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 2wh3_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 -0.043 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 I N 0.932 121.488 120.570 -0.023 0.000 2.411 3 I HA 0.412 4.582 4.170 -0.000 0.000 0.284 3 I C 0.009 176.120 176.117 -0.011 0.000 1.012 3 I CA -0.550 60.742 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 0.354 nan 8.210 nan 0.000 0.448 4 T N 2.597 117.147 114.554 -0.007 0.000 2.853 4 T HA 0.144 4.494 4.350 -0.000 0.000 0.298 4 T C 1.286 175.985 174.700 -0.003 0.000 0.978 4 T CA -0.505 61.592 62.100 -0.005 0.000 1.152 4 T CB 0.846 69.712 68.868 -0.004 0.000 0.914 4 T HN 0.831 nan 8.240 nan 0.000 0.539 5 K N 2.337 122.735 120.400 -0.003 0.000 2.286 5 K HA -0.221 4.099 4.320 -0.000 0.000 0.203 5 K C 1.418 178.019 176.600 0.002 0.000 1.045 5 K CA 1.708 57.994 56.287 -0.001 0.000 0.935 5 K CB -0.163 32.336 32.500 -0.001 0.000 0.737 5 K HN 0.756 nan 8.250 nan 0.000 0.460 6 E N 0.895 121.096 120.200 0.001 0.000 2.230 6 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 6 E C 1.863 178.465 176.600 0.003 0.000 0.987 6 E CA 0.602 57.003 56.400 0.002 0.000 0.841 6 E CB 0.145 29.845 29.700 0.000 0.000 0.783 6 E HN 0.494 nan 8.360 nan 0.000 0.481 7 E N 1.538 121.740 120.200 0.004 0.000 2.230 7 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 7 E C 1.961 178.568 176.600 0.012 0.000 0.987 7 E CA 0.521 56.925 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 0.109 120.516 120.400 0.011 0.000 2.025 8 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 8 K C 2.265 178.878 176.600 0.021 0.000 1.049 8 K CA 1.305 57.601 56.287 0.016 0.000 0.933 8 K CB 0.131 32.636 32.500 0.008 0.000 0.714 8 K HN 0.008 nan 8.250 nan 0.000 0.438 9 Q N 1.177 120.985 119.800 0.014 0.000 2.045 9 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 9 Q C 1.977 177.986 176.000 0.016 0.000 0.991 9 Q CA 1.813 57.624 55.803 0.014 0.000 0.851 9 Q CB -0.511 28.232 28.738 0.008 0.000 0.911 9 Q HN 0.229 nan 8.270 nan 0.000 0.418 10 K N 0.660 121.066 120.400 0.011 0.000 2.077 10 K HA -0.178 4.142 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 1.805 58.093 56.287 0.003 0.000 0.929 10 K CB -0.492 32.008 32.500 0.002 0.000 0.715 10 K HN 0.072 nan 8.250 nan 0.000 0.451 11 V N 1.081 121.023 119.914 0.047 0.000 2.237 11 V HA -0.274 3.845 4.120 -0.000 0.000 0.245 11 V C 2.360 178.546 176.094 0.154 0.000 1.046 11 V CA 2.267 64.636 62.300 0.116 0.000 1.007 11 V CB -0.510 31.384 31.823 0.118 0.000 0.638 11 V HN 0.352 nan 8.190 nan 0.000 0.445 12 I N -0.016 120.613 120.570 0.099 0.000 2.091 12 I HA -0.434 3.736 4.170 -0.000 0.000 0.240 12 I C 2.761 178.917 176.117 0.066 0.000 1.046 12 I CA 2.199 63.548 61.300 0.082 0.000 1.306 12 I CB -0.617 37.403 38.000 0.033 0.000 1.018 12 I HN 0.410 nan 8.210 nan 0.000 0.404 13 Q N 0.026 119.838 119.800 0.020 0.000 2.226 13 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 13 Q C 2.078 178.036 176.000 -0.070 0.000 0.975 13 Q CA 1.324 57.119 55.803 -0.015 0.000 0.866 13 Q