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 1cbj_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 T N -0.385 114.193 114.554 0.039 0.000 2.971 2 T HA 0.408 4.758 4.350 0.000 0.000 0.252 2 T C 0.185 174.927 174.700 0.070 0.000 1.022 2 T CA 1.025 63.154 62.100 0.049 0.000 0.980 2 T CB -0.174 68.718 68.868 0.040 0.000 1.044 2 T HN 0.398 nan 8.240 nan 0.000 0.501 3 K N 0.738 121.183 120.400 0.076 0.000 2.464 3 K HA 0.786 5.106 4.320 0.000 0.000 0.253 3 K C -1.417 175.263 176.600 0.133 0.000 0.933 3 K CA -0.803 55.553 56.287 0.115 0.000 0.801 3 K CB 2.405 34.964 32.500 0.097 0.000 1.271 3 K HN 0.169 nan 8.250 nan 0.000 0.430 4 A N 1.311 124.263 122.820 0.221 0.000 2.566 4 A HA 0.868 5.188 4.320 0.000 0.000 0.292 4 A C -1.679 176.132 177.584 0.377 0.000 1.112 4 A CA -0.746 51.419 52.037 0.213 0.000 0.707 4 A CB 2.020 21.058 19.000 0.063 0.000 1.302 4 A HN 0.409 nan 8.150 nan 0.000 0.409 5 V N -0.804 119.277 119.914 0.277 0.000 3.087 5 V HA 0.700 4.820 4.120 0.000 0.000 0.306 5 V C -1.449 174.751 176.094 0.177 0.000 1.187 5 V CA -0.317 62.108 62.300 0.208 0.000 0.999 5 V CB 1.806 33.693 31.823 0.107 0.000 1.049 5 V HN 1.672 nan 8.190 nan 0.000 0.431 6 C N 5.040 124.416 119.300 0.127 0.000 2.608 6 C HA 0.784 5.244 4.460 0.000 0.000 0.325 6 C C -0.908 174.093 174.990 0.018 0.000 1.147 6 C CA -0.321 58.762 59.018 0.108 0.000 1.359 6 C CB 1.019 28.902 27.740 0.238 0.000 1.912 6 C HN 0.819 nan 8.230 nan 0.000 0.466 7 V N 7.311 127.230 119.914 0.008 0.000 2.350 7 V HA 0.388 4.508 4.120 0.000 0.000 0.276 7 V C 0.039 176.134 176.094 0.002 0.000 1.028 7 V CA -0.250 62.044 62.300 -0.009 0.000 0.860 7 V CB 1.269 33.086 31.823 -0.010 0.000 0.990 7 V HN 0.736 nan 8.190 nan 0.000 0.453 8 L N 5.995 127.220 121.223 0.003 0.000 2.305 8 L HA 0.576 4.916 4.340 0.000 0.000 0.281 8 L C 0.153 177.017 176.870 -0.010 0.000 1.085 8 L CA -0.106 54.737 54.840 0.005 0.000 0.813 8 L CB 0.761 42.832 42.059 0.020 0.000 1.157 8 L HN 0.587 nan 8.230 nan 0.000 0.436 9 K N 1.391 121.782 120.400 -0.014 0.000 2.509 9 K HA 0.837 5.157 4.320 0.000 0.000 0.266 9 K C -0.397 176.189 176.600 -0.023 0.000 0.987 9 K CA -0.768 55.509 56.287 -0.018 0.000 0.868 9 K CB 2.656 35.148 32.500 -0.014 0.000 1.421 9 K HN 0.709 nan 8.250 nan 0.000 0.444 10 G N -0.261 108.526 108.800 -0.022 0.000 2.753 10 G HA2 0.142 4.102 3.960 0.000 0.000 0.303 10 G HA3 0.142 4.102 3.960 0.000 0.000 0.303 10 G C -0.879 174.011 174.900 -0.016 0.000 1.242 10 G CA -0.388 44.699 45.100 -0.023 0.000 0.810 10 G HN 0.498 nan 8.290 nan 0.000 0.515 11 D N -0.178 120.214 120.400 -0.014 0.000 2.350 11 D HA 0.205 4.845 4.640 0.000 0.000 0.213 11 D C 1.409 177.704 176.300 -0.008 0.000 1.031 11 D CA 0.867 54.862 54.000 -0.009 0.000 0.861 11 D CB 0.785 41.582 40.800 -0.005 0.000 0.926 11 D HN 0.445 nan 8.370 nan 0.000 0.520 12 G N 1.050 109.844 108.800 -0.010 0.000 2.736 12 G HA2 0.316 4.276 3.960 0.000 0.000 0.229 12 G HA3 0.316 4.276 3.960 0.000 0.000 0.229 12 G C -1.564 173.327 174.900 -0.014 0.000 1.380 12 G CA -0.507 44.587 45.100 -0.010 0.000 1.040 12 G HN -0.093 nan 8.290 nan 0.000 0.568 13 P HA 0.141 nan 4.420 nan 0.000 0.245 13 P C 0.200 177.482 177.300 -0.031 0.000 1.206 13 P CA 0.004 63.092 63.100 -0.020 0.000 0.781 13 P CB 0.305 31.994 31.700 -0.018 0.000 0.994 14 V N 1.274 121.165 119.914 -0.039 0.000 2.521 14 V HA 0.114 4.234 4.120 0.000 0.000 0.286 14 V C 0.433 176.501 176.094 -0.044 0.000 1.034 14 V CA 0.499 62.766 62.300 -0.055 0.000 1.045 14 V CB 0.309 32.088 31.823 -0.074 0.000 0.974 14 V HN 0.162 nan 8.190 nan 0.000 0.480 15 Q N 1.845 121.618 119.800 -0.045 0.000 2.501 15 Q HA 0.791 5.131 4.340 0.000 0.000 0.288 15 Q C -0.308 175.669 176.000 -0.038 0.000 1.051 15 Q CA -0.491 55.291 55.803 -0.034 0.000 0.788 15 Q CB 2.866 31.587 28.738 -0.028 0.000 1.469 15 Q HN 0.970 nan 8.270 nan 0.000 0.416 16 G N -0.022 108.759 108.800 -0.031 0.000 2.387 16 G HA2 0.475 4.436 3.960 0.000 0.000 0.294 16 G HA3 0.475 4.436 3.960 0.000 0.000 0.294 16 G C -1.591 173.284 174.900 -0.041 0.000 1.509 16 G CA -0.450 44.627 45.100 -0.038 0.000 0.806 16 G HN 0.326 nan 8.290 nan 0.000 0.546 17 T N 1.337 115.851 114.554 -0.067 0.000 2.841 17 T HA 0.594 4.944 4.350 0.000 0.000 0.285 17 T C -0.462 174.114 174.700 -0.205 0.000 0.991 17 T CA -0.429 61.592 62.100 -0.132 0.000 0.966 17 T CB 1.119 69.903 68.868 -0.140 0.000 0.962 17 T HN 0.431 nan 8.240 nan 0.000 0.438 18 I N 3.673 124.097 120.570 -0.242 0.000 2.433 18 I HA 0.397 4.567 4.170 0.000 0.000 0.292 18 I C 0.013 175.833 176.117 -0.495 0.000 1.001 18 I CA -0.786 60.337 61.300 -0.294 0.000 1.119 18 I CB 1.595 39.509 38.000 -0.144 0.000 1.289 18 I HN 0.612 nan 8.210 nan 0.000 0.438 19 H N 5.627 124.514 119.070 -0.306 0.000 2.529 19 H HA 0.559 5.115 4.556 0.000 0.000 0.348 19 H C -1.234 173.838 175.328 -0.426 0.000 1.152 19 H CA -0.321 55.604 56.048 -0.205 0.000 1.202 19 H CB 2.138 31.852 29.762 -0.081 0.000 1.562 19 H HN 0.274 nan 8.280 nan 0.000 0.515 20 F N 0.607 120.654 119.950 0.161 0.000 2.529 20 F HA 0.292 4.819 4.527 0.000 0.000 0.320 20 F C 0.289 176.142 175.800 0.088 0.000 1.118 20 F CA -0.692 57.371 58.000 0.106 0.000 0.915 20 F CB 2.240 41.285 39.000 0.073 