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 2a69_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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.049 52.037 0.021 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 E N 0.778 120.982 120.200 0.007 0.000 2.319 3 E HA 0.489 4.839 4.350 0.000 0.000 0.268 3 E C -2.442 174.152 176.600 -0.011 0.000 1.050 3 E CA -1.640 54.757 56.400 -0.005 0.000 0.878 3 E CB -0.000 29.687 29.700 -0.021 0.000 1.066 3 E HN 0.297 nan 8.360 nan 0.000 0.406 4 P HA 0.005 nan 4.420 nan 0.000 0.261 4 P C 0.370 177.653 177.300 -0.029 0.000 1.183 4 P CA 0.579 63.669 63.100 -0.017 0.000 0.761 4 P CB 0.194 31.884 31.700 -0.018 0.000 0.785 5 G N 3.602 112.391 108.800 -0.018 0.000 2.451 5 G HA2 -0.313 3.647 3.960 0.000 0.000 0.296 5 G HA3 -0.313 3.647 3.960 0.000 0.000 0.296 5 G C 0.918 175.797 174.900 -0.036 0.000 0.922 5 G CA 0.443 45.533 45.100 -0.016 0.000 1.074 5 G HN 0.620 nan 8.290 nan 0.000 0.509 6 I N -0.805 119.742 120.570 -0.039 0.000 2.361 6 I HA -0.091 4.079 4.170 0.000 0.000 0.251 6 I C 2.075 178.175 176.117 -0.029 0.000 1.133 6 I CA 2.229 63.460 61.300 -0.116 0.000 1.413 6 I CB 0.016 37.967 38.000 -0.081 0.000 1.073 6 I HN 0.287 nan 8.210 nan 0.000 0.424 7 D N 0.903 121.375 120.400 0.119 0.000 2.084 7 D HA -0.176 4.464 4.640 0.000 0.000 0.196 7 D C 2.138 178.521 176.300 0.140 0.000 0.985 7 D CA 1.433 55.562 54.000 0.216 0.000 0.826 7 D CB -0.271 40.606 40.800 0.129 0.000 0.978 7 D HN 0.400 nan 8.370 nan 0.000 0.456 8 K N 0.616 121.052 120.400 0.060 0.000 2.127 8 K HA -0.139 4.181 4.320 0.000 0.000 0.208 8 K C 2.349 178.959 176.600 0.017 0.000 1.047 8 K CA 0.839 57.146 56.287 0.033 0.000 0.927 8 K CB -0.212 32.292 32.500 0.007 0.000 0.716 8 K HN 0.164 nan 8.250 nan 0.000 0.450 9 L N -0.179 121.024 121.223 -0.034 0.000 1.988 9 L HA -0.128 4.212 4.340 0.000 0.000 0.207 9 L C 2.382 179.224 176.870 -0.047 0.000 1.071 9 L CA 1.344 56.120 54.840 -0.107 0.000 0.744 9 L CB -0.602 41.318 42.059 -0.231 0.000 0.893 9 L HN 0.096 nan 8.230 nan 0.000 0.433 10 F N 0.584 120.508 119.950 -0.044 0.000 2.115 10 F HA -0.281 4.246 4.527 0.000 0.000 0.300 10 F C 2.469 178.252 175.800 -0.028 0.000 1.092 10 F CA 1.177 59.150 58.000 -0.045 0.000 1.245 10 F CB -0.588 38.386 39.000 -0.042 0.000 0.995 10 F HN 0.147 nan 8.300 nan 0.000 0.481 11 G N -1.125 107.794 108.800 0.200 0.000 2.443 11 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 11 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 11 G C 1.478 176.439 174.900 0.103 0.000 1.131 11 G CA 0.298 45.468 45.100 0.117 0.000 0.775 11 G HN 0.193 nan 8.290 nan 0.000 0.547 12 M N 1.055 120.709 119.600 0.090 0.000 2.659 12 M HA 0.149 4.629 4.480 0.000 0.000 0.243 12 M C 0.632 177.070 176.300 0.230 0.000 1.111 12 M CA 0.377 55.749 55.300 0.121 0.000 1.070 12 M CB -0.159 32.472 32.600 0.053 0.000 1.525 12 M HN 0.127 nan 8.290 nan 0.000 0.517 13 V N -2.638 117.384 119.914 0.181 0.000 2.919 13 V HA 0.364 4.484 4.120 0.000 0.000 0.316 13 V C 0.751 176.954 176.094 0.181 0.000 1.077 13 V CA -0.879 61.577 62.300 0.260 0.000 0.977 13 V CB 1.417 33.336 31.823 0.159 0.000 1.039 13 V HN 0.264 nan 8.190 nan 0.000 0.441 14 D N 1.013 121.519 120.400 