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 3ofd_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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.715 122.134 120.400 0.032 0.000 2.307 2 K HA 0.510 4.830 4.320 0.000 0.000 0.263 2 K C -0.562 176.061 176.600 0.038 0.000 0.973 2 K CA -0.467 55.837 56.287 0.029 0.000 0.846 2 K CB 1.419 33.926 32.500 0.011 0.000 1.100 2 K HN 0.617 nan 8.250 nan 0.000 0.438 3 T N 0.121 114.710 114.554 0.057 0.000 2.899 3 T HA 0.201 4.551 4.350 0.000 0.000 0.295 3 T C 0.361 174.989 174.700 -0.120 0.000 1.033 3 T CA -0.757 61.392 62.100 0.082 0.000 1.084 3 T CB 0.539 69.575 68.868 0.280 0.000 0.979 3 T HN 0.377 nan 8.240 nan 0.000 0.532 4 F N 0.841 120.517 119.950 -0.455 0.000 2.378 4 F HA 0.400 4.927 4.527 0.000 0.000 0.290 4 F C 0.966 175.913 175.800 -1.422 0.000 1.282 4 F CA 0.781 58.350 58.000 -0.719 0.000 1.278 4 F CB 0.516 39.208 39.000 -0.514 0.000 1.364 4 F HN 0.811 nan 8.300 nan 0.000 0.514 5 T N 1.249 114.768 114.554 -1.725 0.000 4.063 5 T HA 0.415 4.765 4.350 0.000 0.000 0.430 5 T C -1.407 172.875 174.700 -0.697 0.000 1.293 5 T CA -0.308 61.230 62.100 -0.935 0.000 1.109 5 T CB -0.120 68.516 68.868 -0.386 0.000 1.320 5 T HN 0.934 nan 8.240 nan 0.000 0.456 6 A N 5.871 128.614 122.820 -0.128 0.000 2.899 6 A HA 0.454 4.774 4.320 0.000 0.000 0.287 6 A C 0.843 178.398 177.584 -0.049 0.000 1.715 6 A CA -0.217 51.802 52.037 -0.031 0.000 1.393 6 A CB -0.285 18.794 19.000 0.132 0.000 1.070 6 A HN 0.648 nan 8.150 nan 0.000 0.587 7 K N 3.022 123.344 120.400 -0.129 0.000 2.586 7 K HA -0.040 4.280 4.320 0.000 0.000 0.280 7 K C -1.535 175.057 176.600 -0.013 0.000 0.972 7 K CA -1.059 55.187 56.287 -0.069 0.000 1.040 7 K CB 0.299 32.749 32.500 -0.083 0.000 0.870 7 K HN 0.425 nan 8.250 nan 0.000 0.497 8 P HA -0.171 nan 4.420 nan 0.000 0.216 8 P C 1.175 178.489 177.300 0.023 0.000 1.153 8 P CA 1.306 64.416 63.100 0.018 0.000 0.844 8 P CB 0.341 32.053 31.700 0.020 0.000 0.787 9 E N 0.104 120.314 120.200 0.018 0.000 2.047 9 E HA -0.061 4.289 4.350 0.000 0.000 0.191 9 E C 0.166 176.785 176.600 0.031 0.000 0.987 9 E CA 0.945 57.360 56.400 0.026 0.000 0.799 9 E CB -0.270 29.441 29.700 0.018 0.000 0.752 9 E HN 0.073 nan 8.360 nan 0.000 0.449 10 T N 3.022 117.589 114.554 0.022 0.000 3.176 10 T HA 0.251 4.601 4.350 0.000 0.000 0.301 10 T C -0.132 174.594 174.700 0.045 0.000 1.115 10 T CA -0.295 61.825 62.100 0.032 0.000 1.027 10 T CB 0.319 69.201 68.868 0.024 0.000 1.063 10 T HN 0.144 nan 8.240 nan 0.000 0.669 11 V N 0.573 120.520 119.914 0.053 0.000 3.182 11 V HA 0.720 4.840 4.120 0.000 0.000 0.311 11 V C 0.138 176.271 176.094 0.065 0.000 1.221 11 V CA -1.045 61.289 62.300 0.056 0.000 1.060 11 V CB 2.085 33.936 31.823 0.046 0.000 1.164 11 V HN 0.231 nan 8.190 nan 0.000 0.466 12 K N -0.534 119.901 120.400 0.058 0.000 2.758 12 K HA 0.448 4.768 4.320 0.000 0.000 0.247 12 K C -0.196 176.457 176.600 0.088 0.000 1.155 12 K CA -0.158 56.171 56.287 0.070 0.000 1.011 12 K CB -0.375 32.161 32.500 0.060 0.000 1.633 12 K HN 0.708 nan 8.250 nan 0.000 0.438 13 R N 2.244 122.781 120.500 0.060 0.000 2.080 13 R HA -0.092 4.248 4.340 0.000 0.000 0.362 13 R C -0.888 175.488 176.300 0.127 0.000 1.156 13 R CA 0.387 56.517 56.100 0.050 0.000 0.964 13 R CB -1.190 29.130 30.300 0.033 0.000 2.865 13 R HN 0.500 nan 8.270 nan 0.000 0.490 14 D N 0.354 120.822 120.400 0.113 0.000 2.564 14 D HA 0.423 5.063 4.640 0.000 0.000 0.273 14 D C -0.047 176.212 176.300 -0.070 0.000 1.192 14 D CA -0.137 53.912 54.000 0.082 0.000 1.080 14 D CB 0.650 41.453 40.800 0.004 0.000 1.160 14 D HN 0.206 nan 8.370 nan 0.000 0.607 15 W N -0.009 121.125 121.300 -0.276 0.000 2.739 15 W HA 0.386 5.046 4.660 0.000 0.000 0.331 15 W C -1.025 175.200 176.519 -0.490 0.000 1.049 15 W CA -0.526 56.705 57.345 -0.190 0.000 1.234 15 W CB 1.014 30.418 29.460 -0.092 0.000 1.404 15 W HN 0.182 nan 8.180 nan 0.000 0.477 16 Y N 1.441 121.872 120.300 0.219 0.000 2.524 16 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 16 Y C -0.234 175.706 175.900 0.067 0.000 1.005 16 Y CA -1.442 56.723 58.100 0.107 0.000 1.025 16 Y CB 1.415 39.896 38.460 0.034 0.000 1.275 16 Y HN -0.027 nan 8.280 nan 0.000 0.460 17 V N 3.040 123.050 119.914 0.160 0.000 2.612 17 V HA 0.671 4.791 4.120 0.000 0.000 0.301 17 V C -0.890 175.247 176.094 0.071 0.000 1.046 17 V CA -0.795 61.531 62.300 0.043 0.000 0.946 17 V CB 1.841 33.628 31.823 -0.061 0.000 1.003 17 V HN 0.557 nan 8.190 nan 0.000 0.459 18 V N 3.543 123.487 119.914 0.050 0.000 2.577 18 V HA 0.413 4.533 4.120 0.000 0.000 0.294 18 V C -0.976 175.142 176.094 0.039 0.000 1.052 18 V CA -0.578 61.745 62.300 0.038 0.000 0.891 18 V CB 1.818 33.653 31.823 0.020 0.000 1.017 18 V HN 0.999 nan 8.190 nan 0.000 0.436 19 D N 5.785 126.205 120.400 0.035 0.000 2.358 19 D HA 0.520 5.160 4.640 0.000 0.000 0.258 19 D C 0.652 176.972 