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 2be5_1_O 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 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 E N 0.737 120.931 120.200 -0.010 0.000 2.283 3 E HA 0.498 4.848 4.350 0.000 0.000 0.271 3 E C -2.441 174.142 176.600 -0.028 0.000 1.031 3 E CA -1.671 54.716 56.400 -0.023 0.000 0.868 3 E CB -0.035 29.638 29.700 -0.044 0.000 1.094 3 E HN 0.303 nan 8.360 nan 0.000 0.401 4 P HA -0.005 nan 4.420 nan 0.000 0.261 4 P C 0.363 177.638 177.300 -0.042 0.000 1.183 4 P CA 0.629 63.714 63.100 -0.025 0.000 0.761 4 P CB 0.190 31.879 31.700 -0.019 0.000 0.785 5 G N 3.650 112.434 108.800 -0.028 0.000 2.447 5 G HA2 -0.309 3.651 3.960 0.000 0.000 0.293 5 G HA3 -0.309 3.651 3.960 0.000 0.000 0.293 5 G C 0.946 175.808 174.900 -0.062 0.000 0.894 5 G CA 0.442 45.525 45.100 -0.028 0.000 1.066 5 G HN 0.623 nan 8.290 nan 0.000 0.503 6 I N -0.855 119.665 120.570 -0.083 0.000 2.361 6 I HA -0.075 4.095 4.170 0.000 0.000 0.251 6 I C 2.058 178.090 176.117 -0.141 0.000 1.133 6 I CA 2.150 63.325 61.300 -0.208 0.000 1.413 6 I CB 0.025 37.915 38.000 -0.183 0.000 1.073 6 I HN 0.249 nan 8.210 nan 0.000 0.424 7 D N 0.805 121.243 120.400 0.064 0.000 2.084 7 D HA -0.160 4.480 4.640 0.000 0.000 0.196 7 D C 2.177 178.548 176.300 0.119 0.000 0.985 7 D CA 1.376 55.488 54.000 0.187 0.000 0.826 7 D CB -0.169 40.705 40.800 0.123 0.000 0.978 7 D HN 0.363 nan 8.370 nan 0.000 0.456 8 K N 0.448 120.876 120.400 0.046 0.000 2.074 8 K HA -0.140 4.180 4.320 0.000 0.000 0.209 8 K C 2.304 178.917 176.600 0.021 0.000 1.048 8 K CA 0.886 57.192 56.287 0.032 0.000 0.926 8 K CB -0.268 32.238 32.500 0.010 0.000 0.713 8 K HN 0.169 nan 8.250 nan 0.000 0.444 9 L N -0.013 121.182 121.223 -0.046 0.000 1.976 9 L HA -0.153 4.187 4.340 0.000 0.000 0.209 9 L C 2.450 179.290 176.870 -0.050 0.000 1.071 9 L CA 1.468 56.242 54.840 -0.110 0.000 0.746 9 L CB -0.685 41.218 42.059 -0.260 0.000 0.890 9 L HN 0.109 nan 8.230 nan 0.000 0.432 10 F N 0.540 120.459 119.950 -0.050 0.000 2.115 10 F HA -0.277 4.250 4.527 0.000 0.000 0.300 10 F C 2.509 178.292 175.800 -0.028 0.000 1.092 10 F CA 1.063 59.028 58.000 -0.057 0.000 1.245 10 F CB -0.638 38.328 39.000 -0.057 0.000 0.995 10 F HN 0.156 nan 8.300 nan 0.000 0.481 11 G N -0.907 108.014 108.800 0.201 0.000 2.422 11 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 11 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 11 G C 1.468 176.439 174.900 0.119 0.000 1.146 11 G CA 0.376 45.552 45.100 0.127 0.000 0.769 11 G HN 0.147 nan 8.290 nan 0.000 0.547 12 M N 1.038 120.712 119.600 0.122 0.000 2.686 12 M HA 0.132 4.612 4.480 0.000 0.000 0.246 12 M C 0.203 176.662 176.300 0.265 0.000 1.096 12 M CA 0.393 55.804 55.300 0.184 0.000 1.076 12 M CB -0.504 32.215 32.600 0.198 0.000 1.504 12 M HN 0.038 nan 8.290 nan 0.000 0.524 13 V N -1.218 118.799 119.914 0.173 0.000 2.769 13 V HA 0.283 4.403 4.120 0.000 0.000 0.312 13 V C 0.929 177.112 176.094 0.149 0.000 1.061 13 V CA -1.020 61.388 62.300 0.180 0.000 0.931 13 V CB 1.532 33.383 31.823 0.047 0.000 1.010 13 V HN 0.216 nan 8.190 nan 0.000 0.433 14 D N 1.219 121.712 120.400 0.156 0.000 2.178 14 D HA -0.076 4.564 4.640 0.000 0.000 