0.176 0.000 2.194 14 D HA 0.007 4.647 4.640 0.000 0.000 0.204 14 D C 0.842 177.180 176.300 0.062 0.000 0.964 14 D CA 0.776 54.832 54.000 0.093 0.000 0.846 14 D CB 0.576 41.417 40.800 0.069 0.000 0.962 14 D HN 0.493 nan 8.370 nan 0.000 0.490 15 S N -0.638 115.108 115.700 0.077 0.000 2.541 15 S HA 0.211 4.681 4.470 0.000 0.000 0.280 15 S C 0.507 175.103 174.600 -0.006 0.000 1.112 15 S CA -0.857 57.351 58.200 0.012 0.000 0.925 15 S CB 2.713 65.936 63.200 0.038 0.000 1.067 15 S HN 0.074 nan 8.310 nan 0.000 0.479 16 K N 2.466 122.772 120.400 -0.157 0.000 2.020 16 K HA -0.171 4.149 4.320 0.000 0.000 0.212 16 K C 0.701 177.242 176.600 -0.099 0.000 1.050 16 K CA 2.125 58.333 56.287 -0.132 0.000 0.929 16 K CB -0.377 31.822 32.500 -0.502 0.000 0.714 16 K HN 0.738 nan 8.250 nan 0.000 0.443 17 Y N 0.579 120.955 120.300 0.127 0.000 2.639 17 Y HA -0.012 4.538 4.550 0.000 0.000 0.297 17 Y C 2.335 178.278 175.900 0.072 0.000 1.151 17 Y CA 0.694 58.846 58.100 0.087 0.000 1.335 17 Y CB -0.419 38.082 38.460 0.069 0.000 0.994 17 Y HN 0.181 nan 8.280 nan 0.000 0.548 18 R N 0.169 120.770 120.500 0.169 0.000 2.066 18 R HA -0.072 4.268 4.340 0.000 0.000 0.224 18 R C 2.139 178.487 176.300 0.079 0.000 1.122 18 R CA 0.752 56.940 56.100 0.146 0.000 0.974 18 R CB -0.498 29.908 30.300 0.175 0.000 0.871 18 R HN 0.307 nan 8.270 nan 0.000 0.435 19 L N 0.846 122.082 121.223 0.023 0.000 2.051 19 L HA -0.193 4.147 4.340 0.000 0.000 0.214 19 L C 1.815 178.640 176.870 -0.075 0.000 1.076 19 L CA 2.260 57.041 54.840 -0.099 0.000 0.758 19 L CB -0.914 41.065 42.059 -0.134 0.000 0.890 19 L HN 0.192 nan 8.230 nan 0.000 0.433 20 T N -0.986 113.571 114.554 0.005 0.000 2.788 20 T HA -0.134 4.216 4.350 0.000 0.000 0.268 20 T C 1.907 176.623 174.700 0.025 0.000 1.044 20 T CA 1.614 63.729 62.100 0.024 0.000 1.139 20 T CB -0.295 68.634 68.868 0.102 0.000 0.867 20 T HN 0.268 nan 8.240 nan 0.000 0.454 21 V N 1.209 121.152 119.914 0.049 0.000 2.379 21 V HA -0.122 3.998 4.120 0.000 0.000 0.245 21 V C 2.620 178.729 176.094 0.026 0.000 1.044 21 V CA 1.082 63.410 62.300 0.047 0.000 1.036 21 V CB -0.815 31.051 31.823 0.073 0.000 0.664 21 V HN 0.311 nan 8.190 nan 0.000 0.453 22 V N 0.121 120.037 119.914 0.004 0.000 2.219 22 V HA -0.272 3.848 4.120 0.000 0.000 0.248 22 V C 2.464 178.534 176.094 -0.041 0.000 1.053 22 V CA 2.262 64.544 62.300 -0.029 0.000 1.009 22 V CB -0.853 30.865 31.823 -0.175 0.000 0.636 22 V HN 0.384 nan 8.190 nan 0.000 0.445 23 V N 0.435 120.308 119.914 -0.069 0.000 2.278 23 V HA -0.340 3.780 4.120 0.000 0.000 0.251 23 V C 2.738 178.826 176.094 -0.011 0.000 1.062 23 V CA 2.407 64.678 62.300 -0.048 0.000 1.038 23 V CB -1.351 30.436 31.823 -0.060 0.000 0.646 23 V HN 0.594 nan 8.190 nan 0.000 0.447 24 A N -0.352 122.466 122.820 -0.004 0.000 1.877 24 A HA -0.216 4.104 4.320 0.000 0.000 0.216 24 A C 2.283 179.874 177.584 0.012 0.000 1.186 24 A CA 1.900 53.942 52.037 0.008 0.000 0.620 24 A CB -0.419 18.587 19.000 0.011 0.000 0.822 24 A HN 0.571 nan 8.150 nan 0.000 0.443 25 K N -0.900 119.508 120.400 0.014 0.000 2.148 25 K HA -0.129 4.191 4.320 0.000 0.000 0.204 25 K C 2.230 178.841 176.600 0.018 0.000 1.050 25 K CA 1.334 57.633 56.287 0.020 0.000 0.942 25 