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 2wh1_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.284 177.300 -0.027 0.000 1.155 2 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 I N 0.924 121.480 120.570 -0.023 0.000 2.411 3 I HA 0.415 4.585 4.170 -0.000 0.000 0.284 3 I C 0.011 176.121 176.117 -0.011 0.000 1.012 3 I CA -0.551 60.741 61.300 -0.014 0.000 1.119 3 I CB 0.400 38.393 38.000 -0.012 0.000 1.261 3 I HN 0.355 nan 8.210 nan 0.000 0.448 4 T N 2.608 117.157 114.554 -0.007 0.000 2.853 4 T HA 0.148 4.498 4.350 -0.000 0.000 0.298 4 T C 1.282 175.980 174.700 -0.003 0.000 0.978 4 T CA -0.519 61.578 62.100 -0.005 0.000 1.152 4 T CB 0.845 69.711 68.868 -0.004 0.000 0.914 4 T HN 0.831 nan 8.240 nan 0.000 0.539 5 K N 2.321 122.719 120.400 -0.003 0.000 2.286 5 K HA -0.221 4.099 4.320 -0.000 0.000 0.203 5 K C 1.405 178.006 176.600 0.002 0.000 1.045 5 K CA 1.708 57.994 56.287 -0.001 0.000 0.935 5 K CB -0.162 32.337 32.500 -0.002 0.000 0.737 5 K HN 0.756 nan 8.250 nan 0.000 0.460 6 E N 0.881 121.082 120.200 0.001 0.000 2.230 6 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 6 E C 1.858 178.460 176.600 0.003 0.000 0.987 6 E CA 0.581 56.982 56.400 0.002 0.000 0.841 6 E CB 0.150 29.850 29.700 0.000 0.000 0.783 6 E HN 0.492 nan 8.360 nan 0.000 0.481 7 E N 1.555 121.757 120.200 0.004 0.000 2.230 7 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 7 E C 1.961 178.569 176.600 0.012 0.000 0.987 7 E CA 0.531 56.934 56.400 0.006 0.000 0.841 7 E CB 0.231 29.934 29.700 0.005 0.000 0.783 7 E HN 0.007 nan 8.360 nan 0.000 0.481 8 K N 0.105 120.512 120.400 0.011 0.000 2.025 8 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 8 K C 2.268 178.881 176.600 0.021 0.000 1.049 8 K CA 1.310 57.607 56.287 0.015 0.000 0.933 8 K CB 0.130 32.635 32.500 0.008 0.000 0.714 8 K HN 0.009 nan 8.250 nan 0.000 0.438 9 Q N 1.167 120.975 119.800 0.014 0.000 2.045 9 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 9 Q C 1.976 177.985 176.000 0.016 0.000 0.991 9 Q CA 1.804 57.616 55.803 0.014 0.000 0.851 9 Q CB -0.502 28.241 28.738 0.008 0.000 0.911 9 Q HN 0.230 nan 8.270 nan 0.000 0.418 10 K N 0.670 121.076 120.400 0.011 0.000 2.077 10 K HA -0.176 4.144 4.320 -0.000 0.000 0.213 10 K C 1.929 178.537 176.600 0.013 0.000 1.051 10 K CA 1.776 58.064 56.287 0.003 0.000 0.929 10 K CB -0.483 32.018 32.500 0.002 0.000 0.715 10 K HN 0.068 nan 8.250 nan 0.000 0.451 11 V N 1.103 121.045 119.914 0.047 0.000 2.220 11 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 11 V C 2.359 178.544 176.094 0.152 0.000 1.049 11 V CA 2.280 64.649 62.300 0.115 0.000 1.003 11 V CB -0.514 31.378 31.823 0.116 0.000 0.634 11 V HN 0.354 nan 8.190 nan 0.000 0.444 12 I N -0.030 120.599 120.570 0.098 0.000 2.113 12 I HA -0.437 3.733 4.170 -0.000 0.000 0.242 12 I C 2.760 178.916 176.117 0.065 0.000 1.057 12 I CA 2.204 63.554 61.300 0.082 0.000 1.314 12 I CB -0.614 37.406 38.000 0.033 0.000 1.022 12 I HN 0.415 nan 8.210 nan 0.000 0.408 13 Q N 0.014 119.826 119.800 0.020 0.000 2.226 13 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 