0.000 1.161 20 F HN 0.449 nan 8.300 nan 0.000 0.445 21 E N 1.708 122.039 120.200 0.218 0.000 2.275 21 E HA 0.724 5.075 4.350 0.000 0.000 0.270 21 E C -1.480 175.189 176.600 0.115 0.000 0.882 21 E CA -0.968 55.516 56.400 0.139 0.000 0.758 21 E CB 1.799 31.549 29.700 0.083 0.000 1.195 21 E HN 0.764 nan 8.360 nan 0.000 0.419 22 A N 4.824 127.701 122.820 0.094 0.000 2.347 22 A HA 0.363 4.683 4.320 0.000 0.000 0.287 22 A C -0.665 176.951 177.584 0.054 0.000 1.199 22 A CA -0.336 51.745 52.037 0.073 0.000 0.851 22 A CB 0.274 19.311 19.000 0.063 0.000 1.118 22 A HN 0.335 nan 8.150 nan 0.000 0.525 23 K N 2.470 122.899 120.400 0.048 0.000 2.483 23 K HA 0.580 4.900 4.320 0.000 0.000 0.256 23 K C 0.903 177.520 176.600 0.028 0.000 0.961 23 K CA 0.425 56.733 56.287 0.034 0.000 0.873 23 K CB 1.008 33.525 32.500 0.030 0.000 1.107 23 K HN 1.404 nan 8.250 nan 0.000 0.432 24 G N 3.643 112.457 108.800 0.024 0.000 2.561 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.289 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.289 24 G C 0.043 174.956 174.900 0.021 0.000 1.169 24 G CA 0.305 45.417 45.100 0.019 0.000 0.980 24 G HN 0.568 nan 8.290 nan 0.000 0.550 25 D N 1.080 121.490 120.400 0.018 0.000 2.368 25 D HA 0.355 4.995 4.640 0.000 0.000 0.218 25 D C 0.882 177.193 176.300 0.017 0.000 1.112 25 D CA 1.150 55.160 54.000 0.016 0.000 0.834 25 D CB 0.808 41.613 40.800 0.009 0.000 0.953 25 D HN 0.419 nan 8.370 nan 0.000 0.505 26 T N -0.565 114.004 114.554 0.025 0.000 2.858 26 T HA 0.512 4.862 4.350 0.000 0.000 0.285 26 T C -1.138 173.594 174.700 0.053 0.000 1.052 26 T CA -0.552 61.567 62.100 0.031 0.000 1.009 26 T CB 1.939 70.822 68.868 0.025 0.000 1.241 26 T HN -0.319 nan 8.240 nan 0.000 0.542 27 V N 2.251 122.207 119.914 0.069 0.000 2.487 27 V HA 0.576 4.697 4.120 0.000 0.000 0.298 27 V C -0.424 175.737 176.094 0.112 0.000 1.028 27 V CA -0.712 61.654 62.300 0.109 0.000 0.860 27 V CB 1.653 33.565 31.823 0.148 0.000 0.991 27 V HN 0.696 nan 8.190 nan 0.000 0.427 28 V N 5.554 125.532 119.914 0.107 0.000 2.398 28 V HA 0.472 4.592 4.120 0.000 0.000 0.286 28 V C -0.186 175.950 176.094 0.070 0.000 1.026 28 V CA -0.498 61.847 62.300 0.076 0.000 0.868 28 V CB 1.908 33.761 31.823 0.049 0.000 0.982 28 V HN 0.626 nan 8.190 nan 0.000 0.443 29 V N 4.872 124.806 119.914 0.033 0.000 2.384 29 V HA 0.696 4.816 4.120 0.000 0.000 0.287 29 V C 0.252 176.299 176.094 -0.079 0.000 1.020 29 V CA -0.274 61.976 62.300 -0.083 0.000 0.850 29 V CB 1.685 33.503 31.823 -0.008 0.000 0.987 29 V HN 1.053 nan 8.190 nan 0.000 0.436 30 T N 1.114 115.600 114.554 -0.113 0.000 2.887 30 T HA 1.003 5.353 4.350 0.000 0.000 0.292 30 T C -0.024 174.650 174.700 -0.045 0.000 1.087 30 T CA -0.153 61.916 62.100 -0.051 0.000 1.009 30 T CB 2.289 71.151 68.868 -0.010 0.000 1.203 30 T HN 1.593 nan 8.240 nan 0.000 0.518 31 G N 0.314 109.101 108.800 -0.022 0.000 2.320 31 G HA2 0.472 4.432 3.960 0.000 0.000 0.274 31 G HA3 0.472 4.432 3.960 0.000 0.000 0.274 31 G C -0.928 173.938 174.900 -0.057 0.000 1.324 31 G CA -0.140 44.954 45.100 -0.010 0.000 0.957 31 G HN 2.017 nan 8.290 nan 0.000 0.481 32 S N -1.350 114.311 115.700 -0.066 0.000 2.550 32 S HA 0.797 5.268 4.470 0.000 0.000 0.270 32 S C -1.127 173.420 174.600 -0.089 0.000 1.145 32 S CA -0.785 57.367 58.200 -0.081 0.000 0.852 32 S CB 1.973 65.142 63.200 -0.051 0.000 1.119 32 S HN 1.124 nan 8.310 nan 0.000 0.465 33 I N 2.193 122.697 120.570 -0.109 0.000 2.498 33 I HA 0.566 4.736 4.170 0.000 0.000 0.290 33 I C 0.140 176.200 176.117 -0.095 0.000 1.032 33 I CA -0.452 60.784 61.300 -0.106 0.000 1.073 33 I CB 2.514 40.426 38.000 -0.146 0.000 1.251 33 I HN 0.964 nan 8.210 nan 0.000 0.426 34 T N 0.576 115.084 114.554 -0.076 0.000 2.927 34 T HA 0.702 5.053 4.350 0.000 0.000 0.286 34 T C 0.820 175.477 174.700 -0.072 0.000 1.040 34 T CA -0.120 61.940 62.100 -0.067 0.000 1.010 34 T CB 1.738 70.579 68.868 -0.045 0.000 1.177 34 T HN 1.075 nan 8.240 nan 0.000 0.546 35 G N 0.023 108.788 108.800 -0.059 0.000 2.159 35 G HA2 -0.189 3.772 3.960 0.000 0.000 0.256 35 G HA3 -0.189 3.772 3.960 0.000 0.000 0.256 35 G C -0.074 174.781 174.900 -0.075 0.000 0.977 35 G CA 0.274 45.342 45.100 -0.054 0.000 0.652 35 G HN 0.850 nan 8.290 nan 0.000 0.531 36 L N 1.312 122.467 121.223 -0.113 0.000 2.421 36 L HA 0.585 4.926 4.340 0.000 0.000 0.263 36 L C 1.541 178.387 176.870 -0.040 0.000 1.122 36 L CA -0.267 54.465 54.840 -0.181 0.000 0.804 36 L CB 0.989 42.821 42.059 -0.378 0.000 1.150 36 L HN 0.339 nan 8.230 nan 0.000 0.457 37 T N -1.953 112.639 114.554 0.064 0.000 2.899 37 T HA 0.124 4.474 4.350 0.000 0.000 0.295 37 T C -0.007 174.818 174.700 0.209 0.000 1.033 37 T CA -0.809 61.378 62.100 0.144 0.000 1.084 37 T CB 1.091 70.060 68.868 0.169 0.000 0.979 37 T HN 0.643 nan 8.240 nan 0.000 0.532 38 E N 0.747 121.014 120.200 0.112 0.000 2.442 38 E HA 0.396 4.746 4.350 0.000 0.000 0.262 38 E C 0.709 177.359 176.600 0.082 0.000 1.004 38 E CA 0.658 57.111 56.400 0.088 0.000 0.928 38 E CB -0.411 29.314 29.700 0.042 0.000 0.937 38 E HN 1.166 nan 8.360 nan 0.000 0.446 39 G N 3.523 112.361 108.800 0.063 0.000 2.409 39 G HA2 -0.149 3.811 3.960 0.000 0.000 0.421 39 G HA3 -0.149 3.811 3.960 0.000 