K CB -0.106 32.413 32.500 0.031 0.000 0.724 25 K HN 0.346 nan 8.250 nan 0.000 0.446 26 R N 1.696 122.201 120.500 0.009 0.000 2.090 26 R HA -0.010 4.330 4.340 0.000 0.000 0.228 26 R C 1.962 178.264 176.300 0.003 0.000 1.110 26 R CA 1.580 57.681 56.100 0.001 0.000 0.973 26 R CB -0.630 29.665 30.300 -0.008 0.000 0.869 26 R HN 0.133 nan 8.270 nan 0.000 0.440 27 A N 0.399 123.230 122.820 0.019 0.000 1.933 27 A HA -0.185 4.135 4.320 0.000 0.000 0.218 27 A C 2.082 179.689 177.584 0.037 0.000 1.175 27 A CA 1.511 53.573 52.037 0.042 0.000 0.628 27 A CB -0.495 18.535 19.000 0.049 0.000 0.814 27 A HN 0.543 nan 8.150 nan 0.000 0.444 28 Q N -0.401 119.409 119.800 0.017 0.000 2.002 28 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 28 Q C 2.417 178.405 176.000 -0.020 0.000 0.988 28 Q CA 2.188 57.990 55.803 -0.002 0.000 0.843 28 Q CB -0.326 28.408 28.738 -0.006 0.000 0.908 28 Q HN 0.966 nan 8.270 nan 0.000 0.420 29 Q N 0.043 119.844 119.800 0.003 0.000 2.170 29 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 29 Q C 1.928 177.947 176.000 0.031 0.000 0.976 29 Q CA 1.022 56.865 55.803 0.067 0.000 0.858 29 Q CB -0.271 28.572 28.738 0.175 0.000 0.907 29 Q HN 0.217 nan 8.270 nan 0.000 0.433 30 L N 0.706 121.896 121.223 -0.053 0.000 2.042 30 L HA -0.142 4.198 4.340 0.000 0.000 0.210 30 L C 2.166 178.999 176.870 -0.063 0.000 1.076 30 L CA 1.674 56.371 54.840 -0.239 0.000 0.749 30 L CB -0.410 41.427 42.059 -0.371 0.000 0.893 30 L HN 0.331 nan 8.230 nan 0.000 0.432 31 L N -2.640 118.679 121.223 0.159 0.000 2.145 31 L HA -0.047 4.293 4.340 0.000 0.000 0.201 31 L C 2.598 179.502 176.870 0.056 0.000 1.075 31 L CA 0.200 55.187 54.840 0.244 0.000 0.773 31 L CB -0.506 41.621 42.059 0.113 0.000 0.936 31 L HN 0.017 nan 8.230 nan 0.000 0.451 32 R N 0.169 120.627 120.500 -0.070 0.000 2.103 32 R HA -0.144 4.196 4.340 0.000 0.000 0.234 32 R C 2.305 178.504 176.300 -0.167 0.000 1.132 32 R CA 1.624 57.608 56.100 -0.194 0.000 0.925 32 R CB -0.872 29.181 30.300 -0.412 0.000 0.842 32 R HN 0.364 nan 8.270 nan 0.000 0.430 33 H N -0.757 118.315 119.070 0.003 0.000 2.567 33 H HA 0.238 4.794 4.556 0.000 0.000 0.276 33 H C 0.506 175.869 175.328 0.058 0.000 1.016 33 H CA 1.101 57.158 56.048 0.016 0.000 1.186 33 H CB -0.351 29.387 29.762 -0.041 0.000 1.351 33 H HN 0.391 nan 8.280 nan 0.000 0.605 34 G N -0.050 108.834 108.800 0.139 0.000 2.697 34 G HA2 -0.181 3.779 3.960 0.000 0.000 0.684 34 G HA3 -0.181 3.779 3.960 0.000 0.000 0.684 34 G C -0.375 174.610 174.900 0.143 0.000 1.274 34 G CA -0.614 44.577 45.100 0.151 0.000 0.806 34 G HN 0.145 nan 8.290 nan 0.000 0.644 35 F N 0.930 120.867 119.950 -0.023 0.000 2.802 35 F HA 0.245 4.772 4.527 0.000 0.000 0.300 35 F C 2.235 178.018 175.800 -0.027 0.000 1.168 35 F CA 0.627 58.560 58.000 -0.111 0.000 1.433 35 F CB 0.407 39.267 39.000 -0.233 0.000 1.115 35 F HN 0.315 nan 8.300 nan 0.000 0.582 36 K N 0.239 120.699 120.400 0.100 0.000 2.476 36 K HA 0.064 4.384 4.320 0.000 0.000 0.196 36 K C 0.016 176.724 176.600 0.180 0.000 1.025 36 K CA 0.120 56.504 56.287 0.161 0.000 1.138 36 K CB -0.729 31.891 32.500 0.200 0.000 0.860 36 K HN 0.169 nan 8.250 nan 0.000 0.515 37 N N 1.424 120.147 118.700 0.039 0.000 3.167 37 