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 2a6h_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.046 52.037 0.014 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 E N 0.822 121.022 120.200 -0.000 0.000 2.283 3 E HA 0.512 4.862 4.350 0.000 0.000 0.271 3 E C -2.459 174.132 176.600 -0.014 0.000 1.031 3 E CA -1.682 54.710 56.400 -0.013 0.000 0.868 3 E CB 0.151 29.831 29.700 -0.033 0.000 1.094 3 E HN 0.293 nan 8.360 nan 0.000 0.401 4 P HA -0.006 nan 4.420 nan 0.000 0.262 4 P C 0.342 177.627 177.300 -0.026 0.000 1.182 4 P CA 0.595 63.686 63.100 -0.015 0.000 0.761 4 P CB 0.225 31.917 31.700 -0.014 0.000 0.795 5 G N 3.578 112.371 108.800 -0.012 0.000 2.447 5 G HA2 -0.306 3.654 3.960 0.000 0.000 0.293 5 G HA3 -0.306 3.654 3.960 0.000 0.000 0.293 5 G C 0.930 175.814 174.900 -0.026 0.000 0.894 5 G CA 0.404 45.499 45.100 -0.008 0.000 1.066 5 G HN 0.613 nan 8.290 nan 0.000 0.503 6 I N 0.072 120.624 120.570 -0.029 0.000 2.361 6 I HA -0.119 4.051 4.170 0.000 0.000 0.251 6 I C 2.329 178.452 176.117 0.010 0.000 1.133 6 I CA 2.237 63.477 61.300 -0.100 0.000 1.413 6 I CB -0.106 37.847 38.000 -0.079 0.000 1.073 6 I HN 0.498 nan 8.210 nan 0.000 0.424 7 D N 0.718 121.203 120.400 0.141 0.000 2.084 7 D HA -0.253 4.387 4.640 0.000 0.000 0.196 7 D C 1.845 178.243 176.300 0.163 0.000 0.985 7 D CA 1.382 55.522 54.000 0.233 0.000 0.826 7 D CB -0.707 40.179 40.800 0.144 0.000 0.978 7 D HN 0.389 nan 8.370 nan 0.000 0.456 8 K N 0.521 120.967 120.400 0.078 0.000 2.074 8 K HA -0.120 4.200 4.320 0.000 0.000 0.209 8 K C 2.551 179.173 176.600 0.037 0.000 1.048 8 K CA 0.924 57.240 56.287 0.049 0.000 0.926 8 K CB -0.254 32.258 32.500 0.018 0.000 0.713 8 K HN 0.149 nan 8.250 nan 0.000 0.444 9 L N -0.035 121.179 121.223 -0.014 0.000 1.988 9 L HA -0.135 4.205 4.340 0.000 0.000 0.207 9 L C 2.313 179.177 176.870 -0.009 0.000 1.071 9 L CA 1.405 56.195 54.840 -0.084 0.000 0.744 9 L CB -0.499 41.434 42.059 -0.211 0.000 0.893 9 L HN 0.086 nan 8.230 nan 0.000 0.433 10 F N 0.109 120.058 119.950 -0.001 0.000 2.111 10 F HA -0.321 4.206 4.527 0.000 0.000 0.300 10 F C 2.390 178.211 175.800 0.034 0.000 1.088 10 F CA 1.161 59.173 58.000 0.020 0.000 1.243 10 F CB -0.637 38.378 39.000 0.026 0.000 0.996 10 F HN 0.176 nan 8.300 nan 0.000 0.483 11 G N -1.077 107.868 108.800 0.242 0.000 2.422 11 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 11 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 11 G C 1.433 176.415 174.900 0.137 0.000 1.140 11 G CA 0.378 45.570 45.100 0.155 0.000 0.775 11 G HN 0.136 nan 8.290 nan 0.000 0.545 12 M N 0.880 120.550 119.600 0.117 0.000 2.659 12 M HA 0.151 4.631 4.480 0.000 0.000 0.243 12 M C 0.779 177.238 176.300 0.265 0.000 1.111 12 M CA 0.179 55.561 55.300 0.137 0.000 1.070 12 M CB -0.461 32.167 32.600 0.047 0.000 1.525 12 M HN 0.147 nan 8.290 nan 0.000 0.517 13 V N -2.609 117.449 119.914 0.240 0.000 2.960 13 V HA 0.393 4.513 4.120 0.000 0.000 0.315 13 V C 0.805 177.049 176.094 0.251 0.000 1.087 13 V CA -0.926 61.585 62.300 0.351 0.000 0.982 13 V CB 1.588 33.576 31.823 0.275 0.000 1.039 13 V HN 0.262 nan 8.190 nan 0.000 0.437 14 D N 1.365 121.902 120.400 0.228 0.000 2.194 14 D HA -0.016 4.624 4.640 0.000 0.000 0.204 