176.300 0.034 0.000 1.223 19 D CA 0.782 54.805 54.000 0.038 0.000 0.886 19 D CB 1.616 42.435 40.800 0.033 0.000 1.120 19 D HN 0.846 nan 8.370 nan 0.000 0.482 20 A N 3.453 126.299 122.820 0.043 0.000 3.159 20 A HA 0.219 4.539 4.320 0.000 0.000 0.301 20 A C 1.322 178.933 177.584 0.045 0.000 1.271 20 A CA -0.426 51.635 52.037 0.040 0.000 0.998 20 A CB -0.026 19.001 19.000 0.045 0.000 1.101 20 A HN 0.600 nan 8.150 nan 0.000 0.610 21 T N -0.349 114.228 114.554 0.040 0.000 2.739 21 T HA 0.018 4.368 4.350 0.000 0.000 0.246 21 T C 2.173 176.895 174.700 0.038 0.000 1.058 21 T CA 1.447 63.572 62.100 0.041 0.000 1.184 21 T CB -0.524 68.365 68.868 0.035 0.000 0.887 21 T HN 0.518 nan 8.240 nan 0.000 0.408 22 G N 2.592 111.408 108.800 0.027 0.000 2.422 22 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 22 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 22 G C 0.538 175.449 174.900 0.019 0.000 1.146 22 G CA 0.322 45.435 45.100 0.021 0.000 0.769 22 G HN 0.304 nan 8.290 nan 0.000 0.547 23 K N 0.962 121.373 120.400 0.018 0.000 2.579 23 K HA -0.056 4.264 4.320 0.000 0.000 0.277 23 K C 1.283 177.892 176.600 0.015 0.000 0.985 23 K CA 0.691 56.986 56.287 0.013 0.000 1.088 23 K CB 0.094 32.603 32.500 0.016 0.000 0.836 23 K HN 0.128 nan 8.250 nan 0.000 0.487 24 T N 2.117 116.673 114.554 0.004 0.000 3.088 24 T HA -0.003 4.347 4.350 0.000 0.000 0.259 24 T C 0.687 175.385 174.700 -0.004 0.000 1.122 24 T CA -0.241 61.856 62.100 -0.005 0.000 1.095 24 T CB -0.271 68.588 68.868 -0.015 0.000 0.930 24 T HN 0.620 nan 8.240 nan 0.000 0.508 25 L N -0.082 121.148 121.223 0.012 0.000 0.595 25 L HA -0.225 4.115 4.340 0.000 0.000 0.356 25 L C 0.750 177.625 176.870 0.008 0.000 1.004 25 L CA 1.277 56.133 54.840 0.027 0.000 1.223 25 L CB -1.424 40.666 42.059 0.053 0.000 0.049 25 L HN 0.652 nan 8.230 nan 0.000 0.097 26 G N 4.249 113.059 108.800 0.018 0.000 2.674 26 G HA2 -0.391 3.569 3.960 0.000 0.000 0.236 26 G HA3 -0.391 3.569 3.960 0.000 0.000 0.236 26 G C 1.000 175.895 174.900 -0.009 0.000 1.178 26 G CA 0.688 45.791 45.100 0.006 0.000 0.721 26 G HN 0.922 nan 8.290 nan 0.000 0.515 27 R N -0.025 120.467 120.500 -0.013 0.000 2.275 27 R HA 0.317 4.657 4.340 0.000 0.000 0.199 27 R C 2.443 178.731 176.300 -0.021 0.000 0.989 27 R CA 1.114 57.203 56.100 -0.019 0.000 1.016 27 R CB -0.176 30.112 30.300 -0.020 0.000 0.918 27 R HN 0.532 nan 8.270 nan 0.000 0.473 28 L N 0.415 121.630 121.223 -0.013 0.000 2.116 28 L HA 0.145 4.485 4.340 0.000 0.000 0.200 28 L C 2.245 179.099 176.870 -0.026 0.000 1.084 28 L CA 1.524 56.354 54.840 -0.017 0.000 0.766 28 L CB -0.700 41.359 42.059 0.000 0.000 0.930 28 L HN 0.057 nan 8.230 nan 0.000 0.453 29 A N -1.547 121.265 122.820 -0.014 0.000 2.042 29 A HA -0.301 4.019 4.320 0.000 0.000 0.222 29 A C 2.387 179.948 177.584 -0.038 0.000 1.167 29 A CA 2.482 54.505 52.037 -0.025 0.000 0.649 29 A CB -1.300 17.700 19.000 -0.001 0.000 0.809 29 A HN 0.573 nan 8.150 nan 0.000 0.457 30 T N -1.570 112.964 114.554 -0.033 0.000 2.851 30 T HA -0.085 4.265 4.350 0.000 0.000 0.262 30 T C 1.757 176.427 174.700 -0.049 0.000 1.043 30 T CA 1.651 63.729 62.100 -0.036 0.000 1.140 30 T CB -0.174 68.677 68.868 -0.029 0.000 0.872 30 T HN 0.485 nan 8.240 nan 0.000 0.446 31 E N 0.007 120.173 120.200 -0.056 0.000 2.511 31 E HA 0.187 4.537 4.350 0.000 0.000 0.196 31 E C 1.684 178.225 176.600 -0.099 0.000 1.066 31 E CA 0.252 56.606 56.400 -0.077 0.000 0.871 31 E CB -0.281 29.371 29.700 -0.081 0.000 0.863 31 E HN 0.543 nan 8.360 nan 0.000 0.520 32 L N -0.992 120.179 121.223 -0.087 0.000 2.187 32 L HA 0.186 4.526 4.340 0.000 0.000 0.197 32 L C 2.342 179.152 176.870 -0.100 0.000 1.090 32 L CA 0.749 55.528 54.840 -0.102 0.000 0.781 32 L CB -0.679 41.322 42.059 -0.096 0.000 0.956 32 L HN 0.136 nan 8.230 nan 0.000 0.463 33 A N 0.129 122.895 122.820 -0.090 0.000 1.958 33 A HA -0.250 4.070 4.320 0.000 0.000 0.221 33 A C 2.373 179.921 177.584 -0.060 0.000 1.178 33 A CA 1.637 53.624 52.037 -0.083 0.000 0.642 33 A CB -0.585 18.378 19.000 -0.063 0.000 0.816 33 A HN 0.275 nan 8.150 nan 0.000 0.453 34 R N -0.741 119.731 120.500 -0.047 0.000 2.094 34 R HA -0.131 4.209 4.340 0.000 0.000 0.239 34 R C 2.314 178.632 176.300 0.030 0.000 1.137 34 R CA 1.962 58.050 56.100 -0.019 0.000 0.943 34 R CB -0.410 29.873 30.300 -0.028 0.000 0.850 34 R HN 0.579 nan 8.270 nan 0.000 0.433 35 R N -0.006 120.496 120.500 0.004 0.000 2.161 35 R HA 0.077 4.417 4.340 0.000 0.000 0.213 35 R C 2.097 178.408 176.300 0.018 0.000 1.055 35 R CA 0.206 56.356 56.100 0.083 0.000 0.996 35 R CB -0.026 30.173 30.300 -0.168 0.000 0.901 35 R HN 0.076 nan 8.270 nan 0.000 0.456 36 L N 0.556 121.737 121.223 -0.071 0.000 2.275 36 L HA -0.101 4.239 4.340 0.000 0.000 0.215 36 L C 2.098 178.897 176.870 -0.118 0.000 1.119 36 L CA 1.602 56.367 54.840 -0.126 0.000 0.790 36 L CB -0.607 41.354 42.059 -0.163 0.000 0.919 36 L HN 0.154 nan 8.230 nan 0.000 0.443 37 R N -0.769 119.682 120.500 -0.082 0.000 2.290 37 R HA 0.107 4.447 4.340 0.000 0.000 0.197 37 R C 1.245 177.479 176.300 -0.109 0.000 0.913 37 R CA 0.744 56.792 56.100 -0.085 0.000 1.040 37 R CB 0.280 30.541 30.300 -0.064 0.000 0.992 37 R HN 0.333 nan 8.270 nan 0.000 0.500 38 G N 1.514 110.243 108.800 -0.119 0.000 2.143 38 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 38 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 38 G C 0.570 175.304 174.900 -0.276 0.000 0.981 38 G CA 0.474 45.410 45.100 -0.274 0.000 0.665 38 G HN 0.268 nan 8.290 nan 0.000 0.528 39 K N 0.972 121.316 120.400 -0.093 0.000 2.640 39 K HA 0.002 4.322 4.320 0.000 0.000 0.193 39 K C 1.506 178.108 176.600 0.003 0.000 1.036 39 K CA 1.530 57.790 56.287 -0.045 0.000 0.962 39 K CB -0.567 31.928 32.500 -0.009 0.000 0.791 39 K HN 0.920 nan 8.250 nan 0.000 0.491 40 H N -3.048 115.987 119.070 -0.058 0.000 2.785 40 H HA 0.393 4.949 4.556 0.000 0.000 0.268 40 H C -0.170 175.137 175.328 -0.037 0.000 1.153 40 H CA -0.787 55.229 56.048 -0.052 0.000 1.111 40 H CB 0.396 30.116 29.762 -0.069 0.000 1.633 40 H HN -0.123 nan 8.280 nan 0.000 0.576 41 K N 0.272 120.531 120.400 -0.235 0.000 2.307 41 K HA 0.663 4.983 4.320 0.000 0.000 0.239 41 K C -0.048 176.505 176.600 -0.079 0.000 1.083 41 K CA -0.959 55.230 56.287 -0.164 0.000 0.913 41 K CB 1.130 33.493 32.500 -0.229 0.000 1.322 41 K HN 0.079 nan 8.250 nan 0.000 0.514 42 A N 2.005 124.788 122.820 -0.063 0.000 3.004 42 A HA -0.066 4.254 4.320 0.000 0.000 0.254 42 A C 0.888 178.499 177.584 0.045 0.000 1.857 42 A CA 0.439 52.446 52.037 -0.051 0.000 1.460 42 A CB -0.949 17.960 19.000 -0.153 0.000 0.963 42 A HN 0.623 nan 8.150 nan 0.000 0.624 43 E N 0.507 120.709 120.200 0.002 0.000 2.461 43 E HA -0.143 4.207 4.350 0.000 0.000 0.196 43 E C -0.401 176.230 176.600 0.052 0.000 1.129 43 E CA -0.389 56.006 56.400 -0.009 0.000 0.902 43 E CB -0.345 29.301 29.700 -0.090 0.000 0.963 43 E HN 0.716 nan 8.360 nan 0.000 0.503 44 Y N 1.020 121.343 120.300 0.038 0.000 2.857 44 Y HA -0.112 4.438 4.550 0.000 0.000 0.381 44 Y C -0.126 175.771 175.900 -0.005 0.000 1.369 44 Y CA 1.353 59.496 58.100 0.071 0.000 1.801 44 Y CB -0.048 38.585 38.460 0.289 0.000 1.271 44 Y HN -0.003 nan 8.280 nan 0.000 0.493 45 T N 6.400 120.844 114.554 -0.183 0.000 4.041 45 T HA 0.056 4.406 4.350 0.000 0.000 0.149 45 T C -2.268 172.162 174.700 -0.451 0.000 0.492 45 T CA -0.427 61.505 62.100 -0.281 0.000 0.876 45 T CB -0.560 68.301 68.868 -0.011 0.000 1.330 45 T HN 0.414 nan 8.240 nan 0.000 0.509 46 P HA -0.038 nan 4.420 nan 0.000 0.223 46 P C 1.119 178.255 177.300 -0.274 0.000 1.144 46 P CA 1.001 63.849 63.100 -0.420 0.000 0.783 46 P CB -0.048 31.446 31.700 -0.343 0.000 0.771 47 H N -2.728 116.326 119.070 -0.027 0.000 2.547 47 H HA 0.216 4.772 4.556 0.000 0.000 0.272 47 H C 0.937 176.264 175.328 -0.001 0.000 0.971 47 H CA 0.340 56.383 56.048 -0.009 0.000 1.245 47 H CB -0.234 29.530 29.762 0.005 0.000 1.440 47 H HN -0.011 nan 8.280 nan 0.000 0.540 48 V N 2.142 122.076 119.914 0.033 0.000 3.158 48 V HA 0.176 4.296 4.120 0.000 0.000 0.315 48 V C -0.434 175.643 176.094 -0.028 0.000 1.148 48 V CA -1.077 61.235 62.300 0.020 0.000 1.042 48 V CB 2.426 34.272 31.823 0.038 0.000 1.101 48 V HN 0.239 nan 8.190 nan 0.000 0.448 49 D N -0.383 119.995 120.400 -0.035 0.000 2.349 49 D HA 0.271 4.911 4.640 0.000 0.000 0.232 49 D C 0.369 176.617 176.300 -0.086 0.000 1.071 49 D CA -0.369 53.587 54.000 -0.074 0.000 0.832 49 D CB 1.500 42.245 40.800 -0.092 0.000 1.086 49 D HN 0.628 nan 8.370 nan 0.000 0.504 50 T N -0.767 113.728 114.554 -0.099 0.000 3.214 50 T HA 0.391 4.741 4.350 0.000 0.000 0.264 50 T C 0.940 175.545 174.700 -0.159 0.000 1.012 50 T CA -0.638 61.401 62.100 -0.101 0.000 0.901 50 T CB -0.024 68.799 68.868 -0.075 0.000 1.070 50 T HN 0.451 nan 8.240 nan 0.000 0.561 51 G N 1.185 109.874 108.800 -0.184 0.000 2.467 51 G HA2 0.458 4.418 3.960 0.000 0.000 0.257 51 G HA3 0.458 4.418 3.960 0.000 0.000 0.257 51 G C -0.622 174.141 174.900 -0.227 0.000 1.227 51 G CA -0.653 44.333 45.100 -0.189 0.000 0.835 51 G HN 0.313 nan 8.290 nan 0.000 0.556 52 D N 0.030 120.377 120.400 -0.089 0.000 2.339 52 D HA 0.105 4.745 4.640 0.000 0.000 0.245 52 D C -0.328 175.806 176.300 -0.277 0.000 1.115 52 D CA 0.336 54.298 54.000 -0.064 0.000 0.917 52 D CB 0.717 41.704 40.800 0.311 0.000 1.192 52 D HN 0.342 nan 8.370 nan 0.000 0.428 53 Y N 0.645 120.651 120.300 -0.490 0.000 2.480 53 Y HA 0.232 4.782 4.550 0.000 0.000 0.341 53 Y C 0.539 176.164 175.900 -0.459 0.000 1.031 53 Y CA -0.442 57.197 58.100 -0.768 0.000 1.295 53 Y CB 0.312 37.625 38.460 -1.911 0.000 1.162 53 Y HN 0.215 nan 8.280 nan 0.000 0.523 54 I N 6.427 126.937 120.570 -0.101 0.000 2.498 54 I HA 0.540 4.710 4.170 0.000 0.000 0.290 54 I C -0.990 175.154 176.117 