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 1shr_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKTA VNALWGKVNV DAVGGEALGR LLVVYPWTQR FFESFGDLSS DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLARNFGK EFTPQMQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.116 176.094 0.037 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 H N 5.671 124.724 119.070 -0.028 0.000 2.640 2 H HA 0.695 5.258 4.556 0.011 0.000 0.297 2 H C -1.669 173.635 175.328 -0.040 0.000 1.073 2 H CA -0.268 55.762 56.048 -0.030 0.000 1.305 2 H CB 1.043 30.792 29.762 -0.022 0.000 1.404 2 H HN 0.553 nan 8.280 nan 0.000 0.459 3 L N 4.544 125.441 121.223 -0.543 0.000 2.362 3 L HA 0.224 4.570 4.340 0.011 0.000 0.271 3 L C 0.878 177.436 176.870 -0.519 0.000 1.002 3 L CA -1.025 53.534 54.840 -0.468 0.000 0.818 3 L CB 2.273 44.174 42.059 -0.263 0.000 1.298 3 L HN 0.667 nan 8.230 nan 0.000 0.420 4 T N -1.392 112.935 114.554 -0.379 0.000 2.748 4 T HA 0.143 4.500 4.350 0.011 0.000 0.304 4 T C -1.974 172.638 174.700 -0.147 0.000 1.041 4 T CA -1.180 60.790 62.100 -0.218 0.000 1.033 4 T CB 0.723 69.525 68.868 -0.112 0.000 0.995 4 T HN 0.353 nan 8.240 nan 0.000 0.536 5 P HA -0.024 nan 4.420 nan 0.000 0.220 5 P C 1.350 178.612 177.300 -0.064 0.000 1.148 5 P CA 0.972 64.033 63.100 -0.065 0.000 0.803 5 P CB 0.090 31.767 31.700 -0.037 0.000 0.782 6 E N -0.468 119.695 120.200 -0.062 0.000 2.112 6 E HA -0.122 4.235 4.350 0.011 0.000 0.190 6 E C 1.869 178.426 176.600 -0.071 0.000 0.979 6 E CA 0.726 57.093 56.400 -0.054 0.000 0.814 6 E CB -0.227 29.448 29.700 -0.042 0.000 0.762 6 E HN 0.416 nan 8.360 nan 0.000 0.460 7 E N 1.128 121.270 120.200 -0.097 0.000 2.106 7 E HA -0.154 4.203 4.350 0.011 0.000 0.192 7 E C 1.958 178.477 176.600 -0.134 0.000 0.984 7 E CA 0.826 57.154 56.400 -0.119 0.000 0.806 7 E CB 0.068 29.678 29.700 -0.149 0.000 0.750 7 E HN 0.104 nan 8.360 nan 0.000 0.458 8 K N 0.082 120.402 120.400 -0.133 0.000 2.057 8 K HA -0.086 4.240 4.320 0.011 0.000 0.207 8 K C 2.259 178.805 176.600 -0.090 0.000 1.049 8 K CA 1.515 57.724 56.287 -0.129 0.000 0.931 8 K CB -0.085 32.346 32.500 -0.115 0.000 0.714 8 K HN 0.029 nan 8.250 nan 0.000 0.440 9 T N 0.927 115.442 114.554 -0.065 0.000 2.788 9 T HA -0.131 4.226 4.350 0.011 0.000 0.268 9 T C 1.912 176.598 174.700 -0.025 0.000 1.044 9 T CA 1.321 63.399 62.100 -0.036 0.000 1.139 9 T CB -0.179 68.672 68.868 -0.028 0.000 0.867 9 T HN 0.316 nan 8.240 nan 0.000 0.454 10 A N 0.909 123.706 122.820 -0.038 0.000 1.873 10 A HA -0.012 4.314 4.320 0.011 0.000 0.215 10 A C 2.577 180.167 177.584 0.009 0.000 1.186 10 A CA 1.181 53.206 52.037 -0.020 0.000 0.616 10 A CB -1.005 17.972 19.000 -0.037 0.000 0.823 10 A HN 0.333 nan 8.150 nan 0.000 0.442 11 V N 1.182 121.067 119.914 -0.049 0.000 2.343 11 V HA -0.254 3.873 4.120 0.011 0.000 0.247 11 V C 2.238 178.380 176.094 0.080 0.000 1.051 11 V CA 2.152 64.407 62.300 -0.075 0.000 1.036 11 V CB -0.886 30.686 31.823 -0.418 0.000 0.654 11 V HN 0.560 nan 8.190 nan 0.000 0.451 12 N N 0.265 118.982 118.700 0.028 0.000 2.270 12 N HA -0.043 4.704 4.740 0.011 0.000 0.181 12 N C 1.884 177.484 175.510 0.151 0.000 1.016 12 N CA 1.448 54.557 53.050 0.099 0.000 0.870 12 N CB -0.324 38.178 38.487 0.026 0.000 0.979 12 N HN 0.485 nan 8.380 nan 0.000 0.431 13 A N 1.156 124.030 122.820 0.089 0.000 1.902 13 A HA -0.080 4.247 4.320 0.011 0.000 0.217 13 A C 2.266 179.893 177.584 0.071 0.000 1.181 13 A CA 0.911 52.990 52.037 0.071 0.000 0.623 13 A CB -0.688 18.333 19.000 0.035 0.000 0.818 13 A HN 0.217 nan 8.150 nan 0.000 0.443 14 L N -1.212 120.046 121.223 0.059 0.000 2.027 14 L HA -0.120 4.227 4.340 0.011 0.000 0.206 14 L C 2.325 179.203 176.870 0.012 0.000 1.074 14 L CA 1.855 56.632 54.840 -0.105 0.000 0.745 14 L CB -0.539 41.444 42.059 -0.125 0.000 0.898 14 L HN 0.677 nan 8.230 nan 0.000 0.433 15 W N 0.411 121.735 121.300 0.041 0.000 2.342 15 W HA -0.176 4.490 4.660 0.010 0.000 0.297 15 W C 1.960 178.534 176.519 0.093 0.000 1.213 15 W CA 1.483 58.890 57.345 0.103 0.000 1.251 15 W CB -0.431 29.116 29.460 0.146 0.000 1.136 15 W HN 0.396 nan 8.180 nan 0.000 0.526 16 G N 0.360 109.283 108.800 0.205 0.000 2.498 16 G HA2 -0.240 3.727 3.960 0.011 0.000 0.219 16 G HA3 -0.240 3.727 3.960 0.011 0.000 0.219 16 G C 1.438 176.368 174.900 0.050 0.000 1.119 16 G CA 0.569 45.733 45.100 0.107 0.000 0.766 16 G HN 0.055 nan 8.290 nan 0.000 0.552 17 K N 0.136 120.587 120.400 0.085 0.000 2.358 17 K HA 0.227 4.554 4.320 0.011 0.000 0.197 17 K C 0.513 177.206 176.600 0.155 0.000 1.025 17 K CA -0.221 56.153 56.287 0.144 0.000 1.104 17 K CB 0.767 33.426 32.500 0.267 0.000 0.855 17 K HN 0.165 nan 8.250 nan 0.000 0.531 18 V N 3.138 123.074 119.914 0.038 0.000 2.655 18 V HA -0.030 4.097 4.120 0.011 0.000 0.300 18 V C 0.764 176.746 176.094 -0.187 0.000 1.044 18 V CA -0.444 61.790 62.300 -0.110 0.000 1.095 18 V CB 0.580 32.093 31.823 -0.517 0.000 0.952 18 V HN 0.241 nan 8.190 nan 0.000 0.485 19 N N 4.166 122.751 118.700 -0.193 0.000 2.402 19 N HA 0.020 4.767 4.740 0.011 0.000 0.259 