14 D C 1.005 177.382 176.300 0.128 0.000 0.964 14 D CA 1.277 55.357 54.000 0.134 0.000 0.846 14 D CB 0.521 41.370 40.800 0.082 0.000 0.962 14 D HN 0.690 nan 8.370 nan 0.000 0.490 15 S N -0.436 115.367 115.700 0.171 0.000 2.536 15 S HA 0.270 4.740 4.470 0.000 0.000 0.287 15 S C 0.575 175.327 174.600 0.253 0.000 1.101 15 S CA -0.877 57.422 58.200 0.164 0.000 0.950 15 S CB 3.011 66.289 63.200 0.130 0.000 1.056 15 S HN 0.030 nan 8.310 nan 0.000 0.481 16 K N 2.875 123.455 120.400 0.301 0.000 2.020 16 K HA -0.161 4.159 4.320 0.000 0.000 0.212 16 K C 1.077 177.965 176.600 0.479 0.000 1.050 16 K CA 1.893 58.473 56.287 0.488 0.000 0.929 16 K CB -0.497 32.318 32.500 0.524 0.000 0.714 16 K HN 0.862 nan 8.250 nan 0.000 0.443 17 Y N 0.259 120.641 120.300 0.137 0.000 2.574 17 Y HA -0.138 4.412 4.550 0.000 0.000 0.294 17 Y C 2.588 178.539 175.900 0.084 0.000 1.142 17 Y CA 0.641 58.799 58.100 0.096 0.000 1.314 17 Y CB 0.035 38.540 38.460 0.074 0.000 0.991 17 Y HN 0.229 nan 8.280 nan 0.000 0.555 18 R N 0.581 121.238 120.500 0.261 0.000 2.062 18 R HA -0.144 4.196 4.340 0.000 0.000 0.226 18 R C 2.178 178.554 176.300 0.127 0.000 1.125 18 R CA 1.062 57.284 56.100 0.203 0.000 0.966 18 R CB -0.489 29.962 30.300 0.253 0.000 0.861 18 R HN 0.326 nan 8.270 nan 0.000 0.433 19 L N 1.203 122.477 121.223 0.085 0.000 2.043 19 L HA -0.166 4.174 4.340 0.000 0.000 0.212 19 L C 1.815 178.635 176.870 -0.083 0.000 1.075 19 L CA 2.296 57.099 54.840 -0.061 0.000 0.752 19 L CB -0.979 41.027 42.059 -0.089 0.000 0.891 19 L HN 0.217 nan 8.230 nan 0.000 0.432 20 T N -0.933 113.590 114.554 -0.051 0.000 2.788 20 T HA -0.135 4.215 4.350 0.000 0.000 0.268 20 T C 1.933 176.605 174.700 -0.047 0.000 1.044 20 T CA 1.627 63.679 62.100 -0.079 0.000 1.139 20 T CB -0.325 68.472 68.868 -0.118 0.000 0.867 20 T HN 0.269 nan 8.240 nan 0.000 0.454 21 V N 0.898 120.810 119.914 -0.003 0.000 2.453 21 V HA -0.102 4.018 4.120 0.000 0.000 0.247 21 V C 2.573 178.675 176.094 0.012 0.000 1.048 21 V CA 0.997 63.307 62.300 0.018 0.000 1.049 21 V CB -0.723 31.136 31.823 0.060 0.000 0.672 21 V HN 0.288 nan 8.190 nan 0.000 0.457 22 V N 0.098 120.013 119.914 0.002 0.000 2.216 22 V HA -0.252 3.868 4.120 0.000 0.000 0.243 22 V C 2.481 178.545 176.094 -0.050 0.000 1.044 22 V CA 2.261 64.547 62.300 -0.024 0.000 0.995 22 V CB -0.548 31.189 31.823 -0.144 0.000 0.633 22 V HN 0.382 nan 8.190 nan 0.000 0.446 23 V N 0.475 120.338 119.914 -0.084 0.000 2.277 23 V HA -0.377 3.743 4.120 0.000 0.000 0.253 23 V C 2.671 178.741 176.094 -0.039 0.000 1.067 23 V CA 2.490 64.748 62.300 -0.070 0.000 1.047 23 V CB -1.444 30.328 31.823 -0.086 0.000 0.649 23 V HN 0.604 nan 8.190 nan 0.000 0.447 24 A N -0.649 122.149 122.820 -0.036 0.000 1.877 24 A HA -0.224 4.096 4.320 0.000 0.000 0.216 24 A C 2.312 179.886 177.584 -0.017 0.000 1.186 24 A CA 1.984 54.006 52.037 -0.026 0.000 0.620 24 A CB -0.458 18.526 19.000 -0.027 0.000 0.822 24 A HN 0.542 nan 8.150 nan 0.000 0.443 25 K N -1.099 119.296 120.400 -0.008 0.000 2.288 25 K HA -0.099 4.221 4.320 0.000 0.000 0.201 25 K C 2.248 178.846 176.600 -0.004 0.000 1.048 25 K CA 1.235 57.523 56.287 0.001 0.000 0.956 25 K CB -0.050 32.462 32.500 0.020 0.000 0.746 25 K HN 0.370 nan 