CB -0.153 28.573 28.738 -0.020 0.000 0.915 13 Q HN 0.380 nan 8.270 nan 0.000 0.440 14 E N -0.221 119.910 120.200 -0.114 0.000 2.118 14 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 14 E C 0.335 176.560 176.600 -0.626 0.000 0.992 14 E CA 1.340 57.513 56.400 -0.379 0.000 0.804 14 E CB 0.173 29.603 29.700 -0.449 0.000 0.741 14 E HN 0.252 nan 8.360 nan 0.000 0.458 15 F N -1.210 118.719 119.950 -0.036 0.000 2.186 15 F HA 0.592 5.118 4.527 -0.000 0.000 0.195 15 F C 0.275 176.034 175.800 -0.069 0.000 1.284 15 F CA -0.330 57.643 58.000 -0.045 0.000 1.259 15 F CB -0.702 38.270 39.000 -0.046 0.000 1.795 15 F HN -0.180 nan 8.300 nan 0.000 0.270 16 A N 1.189 124.096 122.820 0.145 0.000 1.478 16 A HA -0.163 4.157 4.320 -0.000 0.000 0.209 16 A C 1.091 178.598 177.584 -0.128 0.000 1.187 16 A CA 0.095 52.086 52.037 -0.077 0.000 0.583 16 A CB -0.714 18.224 19.000 -0.102 0.000 1.272 16 A HN 0.556 nan 8.150 nan 0.000 0.177 17 R N 0.336 120.708 120.500 -0.213 0.000 2.204 17 R HA -0.133 4.207 4.340 -0.000 0.000 0.253 17 R C 0.681 177.001 176.300 0.033 0.000 1.172 17 R CA 2.485 58.529 56.100 -0.093 0.000 0.994 17 R CB -1.118 29.143 30.300 -0.065 0.000 0.874 17 R HN 1.311 nan 8.270 nan 0.000 0.462 18 F N -3.983 115.994 119.950 0.044 0.000 2.713 18 F HA 0.542 5.068 4.527 -0.000 0.000 0.311 18 F C -2.965 172.852 175.800 0.029 0.000 1.141 18 F CA -3.764 54.254 58.000 0.031 0.000 0.939 18 F CB 0.356 39.371 39.000 0.026 0.000 1.325 18 F HN -0.351 nan 8.300 nan 0.000 0.453 19 P HA 0.255 nan 4.420 nan 0.000 0.264 19 P C 0.700 178.143 177.300 0.239 0.000 1.173 19 P CA 2.435 65.651 63.100 0.193 0.000 0.761 19 P CB 0.386 32.178 31.700 0.154 0.000 0.794 20 G N 3.281 112.150 108.800 0.114 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 0.028 174.936 174.900 0.013 0.000 1.256 20 G CA 0.485 45.645 45.100 0.100 0.000 0.974 20 G HN 0.748 nan 8.290 nan 0.000 0.551 21 D N 0.603 121.011 120.400 0.014 0.000 2.890 21 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 21 D C 1.566 177.783 176.300 -0.138 0.000 1.207 21 D CA 2.253 56.088 54.000 -0.276 0.000 0.764 21 D CB -1.196 39.039 40.800 -0.942 0.000 0.948 21 D HN 1.396 nan 8.370 nan 0.000 0.404 22 T N -1.273 113.261 114.554 -0.034 0.000 2.962 22 T HA 0.184 4.533 4.350 -0.000 0.000 0.270 22 T C 1.330 176.011 174.700 -0.031 0.000 1.088 22 T CA 0.868 62.955 62.100 -0.020 0.000 1.127 22 T CB 0.293 69.165 68.868 0.007 0.000 0.883 22 T HN 0.415 nan 8.240 nan 0.000 0.493 23 G N 0.214 108.991 108.800 -0.039 0.000 3.019 23 G HA2 0.526 4.486 3.960 -0.000 0.000 0.152 23 G HA3 0.526 4.486 3.960 -0.000 0.000 0.152 23 G C -0.290 174.574 174.900 -0.061 0.000 1.320 23 G CA -0.094 44.986 45.100 -0.033 0.000 1.013 23 G HN 0.871 nan 8.290 nan 0.000 0.593 24 S N -3.875 111.805 115.700 -0.034 0.000 3.345 24 S HA -0.136 4.334 4.470 -0.000 0.000 0.804 24 S C 1.142 175.734 174.600 -0.014 0.000 1.022 24 S CA 0.744 58.926 58.200 -0.029 0.000 1.189 24 S CB -1.279 61.861 63.200 -0.100 0.000 0.797 24 S HN 1.046 nan 8.310 nan 0.000 0.296 25 T N 3.174 