13 Q C 2.078 178.035 176.000 -0.070 0.000 0.975 13 Q CA 1.309 57.103 55.803 -0.015 0.000 0.866 13 Q CB -0.149 28.577 28.738 -0.020 0.000 0.915 13 Q HN 0.380 nan 8.270 nan 0.000 0.440 14 E N -0.231 119.901 120.200 -0.114 0.000 2.118 14 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 14 E C 0.321 176.542 176.600 -0.631 0.000 0.992 14 E CA 1.339 57.513 56.400 -0.378 0.000 0.804 14 E CB 0.176 29.611 29.700 -0.441 0.000 0.741 14 E HN 0.250 nan 8.360 nan 0.000 0.458 15 F N -1.243 118.686 119.950 -0.035 0.000 2.126 15 F HA 0.593 5.120 4.527 -0.000 0.000 0.200 15 F C 0.253 176.012 175.800 -0.068 0.000 1.294 15 F CA -0.339 57.635 58.000 -0.044 0.000 1.267 15 F CB -0.692 38.280 39.000 -0.046 0.000 1.855 15 F HN -0.183 nan 8.300 nan 0.000 0.193 16 A N 1.187 124.094 122.820 0.146 0.000 1.478 16 A HA -0.161 4.159 4.320 -0.000 0.000 0.209 16 A C 1.080 178.588 177.584 -0.127 0.000 1.187 16 A CA 0.094 52.086 52.037 -0.075 0.000 0.583 16 A CB -0.725 18.215 19.000 -0.099 0.000 1.272 16 A HN 0.555 nan 8.150 nan 0.000 0.177 17 R N 0.320 120.694 120.500 -0.210 0.000 2.204 17 R HA -0.130 4.210 4.340 -0.000 0.000 0.253 17 R C 0.669 176.995 176.300 0.043 0.000 1.172 17 R CA 2.469 58.516 56.100 -0.088 0.000 0.994 17 R CB -1.126 29.139 30.300 -0.057 0.000 0.874 17 R HN 1.316 nan 8.270 nan 0.000 0.462 18 F N -4.011 115.966 119.950 0.044 0.000 2.713 18 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 18 F C -2.973 172.844 175.800 0.028 0.000 1.141 18 F CA -3.774 54.245 58.000 0.031 0.000 0.939 18 F CB 0.367 39.383 39.000 0.026 0.000 1.325 18 F HN -0.351 nan 8.300 nan 0.000 0.453 19 P HA 0.252 nan 4.420 nan 0.000 0.264 19 P C 0.705 178.148 177.300 0.237 0.000 1.173 19 P CA 2.457 65.672 63.100 0.192 0.000 0.761 19 P CB 0.377 32.169 31.700 0.153 0.000 0.794 20 G N 3.282 112.150 108.800 0.113 0.000 2.720 20 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.293 20 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.293 20 G C 0.023 174.931 174.900 0.012 0.000 1.256 20 G CA 0.490 45.650 45.100 0.099 0.000 0.974 20 G HN 0.751 nan 8.290 nan 0.000 0.551 21 D N 0.584 120.991 120.400 0.012 0.000 2.890 21 D HA -0.118 4.522 4.640 -0.000 0.000 0.226 21 D C 1.562 177.778 176.300 -0.140 0.000 1.207 21 D CA 2.258 56.091 54.000 -0.279 0.000 0.764 21 D CB -1.190 39.047 40.800 -0.939 0.000 0.948 21 D HN 1.398 nan 8.370 nan 0.000 0.404 22 T N -1.224 113.309 114.554 -0.035 0.000 2.962 22 T HA 0.182 4.532 4.350 -0.000 0.000 0.270 22 T C 1.340 176.021 174.700 -0.032 0.000 1.088 22 T CA 0.867 62.954 62.100 -0.021 0.000 1.127 22 T CB 0.277 69.149 68.868 0.006 0.000 0.883 22 T HN 0.415 nan 8.240 nan 0.000 0.493 23 G N 0.247 109.022 108.800 -0.040 0.000 3.019 23 G HA2 0.522 4.482 3.960 -0.000 0.000 0.152 23 G HA3 0.522 4.482 3.960 -0.000 0.000 0.152 23 G C -0.275 174.588 174.900 -0.062 0.000 1.320 23 G CA -0.082 44.998 45.100 -0.034 0.000 1.013 23 G HN 0.882 nan 8.290 nan 0.000 0.593 24 S N -3.914 111.765 115.700 -0.035 0.000 3.345 24 S HA -0.138 4.332 4.470 -0.000 0.000 0.804 24 S C 1.137 175.728 