0.000 0.421 39 G C -1.330 173.551 174.900 -0.031 0.000 1.259 39 G CA -0.383 44.711 45.100 -0.009 0.000 1.011 39 G HN 0.618 nan 8.290 nan 0.000 0.497 40 D N 0.669 120.995 120.400 -0.123 0.000 2.255 40 D HA 0.644 5.284 4.640 0.000 0.000 0.249 40 D C -0.063 176.045 176.300 -0.320 0.000 1.078 40 D CA 0.470 54.408 54.000 -0.104 0.000 0.896 40 D CB 0.948 41.718 40.800 -0.049 0.000 1.194 40 D HN 0.480 nan 8.370 nan 0.000 0.429 41 H N -0.796 118.293 119.070 0.033 0.000 2.782 41 H HA 0.491 5.047 4.556 0.001 0.000 0.347 41 H C 0.478 175.858 175.328 0.087 0.000 1.038 41 H CA -0.791 55.294 56.048 0.062 0.000 1.255 41 H CB 1.669 31.459 29.762 0.046 0.000 1.623 41 H HN 0.399 nan 8.280 nan 0.000 0.525 42 G N 1.579 110.495 108.800 0.193 0.000 2.432 42 G HA2 0.237 4.197 3.960 0.000 0.000 0.239 42 G HA3 0.237 4.197 3.960 0.000 0.000 0.239 42 G C -1.020 173.916 174.900 0.059 0.000 1.291 42 G CA 0.142 45.287 45.100 0.075 0.000 0.863 42 G HN 0.434 nan 8.290 nan 0.000 0.560 43 F N 2.448 122.188 119.950 -0.350 0.000 2.745 43 F HA 0.477 5.004 4.527 -0.000 0.000 0.343 43 F C -0.447 175.278 175.800 -0.124 0.000 1.196 43 F CA -1.009 56.885 58.000 -0.177 0.000 1.021 43 F CB 1.021 40.008 39.000 -0.021 0.000 1.297 43 F HN 0.625 nan 8.300 nan 0.000 0.486 44 H N 2.964 121.992 119.070 -0.071 0.000 2.895 44 H HA 0.657 5.213 4.556 0.000 0.000 0.373 44 H C -1.187 174.088 175.328 -0.087 0.000 1.174 44 H CA -1.514 54.457 56.048 -0.127 0.000 1.144 44 H CB 2.235 31.890 29.762 -0.179 0.000 1.793 44 H HN 0.214 nan 8.280 nan 0.000 0.551 45 V N 2.952 122.889 119.914 0.039 0.000 2.406 45 V HA 0.083 4.203 4.120 0.000 0.000 0.272 45 V C 0.243 176.411 176.094 0.123 0.000 1.043 45 V CA -0.318 62.022 62.300 0.066 0.000 0.915 45 V CB 0.032 31.889 31.823 0.056 0.000 0.988 45 V HN 0.721 nan 8.190 nan 0.000 0.466 46 H N 2.984 122.073 119.070 0.033 0.000 2.488 46 H HA 0.198 4.754 4.556 0.000 0.000 0.347 46 H C 0.696 175.972 175.328 -0.087 0.000 1.174 46 H CA -0.426 55.659 56.048 0.061 0.000 1.307 46 H CB 2.159 31.986 29.762 0.107 0.000 1.517 46 H HN 0.656 nan 8.280 nan 0.000 0.554 47 Q N 1.721 121.452 119.800 -0.116 0.000 2.050 47 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 47 Q C -0.423 175.228 176.000 -0.581 0.000 0.980 47 Q CA 1.415 56.942 55.803 -0.460 0.000 0.840 47 Q CB 0.267 28.498 28.738 -0.845 0.000 0.898 47 Q HN 0.332 nan 8.270 nan 0.000 0.424 48 F N -1.223 118.737 119.950 0.015 0.000 2.425 48 F HA 0.439 4.966 4.527 0.000 0.000 0.331 48 F C 0.947 176.728 175.800 -0.032 0.000 1.085 48 F CA -0.917 57.070 58.000 -0.022 0.000 1.028 48 F CB 1.399 40.399 39.000 -0.001 0.000 1.177 48 F HN -0.088 nan 8.300 nan 0.000 0.487 49 G N 0.885 109.770 108.800 0.142 0.000 3.709 49 G HA2 0.089 4.050 3.960 0.000 0.000 0.272 49 G HA3 0.089 4.050 3.960 0.000 0.000 0.272 49 G C -0.799 174.135 174.900 0.058 0.000 1.259 49 G CA -0.116 45.015 45.100 0.052 0.000 1.512 49 G HN 0.492 nan 8.290 nan 0.000 0.625 50 D N 0.423 120.878 120.400 0.090 0.000 2.414 50 D HA 0.197 4.837 4.640 0.000 0.000 0.232 50 D C -0.100 176.219 176.300 0.032 0.000 1.070 50 D CA -0.624 53.403 54.000 0.045 0.000 0.839 50 D CB 0.926 41.744 40.800 0.030 0.000 1.079 50 D HN -0.030 nan 8.370 nan 0.000 0.521 51 N N 1.954 120.660 118.700 0.011 0.000 2.389 51 N HA 0.020 4.761 4.740 0.000 0.000 0.260 51 N C 1.246 176.755 175.510 -0.002 0.000 1.191 51 N CA 0.025 53.077 53.050 0.004 0.000 0.885 51 N CB 0.832 39.318 38.487 -0.002 0.000 1.162 51 N HN 0.470 nan 8.380 nan 0.000 0.512 52 T N -2.284 112.267 114.554 -0.005 0.000 2.915 52 T HA -0.070 4.280 4.350 0.000 0.000 0.269 52 T C 0.932 175.628 174.700 -0.007 0.000 1.071 52 T CA 1.045 63.139 62.100 -0.010 0.000 1.132 52 T CB -0.004 68.854 68.868 -0.018 0.000 0.878 52 T HN 0.155 nan 8.240 nan 0.000 0.479 53 Q N 1.289 121.087 119.800 -0.004 0.000 2.354 53 Q HA 0.498 4.838 4.340 0.000 0.000 0.372 53 Q C 1.016 177.016 176.000 -0.000 0.000 0.923 53 Q CA -0.276 55.526 55.803 -0.001 0.000 1.123 53 Q CB 0.744 29.483 28.738 0.002 0.000 1.298 53 Q HN 0.637 nan 8.270 nan 0.000 0.419 54 G N 0.400 109.197 108.800 -0.004 0.000 2.566 54 G HA2 -0.372 3.588 3.960 0.000 0.000 0.280 54 G HA3 -0.372 3.588 3.960 0.000 0.000 0.280 54 G C 0.760 175.652 174.900 -0.014 0.000 1.225 54 G CA 0.076 45.170 45.100 -0.010 0.000 0.966 54 G HN 0.500 nan 8.290 nan 0.000 0.560 55 c N 0.509 119.093 118.600 -0.028 0.000 2.500 55 c HA 0.238 4.809 4.570 0.000 0.000 0.273 55 c C 3.042 177.113 174.090 -0.032 0.000 1.428 55 c CA 1.504 57.802 56.329 -0.051 0.000 1.766 55 c CB -1.417 41.035 42.510 -0.097 0.000 1.817 55 c HN 0.805 nan 8.230 nan 0.000 0.543 56 T N 1.725 116.278 114.554 -0.001 0.000 2.788 56 T HA -0.132 4.218 4.350 0.000 0.000 0.268 56 T C 1.889 176.624 174.700 0.058 0.000 1.044 56 T CA 2.005 64.123 62.100 0.029 0.000 1.139 56 T CB -0.282 68.602 68.868 0.026 0.000 0.867 56 T HN 0.759 nan 8.240 nan 0.000 0.454 57 S N 1.231 116.960 115.700 0.048 0.000 2.607 57 S HA 0.300 4.770 4.470 0.000 0.000 0.224 57 S C 2.053 176.740 174.600 0.146 0.000 0.969 57 S CA 0.372 58.614 58.200 0.070 0.000 0.927 57 S CB -0.278 62.937 63.200 0.025 0.000 0.772 57 S HN 0.467 nan 8.310 nan 0.000 0.533 58 A N 1.403 124.306 122.820 0.139 0.000 