N HA -0.046 4.694 4.740 0.000 0.000 0.318 37 N C -0.208 175.247 175.510 -0.091 0.000 1.268 37 N CA 0.336 53.318 53.050 -0.114 0.000 1.197 37 N CB 0.184 38.438 38.487 -0.388 0.000 1.464 37 N HN -0.006 nan 8.380 nan 0.000 0.555 38 T N -1.787 112.818 114.554 0.084 0.000 2.930 38 T HA 0.416 4.766 4.350 0.000 0.000 0.290 38 T C 0.945 175.687 174.700 0.070 0.000 1.052 38 T CA -0.840 61.313 62.100 0.089 0.000 1.017 38 T CB 1.125 70.124 68.868 0.219 0.000 1.137 38 T HN -0.006 nan 8.240 nan 0.000 0.511 39 V N 1.195 121.120 119.914 0.019 0.000 3.578 39 V HA 0.374 4.494 4.120 0.000 0.000 0.290 39 V C 0.351 176.425 176.094 -0.033 0.000 1.376 39 V CA 0.192 62.497 62.300 0.007 0.000 1.083 39 V CB -0.307 31.516 31.823 0.000 0.000 0.911 39 V HN 0.629 nan 8.190 nan 0.000 0.433 40 L N -2.217 118.958 121.223 -0.080 0.000 3.320 40 L HA 0.633 4.973 4.340 0.000 0.000 0.331 40 L C 1.163 177.921 176.870 -0.187 0.000 1.306 40 L CA 0.359 55.124 54.840 -0.125 0.000 0.892 40 L CB 0.010 41.982 42.059 -0.145 0.000 1.337 40 L HN 0.148 nan 8.230 nan 0.000 0.604 41 E N 1.199 121.302 120.200 -0.160 0.000 2.028 41 E HA 0.024 4.374 4.350 0.000 0.000 0.191 41 E C -0.743 175.726 176.600 -0.219 0.000 0.988 41 E CA 1.253 57.529 56.400 -0.207 0.000 0.799 41 E CB -0.807 28.834 29.700 -0.097 0.000 0.755 41 E HN 0.430 nan 8.360 nan 0.000 0.447 42 P HA -0.305 nan 4.420 nan 0.000 0.236 42 P C 1.063 178.260 177.300 -0.171 0.000 0.865 42 P CA 2.329 65.349 63.100 -0.134 0.000 1.105 42 P CB -0.284 31.362 31.700 -0.089 0.000 0.694 43 E N 0.744 120.864 120.200 -0.133 0.000 2.001 43 E HA -0.125 4.225 4.350 0.000 0.000 0.193 43 E C 0.211 176.727 176.600 -0.140 0.000 0.994 43 E CA 1.519 57.848 56.400 -0.118 0.000 0.815 43 E CB -0.956 28.697 29.700 -0.078 0.000 0.770 43 E HN 0.439 nan 8.360 nan 0.000 0.453 44 E N 1.400 121.521 120.200 -0.133 0.000 2.114 44 E HA 0.376 4.726 4.350 0.000 0.000 0.266 44 E C -0.544 175.951 176.600 -0.176 0.000 0.896 44 E CA -0.543 55.781 56.400 -0.127 0.000 0.750 44 E CB 1.405 31.057 29.700 -0.081 0.000 1.121 44 E HN 0.177 nan 8.360 nan 0.000 0.413 45 R N 1.635 122.002 120.500 -0.222 0.000 3.080 45 R HA 0.589 4.929 4.340 0.000 0.000 0.248 45 R C -2.929 173.230 176.300 -0.235 0.000 1.324 45 R CA -2.239 53.674 56.100 -0.312 0.000 1.036 45 R CB -1.409 28.621 30.300 -0.450 0.000 1.360 45 R HN 0.135 nan 8.270 nan 0.000 0.479 46 P HA 0.205 nan 4.420 nan 0.000 0.268 46 P C -1.246 176.194 177.300 0.234 0.000 1.205 46 P CA -0.167 62.847 63.100 -0.145 0.000 0.771 46 P CB 0.470 31.868 31.700 -0.503 0.000 0.858 47 K N 1.909 122.450 120.400 0.234 0.000 2.557 47 K HA 0.673 4.993 4.320 0.000 0.000 0.261 47 K C -1.380 175.290 176.600 0.117 0.000 0.932 47 K CA -0.896 55.547 56.287 0.259 0.000 0.829 47 K CB 1.964 34.657 32.500 0.320 0.000 1.358 47 K HN 0.355 nan 8.250 nan 0.000 0.430 48 M N 1.460 121.083 119.600 0.039 0.000 2.690 48 M HA 0.248 4.728 4.480 0.000 0.000 0.302 48 M C -0.686 175.587 176.300 -0.045 0.000 1.234 48 M CA -0.421 54.884 55.300 0.007 0.000 0.853 48 M CB 2.597 35.204 32.600 0.013 0.000 1.748 48 M HN 0.856 nan 8.290 nan 0.000 0.469 49 Q N -0.189 119.592 119.800 -0.033 0.000 2.172 49 Q HA 0.199 4.539 4.340 0.000 0.000 0.217 49 Q C 0.286 