8.250 nan 0.000 0.461 26 R N 1.153 121.646 120.500 -0.011 0.000 2.073 26 R HA -0.006 4.334 4.340 0.000 0.000 0.229 26 R C 1.952 178.232 176.300 -0.033 0.000 1.120 26 R CA 1.442 57.531 56.100 -0.018 0.000 0.967 26 R CB -0.383 29.903 30.300 -0.022 0.000 0.862 26 R HN 0.112 nan 8.270 nan 0.000 0.436 27 A N 0.130 122.937 122.820 -0.022 0.000 1.933 27 A HA -0.192 4.128 4.320 0.000 0.000 0.218 27 A C 2.091 179.658 177.584 -0.029 0.000 1.175 27 A CA 1.508 53.538 52.037 -0.012 0.000 0.628 27 A CB -0.532 18.472 19.000 0.006 0.000 0.814 27 A HN 0.490 nan 8.150 nan 0.000 0.444 28 Q N -0.239 119.536 119.800 -0.042 0.000 2.002 28 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 28 Q C 2.326 178.237 176.000 -0.148 0.000 0.988 28 Q CA 2.559 58.320 55.803 -0.069 0.000 0.843 28 Q CB -0.273 28.434 28.738 -0.052 0.000 0.908 28 Q HN 0.906 nan 8.270 nan 0.000 0.420 29 Q N -0.566 119.140 119.800 -0.157 0.000 2.170 29 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 29 Q C 1.781 177.611 176.000 -0.282 0.000 0.976 29 Q CA 1.127 56.740 55.803 -0.318 0.000 0.858 29 Q CB -0.328 28.454 28.738 0.073 0.000 0.907 29 Q HN 0.215 nan 8.270 nan 0.000 0.433 30 L N 0.583 121.695 121.223 -0.185 0.000 2.079 30 L HA -0.155 4.185 4.340 0.000 0.000 0.210 30 L C 2.026 178.792 176.870 -0.173 0.000 1.081 30 L CA 1.636 56.293 54.840 -0.304 0.000 0.752 30 L CB -0.607 41.174 42.059 -0.463 0.000 0.896 30 L HN 0.399 nan 8.230 nan 0.000 0.433 31 L N -3.715 117.512 121.223 0.008 0.000 2.145 31 L HA 0.100 4.440 4.340 0.000 0.000 0.201 31 L C 2.524 179.376 176.870 -0.031 0.000 1.075 31 L CA 0.475 55.399 54.840 0.140 0.000 0.773 31 L CB -0.909 41.195 42.059 0.074 0.000 0.936 31 L HN -0.165 nan 8.230 nan 0.000 0.451 32 R N 0.527 120.910 120.500 -0.194 0.000 2.103 32 R HA -0.120 4.220 4.340 0.000 0.000 0.234 32 R C 2.407 178.602 176.300 -0.176 0.000 1.132 32 R CA 1.831 57.785 56.100 -0.245 0.000 0.925 32 R CB -1.214 28.840 30.300 -0.410 0.000 0.842 32 R HN 0.498 nan 8.270 nan 0.000 0.430 33 H N -0.767 118.309 119.070 0.010 0.000 2.563 33 H HA 0.303 4.859 4.556 0.000 0.000 0.272 33 H C 0.599 175.971 175.328 0.073 0.000 1.005 33 H CA 1.005 57.069 56.048 0.027 0.000 1.171 33 H CB -0.466 29.282 29.762 -0.022 0.000 1.351 33 H HN 0.367 nan 8.280 nan 0.000 0.602 34 G N 0.020 108.895 108.800 0.125 0.000 2.697 34 G HA2 -0.166 3.794 3.960 0.000 0.000 0.684 34 G HA3 -0.166 3.794 3.960 0.000 0.000 0.684 34 G C -0.445 174.556 174.900 0.167 0.000 1.274 34 G CA -0.596 44.600 45.100 0.161 0.000 0.806 34 G HN 0.144 nan 8.290 nan 0.000 0.644 35 F N 0.911 120.864 119.950 0.005 0.000 2.802 35 F HA 0.254 4.781 4.527 0.000 0.000 0.300 35 F C 2.247 178.109 175.800 0.105 0.000 1.168 35 F CA 0.616 58.583 58.000 -0.055 0.000 1.433 35 F CB 0.407 39.284 39.000 -0.205 0.000 1.115 35 F HN 0.321 nan 8.300 nan 0.000 0.582 36 K N 0.260 120.807 120.400 0.245 0.000 2.458 36 K HA 0.061 4.381 4.320 0.000 0.000 0.194 36 K C 0.059 176.840 176.600 0.301 0.000 1.024 36 K CA 0.137 56.603 56.287 0.299 0.000 1.108 36 K CB -0.640 32.021 32.500 0.268 0.000 0.846 36 K HN 0.176 nan 8.250 nan 0.000 0.518 37 N N 1.339 120.141 118.700 0.170 0.000 3.105 37 N HA -0.050 4.690 4.740 0.000 0.000 0.309 37 N C -0.220 