0.044 0.000 1.032 54 I CA -1.207 60.118 61.300 0.042 0.000 1.073 54 I CB 1.247 39.250 38.000 0.005 0.000 1.251 54 I HN 0.504 nan 8.210 nan 0.000 0.426 55 I N 7.840 128.480 120.570 0.117 0.000 2.418 55 I HA 0.659 4.829 4.170 0.000 0.000 0.287 55 I C -0.170 176.017 176.117 0.118 0.000 1.008 55 I CA -0.848 60.534 61.300 0.137 0.000 1.104 55 I CB 1.558 39.702 38.000 0.240 0.000 1.264 55 I HN 0.553 nan 8.210 nan 0.000 0.438 56 V N 4.694 124.669 119.914 0.102 0.000 3.697 56 V HA 0.306 4.426 4.120 0.000 0.000 0.285 56 V C 0.225 176.404 176.094 0.142 0.000 1.041 56 V CA 0.094 62.449 62.300 0.091 0.000 1.045 56 V CB 1.201 33.064 31.823 0.066 0.000 1.227 56 V HN 0.905 nan 8.190 nan 0.000 0.448 57 L N -0.624 120.669 121.223 0.117 0.000 3.358 57 L HA 0.514 4.854 4.340 0.000 0.000 0.169 57 L C 0.800 177.740 176.870 0.117 0.000 1.158 57 L CA 0.549 55.468 54.840 0.130 0.000 0.861 57 L CB -0.940 41.170 42.059 0.085 0.000 1.597 57 L HN 0.753 nan 8.230 nan 0.000 0.580 58 N N 1.409 120.158 118.700 0.082 0.000 3.103 58 N HA 0.308 5.049 4.740 0.000 0.000 0.305 58 N C 0.978 176.529 175.510 0.069 0.000 1.232 58 N CA 0.673 53.765 53.050 0.070 0.000 1.190 58 N CB 0.450 38.970 38.487 0.054 0.000 1.461 58 N HN 0.441 nan 8.380 nan 0.000 0.538 59 A N 0.794 123.659 122.820 0.076 0.000 1.969 59 A HA -0.182 4.138 4.320 0.000 0.000 0.218 59 A C 1.768 179.375 177.584 0.038 0.000 1.169 59 A CA 1.243 53.317 52.037 0.062 0.000 0.635 59 A CB -0.101 18.934 19.000 0.057 0.000 0.810 59 A HN 0.508 nan 8.150 nan 0.000 0.445 60 D N 0.526 120.942 120.400 0.027 0.000 2.144 60 D HA -0.178 4.462 4.640 0.000 0.000 0.199 60 D C 1.010 177.323 176.300 0.021 0.000 0.984 60 D CA 1.442 55.441 54.000 -0.001 0.000 0.834 60 D CB -0.460 40.342 40.800 0.004 0.000 0.955 60 D HN 0.488 nan 8.370 nan 0.000 0.465 61 K N 0.584 121.012 120.400 0.047 0.000 2.570 61 K HA 0.244 4.564 4.320 0.000 0.000 0.210 61 K C -0.046 176.604 176.600 0.083 0.000 1.048 61 K CA -0.321 56.002 56.287 0.060 0.000 1.167 61 K CB 1.561 34.089 32.500 0.046 0.000 0.892 61 K HN 0.005 nan 8.250 nan 0.000 0.480 62 V N 1.241 121.224 119.914 0.114 0.000 2.530 62 V HA 0.413 4.533 4.120 0.000 0.000 0.282 62 V C -0.265 175.927 176.094 0.164 0.000 1.048 62 V CA -0.518 61.861 62.300 0.131 0.000 0.997 62 V CB 0.679 32.590 31.823 0.146 0.000 0.987 62 V HN 0.346 nan 8.190 nan 0.000 0.477 63 A N 5.559 128.433 122.820 0.089 0.000 2.362 63 A HA 0.487 4.807 4.320 0.000 0.000 0.276 63 A C 0.820 178.390 177.584 -0.023 0.000 1.153 63 A CA 0.320 52.386 52.037 0.048 0.000 0.813 63 A CB 1.390 20.404 19.000 0.023 0.000 1.081 63 A HN 1.370 nan 8.150 nan 0.000 0.507 64 V N 2.767 122.602 119.914 -0.131 0.000 2.649 64 V HA 0.029 4.149 4.120 0.000 0.000 0.248 64 V C 0.700 176.692 176.094 -0.171 0.000 1.054 64 V CA 1.993 64.114 62.300 -0.298 0.000 1.073 64 V CB -0.904 30.501 31.823 -0.697 0.000 0.699 64 V HN 1.187 nan 8.190 nan 0.000 0.463 65 T N 1.203 115.692 114.554 -0.110 0.000 2.260 65 T HA 0.123 4.473 4.350 0.000 0.000 0.543 65 T C 0.058 174.715 174.700 -0.073 0.000 0.855 65 T CA 0.865 62.924 62.100 -0.068 0.000 2.888 65 T CB -1.793 67.046 68.868 -0.048 0.000 1.762 65 T HN 1.520 nan 8.240 nan 0.000 0.477 66 G N 1.818 110.581 108.800 -0.062 0.000 2.356 66 G HA2 0.350 4.310 3.960 0.000 0.000 0.288 66 G HA3 0.350 4.310 3.960 0.000 0.000 0.288 66 G C -0.256 174.620 174.900 -0.041 0.000 1.302 66 G CA -0.308 44.761 45.100 -0.051 0.000 0.887 66 G HN 0.395 nan 8.290 nan 0.000 0.521 67 N N 0.432 119.113 118.700 -0.031 0.000 2.362 67 N HA 0.053 4.793 4.740 0.000 0.000 0.211 67 N C 1.463 176.960 175.510 -0.021 0.000 1.170 67 N CA 0.655 53.694 53.050 -0.018 0.000 0.828 67 N CB -0.092 38.389 38.487 -0.010 0.000 1.034 67 N HN 0.640 nan 8.380 nan 0.000 0.475 68 K N -1.312 119.058 120.400 -0.050 0.000 2.358 68 K HA 0.185 4.506 4.320 0.000 0.000 0.200 68 K C 1.491 178.038 176.600 -0.087 0.000 1.030 68 K CA -0.354 55.895 56.287 -0.064 0.000 1.097 68 K CB 0.432 32.872 32.500 -0.099 0.000 0.862 68 K HN -0.194 nan 8.250 nan 0.000 0.534 69 R N 2.138 122.600 120.500 -0.063 0.000 2.200 69 R HA -0.089 4.251 4.340 0.000 0.000 0.234 69 R C 1.001 177.404 176.300 0.171 0.000 1.127 69 R CA 2.208 58.318 56.100 0.017 0.000 0.989 69 R CB -0.352 29.980 30.300 0.054 0.000 0.869 69 R HN 0.434 nan 8.270 nan 0.000 0.459 70 T N -5.315 109.300 114.554 0.103 0.000 3.130 70 T HA 0.238 4.588 4.350 0.000 0.000 0.288 70 T C 0.113 174.863 174.700 0.083 0.000 0.936 70 T CA -0.435 61.732 62.100 0.111 0.000 0.897 70 T CB 0.346 69.258 68.868 0.075 0.000 1.178 70 T HN -0.049 nan 8.240 nan 0.000 0.543 71 D N 0.845 121.282 120.400 0.063 0.000 2.535 71 D HA 0.275 4.915 4.640 0.000 0.000 0.229 71 D C 0.703 177.021 176.300 0.030 0.000 1.238 71 D CA -0.235 53.788 54.000 0.038 0.000 0.824 71 D CB 0.601 41.411 40.800 0.016 0.000 1.045 71 D HN 0.213 nan 8.370 nan 0.000 0.500 72 