176.258 176.000 -0.046 0.000 0.832 49 Q CA 0.070 55.846 55.803 -0.044 0.000 1.010 49 Q CB 0.491 29.216 28.738 -0.022 0.000 1.133 49 Q HN 0.948 nan 8.270 nan 0.000 0.489 50 T N 0.323 114.848 114.554 -0.049 0.000 2.962 50 T HA -0.001 4.349 4.350 0.000 0.000 0.270 50 T C 0.375 175.043 174.700 -0.053 0.000 1.088 50 T CA 0.873 62.948 62.100 -0.043 0.000 1.127 50 T CB 0.005 68.849 68.868 -0.039 0.000 0.883 50 T HN 0.282 nan 8.240 nan 0.000 0.493 51 L N -1.676 119.500 121.223 -0.080 0.000 2.947 51 L HA 0.534 4.874 4.340 0.000 0.000 0.272 51 L C -1.027 175.739 176.870 -0.173 0.000 1.071 51 L CA -0.579 54.197 54.840 -0.106 0.000 0.987 51 L CB 1.002 43.000 42.059 -0.101 0.000 1.577 51 L HN -0.479 nan 8.230 nan 0.000 0.373 52 E N 0.140 120.170 120.200 -0.283 0.000 2.419 52 E HA 0.253 4.603 4.350 0.000 0.000 0.190 52 E C 1.463 177.572 176.600 -0.818 0.000 1.040 52 E CA 0.634 56.739 56.400 -0.492 0.000 0.900 52 E CB 0.062 29.447 29.700 -0.526 0.000 1.054 52 E HN 0.854 nan 8.360 nan 0.000 0.462 53 G N 1.076 109.603 108.800 -0.454 0.000 2.621 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 53 G C 1.361 176.167 174.900 -0.156 0.000 1.127 53 G CA 0.283 45.202 45.100 -0.301 0.000 0.747 53 G HN 0.325 nan 8.290 nan 0.000 0.561 54 L N -0.600 120.552 121.223 -0.119 0.000 2.465 54 L HA 0.214 4.554 4.340 0.000 0.000 0.224 54 L C 2.228 179.380 176.870 0.470 0.000 1.145 54 L CA 0.551 55.492 54.840 0.169 0.000 0.834 54 L CB -0.243 41.955 42.059 0.232 0.000 0.944 54 L HN 0.370 nan 8.230 nan 0.000 0.451 55 F N -0.967 119.136 119.950 0.254 0.000 2.411 55 F HA -0.251 4.276 4.527 0.000 0.000 0.299 55 F C 2.082 178.145 175.800 0.440 0.000 1.077 55 F CA 0.410 58.611 58.000 0.335 0.000 1.439 55 F CB -0.154 38.957 39.000 0.184 0.000 1.085 55 F HN 0.321 nan 8.300 nan 0.000 0.564 56 D N 0.253 120.915 120.400 0.436 0.000 3.012 56 D HA -0.016 4.624 4.640 0.000 0.000 0.284 56 D C 0.057 176.355 176.300 -0.004 0.000 1.259 56 D CA 1.158 55.308 54.000 0.250 0.000 1.036 56 D CB 0.189 41.062 40.800 0.121 0.000 1.167 56 D HN 0.227 nan 8.370 nan 0.000 0.429 57 D N -0.789 119.499 120.400 -0.187 0.000 2.996 57 D HA 0.199 4.839 4.640 0.000 0.000 0.343 57 D C -1.986 174.037 176.300 -0.461 0.000 1.574 57 D CA -0.468 53.155 54.000 -0.627 0.000 0.773 57 D CB 1.002 41.456 40.800 -0.577 0.000 1.241 57 D HN 0.108 nan 8.370 nan 0.000 0.469 58 P HA -0.019 nan 4.420 nan 0.000 0.200 58 P C -0.250 176.949 177.300 -0.169 0.000 1.186 58 P CA 0.448 63.470 63.100 -0.131 0.000 0.896 58 P CB 0.302 32.006 31.700 0.007 0.000 0.729 59 N N -0.974 117.698 118.700 -0.046 0.000 2.437 59 N HA 0.333 5.073 4.740 0.000 0.000 0.259 59 N C 0.697 176.226 175.510 0.031 0.000 0.983 59 N CA -0.241 52.806 53.050 -0.004 0.000 0.937 59 N CB 1.188 39.727 38.487 0.086 0.000 1.122 59 N HN -0.010 nan 8.380 nan 0.000 0.499 60 A N 3.881 126.696 122.820 -0.009 0.000 1.834 60 A HA -0.216 4.104 4.320 0.000 0.000 0.216 60 A C 1.617 179.327 177.584 0.210 0.000 1.203 60 A CA 1.570 53.697 52.037 0.150 0.000 0.621 60 A CB -0.552 18.513 19.000 0.108 0.000 0.841 60 A HN 0.852 nan 8.150 nan 0.000 0.446 61 E N -0.309 119.973 120.200 0.138 0.000 2.268 61 E HA -0.070 4.280 4.350 0.000 0.000 0.195 61 E C 1.684 