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 3df4_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 K N -0.111 120.321 120.400 0.053 0.000 2.644 2 K HA 0.534 4.854 4.320 0.000 0.000 0.284 2 K C -1.468 175.196 176.600 0.106 0.000 1.023 2 K CA -0.472 55.858 56.287 0.071 0.000 0.809 2 K CB 1.003 33.538 32.500 0.057 0.000 1.504 2 K HN 0.738 nan 8.250 nan 0.000 0.365 3 T N -1.480 113.169 114.554 0.159 0.000 2.948 3 T HA 0.507 4.857 4.350 0.000 0.000 0.285 3 T C 0.488 175.308 174.700 0.199 0.000 1.019 3 T CA -0.787 61.472 62.100 0.264 0.000 1.013 3 T CB 0.813 69.928 68.868 0.413 0.000 1.117 3 T HN 0.418 nan 8.240 nan 0.000 0.533 4 F N 0.825 120.787 119.950 0.021 0.000 2.705 4 F HA 0.309 4.836 4.527 0.000 0.000 0.311 4 F C 0.888 176.155 175.800 -0.889 0.000 1.227 4 F CA 1.423 59.198 58.000 -0.374 0.000 1.356 4 F CB 0.295 39.112 39.000 -0.306 0.000 1.124 4 F HN 0.861 nan 8.300 nan 0.000 0.605 5 T N 2.425 115.805 114.554 -1.957 0.000 4.206 5 T HA 0.425 4.775 4.350 0.000 0.000 0.333 5 T C -1.001 172.917 174.700 -1.303 0.000 0.757 5 T CA -0.316 60.981 62.100 -1.339 0.000 0.935 5 T CB -0.912 67.596 68.868 -0.599 0.000 1.233 5 T HN 1.119 nan 8.240 nan 0.000 0.454 6 A N 5.002 127.239 122.820 -0.972 0.000 2.561 6 A HA 0.535 4.855 4.320 0.000 0.000 0.234 6 A C 0.359 177.768 177.584 -0.293 0.000 1.055 6 A CA 0.165 51.932 52.037 -0.450 0.000 0.756 6 A CB 0.243 19.179 19.000 -0.106 0.000 0.986 6 A HN 0.656 nan 8.150 nan 0.000 0.505 7 K N 2.961 123.263 120.400 -0.164 0.000 2.211 7 K HA 0.305 4.625 4.320 0.000 0.000 0.275 7 K C -2.288 174.291 176.600 -0.034 0.000 1.024 7 K CA -2.234 54.000 56.287 -0.089 0.000 0.887 7 K CB 0.939 33.401 32.500 -0.063 0.000 1.084 7 K HN 0.272 nan 8.250 nan 0.000 0.463 8 P HA -0.198 nan 4.420 nan 0.000 0.219 8 P C 0.238 177.549 177.300 0.019 0.000 1.144 8 P CA 1.447 64.552 63.100 0.008 0.000 0.806 8 P CB 0.506 32.217 31.700 0.019 0.000 0.771 9 E N -1.556 118.653 120.200 0.015 0.000 2.057 9 E HA -0.030 4.320 4.350 0.000 0.000 0.191 9 E C 1.110 177.730 176.600 0.032 0.000 0.959 9 E CA 1.077 57.492 56.400 0.024 0.000 0.828 9 E CB -1.493 28.217 29.700 0.017 0.000 0.800 9 E HN 0.150 nan 8.360 nan 0.000 0.460 10 T N 0.575 115.145 114.554 0.027 0.000 4.612 10 T HA 0.246 4.596 4.350 0.000 0.000 0.226 10 T C 0.128 174.861 174.700 0.054 0.000 0.789 10 T CA -0.399 61.726 62.100 0.040 0.000 0.896 10 T CB -1.197 67.695 68.868 0.041 0.000 1.419 10 T HN -0.180 nan 8.240 nan 0.000 0.898 11 V N 2.400 122.349 119.914 0.058 0.000 2.850 11 V HA 0.410 4.530 4.120 0.000 0.000 0.315 11 V C 1.449 177.594 176.094 0.087 0.000 1.064 11 V CA -1.124 61.218 62.300 0.070 0.000 0.979 11 V CB 1.947 33.809 31.823 0.064 0.000 1.039 11 V HN 0.570 nan 8.190 nan 0.000 0.452 12 K N 1.969 122.428 120.400 0.098 0.000 2.078 12 K HA 0.154 4.474 4.320 0.000 0.000 0.203 12 K C 0.991 177.674 176.600 0.138 0.000 1.043 12 K CA 0.196 56.547 56.287 0.107 0.000 0.960 12 K CB 0.040 32.605 32.500 0.109 0.000 0.761 12 K HN 0.513 nan 8.250 nan 0.000 0.448 13 R N 0.482 121.075 120.500 0.156 0.000 1.478 13 R HA -0.174 4.166 4.340 0.000 0.000 0.042 13 R C -0.775 175.661 176.300 0.227 0.000 0.955 13 R CA 2.070 58.300 56.100 0.216 0.000 1.937 13 R CB -2.527 27.993 30.300 0.367 0.000 0.236 13 R HN 0.647 nan 8.270 nan 0.000 0.725 14 D N -1.373 119.145 120.400 0.196 0.000 10.484 14 D HA -0.180 4.460 4.640 0.000 0.000 0.318 14 D C -0.464 175.855 176.300 0.030 0.000 3.002 14 D CA 1.554 55.610 54.000 0.093 0.000 2.679 14 D CB -0.679 40.159 40.800 0.063 0.000 1.149 14 D HN 0.285 nan 8.370 nan 0.000 0.891 15 W N 1.183 122.347 121.300 -0.228 0.000 2.332 15 W HA 0.642 5.302 4.660 0.000 0.000 0.351 15 W C 0.233 176.440 176.519 -0.519 0.000 1.195 15 W CA 0.015 57.260 57.345 -0.167 0.000 1.334 15 W CB 0.793 30.181 29.460 -0.120 0.000 1.206 15 W HN 0.325 nan 8.180 nan 0.000 0.637 16 Y N -0.283 120.203 120.300 0.309 0.000 2.609 16 Y HA 0.529 5.079 4.550 0.000 0.000 0.336 16 Y C -0.865 175.137 175.900 0.170 0.000 1.129 16 Y CA -1.374 56.833 58.100 0.179 0.000 1.040 16 Y CB 1.669 40.178 38.460 0.081 0.000 1.310 16 Y HN -0.090 nan 8.280 nan 0.000 0.460 17 V N 3.123 123.192 119.914 0.258 0.000 2.447 17 V HA 0.595 4.715 4.120 0.000 0.000 0.292 17 V C -0.925 175.217 176.094 0.080 0.000 1.021 17 V CA -0.563 61.799 62.300 0.104 0.000 0.850 17 V CB 1.469 33.251 31.823 -0.068 0.000 1.005 17 V HN 0.602 nan 8.190 nan 0.000 0.426 18 V N 3.615 123.572 119.914 0.072 0.000 3.164 18 V HA 0.859 4.979 4.120 0.000 0.000 0.313 18 V C -1.718 174.404 176.094 0.046 0.000 1.188 18 V CA -0.398 61.933 62.300 0.051 0.000 1.058 18 V CB 2.669 34.517 31.823 0.041 0.000 1.110 18 V HN 0.957 nan 8.190 nan 0.000 0.453 19 D N 0.836 121.260 120.400 0.041 0.000 2.871 19 D HA 0.483 5.123 4.640 0.000 0.000 0.209 19 D C -0.525 175.801 176.300 0.043 0.000 1.292 19 D CA 0.211 54.239 54.000 