K N 0.174 120.617 120.400 0.072 0.000 2.462 72 K HA 0.168 4.488 4.320 0.000 0.000 0.257 72 K C 1.508 178.092 176.600 -0.027 0.000 1.062 72 K CA -0.021 56.291 56.287 0.042 0.000 0.923 72 K CB 0.558 33.182 32.500 0.207 0.000 1.210 72 K HN -0.085 nan 8.250 nan 0.000 0.502 73 V N -3.778 116.044 119.914 -0.153 0.000 3.134 73 V HA 0.149 4.269 4.120 0.000 0.000 0.222 73 V C -0.089 175.773 176.094 -0.386 0.000 1.247 73 V CA -0.230 61.858 62.300 -0.354 0.000 1.281 73 V CB -1.030 30.620 31.823 -0.288 0.000 1.169 73 V HN 0.658 nan 8.190 nan 0.000 0.512 74 Y N 0.903 121.097 120.300 -0.176 0.000 2.905 74 Y HA -0.209 4.341 4.550 0.000 0.000 0.159 74 Y C -0.124 175.729 175.900 -0.078 0.000 1.680 74 Y CA 0.446 58.513 58.100 -0.054 0.000 0.983 74 Y CB -2.142 36.322 38.460 0.008 0.000 1.567 74 Y HN 0.467 nan 8.280 nan 0.000 0.337 75 Y N 2.035 122.465 120.300 0.217 0.000 2.488 75 Y HA 0.677 5.227 4.550 0.000 0.000 0.325 75 Y C 0.820 176.890 175.900 0.284 0.000 1.204 75 Y CA -0.576 57.631 58.100 0.179 0.000 1.229 75 Y CB 1.295 39.810 38.460 0.092 0.000 1.274 75 Y HN 0.455 nan 8.280 nan 0.000 0.493 76 H N -0.805 118.445 119.070 0.299 0.000 3.043 76 H HA 0.268 4.824 4.556 0.000 0.000 0.317 76 H C -2.298 173.160 175.328 0.218 0.000 1.321 76 H CA -0.880 55.298 56.048 0.217 0.000 1.243 76 H CB 1.176 31.033 29.762 0.158 0.000 1.924 76 H HN 0.904 nan 8.280 nan 0.000 0.527 77 H N 2.300 121.434 119.070 0.107 0.000 2.906 77 H HA 0.222 4.778 4.556 0.000 0.000 0.324 77 H C 0.958 176.350 175.328 0.106 0.000 0.973 77 H CA 0.198 56.272 56.048 0.043 0.000 1.321 77 H CB 1.621 31.401 29.762 0.030 0.000 1.535 77 H HN 0.868 nan 8.280 nan 0.000 0.518 78 T N 1.521 116.111 114.554 0.060 0.000 2.635 78 T HA -0.060 4.290 4.350 0.000 0.000 0.267 78 T C 1.500 176.360 174.700 0.267 0.000 1.040 78 T CA 1.322 63.542 62.100 0.199 0.000 1.156 78 T CB -0.301 68.668 68.868 0.168 0.000 0.863 78 T HN 1.016 nan 8.240 nan 0.000 0.430 79 G N 0.537 109.515 108.800 0.297 0.000 2.332 79 G HA2 0.183 4.143 3.960 0.000 0.000 0.216 79 G HA3 0.183 4.143 3.960 0.000 0.000 0.216 79 G C -0.358 174.371 174.900 -0.285 0.000 1.041 79 G CA -0.168 44.968 45.100 0.060 0.000 0.836 79 G HN 0.933 nan 8.290 nan 0.000 0.530 80 H N -1.407 117.714 119.070 0.085 0.000 2.960 80 H HA 0.654 5.210 4.556 0.000 0.000 0.323 80 H C 1.707 177.049 175.328 0.024 0.000 1.326 80 H CA -0.464 55.613 56.048 0.048 0.000 1.124 80 H CB 0.182 29.944 29.762 0.000 0.000 1.853 80 H HN 0.103 nan 8.280 nan 0.000 0.536 81 I N -0.171 120.501 120.570 0.171 0.000 4.881 81 I HA -0.430 3.740 4.170 0.000 0.000 0.044 81 I C 2.296 178.425 176.117 0.020 0.000 0.636 81 I CA 2.104 63.454 61.300 0.083 0.000 0.325 81 I CB -1.362 36.667 38.000 0.047 0.000 0.376 81 I HN 0.816 nan 8.210 nan 0.000 0.167 82 G N -0.323 108.450 108.800 -0.044 0.000 2.476 82 G HA2 0.012 3.972 3.960 0.000 0.000 0.218 82 G HA3 0.012 3.972 3.960 0.000 0.000 0.218 82 G C 1.423 176.179 174.900 -0.240 0.000 1.164 82 G CA 2.431 47.476 45.100 -0.091 0.000 0.768 82 G HN 1.333 nan 8.290 nan 0.000 0.560 83 G N 0.528 109.055 108.800 -0.456 0.000 4.674 83 G HA2 -0.421 3.539 3.960 0.000 0.000 0.322 83 G HA3 -0.421 3.539 3.960 0.000 0.000 0.322 83 G C 0.829 175.403 174.900 -0.544 0.000 1.649 83 G CA 0.850 45.300 45.100 -1.084 0.000 1.604 83 G HN 1.148 nan 8.290 nan 0.000 0.855 84 I N 3.378 123.794 120.570 -0.257 0.000 3.051 84 I HA 0.253 4.423 4.170 0.000 0.000 0.290 84 I C 0.656 176.726 176.117 -0.077 0.000 1.166 84 I CA 0.238 61.513 61.300 -0.042 0.000 1.479 84 I CB -0.624 37.394 38.000 0.031 0.000 1.505 84 I HN 0.312 nan 8.210 nan 0.000 0.654 85 K N 6.020 126.301 120.400 -0.198 0.000 2.130 85 K HA 0.384 4.704 4.320 0.000 0.000 0.268 85 K C -0.275 176.272 176.600 -0.089 0.000 0.983 85 K CA -0.676 55.484 56.287 -0.210 0.000 0.893 85 K CB 1.512 33.768 32.500 -0.407 0.000 1.066 85 K HN 0.600 nan 8.250 nan 0.000 0.450 86 Q N 0.409 120.210 119.800 0.002 0.000 2.252 86 Q HA 0.739 5.079 4.340 0.000 0.000 0.256 86 Q C -1.677 174.340 176.000 0.028 0.000 1.020 86 Q CA -0.791 55.022 55.803 0.017 0.000 0.913 86 Q CB 1.847 30.605 28.738 0.033 0.000 1.286 86 Q HN 0.697 nan 8.270 nan 0.000 0.480 87 A N 1.153 123.976 122.820 0.004 0.000 1.985 87 A HA 0.234 4.554 4.320 0.000 0.000 0.278 87 A C -0.863 176.757 177.584 0.060 0.000 0.983 87 A CA -0.505 51.554 52.037 0.037 0.000 0.910 87 A CB 0.411 19.452 19.000 0.067 0.000 0.978 87 A HN 0.496 nan 8.150 nan 0.000 0.336 88 T N 1.270 115.858 114.554 0.056 0.000 2.904 88 T HA 0.462 4.812 4.350 0.000 0.000 0.290 88 T C 1.280 176.070 174.700 0.149 0.000 1.018 88 T CA 0.327 62.500 62.100 0.123 0.000 1.075 88 T CB 0.079 69.002 68.868 0.091 0.000 0.986 88 T HN 1.086 nan 8.240 nan 0.000 0.523 89 F N 2.692 122.714 119.950 0.119 0.000 2.063 89 F HA -0.204 4.323 4.527 0.000 0.000 0.298 89 F C 2.425 178.217 175.800 -0.012 0.000 1.105 89 F CA 