2.168 58 A HA 0.504 4.824 4.320 0.000 0.000 0.215 58 A C 1.551 179.330 177.584 0.326 0.000 1.152 58 A CA 0.610 52.768 52.037 0.201 0.000 0.716 58 A CB -1.199 17.843 19.000 0.071 0.000 0.794 58 A HN 1.408 nan 8.150 nan 0.000 0.465 59 G N -0.952 108.047 108.800 0.332 0.000 2.681 59 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 59 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 59 G C -2.552 172.520 174.900 0.286 0.000 1.353 59 G CA -0.260 45.044 45.100 0.339 0.000 0.872 59 G HN 0.463 nan 8.290 nan 0.000 0.557 60 P HA 0.295 nan 4.420 nan 0.000 0.302 60 P C -0.086 177.102 177.300 -0.186 0.000 1.307 60 P CA -0.463 62.602 63.100 -0.058 0.000 0.754 60 P CB 0.356 31.974 31.700 -0.136 0.000 1.298 61 H N -1.359 117.422 119.070 -0.482 0.000 2.815 61 H HA 0.062 4.618 4.556 0.000 0.000 0.350 61 H C 0.032 175.175 175.328 -0.309 0.000 1.080 61 H CA -0.659 55.082 56.048 -0.512 0.000 1.433 61 H CB -0.011 29.453 29.762 -0.496 0.000 1.432 61 H HN 0.263 nan 8.280 nan 0.000 0.592 62 F N 3.374 123.209 119.950 -0.191 0.000 2.571 62 F HA -0.005 4.522 4.527 0.000 0.000 0.384 62 F C 0.118 175.839 175.800 -0.131 0.000 1.058 62 F CA -0.430 57.465 58.000 -0.176 0.000 1.200 62 F CB -0.070 38.857 39.000 -0.122 0.000 1.077 62 F HN 0.501 nan 8.300 nan 0.000 0.558 63 N N 7.896 126.369 118.700 -0.379 0.000 2.700 63 N HA 0.290 5.030 4.740 0.000 0.000 0.242 63 N C -2.216 173.109 175.510 -0.308 0.000 1.541 63 N CA -1.339 51.502 53.050 -0.348 0.000 0.764 63 N CB 0.661 38.967 38.487 -0.302 0.000 1.319 63 N HN 0.263 nan 8.380 nan 0.000 0.518 64 P HA -0.024 nan 4.420 nan 0.000 0.223 64 P C 0.784 177.996 177.300 -0.148 0.000 1.151 64 P CA 0.683 63.609 63.100 -0.291 0.000 0.787 64 P CB 0.652 32.100 31.700 -0.421 0.000 0.788 65 L N -0.820 120.342 121.223 -0.101 0.000 2.628 65 L HA 0.168 4.508 4.340 0.000 0.000 0.229 65 L C 0.411 177.271 176.870 -0.017 0.000 1.137 65 L CA -0.078 54.746 54.840 -0.027 0.000 0.909 65 L CB -0.523 41.546 42.059 0.016 0.000 1.137 65 L HN -0.177 nan 8.230 nan 0.000 0.470 66 S N 0.599 116.283 115.700 -0.025 0.000 3.631 66 S HA -0.177 4.293 4.470 0.000 0.000 0.366 66 S C 0.285 174.905 174.600 0.034 0.000 0.993 66 S CA 0.934 59.135 58.200 0.001 0.000 1.167 66 S CB -1.249 61.947 63.200 -0.006 0.000 0.909 66 S HN 0.454 nan 8.310 nan 0.000 0.478 67 K N 0.422 120.866 120.400 0.073 0.000 2.210 67 K HA 0.485 4.805 4.320 0.000 0.000 0.236 67 K C 0.379 177.036 176.600 0.095 0.000 1.016 67 K CA -0.957 55.363 56.287 0.055 0.000 0.913 67 K CB 1.005 33.512 32.500 0.011 0.000 1.141 67 K HN 0.102 nan 8.250 nan 0.000 0.462 68 K N 0.700 121.086 120.400 -0.023 0.000 2.090 68 K HA 0.109 4.429 4.320 0.000 0.000 0.250 68 K C -0.198 176.139 176.600 -0.438 0.000 1.004 68 K CA -0.500 55.742 56.287 -0.075 0.000 0.919 68 K CB 0.488 32.959 32.500 -0.050 0.000 1.045 68 K HN 0.461 nan 8.250 nan 0.000 0.471 69 H N -0.697 117.985 119.070 -0.647 0.000 2.897 69 H HA 0.250 4.806 4.556 -0.000 0.000 0.347 69 H C 0.052 175.170 175.328 -0.351 0.000 1.068 69 H CA 1.219 56.805 56.048 -0.770 0.000 1.426 69 H CB 0.577 30.160 29.762 -0.298 0.000 1.410 69 H HN 0.663 nan 8.280 nan 0.000 0.597 70 G N 1.603 109.889 108.800 -0.857 0.000 2.782 70 G HA2 0.492 4.452 3.960 0.000 0.000 0.304 70 G HA3 0.492 4.452 3.960 0.000 0.000 0.304 70 G C -0.488 174.147 174.900 -0.441 0.000 1.315 70 G CA -0.495 44.327 45.100 -0.464 0.000 0.791 70 G HN 0.888 nan 8.290 nan 0.000 0.519 71 G N -0.839 107.842 108.800 -0.199 0.000 2.502 71 G HA2 0.573 4.533 3.960 0.000 0.000 0.305 71 G HA3 0.573 4.533 3.960 0.000 0.000 0.305 71 G C -1.043 173.806 174.900 -0.085 0.000 1.190 71 G CA -0.976 44.062 45.100 -0.103 0.000 0.933 71 G HN 0.335 nan 8.290 nan 0.000 0.503 72 P HA -0.060 nan 4.420 nan 0.000 0.220 72 P C 1.035 178.321 177.300 -0.024 0.000 1.148 72 P CA 1.172 64.263 63.100 -0.015 0.000 0.803 72 P CB 0.318 32.035 31.700 0.029 0.000 0.782 73 K N -0.831 119.555 120.400 -0.024 0.000 2.444 73 K HA 0.065 4.385 4.320 0.000 0.000 0.193 73 K C 0.302 176.880 176.600 -0.037 0.000 1.024 73 K CA -0.004 56.269 56.287 -0.024 0.000 1.077 73 K CB -0.005 32.487 32.500 -0.014 0.000 0.833 73 K HN 0.192 nan 8.250 nan 0.000 0.517 74 D N 1.318 121.687 120.400 -0.053 0.000 2.313 74 D HA 0.022 4.662 4.640 0.000 0.000 0.247 74 D C 0.824 177.085 176.300 -0.065 0.000 1.094 74 D CA 0.062 54.025 54.000 -0.061 0.000 0.925 74 D CB 1.253 42.002 40.800 -0.085 0.000 1.188 74 D HN 0.039 nan 8.370 nan 0.000 0.430 75 E N 0.316 120.483 120.200 -0.055 0.000 2.106 75 E HA -0.164 4.186 4.350 0.000 0.000 0.192 75 E C 0.219 176.781 176.600 -0.063 0.000 0.984 75 E CA 0.786 57.154 56.400 -0.053 0.000 0.806 75 E CB 0.210 29.886 29.700 -0.041 0.000 0.750 75 E HN 0.277 nan 8.360 nan 0.000 0.458 76 E N 1.194 121.350 120.200 -0.074 0.000 1.993 76 E HA 0.101 4.451 4.350 0.000 0.000 0.271 76 E C -0.807 175.705 176.600 -0.147 0.000 1.008 76 E CA -0.277 56.069 56.400 -0.090 0.000 0.814 76 E CB 0.092 29.745 29.700 -0.077 0.000 1.098 76 E HN 0.112 nan 8.360 nan 0.000 0.407 77 R N 1.842 122.247 120.500 -0.158 0.000 2.716 77 R HA 0.452 4.792 4.340 0.000 0.000 0.271 77 R C -0.842 175.364 176.300 -0.157 0.000 1.028 77 R CA -0.946 55.005 56.100 -0.248 0.000 0.883 77 