0.047 0.000 0.869 19 D CB 1.863 42.689 40.800 0.044 0.000 1.663 19 D HN 0.793 nan 8.370 nan 0.000 0.557 20 A N 2.815 125.664 122.820 0.049 0.000 2.929 20 A HA 0.265 4.585 4.320 0.000 0.000 0.279 20 A C 1.320 178.934 177.584 0.050 0.000 1.418 20 A CA -0.084 51.982 52.037 0.048 0.000 1.035 20 A CB -0.604 18.430 19.000 0.056 0.000 1.047 20 A HN 0.541 nan 8.150 nan 0.000 0.609 21 T N -0.874 113.707 114.554 0.044 0.000 2.969 21 T HA -0.066 4.284 4.350 0.000 0.000 0.271 21 T C 1.493 176.215 174.700 0.036 0.000 1.127 21 T CA 1.846 63.971 62.100 0.042 0.000 1.102 21 T CB 0.094 68.983 68.868 0.034 0.000 0.855 21 T HN 0.694 nan 8.240 nan 0.000 0.536 22 G N -0.313 108.507 108.800 0.033 0.000 2.529 22 G HA2 0.107 4.067 3.960 0.000 0.000 0.174 22 G HA3 0.107 4.067 3.960 0.000 0.000 0.174 22 G C 0.000 174.917 174.900 0.027 0.000 1.373 22 G CA -0.575 44.540 45.100 0.026 0.000 0.820 22 G HN 0.152 nan 8.290 nan 0.000 0.962 23 K N 1.919 122.338 120.400 0.032 0.000 2.591 23 K HA 0.001 4.321 4.320 0.000 0.000 0.280 23 K C 1.690 178.312 176.600 0.038 0.000 0.964 23 K CA 0.854 57.160 56.287 0.032 0.000 1.014 23 K CB 0.586 33.107 32.500 0.035 0.000 0.877 23 K HN 0.329 nan 8.250 nan 0.000 0.502 24 T N 0.169 114.743 114.554 0.033 0.000 3.163 24 T HA -0.024 4.326 4.350 0.000 0.000 0.260 24 T C 1.069 175.803 174.700 0.057 0.000 1.156 24 T CA -0.294 61.827 62.100 0.035 0.000 1.072 24 T CB -0.274 68.609 68.868 0.025 0.000 0.937 24 T HN 0.522 nan 8.240 nan 0.000 0.528 25 L N -0.508 120.755 121.223 0.066 0.000 0.598 25 L HA -0.232 4.108 4.340 0.000 0.000 0.356 25 L C 1.233 178.147 176.870 0.072 0.000 1.008 25 L CA 1.633 56.525 54.840 0.087 0.000 1.223 25 L CB -1.431 40.712 42.059 0.139 0.000 0.045 25 L HN 0.843 nan 8.230 nan 0.000 0.093 26 G N 1.828 110.673 108.800 0.076 0.000 5.218 26 G HA2 -0.462 3.498 3.960 0.000 0.000 0.342 26 G HA3 -0.462 3.498 3.960 0.000 0.000 0.342 26 G C 1.129 176.054 174.900 0.042 0.000 1.391 26 G CA 1.222 46.358 45.100 0.060 0.000 1.096 26 G HN 0.961 nan 8.290 nan 0.000 0.831 27 R N 0.697 121.219 120.500 0.036 0.000 2.170 27 R HA -0.018 4.322 4.340 0.000 0.000 0.242 27 R C 2.725 179.039 176.300 0.023 0.000 1.145 27 R CA 1.765 57.880 56.100 0.025 0.000 0.984 27 R CB -0.406 29.907 30.300 0.021 0.000 0.869 27 R HN 0.625 nan 8.270 nan 0.000 0.455 28 L N 0.088 121.330 121.223 0.031 0.000 2.044 28 L HA 0.028 4.368 4.340 0.000 0.000 0.205 28 L C 2.293 179.178 176.870 0.026 0.000 1.075 28 L CA 1.968 56.824 54.840 0.027 0.000 0.747 28 L CB -0.571 41.511 42.059 0.038 0.000 0.903 28 L HN 0.034 nan 8.230 nan 0.000 0.435 29 A N -0.851 121.990 122.820 0.035 0.000 1.972 29 A HA -0.171 4.149 4.320 0.000 0.000 0.219 29 A C 2.239 179.837 177.584 0.024 0.000 1.169 29 A CA 2.131 54.189 52.037 0.035 0.000 0.635 29 A CB -1.340 17.689 19.000 0.048 0.000 0.810 29 A HN 0.573 nan 8.150 nan 0.000 0.446 30 T N -0.369 114.197 114.554 0.021 0.000 2.607 30 T HA -0.187 4.163 4.350 0.000 0.000 0.267 30 T C 1.942 176.646 174.700 0.007 0.000 1.049 30 T CA 1.983 64.091 62.100 0.013 0.000 1.162 30 T CB -0.271 68.604 68.868 0.012 0.000 0.863 30 T HN 0.546 nan 8.240 nan 0.000 0.424 31 E N 0.735 120.939 120.200 0.007 0.000 2.077 31 E HA 0.011 4.361 4.350 0.000 0.000 0.193 31 E C 2.109 178.708 176.600 -0.002 0.000 0.989 31 E CA 0.698 57.100 56.400 0.004 0.000 0.800 31 E CB -0.557 29.138 29.700 -0.008 0.000 0.746 31 E HN 0.436 nan 8.360 nan 0.000 0.452 32 L N -0.558 120.663 121.223 -0.003 0.000 2.263 32 L HA -0.224 4.116 4.340 0.000 0.000 0.216 32 L C 2.067 178.928 176.870 -0.015 0.000 1.111 32 L CA 1.074 55.908 54.840 -0.009 0.000 0.773 32 L CB -0.331 41.732 42.059 0.006 0.000 0.906 32 L HN 0.166 nan 8.230 nan 0.000 0.439 33 A N -0.767 122.048 122.820 -0.008 0.000 1.881 33 A HA -0.020 4.300 4.320 0.000 0.000 0.210 33 A C 2.294 179.852 177.584 -0.044 0.000 1.239 33 A CA 0.114 52.141 52.037 -0.017 0.000 0.629 33 A CB -0.281 18.717 19.000 -0.004 0.000 0.906 33 A HN 0.106 nan 8.150 nan 0.000 0.460 34 R N -0.191 120.290 120.500 -0.031 0.000 2.140 34 R HA -0.207 4.133 4.340 0.000 0.000 0.250 34 R C 2.241 178.462 176.300 -0.131 0.000 1.150 34 R CA 2.053 58.120 56.100 -0.054 0.000 0.966 34 R CB -0.478 29.830 30.300 0.013 0.000 0.869 34 R HN 0.375 nan 8.270 nan 0.000 0.445 35 R N 0.246 120.738 120.500 -0.014 0.000 2.062 35 R HA -0.001 4.339 4.340 0.000 0.000 0.231 35 R C 2.285 178.530 176.300 -0.091 0.000 1.136 35 R CA 0.751 56.878 56.100 0.044 0.000 0.948 35 R CB -0.766 29.576 30.300 0.070 0.000 0.845 35 R HN 0.098 nan 8.270 nan 0.000 0.430 36 L N 0.508 121.672 121.223 -0.097 0.000 2.043 36 L HA -0.155 4.185 4.340 0.000 0.000 0.212 36 L C 1.893 178.675 176.870 -0.146 0.000 1.075 36 L CA 1.810 56.569 54.840 -0.135 0.000 0.752 36 L CB -0.589 41.407 42.059 -0.104 0.000 0.891 36 L HN 0.225 nan 8.230 nan 0.000 0.432 37 R N -0.898 119.516 120.500 -0.142 0.000 