2.622 60.653 58.000 0.051 0.000 1.215 89 F CB -0.120 38.962 39.000 0.137 0.000 0.972 89 F HN 0.868 nan 8.300 nan 0.000 0.483 90 E N -0.006 120.294 120.200 0.166 0.000 2.171 90 E HA -0.276 4.074 4.350 0.000 0.000 0.197 90 E C 1.794 178.355 176.600 -0.066 0.000 0.997 90 E CA 1.797 58.227 56.400 0.051 0.000 0.810 90 E CB -0.270 29.496 29.700 0.110 0.000 0.738 90 E HN 0.682 nan 8.360 nan 0.000 0.467 91 E N -0.797 119.366 120.200 -0.061 0.000 2.385 91 E HA 0.004 4.354 4.350 0.000 0.000 0.194 91 E C 1.833 178.345 176.600 -0.147 0.000 1.013 91 E CA 0.081 56.435 56.400 -0.077 0.000 0.866 91 E CB 0.204 29.885 29.700 -0.033 0.000 0.832 91 E HN 0.304 nan 8.360 nan 0.000 0.500 92 M N 0.015 119.467 119.600 -0.247 0.000 2.447 92 M HA 0.001 4.481 4.480 0.000 0.000 0.264 92 M C 1.628 177.684 176.300 -0.406 0.000 1.095 92 M CA 0.775 55.860 55.300 -0.358 0.000 1.125 92 M CB -0.034 32.241 32.600 -0.541 0.000 1.389 92 M HN 0.142 nan 8.290 nan 0.000 0.459 93 I N 0.355 120.654 120.570 -0.451 0.000 2.500 93 I HA -0.041 4.129 4.170 0.000 0.000 0.252 93 I C 1.546 177.550 176.117 -0.189 0.000 1.142 93 I CA 0.470 61.567 61.300 -0.338 0.000 1.451 93 I CB -0.480 37.322 38.000 -0.330 0.000 1.093 93 I HN 0.058 nan 8.210 nan 0.000 0.430 94 A N 2.189 124.914 122.820 -0.159 0.000 3.077 94 A HA 0.514 4.834 4.320 0.000 0.000 0.255 94 A C -0.043 177.489 177.584 -0.087 0.000 1.728 94 A CA -0.114 51.865 52.037 -0.097 0.000 1.383 94 A CB -1.223 17.734 19.000 -0.071 0.000 1.097 94 A HN 0.475 nan 8.150 nan 0.000 0.634 95 R N -1.734 118.712 120.500 -0.091 0.000 7.812 95 R HA -0.037 4.303 4.340 0.000 0.000 0.239 95 R C -0.609 175.633 176.300 -0.097 0.000 0.853 95 R CA -0.363 55.691 56.100 -0.077 0.000 1.884 95 R CB -0.991 29.270 30.300 -0.064 0.000 1.172 95 R HN 0.283 nan 8.270 nan 0.000 0.934 96 R N 2.427 122.882 120.500 -0.074 0.000 2.247 96 R HA -0.141 4.199 4.340 0.000 0.000 0.214 96 R C -1.212 175.025 176.300 -0.106 0.000 0.709 96 R CA 0.750 56.805 56.100 -0.075 0.000 0.482 96 R CB -0.277 29.982 30.300 -0.068 0.000 1.360 96 R HN 0.652 nan 8.270 nan 0.000 0.542 97 P HA -0.159 nan 4.420 nan 0.000 0.225 97 P C 0.473 177.720 177.300 -0.089 0.000 1.148 97 P CA 0.900 63.914 63.100 -0.143 0.000 0.779 97 P CB 0.149 31.780 31.700 -0.116 0.000 0.780 98 E N 0.354 120.525 120.200 -0.050 0.000 2.284 98 E HA -0.195 4.155 4.350 0.000 0.000 0.200 98 E C 1.806 178.399 176.600 -0.012 0.000 1.008 98 E CA 1.011 57.401 56.400 -0.017 0.000 0.829 98 E CB -0.397 29.291 29.700 -0.020 0.000 0.744 98 E HN 0.430 nan 8.360 nan 0.000 0.491 99 R N -0.091 120.379 120.500 -0.051 0.000 2.308 99 R HA 0.089 4.429 4.340 0.000 0.000 0.202 99 R C 2.229 178.505 176.300 -0.038 0.000 0.898 99 R CA -0.057 56.022 56.100 -0.036 0.000 1.046 99 R CB 0.498 30.757 30.300 -0.069 0.000 1.026 99 R HN -0.051 nan 8.270 nan 0.000 0.512 100 V N 1.214 121.077 119.914 -0.085 0.000 2.379 100 V HA -0.196 3.924 4.120 0.000 0.000 0.245 100 V C 2.049 178.223 176.094 0.133 0.000 1.044 100 V CA 1.395 63.699 62.300 0.006 0.000 1.036 100 V CB -0.200 31.650 31.823 0.044 0.000 0.664 100 V HN 0.286 nan 8.190 nan 0.000 0.453 101 I N 0.336 120.960 120.570 0.090 0.000 2.756 101 I HA -0.163 4.007 4.170 0.000 0.000 0.262 101 I C 2.388 178.544 176.117 0.065 0.000 1.225 101 I CA 1.545 62.892 61.300 0.079 0.000 1.472 101 I CB -0.718 37.316 38.000 0.057 0.000 1.094 101 I HN 0.547 nan 8.210 nan 0.000 0.454 102 E N 2.050 122.304 120.200 0.090 0.000 2.102 102 E HA -0.154 4.196 4.350 0.000 0.000 0.190 102 E C 2.196 178.932 176.600 0.227 0.000 0.971 102 E CA 0.758 57.248 56.400 0.151 0.000 0.821 102 E CB 0.072 29.871 29.700 0.165 0.000 0.777 102 E HN 0.503 nan 8.360 nan 0.000 0.460 103 I N -1.308 119.381 120.570 0.198 0.000 3.226 103 I HA 0.287 4.457 4.170 0.000 0.000 0.277 103 I C 2.048 178.289 176.117 0.207 0.000 1.243 103 I CA 0.921 62.357 61.300 0.226 0.000 1.459 103 I CB 0.270 38.412 38.000 0.237 0.000 1.093 103 I HN 0.048 nan 8.210 nan 0.000 0.453 104 A N 0.563 123.498 122.820 0.191 0.000 2.014 104 A HA 0.055 4.375 4.320 0.000 0.000 0.218 104 A C 2.199 179.830 177.584 0.078 0.000 1.163 104 A CA 1.490 53.614 52.037 0.144 0.000 0.652 104 A CB -0.716 18.376 19.000 0.153 0.000 0.808 104 A HN 0.362 nan 8.150 nan 0.000 0.449 105 V N -0.948 118.996 119.914 0.050 0.000 3.483 105 V HA 0.180 4.300 4.120 0.000 0.000 0.301 105 V C 1.603 177.690 176.094 -0.012 0.000 1.389 105 V CA 1.277 63.562 62.300 -0.024 0.000 1.101 105 V CB 0.075 31.828 31.823 -0.117 0.000 0.971 105 V HN 0.534 nan 8.190 nan 0.000 0.434 106 K N 0.191 120.665 120.400 0.123 0.000 2.313 106 K HA 0.301 4.621 4.320 0.000 0.000 0.197 106 K C 1.937 178.619 176.600 0.137 0.000 1.061 106 K CA 1.391 57.816 56.287 0.231 0.000 0.980 106 K CB -0.281 32.474 32.500 0.425 0.000 0.888 106 K HN 0.307 nan 8.250 nan 0.000 0.502 107 G N 1.108 109.971 108.800 0.106 0.000 2.442 