175.284 175.510 -0.010 0.000 1.291 37 N CA 0.360 53.391 53.050 -0.030 0.000 1.153 37 N CB 0.162 38.465 38.487 -0.307 0.000 1.447 37 N HN -0.023 nan 8.380 nan 0.000 0.555 38 T N -1.621 113.015 114.554 0.137 0.000 2.942 38 T HA 0.397 4.747 4.350 0.000 0.000 0.289 38 T C 1.014 175.741 174.700 0.046 0.000 1.044 38 T CA -0.854 61.287 62.100 0.067 0.000 1.023 38 T CB 1.101 69.983 68.868 0.023 0.000 1.123 38 T HN 0.001 nan 8.240 nan 0.000 0.512 39 V N 1.834 121.739 119.914 -0.015 0.000 3.578 39 V HA 0.367 4.487 4.120 0.000 0.000 0.290 39 V C 0.495 176.558 176.094 -0.052 0.000 1.376 39 V CA -0.037 62.256 62.300 -0.011 0.000 1.083 39 V CB -0.077 31.740 31.823 -0.011 0.000 0.911 39 V HN 0.657 nan 8.190 nan 0.000 0.433 40 L N -2.328 118.828 121.223 -0.112 0.000 3.320 40 L HA 0.632 4.972 4.340 0.000 0.000 0.331 40 L C 0.975 177.740 176.870 -0.174 0.000 1.306 40 L CA 0.156 54.917 54.840 -0.131 0.000 0.892 40 L CB -0.255 41.717 42.059 -0.144 0.000 1.337 40 L HN 0.144 nan 8.230 nan 0.000 0.604 41 E N 1.511 121.616 120.200 -0.158 0.000 2.047 41 E HA 0.056 4.406 4.350 0.000 0.000 0.191 41 E C -0.808 175.703 176.600 -0.148 0.000 0.987 41 E CA 1.205 57.501 56.400 -0.173 0.000 0.799 41 E CB -0.775 28.863 29.700 -0.102 0.000 0.752 41 E HN 0.398 nan 8.360 nan 0.000 0.449 42 P HA -0.271 nan 4.420 nan 0.000 0.230 42 P C 1.108 178.333 177.300 -0.125 0.000 0.895 42 P CA 2.351 65.387 63.100 -0.106 0.000 1.085 42 P CB -0.249 31.406 31.700 -0.075 0.000 0.664 43 E N 0.533 120.676 120.200 -0.095 0.000 2.006 43 E HA -0.117 4.233 4.350 0.000 0.000 0.192 43 E C 0.184 176.739 176.600 -0.075 0.000 0.993 43 E CA 1.481 57.833 56.400 -0.082 0.000 0.808 43 E CB -0.804 28.863 29.700 -0.056 0.000 0.764 43 E HN 0.438 nan 8.360 nan 0.000 0.449 44 E N 1.527 121.688 120.200 -0.064 0.000 2.145 44 E HA 0.344 4.694 4.350 0.000 0.000 0.262 44 E C -0.545 176.017 176.600 -0.064 0.000 0.883 44 E CA -0.548 55.827 56.400 -0.042 0.000 0.748 44 E CB 1.447 31.130 29.700 -0.027 0.000 1.140 44 E HN 0.163 nan 8.360 nan 0.000 0.417 45 R N 1.491 121.965 120.500 -0.044 0.000 3.045 45 R HA 0.616 4.956 4.340 0.000 0.000 0.245 45 R C -2.929 173.367 176.300 -0.007 0.000 1.333 45 R CA -2.404 53.640 56.100 -0.092 0.000 1.036 45 R CB -1.557 28.663 30.300 -0.134 0.000 1.340 45 R HN 0.114 nan 8.270 nan 0.000 0.488 46 P HA 0.208 nan 4.420 nan 0.000 0.268 46 P C -1.207 176.225 177.300 0.221 0.000 1.205 46 P CA -0.117 63.018 63.100 0.058 0.000 0.771 46 P CB 0.456 32.139 31.700 -0.029 0.000 0.858 47 K N 1.983 122.448 120.400 0.109 0.000 2.557 47 K HA 0.691 5.011 4.320 0.000 0.000 0.257 47 K C -1.357 175.194 176.600 -0.081 0.000 0.933 47 K CA -0.908 55.343 56.287 -0.059 0.000 0.820 47 K CB 2.044 34.565 32.500 0.035 0.000 1.330 47 K HN 0.341 nan 8.250 nan 0.000 0.432 48 M N 1.704 121.194 119.600 -0.183 0.000 2.690 48 M HA 0.246 4.726 4.480 0.000 0.000 0.302 48 M C -0.850 175.365 176.300 -0.142 0.000 1.234 48 M CA -0.388 54.839 55.300 -0.122 0.000 0.853 48 M CB 2.526 35.062 32.600 -0.107 0.000 1.748 48 M HN 0.772 nan 8.290 nan 0.000 0.469 49 Q N 0.128 119.876 119.800 -0.087 0.000 2.179 49 Q HA 0.164 4.504 4.340 0.000 0.000 0.213 49 Q C 0.636 176.603 176.000 -0.056 0.000 0.833 49 Q CA -0.019 55.742 