2.334 37 R HA 0.091 4.431 4.340 0.000 0.000 0.220 37 R C 1.062 177.243 176.300 -0.198 0.000 0.917 37 R CA 0.551 56.569 56.100 -0.136 0.000 1.073 37 R CB -0.009 30.233 30.300 -0.097 0.000 1.056 37 R HN 0.440 nan 8.270 nan 0.000 0.506 38 G N 1.921 110.526 108.800 -0.325 0.000 2.337 38 G HA2 -0.383 3.577 3.960 0.000 0.000 0.290 38 G HA3 -0.383 3.577 3.960 0.000 0.000 0.290 38 G C 0.722 175.335 174.900 -0.478 0.000 1.003 38 G CA 1.105 45.888 45.100 -0.528 0.000 0.825 38 G HN 0.345 nan 8.290 nan 0.000 0.509 39 K N 0.153 120.324 120.400 -0.381 0.000 2.362 39 K HA -0.082 4.238 4.320 0.000 0.000 0.200 39 K C 2.159 178.685 176.600 -0.124 0.000 1.046 39 K CA 1.913 58.089 56.287 -0.185 0.000 0.952 39 K CB -0.184 32.250 32.500 -0.110 0.000 0.753 39 K HN 0.836 nan 8.250 nan 0.000 0.466 40 H N -1.739 117.325 119.070 -0.011 0.000 2.436 40 H HA 0.178 4.734 4.556 0.000 0.000 0.294 40 H C 0.817 176.145 175.328 0.000 0.000 1.048 40 H CA 0.639 56.679 56.048 -0.013 0.000 1.353 40 H CB -0.211 29.532 29.762 -0.031 0.000 1.414 40 H HN -0.005 nan 8.280 nan 0.000 0.536 41 K N 0.514 121.124 120.400 0.349 0.000 3.054 41 K HA 0.462 4.782 4.320 0.000 0.000 0.348 41 K C 0.652 177.318 176.600 0.109 0.000 1.024 41 K CA 0.228 56.660 56.287 0.241 0.000 1.316 41 K CB -0.010 32.619 32.500 0.215 0.000 1.328 41 K HN 0.243 nan 8.250 nan 0.000 0.534 42 A N 1.631 124.507 122.820 0.092 0.000 3.264 42 A HA 0.048 4.368 4.320 0.000 0.000 0.299 42 A C 0.837 178.510 177.584 0.148 0.000 1.272 42 A CA -0.238 51.854 52.037 0.092 0.000 1.030 42 A CB -0.254 18.767 19.000 0.034 0.000 1.102 42 A HN 0.626 nan 8.150 nan 0.000 0.615 43 E N 0.298 120.554 120.200 0.093 0.000 2.401 43 E HA -0.247 4.103 4.350 0.000 0.000 0.204 43 E C 0.009 176.704 176.600 0.158 0.000 1.036 43 E CA 0.467 56.909 56.400 0.070 0.000 0.856 43 E CB -0.241 29.456 29.700 -0.004 0.000 0.770 43 E HN 0.767 nan 8.360 nan 0.000 0.527 44 Y N 0.916 121.258 120.300 0.070 0.000 2.736 44 Y HA -0.171 4.379 4.550 0.000 0.000 0.403 44 Y C -0.113 175.802 175.900 0.024 0.000 1.421 44 Y CA 1.116 59.273 58.100 0.096 0.000 1.925 44 Y CB -0.386 38.215 38.460 0.234 0.000 1.356 44 Y HN -0.043 nan 8.280 nan 0.000 0.442 45 T N 5.038 119.700 114.554 0.180 0.000 5.087 45 T HA 0.049 4.399 4.350 0.000 0.000 0.147 45 T C -2.130 172.409 174.700 -0.269 0.000 0.560 45 T CA -0.402 61.562 62.100 -0.227 0.000 0.606 45 T CB -0.521 68.159 68.868 -0.312 0.000 0.800 45 T HN 0.383 nan 8.240 nan 0.000 0.321 46 P HA -0.103 nan 4.420 nan 0.000 0.223 46 P C 0.488 177.773 177.300 -0.024 0.000 1.140 46 P CA 1.366 64.442 63.100 -0.039 0.000 0.783 46 P CB -0.313 31.406 31.700 0.031 0.000 0.759 47 H N -3.513 115.566 119.070 0.014 0.000 2.472 47 H HA 0.551 5.107 4.556 0.000 0.000 0.287 47 H C -0.562 174.757 175.328 -0.014 0.000 1.112 47 H CA -0.884 55.163 56.048 -0.003 0.000 1.021 47 H CB -0.431 29.328 29.762 -0.004 0.000 1.635 47 H HN -0.217 nan 8.280 nan 0.000 0.559 48 V N 0.654 120.509 119.914 -0.100 0.000 2.817 48 V HA 0.066 4.186 4.120 0.000 0.000 0.303 48 V C -0.833 175.225 176.094 -0.059 0.000 1.151 48 V CA -1.056 61.207 62.300 -0.062 0.000 0.929 48 V CB 2.316 34.065 31.823 -0.123 0.000 1.030 48 V HN 0.377 nan 8.190 nan 0.000 0.427 49 D N 3.293 123.670 120.400 -0.038 0.000 2.441 49 D HA 0.103 4.743 4.640 0.000 0.000 0.243 49 D C 1.032 177.298 176.300 -0.057 0.000 1.257 49 D CA 0.315 54.280 54.000 -0.059 0.000 1.027 49 D CB 0.581 41.342 40.800 -0.065 0.000 1.084 49 D HN 0.720 nan 8.370 nan 0.000 0.514 50 T N 0.597 115.114 114.554 -0.060 0.000 3.258 50 T HA 0.503 4.853 4.350 0.000 0.000 0.259 50 T C 0.776 175.443 174.700 -0.055 0.000 0.963 50 T CA -0.720 61.361 62.100 -0.033 0.000 0.919 50 T CB 0.405 69.266 68.868 -0.012 0.000 1.110 50 T HN 0.176 nan 8.240 nan 0.000 0.550 51 G N 0.022 108.763 108.800 -0.097 0.000 2.511 51 G HA2 0.547 4.507 3.960 0.000 0.000 0.316 51 G HA3 0.547 4.507 3.960 0.000 0.000 0.316 51 G C -1.082 173.785 174.900 -0.055 0.000 1.210 51 G CA -0.693 44.335 45.100 -0.119 0.000 0.969 51 G HN 0.286 nan 8.290 nan 0.000 0.492 52 D N -0.692 119.724 120.400 0.028 0.000 2.210 52 D HA 0.168 4.808 4.640 0.000 0.000 0.249 52 D C -0.556 175.707 176.300 -0.061 0.000 1.078 52 D CA -0.012 54.076 54.000 0.146 0.000 0.875 52 D CB 1.236 42.259 40.800 0.371 0.000 1.175 52 D HN 0.238 nan 8.370 nan 0.000 0.440 53 Y N 1.871 122.031 120.300 -0.233 0.000 2.758 53 Y HA 0.087 4.637 4.550 0.000 0.000 0.351 53 Y C 0.590 176.192 175.900 -0.496 0.000 1.214 53 Y CA -0.328 57.347 58.100 -0.708 0.000 1.983 53 Y CB -0.450 37.020 38.460 -1.651 0.000 2.062 53 Y HN 0.280 nan 8.280 nan 0.000 0.416 54 I N 3.718 124.220 120.570 -0.113 0.000 2.472 54 I HA 0.425 4.595 4.170 0.000 0.000 0.290 54 I C -0.254 175.849 176.117 -0.023 0.000 1.016 54 I CA -0.811 60.513 61.300 0.040 0.000 1.348 54 I CB 0.448 38.459 38.000 0.019 0.000 1.417 54 I HN 0.320 