0.202 14 D C 0.923 177.278 176.300 0.092 0.000 0.974 14 D CA 1.302 55.368 54.000 0.110 0.000 0.841 14 D CB 0.455 41.319 40.800 0.107 0.000 0.953 14 D HN 0.586 nan 8.370 nan 0.000 0.478 15 S N -0.792 114.968 115.700 0.101 0.000 2.538 15 S HA 0.300 4.770 4.470 0.000 0.000 0.288 15 S C 0.582 175.222 174.600 0.065 0.000 1.108 15 S CA -0.840 57.420 58.200 0.100 0.000 0.971 15 S CB 2.483 65.773 63.200 0.150 0.000 1.041 15 S HN 0.094 nan 8.310 nan 0.000 0.483 16 K N 2.919 123.301 120.400 -0.030 0.000 2.020 16 K HA -0.187 4.133 4.320 0.000 0.000 0.212 16 K C 0.842 177.321 176.600 -0.201 0.000 1.050 16 K CA 2.161 58.364 56.287 -0.140 0.000 0.929 16 K CB -0.518 31.666 32.500 -0.527 0.000 0.714 16 K HN 0.826 nan 8.250 nan 0.000 0.443 17 Y N 0.500 120.851 120.300 0.085 0.000 2.569 17 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 17 Y C 2.489 178.407 175.900 0.030 0.000 1.144 17 Y CA 1.192 59.325 58.100 0.055 0.000 1.321 17 Y CB -0.263 38.220 38.460 0.038 0.000 0.982 17 Y HN 0.209 nan 8.280 nan 0.000 0.558 18 R N 0.496 121.064 120.500 0.114 0.000 2.066 18 R HA -0.097 4.243 4.340 0.000 0.000 0.224 18 R C 2.157 178.426 176.300 -0.052 0.000 1.122 18 R CA 0.965 57.097 56.100 0.054 0.000 0.974 18 R CB -0.477 29.864 30.300 0.068 0.000 0.871 18 R HN 0.352 nan 8.270 nan 0.000 0.435 19 L N 0.948 122.113 121.223 -0.097 0.000 2.043 19 L HA -0.172 4.168 4.340 0.000 0.000 0.212 19 L C 1.834 178.605 176.870 -0.166 0.000 1.075 19 L CA 2.341 57.059 54.840 -0.204 0.000 0.752 19 L CB -1.107 40.841 42.059 -0.185 0.000 0.891 19 L HN 0.172 nan 8.230 nan 0.000 0.432 20 T N -0.451 114.049 114.554 -0.090 0.000 2.720 20 T HA -0.156 4.194 4.350 0.000 0.000 0.268 20 T C 1.919 176.596 174.700 -0.037 0.000 1.037 20 T CA 1.932 64.000 62.100 -0.054 0.000 1.144 20 T CB -0.400 68.474 68.868 0.010 0.000 0.864 20 T HN 0.329 nan 8.240 nan 0.000 0.444 21 V N 1.102 121.006 119.914 -0.016 0.000 2.295 21 V HA -0.142 3.978 4.120 0.000 0.000 0.246 21 V C 2.596 178.671 176.094 -0.032 0.000 1.049 21 V CA 1.276 63.573 62.300 -0.005 0.000 1.024 21 V CB -1.155 30.680 31.823 0.020 0.000 0.648 21 V HN 0.295 nan 8.190 nan 0.000 0.447 22 V N 0.122 119.985 119.914 -0.086 0.000 2.214 22 V HA -0.260 3.860 4.120 0.000 0.000 0.245 22 V C 2.515 178.558 176.094 -0.085 0.000 1.047 22 V CA 2.262 64.495 62.300 -0.112 0.000 0.998 22 V CB -0.720 30.921 31.823 -0.304 0.000 0.633 22 V HN 0.383 nan 8.190 nan 0.000 0.446 23 V N 0.417 120.263 119.914 -0.114 0.000 2.250 23 V HA -0.372 3.748 4.120 0.000 0.000 0.250 23 V C 2.736 178.809 176.094 -0.036 0.000 1.060 23 V CA 2.528 64.783 62.300 -0.075 0.000 1.030 23 V CB -1.385 30.385 31.823 -0.089 0.000 0.643 23 V HN 0.606 nan 8.190 nan 0.000 0.445 24 A N -0.735 122.066 122.820 -0.031 0.000 1.908 24 A HA -0.291 4.029 4.320 0.000 0.000 0.218 24 A C 2.282 179.862 177.584 -0.006 0.000 1.181 24 A CA 2.349 54.379 52.037 -0.013 0.000 0.627 24 A CB -0.500 18.495 19.000 -0.007 0.000 0.818 24 A HN 0.527 nan 8.150 nan 0.000 0.445 25 K N -1.071 119.326 120.400 -0.004 0.000 2.217 25 K HA -0.083 4.237 4.320 0.000 0.000 0.202 25 K C 2.202 178.808 176.600 0.009 0.000 1.051 25 K CA 1.090 57.382 56.287 0.008 0.000 0.952 25 K CB -0.017 32.494 32.500 