174.600 -0.015 0.000 1.022 24 S CA 0.744 58.926 58.200 -0.030 0.000 1.189 24 S CB -1.284 61.856 63.200 -0.100 0.000 0.797 24 S HN 1.036 nan 8.310 nan 0.000 0.296 25 T N 3.090 117.658 114.554 0.023 0.000 2.571 25 T HA -0.049 4.301 4.350 -0.000 0.000 0.255 25 T C 1.616 176.298 174.700 -0.029 0.000 1.100 25 T CA 1.622 63.745 62.100 0.038 0.000 1.199 25 T CB -0.715 68.219 68.868 0.110 0.000 0.870 25 T HN 0.755 nan 8.240 nan 0.000 0.399 26 E N 0.528 120.700 120.200 -0.046 0.000 2.279 26 E HA -0.163 4.187 4.350 -0.000 0.000 0.205 26 E C 2.139 178.590 176.600 -0.248 0.000 1.028 26 E CA 0.958 57.276 56.400 -0.136 0.000 0.830 26 E CB -0.376 29.275 29.700 -0.082 0.000 0.736 26 E HN 0.245 nan 8.360 nan 0.000 0.478 27 V N 0.797 120.622 119.914 -0.148 0.000 2.283 27 V HA -0.210 3.910 4.120 -0.000 0.000 0.239 27 V C 2.194 178.213 176.094 -0.124 0.000 1.035 27 V CA 1.531 63.749 62.300 -0.136 0.000 1.018 27 V CB -0.442 31.340 31.823 -0.067 0.000 0.658 27 V HN 0.176 nan 8.190 nan 0.000 0.459 28 Q N -0.421 119.331 119.800 -0.079 0.000 2.268 28 Q HA -0.222 4.118 4.340 -0.000 0.000 0.210 28 Q C 2.150 178.105 176.000 -0.074 0.000 0.988 28 Q CA 1.857 57.625 55.803 -0.060 0.000 0.883 28 Q CB -0.350 28.366 28.738 -0.037 0.000 0.911 28 Q HN 0.541 nan 8.270 nan 0.000 0.430 29 V N 0.360 120.210 119.914 -0.107 0.000 2.239 29 V HA -0.243 3.877 4.120 -0.000 0.000 0.242 29 V C 2.234 178.231 176.094 -0.161 0.000 1.038 29 V CA 1.710 63.939 62.300 -0.118 0.000 1.002 29 V CB -1.087 30.657 31.823 -0.132 0.000 0.641 29 V HN 0.431 nan 8.190 nan 0.000 0.449 30 A N -0.130 122.515 122.820 -0.291 0.000 1.884 30 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 30 A C 2.183 179.698 177.584 -0.115 0.000 1.197 30 A CA 2.524 54.381 52.037 -0.300 0.000 0.637 30 A CB -0.898 17.732 19.000 -0.617 0.000 0.827 30 A HN 0.452 nan 8.150 nan 0.000 0.450 31 L N -0.767 120.403 121.223 -0.089 0.000 2.189 31 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 31 L C 2.302 179.151 176.870 -0.034 0.000 1.097 31 L CA 1.556 56.375 54.840 -0.036 0.000 0.764 31 L CB -0.251 41.789 42.059 -0.031 0.000 0.900 31 L HN 0.463 nan 8.230 nan 0.000 0.436 32 L N -2.211 118.983 121.223 -0.049 0.000 2.071 32 L HA -0.135 4.205 4.340 -0.000 0.000 0.201 32 L C 2.304 179.154 176.870 -0.034 0.000 1.076 32 L CA 1.332 56.150 54.840 -0.037 0.000 0.755 32 L CB -0.814 41.222 42.059 -0.039 0.000 0.915 32 L HN 0.156 nan 8.230 nan 0.000 0.445 33 T N 0.863 115.390 114.554 -0.045 0.000 2.684 33 T HA -0.335 4.015 4.350 -0.000 0.000 0.267 33 T C 1.767 176.456 174.700 -0.017 0.000 1.032 33 T CA 2.136 64.215 62.100 -0.035 0.000 1.155 33 T CB -0.479 68.360 68.868 -0.049 0.000 0.857 33 T HN 0.222 nan 8.240 nan 0.000 0.457 34 L N 0.334 121.550 121.223 -0.012 0.000 2.005 34 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 34 L C 2.824 179.692 176.870 -0.004 0.000 1.072 34 L CA 1.518 56.358 54.840 0.001 0.000 0.744 34 L CB -0.209 41.856 42.059 0.011 0.000 0.895 34 L HN 0.068 nan 8.230 nan 0.000 0.433 35 R N -0.254 120.239 120.500 -0.011 0.000 2.127 35 