178.384 176.600 0.166 0.000 0.995 61 E CA 1.283 57.758 56.400 0.125 0.000 0.836 61 E CB -0.649 29.089 29.700 0.062 0.000 0.763 61 E HN 0.559 nan 8.360 nan 0.000 0.491 62 T N 0.135 114.814 114.554 0.209 0.000 2.929 62 T HA -0.148 4.202 4.350 0.000 0.000 0.271 62 T C 0.765 175.637 174.700 0.286 0.000 1.085 62 T CA 1.030 63.257 62.100 0.212 0.000 1.125 62 T CB -0.184 68.818 68.868 0.224 0.000 0.874 62 T HN 0.304 nan 8.240 nan 0.000 0.494 63 W N 1.409 122.752 121.300 0.072 0.000 2.519 63 W HA 0.355 5.015 4.660 0.000 0.000 0.313 63 W C 2.822 179.335 176.519 -0.010 0.000 1.156 63 W CA 0.041 57.415 57.345 0.048 0.000 1.394 63 W CB -1.363 28.143 29.460 0.078 0.000 1.154 63 W HN 0.182 nan 8.180 nan 0.000 0.498 64 A N 0.416 123.391 122.820 0.259 0.000 1.909 64 A HA -0.342 3.978 4.320 0.000 0.000 0.221 64 A C 1.968 179.571 177.584 0.033 0.000 1.223 64 A CA 3.130 55.228 52.037 0.101 0.000 0.658 64 A CB -1.086 17.953 19.000 0.064 0.000 0.831 64 A HN 0.334 nan 8.150 nan 0.000 0.462 65 M N -1.438 118.180 119.600 0.029 0.000 2.099 65 M HA -0.131 4.349 4.480 0.000 0.000 0.262 65 M C 2.190 178.471 176.300 -0.031 0.000 1.067 65 M CA 1.997 57.282 55.300 -0.026 0.000 1.124 65 M CB -0.307 32.277 32.600 -0.027 0.000 1.353 65 M HN 0.363 nan 8.290 nan 0.000 0.410 66 K N 1.048 121.441 120.400 -0.011 0.000 2.360 66 K HA -0.151 4.169 4.320 0.000 0.000 0.201 66 K C 1.271 177.829 176.600 -0.070 0.000 1.046 66 K CA 1.599 57.853 56.287 -0.054 0.000 0.940 66 K CB -0.022 32.422 32.500 -0.093 0.000 0.748 66 K HN 0.441 nan 8.250 nan 0.000 0.465 67 E N -0.746 119.426 120.200 -0.047 0.000 2.099 67 E HA -0.012 4.338 4.350 0.000 0.000 0.191 67 E C 1.625 178.197 176.600 -0.047 0.000 0.962 67 E CA 0.491 56.862 56.400 -0.048 0.000 0.826 67 E CB -0.151 29.535 29.700 -0.023 0.000 0.788 67 E HN 0.097 nan 8.360 nan 0.000 0.461 68 L N 1.341 122.529 121.223 -0.058 0.000 2.127 68 L HA -0.130 4.210 4.340 0.000 0.000 0.211 68 L C 1.998 178.822 176.870 -0.077 0.000 1.089 68 L CA 1.296 56.084 54.840 -0.087 0.000 0.757 68 L CB -0.222 41.750 42.059 -0.145 0.000 0.899 68 L HN 0.164 nan 8.230 nan 0.000 0.434 69 L N -1.246 119.937 121.223 -0.068 0.000 2.275 69 L HA -0.088 4.252 4.340 0.000 0.000 0.215 69 L C 0.695 177.543 176.870 -0.037 0.000 1.119 69 L CA 0.636 55.444 54.840 -0.055 0.000 0.790 69 L CB -0.274 41.753 42.059 -0.053 0.000 0.919 69 L HN 0.355 nan 8.230 nan 0.000 0.443 70 T N -2.456 112.076 114.554 -0.037 0.000 2.862 70 T HA 0.374 4.724 4.350 0.000 0.000 0.276 70 T C 0.681 175.376 174.700 -0.009 0.000 0.974 70 T CA -0.192 61.892 62.100 -0.026 0.000 0.966 70 T CB 1.382 70.229 68.868 -0.035 0.000 1.072 70 T HN 0.125 nan 8.240 nan 0.000 0.538 71 G N -0.408 108.393 108.800 0.001 0.000 3.949 71 G HA2 0.239 4.199 3.960 0.000 0.000 0.295 71 G HA3 0.239 4.199 3.960 0.000 0.000 0.295 71 G C 0.831 175.745 174.900 0.024 0.000 1.286 71 G CA -0.540 44.573 45.100 0.021 0.000 1.171 71 G HN 0.573 nan 8.290 nan 0.000 0.586 72 R N -0.591 119.919 120.500 0.016 0.000 2.123 72 R HA 0.280 4.620 4.340 0.000 0.000 0.209 72 R C 0.983 177.302 176.300 0.032 0.000 1.078 72 R CA 0.044 56.155 56.100 0.018 0.000 1.028 72 R CB -0.034 30.269 30.300 0.004 0.000 0.939 72 R HN 0.281 nan 8.270 nan 