0.018 0.000 0.736 25 K HN 0.327 nan 8.250 nan 0.000 0.453 26 R N 0.628 121.129 120.500 0.001 0.000 2.073 26 R HA 0.081 4.421 4.340 0.000 0.000 0.229 26 R C 1.774 178.066 176.300 -0.014 0.000 1.120 26 R CA 1.740 57.840 56.100 -0.001 0.000 0.967 26 R CB -0.866 29.432 30.300 -0.003 0.000 0.862 26 R HN 0.147 nan 8.270 nan 0.000 0.436 27 A N 0.352 123.167 122.820 -0.008 0.000 1.940 27 A HA -0.223 4.097 4.320 0.000 0.000 0.219 27 A C 2.147 179.728 177.584 -0.005 0.000 1.176 27 A CA 1.684 53.719 52.037 -0.004 0.000 0.631 27 A CB -0.565 18.443 19.000 0.014 0.000 0.814 27 A HN 0.531 nan 8.150 nan 0.000 0.446 28 Q N -0.451 119.344 119.800 -0.009 0.000 2.002 28 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 28 Q C 2.384 178.350 176.000 -0.058 0.000 0.988 28 Q CA 2.387 58.176 55.803 -0.023 0.000 0.843 28 Q CB -0.262 28.465 28.738 -0.018 0.000 0.908 28 Q HN 0.939 nan 8.270 nan 0.000 0.420 29 Q N -0.264 119.515 119.800 -0.034 0.000 2.170 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 29 Q C 1.913 177.899 176.000 -0.023 0.000 0.976 29 Q CA 1.156 56.951 55.803 -0.013 0.000 0.858 29 Q CB -0.363 28.492 28.738 0.194 0.000 0.907 29 Q HN 0.256 nan 8.270 nan 0.000 0.433 30 L N 0.395 121.569 121.223 -0.081 0.000 2.079 30 L HA -0.140 4.200 4.340 0.000 0.000 0.210 30 L C 1.929 178.726 176.870 -0.123 0.000 1.081 30 L CA 1.634 56.325 54.840 -0.249 0.000 0.752 30 L CB -0.217 41.580 42.059 -0.436 0.000 0.896 30 L HN 0.278 nan 8.230 nan 0.000 0.433 31 L N -2.168 119.110 121.223 0.092 0.000 2.084 31 L HA -0.048 4.292 4.340 0.000 0.000 0.202 31 L C 2.607 179.505 176.870 0.048 0.000 1.074 31 L CA 0.516 55.499 54.840 0.238 0.000 0.757 31 L CB -0.559 41.578 42.059 0.130 0.000 0.918 31 L HN -0.001 nan 8.230 nan 0.000 0.444 32 R N -0.070 120.364 120.500 -0.109 0.000 2.103 32 R HA -0.151 4.189 4.340 0.000 0.000 0.234 32 R C 2.283 178.462 176.300 -0.203 0.000 1.132 32 R CA 1.646 57.607 56.100 -0.231 0.000 0.925 32 R CB -0.861 29.166 30.300 -0.455 0.000 0.842 32 R HN 0.392 nan 8.270 nan 0.000 0.430 33 H N -0.830 118.259 119.070 0.031 0.000 2.563 33 H HA 0.279 4.835 4.556 0.000 0.000 0.272 33 H C 0.525 175.912 175.328 0.097 0.000 1.005 33 H CA 1.023 57.100 56.048 0.049 0.000 1.171 33 H CB -0.396 29.369 29.762 0.005 0.000 1.351 33 H HN 0.386 nan 8.280 nan 0.000 0.602 34 G N 0.017 108.913 108.800 0.160 0.000 2.697 34 G HA2 -0.183 3.777 3.960 0.000 0.000 0.684 34 G HA3 -0.183 3.777 3.960 0.000 0.000 0.684 34 G C -0.359 174.670 174.900 0.214 0.000 1.274 34 G CA -0.647 44.571 45.100 0.196 0.000 0.806 34 G HN 0.134 nan 8.290 nan 0.000 0.644 35 F N 0.862 120.831 119.950 0.032 0.000 2.748 35 F HA 0.229 4.756 4.527 0.000 0.000 0.299 35 F C 2.309 178.190 175.800 0.136 0.000 1.154 35 F CA 0.710 58.696 58.000 -0.023 0.000 1.446 35 F CB 0.404 39.309 39.000 -0.159 0.000 1.112 35 F HN 0.327 nan 8.300 nan 0.000 0.584 36 K N 0.381 120.951 120.400 0.283 0.000 2.458 36 K HA 0.045 4.365 4.320 0.000 0.000 0.194 36 K C -0.002 176.787 176.600 0.314 0.000 1.024 36 K CA 0.128 56.609 56.287 0.323 0.000 1.108 36 K CB -0.869 31.810 32.500 0.298 0.000 0.846 36 K HN 0.150 nan 8.250 nan 0.000 0.518 37 N N 1.094 119.875 118.700 0.134 0.000 3.167 37 N HA -0.055 