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 2o5i_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 E N 0.792 120.961 120.200 -0.052 0.000 2.250 3 E HA 0.558 4.908 4.350 0.000 0.000 0.269 3 E C -2.446 174.113 176.600 -0.068 0.000 1.018 3 E CA -1.652 54.715 56.400 -0.056 0.000 0.873 3 E CB 0.206 29.865 29.700 -0.068 0.000 1.134 3 E HN 0.324 nan 8.360 nan 0.000 0.403 4 P HA 0.038 nan 4.420 nan 0.000 0.262 4 P C 0.128 177.382 177.300 -0.078 0.000 1.182 4 P CA 0.386 63.454 63.100 -0.053 0.000 0.761 4 P CB 0.244 31.922 31.700 -0.036 0.000 0.795 5 G N 3.402 112.160 108.800 -0.070 0.000 2.318 5 G HA2 -0.297 3.663 3.960 0.000 0.000 0.272 5 G HA3 -0.297 3.663 3.960 0.000 0.000 0.272 5 G C 0.927 175.743 174.900 -0.141 0.000 0.845 5 G CA 0.191 45.243 45.100 -0.080 0.000 1.153 5 G HN 0.571 nan 8.290 nan 0.000 0.460 6 I N -0.299 120.144 120.570 -0.213 0.000 2.315 6 I HA -0.052 4.118 4.170 0.000 0.000 0.248 6 I C 2.089 177.920 176.117 -0.477 0.000 1.117 6 I CA 1.698 62.744 61.300 -0.424 0.000 1.404 6 I CB -0.061 37.624 38.000 -0.526 0.000 1.071 6 I HN 0.337 nan 8.210 nan 0.000 0.419 7 D N 0.771 121.036 120.400 -0.225 0.000 2.084 7 D HA -0.206 4.434 4.640 0.000 0.000 0.194 7 D C 2.120 178.424 176.300 0.007 0.000 0.990 7 D CA 1.410 55.386 54.000 -0.039 0.000 0.826 7 D CB -0.177 40.629 40.800 0.010 0.000 0.971 7 D HN 0.400 nan 8.370 nan 0.000 0.453 8 K N 0.585 120.969 120.400 -0.025 0.000 2.034 8 K HA -0.163 4.157 4.320 0.000 0.000 0.214 8 K C 2.427 179.037 176.600 0.016 0.000 1.051 8 K CA 0.847 57.136 56.287 0.003 0.000 0.931 8 K CB -0.373 32.122 32.500 -0.009 0.000 0.715 8 K HN 0.102 nan 8.250 nan 0.000 0.446 9 L N 0.208 121.405 121.223 -0.043 0.000 1.970 9 L HA -0.202 4.138 4.340 0.000 0.000 0.212 9 L C 2.433 179.345 176.870 0.069 0.000 1.071 9 L CA 1.579 56.394 54.840 -0.042 0.000 0.751 9 L CB -0.446 41.520 42.059 -0.155 0.000 0.889 9 L HN 0.197 nan 8.230 nan 0.000 0.432 10 F N -0.428 119.493 119.950 -0.048 0.000 2.154 10 F HA -0.273 4.254 4.527 0.000 0.000 0.301 10 F C 2.367 178.141 175.800 -0.043 0.000 1.087 10 F CA 0.610 58.573 58.000 -0.062 0.000 1.274 10 F CB -0.581 38.383 39.000 -0.060 0.000 1.009 10 F HN 0.219 nan 8.300 nan 0.000 0.485 11 G N -0.456 108.458 108.800 0.190 0.000 2.471 11 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 11 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 11 G C 1.421 176.382 174.900 0.102 0.000 1.125 11 G CA 0.288 45.455 45.100 0.112 0.000 0.775 11 G HN 0.287 nan 8.290 nan 0.000 0.548 12 M N 0.243 119.912 119.600 0.116 0.000 2.595 12 M HA 0.170 4.650 4.480 0.000 0.000 0.248 12 M C -0.114 176.304 176.300 0.196 0.000 1.119 12 M CA 0.249 55.651 55.300 0.170 0.000 1.079 12 M CB 0.571 33.294 32.600 0.206 0.000 1.472 12 M HN -0.071 nan 8.290 nan 0.000 0.501 13 V N -0.284 119.687 119.914 0.096 0.000 3.019 13 V HA 0.151 4.271 4.120 0.000 0.000 0.317 13 V C 0.706 176.829 176.094 0.048 0.000 1.094 13 V CA -0.865 61.477 62.300 0.070 0.000 1.000 13 V CB 1.641 33.433 31.823 -0.051 0.000 1.060 13 V HN 0.262 nan 8.190 nan 0.000 0.443 14 D N 0.345 120.776 120.400 0.051 0.000 2.183 14 D HA -0.052 4.588 4.640 0.000 0.000 0.203 14 D C 0.715 176.998 176.300 -0.028 0.000 0.969 14 