0.000 0.463 73 L N 1.060 122.306 121.223 0.037 0.000 2.472 73 L HA 0.250 4.590 4.340 0.000 0.000 0.260 73 L C -0.179 176.763 176.870 0.121 0.000 1.209 73 L CA -0.515 54.360 54.840 0.058 0.000 0.817 73 L CB 0.579 42.660 42.059 0.037 0.000 1.106 73 L HN -0.143 nan 8.230 nan 0.000 0.479 74 V N 1.329 121.329 119.914 0.142 0.000 2.524 74 V HA 0.341 4.461 4.120 0.000 0.000 0.297 74 V C -0.704 175.529 176.094 0.233 0.000 1.035 74 V CA -0.482 61.923 62.300 0.176 0.000 0.867 74 V CB 1.263 33.124 31.823 0.063 0.000 1.004 74 V HN 0.564 nan 8.190 nan 0.000 0.426 75 F N 1.997 121.946 119.950 -0.002 0.000 2.427 75 F HA 0.990 5.517 4.527 0.000 0.000 0.348 75 F C 0.353 176.156 175.800 0.005 0.000 1.125 75 F CA -0.544 57.457 58.000 0.002 0.000 0.989 75 F CB 1.587 40.589 39.000 0.004 0.000 1.165 75 F HN 0.609 nan 8.300 nan 0.000 0.442 76 G N 2.351 111.102 108.800 -0.082 0.000 2.714 76 G HA2 0.246 4.206 3.960 0.000 0.000 0.292 76 G HA3 0.246 4.206 3.960 0.000 0.000 0.292 76 G C -0.270 174.597 174.900 -0.054 0.000 1.308 76 G CA -0.574 44.434 45.100 -0.153 0.000 0.964 76 G HN 0.642 nan 8.290 nan 0.000 0.484 77 E N -0.491 119.673 120.200 -0.059 0.000 2.107 77 E HA -0.047 4.303 4.350 0.000 0.000 0.191 77 E C -0.145 176.452 176.600 -0.004 0.000 0.982 77 E CA 0.717 57.107 56.400 -0.016 0.000 0.809 77 E CB 0.168 29.855 29.700 -0.021 0.000 0.756 77 E HN 0.370 nan 8.360 nan 0.000 0.459 78 N N 0.407 119.097 118.700 -0.016 0.000 2.751 78 N HA 0.059 4.799 4.740 0.000 0.000 0.238 78 N C -0.071 175.430 175.510 -0.015 0.000 1.351 78 N CA -0.051 52.994 53.050 -0.008 0.000 0.751 78 N CB 1.090 39.573 38.487 -0.007 0.000 1.342 78 N HN 0.032 nan 8.380 nan 0.000 0.540 79 L N 0.686 121.902 121.223 -0.012 0.000 2.121 79 L HA 0.344 4.684 4.340 0.000 0.000 0.200 79 L C 0.279 177.145 176.870 -0.006 0.000 1.077 79 L CA 1.314 56.145 54.840 -0.015 0.000 0.766 79 L CB 0.287 42.339 42.059 -0.011 0.000 0.931 79 L HN 0.122 nan 8.230 nan 0.000 0.452 80 V N 0.249 120.163 119.914 0.000 0.000 2.531 80 V HA 0.367 4.487 4.120 0.000 0.000 0.301 80 V C -2.208 173.888 176.094 0.005 0.000 1.034 80 V CA -1.717 60.584 62.300 0.001 0.000 0.865 80 V CB 1.212 33.035 31.823 0.001 0.000 0.995 80 V HN 0.144 nan 8.190 nan 0.000 0.424 81 P HA -0.019 nan 4.420 nan 0.000 0.257 81 P C 0.975 178.281 177.300 0.010 0.000 1.162 81 P CA 0.268 63.372 63.100 0.006 0.000 0.762 81 P CB 0.472 32.175 31.700 0.005 0.000 0.753 82 E N 2.564 122.771 120.200 0.012 0.000 2.181 82 E HA -0.327 4.023 4.350 0.000 0.000 0.225 82 E C 1.231 177.842 176.600 0.019 0.000 1.073 82 E CA 1.906 58.316 56.400 0.016 0.000 0.916 82 E CB -0.686 29.023 29.700 0.015 0.000 0.793 82 E HN 0.599 nan 8.360 nan 0.000 0.472 83 D N -0.221 120.189 120.400 0.017 0.000 2.277 83 D HA -0.038 4.602 4.640 0.000 0.000 0.209 83 D C 1.955 178.267 176.300 0.019 0.000 0.970 83 D CA 0.214 54.226 54.000 0.020 0.000 0.874 83 D CB 0.142 40.952 40.800 0.017 0.000 0.982 83 D HN -0.066 nan 8.370 nan 0.000 0.504 84 R N 0.865 121.373 120.500 0.014 0.000 2.285 84 R HA -0.010 4.330 4.340 0.000 0.000 0.213 84 R C 2.401 178.706 176.300 0.008 0.000 1.068 84 R CA 0.378 56.485 56.100 0.012 0.000 1.004 84 R CB -0.548 29.758 30.300 0.008 0.000 0.873 84 R HN 