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 35 R C 2.198 178.490 176.300 -0.013 0.000 1.134 35 R CA 1.806 57.897 56.100 -0.014 0.000 0.975 35 R CB -0.491 29.799 30.300 -0.018 0.000 0.865 35 R HN 0.473 nan 8.270 nan 0.000 0.447 36 I N 1.035 121.596 120.570 -0.015 0.000 2.090 36 I HA -0.323 3.847 4.170 -0.000 0.000 0.236 36 I C 1.720 177.833 176.117 -0.006 0.000 1.064 36 I CA 1.663 62.954 61.300 -0.016 0.000 1.324 36 I CB -0.452 37.537 38.000 -0.019 0.000 1.044 36 I HN 0.284 nan 8.210 nan 0.000 0.399 37 N N 0.187 118.886 118.700 -0.001 0.000 2.137 37 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 37 N C 1.954 177.474 175.510 0.017 0.000 1.017 37 N CA 0.779 53.834 53.050 0.008 0.000 0.859 37 N CB -0.105 38.387 38.487 0.008 0.000 1.002 37 N HN 0.254 nan 8.380 nan 0.000 0.428 38 R N 1.321 121.828 120.500 0.013 0.000 2.096 38 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 38 R C 2.275 178.598 176.300 0.039 0.000 1.134 38 R CA 0.814 56.924 56.100 0.017 0.000 0.917 38 R CB -1.359 28.939 30.300 -0.002 0.000 0.832 38 R HN 0.280 nan 8.270 nan 0.000 0.430 39 L N 1.176 122.416 121.223 0.029 0.000 1.978 39 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 39 L C 2.404 179.337 176.870 0.104 0.000 1.075 39 L CA 2.487 57.366 54.840 0.066 0.000 0.767 39 L CB -1.278 40.796 42.059 0.025 0.000 0.890 39 L HN 0.278 nan 8.230 nan 0.000 0.434 40 S N -0.372 115.354 115.700 0.045 0.000 2.377 40 S HA -0.323 4.147 4.470 -0.000 0.000 0.224 40 S C 1.907 176.535 174.600 0.047 0.000 1.042 40 S CA 2.001 60.220 58.200 0.031 0.000 1.086 40 S CB -0.486 62.721 63.200 0.012 0.000 0.995 40 S HN 0.555 nan 8.310 nan 0.000 0.428 41 E N 0.069 120.300 120.200 0.051 0.000 2.169 41 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 41 E C 1.788 178.436 176.600 0.080 0.000 1.016 41 E CA 2.164 58.597 56.400 0.055 0.000 0.817 41 E CB -0.575 29.156 29.700 0.052 0.000 0.736 41 E HN 0.878 nan 8.360 nan 0.000 0.462 42 H N -0.393 118.681 119.070 0.006 0.000 2.276 42 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 42 H C 1.959 177.314 175.328 0.044 0.000 1.073 42 H CA 1.981 58.024 56.048 -0.008 0.000 1.311 42 H CB -0.468 29.253 29.762 -0.067 0.000 1.379 42 H HN 0.195 nan 8.280 nan 0.000 0.494 43 L N 0.340 121.426 121.223 -0.227 0.000 2.127 43 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 43 L C 2.512 179.331 176.870 -0.086 0.000 1.089 43 L CA 1.565 56.283 54.840 -0.203 0.000 0.757 43 L CB -0.512 41.550 42.059 0.006 0.000 0.899 43 L HN 0.329 nan 8.230 nan 0.000 0.434 44 K N -0.374 120.008 120.400 -0.030 0.000 2.520 44 K HA -0.140 4.180 4.320 -0.000 0.000 0.197 44 K C 1.413 178.008 176.600 -0.009 0.000 1.043 44 K CA 0.683 56.969 56.287 -0.002 0.000 0.944 44 K CB 0.230 32.739 32.500 0.015 0.000 0.770 44 K HN 0.176 nan 8.250 nan 0.000 0.480 45 V N -1.482 118.421 119.914 -0.019 0.000 3.134 45 V HA 0.002 4.122 4.120 -0.000 0.000 0.222 45 V C 0.182 176.246 176.094 -0.050 0.000 1.247 45 V CA 0.202 62.505 62.300 0.004 0.000 1.281 45 V CB 0.026 31.920 31.823 0.119 0.000 1.169 45 V HN 0.139 nan 8.190 nan 0.000 0.512 46 