R CB 0.734 30.911 30.300 -0.205 0.000 1.250 77 R HN 0.347 nan 8.270 nan 0.000 0.465 78 H N -0.306 118.697 119.070 -0.112 0.000 2.615 78 H HA 0.120 4.676 4.556 0.000 0.000 0.363 78 H C 1.058 176.318 175.328 -0.113 0.000 1.148 78 H CA -0.696 55.298 56.048 -0.090 0.000 1.401 78 H CB 1.727 31.480 29.762 -0.015 0.000 1.461 78 H HN 0.264 nan 8.280 nan 0.000 0.588 79 V N 2.209 122.108 119.914 -0.025 0.000 2.490 79 V HA -0.195 3.925 4.120 0.000 0.000 0.250 79 V C 2.261 178.378 176.094 0.038 0.000 1.061 79 V CA 2.291 64.558 62.300 -0.055 0.000 1.064 79 V CB -0.678 31.018 31.823 -0.211 0.000 0.670 79 V HN 1.064 nan 8.190 nan 0.000 0.461 80 G N -0.713 108.125 108.800 0.063 0.000 2.848 80 G HA2 -0.087 3.873 3.960 0.000 0.000 0.208 80 G HA3 -0.087 3.873 3.960 0.000 0.000 0.208 80 G C 0.219 175.115 174.900 -0.007 0.000 1.152 80 G CA -0.043 45.099 45.100 0.071 0.000 0.789 80 G HN 0.453 nan 8.290 nan 0.000 0.531 81 D N 0.794 121.193 120.400 -0.002 0.000 2.402 81 D HA 0.202 4.842 4.640 0.000 0.000 0.235 81 D C 1.059 177.402 176.300 0.072 0.000 1.226 81 D CA 0.022 54.017 54.000 -0.008 0.000 0.918 81 D CB 1.081 41.782 40.800 -0.165 0.000 1.043 81 D HN 0.131 nan 8.370 nan 0.000 0.506 82 L N 1.332 122.657 121.223 0.170 0.000 2.741 82 L HA 0.257 4.597 4.340 0.000 0.000 0.237 82 L C 1.523 178.532 176.870 0.232 0.000 1.178 82 L CA -0.297 54.653 54.840 0.183 0.000 0.973 82 L CB -0.319 41.856 42.059 0.194 0.000 1.255 82 L HN 0.524 nan 8.230 nan 0.000 0.498 83 G N 0.881 109.819 108.800 0.230 0.000 2.498 83 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 83 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 83 G C -0.301 174.729 174.900 0.217 0.000 1.170 83 G CA -0.467 44.751 45.100 0.197 0.000 0.944 83 G HN 0.280 nan 8.290 nan 0.000 0.567 84 N N 0.021 118.813 118.700 0.153 0.000 2.335 84 N HA 0.625 5.365 4.740 0.000 0.000 0.304 84 N C -0.007 175.539 175.510 0.060 0.000 1.135 84 N CA 0.257 53.379 53.050 0.121 0.000 0.817 84 N CB 2.197 40.730 38.487 0.078 0.000 1.294 84 N HN 1.231 nan 8.380 nan 0.000 0.497 85 V N -1.361 118.559 119.914 0.009 0.000 2.630 85 V HA 0.717 4.837 4.120 0.000 0.000 0.305 85 V C 0.043 176.137 176.094 0.000 0.000 1.046 85 V CA -0.453 61.786 62.300 -0.101 0.000 0.934 85 V CB 1.569 33.191 31.823 -0.336 0.000 1.003 85 V HN 0.547 nan 8.190 nan 0.000 0.451 86 T N 3.271 117.816 114.554 -0.014 0.000 2.786 86 T HA 0.769 5.119 4.350 0.000 0.000 0.283 86 T C 0.033 174.748 174.700 0.026 0.000 0.992 86 T CA 0.031 62.148 62.100 0.029 0.000 0.954 86 T CB 1.326 70.198 68.868 0.007 0.000 0.934 86 T HN 1.315 nan 8.240 nan 0.000 0.440 87 A N 3.296 126.162 122.820 0.078 0.000 2.306 87 A HA 0.664 4.984 4.320 0.000 0.000 0.314 87 A C 0.328 177.931 177.584 0.031 0.000 1.164 87 A CA -0.865 51.196 52.037 0.039 0.000 0.822 87 A CB 0.339 19.372 19.000 0.056 0.000 1.130 87 A HN 0.868 nan 8.150 nan 0.000 0.496 88 D N 1.793 122.197 120.400 0.007 0.000 2.440 88 D HA 0.409 5.049 4.640 0.000 0.000 0.269 88 D C 1.257 177.564 176.300 0.011 0.000 1.249 88 D CA 0.231 54.234 54.000 0.006 0.000 1.055 88 D CB 0.181 40.979 40.800 -0.004 0.000 1.104 88 D HN 0.454 nan 8.370 nan 0.000 0.561 89 K N -0.624 119.780 120.400 0.007 0.000 2.283 89 K HA -0.077 4.243 4.320 0.000 0.000 0.202 89 K C 1.483 178.086 176.600 0.006 0.000 1.048 89 K CA 1.197 57.489 56.287 0.009 0.000 0.948 89 K CB -1.011 31.492 32.500 0.006 0.000 0.742 89 K HN 0.446 nan 8.250 nan 0.000 0.458 90 N N -0.535 118.165 118.700 0.000 0.000 2.398 90 N HA 0.107 4.847 4.740 0.000 0.000 0.188 90 N C 1.119 176.623 175.510 -0.009 0.000 1.122 90 N CA 0.860 53.907 53.050 -0.005 0.000 0.866 90 N CB 0.790 39.272 38.487 -0.008 0.000 0.970 90 N HN 0.621 nan 8.380 nan 0.000 0.462 91 G N -0.288 108.508 108.800 -0.007 0.000 2.141 91 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 91 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 91 G C -0.211 174.666 174.900 -0.039 0.000 0.982 91 G CA 0.168 45.257 45.100 -0.018 0.000 0.662 91 G HN 0.178 nan 8.290 nan 0.000 0.527 92 V N 0.576 120.471 119.914 -0.032 0.000 2.435 92 V HA 0.813 4.934 4.120 0.000 0.000 0.290 92 V C 0.528 176.592 176.094 -0.050 0.000 1.030 92 V CA -0.153 62.120 62.300 -0.046 0.000 0.881 92 V CB 1.664 33.466 31.823 -0.036 0.000 0.983 92 V HN 1.200 nan 8.190 nan 0.000 0.445 93 A N 6.188 128.961 122.820 -0.078 0.000 2.318 93 A HA 0.797 5.117 4.320 0.000 0.000 0.317 93 A C -0.696 176.822 177.584 -0.110 0.000 1.159 93 A CA -0.543 51.438 52.037 -0.093 0.000 0.799 93 A CB 0.638 19.561 19.000 -0.129 0.000 1.194 93 A HN 0.617 nan 8.150 nan 0.000 0.479 94 I N 3.231 123.746 120.570 -0.092 0.000 2.365 94 I HA 0.264 4.435 4.170 0.000 0.000 0.291 94 I C -0.114 175.931 176.117 -0.120 0.000 1.004 94 I CA -0.325 60.922 61.300 -0.089 0.000 1.311 94 I CB 1.292 39.258 38.000 -0.057 0.000 1.401 94 I HN 0.294 nan 8.210 nan 0.000 0.491 95 V N 5.889 125.719 119.914 -0.141 0.000 2.394 95 V HA 0.371 4.491 4.120 0.000 0.000 0.282 95 V C -0.103 175.940 176.094 -0.085 0.000 1.031 95 V CA -0.337 61.863 62.300 -0.167 0.000 0.881 95 V CB 1.704 33.382 31.823 -0.243 0.000 0.982 95 V HN 0.671 nan 8.190 nan 0.000 0.451 96 D N 4.940 125.306 120.400 -0.056 0.000 2.337 96 D HA 0.431 5.071 