0.327 nan 8.270 nan 0.000 0.467 85 L N 0.154 121.381 121.223 0.007 0.000 2.044 85 L HA -0.144 4.196 4.340 0.000 0.000 0.205 85 L C 2.043 178.903 176.870 -0.015 0.000 1.075 85 L CA 1.533 56.369 54.840 -0.006 0.000 0.747 85 L CB -0.756 41.302 42.059 -0.000 0.000 0.903 85 L HN 0.239 nan 8.230 nan 0.000 0.435 86 Q N 0.711 120.526 119.800 0.024 0.000 2.226 86 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 86 Q C 2.039 178.070 176.000 0.052 0.000 0.975 86 Q CA 1.812 57.657 55.803 0.070 0.000 0.866 86 Q CB -0.452 28.349 28.738 0.106 0.000 0.915 86 Q HN 0.699 nan 8.270 nan 0.000 0.440 87 K N 0.858 121.277 120.400 0.032 0.000 2.007 87 K HA -0.135 4.185 4.320 0.000 0.000 0.206 87 K C 1.981 178.594 176.600 0.022 0.000 1.047 87 K CA 1.179 57.484 56.287 0.031 0.000 0.937 87 K CB 0.084 32.599 32.500 0.024 0.000 0.718 87 K HN 0.102 nan 8.250 nan 0.000 0.438 88 E N 0.562 120.767 120.200 0.008 0.000 2.153 88 E HA -0.200 4.150 4.350 0.000 0.000 0.194 88 E C 1.907 178.517 176.600 0.017 0.000 0.988 88 E CA 1.148 57.556 56.400 0.012 0.000 0.811 88 E CB -0.086 29.618 29.700 0.007 0.000 0.746 88 E HN 0.340 nan 8.360 nan 0.000 0.466 89 M N 0.724 120.294 119.600 -0.051 0.000 2.200 89 M HA -0.113 4.367 4.480 0.000 0.000 0.265 89 M C 1.721 178.022 176.300 0.002 0.000 1.066 89 M CA 1.412 56.628 55.300 -0.140 0.000 1.127 89 M CB 0.159 32.393 32.600 -0.610 0.000 1.379 89 M HN -0.045 nan 8.290 nan 0.000 0.420 90 E N -0.635 119.593 120.200 0.047 0.000 2.106 90 E HA -0.185 4.165 4.350 0.000 0.000 0.192 90 E C 2.087 178.745 176.600 0.098 0.000 0.984 90 E CA 1.036 57.510 56.400 0.123 0.000 0.806 90 E CB -0.101 29.668 29.700 0.115 0.000 0.750 90 E HN 0.506 nan 8.360 nan 0.000 0.458 91 R N 0.260 120.801 120.500 0.068 0.000 2.096 91 R HA -0.069 4.271 4.340 0.000 0.000 0.235 91 R C 2.104 178.421 176.300 0.029 0.000 1.127 91 R CA 1.140 57.265 56.100 0.043 0.000 0.968 91 R CB -0.065 30.252 30.300 0.029 0.000 0.861 91 R HN 0.218 nan 8.270 nan 0.000 0.440 92 I N -1.538 119.065 120.570 0.055 0.000 3.854 92 I HA 0.004 4.174 4.170 0.000 0.000 0.312 92 I C -0.213 175.780 176.117 -0.208 0.000 1.273 92 I CA 0.071 61.337 61.300 -0.057 0.000 1.298 92 I CB 0.471 38.451 38.000 -0.033 0.000 1.071 92 I HN -0.016 nan 8.210 nan 0.000 0.428 93 Y N 2.297 122.595 120.300 -0.004 0.000 2.388 93 Y HA 0.432 4.982 4.550 0.000 0.000 0.328 93 Y C -2.439 173.485 175.900 0.040 0.000 0.963 93 Y CA -2.756 55.353 58.100 0.016 0.000 1.240 93 Y CB 0.665 39.133 38.460 0.012 0.000 1.118 93 Y HN -0.101 nan 8.280 nan 0.000 0.484 94 P HA 0.628 nan 4.420 nan 0.000 0.283 94 P C 0.588 177.950 177.300 0.103 0.000 1.271 94 P CA -0.173 62.977 63.100 0.083 0.000 0.841 94 P CB 1.829 33.548 31.700 0.032 0.000 1.122 95 G N -1.428 107.423 108.800 0.084 0.000 2.901 95 G HA2 -0.126 3.834 3.960 0.000 0.000 0.194 95 G HA3 -0.126 3.834 3.960 0.000 0.000 0.194 95 G C -0.054 174.887 174.900 0.069 0.000 1.020 95 G CA -0.124 45.026 45.100 0.082 0.000 0.787 95 G HN 0.552 nan 8.290 nan 0.000 0.477 96 E N 0.000 120.244 120.200 0.073 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.433 56.400 0.055 0.000 0.976 96 E CB 0.000 29.725 29.700 0.041 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440