H N 1.604 120.515 119.070 -0.265 0.000 3.001 46 H HA 0.215 4.771 4.556 -0.000 0.000 0.248 46 H C 1.344 176.540 175.328 -0.220 0.000 1.663 46 H CA -0.193 55.713 56.048 -0.236 0.000 1.258 46 H CB -0.635 28.960 29.762 -0.278 0.000 1.547 46 H HN 0.335 nan 8.280 nan 0.000 0.557 47 K N 0.452 120.799 120.400 -0.089 0.000 2.242 47 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 47 K C 1.530 178.010 176.600 -0.200 0.000 1.045 47 K CA 1.059 57.289 56.287 -0.096 0.000 0.930 47 K CB 0.170 32.631 32.500 -0.066 0.000 0.726 47 K HN 0.234 nan 8.250 nan 0.000 0.462 48 K N 0.953 121.224 120.400 -0.216 0.000 2.288 48 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 48 K C 0.471 176.791 176.600 -0.468 0.000 1.048 48 K CA 0.522 56.586 56.287 -0.372 0.000 0.956 48 K CB -0.152 32.243 32.500 -0.175 0.000 0.746 48 K HN 0.101 nan 8.250 nan 0.000 0.461 49 D N 1.619 121.902 120.400 -0.195 0.000 2.541 49 D HA -0.061 4.579 4.640 -0.000 0.000 0.231 49 D C 0.984 177.299 176.300 0.025 0.000 1.163 49 D CA 0.196 54.174 54.000 -0.038 0.000 1.077 49 D CB -0.017 40.840 40.800 0.094 0.000 1.110 49 D HN 0.144 nan 8.370 nan 0.000 0.499 50 H N 1.615 120.794 119.070 0.182 0.000 2.353 50 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 50 H C 1.316 176.791 175.328 0.245 0.000 1.090 50 H CA 1.151 57.294 56.048 0.159 0.000 1.327 50 H CB 0.031 29.862 29.762 0.115 0.000 1.383 50 H HN 0.541 nan 8.280 nan 0.000 0.508 51 H N 0.699 119.888 119.070 0.198 0.000 2.251 51 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 51 H C 2.525 177.937 175.328 0.140 0.000 1.078 51 H CA 1.707 57.841 56.048 0.144 0.000 1.246 51 H CB -0.532 29.291 29.762 0.101 0.000 1.358 51 H HN 0.145 nan 8.280 nan 0.000 0.488 52 S N -0.202 115.665 115.700 0.278 0.000 2.420 52 S HA -0.250 4.220 4.470 -0.000 0.000 0.237 52 S C 2.028 176.737 174.600 0.182 0.000 1.023 52 S CA 1.338 59.654 58.200 0.192 0.000 0.991 52 S CB -0.373 62.952 63.200 0.208 0.000 0.792 52 S HN 0.573 nan 8.310 nan 0.000 0.488 53 H N 1.714 120.859 119.070 0.126 0.000 2.423 53 H HA 0.036 4.592 4.556 -0.000 0.000 0.297 53 H C 2.387 177.757 175.328 0.069 0.000 1.075 53 H CA 1.497 57.602 56.048 0.095 0.000 1.342 53 H CB -0.160 29.669 29.762 0.111 0.000 1.395 53 H HN 0.335 nan 8.280 nan 0.000 0.530 54 R N 0.232 120.867 120.500 0.224 0.000 2.070 54 R HA -0.102 4.238 4.340 -0.000 0.000 0.233 54 R C 2.585 178.908 176.300 0.039 0.000 1.137 54 R CA 1.432 57.610 56.100 0.129 0.000 0.945 54 R CB -0.709 29.635 30.300 0.073 0.000 0.845 54 R HN 0.388 nan 8.270 nan 0.000 0.430 55 G N 1.895 110.717 108.800 0.037 0.000 2.513 55 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 55 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 55 G C 1.374 176.259 174.900 -0.025 0.000 1.160 55 G CA 0.997 46.103 45.100 0.010 0.000 0.767 55 G HN 0.363 nan 8.290 nan 0.000 0.571 56 L N 0.688 121.874 121.223 -0.061 0.000 1.990 56 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 56 L C 2.773 179.575 176.870 -0.114 0.000 1.072 56 L CA 1.656 56.425 54.840 -0.117 0.000 0.755 56 L CB -0.614 41.300 42.059 -0.242 0.000 0.889 56 L HN 0.263 nan 8.230 nan 0.000 0.432 57 L N -1.479 119.668 121.223 -0.127 0.000 2.042 57 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 57 L C 2.625 179.478 176.870 -0.029 0.000 1.076 57 L CA 1.922 56.725 54.840 -0.062 0.000 0.749 57 L CB -0.592 41.466 42.059 -0.002 0.000 0.893 57 L HN 0.402 nan 8.230 nan 0.000 0.432 58 M N -0.956 118.632 119.600 -0.021 0.000 2.067 58 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 58 M C 2.478 178.767 176.300 -0.018 0.000 1.069 58 M CA 1.873 57.165 55.300 -0.013 0.000 1.117 58 M CB -0.408 32.187 32.600 -0.008 0.000 1.334 58 M HN 0.227 nan 8.290 nan 0.000 0.407 59 M N -0.302 119.284 119.600 -0.024 0.000 2.108 59 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 59 M C 2.113 178.400 176.300 -0.022 0.000 1.071 59 M CA 1.447 56.732 55.300 -0.024 0.000 1.093 59 M CB -0.812 31.771 32.600 -0.028 0.000 1.345 59 M HN 0.177 nan 8.290 nan 0.000 0.403 60 V N -0.087 119.811 119.914 -0.026 0.000 2.453 60 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 60 V C 2.624 178.713 176.094 -0.008 0.000 1.048 60 V CA 1.925 64.214 62.300 -0.018 0.000 1.049 60 V CB -1.560 30.249 31.823 -0.023 0.000 0.672 60 V HN 0.605 nan 8.190 nan 0.000 0.457 61 G N -0.502 108.293 108.800 -0.008 0.000 2.433 61 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.216 61 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.216 61 G C 1.499 176.397 174.900 -0.002 0.000 1.186 61 G CA 1.169 46.268 45.100 -0.002 0.000 0.779 61 G HN 0.478 nan 8.290 nan 0.000 0.543 62 Q N 0.311 120.107 119.800 -0.007 0.000 2.077 62 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 62 Q C 2.518 178.516 176.000 -0.003 0.000 0.989 62 Q CA 2.060 57.857 55.803 -0.009 0.000 0.853 62 Q CB -0.373 28.356 28.738 -0.014 0.000 0.907 62 Q HN 0.524 nan 8.270 nan 0.000 0.418 63 R N -0.385 120.113 120.500 -0.003 0.000 2.096 63 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 63 R C 2.421 178.734 176.300 0.022 0.000 1.127 63 R CA 1.433 57.535 56.100 0.003 0.000 0.968 63 R CB -0.219 30.077 30.300 -0.006 0.000 0.861 63 R HN 0.276 nan 8.270 nan 0.000 0.440 64 R N 0.332 120.843 120.500 0.019 0.000 2.083 64 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 64 R C 1.999 178.320 176.300 0.035 0.000 1.137 64 R CA 1.878 57.996 56.100 0.029 0.000 0.951 64 R CB -0.083 30.228 30.300 0.019 0.000 0.851 64 R HN 0.073 nan 8.270 nan 0.000 0.434 65 R N 0.461 120.976 120.500 0.025 0.000 2.088 65 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 65 R C 2.294 178.634 176.300 0.067 0.000 1.136 65 R CA 1.504 57.623 56.100 0.030 0.000 0.926 65 R CB -1.105 29.198 30.300 0.005 0.000 0.837 65 R HN 0.149 nan 8.270 nan 0.000 0.429 66 L N 0.472 121.731 121.223 0.060 0.000 1.997 66 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 66 L C 2.308 179.266 176.870 0.147 0.000 1.074 66 L CA 1.717 56.622 54.840 0.108 0.000 0.763 66 L CB -0.908 41.187 42.059 0.060 0.000 0.890 66 L HN 0.171 nan 8.230 nan 0.000 0.434 67 L N -1.319 119.970 121.223 0.110 0.000 2.012 67 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 