nan 8.210 nan 0.000 0.521 55 I N 6.031 126.661 120.570 0.101 0.000 2.656 55 I HA 0.646 4.816 4.170 0.000 0.000 0.292 55 I C -1.127 175.071 176.117 0.134 0.000 1.144 55 I CA -0.857 60.524 61.300 0.135 0.000 1.038 55 I CB 1.757 39.958 38.000 0.335 0.000 1.244 55 I HN 0.362 nan 8.210 nan 0.000 0.420 56 V N 4.847 124.829 119.914 0.114 0.000 3.369 56 V HA 0.427 4.547 4.120 0.000 0.000 0.309 56 V C 0.321 176.509 176.094 0.157 0.000 1.069 56 V CA -0.303 62.058 62.300 0.102 0.000 1.042 56 V CB 1.638 33.505 31.823 0.073 0.000 1.192 56 V HN 0.811 nan 8.190 nan 0.000 0.447 57 L N 0.153 121.449 121.223 0.122 0.000 3.192 57 L HA 0.445 4.785 4.340 0.000 0.000 0.200 57 L C 1.589 178.537 176.870 0.130 0.000 1.356 57 L CA 0.784 55.706 54.840 0.135 0.000 2.253 57 L CB -0.644 41.456 42.059 0.067 0.000 2.210 57 L HN 0.633 nan 8.230 nan 0.000 0.943 58 N N 0.491 119.245 118.700 0.090 0.000 1.997 58 N HA -0.127 4.613 4.740 0.000 0.000 0.198 58 N C 1.346 176.907 175.510 0.084 0.000 1.063 58 N CA 2.685 55.784 53.050 0.081 0.000 0.860 58 N CB -0.417 38.106 38.487 0.061 0.000 1.063 58 N HN 0.651 nan 8.380 nan 0.000 0.424 59 A N -0.156 122.711 122.820 0.077 0.000 3.292 59 A HA -0.314 4.006 4.320 0.000 0.000 0.241 59 A C 1.222 178.860 177.584 0.090 0.000 0.569 59 A CA 2.053 54.138 52.037 0.080 0.000 1.149 59 A CB -2.604 16.440 19.000 0.074 0.000 1.321 59 A HN 0.691 nan 8.150 nan 0.000 0.679 60 D N -0.187 120.262 120.400 0.082 0.000 2.403 60 D HA -0.047 4.593 4.640 0.000 0.000 0.227 60 D C 0.884 177.240 176.300 0.093 0.000 0.995 60 D CA 1.373 55.425 54.000 0.087 0.000 0.928 60 D CB -0.258 40.583 40.800 0.069 0.000 0.887 60 D HN 0.737 nan 8.370 nan 0.000 0.529 61 K N 0.376 120.827 120.400 0.085 0.000 2.619 61 K HA 0.174 4.494 4.320 0.000 0.000 0.201 61 K C -0.192 176.450 176.600 0.070 0.000 1.090 61 K CA -0.352 55.975 56.287 0.068 0.000 1.063 61 K CB 2.052 34.582 32.500 0.049 0.000 0.810 61 K HN -0.052 nan 8.250 nan 0.000 0.506 62 V N 1.229 121.205 119.914 0.103 0.000 2.881 62 V HA 0.465 4.585 4.120 0.000 0.000 0.303 62 V C 0.030 176.178 176.094 0.089 0.000 1.070 62 V CA -0.223 62.141 62.300 0.106 0.000 1.074 62 V CB 1.043 32.953 31.823 0.145 0.000 1.012 62 V HN 0.366 nan 8.190 nan 0.000 0.482 63 A N 4.486 127.340 122.820 0.058 0.000 2.257 63 A HA 0.629 4.949 4.320 0.000 0.000 0.289 63 A C 0.526 178.122 177.584 0.020 0.000 1.095 63 A CA 0.328 52.370 52.037 0.009 0.000 0.836 63 A CB 1.593 20.596 19.000 0.005 0.000 1.111 63 A HN 1.399 nan 8.150 nan 0.000 0.497 64 V N -0.753 119.128 119.914 -0.055 0.000 3.294 64 V HA 0.257 4.377 4.120 0.000 0.000 0.255 64 V C 0.565 176.637 176.094 -0.036 0.000 1.528 64 V CA 1.510 63.788 62.300 -0.036 0.000 1.086 64 V CB -0.625 31.058 31.823 -0.233 0.000 0.906 64 V HN 1.552 nan 8.190 nan 0.000 0.433 65 T N 0.006 114.523 114.554 -0.061 0.000 0.541 65 T HA 0.183 4.533 4.350 0.000 0.000 0.774 65 T C 0.497 175.168 174.700 -0.049 0.000 0.992 65 T CA 0.864 62.939 62.100 -0.042 0.000 4.077 65 T CB -1.119 67.740 68.868 -0.016 0.000 2.303 65 T HN 2.385 nan 8.240 nan 0.000 0.398 66 G N 3.034 111.811 108.800 -0.038 0.000 2.726 66 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 66 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 66 G C 0.462 175.333 174.900 -0.049 0.000 1.352 66 G CA 0.532 45.611 45.100 -0.035 0.000 0.906 66 G HN 1.063 nan 8.290 nan 0.000 0.566 67 N N 0.443 119.121 118.700 -0.037 0.000 2.567 67 N HA -0.014 4.726 4.740 0.000 0.000 0.195 67 N C 2.057 177.539 175.510 -0.046 0.000 1.242 67 N CA 0.861 53.887 53.050 -0.040 0.000 0.884 67 N CB -0.002 38.471 38.487 -0.023 0.000 1.007 67 N HN 0.566 nan 8.380 nan 0.000 0.450 68 K N 1.037 121.404 120.400 -0.055 0.000 1.987 68 K HA -0.174 4.146 4.320 0.000 0.000 0.216 68 K C 1.984 178.539 176.600 -0.075 0.000 1.051 68 K CA 1.249 57.512 56.287 -0.041 0.000 0.942 68 K CB -0.124 32.359 32.500 -0.028 0.000 0.722 68 K HN 0.087 nan 8.250 nan 0.000 0.444 69 R N 0.670 121.009 120.500 -0.267 0.000 2.139 69 R HA -0.147 4.193 4.340 0.000 0.000 0.243 69 R C 1.831 178.056 176.300 -0.125 0.000 1.145 69 R CA 1.957 57.801 56.100 -0.426 0.000 0.976 69 R CB -0.247 29.710 30.300 -0.572 0.000 0.866 69 R HN 0.271 nan 8.270 nan 0.000 0.449 70 T N 0.032 114.537 114.554 -0.082 0.000 2.867 70 T HA -0.116 4.234 4.350 0.000 0.000 0.268 70 T C -0.206 174.498 174.700 0.007 0.000 1.057 70 T CA 1.486 63.568 62.100 -0.030 0.000 1.136 70 T CB -0.113 68.737 68.868 -0.029 0.000 0.874 70 T HN 0.568 nan 8.240 nan 0.000 0.466 71 D N -0.716 119.695 120.400 0.017 0.000 2.492 71 D HA 0.254 4.894 4.640 0.000 0.000 0.229 71 D C 0.023 176.340 176.300 0.028 0.000 1.345 71 D CA -0.577 53.442 54.000 0.032 0.000 0.912 71 D CB 0.492 41.302 40.800 0.017 0.000 1.526 71 D HN -0.212 nan 8.370 nan 0.000 0.505 72 K N 0.597 121.037 120.400 0.066 0.000 2.780 72 K HA 0.485 4.805 4.320 0.000 0.000 0.169 