4.640 0.000 0.000 0.238 96 D C -1.090 175.210 176.300 0.001 0.000 1.331 96 D CA -0.090 53.896 54.000 -0.024 0.000 0.967 96 D CB 0.891 41.678 40.800 -0.023 0.000 1.382 96 D HN 0.411 nan 8.370 nan 0.000 0.549 97 I N 1.418 122.002 120.570 0.023 0.000 2.689 97 I HA 0.492 4.662 4.170 0.000 0.000 0.299 97 I C -0.466 175.685 176.117 0.056 0.000 1.059 97 I CA -1.124 60.209 61.300 0.054 0.000 1.055 97 I CB 2.749 40.814 38.000 0.108 0.000 1.243 97 I HN -0.057 nan 8.210 nan 0.000 0.425 98 V N 3.213 123.160 119.914 0.054 0.000 2.531 98 V HA 0.425 4.545 4.120 0.000 0.000 0.301 98 V C -1.174 174.953 176.094 0.055 0.000 1.034 98 V CA -0.467 61.864 62.300 0.053 0.000 0.865 98 V CB 2.003 33.847 31.823 0.034 0.000 0.995 98 V HN 0.713 nan 8.190 nan 0.000 0.424 99 D N 4.777 125.215 120.400 0.063 0.000 2.619 99 D HA 0.622 5.262 4.640 0.000 0.000 0.241 99 D C -2.042 174.272 176.300 0.024 0.000 1.087 99 D CA -1.545 52.484 54.000 0.049 0.000 0.851 99 D CB 3.396 44.243 40.800 0.079 0.000 1.474 99 D HN 0.307 nan 8.370 nan 0.000 0.478 100 P HA 0.114 nan 4.420 nan 0.000 0.261 100 P C 0.509 177.755 177.300 -0.090 0.000 1.268 100 P CA -0.003 63.073 63.100 -0.039 0.000 0.833 100 P CB 0.688 32.362 31.700 -0.044 0.000 1.231 101 L N -0.226 120.946 121.223 -0.084 0.000 2.500 101 L HA 0.250 4.591 4.340 0.000 0.000 0.219 101 L C 1.660 178.472 176.870 -0.097 0.000 1.057 101 L CA 0.150 54.885 54.840 -0.175 0.000 0.854 101 L CB -0.780 41.194 42.059 -0.141 0.000 1.078 101 L HN -0.039 nan 8.230 nan 0.000 0.480 102 I N -2.265 118.322 120.570 0.028 0.000 3.004 102 I HA 0.403 4.573 4.170 0.000 0.000 0.287 102 I C 0.389 176.569 176.117 0.106 0.000 1.144 102 I CA 0.051 61.425 61.300 0.123 0.000 1.353 102 I CB 1.250 39.330 38.000 0.134 0.000 1.417 102 I HN -0.036 nan 8.210 nan 0.000 0.602 103 S N 2.257 118.042 115.700 0.143 0.000 2.671 103 S HA 0.564 5.034 4.470 0.000 0.000 0.277 103 S C -0.066 174.570 174.600 0.059 0.000 1.165 103 S CA -0.885 57.381 58.200 0.109 0.000 0.822 103 S CB 1.654 64.948 63.200 0.157 0.000 1.150 103 S HN 0.709 nan 8.310 nan 0.000 0.479 104 L N 2.013 123.263 121.223 0.045 0.000 2.728 104 L HA 0.379 4.720 4.340 0.000 0.000 0.238 104 L C 0.114 176.991 176.870 0.012 0.000 1.143 104 L CA -0.022 54.821 54.840 0.004 0.000 0.937 104 L CB 0.316 42.384 42.059 0.016 0.000 1.225 104 L HN 0.671 nan 8.230 nan 0.000 0.507 105 S N -1.561 114.162 115.700 0.039 0.000 2.547 105 S HA 0.790 5.260 4.470 0.000 0.000 0.270 105 S C -0.199 174.436 174.600 0.058 0.000 1.150 105 S CA -0.134 58.087 58.200 0.034 0.000 0.850 105 S CB 2.288 65.506 63.200 0.031 0.000 1.118 105 S HN 0.337 nan 8.310 nan 0.000 0.461 106 G N 1.813 110.636 108.800 0.038 0.000 2.615 106 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 106 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 106 G C 0.404 175.314 174.900 0.017 0.000 1.339 106 G CA 0.429 45.552 45.100 0.039 0.000 0.884 106 G HN 1.168 nan 8.290 nan 0.000 0.559 107 E N -1.009 119.166 120.200 -0.041 0.000 2.153 107 E HA -0.096 4.254 4.350 0.000 0.000 0.194 107 E C 1.676 178.128 176.600 -0.248 0.000 0.988 107 E CA 1.734 58.014 56.400 -0.200 0.000 0.811 107 E CB -0.114 29.361 29.700 -0.376 0.000 0.746 107 E HN 0.556 nan 8.360 nan 0.000 0.466 108 Y N 0.213 120.591 120.300 0.131 0.000 2.493 108 Y HA 0.218 4.768 4.550 0.000 0.000 0.275 108 Y C 0.765 176.808 175.900 0.238 0.000 1.183 108 Y CA -0.216 58.014 58.100 0.216 0.000 1.258 108 Y CB 0.444 38.967 38.460 0.105 0.000 1.108 108 Y HN -0.133 nan 8.280 nan 0.000 0.521 109 S N 1.498 117.308 115.700 0.184 0.000 2.549 109 S HA 0.061 4.531 4.470 0.000 0.000 0.286 109 S C 1.236 175.771 174.600 -0.108 0.000 1.314 109 S CA -0.279 57.945 58.200 0.041 0.000 1.062 109 S CB 0.149 63.338 63.200 -0.019 0.000 0.865 109 S HN 0.511 nan 8.310 nan 0.000 0.498 110 I N 2.994 123.470 120.570 -0.156 0.000 3.956 110 I HA 0.367 4.537 4.170 0.000 0.000 0.333 110 I C -0.148 175.782 176.117 -0.312 0.000 1.302 110 I CA -0.533 60.581 61.300 -0.310 0.000 1.122 110 I CB 0.033 37.866 38.000 -0.278 0.000 1.013 110 I HN 0.367 nan 8.210 nan 0.000 0.405 111 I N 3.765 124.196 120.570 -0.231 0.000 2.683 111 I HA 0.114 4.284 4.170 0.000 0.000 0.286 111 I C 1.546 177.562 176.117 -0.169 0.000 1.175 111 I CA 1.352 62.539 61.300 -0.188 0.000 1.429 111 I CB -0.244 37.685 38.000 -0.118 0.000 1.371 111 I HN 0.605 nan 8.210 nan 0.000 0.569 112 G N 6.029 114.744 108.800 -0.141 0.000 2.176 112 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 112 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 112 G C 0.591 175.418 174.900 -0.121 0.000 0.979 112 G CA -0.135 44.902 45.100 -0.104 0.000 0.641 112 G HN 0.595 nan 8.290 nan 0.000 0.530 113 R N -0.611 119.777 120.500 -0.187 0.000 2.730 113 R HA 0.722 5.062 4.340 0.000 0.000 0.228 113 R C -0.478 175.752 176.300 -0.118 0.000 1.312 113 R CA -0.296 55.688 56.100 -0.193 0.000 1.093 113 R CB 0.673 30.755 30.300 -0.364 0.000 1.583 113 R HN 0.116 nan 8.270 nan 0.000 0.535 114 T N 1.277 115.790 114.554 -0.068 0.000 2.807 114 T HA 0.330 4.680 4.350 0.000 0.000 0.279 114 T C -0.735 173.958 174.700 -0.012 0.000 0.993 114 T CA -0.579 61.505 62.100 -0.026 0.000 0.970 114 T CB 1.351 70.221 68.868 0.002 