67 L C 2.821 179.723 176.870 0.054 0.000 1.073 67 L CA 1.415 56.347 54.840 0.154 0.000 0.748 67 L CB -0.417 41.753 42.059 0.186 0.000 0.891 67 L HN 0.261 nan 8.230 nan 0.000 0.431 68 R N -1.098 119.415 120.500 0.023 0.000 2.096 68 R HA -0.246 4.094 4.340 -0.000 0.000 0.235 68 R C 2.449 178.723 176.300 -0.044 0.000 1.127 68 R CA 1.711 57.777 56.100 -0.056 0.000 0.968 68 R CB -0.397 29.898 30.300 -0.009 0.000 0.861 68 R HN 0.291 nan 8.270 nan 0.000 0.440 69 Y N 1.269 121.528 120.300 -0.069 0.000 2.070 69 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 69 Y C 1.935 177.797 175.900 -0.063 0.000 1.148 69 Y CA 1.784 59.850 58.100 -0.055 0.000 1.125 69 Y CB -0.769 37.673 38.460 -0.029 0.000 0.975 69 Y HN 0.149 nan 8.280 nan 0.000 0.492 70 L N 1.117 122.202 121.223 -0.230 0.000 2.189 70 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 70 L C 2.335 179.038 176.870 -0.279 0.000 1.097 70 L CA 2.420 57.096 54.840 -0.272 0.000 0.764 70 L CB -1.088 40.979 42.059 0.014 0.000 0.900 70 L HN 0.579 nan 8.230 nan 0.000 0.436 71 Q N -0.615 118.951 119.800 -0.390 0.000 2.245 71 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 71 Q C 2.225 178.037 176.000 -0.314 0.000 0.955 71 Q CA 0.947 56.434 55.803 -0.527 0.000 0.870 71 Q CB -0.026 28.159 28.738 -0.923 0.000 0.945 71 Q HN 0.585 nan 8.270 nan 0.000 0.461 72 R N -0.390 119.945 120.500 -0.276 0.000 2.310 72 R HA -0.005 4.335 4.340 -0.000 0.000 0.202 72 R C 1.136 177.309 176.300 -0.212 0.000 0.933 72 R CA 0.333 56.319 56.100 -0.191 0.000 1.054 72 R CB 0.441 30.669 30.300 -0.120 0.000 0.985 72 R HN 0.169 nan 8.270 nan 0.000 0.489 73 E N 0.051 120.067 120.200 -0.306 0.000 2.176 73 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 73 E C -0.428 176.074 176.600 -0.164 0.000 0.947 73 E CA 0.710 56.937 56.400 -0.289 0.000 0.960 73 E CB 0.359 29.755 29.700 -0.506 0.000 1.002 73 E HN 0.132 nan 8.360 nan 0.000 0.479 74 D N 0.763 121.077 120.400 -0.145 0.000 2.429 74 D HA 0.132 4.772 4.640 -0.000 0.000 0.255 74 D C -2.057 174.236 176.300 -0.012 0.000 1.257 74 D CA -1.566 52.398 54.000 -0.060 0.000 0.890 74 D CB 1.244 42.024 40.800 -0.033 0.000 1.267 74 D HN -0.150 nan 8.370 nan 0.000 0.521 75 P HA -0.179 nan 4.420 nan 0.000 0.226 75 P C 1.000 178.374 177.300 0.125 0.000 1.146 75 P CA 0.679 63.811 63.100 0.054 0.000 0.773 75 P CB 0.653 32.350 31.700 -0.005 0.000 0.772 76 E N 2.459 122.698 120.200 0.066 0.000 1.998 76 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 76 E C 2.171 178.810 176.600 0.066 0.000 1.003 76 E CA 1.641 58.075 56.400 0.056 0.000 0.829 76 E CB -0.799 28.920 29.700 0.032 0.000 0.777 76 E HN 0.238 nan 8.360 nan 0.000 0.460 77 R N -0.295 120.242 120.500 0.062 0.000 2.323 77 R HA -0.066 4.274 4.340 -0.000 0.000 0.198 77 R C 2.023 178.360 176.300 0.063 0.000 0.988 77 R CA 0.817 56.948 56.100 0.052 0.000 1.041 77 R CB -0.619 29.710 30.300 0.047 0.000 0.926 77 R HN 0.315 nan 8.270 nan 0.000 0.476 78 Y N 2.436 122.723 120.300 -0.022 0.000 2.114 78 Y HA -0.005 4.545 4.550 0.000 0.000 0.284 78 Y C 1.924 177.815 