117.742 114.554 0.024 0.000 2.571 25 T HA -0.057 4.293 4.350 -0.000 0.000 0.255 25 T C 1.621 176.303 174.700 -0.029 0.000 1.100 25 T CA 1.635 63.758 62.100 0.039 0.000 1.199 25 T CB -0.718 68.215 68.868 0.110 0.000 0.870 25 T HN 0.757 nan 8.240 nan 0.000 0.399 26 E N 0.515 120.687 120.200 -0.046 0.000 2.279 26 E HA -0.166 4.184 4.350 -0.000 0.000 0.205 26 E C 2.149 178.600 176.600 -0.248 0.000 1.028 26 E CA 0.984 57.302 56.400 -0.137 0.000 0.830 26 E CB -0.385 29.265 29.700 -0.082 0.000 0.736 26 E HN 0.245 nan 8.360 nan 0.000 0.478 27 V N 0.819 120.644 119.914 -0.148 0.000 2.283 27 V HA -0.214 3.906 4.120 -0.000 0.000 0.239 27 V C 2.198 178.217 176.094 -0.125 0.000 1.035 27 V CA 1.560 63.778 62.300 -0.138 0.000 1.018 27 V CB -0.461 31.321 31.823 -0.068 0.000 0.658 27 V HN 0.179 nan 8.190 nan 0.000 0.459 28 Q N -0.423 119.330 119.800 -0.079 0.000 2.290 28 Q HA -0.227 4.112 4.340 -0.000 0.000 0.211 28 Q C 2.144 178.099 176.000 -0.075 0.000 0.991 28 Q CA 1.892 57.660 55.803 -0.060 0.000 0.893 28 Q CB -0.370 28.346 28.738 -0.037 0.000 0.913 28 Q HN 0.543 nan 8.270 nan 0.000 0.428 29 V N 0.354 120.203 119.914 -0.107 0.000 2.239 29 V HA -0.245 3.875 4.120 -0.000 0.000 0.242 29 V C 2.235 178.232 176.094 -0.162 0.000 1.038 29 V CA 1.706 63.935 62.300 -0.118 0.000 1.002 29 V CB -1.088 30.657 31.823 -0.131 0.000 0.641 29 V HN 0.435 nan 8.190 nan 0.000 0.449 30 A N -0.116 122.528 122.820 -0.292 0.000 1.884 30 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 30 A C 2.185 179.700 177.584 -0.116 0.000 1.197 30 A CA 2.523 54.379 52.037 -0.302 0.000 0.637 30 A CB -0.906 17.722 19.000 -0.621 0.000 0.827 30 A HN 0.451 nan 8.150 nan 0.000 0.450 31 L N -0.758 120.412 121.223 -0.089 0.000 2.129 31 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 31 L C 2.308 179.158 176.870 -0.034 0.000 1.087 31 L CA 1.573 56.392 54.840 -0.035 0.000 0.757 31 L CB -0.252 41.789 42.059 -0.031 0.000 0.896 31 L HN 0.464 nan 8.230 nan 0.000 0.434 32 L N -2.214 118.980 121.223 -0.049 0.000 2.071 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.201 32 L C 2.304 179.154 176.870 -0.033 0.000 1.076 32 L CA 1.342 56.160 54.840 -0.037 0.000 0.755 32 L CB -0.814 41.222 42.059 -0.038 0.000 0.915 32 L HN 0.154 nan 8.230 nan 0.000 0.445 33 T N 0.851 115.378 114.554 -0.045 0.000 2.684 33 T HA -0.330 4.020 4.350 -0.000 0.000 0.267 33 T C 1.764 176.454 174.700 -0.017 0.000 1.032 33 T CA 2.095 64.174 62.100 -0.035 0.000 1.155 33 T CB -0.456 68.382 68.868 -0.049 0.000 0.857 33 T HN 0.221 nan 8.240 nan 0.000 0.457 34 L N 0.314 121.530 121.223 -0.012 0.000 2.005 34 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 34 L C 2.819 179.687 176.870 -0.004 0.000 1.072 34 L CA 1.490 56.331 54.840 0.002 0.000 0.744 34 L CB -0.205 41.861 42.059 0.011 0.000 0.895 34 L HN 0.060 nan 8.230 nan 0.000 0.433 35 R N -0.240 120.254 120.500 -0.010 0.000 2.127 35 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 35 R C 2.195 178.488 176.300 -0.012 0.000 1.134 35 R CA 1.800 57.892 56.100 -0.013 0.000 0.975 35 R