19 N C 0.925 176.337 175.510 -0.163 0.000 1.167 19 N CA -0.015 52.939 53.050 -0.161 0.000 0.949 19 N CB 1.404 39.794 38.487 -0.161 0.000 1.212 19 N HN 0.581 nan 8.380 nan 0.000 0.493 20 V N 0.282 120.110 119.914 -0.143 0.000 2.867 20 V HA -0.060 4.066 4.120 0.011 0.000 0.260 20 V C 1.068 177.120 176.094 -0.071 0.000 1.099 20 V CA 1.344 63.575 62.300 -0.116 0.000 1.122 20 V CB -0.157 31.620 31.823 -0.076 0.000 0.708 20 V HN 0.412 nan 8.190 nan 0.000 0.490 21 D N 0.312 120.671 120.400 -0.069 0.000 2.354 21 D HA 0.318 4.964 4.640 0.011 0.000 0.209 21 D C 1.820 178.087 176.300 -0.055 0.000 1.015 21 D CA 1.254 55.223 54.000 -0.051 0.000 0.867 21 D CB 1.154 41.927 40.800 -0.046 0.000 0.933 21 D HN 0.631 nan 8.370 nan 0.000 0.520 22 A N -0.151 122.623 122.820 -0.077 0.000 1.975 22 A HA 0.103 4.430 4.320 0.011 0.000 0.197 22 A C 2.158 179.691 177.584 -0.084 0.000 1.537 22 A CA 0.017 52.008 52.037 -0.078 0.000 0.972 22 A CB -0.146 18.799 19.000 -0.092 0.000 1.019 22 A HN 0.012 nan 8.150 nan 0.000 0.488 23 V N 0.831 120.676 119.914 -0.115 0.000 2.282 23 V HA -0.252 3.875 4.120 0.011 0.000 0.249 23 V C 2.802 178.855 176.094 -0.070 0.000 1.057 23 V CA 2.409 64.634 62.300 -0.124 0.000 1.032 23 V CB -1.384 30.326 31.823 -0.188 0.000 0.645 23 V HN 0.579 nan 8.190 nan 0.000 0.447 24 G N -0.258 108.521 108.800 -0.035 0.000 2.440 24 G HA2 -0.169 3.798 3.960 0.011 0.000 0.218 24 G HA3 -0.169 3.798 3.960 0.011 0.000 0.218 24 G C 1.609 176.529 174.900 0.034 0.000 1.154 24 G CA 0.962 46.082 45.100 0.033 0.000 0.767 24 G HN 0.614 nan 8.290 nan 0.000 0.552 25 G N 0.115 108.920 108.800 0.009 0.000 2.422 25 G HA2 -0.129 3.838 3.960 0.011 0.000 0.218 25 G HA3 -0.129 3.838 3.960 0.011 0.000 0.218 25 G C 1.531 176.426 174.900 -0.008 0.000 1.140 25 G CA 1.089 46.194 45.100 0.009 0.000 0.775 25 G HN 0.527 nan 8.290 nan 0.000 0.545 26 E N 0.340 120.522 120.200 -0.030 0.000 2.106 26 E HA -0.003 4.353 4.350 0.011 0.000 0.192 26 E C 2.765 179.348 176.600 -0.028 0.000 0.984 26 E CA 0.817 57.192 56.400 -0.042 0.000 0.806 26 E CB -0.149 29.510 29.700 -0.069 0.000 0.750 26 E HN 0.342 nan 8.360 nan 0.000 0.458 27 A N 1.070 123.882 122.820 -0.014 0.000 1.873 27 A HA -0.151 4.176 4.320 0.011 0.000 0.215 27 A C 2.117 179.726 177.584 0.042 0.000 1.186 27 A CA 1.157 53.201 52.037 0.012 0.000 0.616 27 A CB -0.633 18.380 19.000 0.021 0.000 0.823 27 A HN 0.361 nan 8.150 nan 0.000 0.442 28 L N 0.154 121.408 121.223 0.052 0.000 2.046 28 L HA 0.000 4.347 4.340 0.011 0.000 0.208 28 L C 2.386 179.246 176.870 -0.016 0.000 1.077 28 L CA 2.315 57.179 54.840 0.040 0.000 0.747 28 L CB -1.041 41.052 42.059 0.056 0.000 0.896 28 L HN 0.302 nan 8.230 nan 0.000 0.432 29 G N -0.786 108.004 108.800 -0.017 0.000 2.446 29 G HA2 -0.280 3.687 3.960 0.011 0.000 0.217 29 G HA3 -0.280 3.687 3.960 0.011 0.000 0.217 29 G C 1.768 176.644 174.900 -0.039 0.000 1.168 29 G CA 0.841 45.922 45.100 -0.032 0.000 0.771 29 G HN 0.387 nan 8.290 nan 0.000 0.551 30 R N -0.580 119.901 120.500 -0.031 0.000 2.096 30 R HA 0.006 4.353 4.340 0.011 0.000 0.235 30 R C 2.512 178.787 176.300 -0.042 0.000 1.127 30 R CA 1.075 57.147 56.100 -0.046 0.000 0.968 30 R CB -0.476 29.803 30.300 -0.036 0.000 0.861 30 R HN 0.382 nan 8.270 nan 0.000 0.440 31 L N 1.088 122.326 121.223 0.025 0.000 2.012 31 L HA -0.172 4.174 4.340 0.011 0.000 0.210 31 L C 1.914 178.786 176.870 0.003 0.000 1.073 31 L CA 1.716 56.617 54.840 0.102 0.000 0.748 31 L CB -0.293 41.843 42.059 0.129 0.000 0.891 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 L N -1.707 119.492 121.223 -0.039 0.000 2.131 32 L HA -0.178 4.169 4.340 0.011 0.000 0.210 32 L C 2.281 179.093 176.870 -0.096 0.000 1.092 32 L CA 0.763 55.565 54.840 -0.064 0.000 0.759 32 L CB -0.554 41.465 42.059 -0.066 0.000 0.903 32 L HN 0.161 nan 8.230 nan 0.000 0.435 33 V N -1.366 118.484 119.914 -0.108 0.000 2.446 33 V HA -0.124 4.003 4.120 0.011 0.000 0.244 33 V C 2.253 178.226 176.094 -0.202 0.000 1.039 33 V CA 0.962 63.189 62.300 -0.121 0.000 1.045 33 V CB 0.337 32.102 31.823 -0.096 0.000 0.681 33 V HN 0.142 nan 8.190 nan 0.000 0.459 34 V N -1.329 118.397 119.914 -0.313 0.000 2.453 34 V HA -0.104 4.023 4.120 0.011 0.000 0.247 34 V C 0.755 176.347 176.094 -0.836 0.000 1.048 34 V CA 1.311 63.262 62.300 -0.582 0.000 1.049 34 V CB -0.536 30.818 31.823 -0.782 0.000 0.672 34 V HN 0.607 nan 8.190 nan 0.000 0.457 35 Y N -0.803 119.276 120.300 -0.368 0.000 2.837 35 Y HA 0.394 4.950 4.550 0.010 0.000 0.356 35 Y C -1.750 173.587 175.900 -0.938 0.000 1.035 35 Y CA -3.114 54.432 58.100 -0.923 0.000 1.165 35 Y CB 0.291 38.131 38.460 -1.033 0.000 1.147 35 Y HN 0.167 nan 8.280 nan 0.000 0.628 36 P HA -0.259 nan 4.420 nan 0.000 0.218 36 P C 1.358 178.639 177.300 -0.031 0.000 1.152 36 P CA 2.321 65.348 63.100 -0.121 0.000 0.857 36 P CB -0.054 31.667 31.700 0.035 0.000 0.787 37 W N -0.090 121.291 121.300 0.134 0.000 2.421 37 W HA -0.128 4.536 4.660 0.006 0.000 0.270 37 W C 1.680 178.299 176.519 0.167 0.000 1.233 37 W CA 1.615 59.026 57.345 0.109 0.000 1.226 37 W CB -2.587 26.932 29.460 0.097 0.000 1.121 37 W HN -0.044 nan 8.180 nan 0.000 0.579 38 T N -1.415 113.022 114.554 -0.195 0.000 2.929 38 T HA -0.238 4.119 4.350 0.011 0.000 0.271 38 T C 1.544 176.453 174.700 0.350 0.000 1.085 38 T CA 1.696 63.915 62.100 0.197 0.000 1.125 38 T CB -0.635 68.268 68.868 0.059 0.000 0.874 38 T HN 0.486 nan 8.240 nan 0.000 0.494 39 Q N 0.493 120.399 119.800 0.178 0.000 2.226 39 Q HA -0.036 4.311 4.340 0.011 0.000 0.204 39 Q C 2.491 178.565 176.000 0.124 0.000 0.975 39 Q CA 1.064 56.977 55.803 0.182 0.000 0.866 39 Q CB -0.271 28.520 28.738 0.088 0.000 0.915 39 Q HN 0.568 nan 8.270 nan 0.000 0.440 40 R N 0.121 120.633 120.500 0.021 0.000 2.127 40 R HA -0.162 4.184 4.340 0.011 0.000 0.238 40 R C 1.320 177.444 176.300 -0.292 0.000 1.134 40 R CA 1.271 57.272 56.100 -0.165 0.000 0.975 40 R CB -0.068 30.057 30.300 -0.291 0.000 0.865 40 R HN 0.213 nan 8.270 nan 0.000 0.447 41 F N -1.069 118.804 119.950 -0.128 0.000 2.661 41 F HA 0.017 4.550 4.527 0.010 0.000 0.298 41 F C 0.629 175.977 175.800 -0.752 0.000 1.137 41 F CA 0.627 58.372 58.000 -0.425 0.000 1.454 41 F CB 0.265 38.929 39.000 -0.560 0.000 1.103 41 F HN -0.060 nan 8.300 nan 0.000 0.577 42 F N -0.152 119.707 119.950 -0.152 0.000 2.850 42 F HA 0.177 4.711 4.527 0.010 0.000 0.329 42 F C 1.611 177.246 175.800 -0.275 0.000 1.182 42 F CA -0.715 56.997 58.000 -0.481 0.000 1.270 42 F CB -0.689 37.831 39.000 -0.799 0.000 0.979 42 F HN 0.029 nan 8.300 nan 0.000 0.506 43 E N -0.446 119.745 120.200 -0.016 0.000 2.333 43 E HA -0.184 4.173 4.350 0.011 0.000 0.198 43 E C 1.783 178.444 176.600 0.102 0.000 1.007 43 E CA 1.423 57.848 56.400 0.042 0.000 0.845 43 E CB -0.274 29.427 29.700 0.003 0.000 0.766 43 E HN 0.401 nan 8.360 nan 0.000 0.507 44 S N -0.129 115.647 115.700 0.126 0.000 2.561 44 S HA -0.014 4.462 4.470 0.011 0.000 0.225 44 S C 1.272 176.109 174.600 0.394 0.000 0.977 44 S CA -0.098 58.229 58.200 0.213 0.000 0.926 44 S CB -0.336 62.986 63.200 0.203 0.000 0.769 44 S HN 0.168 nan 8.310 nan 0.000 0.533 45 F N 2.726 122.732 119.950 0.093 0.000 2.780 45 F HA 0.378 4.912 4.527 0.011 0.000 0.299 45 F C 1.997 177.825 175.800 0.047 0.000 1.146 45 F CA -0.465 57.579 58.000 0.074 0.000 1.428 45 F CB -0.797 38.252 39.000 0.081 0.000 1.115 45 F HN 0.482 nan 8.300 nan 0.000 0.583 46 G N 0.225 109.162 108.800 0.229 0.000 2.498 46 G HA2 -0.306 3.661 3.960 0.011 0.000 0.251 46 G HA3 -0.306 3.661 3.960 0.011 0.000 0.251 46 G C -0.523 174.443 174.900 0.111 0.000 1.170 46 G CA -0.176 45.002 45.100 0.129 0.000 0.944 46 G HN 0.261 nan 8.290 nan 0.000 0.567 47 D N 0.989 121.435 120.400 0.077 0.000 2.401 47 D HA 0.450 5.096 4.640 0.011 0.000 0.254 47 D C 1.094 177.433 176.300 0.064 0.000 1.192 47 D CA 0.465 54.500 54.000 0.058 0.000 0.885 47 D CB 0.161 40.983 40.800 0.037 0.000 1.147 47 D HN 0.537 nan 8.370 nan 0.000 0.478 48 L N 2.852 124.109 121.223 0.057 0.000 3.510 48 L HA 0.075 4.422 4.340 0.011 0.000 0.324 48 L C 1.542 178.430 176.870 0.029 0.000 1.307 48 L CA -0.154 54.715 54.840 0.049 0.000 1.011 48 L CB 0.243 42.341 42.059 0.066 0.000 1.422 48 L HN 0.391 nan 8.230 nan 0.000 0.617 49 S N -1.040 114.675 115.700 0.026 0.000 2.547 49 S HA 0.027 4.504 4.470 0.011 0.000 0.235 49 S C 0.786 175.392 174.600 0.009 0.000 0.980 49 S CA 0.423 58.634 58.200 0.019 0.000 0.941 49 S CB -0.201 63.010 63.200 0.019 0.000 0.763 49 S HN 0.474 nan 8.310 nan 0.000 0.532 50 S N -1.061 114.642 115.700 0.004 0.000 2.596 50 S HA 0.587 5.064 4.470 0.011 0.000 0.270 50 S C -2.917 171.676 174.600 -0.011 0.000 1.155 50 S CA -1.277 56.920 58.200 -0.004 0.000 0.827 50 S CB 1.287 64.485 63.200 -0.004 0.000 1.130 50 S HN -0.081 nan 8.310 nan 0.000 0.467 51 P HA -0.108 nan 4.420 nan 0.000 0.215 51 P C 0.683 177.969 177.300 -0.023 0.000 1.157 51 P CA 1.498 64.582 63.100 -0.028 0.000 0.874 51 P CB -0.035 31.645 31.700 -0.032 0.000 0.790 52 D N -1.072 119.316 120.400 -0.019 0.000 2.144 52 D HA -0.094 4.553 4.640 0.011 0.000 0.200 52 D C 1.986 178.278 176.300 -0.013 0.000 0.978 52 D CA 1.447 55.436 54.000 -0.018 0.000 0.833 52 D CB -0.688 40.102 40.800 -0.016 0.000 0.961 52 D HN 0.061 nan 8.370 nan 0.000 0.470 53 A N 0.692 123.507 122.820 -0.007 0.000 1.902 53 A HA -0.132 4.195 4.320 0.011 0.000 0.217 53 A C 2.542 180.128 177.584 0.003 0.000 1.181 53 A CA 1.200 53.237 52.037 -0.000 0.000 0.623 53 A CB -0.681 18.323 19.000 0.007 0.000 0.818 53 A HN 0.138 nan 8.150 nan 0.000 0.443 54 V N 0.008 119.923 119.914 0.001 0.000 2.270 54 V HA -0.257 3.870 4.120 0.011 0.000 0.245 54 V C 2.630 178.720 176.094 -0.007 0.000 1.043 54 V CA 1.971 64.273 62.300 0.004 0.000 1.014 54 V CB -0.679 31.138 31.823 -0.009 0.000 0.645 54 V HN 0.501 nan 8.190 nan 0.000 0.447 55 M N 0.640 120.229 119.600 -0.018 0.000 2.279 55 M HA -0.024 4.462 4.480 0.011 0.000 0.264 55 M C 2.045 178.330 176.300 -0.025 0.000 1.062 55 M CA 1.784 57.069 55.300 -0.025 0.000 1.099 55 M CB -1.637 30.944 32.600 -0.032 0.000 1.394 55 M HN 0.443 nan 8.290 nan 0.000 0.426 56 G N -0.129 108.658 108.800 -0.022 0.000 3.042 56 