D CA 0.934 54.947 54.000 0.022 0.000 0.842 14 D CB 0.652 41.477 40.800 0.040 0.000 0.957 14 D HN 0.406 nan 8.370 nan 0.000 0.484 15 S N -1.000 114.670 115.700 -0.051 0.000 2.536 15 S HA 0.245 4.715 4.470 0.000 0.000 0.271 15 S C 0.367 174.852 174.600 -0.192 0.000 1.134 15 S CA -0.833 57.296 58.200 -0.118 0.000 0.897 15 S CB 2.157 65.326 63.200 -0.051 0.000 1.094 15 S HN 0.105 nan 8.310 nan 0.000 0.473 16 K N 2.574 122.727 120.400 -0.412 0.000 2.034 16 K HA -0.181 4.139 4.320 0.000 0.000 0.214 16 K C 0.791 177.191 176.600 -0.333 0.000 1.051 16 K CA 2.164 58.109 56.287 -0.570 0.000 0.931 16 K CB -0.415 31.457 32.500 -1.047 0.000 0.715 16 K HN 0.764 nan 8.250 nan 0.000 0.446 17 Y N 0.608 120.876 120.300 -0.054 0.000 2.497 17 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 17 Y C 2.461 178.352 175.900 -0.015 0.000 1.137 17 Y CA 1.013 59.101 58.100 -0.020 0.000 1.285 17 Y CB -0.422 38.024 38.460 -0.024 0.000 0.991 17 Y HN 0.180 nan 8.280 nan 0.000 0.556 18 R N 0.249 120.790 120.500 0.067 0.000 2.062 18 R HA -0.119 4.222 4.340 0.000 0.000 0.229 18 R C 2.178 178.459 176.300 -0.031 0.000 1.128 18 R CA 0.988 57.103 56.100 0.025 0.000 0.960 18 R CB -0.530 29.773 30.300 0.005 0.000 0.855 18 R HN 0.320 nan 8.270 nan 0.000 0.432 19 L N 0.812 122.002 121.223 -0.055 0.000 2.089 19 L HA -0.190 4.150 4.340 0.000 0.000 0.213 19 L C 1.880 178.729 176.870 -0.035 0.000 1.079 19 L CA 2.212 56.996 54.840 -0.093 0.000 0.758 19 L CB -1.079 40.988 42.059 0.012 0.000 0.891 19 L HN 0.169 nan 8.230 nan 0.000 0.433 20 T N -0.950 113.632 114.554 0.046 0.000 2.746 20 T HA -0.137 4.213 4.350 0.000 0.000 0.267 20 T C 1.928 176.649 174.700 0.034 0.000 1.039 20 T CA 1.696 63.836 62.100 0.066 0.000 1.142 20 T CB -0.248 68.704 68.868 0.139 0.000 0.866 20 T HN 0.266 nan 8.240 nan 0.000 0.444 21 V N 1.284 121.217 119.914 0.032 0.000 2.287 21 V HA -0.171 3.949 4.120 0.000 0.000 0.248 21 V C 2.615 178.709 176.094 0.001 0.000 1.053 21 V CA 1.529 63.842 62.300 0.021 0.000 1.027 21 V CB -0.926 30.914 31.823 0.028 0.000 0.646 21 V HN 0.317 nan 8.190 nan 0.000 0.447 22 V N -0.058 119.834 119.914 -0.037 0.000 2.233 22 V HA -0.259 3.861 4.120 0.000 0.000 0.247 22 V C 2.456 178.529 176.094 -0.035 0.000 1.050 22 V CA 2.225 64.489 62.300 -0.060 0.000 1.010 22 V CB -0.723 30.962 31.823 -0.231 0.000 0.637 22 V HN 0.406 nan 8.190 nan 0.000 0.444 23 V N 0.363 120.250 119.914 -0.046 0.000 2.380 23 V HA -0.304 3.816 4.120 0.000 0.000 0.251 23 V C 2.660 178.757 176.094 0.004 0.000 1.063 23 V CA 2.190 64.481 62.300 -0.015 0.000 1.055 23 V CB -1.297 30.519 31.823 -0.011 0.000 0.657 23 V HN 0.578 nan 8.190 nan 0.000 0.455 24 A N -0.300 122.523 122.820 0.006 0.000 1.872 24 A HA -0.176 4.144 4.320 0.000 0.000 0.214 24 A C 2.290 179.877 177.584 0.004 0.000 1.187 24 A CA 1.658 53.700 52.037 0.009 0.000 0.614 24 A CB -0.413 18.594 19.000 0.013 0.000 0.826 24 A HN 0.514 nan 8.150 nan 0.000 0.442 25 K N -0.855 119.549 120.400 0.008 0.000 2.209 25 K HA -0.153 4.167 4.320 0.000 0.000 0.204 25 K C 2.218 178.821 176.600 0.005 0.000 1.048 25 K CA 1.416 57.709 56.287 0.010 0.000 0.940 25 K CB -0.083 32.431 32.500 0.023 0.000 0.729 25 K HN 0.326 nan 8.250 nan 0.000 0.451 26 R