72 K C 0.982 177.509 176.600 -0.122 0.000 1.121 72 K CA 1.223 57.510 56.287 -0.000 0.000 1.272 72 K CB 0.040 32.594 32.500 0.090 0.000 1.772 72 K HN 0.352 nan 8.250 nan 0.000 0.475 73 V N -4.832 114.923 119.914 -0.266 0.000 6.537 73 V HA 0.148 4.268 4.120 0.000 0.000 0.072 73 V C -0.728 175.107 176.094 -0.432 0.000 0.913 73 V CA -0.451 61.595 62.300 -0.423 0.000 0.778 73 V CB -0.218 31.364 31.823 -0.401 0.000 1.263 73 V HN 0.559 nan 8.190 nan 0.000 0.702 74 Y N 0.902 121.011 120.300 -0.318 0.000 2.861 74 Y HA -0.129 4.421 4.550 0.000 0.000 0.091 74 Y C -0.353 175.405 175.900 -0.236 0.000 1.957 74 Y CA 0.247 58.221 58.100 -0.210 0.000 1.092 74 Y CB -1.776 36.577 38.460 -0.177 0.000 1.742 74 Y HN 0.546 nan 8.280 nan 0.000 0.314 75 Y N 2.263 122.672 120.300 0.182 0.000 2.519 75 Y HA 0.740 5.290 4.550 0.000 0.000 0.324 75 Y C 0.709 176.768 175.900 0.266 0.000 1.214 75 Y CA -0.373 57.836 58.100 0.182 0.000 1.260 75 Y CB 1.396 39.914 38.460 0.097 0.000 1.311 75 Y HN 0.480 nan 8.280 nan 0.000 0.505 76 H N -0.431 118.797 119.070 0.263 0.000 3.041 76 H HA 0.152 4.708 4.556 0.000 0.000 0.293 76 H C -2.255 173.199 175.328 0.209 0.000 1.166 76 H CA -0.772 55.385 56.048 0.181 0.000 1.529 76 H CB 0.127 29.957 29.762 0.114 0.000 2.050 76 H HN 0.965 nan 8.280 nan 0.000 0.505 77 H N 2.361 121.309 119.070 -0.204 0.000 2.502 77 H HA 0.237 4.793 4.556 0.000 0.000 0.338 77 H C 0.774 175.968 175.328 -0.223 0.000 1.155 77 H CA 0.161 56.067 56.048 -0.236 0.000 1.237 77 H CB 2.015 31.735 29.762 -0.072 0.000 1.534 77 H HN 0.816 nan 8.280 nan 0.000 0.523 78 T N 0.078 114.350 114.554 -0.469 0.000 3.054 78 T HA 0.149 4.499 4.350 0.000 0.000 0.259 78 T C 1.259 175.792 174.700 -0.279 0.000 1.092 78 T CA 0.623 62.531 62.100 -0.320 0.000 1.121 78 T CB 0.081 68.784 68.868 -0.275 0.000 0.912 78 T HN 0.877 nan 8.240 nan 0.000 0.489 79 G N 0.859 109.063 108.800 -0.993 0.000 2.140 79 G HA2 -0.108 3.852 3.960 0.000 0.000 0.211 79 G HA3 -0.108 3.852 3.960 0.000 0.000 0.211 79 G C -0.188 174.542 174.900 -0.284 0.000 1.013 79 G CA 0.149 44.929 45.100 -0.534 0.000 0.705 79 G HN 0.767 nan 8.290 nan 0.000 0.508 80 H N -1.657 117.197 119.070 -0.360 0.000 3.971 80 H HA 0.662 5.218 4.556 0.000 0.000 0.370 80 H C 1.809 177.205 175.328 0.113 0.000 1.647 80 H CA -0.242 55.774 56.048 -0.054 0.000 1.211 80 H CB -0.201 29.524 29.762 -0.061 0.000 1.343 80 H HN 0.095 nan 8.280 nan 0.000 0.748 81 I N -0.238 120.473 120.570 0.236 0.000 2.148 81 I HA -0.309 3.861 4.170 0.000 0.000 0.229 81 I C 1.627 177.840 176.117 0.160 0.000 0.993 81 I CA 2.871 64.261 61.300 0.150 0.000 1.295 81 I CB -0.556 37.506 38.000 0.104 0.000 1.004 81 I HN 0.666 nan 8.210 nan 0.000 0.386 82 G N -1.896 106.999 108.800 0.157 0.000 2.853 82 G HA2 0.355 4.315 3.960 0.000 0.000 0.202 82 G HA3 0.355 4.315 3.960 0.000 0.000 0.202 82 G C 1.165 176.161 174.900 0.160 0.000 1.118 82 G CA 0.682 45.842 45.100 0.101 0.000 0.831 82 G HN 0.891 nan 8.290 nan 0.000 0.613 83 G N 1.227 110.147 108.800 0.199 0.000 2.704 83 G HA2 -0.341 3.619 3.960 0.000 0.000 0.344 83 G HA3 -0.341 3.619 3.960 0.000 0.000 0.344 83 G C 0.912 175.900 174.900 0.148 0.000 1.200 83 G CA 1.214 46.451 45.100 0.228 0.000 0.962 83 G HN 1.545 nan 8.290 nan 0.000 0.552 84 I N 0.857 121.545 120.570 0.196 0.000 3.815 84 I HA -0.194 3.976 4.170 0.000 0.000 0.126 84 I C 0.725 176.890 176.117 0.080 0.000 1.050 84 I CA 1.271 62.579 61.300 0.013 0.000 2.736 84 I CB -0.957 36.976 38.000 -0.113 0.000 1.417 84 I HN 0.530 nan 8.210 nan 0.000 0.341 85 K N 5.093 125.516 120.400 0.040 0.000 2.185 85 K HA 0.500 4.820 4.320 0.000 0.000 0.271 85 K C 0.101 176.869 176.600 0.281 0.000 1.013 85 K CA -0.525 55.849 56.287 0.144 0.000 0.943 85 K CB 0.944 33.539 32.500 0.157 0.000 0.998 85 K HN 0.626 nan 8.250 nan 0.000 0.468 86 Q N -0.326 119.591 119.800 0.195 0.000 2.389 86 Q HA 0.703 5.043 4.340 0.000 0.000 0.277 86 Q C -1.742 174.271 176.000 0.023 0.000 1.082 86 Q CA -1.227 54.617 55.803 0.068 0.000 0.810 86 Q CB 2.257 30.942 28.738 -0.090 0.000 1.374 86 Q HN 0.565 nan 8.270 nan 0.000 0.422 87 A N 1.712 124.528 122.820 -0.006 0.000 2.411 87 A HA 0.524 4.844 4.320 0.000 0.000 0.285 87 A C -0.365 177.254 177.584 0.059 0.000 1.129 87 A CA -0.563 51.484 52.037 0.017 0.000 0.736 87 A CB 1.827 20.826 19.000 -0.002 0.000 1.186 87 A HN 0.719 nan 8.150 nan 0.000 0.445 88 T N 1.213 115.799 114.554 0.054 0.000 2.903 88 T HA 0.228 4.578 4.350 0.000 0.000 0.314 88 T C 1.203 176.039 174.700 0.226 0.000 1.078 88 T CA 0.168 62.332 62.100 0.107 0.000 1.114 88 T CB -0.164 68.750 68.868 0.076 0.000 0.987 88 T HN 0.612 nan 8.240 nan 0.000 0.548 89 F N 2.401 122.439 119.950 0.147 0.000 2.063 89 F HA -0.153 4.374 4.527 0.000 0.000 0.298 89 F C 2.416 178.264 175.800 0.079 0.000 1.105 89 F CA 2.641 60.747 58.000 0.177 0.000 1.215 89 F CB -0.645 38.437 39.000 0.138 0.000 0.972 