G HA2 -0.068 3.899 3.960 0.011 0.000 0.212 56 G HA3 -0.068 3.899 3.960 0.011 0.000 0.212 56 G C 0.585 175.469 174.900 -0.027 0.000 1.166 56 G CA -0.258 44.827 45.100 -0.024 0.000 0.767 56 G HN 0.375 nan 8.290 nan 0.000 0.546 57 N N 1.302 119.988 118.700 -0.023 0.000 2.416 57 N HA 0.131 4.878 4.740 0.011 0.000 0.265 57 N C -1.569 173.901 175.510 -0.067 0.000 1.195 57 N CA -1.482 51.547 53.050 -0.035 0.000 0.943 57 N CB 1.857 40.339 38.487 -0.008 0.000 1.115 57 N HN -0.107 nan 8.380 nan 0.000 0.481 58 P HA -0.122 nan 4.420 nan 0.000 0.217 58 P C 0.741 177.951 177.300 -0.151 0.000 1.148 58 P CA 1.448 64.492 63.100 -0.092 0.000 0.828 58 P CB 0.362 32.015 31.700 -0.078 0.000 0.783 59 K N -0.910 119.330 120.400 -0.268 0.000 2.155 59 K HA -0.037 4.290 4.320 0.011 0.000 0.203 59 K C 1.868 178.188 176.600 -0.467 0.000 1.052 59 K CA 0.921 56.879 56.287 -0.548 0.000 0.948 59 K CB -0.564 31.298 32.500 -1.064 0.000 0.728 59 K HN 0.035 nan 8.250 nan 0.000 0.448 60 V N 1.878 121.669 119.914 -0.205 0.000 2.358 60 V HA -0.238 3.888 4.120 0.011 0.000 0.246 60 V C 2.354 178.469 176.094 0.035 0.000 1.047 60 V CA 1.622 63.939 62.300 0.028 0.000 1.035 60 V CB -0.339 31.505 31.823 0.035 0.000 0.658 60 V HN 0.309 nan 8.190 nan 0.000 0.452 61 K N 0.380 120.769 120.400 -0.017 0.000 2.026 61 K HA -0.181 4.146 4.320 0.011 0.000 0.208 61 K C 2.190 178.794 176.600 0.007 0.000 1.048 61 K CA 1.631 57.913 56.287 -0.009 0.000 0.929 61 K CB -0.340 32.142 32.500 -0.030 0.000 0.713 61 K HN 0.406 nan 8.250 nan 0.000 0.439 62 A N 0.352 123.166 122.820 -0.010 0.000 1.877 62 A HA -0.219 4.108 4.320 0.011 0.000 0.216 62 A C 1.966 179.591 177.584 0.069 0.000 1.186 62 A CA 1.946 53.988 52.037 0.009 0.000 0.620 62 A CB -0.936 18.050 19.000 -0.024 0.000 0.822 62 A HN 0.582 nan 8.150 nan 0.000 0.443 63 H N -0.469 118.629 119.070 0.048 0.000 2.389 63 H HA 0.009 4.572 4.556 0.011 0.000 0.299 63 H C 2.158 177.574 175.328 0.147 0.000 1.081 63 H CA 1.587 57.734 56.048 0.166 0.000 1.345 63 H CB -0.433 29.536 29.762 0.345 0.000 1.393 63 H HN 0.376 nan 8.280 nan 0.000 0.520 64 G N 0.301 109.179 108.800 0.131 0.000 2.442 64 G HA2 -0.277 3.690 3.960 0.011 0.000 0.219 64 G HA3 -0.277 3.690 3.960 0.011 0.000 0.219 64 G C 1.593 176.527 174.900 0.056 0.000 1.141 64 G CA 0.808 45.962 45.100 0.091 0.000 0.763 64 G HN 0.383 nan 8.290 nan 0.000 0.554 65 K N 0.400 120.818 120.400 0.030 0.000 2.097 65 K HA -0.045 4.282 4.320 0.011 0.000 0.206 65 K C 2.550 179.173 176.600 0.037 0.000 1.049 65 K CA 1.179 57.485 56.287 0.032 0.000 0.933 65 K CB -0.102 32.408 32.500 0.016 0.000 0.717 65 K HN 0.246 nan 8.250 nan 0.000 0.442 66 K N 0.502 120.887 120.400 -0.025 0.000 2.057 66 K HA -0.107 4.220 4.320 0.011 0.000 0.207 66 K C 2.078 178.688 176.600 0.017 0.000 1.049 66 K CA 1.286 57.546 56.287 -0.046 0.000 0.931 66 K CB -0.175 32.214 32.500 -0.184 0.000 0.714 66 K HN -0.065 nan 8.250 nan 0.000 0.440 67 V N 1.699 121.629 119.914 0.027 0.000 2.343 67 V HA -0.232 3.894 4.120 0.011 0.000 0.247 67 V C 2.216 178.525 176.094 0.359 0.000 1.051 67 V CA 1.389 63.801 62.300 0.187 0.000 1.036 67 V CB -0.402 31.572 31.823 0.251 0.000 0.654 67 V HN 0.219 nan 8.190 nan 0.000 0.451 68 L N 1.252 122.668 121.223 0.321 0.000 2.046 68 L HA -0.053 4.294 4.340 0.011 0.000 0.208 68 L C 2.417 179.552 176.870 0.443 0.000 1.077 68 L CA 2.336 57.434 54.840 0.430 0.000 0.747 68 L CB -1.276 40.918 42.059 0.225 0.000 0.896 68 L HN 0.308 nan 8.230 nan 0.000 0.432 69 G N -1.357 107.597 108.800 0.256 0.000 2.442 69 G HA2 -0.276 3.691 3.960 0.011 0.000 0.219 69 G HA3 -0.276 3.691 3.960 0.011 0.000 0.219 69 G C 1.600 176.598 174.900 0.165 0.000 1.141 69 G CA 0.817 46.034 45.100 0.195 0.000 0.763 69 G HN 0.604 nan 8.290 nan 0.000 0.554 70 A N 0.209 123.115 122.820 0.144 0.000 1.930 70 A HA 0.181 4.508 4.320 0.011 0.000 0.217 70 A C 2.138 179.770 177.584 0.080 0.000 1.175 70 A CA 1.160 53.220 52.037 0.039 0.000 0.627 70 A CB -0.477 18.560 19.000 0.061 0.000 0.815 70 A HN 0.276 nan 8.150 nan 0.000 0.443 71 F N 0.785 120.861 119.950 0.210 0.000 2.186 71 F HA -0.125 4.408 4.527 0.011 0.000 0.299 71 F C 2.803 178.551 175.800 -0.088 0.000 1.090 71 F CA 1.610 59.674 58.000 0.107 0.000 1.307 71 F CB -0.322 38.764 39.000 0.143 0.000 1.019 71 F HN 0.146 nan 8.300 nan 0.000 0.489 72 S N -0.303 115.557 115.700 0.267 0.000 2.368 72 S HA -0.199 4.277 4.470 0.011 0.000 0.225 72 S C 1.629 176.217 174.600 -0.020 0.000 1.030 72 S CA 1.524 59.815 58.200 0.152 0.000 0.999 72 S CB -0.361 63.067 63.200 0.380 0.000 0.844 72 S HN 0.332 nan 8.310 nan 0.000 0.459 73 D N 0.968 121.357 120.400 -0.019 0.000 2.178 73 D HA -0.009 4.637 4.640 0.011 0.000 0.201 73 D C 2.076 178.304 176.300 -0.121 0.000 0.980 73 D CA 1.047 54.989 54.000 -0.097 0.000 0.842 73 D CB -0.683 40.028 40.800 -0.150 0.000 0.948 73 D HN 0.457 nan 8.370 nan 0.000 0.472 74 G N 0.517 109.280 108.800 -0.062 0.000 2.404 74 G HA2 -0.167 3.800 3.960 0.011 0.000 0.215 74 G HA3 -0.167 3.800 3.960 0.011 0.000 0.215 74 G C 1.733 176.602 174.900 -0.053 0.000 