N 1.300 121.803 120.500 0.006 0.000 2.093 26 R HA 0.036 4.376 4.340 0.000 0.000 0.224 26 R C 1.865 178.145 176.300 -0.033 0.000 1.101 26 R CA 1.451 57.550 56.100 -0.002 0.000 0.979 26 R CB -0.518 29.793 30.300 0.017 0.000 0.877 26 R HN 0.110 nan 8.270 nan 0.000 0.441 27 A N 0.242 123.051 122.820 -0.020 0.000 2.015 27 A HA -0.114 4.206 4.320 0.000 0.000 0.219 27 A C 2.047 179.603 177.584 -0.047 0.000 1.163 27 A CA 1.173 53.194 52.037 -0.026 0.000 0.646 27 A CB -0.399 18.608 19.000 0.012 0.000 0.806 27 A HN 0.500 nan 8.150 nan 0.000 0.448 28 Q N -0.612 119.159 119.800 -0.048 0.000 1.993 28 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 28 Q C 2.314 178.221 176.000 -0.155 0.000 0.984 28 Q CA 1.852 57.611 55.803 -0.073 0.000 0.837 28 Q CB -0.194 28.514 28.738 -0.051 0.000 0.902 28 Q HN 0.781 nan 8.270 nan 0.000 0.423 29 Q N 0.153 119.856 119.800 -0.161 0.000 2.181 29 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 29 Q C 2.119 177.942 176.000 -0.294 0.000 0.980 29 Q CA 0.866 56.496 55.803 -0.289 0.000 0.862 29 Q CB -0.083 28.664 28.738 0.016 0.000 0.905 29 Q HN 0.283 nan 8.270 nan 0.000 0.429 30 L N -0.054 121.031 121.223 -0.231 0.000 2.079 30 L HA -0.233 4.107 4.340 0.000 0.000 0.210 30 L C 1.898 178.595 176.870 -0.288 0.000 1.081 30 L CA 1.330 55.939 54.840 -0.384 0.000 0.752 30 L CB -0.107 41.630 42.059 -0.538 0.000 0.896 30 L HN 0.193 nan 8.230 nan 0.000 0.433 31 L N -1.872 119.308 121.223 -0.072 0.000 2.071 31 L HA -0.073 4.267 4.340 0.000 0.000 0.201 31 L C 2.536 179.383 176.870 -0.039 0.000 1.076 31 L CA 0.940 55.840 54.840 0.101 0.000 0.755 31 L CB -0.699 41.393 42.059 0.055 0.000 0.915 31 L HN 0.042 nan 8.230 nan 0.000 0.445 32 R N -0.034 120.353 120.500 -0.188 0.000 2.196 32 R HA -0.216 4.124 4.340 0.000 0.000 0.227 32 R C 2.054 178.247 176.300 -0.179 0.000 1.108 32 R CA 2.156 58.100 56.100 -0.260 0.000 0.884 32 R CB -0.508 29.492 30.300 -0.500 0.000 0.839 32 R HN 0.433 nan 8.270 nan 0.000 0.431 33 H N -0.371 118.700 119.070 0.002 0.000 2.574 33 H HA 0.230 4.786 4.556 0.000 0.000 0.277 33 H C 0.603 175.965 175.328 0.057 0.000 1.058 33 H CA 0.915 56.978 56.048 0.025 0.000 1.171 33 H CB -0.677 29.078 29.762 -0.010 0.000 1.304 33 H HN 0.582 nan 8.280 nan 0.000 0.620 34 G N 0.278 109.139 108.800 0.102 0.000 2.911 34 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 34 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 34 G C -0.291 174.677 174.900 0.112 0.000 1.136 34 G CA -0.559 44.617 45.100 0.126 0.000 0.764 34 G HN 0.239 nan 8.290 nan 0.000 0.626 35 F N 1.194 121.128 119.950 -0.026 0.000 2.802 35 F HA 0.223 4.750 4.527 0.000 0.000 0.300 35 F C 2.293 178.095 175.800 0.004 0.000 1.168 35 F CA 0.779 58.725 58.000 -0.089 0.000 1.433 35 F CB 0.340 39.227 39.000 -0.187 0.000 1.115 35 F HN 0.361 nan 8.300 nan 0.000 0.582 36 K N -0.006 120.479 120.400 0.141 0.000 2.444 36 K HA 0.050 4.370 4.320 0.000 0.000 0.193 36 K C 0.124 176.806 176.600 0.137 0.000 1.024 36 K CA 0.173 56.566 56.287 0.176 0.000 1.077 36 K CB -0.514 32.103 32.500 0.196 0.000 0.833 36 K HN 0.184 nan 8.250 nan 0.000 0.517 37 N N 1.971 120.696 118.700 0.041 0.000 3.117 37 N HA -0.056 4.684 4.740 0.000 0.000 0.323 37 N C 0.015 