CB -0.490 29.799 30.300 -0.017 0.000 0.865 35 R HN 0.473 nan 8.270 nan 0.000 0.447 36 I N 0.993 121.555 120.570 -0.014 0.000 2.090 36 I HA -0.320 3.850 4.170 -0.000 0.000 0.236 36 I C 1.722 177.835 176.117 -0.006 0.000 1.064 36 I CA 1.654 62.945 61.300 -0.015 0.000 1.324 36 I CB -0.452 37.537 38.000 -0.019 0.000 1.044 36 I HN 0.282 nan 8.210 nan 0.000 0.399 37 N N 0.192 118.891 118.700 -0.001 0.000 2.137 37 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 37 N C 1.960 177.480 175.510 0.017 0.000 1.017 37 N CA 0.783 53.838 53.050 0.007 0.000 0.859 37 N CB -0.098 38.394 38.487 0.008 0.000 1.002 37 N HN 0.247 nan 8.380 nan 0.000 0.428 38 R N 1.326 121.833 120.500 0.013 0.000 2.113 38 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 38 R C 2.268 178.591 176.300 0.040 0.000 1.129 38 R CA 0.848 56.958 56.100 0.017 0.000 0.915 38 R CB -1.366 28.933 30.300 -0.002 0.000 0.837 38 R HN 0.286 nan 8.270 nan 0.000 0.430 39 L N 1.138 122.379 121.223 0.030 0.000 1.978 39 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 39 L C 2.403 179.335 176.870 0.104 0.000 1.075 39 L CA 2.473 57.353 54.840 0.067 0.000 0.767 39 L CB -1.265 40.811 42.059 0.027 0.000 0.890 39 L HN 0.274 nan 8.230 nan 0.000 0.434 40 S N -0.382 115.345 115.700 0.045 0.000 2.377 40 S HA -0.321 4.149 4.470 -0.000 0.000 0.224 40 S C 1.905 176.533 174.600 0.047 0.000 1.042 40 S CA 1.999 60.217 58.200 0.031 0.000 1.086 40 S CB -0.465 62.742 63.200 0.012 0.000 0.995 40 S HN 0.558 nan 8.310 nan 0.000 0.428 41 E N 0.040 120.271 120.200 0.051 0.000 2.169 41 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 41 E C 1.788 178.436 176.600 0.081 0.000 1.016 41 E CA 2.142 58.575 56.400 0.055 0.000 0.817 41 E CB -0.556 29.176 29.700 0.052 0.000 0.736 41 E HN 0.873 nan 8.360 nan 0.000 0.462 42 H N -0.383 118.691 119.070 0.006 0.000 2.276 42 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 42 H C 1.947 177.301 175.328 0.044 0.000 1.073 42 H CA 1.971 58.014 56.048 -0.008 0.000 1.311 42 H CB -0.456 29.265 29.762 -0.069 0.000 1.379 42 H HN 0.194 nan 8.280 nan 0.000 0.494 43 L N 0.334 121.429 121.223 -0.214 0.000 2.127 43 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 43 L C 2.508 179.328 176.870 -0.083 0.000 1.089 43 L CA 1.533 56.255 54.840 -0.196 0.000 0.757 43 L CB -0.506 41.557 42.059 0.006 0.000 0.899 43 L HN 0.329 nan 8.230 nan 0.000 0.434 44 K N -0.365 120.018 120.400 -0.028 0.000 2.520 44 K HA -0.139 4.181 4.320 -0.000 0.000 0.197 44 K C 1.428 178.023 176.600 -0.009 0.000 1.043 44 K CA 0.692 56.978 56.287 -0.002 0.000 0.944 44 K CB 0.236 32.745 32.500 0.015 0.000 0.770 44 K HN 0.174 nan 8.250 nan 0.000 0.480 45 V N -1.473 118.431 119.914 -0.017 0.000 3.134 45 V HA 0.002 4.121 4.120 -0.000 0.000 0.222 45 V C 0.185 176.248 176.094 -0.052 0.000 1.247 45 V CA 0.208 62.511 62.300 0.004 0.000 1.281 45 V CB 0.031 31.924 31.823 0.117 0.000 1.169 45 V HN 0.139 nan 8.190 nan 0.000 0.512 46 H N 1.587 120.498 119.070 -0.263 0.000 3.001 46 H HA 0.213 4.769 4.556 -0.000 0.000 0.248 46 H C 1.349 