0.000 0.950 114 T HN 0.207 nan 8.240 nan 0.000 0.441 115 M N 4.161 123.750 119.600 -0.019 0.000 2.188 115 M HA 0.554 5.035 4.480 0.000 0.000 0.357 115 M C -1.227 175.037 176.300 -0.060 0.000 1.204 115 M CA -0.453 54.822 55.300 -0.041 0.000 1.095 115 M CB 0.654 33.266 32.600 0.021 0.000 1.604 115 M HN 0.355 nan 8.290 nan 0.000 0.464 116 V N 5.076 124.934 119.914 -0.093 0.000 2.656 116 V HA 0.645 4.765 4.120 0.000 0.000 0.307 116 V C -1.173 174.873 176.094 -0.079 0.000 1.051 116 V CA -0.970 61.233 62.300 -0.161 0.000 0.893 116 V CB 1.962 33.548 31.823 -0.394 0.000 0.999 116 V HN 0.636 nan 8.190 nan 0.000 0.426 117 V N 4.625 124.510 119.914 -0.047 0.000 2.459 117 V HA 0.586 4.707 4.120 0.000 0.000 0.295 117 V C -0.461 175.600 176.094 -0.054 0.000 1.029 117 V CA -0.191 62.160 62.300 0.085 0.000 0.874 117 V CB 1.345 33.250 31.823 0.137 0.000 0.985 117 V HN 0.915 nan 8.190 nan 0.000 0.438 118 H N 3.433 122.579 119.070 0.127 0.000 2.559 118 H HA 0.329 4.885 4.556 0.001 0.000 0.343 118 H C 0.562 176.027 175.328 0.228 0.000 1.209 118 H CA -0.067 56.069 56.048 0.147 0.000 1.287 118 H CB 2.108 31.965 29.762 0.158 0.000 1.650 118 H HN 0.822 nan 8.280 nan 0.000 0.567 119 E N 0.943 121.345 120.200 0.336 0.000 2.072 119 E HA -0.067 4.284 4.350 0.000 0.000 0.191 119 E C -0.223 176.511 176.600 0.224 0.000 0.985 119 E CA 1.105 57.675 56.400 0.284 0.000 0.801 119 E CB 0.405 30.210 29.700 0.175 0.000 0.750 119 E HN 0.367 nan 8.360 nan 0.000 0.452 120 K N 0.193 120.679 120.400 0.144 0.000 2.258 120 K HA 0.377 4.697 4.320 0.000 0.000 0.236 120 K C -2.658 173.934 176.600 -0.013 0.000 1.008 120 K CA -2.408 53.885 56.287 0.010 0.000 0.869 120 K CB 1.582 34.097 32.500 0.025 0.000 1.171 120 K HN -0.151 nan 8.250 nan 0.000 0.447 121 P HA -0.062 nan 4.420 nan 0.000 0.269 121 P C -1.048 176.279 177.300 0.044 0.000 1.209 121 P CA 0.031 63.116 63.100 -0.025 0.000 0.776 121 P CB 0.413 32.093 31.700 -0.034 0.000 0.876 122 D N 1.825 122.285 120.400 0.100 0.000 2.312 122 D HA 0.010 4.650 4.640 0.000 0.000 0.252 122 D C 0.367 176.746 176.300 0.133 0.000 1.150 122 D CA -0.214 53.887 54.000 0.169 0.000 0.870 122 D CB 0.530 41.518 40.800 0.314 0.000 1.153 122 D HN 0.315 nan 8.370 nan 0.000 0.457 123 D N 3.756 124.224 120.400 0.114 0.000 2.328 123 D HA -0.070 4.570 4.640 0.000 0.000 0.226 123 D C 0.894 177.254 176.300 0.100 0.000 1.066 123 D CA -0.277 53.772 54.000 0.083 0.000 0.861 123 D CB -0.164 40.666 40.800 0.051 0.000 0.912 123 D HN 0.260 nan 8.370 nan 0.000 0.521 124 L N -0.332 120.988 121.223 0.163 0.000 4.001 124 L HA -0.175 4.165 4.340 0.000 0.000 0.413 124 L C 1.448 178.361 176.870 0.071 0.000 1.185 124 L CA 1.017 55.916 54.840 0.098 0.000 0.963 124 L CB -2.502 39.581 42.059 0.041 0.000 1.976 124 L HN 0.567 nan 8.230 nan 0.000 0.939 125 G N -0.816 108.087 108.800 0.172 0.000 2.143 125 G HA2 -0.356 3.604 3.960 0.000 0.000 0.249 125 G HA3 -0.356 3.604 3.960 0.000 0.000 0.249 125 G C 0.977 175.904 174.900 0.045 0.000 0.981 125 G CA 0.460 45.632 45.100 0.120 0.000 0.665 125 G HN 0.484 nan 8.290 nan 0.000 0.528 126 R N 0.078 120.602 120.500 0.040 0.000 2.509 126 R HA 0.286 4.626 4.340 0.000 0.000 0.300 126 R C 2.291 178.601 176.300 0.017 0.000 0.985 126 R CA 0.431 56.543 56.100 0.019 0.000 1.092 126 R CB 0.410 30.718 30.300 0.013 0.000 1.237 126 R HN 0.283 nan 8.270 nan 0.000 0.546 127 G N 0.317 109.130 108.800 0.022 0.000 2.484 127 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 127 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 127 G C 1.077 175.981 174.900 0.007 0.000 1.130 127 G CA 0.815 45.923 45.100 0.013 0.000 0.784 127 G HN 0.446 nan 8.290 nan 0.000 0.543 128 G N -0.281 108.522 108.800 0.006 0.000 2.175 128 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 128 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 128 G C 0.204 175.104 174.900 0.001 0.000 0.982 128 G CA 0.442 45.544 45.100 0.003 0.000 0.641 128 G HN 1.010 nan 8.290 nan 0.000 0.527 129 N N -0.201 118.498 118.700 -0.001 0.000 2.471 129 N HA 0.506 5.246 4.740 0.000 0.000 0.288 129 N C 0.769 176.276 175.510 -0.006 0.000 1.220 129 N CA -0.393 52.655 53.050 -0.003 0.000 0.893 129 N CB 0.946 39.430 38.487 -0.004 0.000 1.256 129 N HN 0.133 nan 8.380 nan 0.000 0.534 130 E N -0.415 119.781 120.200 -0.007 0.000 2.118 130 E HA -0.284 4.066 4.350 0.000 0.000 0.195 130 E C 0.836 177.425 176.600 -0.018 0.000 0.992 130 E CA 1.246 57.641 56.400 -0.009 0.000 0.804 130 E CB 0.089 29.785 29.700 -0.007 0.000 0.741 130 E HN 0.674 nan 8.360 nan 0.000 0.458 131 E N 0.307 120.492 120.200 -0.024 0.000 2.153 131 E HA -0.161 4.189 4.350 0.000 0.000 0.194 131 E C 1.922 178.482 176.600 -0.066 0.000 0.988 131 E CA 1.267 57.640 56.400 -0.045 0.000 0.811 131 E CB -0.401 29.277 29.700 -0.037 0.000 0.746 131 E HN 0.131 nan 8.360 nan 0.000 0.466 132 S N -0.969 114.708 115.700 -0.039 0.000 2.383 132 S HA -0.183 4.287 4.470 0.000 0.000 0.229 132 S C 1.968 176.562 174.600 -0.010 0.000 1.030 132 S CA 2.054 60.238 58.200 -0.027 0.000 1.002 132 S CB -0.722 62.481 63.200 0.006 0.000 0.829 132 S HN 0.618 nan 8.310 nan 0.000 0.467 133 T N -1.782 112.771 114.554 -0.000 0.000 3.118 133 T HA 0.145 4.495 4.350 0.000 0.000 