1.174 74 G CA 0.096 45.238 45.100 0.069 0.000 0.780 74 G HN 0.258 nan 8.290 nan 0.000 0.537 75 L N 0.741 121.863 121.223 -0.169 0.000 2.191 75 L HA -0.004 4.343 4.340 0.011 0.000 0.212 75 L C 3.247 179.971 176.870 -0.244 0.000 1.103 75 L CA 0.730 55.415 54.840 -0.257 0.000 0.769 75 L CB -0.192 41.593 42.059 -0.456 0.000 0.908 75 L HN 0.318 nan 8.230 nan 0.000 0.438 76 A N -1.459 121.177 122.820 -0.308 0.000 2.014 76 A HA -0.086 4.241 4.320 0.011 0.000 0.218 76 A C 0.777 177.933 177.584 -0.713 0.000 1.163 76 A CA 0.881 52.611 52.037 -0.513 0.000 0.652 76 A CB -0.185 18.425 19.000 -0.650 0.000 0.808 76 A HN 0.464 nan 8.150 nan 0.000 0.449 77 H N -0.842 118.192 119.070 -0.060 0.000 2.514 77 H HA 0.285 4.847 4.556 0.011 0.000 0.226 77 H C 0.357 175.663 175.328 -0.036 0.000 1.421 77 H CA -0.463 55.556 56.048 -0.049 0.000 1.394 77 H CB -0.139 29.589 29.762 -0.056 0.000 1.701 77 H HN 0.232 nan 8.280 nan 0.000 0.515 78 L N -0.174 121.057 121.223 0.013 0.000 2.353 78 L HA -0.134 4.213 4.340 0.011 0.000 0.220 78 L C 1.104 177.989 176.870 0.024 0.000 1.133 78 L CA 1.099 55.940 54.840 0.001 0.000 0.798 78 L CB 0.083 42.111 42.059 -0.052 0.000 0.922 78 L HN 0.213 nan 8.230 nan 0.000 0.445 79 D N -0.843 119.579 120.400 0.038 0.000 2.349 79 D HA -0.031 4.616 4.640 0.011 0.000 0.215 79 D C 0.699 177.013 176.300 0.024 0.000 1.016 79 D CA 0.605 54.623 54.000 0.029 0.000 0.870 79 D CB 0.093 40.909 40.800 0.026 0.000 0.917 79 D HN 0.098 nan 8.370 nan 0.000 0.524 80 N N 0.468 119.191 118.700 0.038 0.000 2.664 80 N HA 0.134 4.880 4.740 0.011 0.000 0.287 80 N C 0.788 176.321 175.510 0.039 0.000 1.869 80 N CA -0.049 53.007 53.050 0.011 0.000 0.832 80 N CB 0.127 38.595 38.487 -0.032 0.000 1.293 80 N HN -0.026 nan 8.380 nan 0.000 0.498 81 L N -0.081 121.190 121.223 0.079 0.000 2.141 81 L HA -0.022 4.325 4.340 0.011 0.000 0.209 81 L C 2.334 179.325 176.870 0.203 0.000 1.094 81 L CA 0.879 55.838 54.840 0.199 0.000 0.763 81 L CB -0.035 42.115 42.059 0.152 0.000 0.908 81 L HN 0.300 nan 8.230 nan 0.000 0.437 82 K N 0.459 120.884 120.400 0.043 0.000 2.032 82 K HA -0.165 4.162 4.320 0.011 0.000 0.209 82 K C 2.032 178.616 176.600 -0.027 0.000 1.048 82 K CA 1.613 57.875 56.287 -0.042 0.000 0.927 82 K CB -0.283 32.111 32.500 -0.177 0.000 0.712 82 K HN 0.330 nan 8.250 nan 0.000 0.441 83 G N -0.400 108.374 108.800 -0.043 0.000 2.403 83 G HA2 -0.171 3.795 3.960 0.011 0.000 0.216 83 G HA3 -0.171 3.795 3.960 0.011 0.000 0.216 83 G C 1.402 176.254 174.900 -0.080 0.000 1.154 83 G CA 1.106 46.170 45.100 -0.061 0.000 0.784 83 G HN 0.314 nan 8.290 nan 0.000 0.538 84 T N 0.917 115.411 114.554 -0.100 0.000 2.746 84 T HA -0.074 4.283 4.350 0.011 0.000 0.267 84 T C 1.572 176.039 174.700 -0.388 0.000 1.039 84 T CA 0.891 62.839 62.100 -0.254 0.000 1.142 84 T CB -0.282 68.400 68.868 -0.309 0.000 0.866 84 T HN 0.260 nan 8.240 nan 0.000 0.444 85 F N 0.758 120.645 119.950 -0.105 0.000 2.660 85 F HA 0.344 4.878 4.527 0.012 0.000 0.302 85 F C 2.239 177.978 175.800 -0.103 0.000 1.103 85 F CA -0.415 57.508 58.000 -0.129 0.000 1.340 85 F CB -0.303 38.582 39.000 -0.191 0.000 1.048 85 F HN 0.057 nan 8.300 nan 0.000 0.551 86 S N 0.561 116.283 115.700 0.036 0.000 2.359 86 S HA -0.294 4.183 4.470 0.011 0.000 0.222 86 S C 2.137 176.749 174.600 0.020 0.000 1.038 86 S CA 2.020 60.236 58.200 0.026 0.000 1.051 86 S CB -0.047 63.152 63.200 -0.001 0.000 0.944 86 S HN 0.398 nan 8.310 nan 0.000 0.433 87 Q N 0.775 120.575 119.800 -0.000 0.000 2.119 87 Q HA 0.143 4.490 4.340 0.011 0.000 0.201 87 Q C 2.220 178.241 176.000 0.035 0.000 0.972 87 Q CA 1.189 56.995 55.803 0.005 0.000 0.847 87 Q CB -0.407 28.324 28.738 -0.012 0.000 0.903 87 Q HN 0.512 nan 8.270 nan 0.000 0.433 88 L N -0.340 120.918 121.223 0.058 0.000 2.141 88 L HA -0.168 4.178 4.340 0.011 0.000 0.209 88 L C 2.389 179.354 176.870 0.159 0.000 1.094 88 L CA 1.144 56.071 54.840 0.144 0.000 0.763 88 L CB -0.422 41.726 42.059 0.150 0.000 0.908 88 L HN 0.253 nan 8.230 nan 0.000 0.437 89 S N -0.338 115.388 115.700 0.042 0.000 2.368 89 S HA -0.250 4.227 4.470 0.011 0.000 0.224 89 S C 1.925 176.518 174.600 -0.011 0.000 1.029 89 S CA 1.642 59.824 58.200 -0.031 0.000 0.988 89 S CB -0.073 63.102 63.200 -0.042 0.000 0.838 89 S HN 0.477 nan 8.310 nan 0.000 0.462 90 E N 0.034 120.232 120.200 -0.004 0.000 2.058 90 E HA -0.189 4.168 4.350 0.011 0.000 0.194 90 E C 2.118 178.705 176.600 -0.022 0.000 0.997 90 E CA 1.455 57.839 56.400 -0.027 0.000 0.801 90 E CB -0.317 29.373 29.700 -0.016 0.000 0.746 90 E HN 0.484 nan 8.360 nan 0.000 0.450 91 L N 0.602 121.831 121.223 0.010 0.000 1.994 91 L HA -0.180 4.167 4.340 0.011 0.000 0.208 91 L C 2.030 178.848 176.870 -0.087 0.000 1.071 91 L CA 2.218 57.031 54.840 -0.045 0.000 0.745 91 L CB -0.632 41.396 42.059 -0.052 0.000 0.892 91 L HN 0.202 nan 8.230 nan 0.000 0.431 92 H N -1.906 117.147 119.070 -0.029 0.000 2.395 92 H HA -0.051 4.511 4.556 0.011 0.000 0.299 92 H C 2.199 177.571 175.328 0.073 0.000 1.070 92 H CA 1.785 57.855 56.048 0.038 0.000 1.356 92 H CB -0.426 29.406 29.762 