89 F HN 0.918 nan 8.300 nan 0.000 0.483 90 E N -0.278 120.149 120.200 0.378 0.000 2.114 90 E HA -0.286 4.064 4.350 0.000 0.000 0.199 90 E C 2.120 178.815 176.600 0.158 0.000 1.008 90 E CA 2.007 58.534 56.400 0.213 0.000 0.810 90 E CB -0.205 29.559 29.700 0.106 0.000 0.739 90 E HN 0.633 nan 8.360 nan 0.000 0.456 91 E N -0.511 119.762 120.200 0.122 0.000 2.076 91 E HA -0.136 4.214 4.350 0.000 0.000 0.190 91 E C 2.232 178.854 176.600 0.035 0.000 0.979 91 E CA 0.698 57.138 56.400 0.066 0.000 0.807 91 E CB -0.032 29.696 29.700 0.047 0.000 0.761 91 E HN 0.307 nan 8.360 nan 0.000 0.454 92 M N 0.511 120.121 119.600 0.016 0.000 2.067 92 M HA -0.153 4.327 4.480 0.000 0.000 0.260 92 M C 2.476 178.726 176.300 -0.084 0.000 1.069 92 M CA 1.007 56.243 55.300 -0.107 0.000 1.117 92 M CB -0.567 31.861 32.600 -0.286 0.000 1.334 92 M HN 0.160 nan 8.290 nan 0.000 0.407 93 I N 0.805 121.385 120.570 0.016 0.000 2.502 93 I HA -0.247 3.923 4.170 0.000 0.000 0.258 93 I C 2.251 178.400 176.117 0.054 0.000 1.172 93 I CA 1.262 62.614 61.300 0.087 0.000 1.430 93 I CB -0.549 37.638 38.000 0.311 0.000 1.086 93 I HN 0.209 nan 8.210 nan 0.000 0.440 94 A N 0.954 123.799 122.820 0.041 0.000 1.821 94 A HA -0.087 4.233 4.320 0.000 0.000 0.215 94 A C 1.272 178.859 177.584 0.005 0.000 1.214 94 A CA 1.250 53.304 52.037 0.027 0.000 0.608 94 A CB -0.569 18.446 19.000 0.025 0.000 0.862 94 A HN 0.515 nan 8.150 nan 0.000 0.448 95 R N -1.033 119.458 120.500 -0.015 0.000 2.297 95 R HA 0.600 4.940 4.340 0.000 0.000 0.308 95 R C -0.456 175.813 176.300 -0.053 0.000 1.029 95 R CA -0.641 55.443 56.100 -0.027 0.000 0.929 95 R CB 0.432 30.714 30.300 -0.029 0.000 1.046 95 R HN 0.346 nan 8.270 nan 0.000 0.461 96 R N 1.421 121.896 120.500 -0.042 0.000 3.022 96 R HA -0.140 4.200 4.340 0.000 0.000 0.248 96 R C -1.903 174.346 176.300 -0.086 0.000 0.874 96 R CA -0.025 56.041 56.100 -0.056 0.000 0.626 96 R CB -0.947 29.310 30.300 -0.072 0.000 1.255 96 R HN 0.634 nan 8.270 nan 0.000 0.496 97 P HA -0.137 nan 4.420 nan 0.000 0.221 97 P C 0.710 177.961 177.300 -0.081 0.000 1.150 97 P CA 0.994 64.051 63.100 -0.071 0.000 0.800 97 P CB 0.260 31.960 31.700 0.000 0.000 0.787 98 E N 0.121 120.294 120.200 -0.045 0.000 2.086 98 E HA -0.240 4.110 4.350 0.000 0.000 0.200 98 E C 1.970 178.537 176.600 -0.054 0.000 1.012 98 E CA 1.363 57.744 56.400 -0.031 0.000 0.812 98 E CB -0.757 28.928 29.700 -0.025 0.000 0.743 98 E HN 0.299 nan 8.360 nan 0.000 0.453 99 R N 0.482 120.922 120.500 -0.100 0.000 2.119 99 R HA -0.171 4.169 4.340 0.000 0.000 0.246 99 R C 2.365 178.548 176.300 -0.194 0.000 1.146 99 R CA 1.587 57.603 56.100 -0.139 0.000 0.962 99 R CB -1.136 29.032 30.300 -0.221 0.000 0.863 99 R HN 0.116 nan 8.270 nan 0.000 0.442 100 V N 1.767 121.510 119.914 -0.285 0.000 2.370 100 V HA -0.269 3.851 4.120 0.000 0.000 0.252 100 V C 2.286 178.324 176.094 -0.092 0.000 1.068 100 V CA 1.706 63.818 62.300 -0.314 0.000 1.061 100 V CB -0.432 31.167 31.823 -0.373 0.000 0.656 100 V HN 0.280 nan 8.190 nan 0.000 0.455 101 I N -0.889 119.661 120.570 -0.034 0.000 2.628 101 I HA -0.031 4.139 4.170 0.000 0.000 0.255 101 I C 2.406 178.572 176.117 0.082 0.000 1.119 101 I CA 0.840 62.161 61.300 0.035 0.000 1.448 101 I CB -1.351 36.674 38.000 0.041 0.000 1.133 101 I HN 0.380 nan 8.210 nan 0.000 0.438 102 E N 1.500 121.765 120.200 0.109 0.000 2.048 102 E HA -0.261 4.089 4.350 0.000 0.000 0.202 102 E C 2.179 178.877 176.600 0.163 0.000 1.021 102 E CA 2.180 58.767 56.400 0.312 0.000 0.825 102 E CB -0.391 29.506 29.700 0.329 0.000 0.756 102 E HN 0.606 nan 8.360 nan 0.000 0.454 103 I N -1.159 119.410 120.570 -0.002 0.000 2.546 103 I HA -0.033 4.137 4.170 0.000 0.000 0.255 103 I C 2.250 178.378 176.117 0.020 0.000 1.163 103 I CA 1.336 62.604 61.300 -0.053 0.000 1.457 103 I CB -0.162 37.802 38.000 -0.059 0.000 1.092 103 I HN -0.070 nan 8.210 nan 0.000 0.434 104 A N 1.525 124.379 122.820 0.056 0.000 1.908 104 A HA -0.127 4.193 4.320 0.000 0.000 0.218 104 A C 2.372 179.996 177.584 0.066 0.000 1.181 104 A CA 2.825 54.907 52.037 0.075 0.000 0.627 104 A CB -1.216 17.832 19.000 0.080 0.000 0.818 104 A HN 0.550 nan 8.150 nan 0.000 0.445 105 V N -2.685 117.281 119.914 0.087 0.000 2.825 105 V HA 0.043 4.163 4.120 0.000 0.000 0.246 105 V C 2.168 178.311 176.094 0.081 0.000 1.068 105 V CA 1.764 64.121 62.300 0.095 0.000 1.088 105 V CB -0.790 31.113 31.823 0.134 0.000 0.733 105 V HN 0.355 nan 8.190 nan 0.000 0.468 106 K N 2.348 122.772 120.400 0.040 0.000 2.113 106 K HA -0.086 4.234 4.320 0.000 0.000 0.208 106 K C 1.967 178.529 176.600 -0.062 0.000 1.047 106 K CA 2.138 58.355 56.287 -0.116 0.000 0.928 106 K CB -1.090 31.201 32.500 -0.349 0.000 0.716 106 K HN 0.534 nan 8.250 nan 0.000 0.446 107 G N -0.248 108.538 108.800 -0.023 0.000 2.396 107 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 107 