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 107 G C 1.450 176.378 174.900 0.046 0.000 1.141 107 G CA 1.145 46.287 45.100 0.070 0.000 0.763 107 G HN 0.275 nan 8.290 nan 0.000 0.554 108 M N -0.199 119.422 119.600 0.035 0.000 2.288 108 M HA 0.238 4.718 4.480 0.000 0.000 0.266 108 M C 0.798 177.102 176.300 0.007 0.000 1.072 108 M CA 0.301 55.607 55.300 0.011 0.000 1.132 108 M CB -0.174 32.422 32.600 -0.007 0.000 1.386 108 M HN 0.002 nan 8.290 nan 0.000 0.432 109 L N 2.075 123.309 121.223 0.019 0.000 2.439 109 L HA 0.161 4.501 4.340 0.000 0.000 0.269 109 L C -1.799 175.093 176.870 0.037 0.000 1.179 109 L CA -1.629 53.224 54.840 0.021 0.000 0.828 109 L CB -0.034 42.051 42.059 0.043 0.000 1.106 109 L HN -0.038 nan 8.230 nan 0.000 0.467 110 P HA 0.332 nan 4.420 nan 0.000 0.332 110 P C -0.764 176.552 177.300 0.028 0.000 1.298 110 P CA -0.413 62.699 63.100 0.018 0.000 0.755 110 P CB 0.811 32.513 31.700 0.002 0.000 1.465 111 K N -2.267 118.144 120.400 0.019 0.000 1.898 111 K HA -0.214 4.106 4.320 0.000 0.000 0.256 111 K C 1.021 177.635 176.600 0.024 0.000 1.652 111 K CA 1.588 57.887 56.287 0.020 0.000 0.589 111 K CB -2.403 30.109 32.500 0.021 0.000 0.785 111 K HN 0.804 nan 8.250 nan 0.000 0.824 112 G N -0.612 108.202 108.800 0.023 0.000 4.105 112 G HA2 0.175 4.135 3.960 0.000 0.000 0.172 112 G HA3 0.175 4.135 3.960 0.000 0.000 0.172 112 G C -1.868 173.042 174.900 0.017 0.000 1.315 112 G CA 0.419 45.530 45.100 0.019 0.000 0.994 112 G HN 0.417 nan 8.290 nan 0.000 0.441 113 P HA 0.094 nan 4.420 nan 0.000 0.210 113 P C 2.060 179.374 177.300 0.024 0.000 1.192 113 P CA 0.589 63.699 63.100 0.017 0.000 0.913 113 P CB -0.106 31.603 31.700 0.016 0.000 0.774 114 L N -0.054 121.184 121.223 0.025 0.000 2.083 114 L HA -0.015 4.325 4.340 0.000 0.000 0.209 114 L C 2.165 179.052 176.870 0.029 0.000 1.083 114 L CA 2.364 57.219 54.840 0.025 0.000 0.752 114 L CB -1.570 40.502 42.059 0.023 0.000 0.899 114 L HN -0.004 nan 8.230 nan 0.000 0.433 115 G N -0.901 107.919 108.800 0.034 0.000 2.442 115 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 115 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 115 G C 1.748 176.702 174.900 0.090 0.000 1.141 115 G CA 0.808 45.938 45.100 0.050 0.000 0.763 115 G HN 0.336 nan 8.290 nan 0.000 0.554 116 R N 0.895 121.439 120.500 0.073 0.000 2.153 116 R HA 0.293 4.633 4.340 0.000 0.000 0.218 116 R C 2.661 179.024 176.300 0.105 0.000 1.072 116 R CA 1.176 57.327 56.100 0.085 0.000 0.990 116 R CB -0.756 29.550 30.300 0.011 0.000 0.889 116 R HN 0.225 nan 8.270 nan 0.000 0.452 117 A N 0.078 122.939 122.820 0.067 0.000 1.969 117 A HA -0.110 4.210 4.320 0.000 0.000 0.218 117 A C 2.068 179.678 177.584 0.043 0.000 1.169 117 A CA 1.481 53.551 52.037 0.054 0.000 0.635 117 A CB -0.391 18.627 19.000 0.031 0.000 0.810 117 A HN 0.339 nan 8.150 nan 0.000 0.445 118 M N -2.280 117.341 119.600 0.036 0.000 2.296 118 M HA -0.012 4.468 4.480 0.000 0.000 0.265 118 M C 1.938 178.241 176.300 0.005 0.000 1.064 118 M CA 1.091 56.379 55.300 -0.019 0.000 1.109 118 M CB -0.274 32.308 32.600 -0.030 0.000 1.396 118 M HN 0.483 nan 8.290 nan 0.000 0.430 119 F N 1.321 121.246 119.950 -0.042 0.000 2.146 119 F HA -0.116 4.411 4.527 0.000 0.000 0.298 119 F C 2.220 178.010 175.800 -0.016 0.000 1.096 119 F CA 1.540 59.525 58.000 -0.025 0.000 1.275 119 F CB -0.228 38.768 39.000 -0.008 0.000 1.008 119 F HN -0.056 nan 8.300 nan 0.000 0.480 120 R N 0.345 121.017 120.500 0.287 0.000 2.294 120 R HA -0.194 4.146 4.340 0.000 0.000 0.250 120 R C 1.571 177.977 176.300 0.178 0.000 1.181 120 R CA 1.461 57.693 56.100 0.220 0.000 1.016 120 R CB -0.399 30.002 30.300 0.169 0.000 0.869 120 R HN 0.292 nan 8.270 nan 0.000 0.476 121 K N 0.282 120.700 120.400 0.030 0.000 2.458 121 K HA 0.042 4.362 4.320 0.000 0.000 0.194 121 K C -0.210 176.350 176.600 -0.068 0.000 1.024 121 K CA 0.132 56.369 56.287 -0.084 0.000 1.108 121 K CB 0.240 32.477 32.500 -0.439 0.000 0.846 121 K HN 0.001 nan 8.250 nan 0.000 0.518 122 L N 1.267 122.466 121.223 -0.040 0.000 2.349 122 L HA 0.342 4.682 4.340 0.000 0.000 0.278 122 L C -1.209 175.676 176.870 0.024 0.000 0.996 122 L CA -0.515 54.279 54.840 -0.076 0.000 0.825 122 L CB 1.183 43.079 42.059 -0.273 0.000 1.243 122 L HN -0.257 nan 8.230 nan 0.000 0.412 123 K N 2.702 123.126 120.400 0.040 0.000 2.281 123 K HA 0.653 4.973 4.320 0.000 0.000 0.242 123 K C -0.062 176.587 176.600 0.082 0.000 0.971 123 K CA -0.338 55.983 56.287 0.056 0.000 0.834 123 K CB 2.203 34.748 32.500 0.075 0.000 1.181 123 K HN 0.327 nan 8.250 nan 0.000 0.435 124 V N 0.688 120.614 119.914 0.020 0.000 3.102 124 V HA 0.242 4.362 4.120 0.000 0.000 0.225 124 V C -0.446 175.767 176.094 0.199 0.000 1.301 124 V CA 0.503 62.854 62.300 0.086 0.000 1.308 124 V CB -0.274 31.575 31.823 0.043 0.000 1.129 124 V HN 0.810 nan 8.190 nan 0.000 0.502 125 Y N 0.576 120.942 120.300 