175.487 175.510 -0.064 0.000 1.245 37 N CA 0.362 53.389 53.050 -0.038 0.000 1.191 37 N CB -0.032 38.316 38.487 -0.233 0.000 1.451 37 N HN 0.057 nan 8.380 nan 0.000 0.555 38 T N -2.092 112.495 114.554 0.055 0.000 2.927 38 T HA 0.475 4.825 4.350 0.000 0.000 0.286 38 T C 0.681 175.428 174.700 0.079 0.000 1.040 38 T CA -0.829 61.318 62.100 0.077 0.000 1.010 38 T CB 1.184 70.173 68.868 0.201 0.000 1.177 38 T HN 0.003 nan 8.240 nan 0.000 0.546 39 V N 0.939 120.888 119.914 0.058 0.000 3.159 39 V HA 0.454 4.574 4.120 0.000 0.000 0.333 39 V C -0.402 175.706 176.094 0.023 0.000 1.424 39 V CA -0.296 62.031 62.300 0.045 0.000 1.125 39 V CB -0.348 31.498 31.823 0.039 0.000 1.075 39 V HN 0.650 nan 8.190 nan 0.000 0.482 40 L N -1.307 119.919 121.223 0.006 0.000 2.742 40 L HA 0.501 4.841 4.340 0.000 0.000 0.317 40 L C 1.067 177.898 176.870 -0.065 0.000 1.306 40 L CA 0.242 55.066 54.840 -0.027 0.000 0.692 40 L CB -0.716 41.324 42.059 -0.033 0.000 1.065 40 L HN 0.167 nan 8.230 nan 0.000 0.538 41 E N 0.018 120.187 120.200 -0.051 0.000 2.051 41 E HA 0.104 4.454 4.350 0.000 0.000 0.189 41 E C -1.273 175.256 176.600 -0.119 0.000 0.979 41 E CA 0.745 57.092 56.400 -0.088 0.000 0.803 41 E CB -1.469 28.220 29.700 -0.018 0.000 0.761 41 E HN 0.372 nan 8.360 nan 0.000 0.451 42 P HA -0.306 nan 4.420 nan 0.000 0.240 42 P C 1.395 178.619 177.300 -0.127 0.000 0.874 42 P CA 2.661 65.702 63.100 -0.097 0.000 1.103 42 P CB -0.343 31.321 31.700 -0.060 0.000 0.713 43 E N 0.577 120.724 120.200 -0.088 0.000 1.992 43 E HA -0.161 4.189 4.350 0.000 0.000 0.202 43 E C 0.271 176.827 176.600 -0.073 0.000 1.007 43 E CA 1.246 57.600 56.400 -0.075 0.000 0.857 43 E CB -0.803 28.868 29.700 -0.048 0.000 0.796 43 E HN 0.361 nan 8.360 nan 0.000 0.486 44 E N 0.730 120.898 120.200 -0.053 0.000 2.156 44 E HA 0.377 4.727 4.350 0.000 0.000 0.279 44 E C -0.421 176.147 176.600 -0.054 0.000 0.965 44 E CA -0.383 55.997 56.400 -0.033 0.000 0.789 44 E CB 1.584 31.271 29.700 -0.022 0.000 1.098 44 E HN 0.135 nan 8.360 nan 0.000 0.397 45 R N 3.110 123.593 120.500 -0.029 0.000 2.844 45 R HA 0.429 4.769 4.340 0.000 0.000 0.264 45 R C -2.654 173.606 176.300 -0.066 0.000 1.077 45 R CA -2.057 53.985 56.100 -0.097 0.000 0.953 45 R CB 0.929 31.150 30.300 -0.131 0.000 1.272 45 R HN 0.318 nan 8.270 nan 0.000 0.447 46 P HA 0.040 nan 4.420 nan 0.000 0.266 46 P C -1.364 175.862 177.300 -0.124 0.000 1.193 46 P CA 0.568 63.476 63.100 -0.319 0.000 0.770 46 P CB 0.363 31.489 31.700 -0.957 0.000 0.836 47 K N 2.072 122.379 120.400 -0.155 0.000 2.557 47 K HA 0.607 4.927 4.320 0.000 0.000 0.257 47 K C -1.574 174.907 176.600 -0.198 0.000 0.933 47 K CA -0.870 55.209 56.287 -0.347 0.000 0.820 47 K CB 1.659 33.984 32.500 -0.291 0.000 1.330 47 K HN 0.391 nan 8.250 nan 0.000 0.432 48 M N 1.829 121.287 119.600 -0.236 0.000 2.777 48 M HA 0.284 4.764 4.480 0.000 0.000 0.307 48 M C -0.903 175.316 176.300 -0.134 0.000 1.228 48 M CA -0.311 54.911 55.300 -0.131 0.000 0.871 48 M CB 2.359 34.905 32.600 -0.091 0.000 1.721 48 M HN 0.795 nan 8.290 nan 0.000 0.487 49 Q N -0.191 119.560 119.800 -0.081 0.000 2.135 49 Q HA 0.235 4.575 4.340 0.000 0.000 0.231 49 Q C 0.542 176.515 176.000 -0.046 0.000 0.817 49 Q CA 