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 107 G C 1.381 176.283 174.900 0.004 0.000 1.166 107 G CA 0.617 45.713 45.100 -0.008 0.000 0.793 107 G HN 0.162 nan 8.290 nan 0.000 0.533 108 M N 0.438 120.048 119.600 0.016 0.000 2.149 108 M HA 0.096 4.576 4.480 0.000 0.000 0.261 108 M C 1.344 177.650 176.300 0.010 0.000 1.064 108 M CA 0.589 55.899 55.300 0.017 0.000 1.102 108 M CB -1.018 31.597 32.600 0.025 0.000 1.369 108 M HN 0.051 nan 8.290 nan 0.000 0.408 109 L N 1.714 122.946 121.223 0.015 0.000 2.482 109 L HA 0.061 4.401 4.340 0.000 0.000 0.273 109 L C -1.702 175.168 176.870 -0.001 0.000 1.228 109 L CA -1.383 53.464 54.840 0.011 0.000 0.827 109 L CB -0.273 41.804 42.059 0.030 0.000 1.099 109 L HN 0.034 nan 8.230 nan 0.000 0.494 110 P HA 0.186 nan 4.420 nan 0.000 0.285 110 P C -0.520 176.778 177.300 -0.004 0.000 1.259 110 P CA -0.451 62.647 63.100 -0.003 0.000 0.794 110 P CB 1.518 33.217 31.700 -0.003 0.000 0.940 111 K N 1.979 122.376 120.400 -0.006 0.000 2.247 111 K HA -0.232 4.088 4.320 0.000 0.000 0.110 111 K C 1.402 177.994 176.600 -0.014 0.000 1.338 111 K CA 2.354 58.636 56.287 -0.007 0.000 0.620 111 K CB -1.867 30.632 32.500 -0.002 0.000 0.492 111 K HN 0.720 nan 8.250 nan 0.000 1.013 112 G N -1.986 106.807 108.800 -0.011 0.000 2.578 112 G HA2 0.133 4.093 3.960 0.000 0.000 0.184 112 G HA3 0.133 4.093 3.960 0.000 0.000 0.184 112 G C -1.613 173.284 174.900 -0.004 0.000 1.289 112 G CA 0.320 45.411 45.100 -0.015 0.000 0.847 112 G HN 0.442 nan 8.290 nan 0.000 0.880 113 P HA -0.002 nan 4.420 nan 0.000 0.215 113 P C 1.621 178.927 177.300 0.010 0.000 1.157 113 P CA 0.761 63.864 63.100 0.005 0.000 0.868 113 P CB 0.433 32.136 31.700 0.005 0.000 0.788 114 L N -1.089 120.141 121.223 0.011 0.000 2.500 114 L HA 0.389 4.729 4.340 0.000 0.000 0.219 114 L C 2.530 179.407 176.870 0.012 0.000 1.057 114 L CA 1.275 56.123 54.840 0.013 0.000 0.854 114 L CB -1.147 40.921 42.059 0.016 0.000 1.078 114 L HN -0.087 nan 8.230 nan 0.000 0.480 115 G N -0.142 108.664 108.800 0.010 0.000 2.529 115 G HA2 -0.401 3.559 3.960 0.000 0.000 0.219 115 G HA3 -0.401 3.559 3.960 0.000 0.000 0.219 115 G C 1.690 176.619 174.900 0.047 0.000 1.177 115 G CA 1.106 46.216 45.100 0.017 0.000 0.773 115 G HN 0.293 nan 8.290 nan 0.000 0.573 116 R N 1.089 121.610 120.500 0.035 0.000 2.105 116 R HA 0.042 4.382 4.340 0.000 0.000 0.239 116 R C 2.693 179.051 176.300 0.097 0.000 1.135 116 R CA 1.736 57.876 56.100 0.066 0.000 0.967 116 R CB -0.762 29.553 30.300 0.025 0.000 0.861 116 R HN 0.285 nan 8.270 nan 0.000 0.442 117 A N -0.640 122.209 122.820 0.048 0.000 2.121 117 A HA -0.060 4.260 4.320 0.000 0.000 0.218 117 A C 1.959 179.540 177.584 -0.005 0.000 1.154 117 A CA 1.399 53.453 52.037 0.027 0.000 0.679 117 A CB -0.311 18.698 19.000 0.015 0.000 0.795 117 A HN 0.398 nan 8.150 nan 0.000 0.458 118 M N -2.853 116.748 119.600 0.002 0.000 2.556 118 M HA 0.155 4.635 4.480 0.000 0.000 0.264 118 M C 1.961 178.229 176.300 -0.054 0.000 1.163 118 M CA 0.698 55.962 55.300 -0.060 0.000 1.186 118 M CB -0.248 32.323 32.600 -0.048 0.000 1.321 118 M HN 0.480 nan 8.290 nan 0.000 0.485 119 F N 2.875 122.767 119.950 -0.095 0.000 2.120 119 F HA -0.285 4.242 4.527 0.000 0.000 0.300 119 F C 2.503 178.248 175.800 -0.091 0.000 1.095 119 F CA 1.875 59.824 58.000 -0.085 0.000 1.249 119 F CB -0.199 38.767 39.000 -0.057 0.000 0.995 119 F HN 0.049 nan 8.300 nan 0.000 0.480 120 R N 0.596 121.031 120.500 -0.108 0.000 2.170 120 R HA -0.194 4.146 4.340 0.000 0.000 0.242 120 R C 1.917 178.054 176.300 -0.273 0.000 1.145 120 R CA 1.735 57.726 56.100 -0.181 0.000 0.984 120 R CB -0.913 29.383 30.300 -0.007 0.000 0.869 120 R HN 0.347 nan 8.270 nan 0.000 0.455 121 K N 1.146 121.345 120.400 -0.335 0.000 2.025 121 K HA 0.003 4.323 4.320 0.000 0.000 0.207 121 K C 1.190 177.536 176.600 -0.424 0.000 1.049 121 K CA 0.477 56.486 56.287 -0.463 0.000 0.933 121 K CB -0.230 31.815 32.500 -0.758 0.000 0.714 121 K HN 0.136 nan 8.250 nan 0.000 0.438 122 L N 2.191 123.154 121.223 -0.433 0.000 2.499 122 L HA -0.025 4.315 4.340 0.000 0.000 0.273 122 L C -0.101 176.553 176.870 -0.360 0.000 1.195 122 L CA 0.055 54.679 54.840 -0.360 0.000 0.882 122 L CB 0.473 42.333 42.059 -0.331 0.000 1.133 122 L HN -0.070 nan 8.230 nan 0.000 0.483 123 K N 2.841 123.136 120.400 -0.175 0.000 2.450 123 K HA 0.649 4.969 4.320 0.000 0.000 0.248 123 K C 0.218 176.758 176.600 -0.101 0.000 1.056 123 K CA 0.101 56.314 56.287 -0.123 0.000 0.974 123 K CB 1.508 34.075 32.500 0.111 0.000 1.334 123 K HN 0.486 nan 8.250 nan 0.000 0.516 124 V N -4.860 114.970 119.914 -0.141 0.000 5.313 124 V HA 0.420 4.540 4.120 0.000 0.000 0.120 124 V C -0.786 175.368 176.094 0.100 0.000 1.155 124 V CA -0.559 61.722 62.300 -0.033 0.000 1.083 124 V CB -0.807 30.979 31.823 -0.061 0.000 1.455 124 V HN 0.597 nan 8.190 nan 0.000 0.640 125 Y N -0.449 119.885 120.300 0.056 