0.109 0.000 2.918 125 Y HA -0.071 4.479 4.550 0.000 0.000 0.464 125 Y C 0.292 176.228 175.900 0.060 0.000 1.212 125 Y CA 1.043 59.199 58.100 0.092 0.000 2.442 125 Y CB -1.637 36.896 38.460 0.121 0.000 1.248 125 Y HN 0.835 nan 8.280 nan 0.000 0.636 126 A N 0.384 123.365 122.820 0.267 0.000 3.200 126 A HA 0.591 4.911 4.320 0.000 0.000 0.274 126 A C 0.052 177.696 177.584 0.100 0.000 1.220 126 A CA 0.594 52.713 52.037 0.137 0.000 0.904 126 A CB 0.234 19.285 19.000 0.085 0.000 1.415 126 A HN 2.420 nan 8.150 nan 0.000 0.630 127 G N 1.662 110.518 108.800 0.094 0.000 2.607 127 G HA2 0.089 4.049 3.960 0.000 0.000 0.613 127 G HA3 0.089 4.049 3.960 0.000 0.000 0.613 127 G C -0.131 174.794 174.900 0.041 0.000 1.099 127 G CA -0.323 44.812 45.100 0.059 0.000 1.280 127 G HN 1.264 nan 8.290 nan 0.000 0.573 128 N N -0.073 118.651 118.700 0.041 0.000 2.705 128 N HA -0.170 4.570 4.740 0.000 0.000 0.255 128 N C -0.034 175.476 175.510 -0.001 0.000 1.008 128 N CA 2.222 55.289 53.050 0.029 0.000 0.742 128 N CB -0.505 37.996 38.487 0.023 0.000 0.906 128 N HN 1.302 nan 8.380 nan 0.000 0.541 129 E N -0.219 119.959 120.200 -0.038 0.000 2.558 129 E HA 0.229 4.579 4.350 0.000 0.000 0.345 129 E C -0.574 175.758 176.600 -0.447 0.000 0.928 129 E CA -0.744 55.562 56.400 -0.156 0.000 0.774 129 E CB 0.319 29.948 29.700 -0.118 0.000 1.462 129 E HN 0.392 nan 8.360 nan 0.000 0.387 130 H N 1.496 120.248 119.070 -0.530 0.000 2.572 130 H HA 0.534 5.090 4.556 0.000 0.000 0.359 130 H C -0.855 174.183 175.328 -0.484 0.000 1.134 130 H CA -1.102 54.453 56.048 -0.821 0.000 1.187 130 H CB 1.371 30.948 29.762 -0.309 0.000 1.597 130 H HN 0.243 nan 8.280 nan 0.000 0.524 131 N N 1.375 119.758 118.700 -0.528 0.000 2.276 131 N HA 0.006 4.746 4.740 0.000 0.000 0.212 131 N C -0.129 175.106 175.510 -0.458 0.000 1.127 131 N CA -0.036 52.752 53.050 -0.437 0.000 0.834 131 N CB 0.052 38.376 38.487 -0.270 0.000 1.014 131 N HN 0.600 nan 8.380 nan 0.000 0.491 132 H N -0.623 118.502 119.070 0.092 0.000 2.472 132 H HA 0.347 4.903 4.556 0.000 0.000 0.287 132 H C 0.828 176.185 175.328 0.047 0.000 1.112 132 H CA -0.293 55.811 56.048 0.092 0.000 1.021 132 H CB 0.405 30.285 29.762 0.197 0.000 1.635 132 H HN 0.131 nan 8.280 nan 0.000 0.559 133 A N 0.801 123.589 122.820 -0.054 0.000 2.235 133 A HA 0.205 4.525 4.320 0.000 0.000 0.208 133 A C 2.179 179.713 177.584 -0.083 0.000 1.172 133 A CA 0.802 52.826 52.037 -0.022 0.000 0.786 133 A CB -0.132 18.720 19.000 -0.246 0.000 0.804 133 A HN 0.384 nan 8.150 nan 0.000 0.479 134 A N -1.333 121.407 122.820 -0.133 0.000 2.251 134 A HA 0.188 4.508 4.320 0.000 0.000 0.209 134 A C 1.447 178.880 177.584 -0.251 0.000 1.187 134 A CA 0.581 52.523 52.037 -0.159 0.000 0.823 134 A CB -0.022 18.892 19.000 -0.143 0.000 0.846 134 A HN 0.363 nan 8.150 nan 0.000 0.486 135 Q N 0.009 119.596 119.800 -0.355 0.000 2.188 135 Q HA 0.145 4.485 4.340 0.000 0.000 0.212 135 Q C -0.382 175.360 176.000 -0.429 0.000 0.846 135 Q CA -0.048 55.335 55.803 -0.699 0.000 0.989 135 Q CB 0.230 28.037 28.738 -1.553 0.000 1.114 135 Q HN 0.508 nan 8.270 nan 0.000 0.488 136 Q N 0.733 120.420 119.800 -0.188 0.000 2.426 136 Q HA -0.183 4.157 4.340 0.000 0.000 0.359 136 Q C -2.091 173.887 176.000 -0.036 0.000 1.381 136 Q CA 0.610 56.364 55.803 -0.081 0.000 1.060 136 Q CB -1.544 27.152 28.738 -0.071 0.000 1.253 136 Q HN 0.369 nan 8.270 nan 0.000 0.363 137 P HA 0.097 nan 4.420 nan 0.000 0.282 137 P C -0.321 176.978 177.300 -0.002 0.000 1.262 137 P CA 0.037 63.157 63.100 0.032 0.000 0.773 137 P CB 0.872 32.587 31.700 0.025 0.000 0.879 138 Q N 2.794 122.565 119.800 -0.049 0.000 2.303 138 Q HA 0.293 4.633 4.340 0.000 0.000 0.257 138 Q C 0.196 176.258 176.000 0.104 0.000 0.941 138 Q CA -0.846 54.962 55.803 0.008 0.000 0.931 138 Q CB 1.181 29.911 28.738 -0.013 0.000 1.215 138 Q HN 0.377 nan 8.270 nan 0.000 0.437 139 V N 2.307 122.275 119.914 0.090 0.000 3.098 139 V HA -0.002 4.118 4.120 0.000 0.000 0.298 139 V C -0.049 176.134 176.094 0.150 0.000 1.200 139 V CA -0.023 62.339 62.300 0.102 0.000 1.321 139 V CB 0.150 32.011 31.823 0.062 0.000 0.947 139 V HN 0.699 nan 8.190 nan 0.000 0.513 140 L N 3.734 125.024 121.223 0.112 0.000 2.596 140 L HA 0.418 4.758 4.340 0.000 0.000 0.265 140 L C -0.883 175.988 176.870 0.002 0.000 0.962 140 L CA -0.404 54.470 54.840 0.057 0.000 0.891 140 L CB 1.733 43.806 42.059 0.022 0.000 1.248 140 L HN 1.101 nan 8.230 nan 0.000 0.410 141 D N 5.801 126.196 120.400 -0.010 0.000 2.383 141 D HA 0.352 4.992 4.640 0.000 0.000 0.252 141 D C 0.733 177.007 176.300 -0.042 0.000 1.166 141 D CA -0.051 53.939 54.000 -0.017 0.000 0.879 141 D CB 1.586 42.379 40.800 -0.012 0.000 1.164 141 D HN 0.476 nan 8.370 nan 0.000 0.462 142 I N 0.000 120.549 120.570 -0.036 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 142 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494