0.001 55.765 55.803 -0.065 0.000 1.073 49 Q CB 0.691 29.402 28.738 -0.045 0.000 1.176 49 Q HN 0.854 nan 8.270 nan 0.000 0.478 50 T N 0.283 114.810 114.554 -0.045 0.000 3.007 50 T HA 0.092 4.442 4.350 0.000 0.000 0.270 50 T C 0.512 175.198 174.700 -0.023 0.000 1.107 50 T CA 1.008 63.090 62.100 -0.029 0.000 1.118 50 T CB -0.072 68.780 68.868 -0.027 0.000 0.889 50 T HN 0.363 nan 8.240 nan 0.000 0.506 51 L N -3.618 117.585 121.223 -0.033 0.000 2.947 51 L HA 0.639 4.979 4.340 0.000 0.000 0.272 51 L C -0.615 176.218 176.870 -0.061 0.000 1.071 51 L CA -1.053 53.773 54.840 -0.023 0.000 0.987 51 L CB 1.015 43.070 42.059 -0.006 0.000 1.577 51 L HN -0.547 nan 8.230 nan 0.000 0.373 52 E N 0.328 120.496 120.200 -0.053 0.000 2.403 52 E HA 0.168 4.518 4.350 0.000 0.000 0.188 52 E C 1.614 177.927 176.600 -0.478 0.000 1.056 52 E CA 0.624 56.895 56.400 -0.216 0.000 0.892 52 E CB 0.400 30.082 29.700 -0.029 0.000 1.049 52 E HN 0.882 nan 8.360 nan 0.000 0.465 53 G N 1.135 109.820 108.800 -0.191 0.000 2.631 53 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 53 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 53 G C 1.428 176.244 174.900 -0.140 0.000 1.095 53 G CA 0.281 45.320 45.100 -0.103 0.000 0.727 53 G HN 0.361 nan 8.290 nan 0.000 0.587 54 L N -0.492 120.564 121.223 -0.278 0.000 2.447 54 L HA 0.041 4.381 4.340 0.000 0.000 0.225 54 L C 2.173 179.182 176.870 0.232 0.000 1.148 54 L CA 0.469 55.280 54.840 -0.049 0.000 0.808 54 L CB -0.226 41.809 42.059 -0.040 0.000 0.928 54 L HN 0.351 nan 8.230 nan 0.000 0.448 55 F N -0.647 119.461 119.950 0.264 0.000 2.449 55 F HA -0.256 4.271 4.527 0.000 0.000 0.299 55 F C 2.094 178.197 175.800 0.506 0.000 1.092 55 F CA 0.557 58.754 58.000 0.328 0.000 1.446 55 F CB -0.074 39.021 39.000 0.159 0.000 1.084 55 F HN 0.261 nan 8.300 nan 0.000 0.567 56 D N -0.424 120.244 120.400 0.445 0.000 2.840 56 D HA 0.011 4.651 4.640 0.000 0.000 0.277 56 D C 0.239 176.452 176.300 -0.145 0.000 1.066 56 D CA 1.156 55.301 54.000 0.242 0.000 0.979 56 D CB 0.192 41.066 40.800 0.123 0.000 1.157 56 D HN 0.267 nan 8.370 nan 0.000 0.466 57 D N -1.089 119.108 120.400 -0.339 0.000 3.120 57 D HA 0.169 4.809 4.640 0.000 0.000 0.331 57 D C -2.108 173.825 176.300 -0.612 0.000 1.595 57 D CA -0.479 52.974 54.000 -0.911 0.000 0.771 57 D CB 0.606 40.982 40.800 -0.707 0.000 1.274 57 D HN 0.071 nan 8.370 nan 0.000 0.503 58 P HA 0.011 nan 4.420 nan 0.000 0.196 58 P C -0.247 176.931 177.300 -0.203 0.000 1.130 58 P CA 0.437 63.430 63.100 -0.177 0.000 0.860 58 P CB 0.305 31.994 31.700 -0.019 0.000 0.705 59 N N -1.336 117.330 118.700 -0.057 0.000 2.438 59 N HA 0.339 5.079 4.740 0.000 0.000 0.282 59 N C 0.611 176.112 175.510 -0.016 0.000 1.037 59 N CA -0.284 52.755 53.050 -0.020 0.000 0.942 59 N CB 1.294 39.826 38.487 0.075 0.000 1.136 59 N HN -0.009 nan 8.380 nan 0.000 0.481 60 A N 2.481 125.309 122.820 0.013 0.000 1.825 60 A HA -0.116 4.204 4.320 0.000 0.000 0.214 60 A C 2.019 179.672 177.584 0.114 0.000 1.206 60 A CA 1.670 53.781 52.037 0.123 0.000 0.609 60 A CB -1.099 17.972 19.000 0.118 0.000 0.851 60 A HN 0.629 nan 8.150 nan 0.000 0.445 61 V N -1.924 118.046 119.914 0.094 0.000 2.867 61 V HA -0.146 3.974 4.120 0.000 0.000 