55.803 -0.069 0.000 0.990 49 Q CB 0.471 29.184 28.738 -0.040 0.000 1.132 49 Q HN 0.840 nan 8.270 nan 0.000 0.493 50 T N 0.831 115.349 114.554 -0.060 0.000 2.962 50 T HA -0.005 4.345 4.350 0.000 0.000 0.270 50 T C 0.315 174.993 174.700 -0.037 0.000 1.088 50 T CA 0.995 63.070 62.100 -0.043 0.000 1.127 50 T CB 0.058 68.900 68.868 -0.043 0.000 0.883 50 T HN 0.165 nan 8.240 nan 0.000 0.493 51 L N -0.976 120.215 121.223 -0.054 0.000 2.852 51 L HA 0.464 4.804 4.340 0.000 0.000 0.268 51 L C -1.117 175.693 176.870 -0.101 0.000 1.033 51 L CA -0.453 54.360 54.840 -0.045 0.000 1.029 51 L CB 1.001 43.043 42.059 -0.029 0.000 1.598 51 L HN -0.457 nan 8.230 nan 0.000 0.358 52 E N -0.058 120.067 120.200 -0.125 0.000 2.451 52 E HA 0.297 4.647 4.350 0.000 0.000 0.194 52 E C 1.320 177.379 176.600 -0.902 0.000 1.027 52 E CA 0.586 56.762 56.400 -0.373 0.000 0.914 52 E CB 0.102 29.742 29.700 -0.100 0.000 1.054 52 E HN 0.797 nan 8.360 nan 0.000 0.461 53 G N 1.008 109.555 108.800 -0.422 0.000 2.657 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.210 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.210 53 G C 1.335 176.055 174.900 -0.299 0.000 1.145 53 G CA 0.195 45.120 45.100 -0.291 0.000 0.776 53 G HN 0.345 nan 8.290 nan 0.000 0.540 54 L N -0.733 120.229 121.223 -0.436 0.000 2.362 54 L HA 0.136 4.476 4.340 0.000 0.000 0.219 54 L C 2.199 179.156 176.870 0.145 0.000 1.134 54 L CA 0.519 55.284 54.840 -0.126 0.000 0.807 54 L CB -0.221 41.807 42.059 -0.052 0.000 0.927 54 L HN 0.351 nan 8.230 nan 0.000 0.447 55 F N -0.455 119.638 119.950 0.238 0.000 2.346 55 F HA -0.262 4.265 4.527 0.000 0.000 0.301 55 F C 1.923 177.961 175.800 0.397 0.000 1.070 55 F CA 0.483 58.675 58.000 0.319 0.000 1.407 55 F CB -0.241 38.867 39.000 0.180 0.000 1.072 55 F HN 0.275 nan 8.300 nan 0.000 0.543 56 D N -0.294 120.316 120.400 0.350 0.000 2.805 56 D HA 0.021 4.661 4.640 0.000 0.000 0.271 56 D C 0.266 176.497 176.300 -0.115 0.000 1.166 56 D CA 1.101 55.216 54.000 0.191 0.000 1.004 56 D CB -0.138 40.717 40.800 0.092 0.000 1.136 56 D HN 0.250 nan 8.370 nan 0.000 0.444 57 D N -0.717 119.495 120.400 -0.313 0.000 3.118 57 D HA 0.187 4.827 4.640 0.000 0.000 0.352 57 D C -2.044 173.899 176.300 -0.595 0.000 1.498 57 D CA -0.498 53.030 54.000 -0.787 0.000 0.759 57 D CB 1.037 41.435 40.800 -0.670 0.000 1.251 57 D HN 0.043 nan 8.370 nan 0.000 0.504 58 P HA 0.022 nan 4.420 nan 0.000 0.200 58 P C -0.273 176.864 177.300 -0.271 0.000 1.186 58 P CA 0.364 63.315 63.100 -0.249 0.000 0.896 58 P CB 0.335 31.967 31.700 -0.113 0.000 0.729 59 N N -1.173 117.429 118.700 -0.162 0.000 2.419 59 N HA 0.354 5.094 4.740 0.000 0.000 0.277 59 N C 0.624 176.098 175.510 -0.061 0.000 1.006 59 N CA -0.249 52.745 53.050 -0.094 0.000 0.923 59 N CB 1.225 39.714 38.487 0.003 0.000 1.140 59 N HN -0.021 nan 8.380 nan 0.000 0.488 60 A N 3.337 126.143 122.820 -0.023 0.000 1.841 60 A HA -0.169 4.151 4.320 0.000 0.000 0.214 60 A C 1.638 179.312 177.584 0.150 0.000 1.195 60 A CA 1.399 53.532 52.037 0.160 0.000 0.611 60 A CB -0.471 18.617 19.000 0.147 0.000 0.835 60 A HN 0.850 nan 8.150 nan 0.000 0.443 61 E N 0.022 120.275 120.200 0.089 0.000 2.274 61 E HA -0.046 4.304 4.350 0.000 0.000 0.194 61 E C 1.470 