4.685 4.740 0.000 0.000 0.318 37 N C -0.216 175.233 175.510 -0.102 0.000 1.268 37 N CA 0.306 53.233 53.050 -0.204 0.000 1.197 37 N CB 0.132 38.386 38.487 -0.388 0.000 1.464 37 N HN -0.004 nan 8.380 nan 0.000 0.555 38 T N -1.980 112.621 114.554 0.077 0.000 2.930 38 T HA 0.416 4.766 4.350 0.000 0.000 0.290 38 T C 0.953 175.673 174.700 0.034 0.000 1.052 38 T CA -0.860 61.269 62.100 0.048 0.000 1.017 38 T CB 1.141 70.043 68.868 0.057 0.000 1.137 38 T HN -0.011 nan 8.240 nan 0.000 0.511 39 V N 1.207 121.115 119.914 -0.011 0.000 3.578 39 V HA 0.351 4.471 4.120 0.000 0.000 0.290 39 V C 0.356 176.426 176.094 -0.040 0.000 1.376 39 V CA 0.079 62.374 62.300 -0.008 0.000 1.083 39 V CB -0.244 31.574 31.823 -0.009 0.000 0.911 39 V HN 0.628 nan 8.190 nan 0.000 0.433 40 L N -1.899 119.270 121.223 -0.090 0.000 3.393 40 L HA 0.627 4.967 4.340 0.000 0.000 0.319 40 L C 1.236 178.003 176.870 -0.172 0.000 1.309 40 L CA 0.217 54.984 54.840 -0.120 0.000 0.962 40 L CB -0.210 41.769 42.059 -0.133 0.000 1.391 40 L HN 0.163 nan 8.230 nan 0.000 0.607 41 E N 1.658 121.761 120.200 -0.160 0.000 2.031 41 E HA -0.009 4.341 4.350 0.000 0.000 0.193 41 E C -0.793 175.695 176.600 -0.187 0.000 0.994 41 E CA 1.563 57.846 56.400 -0.195 0.000 0.800 41 E CB -1.086 28.544 29.700 -0.116 0.000 0.752 41 E HN 0.418 nan 8.360 nan 0.000 0.447 42 P HA -0.300 nan 4.420 nan 0.000 0.234 42 P C 1.081 178.288 177.300 -0.154 0.000 0.905 42 P CA 2.416 65.442 63.100 -0.124 0.000 1.088 42 P CB -0.364 31.285 31.700 -0.086 0.000 0.681 43 E N 0.719 120.847 120.200 -0.119 0.000 1.999 43 E HA -0.144 4.206 4.350 0.000 0.000 0.194 43 E C 0.206 176.736 176.600 -0.117 0.000 0.995 43 E CA 1.430 57.765 56.400 -0.108 0.000 0.825 43 E CB -0.812 28.844 29.700 -0.072 0.000 0.777 43 E HN 0.437 nan 8.360 nan 0.000 0.459 44 E N 1.384 121.524 120.200 -0.100 0.000 2.114 44 E HA 0.293 4.643 4.350 0.000 0.000 0.266 44 E C -0.624 175.908 176.600 -0.114 0.000 0.896 44 E CA -0.553 55.795 56.400 -0.086 0.000 0.750 44 E CB 1.229 30.896 29.700 -0.054 0.000 1.121 44 E HN 0.192 nan 8.360 nan 0.000 0.413 45 R N 1.949 122.373 120.500 -0.128 0.000 3.045 45 R HA 0.609 4.949 4.340 0.000 0.000 0.245 45 R C -2.909 173.334 176.300 -0.096 0.000 1.333 45 R CA -2.398 53.592 56.100 -0.183 0.000 1.036 45 R CB -1.387 28.747 30.300 -0.276 0.000 1.340 45 R HN 0.124 nan 8.270 nan 0.000 0.488 46 P HA 0.184 nan 4.420 nan 0.000 0.268 46 P C -1.202 176.258 177.300 0.268 0.000 1.205 46 P CA -0.092 62.994 63.100 -0.023 0.000 0.771 46 P CB 0.447 31.968 31.700 -0.298 0.000 0.858 47 K N 1.856 122.384 120.400 0.214 0.000 2.557 47 K HA 0.643 4.963 4.320 0.000 0.000 0.257 47 K C -1.356 175.269 176.600 0.041 0.000 0.933 47 K CA -0.845 55.533 56.287 0.152 0.000 0.820 47 K CB 1.930 34.571 32.500 0.236 0.000 1.330 47 K HN 0.320 nan 8.250 nan 0.000 0.432 48 M N 1.570 121.130 119.600 -0.066 0.000 2.716 48 M HA 0.222 4.702 4.480 0.000 0.000 0.307 48 M C -0.592 175.649 176.300 -0.099 0.000 1.223 48 M CA -0.530 54.736 55.300 -0.057 0.000 0.871 48 M CB 2.600 35.170 32.600 -0.050 0.000 1.739 48 M HN 0.921 nan 8.290 nan 0.000 0.475 49 Q N -0.391 119.371 119.800 -0.064 0.000 2.172 49 Q HA 0.199 4.539 4.340 0.000 0.000 0.217 49 Q