0.116 0.000 1.401 92 H HN 0.412 nan 8.280 nan 0.000 0.524 93 C N -0.037 119.322 119.300 0.098 0.000 2.602 93 C HA -0.008 4.459 4.460 0.011 0.000 0.282 93 C C 2.114 177.080 174.990 -0.040 0.000 1.313 93 C CA 0.473 59.441 59.018 -0.083 0.000 1.699 93 C CB -0.104 27.268 27.740 -0.613 0.000 2.124 93 C HN 0.576 nan 8.230 nan 0.000 0.509 94 D N 0.596 120.942 120.400 -0.090 0.000 2.194 94 D HA -0.066 4.580 4.640 0.011 0.000 0.204 94 D C 2.164 178.366 176.300 -0.163 0.000 0.964 94 D CA 0.938 54.911 54.000 -0.045 0.000 0.846 94 D CB -0.328 40.445 40.800 -0.045 0.000 0.962 94 D HN 0.420 nan 8.370 nan 0.000 0.490 95 K N 0.303 120.573 120.400 -0.216 0.000 2.190 95 K HA 0.150 4.476 4.320 0.011 0.000 0.202 95 K C 1.907 178.251 176.600 -0.428 0.000 1.045 95 K CA 0.175 56.296 56.287 -0.276 0.000 0.976 95 K CB 0.312 32.722 32.500 -0.150 0.000 0.849 95 K HN 0.126 nan 8.250 nan 0.000 0.468 96 L N -0.005 121.036 121.223 -0.303 0.000 2.554 96 L HA 0.087 4.434 4.340 0.011 0.000 0.225 96 L C -0.165 176.716 176.870 0.019 0.000 1.104 96 L CA 0.074 54.820 54.840 -0.156 0.000 0.866 96 L CB -0.164 41.816 42.059 -0.131 0.000 1.047 96 L HN 0.269 nan 8.230 nan 0.000 0.468 97 H N -1.193 117.978 119.070 0.168 0.000 2.791 97 H HA -0.108 4.454 4.556 0.011 0.000 0.302 97 H C -0.019 175.456 175.328 0.246 0.000 1.198 97 H CA 0.176 56.359 56.048 0.225 0.000 1.145 97 H CB -2.277 27.600 29.762 0.192 0.000 1.385 97 H HN 0.049 nan 8.280 nan 0.000 0.409 98 V N 1.175 121.214 119.914 0.208 0.000 2.479 98 V HA -0.007 4.119 4.120 0.011 0.000 0.281 98 V C 1.191 177.240 176.094 -0.076 0.000 1.031 98 V CA -0.009 62.252 62.300 -0.065 0.000 1.038 98 V CB 1.065 32.759 31.823 -0.214 0.000 0.981 98 V HN 0.328 nan 8.190 nan 0.000 0.478 99 D N 6.365 126.693 120.400 -0.121 0.000 2.424 99 D HA 0.128 4.775 4.640 0.011 0.000 0.244 99 D C -1.458 174.501 176.300 -0.569 0.000 1.134 99 D CA -1.072 52.762 54.000 -0.275 0.000 0.881 99 D CB 1.465 42.167 40.800 -0.163 0.000 1.191 99 D HN 0.276 nan 8.370 nan 0.000 0.445 100 P HA -0.191 nan 4.420 nan 0.000 0.217 100 P C 0.880 177.951 177.300 -0.381 0.000 1.148 100 P CA 0.980 63.739 63.100 -0.569 0.000 0.828 100 P CB 0.168 31.756 31.700 -0.187 0.000 0.783 101 E N -0.140 119.911 120.200 -0.248 0.000 2.160 101 E HA -0.201 4.155 4.350 0.011 0.000 0.195 101 E C 1.697 178.236 176.600 -0.103 0.000 0.991 101 E CA 1.423 57.750 56.400 -0.122 0.000 0.810 101 E CB -0.991 28.654 29.700 -0.092 0.000 0.742 101 E HN 0.185 nan 8.360 nan 0.000 0.466 102 N N -0.426 118.174 118.700 -0.166 0.000 2.309 102 N HA -0.118 4.629 4.740 0.011 0.000 0.182 102 N C 1.352 176.883 175.510 0.036 0.000 1.018 102 N CA 0.901 53.913 53.050 -0.063 0.000 0.876 102 N CB -0.263 38.207 38.487 -0.029 0.000 0.972 102 N HN 0.229 nan 8.380 nan 0.000 0.434 103 F N 1.590 121.549 119.950 0.015 0.000 2.146 103 F HA 0.001 4.535 4.527 0.012 0.000 0.298 103 F C 2.541 178.353 175.800 0.020 0.000 1.096 103 F CA 0.490 58.489 58.000 -0.002 0.000 1.275 103 F CB -0.865 38.109 39.000 -0.042 0.000 1.008 103 F HN 0.010 nan 8.300 nan 0.000 0.480 104 R N 0.664 121.276 120.500 0.187 0.000 2.075 104 R HA -0.120 4.227 4.340 0.011 0.000 0.232 104 R C 2.161 178.510 176.300 0.082 0.000 1.126 104 R CA 1.099 57.271 56.100 0.120 0.000 0.963 104 R CB -0.389 29.954 30.300 0.073 0.000 0.858 104 R HN 0.295 nan 8.270 nan 0.000 0.435 105 L N 0.543 121.771 121.223 0.008 0.000 2.017 105 L HA -0.201 4.146 4.340 0.011 0.000 0.208 105 L C 2.466 179.371 176.870 0.058 0.000 1.073 105 L CA 0.716 55.502 54.840 -0.090 0.000 0.745 105 L CB -0.509 41.286 42.059 -0.440 0.000 0.894 105 L HN 0.265 nan 8.230 nan 0.000 0.432 106 L N 0.375 121.672 121.223 0.122 0.000 2.083 106 L HA -0.060 4.287 4.340 0.011 0.000 0.209 106 L C 2.322 179.310 176.870 0.198 0.000 1.083 106 L CA 1.988 56.942 54.840 0.189 0.000 0.752 106 L CB -1.070 41.138 42.059 0.248 0.000 0.899 106 L HN 0.131 nan 8.230 nan 0.000 0.433 107 G N -0.823 108.105 108.800 0.214 0.000 2.418 107 G HA2 -0.313 3.654 3.960 0.011 0.000 0.217 107 G HA3 -0.313 3.654 3.960 0.011 0.000 0.217 107 G C 1.451 176.434 174.900 0.139 0.000 1.158 107 G CA 0.994 46.223 45.100 0.215 0.000 0.771 107 G HN 0.573 nan 8.290 nan 0.000 0.545 108 N N -0.233 118.546 118.700 0.132 0.000 2.188 108 N HA -0.064 4.682 4.740 0.011 0.000 0.184 108 N C 2.195 177.770 175.510 0.108 0.000 1.018 108 N CA 0.687 53.810 53.050 0.123 0.000 0.858 108 N CB 0.011 38.574 38.487 0.127 0.000 0.989 108 N HN 0.167 nan 8.380 nan 0.000 0.426 109 V N 1.368 121.357 119.914 0.125 0.000 2.358 109 V HA -0.177 3.950 4.120 0.011 0.000 0.246 109 V C 2.182 178.289 176.094 0.021 0.000 1.047 109 V CA 1.102 63.461 62.300 0.098 0.000 1.035 109 V CB -0.422 31.484 31.823 0.137 0.000 0.658 109 V HN 0.299 nan 8.190 nan 0.000 0.452 110 L N 0.047 121.275 121.223 0.009 0.000 2.042 110 L HA -0.126 4.221 4.340 0.011 0.000 0.210 110 L C 2.348 179.146 176.870 -0.120 0.000 1.076 110 L CA 1.870 56.662 54.840 -0.079 0.000 0.749 110 L CB -0.541 41.410 42.059 -0.180 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.194 