178.143 176.600 0.122 0.000 0.996 61 E CA 1.326 57.774 56.400 0.080 0.000 0.840 61 E CB -1.241 28.472 29.700 0.022 0.000 0.772 61 E HN 0.460 nan 8.360 nan 0.000 0.491 62 T N -0.004 114.646 114.554 0.160 0.000 2.977 62 T HA -0.123 4.227 4.350 0.000 0.000 0.271 62 T C 0.624 175.493 174.700 0.281 0.000 1.105 62 T CA 1.108 63.316 62.100 0.181 0.000 1.116 62 T CB -0.225 68.756 68.868 0.188 0.000 0.878 62 T HN 0.288 nan 8.240 nan 0.000 0.509 63 W N 1.415 122.742 121.300 0.045 0.000 2.519 63 W HA 0.364 5.024 4.660 0.000 0.000 0.313 63 W C 2.811 179.310 176.519 -0.034 0.000 1.156 63 W CA -0.075 57.283 57.345 0.021 0.000 1.394 63 W CB -1.384 28.092 29.460 0.026 0.000 1.154 63 W HN 0.186 nan 8.180 nan 0.000 0.498 64 A N 0.411 123.363 122.820 0.220 0.000 1.929 64 A HA -0.330 3.990 4.320 0.000 0.000 0.221 64 A C 2.018 179.607 177.584 0.009 0.000 1.211 64 A CA 3.036 55.115 52.037 0.070 0.000 0.657 64 A CB -1.044 17.975 19.000 0.032 0.000 0.827 64 A HN 0.297 nan 8.150 nan 0.000 0.462 65 M N -1.860 117.746 119.600 0.010 0.000 2.099 65 M HA -0.116 4.365 4.480 0.000 0.000 0.262 65 M C 2.194 178.471 176.300 -0.038 0.000 1.067 65 M CA 1.924 57.201 55.300 -0.038 0.000 1.124 65 M CB -0.437 32.139 32.600 -0.039 0.000 1.353 65 M HN 0.283 nan 8.290 nan 0.000 0.410 66 K N 1.177 121.570 120.400 -0.012 0.000 2.360 66 K HA -0.134 4.186 4.320 0.000 0.000 0.201 66 K C 1.320 177.878 176.600 -0.069 0.000 1.046 66 K CA 1.338 57.599 56.287 -0.044 0.000 0.945 66 K CB -0.043 32.421 32.500 -0.060 0.000 0.750 66 K HN 0.516 nan 8.250 nan 0.000 0.464 67 E N -0.927 119.238 120.200 -0.058 0.000 2.099 67 E HA -0.050 4.300 4.350 0.000 0.000 0.191 67 E C 1.667 178.232 176.600 -0.059 0.000 0.962 67 E CA 0.297 56.658 56.400 -0.065 0.000 0.826 67 E CB -0.314 29.356 29.700 -0.051 0.000 0.788 67 E HN 0.017 nan 8.360 nan 0.000 0.461 68 L N 1.670 122.851 121.223 -0.070 0.000 2.127 68 L HA -0.118 4.222 4.340 0.000 0.000 0.211 68 L C 2.175 178.992 176.870 -0.088 0.000 1.089 68 L CA 1.279 56.058 54.840 -0.101 0.000 0.757 68 L CB -0.336 41.630 42.059 -0.155 0.000 0.899 68 L HN 0.208 nan 8.230 nan 0.000 0.434 69 L N -1.443 119.736 121.223 -0.074 0.000 2.265 69 L HA -0.108 4.232 4.340 0.000 0.000 0.215 69 L C 0.714 177.561 176.870 -0.039 0.000 1.117 69 L CA 0.739 55.545 54.840 -0.056 0.000 0.782 69 L CB -0.195 41.834 42.059 -0.051 0.000 0.914 69 L HN 0.235 nan 8.230 nan 0.000 0.441 70 T N -1.115 113.415 114.554 -0.040 0.000 2.881 70 T HA 0.379 4.729 4.350 0.000 0.000 0.278 70 T C 0.667 175.358 174.700 -0.015 0.000 0.982 70 T CA -0.063 62.020 62.100 -0.028 0.000 0.989 70 T CB 1.449 70.295 68.868 -0.037 0.000 1.058 70 T HN 0.231 nan 8.240 nan 0.000 0.529 71 G N 0.182 108.981 108.800 -0.002 0.000 3.678 71 G HA2 0.141 4.101 3.960 0.000 0.000 0.287 71 G HA3 0.141 4.101 3.960 0.000 0.000 0.287 71 G C 0.967 175.879 174.900 0.020 0.000 1.280 71 G CA -0.406 44.703 45.100 0.016 0.000 1.118 71 G HN 0.525 nan 8.290 nan 0.000 0.563 72 R N -0.685 119.821 120.500 0.011 0.000 2.175 72 R HA 0.232 4.572 4.340 0.000 0.000 0.202 72 R C 0.678 176.995 176.300 0.027 0.000 1.018 72 R CA -0.031 56.078 56.100 0.015 0.000 1.029 72 R CB 0.053 30.354 30.300 0.002 0.000 0.959 72 R HN 0.304 nan 8.270 nan 