176.544 175.328 -0.222 0.000 1.663 46 H CA -0.188 55.718 56.048 -0.237 0.000 1.258 46 H CB -0.630 28.960 29.762 -0.286 0.000 1.547 46 H HN 0.335 nan 8.280 nan 0.000 0.557 47 K N 0.448 120.794 120.400 -0.091 0.000 2.242 47 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 47 K C 1.539 178.015 176.600 -0.207 0.000 1.045 47 K CA 1.054 57.281 56.287 -0.100 0.000 0.930 47 K CB 0.170 32.629 32.500 -0.069 0.000 0.726 47 K HN 0.231 nan 8.250 nan 0.000 0.462 48 K N 0.966 121.234 120.400 -0.220 0.000 2.288 48 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 48 K C 0.493 176.812 176.600 -0.468 0.000 1.048 48 K CA 0.537 56.601 56.287 -0.372 0.000 0.956 48 K CB -0.166 32.230 32.500 -0.173 0.000 0.746 48 K HN 0.103 nan 8.250 nan 0.000 0.461 49 D N 1.634 121.916 120.400 -0.198 0.000 2.598 49 D HA -0.065 4.575 4.640 -0.000 0.000 0.231 49 D C 0.997 177.312 176.300 0.024 0.000 1.127 49 D CA 0.199 54.176 54.000 -0.039 0.000 1.126 49 D CB -0.049 40.804 40.800 0.089 0.000 1.124 49 D HN 0.149 nan 8.370 nan 0.000 0.485 50 H N 1.440 120.616 119.070 0.177 0.000 2.353 50 H HA -0.121 4.434 4.556 -0.000 0.000 0.300 50 H C 1.329 176.799 175.328 0.237 0.000 1.090 50 H CA 1.181 57.319 56.048 0.151 0.000 1.327 50 H CB 0.010 29.837 29.762 0.108 0.000 1.383 50 H HN 0.537 nan 8.280 nan 0.000 0.508 51 H N 0.712 119.899 119.070 0.196 0.000 2.251 51 H HA -0.101 4.455 4.556 -0.000 0.000 0.294 51 H C 2.534 177.947 175.328 0.142 0.000 1.078 51 H CA 1.711 57.845 56.048 0.143 0.000 1.246 51 H CB -0.567 29.256 29.762 0.101 0.000 1.358 51 H HN 0.147 nan 8.280 nan 0.000 0.488 52 S N -0.218 115.650 115.700 0.280 0.000 2.420 52 S HA -0.251 4.219 4.470 -0.000 0.000 0.237 52 S C 2.029 176.741 174.600 0.186 0.000 1.023 52 S CA 1.347 59.664 58.200 0.195 0.000 0.991 52 S CB -0.379 62.948 63.200 0.211 0.000 0.792 52 S HN 0.574 nan 8.310 nan 0.000 0.488 53 H N 1.666 120.811 119.070 0.124 0.000 2.423 53 H HA 0.044 4.599 4.556 -0.000 0.000 0.297 53 H C 2.379 177.748 175.328 0.068 0.000 1.075 53 H CA 1.451 57.556 56.048 0.094 0.000 1.342 53 H CB -0.153 29.675 29.762 0.109 0.000 1.395 53 H HN 0.333 nan 8.280 nan 0.000 0.530 54 R N 0.223 120.859 120.500 0.226 0.000 2.073 54 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 54 R C 2.575 178.900 176.300 0.042 0.000 1.134 54 R CA 1.377 57.555 56.100 0.131 0.000 0.952 54 R CB -0.669 29.675 30.300 0.073 0.000 0.850 54 R HN 0.386 nan 8.270 nan 0.000 0.433 55 G N 1.863 110.686 108.800 0.039 0.000 2.469 55 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 55 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 55 G C 1.374 176.261 174.900 -0.022 0.000 1.150 55 G CA 0.958 46.065 45.100 0.012 0.000 0.763 55 G HN 0.360 nan 8.290 nan 0.000 0.561 56 L N 0.661 121.851 121.223 -0.056 0.000 1.990 56 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 56 L C 2.753 179.555 176.870 -0.113 0.000 1.072 56 L CA 1.635 56.408 54.840 -0.113 0.000 0.755 56 L CB -0.566 41.353 42.059 -0.232 0.000 0.889 56 L HN 0.257 nan 8.230 nan 0.000 0.432 57 L N -1.507 119.641 121.223 -0.124 0.000 2.042 57 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 57 L C 2.613 179.466 176.870 -0.029 0.000 1.076 57 L CA 1.853 56.655 54.840 -0.063 0.000 0.749 57 L CB -0.575 41.481 42.059 -0.004 0.000 0.893 57 L HN 0.394 nan 8.230 nan 0.000 0.432 58 M N -0.915 118.673 119.600 -0.021 0.000 2.059 58 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 58 M C 2.479 178.768 176.300 -0.018 0.000 1.072 58 M CA 1.873 57.166 55.300 -0.013 0.000 1.117 58 M CB -0.406 32.190 32.600 -0.008 0.000 1.320 58 M HN 0.220 nan 8.290 nan 0.000 0.408 59 M N -0.288 119.298 119.600 -0.023 0.000 2.108 59 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 59 M C 2.106 178.392 176.300 -0.022 0.000 1.071 59 M CA 1.437 56.722 55.300 -0.023 0.000 1.093 59 M CB -0.822 31.761 32.600 -0.027 0.000 1.345 59 M HN 0.180 nan 8.290 nan 0.000 0.403 60 V N -0.094 119.805 119.914 -0.026 0.000 2.453 60 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 60 V C 2.630 178.719 176.094 -0.009 0.000 1.048 60 V CA 1.928 64.217 62.300 -0.019 0.000 1.049 60 V CB -1.567 30.241 31.823 -0.024 0.000 0.672 60 V HN 0.602 nan 8.190 nan 0.000 0.457 61 G N -0.491 108.304 108.800 -0.009 0.000 2.459 61 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.217 61 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.217 61 G C 1.499 176.398 174.900 -0.002 0.000 1.183 61 G CA 1.182 46.280 45.100 -0.003 0.000 0.776 61 G HN 0.479 nan 8.290 nan 0.000 0.552 62 Q N 0.293 120.088 119.800 -0.007 0.000 2.096 62 Q HA -0.128 4.211 4.340 -0.000 0.000 0.208 62 Q C 2.518 178.516 176.000 -0.003 0.000 0.993 62 Q CA 2.066 57.863 55.803 -0.009 0.000 0.862 62 Q CB -0.366 28.363 28.738 -0.014 0.000 0.915 62 Q HN 0.526 nan 8.270 nan 0.000 0.416 63 R N -0.391 120.107 120.500 -0.003 0.000 2.096 63 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 63 R C 2.422 178.735 176.300 0.022 0.000 1.127 63 R CA 1.426 57.528 56.100 0.003 0.000 0.968 63 R CB -0.222 30.074 30.300 -0.006 0.000 0.861 63 R HN 0.275 nan 8.270 nan 0.000 0.440 64 R N 0.334 120.845 120.500 0.019 0.000 2.096 64 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 64 R C 1.990 178.311 176.300 0.034 0.000 1.139 64 R CA 1.881 57.998 56.100 0.029 0.000 0.952 64 R CB -0.079 30.233 30.300 0.019 0.000 0.854 64 R HN 0.074 nan 8.270 nan 0.000 0.436 65 R N 0.443 120.958 120.500 0.025 0.000 2.088 65 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 65 R C 2.294 178.634 176.300 0.066 0.000 1.136 65 R CA 1.473 57.591 56.100 0.030 0.000 0.926 65 R CB -1.093 29.209 30.300 0.004 0.000 0.837 65 R HN 0.144 nan 8.270 nan 0.000 0.429 66 L N 0.486 121.745 121.223 0.059 0.000 2.010 66 L HA -0.230 4.110 4.340 -0.000 0.000 0.219 66 L C 2.306 179.264 176.870 0.147 0.000 1.077 66 L CA 1.726 56.630 54.840 0.107 0.000 0.773 66 L CB -0.914 41.181 42.059 0.059 0.000 0.892 66 L HN 0.170 nan 8.230 nan 0.000 0.436 67 L N -1.323 119.966 121.223 0.110 0.000 2.012 67 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 67 L C 2.818 179.720 176.870 0.053 0.000 1.073 67 L CA 1.419 