C 0.394 176.360 176.000 -0.056 0.000 0.832 49 Q CA 0.074 55.841 55.803 -0.061 0.000 1.010 49 Q CB 0.497 29.217 28.738 -0.030 0.000 1.133 49 Q HN 0.880 nan 8.270 nan 0.000 0.489 50 T N 0.330 114.848 114.554 -0.062 0.000 3.007 50 T HA 0.027 4.377 4.350 0.000 0.000 0.270 50 T C 0.202 174.872 174.700 -0.051 0.000 1.107 50 T CA 0.801 62.872 62.100 -0.048 0.000 1.118 50 T CB 0.045 68.886 68.868 -0.046 0.000 0.889 50 T HN 0.243 nan 8.240 nan 0.000 0.506 51 L N -1.043 120.134 121.223 -0.077 0.000 3.042 51 L HA 0.477 4.817 4.340 0.000 0.000 0.282 51 L C -1.274 175.498 176.870 -0.164 0.000 1.032 51 L CA -0.504 54.284 54.840 -0.087 0.000 1.001 51 L CB 1.023 43.036 42.059 -0.077 0.000 1.587 51 L HN -0.455 nan 8.230 nan 0.000 0.368 52 E N 0.261 120.317 120.200 -0.240 0.000 2.394 52 E HA 0.306 4.656 4.350 0.000 0.000 0.191 52 E C 1.322 177.246 176.600 -1.126 0.000 1.044 52 E CA 0.604 56.696 56.400 -0.513 0.000 0.939 52 E CB -0.159 29.377 29.700 -0.273 0.000 1.089 52 E HN 0.768 nan 8.360 nan 0.000 0.456 53 G N 0.720 109.172 108.800 -0.580 0.000 2.780 53 G HA2 -0.204 3.756 3.960 0.000 0.000 0.205 53 G HA3 -0.204 3.756 3.960 0.000 0.000 0.205 53 G C 1.237 175.954 174.900 -0.305 0.000 1.158 53 G CA 0.081 44.932 45.100 -0.415 0.000 0.812 53 G HN 0.332 nan 8.290 nan 0.000 0.521 54 L N -0.772 120.231 121.223 -0.367 0.000 2.465 54 L HA 0.236 4.576 4.340 0.000 0.000 0.224 54 L C 2.213 179.289 176.870 0.344 0.000 1.145 54 L CA 0.550 55.402 54.840 0.020 0.000 0.834 54 L CB -0.261 41.866 42.059 0.113 0.000 0.944 54 L HN 0.364 nan 8.230 nan 0.000 0.451 55 F N -0.850 119.256 119.950 0.261 0.000 2.346 55 F HA -0.275 4.252 4.527 0.000 0.000 0.301 55 F C 2.179 178.257 175.800 0.463 0.000 1.070 55 F CA 0.694 58.883 58.000 0.314 0.000 1.407 55 F CB -0.229 38.870 39.000 0.166 0.000 1.072 55 F HN 0.319 nan 8.300 nan 0.000 0.543 56 D N 0.172 120.847 120.400 0.458 0.000 3.012 56 D HA -0.028 4.612 4.640 0.000 0.000 0.284 56 D C 0.072 176.387 176.300 0.024 0.000 1.259 56 D CA 1.220 55.394 54.000 0.290 0.000 1.036 56 D CB 0.227 41.106 40.800 0.133 0.000 1.167 56 D HN 0.255 nan 8.370 nan 0.000 0.429 57 D N -0.633 119.642 120.400 -0.207 0.000 3.118 57 D HA 0.222 4.862 4.640 0.000 0.000 0.352 57 D C -2.081 173.905 176.300 -0.524 0.000 1.498 57 D CA -0.572 52.986 54.000 -0.737 0.000 0.759 57 D CB 0.776 41.122 40.800 -0.756 0.000 1.251 57 D HN 0.110 nan 8.370 nan 0.000 0.504 58 P HA 0.094 nan 4.420 nan 0.000 0.200 58 P C -0.469 176.724 177.300 -0.179 0.000 1.186 58 P CA 0.540 63.546 63.100 -0.157 0.000 0.896 58 P CB 0.279 31.968 31.700 -0.018 0.000 0.729 59 N N -1.036 117.627 118.700 -0.062 0.000 2.425 59 N HA 0.393 5.133 4.740 0.000 0.000 0.268 59 N C 0.484 175.999 175.510 0.008 0.000 0.991 59 N CA -0.157 52.882 53.050 -0.018 0.000 0.931 59 N CB 1.270 39.791 38.487 0.057 0.000 1.130 59 N HN 0.024 nan 8.380 nan 0.000 0.493 60 A N 2.883 125.724 122.820 0.036 0.000 1.834 60 A HA -0.231 4.089 4.320 0.000 0.000 0.216 60 A C 1.694 179.340 177.584 0.103 0.000 1.203 60 A CA 1.719 53.844 52.037 0.147 0.000 0.621 60 A CB -0.607 18.474 19.000 0.135 0.000 0.841 60 A HN 0.807 nan 8.150 nan 0.000 0.446 61 E N -0.217 120.032 120.200 0.081 0.000 2.333 61 E HA -0.077 4.273 4.350 0.000 0.000 0.198 61 E C 1.455 178.128 176.600 0.122 0.000 1.007 61 E CA 1.494 57.941 56.400 0.077 0.000 0.845 61 E CB -1.282 28.437 29.700 0.031 0.000 0.766 61 E HN 0.458 nan 8.360 nan 0.000 0.507 62 T N -0.098 114.558 114.554 0.169 0.000 2.929 62 T HA -0.107 4.243 4.350 0.000 0.000 0.271 62 T C 0.594 175.472 174.700 0.296 0.000 1.085 62 T CA 1.186 63.405 62.100 0.197 0.000 1.125 62 T CB -0.231 68.767 68.868 0.216 0.000 0.874 62 T HN 0.315 nan 8.240 nan 0.000 0.494 63 W N 1.436 122.757 121.300 0.035 0.000 2.501 63 W HA 0.349 5.009 4.660 0.000 0.000 0.309 63 W C 2.807 179.303 176.519 -0.037 0.000 1.165 63 W CA -0.079 57.268 57.345 0.003 0.000 1.381 63 W CB -1.396 28.047 29.460 -0.027 0.000 1.142 63 W HN 0.184 nan 8.180 nan 0.000 0.509 64 A N 0.327 123.278 122.820 0.217 0.000 1.896 64 A HA -0.313 4.007 4.320 0.000 0.000 0.220 64 A C 2.028 179.632 177.584 0.034 0.000 1.206 64 A CA 2.858 54.945 52.037 0.082 0.000 0.647 64 A CB -1.051 17.973 19.000 0.039 0.000 0.828 64 A HN 0.288 nan 8.150 nan 0.000 0.455 65 M N -1.506 118.111 119.600 0.028 0.000 2.086 65 M HA -0.169 4.311 4.480 0.000 0.000 0.261 65 M C 2.269 178.561 176.300 -0.013 0.000 1.067 65 M CA 2.097 57.386 55.300 -0.019 0.000 1.116 65 M CB -0.356 32.227 32.600 -0.028 0.000 1.348 65 M HN 0.374 nan 8.290 nan 0.000 0.407 66 K N 0.916 121.322 120.400 0.010 0.000 2.211 66 K HA -0.165 4.155 4.320 0.000 0.000 0.204 66 K C 1.412 177.989 176.600 -0.038 0.000 1.047 66 K CA 1.667 57.940 56.287 -0.023 0.000 0.935 66 K CB -0.035 32.437 32.500 -0.047 0.000 0.728 66 K HN 0.427 nan 8.250 nan 0.000 0.452 67 E N -0.653 119.534 120.200 -0.022 0.000 2.057 67 E HA -0.067 4.283 4.350 0.000 0.000 0.190 67 E C 1.745 178.346 176.600 0.002 0.000 0.969 67 E CA 0.672 57.060 56.400 -0.020 0.000 0.812 67 E CB -0.190 29.506 29.700 -0.007 0.000 0.777 67 E HN 0.099 nan 8.360 nan 0.000 0.455 68 L N 1.564 122.791 121.223 0.006 0.000 2.081 68 L HA -0.167 4.173 4.340 0.000 0.000 0.212 68 L C 2.124 179.008 176.870 0.024 0.000 1.080 68 L CA 1.346 56.199 54.840 0.022 0.000 0.754 68 L CB -0.421 41.612 42.059 -0.043 0.000 0.893 68 L HN 0.181 nan 8.230 nan 0.000 0.433 69 L N -1.190 120.029 121.223 -0.007 0.000 2.187 69 L HA -0.117 4.223 4.340 0.000 0.000 0.213 69 L C 0.735 177.609 176.870 0.006 0.000 1.100 69 L CA 0.981 55.816 54.840 -0.008 0.000 0.765 69 L CB -0.307 41.737 42.059 -0.024 0.000 0.904 69 L HN 0.367 nan 8.230 nan 0.000 0.437 70 T N -1.841 112.716 114.554 0.006 0.000 2.862 70 T HA 0.391 4.741 4.350 0.000 0.000 0.276 70 T C 0.689 175.405 174.700 0.027 0.000 0.974 70 T CA -0.176 61.928 62.100 0.006 0.000 0.966 70 T CB 1.316 70.178 68.868 -0.010 0.000 1.072 70 T HN 0.170 nan 8.240 nan 0.000 0.538 71 G N -0.132 108.680 108.800 0.019 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 1.149 176.059 174.900 0.016 0.000 1.280 71 G CA -0.621 44.495 45.100 0.025 0.000 1.118 71 G HN 0.589 nan 8.290 nan 0.000 0.563 72 R N -0.400 120.113 120.500 0.021 0.000 2.123 72 R HA 0.213 4.553 4.340 0.000 0.000 0.209 72 R C 0.757 177.069 176.300 0.021 0.000 1.078 72 R CA -0.110 55.998 56.100 0.012 0.000 1.028 72 R CB -0.430 29.873 30.300 0.005 0.000 0.939 72 R HN 0.285 nan 8.270 nan 