0.000 2.504 125 Y HA 0.057 4.607 4.550 0.000 0.000 0.025 125 Y C 1.341 177.263 175.900 0.036 0.000 1.700 125 Y CA 0.256 58.385 58.100 0.048 0.000 1.420 125 Y CB -1.693 36.806 38.460 0.064 0.000 2.066 125 Y HN 0.738 nan 8.280 nan 0.000 0.254 126 A N 0.923 123.886 122.820 0.239 0.000 1.825 126 A HA 0.453 4.773 4.320 0.000 0.000 0.214 126 A C 1.106 178.756 177.584 0.109 0.000 1.206 126 A CA 1.834 53.949 52.037 0.129 0.000 0.609 126 A CB -0.729 18.329 19.000 0.097 0.000 0.851 126 A HN 2.041 nan 8.150 nan 0.000 0.445 127 G N -1.606 107.252 108.800 0.096 0.000 2.524 127 G HA2 0.403 4.363 3.960 0.000 0.000 0.306 127 G HA3 0.403 4.363 3.960 0.000 0.000 0.306 127 G C -0.770 174.157 174.900 0.044 0.000 1.420 127 G CA -0.182 44.960 45.100 0.070 0.000 1.086 127 G HN 0.460 nan 8.290 nan 0.000 0.591 128 N N 1.257 119.982 118.700 0.042 0.000 2.671 128 N HA -0.149 4.591 4.740 0.000 0.000 0.261 128 N C -0.213 175.300 175.510 0.005 0.000 1.053 128 N CA 2.097 55.163 53.050 0.026 0.000 0.732 128 N CB -0.668 37.832 38.487 0.022 0.000 0.887 128 N HN 1.182 nan 8.380 nan 0.000 0.546 129 E N -0.530 119.660 120.200 -0.016 0.000 3.843 129 E HA 0.044 4.394 4.350 0.000 0.000 0.391 129 E C -1.208 175.197 176.600 -0.325 0.000 1.038 129 E CA -0.906 55.437 56.400 -0.094 0.000 0.745 129 E CB 0.251 29.889 29.700 -0.104 0.000 1.301 129 E HN 0.378 nan 8.360 nan 0.000 0.504 130 H N 2.325 121.078 119.070 -0.527 0.000 2.637 130 H HA 0.439 4.995 4.556 0.000 0.000 0.363 130 H C -0.772 174.200 175.328 -0.594 0.000 1.131 130 H CA -1.294 54.180 56.048 -0.957 0.000 1.183 130 H CB 1.161 30.627 29.762 -0.493 0.000 1.637 130 H HN 0.404 nan 8.280 nan 0.000 0.531 131 N N 1.615 119.850 118.700 -0.775 0.000 2.346 131 N HA -0.008 4.732 4.740 0.000 0.000 0.225 131 N C 0.015 175.273 175.510 -0.420 0.000 1.144 131 N CA -0.059 52.687 53.050 -0.508 0.000 0.837 131 N CB -0.067 38.249 38.487 -0.285 0.000 1.069 131 N HN 0.575 nan 8.380 nan 0.000 0.487 132 H N -0.367 118.545 119.070 -0.264 0.000 2.520 132 H HA 0.322 4.878 4.556 0.000 0.000 0.284 132 H C 1.670 176.818 175.328 -0.299 0.000 1.037 132 H CA -0.290 55.648 56.048 -0.183 0.000 1.168 132 H CB 0.255 30.046 29.762 0.048 0.000 1.497 132 H HN 0.181 nan 8.280 nan 0.000 0.547 133 A N 1.525 124.133 122.820 -0.352 0.000 1.940 133 A HA -0.282 4.038 4.320 0.000 0.000 0.221 133 A C 2.625 180.107 177.584 -0.170 0.000 1.190 133 A CA 2.031 53.923 52.037 -0.241 0.000 0.647 133 A CB -0.837 18.001 19.000 -0.270 0.000 0.821 133 A HN 0.440 nan 8.150 nan 0.000 0.457 134 A N -1.738 120.969 122.820 -0.188 0.000 2.139 134 A HA -0.183 4.137 4.320 0.000 0.000 0.221 134 A C 1.957 179.392 177.584 -0.248 0.000 1.159 134 A CA 2.044 53.971 52.037 -0.183 0.000 0.662 134 A CB -0.363 18.540 19.000 -0.162 0.000 0.796 134 A HN 0.588 nan 8.150 nan 0.000 0.463 135 Q N -1.352 118.230 119.800 -0.364 0.000 2.376 135 Q HA 0.105 4.445 4.340 0.000 0.000 0.206 135 Q C 0.058 175.870 176.000 -0.313 0.000 0.921 135 Q CA 0.580 56.056 55.803 -0.545 0.000 0.911 135 Q CB 0.007 27.973 28.738 -1.287 0.000 1.032 135 Q HN 0.745 nan 8.270 nan 0.000 0.510 136 Q N -0.338 119.362 119.800 -0.166 0.000 2.460 136 Q HA -0.169 4.171 4.340 0.000 0.000 0.311 136 Q C -2.211 173.773 176.000 -0.026 0.000 1.396 136 Q CA -0.003 55.763 55.803 -0.063 0.000 0.838 136 Q CB -1.865 26.831 28.738 -0.070 0.000 1.140 136 Q HN 0.253 nan 8.270 nan 0.000 0.415 137 P HA -0.024 nan 4.420 nan 0.000 0.271 137 P C -0.069 177.263 177.300 0.055 0.000 1.220 137 P CA 0.203 63.357 63.100 0.091 0.000 0.768 137 P CB 0.690 32.558 31.700 0.279 0.000 0.848 138 Q N 0.821 120.614 119.800 -0.012 0.000 2.443 138 Q HA 0.256 4.596 4.340 0.000 0.000 0.232 138 Q C 0.583 176.685 176.000 0.170 0.000 1.026 138 Q CA -0.837 55.000 55.803 0.057 0.000 0.924 138 Q CB 0.234 28.997 28.738 0.041 0.000 1.256 138 Q HN 0.349 nan 8.270 nan 0.000 0.519 139 V N -0.637 119.363 119.914 0.143 0.000 3.546 139 V HA 0.545 4.665 4.120 0.000 0.000 0.296 139 V C -0.152 176.047 176.094 0.175 0.000 1.082 139 V CA -0.627 61.753 62.300 0.133 0.000 1.086 139 V CB 0.425 32.294 31.823 0.078 0.000 1.174 139 V HN 0.715 nan 8.190 nan 0.000 0.464 140 L N -0.022 121.258 121.223 0.095 0.000 2.703 140 L HA 0.427 4.767 4.340 0.000 0.000 0.257 140 L C -1.902 174.968 176.870 0.000 0.000 0.923 140 L CA -0.428 54.428 54.840 0.028 0.000 0.936 140 L CB 2.066 44.100 42.059 -0.042 0.000 1.482 140 L HN 0.844 nan 8.230 nan 0.000 0.432 141 D N 6.803 127.192 120.400 -0.018 0.000 2.274 141 D HA 0.639 5.279 4.640 0.000 0.000 0.239 141 D C 0.519 176.804 176.300 -0.025 0.000 1.104 141 D CA 0.120 54.112 54.000 -0.013 0.000 0.840 141 D CB 1.889 42.684 40.800 -0.008 0.000 1.100 141 D HN 0.536 nan 8.370 nan 0.000 0.477 142 I N 0.000 120.562 120.570 -0.013 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 142 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494