56.352 54.840 0.153 0.000 0.748 67 L CB -0.424 41.748 42.059 0.187 0.000 0.891 67 L HN 0.262 nan 8.230 nan 0.000 0.431 68 R N -1.080 119.434 120.500 0.023 0.000 2.096 68 R HA -0.247 4.093 4.340 -0.000 0.000 0.235 68 R C 2.453 178.728 176.300 -0.042 0.000 1.127 68 R CA 1.712 57.779 56.100 -0.055 0.000 0.968 68 R CB -0.394 29.901 30.300 -0.008 0.000 0.861 68 R HN 0.295 nan 8.270 nan 0.000 0.440 69 Y N 1.230 121.488 120.300 -0.069 0.000 2.089 69 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 69 Y C 1.920 177.782 175.900 -0.064 0.000 1.139 69 Y CA 1.754 59.821 58.100 -0.056 0.000 1.123 69 Y CB -0.725 37.717 38.460 -0.029 0.000 0.980 69 Y HN 0.150 nan 8.280 nan 0.000 0.493 70 L N 1.090 122.177 121.223 -0.226 0.000 2.189 70 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 70 L C 2.326 179.028 176.870 -0.280 0.000 1.097 70 L CA 2.366 57.042 54.840 -0.273 0.000 0.764 70 L CB -1.066 41.000 42.059 0.011 0.000 0.900 70 L HN 0.567 nan 8.230 nan 0.000 0.436 71 Q N -0.605 118.958 119.800 -0.394 0.000 2.245 71 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 71 Q C 2.216 178.025 176.000 -0.318 0.000 0.955 71 Q CA 0.902 56.384 55.803 -0.535 0.000 0.870 71 Q CB -0.017 28.162 28.738 -0.932 0.000 0.945 71 Q HN 0.581 nan 8.270 nan 0.000 0.461 72 R N -0.386 119.948 120.500 -0.276 0.000 2.310 72 R HA -0.004 4.336 4.340 -0.000 0.000 0.202 72 R C 1.131 177.305 176.300 -0.211 0.000 0.933 72 R CA 0.334 56.320 56.100 -0.190 0.000 1.054 72 R CB 0.443 30.672 30.300 -0.117 0.000 0.985 72 R HN 0.168 nan 8.270 nan 0.000 0.489 73 E N 0.053 120.068 120.200 -0.307 0.000 2.176 73 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 73 E C -0.426 176.074 176.600 -0.165 0.000 0.947 73 E CA 0.708 56.935 56.400 -0.290 0.000 0.960 73 E CB 0.355 29.750 29.700 -0.508 0.000 1.002 73 E HN 0.133 nan 8.360 nan 0.000 0.479 74 D N 0.786 121.098 120.400 -0.147 0.000 2.429 74 D HA 0.133 4.773 4.640 -0.000 0.000 0.255 74 D C -2.052 174.240 176.300 -0.013 0.000 1.257 74 D CA -1.570 52.393 54.000 -0.062 0.000 0.890 74 D CB 1.243 42.022 40.800 -0.035 0.000 1.267 74 D HN -0.150 nan 8.370 nan 0.000 0.521 75 P HA -0.180 nan 4.420 nan 0.000 0.226 75 P C 1.001 178.377 177.300 0.126 0.000 1.146 75 P CA 0.685 63.817 63.100 0.054 0.000 0.773 75 P CB 0.650 32.348 31.700 -0.004 0.000 0.772 76 E N 2.449 122.688 120.200 0.066 0.000 1.998 76 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 76 E C 2.168 178.807 176.600 0.065 0.000 1.003 76 E CA 1.634 58.067 56.400 0.056 0.000 0.829 76 E CB -0.801 28.919 29.700 0.032 0.000 0.777 76 E HN 0.238 nan 8.360 nan 0.000 0.460 77 R N -0.293 120.244 120.500 0.061 0.000 2.323 77 R HA -0.064 4.276 4.340 -0.000 0.000 0.198 77 R C 2.007 178.345 176.300 0.064 0.000 0.988 77 R CA 0.799 56.930 56.100 0.052 0.000 1.041 77 R CB -0.612 29.716 30.300 0.047 0.000 0.926 77 R HN 0.313 nan 8.270 nan 0.000 0.476 78 Y N 2.432 122.719 120.300 -0.022 0.000 2.114 78 Y HA -0.003 4.547 4.550 0.000 0.000 0.284 78 Y C 1.909 177.800 175.900 -0.015 0.000 1.119 78 Y CA 1.169 59.252 