0.000 0.463 73 L N 1.890 123.144 121.223 0.050 0.000 2.472 73 L HA 0.268 4.608 4.340 0.000 0.000 0.260 73 L C -0.063 176.847 176.870 0.066 0.000 1.209 73 L CA -0.629 54.256 54.840 0.075 0.000 0.817 73 L CB 0.806 42.939 42.059 0.124 0.000 1.106 73 L HN -0.209 nan 8.230 nan 0.000 0.479 74 V N 1.331 121.276 119.914 0.052 0.000 2.488 74 V HA 0.318 4.438 4.120 0.000 0.000 0.293 74 V C -0.747 175.347 176.094 -0.001 0.000 1.027 74 V CA -0.467 61.786 62.300 -0.079 0.000 0.862 74 V CB 1.106 32.873 31.823 -0.093 0.000 1.008 74 V HN 0.522 nan 8.190 nan 0.000 0.428 75 F N 2.014 121.964 119.950 -0.001 0.000 2.426 75 F HA 0.996 5.523 4.527 0.000 0.000 0.348 75 F C 0.473 176.278 175.800 0.007 0.000 1.124 75 F CA -0.672 57.330 58.000 0.004 0.000 1.008 75 F CB 1.495 40.498 39.000 0.006 0.000 1.139 75 F HN 0.579 nan 8.300 nan 0.000 0.452 76 G N 2.100 110.949 108.800 0.081 0.000 2.816 76 G HA2 0.311 4.271 3.960 0.000 0.000 0.288 76 G HA3 0.311 4.271 3.960 0.000 0.000 0.288 76 G C -0.203 174.743 174.900 0.076 0.000 1.334 76 G CA -0.608 44.510 45.100 0.030 0.000 0.978 76 G HN 0.580 nan 8.290 nan 0.000 0.493 77 E N -0.628 119.603 120.200 0.053 0.000 2.112 77 E HA -0.046 4.304 4.350 0.000 0.000 0.190 77 E C 0.061 176.684 176.600 0.039 0.000 0.979 77 E CA 0.653 57.085 56.400 0.054 0.000 0.814 77 E CB 0.293 30.019 29.700 0.043 0.000 0.762 77 E HN 0.386 nan 8.360 nan 0.000 0.460 78 N N 0.476 119.191 118.700 0.026 0.000 2.751 78 N HA 0.011 4.751 4.740 0.000 0.000 0.238 78 N C -0.052 175.464 175.510 0.009 0.000 1.351 78 N CA 0.019 53.081 53.050 0.019 0.000 0.751 78 N CB 0.720 39.216 38.487 0.015 0.000 1.342 78 N HN 0.007 nan 8.380 nan 0.000 0.540 79 L N 2.139 123.368 121.223 0.010 0.000 2.189 79 L HA 0.437 4.777 4.340 0.000 0.000 0.199 79 L C -0.169 176.701 176.870 -0.001 0.000 1.074 79 L CA 1.497 56.337 54.840 -0.001 0.000 0.783 79 L CB 0.196 42.255 42.059 -0.002 0.000 0.955 79 L HN 0.147 nan 8.230 nan 0.000 0.460 80 V N 0.931 120.847 119.914 0.005 0.000 2.577 80 V HA 0.387 4.507 4.120 0.000 0.000 0.303 80 V C -2.230 173.868 176.094 0.006 0.000 1.042 80 V CA -1.584 60.718 62.300 0.002 0.000 0.872 80 V CB 1.186 33.008 31.823 -0.001 0.000 0.998 80 V HN 0.171 nan 8.190 nan 0.000 0.423 81 P HA -0.043 nan 4.420 nan 0.000 0.257 81 P C 0.948 178.254 177.300 0.010 0.000 1.153 81 P CA 0.373 63.477 63.100 0.008 0.000 0.762 81 P CB 0.450 32.153 31.700 0.006 0.000 0.743 82 E N 2.416 122.624 120.200 0.013 0.000 2.149 82 E HA -0.303 4.047 4.350 0.000 0.000 0.215 82 E C 1.248 177.859 176.600 0.018 0.000 1.055 82 E CA 1.838 58.249 56.400 0.017 0.000 0.870 82 E CB -0.403 29.308 29.700 0.017 0.000 0.764 82 E HN 0.621 nan 8.360 nan 0.000 0.463 83 D N -0.448 119.962 120.400 0.016 0.000 2.338 83 D HA -0.038 4.602 4.640 0.000 0.000 0.208 83 D C 1.908 178.217 176.300 0.014 0.000 0.997 83 D CA 0.099 54.110 54.000 0.018 0.000 0.880 83 D CB 0.204 41.014 40.800 0.016 0.000 0.980 83 D HN -0.035 nan 8.370 nan 0.000 0.509 84 R N 0.851 121.356 120.500 0.009 0.000 2.280 84 R HA -0.007 4.333 4.340 0.000 0.000 0.207 84 R C 2.480 178.780 176.300 -0.001 0.000 1.043 84 R CA 0.466 56.569 56.100 0.005 0.000 1.006 84 R CB -0.370 29.933 30.300 0.004 0.000 0.885 84 R