 176.300 -0.568 0.000 1.069 96 D CA -0.519 53.263 54.000 -0.362 0.000 0.831 96 D CB 1.331 42.064 40.800 -0.111 0.000 1.204 96 D HN 0.601 nan 8.370 nan 0.000 0.503 97 R N 2.295 122.346 120.500 -0.749 0.000 2.153 97 R HA -0.003 4.337 4.340 -0.001 0.000 0.218 97 R C -0.158 176.060 176.300 -0.137 0.000 1.072 97 R CA 0.460 56.228 56.100 -0.553 0.000 0.990 97 R CB -0.069 29.875 30.300 -0.593 0.000 0.889 97 R HN 0.227 nan 8.270 nan 0.000 0.452 98 D N 0.677 121.002 120.400 -0.126 0.000 2.338 98 D HA 0.110 4.749 4.640 -0.001 0.000 0.239 98 D C 0.525 176.823 176.300 -0.003 0.000 1.095 98 D CA 0.783 54.759 54.000 -0.040 0.000 0.888 98 D CB 0.154 40.927 40.800 -0.045 0.000 0.899 98 D HN 0.191 nan 8.370 nan 0.000 0.525 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.338 55.300 0.063 0.000 0.988 99 M CB 0.000 32.633 32.600 0.055 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411