0.000 0.480 73 L N 1.223 122.462 121.223 0.027 0.000 2.475 73 L HA 0.299 4.639 4.340 0.000 0.000 0.253 73 L C -0.033 176.899 176.870 0.105 0.000 1.198 73 L CA -0.594 54.273 54.840 0.045 0.000 0.814 73 L CB 0.683 42.753 42.059 0.017 0.000 1.134 73 L HN -0.239 nan 8.230 nan 0.000 0.478 74 V N 1.256 121.252 119.914 0.136 0.000 2.567 74 V HA 0.333 4.453 4.120 0.000 0.000 0.298 74 V C -0.761 175.489 176.094 0.259 0.000 1.047 74 V CA -0.438 61.980 62.300 0.196 0.000 0.880 74 V CB 1.360 33.238 31.823 0.093 0.000 1.009 74 V HN 0.573 nan 8.190 nan 0.000 0.429 75 F N 2.155 122.109 119.950 0.006 0.000 2.427 75 F HA 0.983 5.510 4.527 0.000 0.000 0.348 75 F C 0.342 176.149 175.800 0.012 0.000 1.125 75 F CA -0.526 57.479 58.000 0.009 0.000 0.989 75 F CB 1.565 40.572 39.000 0.011 0.000 1.165 75 F HN 0.592 nan 8.300 nan 0.000 0.442 76 G N 2.805 111.556 108.800 -0.082 0.000 2.685 76 G HA2 0.308 4.268 3.960 0.000 0.000 0.298 76 G HA3 0.308 4.268 3.960 0.000 0.000 0.298 76 G C -0.158 174.697 174.900 -0.076 0.000 1.277 76 G CA -0.729 44.271 45.100 -0.166 0.000 0.986 76 G HN 0.703 nan 8.290 nan 0.000 0.487 77 E N -0.441 119.712 120.200 -0.080 0.000 2.107 77 E HA -0.041 4.309 4.350 0.000 0.000 0.191 77 E C -0.099 176.493 176.600 -0.014 0.000 0.982 77 E CA 0.713 57.093 56.400 -0.032 0.000 0.809 77 E CB 0.190 29.869 29.700 -0.035 0.000 0.756 77 E HN 0.284 nan 8.360 nan 0.000 0.459 78 N N 0.253 118.939 118.700 -0.023 0.000 2.751 78 N HA 0.050 4.790 4.740 0.000 0.000 0.238 78 N C -0.265 175.236 175.510 -0.016 0.000 1.351 78 N CA 0.014 53.057 53.050 -0.012 0.000 0.751 78 N CB 1.356 39.837 38.487 -0.010 0.000 1.342 78 N HN 0.013 nan 8.380 nan 0.000 0.540 79 L N 1.014 122.231 121.223 -0.011 0.000 2.189 79 L HA 0.399 4.739 4.340 0.000 0.000 0.199 79 L C -0.078 176.790 176.870 -0.003 0.000 1.074 79 L CA 1.502 56.336 54.840 -0.010 0.000 0.783 79 L CB 0.464 42.521 42.059 -0.004 0.000 0.955 79 L HN 0.089 nan 8.230 nan 0.000 0.460 80 V N 0.745 120.661 119.914 0.003 0.000 2.623 80 V HA 0.388 4.508 4.120 0.000 0.000 0.304 80 V C -2.251 173.845 176.094 0.004 0.000 1.054 80 V CA -1.524 60.778 62.300 0.003 0.000 0.882 80 V CB 1.141 32.966 31.823 0.003 0.000 1.002 80 V HN 0.113 nan 8.190 nan 0.000 0.424 81 P HA -0.048 nan 4.420 nan 0.000 0.257 81 P C 0.931 178.234 177.300 0.006 0.000 1.153 81 P CA 0.427 63.529 63.100 0.004 0.000 0.762 81 P CB 0.474 32.175 31.700 0.003 0.000 0.743 82 E N 2.555 122.760 120.200 0.008 0.000 2.196 82 E HA -0.306 4.044 4.350 0.000 0.000 0.222 82 E C 1.275 177.882 176.600 0.011 0.000 1.072 82 E CA 1.855 58.261 56.400 0.011 0.000 0.902 82 E CB -0.603 29.105 29.700 0.012 0.000 0.780 82 E HN 0.599 nan 8.360 nan 0.000 0.467 83 D N -0.364 120.042 120.400 0.009 0.000 2.301 83 D HA -0.052 4.588 4.640 0.000 0.000 0.206 83 D C 1.933 178.236 176.300 0.005 0.000 0.979 83 D CA 0.262 54.267 54.000 0.010 0.000 0.874 83 D CB 0.195 41.001 40.800 0.010 0.000 0.968 83 D HN -0.044 nan 8.370 nan 0.000 0.510 84 R N 0.901 121.402 120.500 0.003 0.000 2.237 84 R HA 0.009 4.349 4.340 0.000 0.000 0.219 84 R C 2.271 178.567 176.300 -0.007 0.000 1.080 84 R CA 0.473 56.573 56.100 -0.000 0.000 0.995 84 R CB -0.730 29.570 30.300 0.001 0.000 0.875 84 R HN 0.251 