175.900 -0.014 0.000 1.119 78 Y CA 1.170 59.254 58.100 -0.028 0.000 1.108 78 Y CB -0.101 38.336 38.460 -0.039 0.000 0.995 78 Y HN -0.142 nan 8.280 nan 0.000 0.491 79 R N 0.393 120.821 120.500 -0.121 0.000 2.316 79 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 79 R C 2.155 178.360 176.300 -0.158 0.000 1.137 79 R CA 0.839 56.826 56.100 -0.188 0.000 1.012 79 R CB -0.443 29.857 30.300 -0.000 0.000 0.859 79 R HN 0.509 nan 8.270 nan 0.000 0.474 80 A N 0.912 123.670 122.820 -0.104 0.000 1.862 80 A HA -0.047 4.273 4.320 -0.000 0.000 0.211 80 A C 1.967 179.511 177.584 -0.066 0.000 1.220 80 A CA 0.269 52.275 52.037 -0.052 0.000 0.616 80 A CB -0.440 18.558 19.000 -0.002 0.000 0.878 80 A HN 0.210 nan 8.150 nan 0.000 0.453 81 L N 0.157 121.328 121.223 -0.087 0.000 2.051 81 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 81 L C 2.082 178.864 176.870 -0.146 0.000 1.076 81 L CA 1.892 56.675 54.840 -0.093 0.000 0.758 81 L CB -0.454 41.534 42.059 -0.118 0.000 0.890 81 L HN 0.472 nan 8.230 nan 0.000 0.433 82 I N -0.189 120.222 120.570 -0.264 0.000 2.113 82 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 82 I C 2.415 178.456 176.117 -0.126 0.000 1.070 82 I CA 2.113 63.267 61.300 -0.244 0.000 1.332 82 I CB -0.696 37.071 38.000 -0.389 0.000 1.044 82 I HN 0.616 nan 8.210 nan 0.000 0.402 83 E N 1.020 121.155 120.200 -0.108 0.000 2.097 83 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 83 E C 1.770 178.366 176.600 -0.007 0.000 1.000 83 E CA 1.452 57.822 56.400 -0.050 0.000 0.804 83 E CB -0.106 29.569 29.700 -0.041 0.000 0.740 83 E HN 0.451 nan 8.360 nan 0.000 0.454 84 K N -0.274 120.141 120.400 0.025 0.000 2.611 84 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 84 K C 0.867 177.545 176.600 0.130 0.000 1.026 84 K CA 0.224 56.576 56.287 0.108 0.000 1.063 84 K CB 0.258 32.902 32.500 0.239 0.000 0.839 84 K HN 0.259 nan 8.250 nan 0.000 0.505 85 L N -1.694 119.553 121.223 0.040 0.000 3.927 85 L HA 0.142 4.482 4.340 -0.000 0.000 0.374 85 L C 0.215 177.082 176.870 -0.004 0.000 1.168 85 L CA -0.293 54.560 54.840 0.022 0.000 1.318 85 L CB 1.198 43.236 42.059 -0.036 0.000 1.640 85 L HN 0.183 nan 8.230 nan 0.000 0.634 86 G N 2.349 111.141 108.800 -0.014 0.000 2.331 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 86 G C -0.512 174.374 174.900 -0.023 0.000 0.879 86 G CA 0.453 45.543 45.100 -0.017 0.000 1.287 86 G HN 0.252 nan 8.290 nan 0.000 0.383 87 I N 0.650 121.198 120.570 -0.037 0.000 3.279 87 I HA 0.647 4.817 4.170 -0.000 0.000 0.315 87 I C 0.524 176.628 176.117 -0.021 0.000 1.187 87 I CA -1.533 59.749 61.300 -0.030 0.000 0.953 87 I CB 1.981 39.957 38.000 -0.040 0.000 1.279 87 I HN 0.497 nan 8.210 nan 0.000 0.465 88 R N 1.444 121.944 120.500 -0.001 0.000 2.448 88 R HA -0.095 4.245 4.340 -0.000 0.000 0.336 88 R C -0.555 175.752 176.300 0.012 0.000 1.038 88 R CA 0.444 56.554 56.100 0.016 0.000 0.804 88 R CB -1.595 28.726 30.300 0.034 0.000 2.350 88 R HN 1.003 nan 8.270 nan 0.000 0.484 89 G N 0.000 108.808 108.800 0.013 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925