0.260 61 V C 1.962 178.151 176.094 0.158 0.000 1.099 61 V CA 2.626 64.986 62.300 0.099 0.000 1.122 61 V CB -1.845 30.013 31.823 0.058 0.000 0.708 61 V HN 0.463 nan 8.190 nan 0.000 0.490 62 T N -0.728 113.956 114.554 0.216 0.000 2.881 62 T HA -0.133 4.217 4.350 0.000 0.000 0.270 62 T C 1.333 176.234 174.700 0.336 0.000 1.068 62 T CA 2.012 64.260 62.100 0.247 0.000 1.131 62 T CB -0.380 68.652 68.868 0.272 0.000 0.871 62 T HN 0.735 nan 8.240 nan 0.000 0.479 63 W N 1.440 122.784 121.300 0.072 0.000 2.488 63 W HA 0.392 5.052 4.660 0.000 0.000 0.304 63 W C 2.839 179.363 176.519 0.009 0.000 1.175 63 W CA -0.213 57.164 57.345 0.053 0.000 1.365 63 W CB -1.416 28.080 29.460 0.061 0.000 1.131 63 W HN 0.198 nan 8.180 nan 0.000 0.520 64 A N 0.285 123.251 122.820 0.242 0.000 1.903 64 A HA -0.294 4.026 4.320 0.000 0.000 0.219 64 A C 2.057 179.691 177.584 0.083 0.000 1.191 64 A CA 2.580 54.687 52.037 0.116 0.000 0.638 64 A CB -0.976 18.066 19.000 0.069 0.000 0.823 64 A HN 0.262 nan 8.150 nan 0.000 0.451 65 M N -1.784 117.864 119.600 0.079 0.000 2.067 65 M HA -0.178 4.302 4.480 0.000 0.000 0.260 65 M C 2.308 178.626 176.300 0.031 0.000 1.069 65 M CA 2.152 57.473 55.300 0.035 0.000 1.117 65 M CB -0.328 32.287 32.600 0.024 0.000 1.334 65 M HN 0.283 nan 8.290 nan 0.000 0.407 66 K N 0.533 120.959 120.400 0.042 0.000 2.211 66 K HA -0.154 4.166 4.320 0.000 0.000 0.204 66 K C 1.535 178.142 176.600 0.012 0.000 1.047 66 K CA 1.414 57.706 56.287 0.009 0.000 0.935 66 K CB -0.004 32.480 32.500 -0.027 0.000 0.728 66 K HN 0.428 nan 8.250 nan 0.000 0.452 67 E N -0.739 119.486 120.200 0.041 0.000 2.042 67 E HA -0.091 4.259 4.350 0.000 0.000 0.189 67 E C 1.663 178.300 176.600 0.062 0.000 0.974 67 E CA 0.677 57.104 56.400 0.046 0.000 0.806 67 E CB -0.096 29.642 29.700 0.065 0.000 0.769 67 E HN 0.026 nan 8.360 nan 0.000 0.451 68 L N 1.009 122.276 121.223 0.074 0.000 2.187 68 L HA -0.162 4.178 4.340 0.000 0.000 0.213 68 L C 2.227 179.151 176.870 0.091 0.000 1.100 68 L CA 1.179 56.082 54.840 0.106 0.000 0.765 68 L CB -0.452 41.639 42.059 0.053 0.000 0.904 68 L HN 0.139 nan 8.230 nan 0.000 0.437 69 L N -1.390 119.861 121.223 0.046 0.000 2.362 69 L HA -0.071 4.269 4.340 0.000 0.000 0.219 69 L C 0.857 177.750 176.870 0.038 0.000 1.134 69 L CA 0.537 55.395 54.840 0.031 0.000 0.807 69 L CB -0.215 41.846 42.059 0.004 0.000 0.927 69 L HN 0.264 nan 8.230 nan 0.000 0.447 70 T N -2.161 112.418 114.554 0.042 0.000 2.902 70 T HA 0.388 4.738 4.350 0.000 0.000 0.280 70 T C 0.768 175.500 174.700 0.052 0.000 0.992 70 T CA -0.200 61.921 62.100 0.036 0.000 1.015 70 T CB 1.415 70.297 68.868 0.023 0.000 1.044 70 T HN 0.125 nan 8.240 nan 0.000 0.520 71 G N 0.203 109.023 108.800 0.035 0.000 3.562 71 G HA2 0.108 4.068 3.960 0.000 0.000 0.279 71 G HA3 0.108 4.068 3.960 0.000 0.000 0.279 71 G C 1.180 176.088 174.900 0.014 0.000 1.314 71 G CA -0.589 44.528 45.100 0.029 0.000 1.189 71 G HN 0.504 nan 8.290 nan 0.000 0.562 72 R N -0.549 119.968 120.500 0.028 0.000 2.105 72 R HA 0.203 4.543 4.340 0.000 0.000 0.214 72 R C 0.666 176.977 176.300 0.018 0.000 1.091 72 R CA -0.224 55.887 56.100 0.019 0.000 1.007 72 R CB -0.561 29.754 30.300 0.025 0.000 0.912 72 R HN 0.285 nan 8.270 