HN 0.306 nan 8.270 nan 0.000 0.467 85 L N 0.054 121.275 121.223 -0.003 0.000 2.023 85 L HA -0.140 4.200 4.340 0.000 0.000 0.205 85 L C 2.245 179.090 176.870 -0.041 0.000 1.073 85 L CA 1.587 56.415 54.840 -0.020 0.000 0.745 85 L CB -0.879 41.174 42.059 -0.011 0.000 0.900 85 L HN 0.273 nan 8.230 nan 0.000 0.435 86 Q N 0.785 120.581 119.800 -0.007 0.000 2.170 86 Q HA -0.289 4.051 4.340 0.000 0.000 0.203 86 Q C 2.110 178.113 176.000 0.004 0.000 0.976 86 Q CA 1.996 57.808 55.803 0.015 0.000 0.858 86 Q CB -0.457 28.328 28.738 0.078 0.000 0.907 86 Q HN 0.705 nan 8.270 nan 0.000 0.433 87 K N 0.872 121.276 120.400 0.006 0.000 1.984 87 K HA -0.155 4.165 4.320 0.000 0.000 0.209 87 K C 2.018 178.619 176.600 0.002 0.000 1.046 87 K CA 1.445 57.739 56.287 0.012 0.000 0.934 87 K CB 0.006 32.513 32.500 0.013 0.000 0.717 87 K HN 0.213 nan 8.250 nan 0.000 0.438 88 E N 0.356 120.551 120.200 -0.009 0.000 2.160 88 E HA -0.223 4.127 4.350 0.000 0.000 0.195 88 E C 1.966 178.561 176.600 -0.008 0.000 0.991 88 E CA 1.286 57.684 56.400 -0.005 0.000 0.810 88 E CB -0.103 29.593 29.700 -0.008 0.000 0.742 88 E HN 0.334 nan 8.360 nan 0.000 0.466 89 M N 0.973 120.527 119.600 -0.077 0.000 2.156 89 M HA -0.117 4.363 4.480 0.000 0.000 0.264 89 M C 1.762 178.046 176.300 -0.028 0.000 1.067 89 M CA 1.465 56.672 55.300 -0.155 0.000 1.131 89 M CB 0.106 32.369 32.600 -0.561 0.000 1.368 89 M HN -0.034 nan 8.290 nan 0.000 0.416 90 E N -0.495 119.708 120.200 0.005 0.000 2.077 90 E HA -0.234 4.116 4.350 0.000 0.000 0.193 90 E C 2.096 178.746 176.600 0.084 0.000 0.989 90 E CA 1.366 57.821 56.400 0.092 0.000 0.800 90 E CB -0.229 29.523 29.700 0.087 0.000 0.746 90 E HN 0.533 nan 8.360 nan 0.000 0.452 91 R N 0.389 120.922 120.500 0.055 0.000 2.091 91 R HA -0.114 4.226 4.340 0.000 0.000 0.238 91 R C 2.289 178.612 176.300 0.038 0.000 1.136 91 R CA 1.327 57.451 56.100 0.040 0.000 0.959 91 R CB -0.225 30.091 30.300 0.027 0.000 0.856 91 R HN 0.226 nan 8.270 nan 0.000 0.437 92 I N -1.432 119.181 120.570 0.071 0.000 3.228 92 I HA -0.028 4.142 4.170 0.000 0.000 0.279 92 I C -0.090 175.984 176.117 -0.072 0.000 1.221 92 I CA 0.186 61.500 61.300 0.023 0.000 1.458 92 I CB 0.414 38.471 38.000 0.094 0.000 1.105 92 I HN 0.020 nan 8.210 nan 0.000 0.445 93 Y N 1.865 122.173 120.300 0.013 0.000 2.345 93 Y HA 0.407 4.957 4.550 0.000 0.000 0.331 93 Y C -2.378 173.557 175.900 0.059 0.000 0.959 93 Y CA -2.703 55.421 58.100 0.040 0.000 1.204 93 Y CB 0.777 39.269 38.460 0.053 0.000 1.135 93 Y HN -0.103 nan 8.280 nan 0.000 0.477 94 P HA 0.591 nan 4.420 nan 0.000 0.281 94 P C 0.545 177.914 177.300 0.115 0.000 1.264 94 P CA -0.004 63.145 63.100 0.082 0.000 0.824 94 P CB 1.674 33.388 31.700 0.024 0.000 1.092 95 G N -1.007 107.850 108.800 0.096 0.000 3.006 95 G HA2 -0.116 3.844 3.960 0.000 0.000 0.195 95 G HA3 -0.116 3.844 3.960 0.000 0.000 0.195 95 G C -0.229 174.719 174.900 0.080 0.000 1.034 95 G CA 0.081 45.240 45.100 0.098 0.000 0.807 95 G HN 0.580 nan 8.290 nan 0.000 0.469 96 E N 0.000 120.251 120.200 0.086 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.439 56.400 0.065 0.000 0.976 96 E CB 0.000 29.729 29.700 0.048 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440