58.100 -0.028 0.000 1.108 78 Y CB -0.105 38.332 38.460 -0.039 0.000 0.995 78 Y HN -0.140 nan 8.280 nan 0.000 0.491 79 R N 0.406 120.830 120.500 -0.126 0.000 2.316 79 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 79 R C 2.141 178.346 176.300 -0.159 0.000 1.137 79 R CA 0.818 56.801 56.100 -0.194 0.000 1.012 79 R CB -0.440 29.858 30.300 -0.003 0.000 0.859 79 R HN 0.508 nan 8.270 nan 0.000 0.474 80 A N 0.930 123.687 122.820 -0.105 0.000 1.862 80 A HA -0.047 4.273 4.320 -0.000 0.000 0.211 80 A C 1.965 179.509 177.584 -0.066 0.000 1.220 80 A CA 0.262 52.267 52.037 -0.053 0.000 0.616 80 A CB -0.454 18.544 19.000 -0.002 0.000 0.878 80 A HN 0.211 nan 8.150 nan 0.000 0.453 81 L N 0.163 121.335 121.223 -0.085 0.000 2.051 81 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 81 L C 2.084 178.868 176.870 -0.143 0.000 1.076 81 L CA 1.917 56.703 54.840 -0.090 0.000 0.758 81 L CB -0.453 41.538 42.059 -0.114 0.000 0.890 81 L HN 0.474 nan 8.230 nan 0.000 0.433 82 I N -0.188 120.226 120.570 -0.260 0.000 2.113 82 I HA -0.300 3.870 4.170 -0.000 0.000 0.238 82 I C 2.416 178.459 176.117 -0.125 0.000 1.070 82 I CA 2.124 63.280 61.300 -0.241 0.000 1.332 82 I CB -0.706 37.060 38.000 -0.390 0.000 1.044 82 I HN 0.620 nan 8.210 nan 0.000 0.402 83 E N 1.018 121.153 120.200 -0.108 0.000 2.097 83 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 83 E C 1.778 178.374 176.600 -0.007 0.000 1.000 83 E CA 1.452 57.822 56.400 -0.050 0.000 0.804 83 E CB -0.109 29.566 29.700 -0.041 0.000 0.740 83 E HN 0.451 nan 8.360 nan 0.000 0.454 84 K N -0.279 120.135 120.400 0.025 0.000 2.611 84 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 84 K C 0.863 177.541 176.600 0.130 0.000 1.026 84 K CA 0.232 56.583 56.287 0.108 0.000 1.063 84 K CB 0.255 32.898 32.500 0.238 0.000 0.839 84 K HN 0.259 nan 8.250 nan 0.000 0.505 85 L N -1.687 119.560 121.223 0.041 0.000 3.888 85 L HA 0.142 4.482 4.340 -0.000 0.000 0.369 85 L C 0.208 177.076 176.870 -0.003 0.000 1.200 85 L CA -0.297 54.557 54.840 0.023 0.000 1.268 85 L CB 1.207 43.245 42.059 -0.035 0.000 1.573 85 L HN 0.179 nan 8.230 nan 0.000 0.632 86 G N 2.340 111.132 108.800 -0.014 0.000 2.330 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 86 G C -0.511 174.375 174.900 -0.023 0.000 0.818 86 G CA 0.457 45.547 45.100 -0.017 0.000 1.189 86 G HN 0.253 nan 8.290 nan 0.000 0.337 87 I N 0.653 121.201 120.570 -0.038 0.000 3.279 87 I HA 0.646 4.816 4.170 -0.000 0.000 0.315 87 I C 0.523 176.627 176.117 -0.022 0.000 1.187 87 I CA -1.536 59.746 61.300 -0.030 0.000 0.953 87 I CB 1.978 39.954 38.000 -0.040 0.000 1.279 87 I HN 0.497 nan 8.210 nan 0.000 0.465 88 R N 1.442 121.941 120.500 -0.002 0.000 2.448 88 R HA -0.094 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 0.449 56.559 56.100 0.016 0.000 0.804 88 R CB -1.597 28.723 30.300 0.033 0.000 2.350 88 R HN 1.005 nan 8.270 nan 0.000 0.484 89 G N 0.000 108.807 108.800 0.012 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 45.106 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925