118.689 119.914 -0.052 0.000 2.343 111 V HA -0.359 3.768 4.120 0.011 0.000 0.247 111 V C 2.635 178.613 176.094 -0.195 0.000 1.051 111 V CA 1.916 64.179 62.300 -0.062 0.000 1.036 111 V CB -0.835 31.067 31.823 0.131 0.000 0.654 111 V HN 0.649 nan 8.190 nan 0.000 0.451 112 C N -0.724 118.523 119.300 -0.089 0.000 2.425 112 C HA -0.099 4.368 4.460 0.011 0.000 0.277 112 C C 2.745 177.631 174.990 -0.173 0.000 1.280 112 C CA 0.833 59.793 59.018 -0.097 0.000 1.744 112 C CB -0.820 26.904 27.740 -0.026 0.000 1.989 112 C HN 0.450 nan 8.230 nan 0.000 0.491 113 V N 0.831 120.644 119.914 -0.169 0.000 2.358 113 V HA -0.197 3.930 4.120 0.011 0.000 0.246 113 V C 2.325 178.263 176.094 -0.260 0.000 1.047 113 V CA 1.725 63.918 62.300 -0.179 0.000 1.035 113 V CB -0.586 31.154 31.823 -0.137 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.077 121.073 121.223 -0.379 0.000 2.083 114 L HA -0.159 4.188 4.340 0.011 0.000 0.209 114 L C 2.713 179.213 176.870 -0.617 0.000 1.083 114 L CA 1.554 56.115 54.840 -0.466 0.000 0.752 114 L CB -0.761 40.838 42.059 -0.766 0.000 0.899 114 L HN 0.368 nan 8.230 nan 0.000 0.433 115 A N -0.159 122.139 122.820 -0.870 0.000 1.898 115 A HA -0.225 4.102 4.320 0.011 0.000 0.216 115 A C 2.441 179.924 177.584 -0.169 0.000 1.181 115 A CA 1.528 53.267 52.037 -0.496 0.000 0.620 115 A CB -0.519 18.342 19.000 -0.232 0.000 0.819 115 A HN 0.308 nan 8.150 nan 0.000 0.442 116 R N -0.322 120.069 120.500 -0.181 0.000 2.115 116 R HA -0.075 4.272 4.340 0.011 0.000 0.230 116 R C 1.537 177.743 176.300 -0.156 0.000 1.111 116 R CA 1.432 57.455 56.100 -0.128 0.000 0.976 116 R CB -0.190 30.036 30.300 -0.123 0.000 0.870 116 R HN 0.567 nan 8.270 nan 0.000 0.445 117 N N -0.799 117.765 118.700 -0.227 0.000 2.376 117 N HA -0.064 4.682 4.740 0.011 0.000 0.177 117 N C 0.725 175.923 175.510 -0.519 0.000 1.024 117 N CA 0.918 53.736 53.050 -0.387 0.000 0.893 117 N CB 0.216 38.395 38.487 -0.512 0.000 0.980 117 N HN 0.166 nan 8.380 nan 0.000 0.439 118 F N 0.359 120.241 119.950 -0.113 0.000 2.720 118 F HA 0.281 4.814 4.527 0.010 0.000 0.301 118 F C 1.894 177.707 175.800 0.021 0.000 1.103 118 F CA 0.138 58.120 58.000 -0.030 0.000 1.291 118 F CB -0.006 39.004 39.000 0.018 0.000 1.086 118 F HN -0.047 nan 8.300 nan 0.000 0.592 119 G N 2.151 111.037 108.800 0.143 0.000 2.672 119 G HA2 -0.481 3.486 3.960 0.011 0.000 0.324 119 G HA3 -0.481 3.486 3.960 0.011 0.000 0.324 119 G C 1.457 176.458 174.900 0.168 0.000 1.286 119 G CA 0.957 46.129 45.100 0.119 0.000 1.004 119 G HN 0.454 nan 8.290 nan 0.000 0.548 120 K N 0.790 121.261 120.400 0.118 0.000 2.286 120 K HA -0.058 4.269 4.320 0.011 0.000 0.203 120 K C 2.035 178.707 176.600 0.119 0.000 1.045 120 K CA 2.126 58.474 56.287 0.103 0.000 0.935 120 K CB -0.141 32.400 32.500 0.069 0.000 0.737 120 K HN 0.634 nan 8.250 nan 0.000 0.460 121 E N 0.118 120.419 120.200 0.168 0.000 2.208 121 E HA -0.070 4.287 4.350 0.011 0.000 0.193 121 E C -0.233 176.464 176.600 0.162 0.000 0.988 121 E CA 0.248 56.743 56.400 0.159 0.000 0.828 121 E CB 0.058 29.891 29.700 0.222 0.000 0.763 121 E HN 0.270 nan 8.360 nan 0.000 0.478 122 F N 2.621 122.607 119.950 0.060 0.000 2.626 122 F HA 0.048 4.581 4.527 0.010 0.000 0.353 122 F C 0.485 176.303 175.800 0.030 0.000 1.230 122 F CA -0.365 57.649 58.000 0.024 0.000 1.298 122 F CB -0.412 38.613 39.000 0.042 0.000 1.670 122 F HN -0.203 nan 8.300 nan 0.000 0.633 123 T N 1.512 115.993 114.554 -0.121 0.000 2.748 123 T HA 0.167 4.524 4.350 0.011 0.000 0.304 123 T C -1.591 172.995 174.700 -0.190 0.000 1.041 123 T CA -1.327 60.711 62.100 -0.103 0.000 1.033 123 T CB 0.928 69.752 68.868 -0.073 0.000 0.995 123 T HN 0.173 nan 8.240 nan 0.000 0.536 124 P HA -0.070 nan 4.420 nan 0.000 0.218 124 P C 1.628 178.856 177.300 -0.119 0.000 1.148 124 P CA 0.971 64.019 63.100 -0.087 0.000 0.822 124 P CB 0.022 31.702 31.700 -0.033 0.000 0.784 125 Q N -1.773 117.960 119.800 -0.112 0.000 2.079 125 Q HA -0.117 4.230 4.340 0.011 0.000 0.200 125 Q C 2.132 178.042 176.000 -0.149 0.000 0.974 125 Q CA 1.400 57.142 55.803 -0.102 0.000 0.840 125 Q CB -0.939 27.754 28.738 -0.074 0.000 0.898 125 Q HN 0.167 nan 8.270 nan 0.000 0.430 126 M N 0.345 119.805 119.600 -0.235 0.000 2.132 126 M HA -0.197 4.289 4.480 0.011 0.000 0.263 126 M C 2.053 178.113 176.300 -0.400 0.000 1.065 126 M CA 1.770 56.893 55.300 -0.295 0.000 1.122 126 M CB -0.324 32.026 32.600 -0.417 0.000 1.365 126 M HN 0.273 nan 8.290 nan 0.000 0.411 127 Q N -0.445 118.955 119.800 -0.667 0.000 2.061 127 Q HA -0.188 4.159 4.340 0.011 0.000 0.204 127 Q C 1.940 177.908 176.000 -0.053 0.000 0.984 127 Q CA 2.159 57.708 55.803 -0.424 0.000 0.846 127 Q CB -0.379 28.229 28.738 -0.217 0.000 0.902 127 Q HN 0.616 nan 8.270 nan 0.000 0.421 128 A N 0.892 123.671 122.820 -0.069 0.000 1.917 128 A HA -0.199 4.128 4.320 0.011 0.000 0.219 128 A C 2.303 179.879 177.584 -0.013 0.000 1.182 128 A CA 2.016 54.042 52.037 -0.018 0.000 0.633 128 A CB -1.090 17.892 19.000 -0.030 0.000 0.819 128 A HN 0.617 nan 8.150 nan 0.000 0.448 129 A N -1.831 120.960 