nan 8.270 nan 0.000 0.462 85 L N 0.525 121.742 121.223 -0.009 0.000 2.005 85 L HA -0.203 4.137 4.340 0.000 0.000 0.207 85 L C 2.271 179.111 176.870 -0.051 0.000 1.072 85 L CA 1.845 56.670 54.840 -0.024 0.000 0.744 85 L CB -0.448 41.603 42.059 -0.014 0.000 0.895 85 L HN 0.411 nan 8.230 nan 0.000 0.433 86 Q N -0.764 119.019 119.800 -0.029 0.000 2.226 86 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 86 Q C 2.000 177.977 176.000 -0.038 0.000 0.975 86 Q CA 1.148 56.931 55.803 -0.033 0.000 0.866 86 Q CB -0.423 28.330 28.738 0.025 0.000 0.915 86 Q HN 0.377 nan 8.270 nan 0.000 0.440 87 K N 1.044 121.432 120.400 -0.019 0.000 2.007 87 K HA -0.099 4.221 4.320 0.000 0.000 0.206 87 K C 1.955 178.548 176.600 -0.012 0.000 1.047 87 K CA 1.202 57.484 56.287 -0.007 0.000 0.937 87 K CB 0.079 32.579 32.500 0.000 0.000 0.718 87 K HN 0.255 nan 8.250 nan 0.000 0.438 88 E N 0.352 120.542 120.200 -0.017 0.000 2.153 88 E HA -0.175 4.176 4.350 0.000 0.000 0.194 88 E C 1.957 178.555 176.600 -0.003 0.000 0.988 88 E CA 0.865 57.262 56.400 -0.005 0.000 0.811 88 E CB -0.134 29.565 29.700 -0.002 0.000 0.746 88 E HN 0.230 nan 8.360 nan 0.000 0.466 89 M N 0.849 120.403 119.600 -0.077 0.000 2.156 89 M HA -0.115 4.365 4.480 0.000 0.000 0.264 89 M C 1.774 178.045 176.300 -0.048 0.000 1.067 89 M CA 1.406 56.613 55.300 -0.155 0.000 1.131 89 M CB 0.124 32.396 32.600 -0.548 0.000 1.368 89 M HN -0.031 nan 8.290 nan 0.000 0.416 90 E N -0.614 119.564 120.200 -0.038 0.000 2.077 90 E HA -0.215 4.135 4.350 0.000 0.000 0.193 90 E C 2.094 178.732 176.600 0.064 0.000 0.989 90 E CA 1.190 57.616 56.400 0.044 0.000 0.800 90 E CB -0.184 29.542 29.700 0.042 0.000 0.746 90 E HN 0.503 nan 8.360 nan 0.000 0.452 91 R N 0.308 120.834 120.500 0.043 0.000 2.091 91 R HA -0.112 4.228 4.340 0.000 0.000 0.238 91 R C 2.203 178.522 176.300 0.033 0.000 1.136 91 R CA 1.305 57.425 56.100 0.033 0.000 0.959 91 R CB -0.167 30.146 30.300 0.021 0.000 0.856 91 R HN 0.236 nan 8.270 nan 0.000 0.437 92 I N -1.753 118.857 120.570 0.068 0.000 3.462 92 I HA -0.010 4.160 4.170 0.000 0.000 0.290 92 I C -0.113 175.935 176.117 -0.115 0.000 1.236 92 I CA 0.138 61.436 61.300 -0.003 0.000 1.418 92 I CB 0.368 38.400 38.000 0.052 0.000 1.102 92 I HN -0.033 nan 8.210 nan 0.000 0.441 93 Y N 2.699 123.003 120.300 0.005 0.000 2.334 93 Y HA 0.446 4.996 4.550 0.000 0.000 0.336 93 Y C -2.408 173.523 175.900 0.051 0.000 0.960 93 Y CA -2.951 55.170 58.100 0.034 0.000 1.164 93 Y CB 0.659 39.150 38.460 0.051 0.000 1.155 93 Y HN -0.099 nan 8.280 nan 0.000 0.478 94 P HA 0.658 nan 4.420 nan 0.000 0.285 94 P C 0.516 177.885 177.300 0.114 0.000 1.280 94 P CA -0.375 62.780 63.100 0.093 0.000 0.862 94 P CB 2.139 33.861 31.700 0.038 0.000 1.153 95 G N -1.261 107.595 108.800 0.093 0.000 2.901 95 G HA2 -0.123 3.837 3.960 0.000 0.000 0.194 95 G HA3 -0.123 3.837 3.960 0.000 0.000 0.194 95 G C -0.001 174.945 174.900 0.076 0.000 1.020 95 G CA 0.087 45.242 45.100 0.091 0.000 0.787 95 G HN 0.586 nan 8.290 nan 0.000 0.477 96 E N 0.000 120.249 120.200 0.082 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.440 56.400 0.066 0.000 0.976 96 E CB 0.000 29.730 29.700 0.049 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440