nan 0.000 0.450 73 L N 1.213 122.467 121.223 0.052 0.000 2.476 73 L HA 0.139 4.479 4.340 0.000 0.000 0.255 73 L C -0.081 176.779 176.870 -0.017 0.000 1.218 73 L CA -0.085 54.793 54.840 0.064 0.000 0.819 73 L CB 0.906 43.058 42.059 0.156 0.000 1.119 73 L HN -0.183 nan 8.230 nan 0.000 0.485 74 V N 1.043 120.938 119.914 -0.031 0.000 2.524 74 V HA 0.361 4.481 4.120 0.000 0.000 0.297 74 V C -1.015 175.028 176.094 -0.085 0.000 1.035 74 V CA -0.588 61.591 62.300 -0.201 0.000 0.867 74 V CB 1.008 32.750 31.823 -0.135 0.000 1.004 74 V HN 0.486 nan 8.190 nan 0.000 0.426 75 F N 1.894 121.852 119.950 0.013 0.000 2.403 75 F HA 0.986 5.513 4.527 0.000 0.000 0.355 75 F C 0.450 176.259 175.800 0.015 0.000 1.119 75 F CA -0.838 57.171 58.000 0.016 0.000 1.007 75 F CB 1.448 40.461 39.000 0.021 0.000 1.194 75 F HN 0.599 nan 8.300 nan 0.000 0.443 76 G N 1.844 110.724 108.800 0.133 0.000 2.730 76 G HA2 0.301 4.261 3.960 0.000 0.000 0.289 76 G HA3 0.301 4.261 3.960 0.000 0.000 0.289 76 G C -0.130 174.825 174.900 0.091 0.000 1.341 76 G CA -0.609 44.542 45.100 0.085 0.000 0.932 76 G HN 0.517 nan 8.290 nan 0.000 0.481 77 E N -0.484 119.757 120.200 0.069 0.000 2.150 77 E HA -0.060 4.290 4.350 0.000 0.000 0.193 77 E C -0.019 176.607 176.600 0.043 0.000 0.985 77 E CA 0.822 57.256 56.400 0.057 0.000 0.814 77 E CB 0.227 29.954 29.700 0.045 0.000 0.752 77 E HN 0.353 nan 8.360 nan 0.000 0.466 78 N N 0.081 118.801 118.700 0.034 0.000 2.839 78 N HA 0.012 4.752 4.740 0.000 0.000 0.230 78 N C -0.032 175.488 175.510 0.018 0.000 1.388 78 N CA -0.008 53.057 53.050 0.025 0.000 0.747 78 N CB 0.862 39.361 38.487 0.020 0.000 1.411 78 N HN 0.015 nan 8.380 nan 0.000 0.556 79 L N 1.661 122.895 121.223 0.020 0.000 2.189 79 L HA 0.433 4.773 4.340 0.000 0.000 0.199 79 L C -0.155 176.719 176.870 0.007 0.000 1.074 79 L CA 1.561 56.407 54.840 0.009 0.000 0.783 79 L CB 0.367 42.432 42.059 0.010 0.000 0.955 79 L HN 0.110 nan 8.230 nan 0.000 0.460 80 V N 1.209 121.131 119.914 0.012 0.000 2.524 80 V HA 0.376 4.496 4.120 0.000 0.000 0.297 80 V C -2.240 173.860 176.094 0.010 0.000 1.035 80 V CA -1.479 60.826 62.300 0.009 0.000 0.867 80 V CB 1.220 33.047 31.823 0.007 0.000 1.004 80 V HN 0.135 nan 8.190 nan 0.000 0.426 81 P HA -0.077 nan 4.420 nan 0.000 0.255 81 P C 0.978 178.284 177.300 0.010 0.000 1.141 81 P CA 0.509 63.615 63.100 0.009 0.000 0.767 81 P CB 0.422 32.126 31.700 0.007 0.000 0.726 82 E N 3.148 123.356 120.200 0.013 0.000 2.246 82 E HA -0.336 4.014 4.350 0.000 0.000 0.232 82 E C 1.311 177.920 176.600 0.014 0.000 1.087 82 E CA 2.281 58.690 56.400 0.015 0.000 0.964 82 E CB -0.783 28.926 29.700 0.015 0.000 0.827 82 E HN 0.696 nan 8.360 nan 0.000 0.476 83 D N -0.166 120.241 120.400 0.012 0.000 2.277 83 D HA -0.070 4.570 4.640 0.000 0.000 0.209 83 D C 1.966 178.269 176.300 0.006 0.000 0.970 83 D CA 0.196 54.202 54.000 0.011 0.000 0.874 83 D CB -0.106 40.701 40.800 0.011 0.000 0.982 83 D HN 0.045 nan 8.370 nan 0.000 0.504 84 R N 0.251 120.754 120.500 0.004 0.000 2.237 84 R HA 0.014 4.354 4.340 0.000 0.000 0.219 84 R C 2.471 178.768 176.300 -0.005 0.000 1.080 84 R CA 0.238 56.339 56.100 0.001 0.000 0.995 84 R CB -0.102 30.199 30.300 0.002 0.000 0.875 84 R HN 