122.820 -0.049 0.000 1.898 129 A HA -0.052 4.274 4.320 0.011 0.000 0.216 129 A C 2.092 179.608 177.584 -0.113 0.000 1.181 129 A CA 1.498 53.474 52.037 -0.101 0.000 0.620 129 A CB -0.759 18.148 19.000 -0.154 0.000 0.819 129 A HN 0.570 nan 8.150 nan 0.000 0.442 130 Y N 0.296 120.586 120.300 -0.016 0.000 2.352 130 Y HA -0.174 4.383 4.550 0.011 0.000 0.292 130 Y C 2.788 178.731 175.900 0.072 0.000 1.136 130 Y CA 1.605 59.741 58.100 0.060 0.000 1.227 130 Y CB 0.019 38.596 38.460 0.195 0.000 0.991 130 Y HN 0.326 nan 8.280 nan 0.000 0.545 131 Q N 0.409 120.322 119.800 0.188 0.000 2.124 131 Q HA -0.186 4.161 4.340 0.011 0.000 0.202 131 Q C 1.998 178.050 176.000 0.088 0.000 0.977 131 Q CA 1.353 57.240 55.803 0.141 0.000 0.850 131 Q CB -0.257 28.546 28.738 0.108 0.000 0.901 131 Q HN 0.506 nan 8.270 nan 0.000 0.429 132 K N -0.004 120.420 120.400 0.041 0.000 2.057 132 K HA -0.082 4.245 4.320 0.011 0.000 0.207 132 K C 2.234 178.837 176.600 0.005 0.000 1.049 132 K CA 1.155 57.450 56.287 0.014 0.000 0.931 132 K CB -0.065 32.423 32.500 -0.020 0.000 0.714 132 K HN -0.023 nan 8.250 nan 0.000 0.440 133 V N 1.442 121.342 119.914 -0.023 0.000 2.261 133 V HA -0.234 3.892 4.120 0.011 0.000 0.246 133 V C 2.392 178.536 176.094 0.083 0.000 1.047 133 V CA 2.012 64.297 62.300 -0.024 0.000 1.015 133 V CB -0.548 31.191 31.823 -0.140 0.000 0.642 133 V HN 0.251 nan 8.190 nan 0.000 0.446 134 V N -0.840 119.174 119.914 0.166 0.000 2.515 134 V HA -0.085 4.042 4.120 0.011 0.000 0.250 134 V C 2.433 178.605 176.094 0.130 0.000 1.058 134 V CA 1.764 64.210 62.300 0.242 0.000 1.064 134 V CB -1.314 30.660 31.823 0.252 0.000 0.675 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.410 124.284 122.820 0.090 0.000 1.930 135 A HA 0.103 4.429 4.320 0.011 0.000 0.217 135 A C 2.369 179.967 177.584 0.023 0.000 1.175 135 A CA 1.791 53.866 52.037 0.064 0.000 0.627 135 A CB -1.384 17.653 19.000 0.061 0.000 0.815 135 A HN 0.676 nan 8.150 nan 0.000 0.443 136 G N -0.723 108.078 108.800 0.002 0.000 2.408 136 G HA2 -0.044 3.922 3.960 0.011 0.000 0.217 136 G HA3 -0.044 3.922 3.960 0.011 0.000 0.217 136 G C 1.477 176.293 174.900 -0.141 0.000 1.150 136 G CA 1.138 46.217 45.100 -0.035 0.000 0.776 136 G HN 0.293 nan 8.290 nan 0.000 0.542 137 V N 1.450 121.238 119.914 -0.209 0.000 2.358 137 V HA -0.086 4.040 4.120 0.011 0.000 0.246 137 V C 3.307 179.047 176.094 -0.590 0.000 1.047 137 V CA 1.945 63.898 62.300 -0.579 0.000 1.035 137 V CB -0.698 30.776 31.823 -0.582 0.000 0.658 137 V HN 0.454 nan 8.190 nan 0.000 0.452 138 A N -0.113 122.550 122.820 -0.263 0.000 1.902 138 A HA -0.283 4.044 4.320 0.011 0.000 0.217 138 A C 2.181 179.722 177.584 -0.072 0.000 1.181 138 A CA 2.149 54.104 52.037 -0.137 0.000 0.623 138 A CB -0.867 18.182 19.000 0.082 0.000 0.818 138 A HN 0.636 nan 8.150 nan 0.000 0.443 139 N N -0.057 118.627 118.700 -0.026 0.000 2.120 139 N HA -0.134 4.613 4.740 0.011 0.000 0.188 139 N C 1.936 177.459 175.510 0.022 0.000 1.024 139 N CA 1.160 54.262 53.050 0.085 0.000 0.852 139 N CB -0.166 38.384 38.487 0.105 0.000 1.003 139 N HN 0.411 nan 8.380 nan 0.000 0.424 140 A N 1.437 124.174 122.820 -0.140 0.000 1.930 140 A HA -0.049 4.278 4.320 0.011 0.000 0.217 140 A C 2.223 179.679 177.584 -0.213 0.000 1.175 140 A CA 0.626 52.571 52.037 -0.154 0.000 0.627 140 A CB -0.620 18.253 19.000 -0.210 0.000 0.815 140 A HN 0.330 nan 8.150 nan 0.000 0.443 141 L N -0.940 120.009 121.223 -0.456 0.000 2.201 141 L HA -0.132 4.215 4.340 0.011 0.000 0.212 141 L C 2.556 179.236 176.870 -0.316 0.000 1.105 141 L CA 1.042 55.534 54.840 -0.580 0.000 0.775 141 L CB -0.295 41.018 42.059 -1.243 0.000 0.913 141 L HN 0.457 nan 8.230 nan 0.000 0.440 142 A N -2.135 120.638 122.820 -0.079 0.000 2.278 142 A HA -0.142 4.185 4.320 0.011 0.000 0.212 142 A C 1.650 179.041 177.584 -0.322 0.000 1.213 142 A CA 0.165 52.287 52.037 0.143 0.000 0.840 142 A CB -0.655 18.553 19.000 0.347 0.000 0.866 142 A HN 0.453 nan 8.150 nan 0.000 0.489 143 H N 0.857 119.680 119.070 -0.411 0.000 2.422 143 H HA -0.063 4.499 4.556 0.011 0.000 0.298 143 H C 1.588 176.728 175.328 -0.313 0.000 1.098 143 H CA 1.804 57.576 56.048 -0.460 0.000 1.315 143 H CB 0.208 29.888 29.762 -0.137 0.000 1.382 143 H HN 0.202 nan 8.280 nan 0.000 0.523 144 K N -0.016 120.147 120.400 -0.395 0.000 2.442 144 K HA -0.122 4.205 4.320 0.011 0.000 0.198 144 K C 0.790 177.167 176.600 -0.372 0.000 1.044 144 K CA 0.726 56.770 56.287 -0.404 0.000 0.948 144 K CB -0.152 32.122 32.500 -0.377 0.000 0.762 144 K HN 0.513 nan 8.250 nan 0.000 0.472 145 Y N -0.394 119.796 120.300 -0.182 0.000 2.466 145 Y HA 0.116 4.673 4.550 0.012 0.000 0.272 145 Y C 0.935 176.857 175.900 0.037 0.000 1.169 145 Y CA -0.304 57.761 58.100 -0.059 0.000 1.285 145 Y CB -0.182 38.272 38.460 -0.010 0.000 1.078 145 Y HN 0.131 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.059 119.070 -0.018 0.000 2.539 146 H HA 0.000 4.562 4.556 0.011 0.000 0.296 146 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 146 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496