0.256 nan 8.270 nan 0.000 0.462 85 L N 0.870 122.089 121.223 -0.007 0.000 2.044 85 L HA -0.203 4.137 4.340 0.000 0.000 0.205 85 L C 2.458 179.297 176.870 -0.052 0.000 1.075 85 L CA 1.428 56.256 54.840 -0.021 0.000 0.747 85 L CB -0.181 41.871 42.059 -0.011 0.000 0.903 85 L HN 0.235 nan 8.230 nan 0.000 0.435 86 Q N -0.384 119.395 119.800 -0.035 0.000 2.224 86 Q HA -0.279 4.061 4.340 0.000 0.000 0.203 86 Q C 2.041 178.012 176.000 -0.048 0.000 0.970 86 Q CA 1.683 57.457 55.803 -0.049 0.000 0.865 86 Q CB -0.357 28.392 28.738 0.018 0.000 0.922 86 Q HN 0.488 nan 8.270 nan 0.000 0.445 87 K N 0.846 121.233 120.400 -0.022 0.000 2.007 87 K HA -0.113 4.207 4.320 0.000 0.000 0.206 87 K C 2.019 178.614 176.600 -0.010 0.000 1.047 87 K CA 1.204 57.485 56.287 -0.009 0.000 0.937 87 K CB 0.144 32.644 32.500 -0.001 0.000 0.718 87 K HN 0.154 nan 8.250 nan 0.000 0.438 88 E N 0.344 120.538 120.200 -0.010 0.000 2.204 88 E HA -0.181 4.169 4.350 0.000 0.000 0.194 88 E C 1.909 178.529 176.600 0.034 0.000 0.989 88 E CA 0.962 57.367 56.400 0.008 0.000 0.824 88 E CB -0.009 29.699 29.700 0.012 0.000 0.756 88 E HN 0.312 nan 8.360 nan 0.000 0.477 89 M N 0.822 120.405 119.600 -0.028 0.000 2.132 89 M HA -0.126 4.354 4.480 0.000 0.000 0.263 89 M C 1.692 178.023 176.300 0.052 0.000 1.065 89 M CA 1.467 56.734 55.300 -0.056 0.000 1.122 89 M CB 0.148 32.451 32.600 -0.495 0.000 1.365 89 M HN -0.035 nan 8.290 nan 0.000 0.411 90 E N -0.942 119.250 120.200 -0.014 0.000 2.150 90 E HA -0.206 4.144 4.350 0.000 0.000 0.193 90 E C 2.067 178.703 176.600 0.060 0.000 0.985 90 E CA 0.816 57.249 56.400 0.056 0.000 0.814 90 E CB -0.257 29.470 29.700 0.045 0.000 0.752 90 E HN 0.466 nan 8.360 nan 0.000 0.466 91 R N 0.990 121.511 120.500 0.034 0.000 2.081 91 R HA -0.125 4.215 4.340 0.000 0.000 0.235 91 R C 1.885 178.164 176.300 -0.034 0.000 1.131 91 R CA 1.235 57.338 56.100 0.005 0.000 0.960 91 R CB -0.029 30.270 30.300 -0.002 0.000 0.856 91 R HN 0.190 nan 8.270 nan 0.000 0.436 92 L N -0.552 120.632 121.223 -0.064 0.000 2.590 92 L HA 0.154 4.495 4.340 0.000 0.000 0.227 92 L C -0.147 176.383 176.870 -0.566 0.000 1.099 92 L CA -0.130 54.518 54.840 -0.320 0.000 0.872 92 L CB 0.431 42.213 42.059 -0.461 0.000 1.088 92 L HN 0.095 nan 8.230 nan 0.000 0.479 93 Y N -0.660 119.643 120.300 0.004 0.000 2.464 93 Y HA 0.318 4.868 4.550 0.000 0.000 0.326 93 Y C -1.586 174.343 175.900 0.048 0.000 0.969 93 Y CA -1.891 56.228 58.100 0.032 0.000 1.270 93 Y CB 0.803 39.290 38.460 0.045 0.000 1.103 93 Y HN -0.202 nan 8.280 nan 0.000 0.491 94 P HA -0.187 nan 4.420 nan 0.000 0.216 94 P C 1.625 178.975 177.300 0.084 0.000 1.150 94 P CA 1.325 64.470 63.100 0.076 0.000 0.837 94 P CB 0.376 32.104 31.700 0.047 0.000 0.786 95 V N -0.963 119.013 119.914 0.103 0.000 2.636 95 V HA -0.265 3.855 4.120 0.000 0.000 0.258 95 V C 0.731 176.870 176.094 0.076 0.000 1.092 95 V CA 1.269 63.625 62.300 0.092 0.000 1.110 95 V CB -1.586 30.308 31.823 0.119 0.000 0.685 95 V HN 0.372 nan 8.190 nan 0.000 0.481 96 E N 0.000 120.248 120.200 0.080 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.438 56.400 0.063 0.000 0.976 96 E CB 0.000 29.729 29.700 0.047 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440