0.260 133 T C 1.544 176.269 174.700 0.042 0.000 1.139 133 T CA 0.678 62.794 62.100 0.027 0.000 1.085 133 T CB 0.007 68.883 68.868 0.013 0.000 0.934 133 T HN 0.280 nan 8.240 nan 0.000 0.518 134 K N 0.829 121.210 120.400 -0.031 0.000 2.273 134 K HA 0.213 4.534 4.320 0.000 0.000 0.206 134 K C 2.514 178.948 176.600 -0.276 0.000 1.072 134 K CA 1.074 57.331 56.287 -0.050 0.000 0.953 134 K CB -0.024 32.420 32.500 -0.093 0.000 1.043 134 K HN 0.738 nan 8.250 nan 0.000 0.477 135 T N -3.738 110.544 114.554 -0.454 0.000 3.058 135 T HA 0.320 4.670 4.350 0.000 0.000 0.278 135 T C 1.396 175.664 174.700 -0.720 0.000 0.974 135 T CA 0.789 62.504 62.100 -0.642 0.000 0.893 135 T CB 0.919 69.587 68.868 -0.333 0.000 1.138 135 T HN 0.621 nan 8.240 nan 0.000 0.529 136 G N 2.644 111.064 108.800 -0.634 0.000 2.155 136 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 136 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 136 G C 0.412 175.271 174.900 -0.069 0.000 0.983 136 G CA 0.112 45.094 45.100 -0.196 0.000 0.676 136 G HN 0.657 nan 8.290 nan 0.000 0.528 137 N N -2.056 116.581 118.700 -0.104 0.000 2.725 137 N HA -0.272 4.468 4.740 0.000 0.000 0.249 137 N C 1.438 176.931 175.510 -0.029 0.000 1.103 137 N CA 1.435 54.456 53.050 -0.049 0.000 0.707 137 N CB -1.322 37.155 38.487 -0.018 0.000 1.043 137 N HN 1.523 nan 8.380 nan 0.000 0.553 138 A N -0.095 122.687 122.820 -0.064 0.000 2.119 138 A HA 0.407 4.727 4.320 0.000 0.000 0.216 138 A C 1.572 179.172 177.584 0.027 0.000 1.152 138 A CA 1.841 53.849 52.037 -0.048 0.000 0.708 138 A CB -0.147 18.763 19.000 -0.151 0.000 0.805 138 A HN 1.194 nan 8.150 nan 0.000 0.460 139 G N -0.470 108.353 108.800 0.038 0.000 2.593 139 G HA2 -0.093 3.867 3.960 0.000 0.000 0.237 139 G HA3 -0.093 3.867 3.960 0.000 0.000 0.237 139 G C 0.376 175.444 174.900 0.279 0.000 1.312 139 G CA 0.376 45.552 45.100 0.127 0.000 0.896 139 G HN 1.777 nan 8.290 nan 0.000 0.574 140 S N -0.242 115.584 115.700 0.209 0.000 2.576 140 S HA 0.457 4.927 4.470 0.000 0.000 0.272 140 S C 0.508 175.223 174.600 0.193 0.000 1.352 140 S CA 0.644 58.953 58.200 0.181 0.000 1.021 140 S CB 0.738 63.999 63.200 0.102 0.000 0.887 140 S HN 0.814 nan 8.310 nan 0.000 0.542 141 R N 1.817 122.346 120.500 0.049 0.000 2.204 141 R HA 0.336 4.677 4.340 0.000 0.000 0.341 141 R C 0.535 176.787 176.300 -0.080 0.000 1.035 141 R CA -0.311 55.706 56.100 -0.139 0.000 0.887 141 R CB 0.348 30.540 30.300 -0.181 0.000 1.114 141 R HN 0.651 nan 8.270 nan 0.000 0.473 142 L N 1.394 122.577 121.223 -0.067 0.000 2.131 142 L HA 0.147 4.487 4.340 0.000 0.000 0.206 142 L C 0.877 177.716 176.870 -0.051 0.000 1.087 142 L CA 0.698 55.517 54.840 -0.035 0.000 0.767 142 L CB 0.001 42.047 42.059 -0.022 0.000 0.917 142 L HN 0.607 nan 8.230 nan 0.000 0.441 143 A N -1.171 121.606 122.820 -0.071 0.000 2.612 143 A HA 0.634 4.954 4.320 0.000 0.000 0.293 143 A C -1.217 176.326 177.584 -0.067 0.000 1.075 143 A CA -0.529 51.475 52.037 -0.055 0.000 0.680 143 A CB 1.255 20.232 19.000 -0.037 0.000 1.279 143 A HN 0.224 nan 8.150 nan 0.000 0.411 144 c N -1.038 117.531 118.600 -0.050 0.000 3.306 144 c HA 1.046 5.616 4.570 0.000 0.000 0.335 144 c C 0.062 174.139 174.090 -0.023 0.000 1.382 144 c CA -0.097 56.202 56.329 -0.051 0.000 1.254 144 c CB 1.209 43.665 42.510 -0.089 0.000 1.555 144 c HN 2.443 nan 8.230 nan 0.000 0.463 145 G N -0.146 108.647 108.800 -0.011 0.000 2.677 145 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 145 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 145 G C -1.633 173.265 174.900 -0.002 0.000 1.435 145 G CA -0.524 44.575 45.100 -0.001 0.000 0.826 145 G HN 1.240 nan 8.290 nan 0.000 0.491 146 V N 1.054 120.965 119.914 -0.005 0.000 2.546 146 V HA 0.331 4.451 4.120 0.000 0.000 0.284 146 V C 0.430 176.512 176.094 -0.021 0.000 1.050 146 V CA -0.351 61.938 62.300 -0.018 0.000 0.981 146 V CB 1.329 33.142 31.823 -0.016 0.000 0.990 146 V HN 0.538 nan 8.190 nan 0.000 0.474 147 I N 4.055 124.588 120.570 -0.062 0.000 2.352 147 I HA 0.505 4.675 4.170 0.000 0.000 0.290 147 I C 0.906 176.976 176.117 -0.078 0.000 1.036 147 I CA 0.559 61.806 61.300 -0.089 0.000 1.336 147 I CB 0.798 38.638 38.000 -0.266 0.000 1.407 147 I HN 0.750 nan 8.210 nan 0.000 0.497 148 G N 6.285 115.071 108.800 -0.024 0.000 2.600 148 G HA2 0.686 4.646 3.960 0.000 0.000 0.303 148 G HA3 0.686 4.646 3.960 0.000 0.000 0.303 148 G C -0.546 174.359 174.900 0.008 0.000 1.253 148 G CA -0.845 44.248 45.100 -0.013 0.000 0.974 148 G HN 0.445 nan 8.290 nan 0.000 0.483 149 I N 1.065 121.639 120.570 0.006 0.000 2.556 149 I HA 0.365 4.536 4.170 0.000 0.000 0.284 149 I C 0.857 177.001 176.117 0.045 0.000 1.114 149 I CA 0.073 61.386 61.300 0.022 0.000 1.418 149 I CB 1.183 39.190 38.000 0.011 0.000 1.394 149 I HN 0.507 nan 8.210 nan 0.000 0.552 150 A N 7.062 129.922 122.820 0.067 0.000 2.350 150 A HA 0.549 4.869 4.320 0.000 0.000 0.318 150 A C -0.266 177.355 177.584 0.062 0.000 1.132 150 A CA -0.772 51.313 52.037 0.080 0.000 0.811 150 A CB 1.331 20.409 19.000 0.130 0.000 1.313 150 A HN 0.721 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.433 120.400 0.054 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.310 56.287 0.039 0.000 0.838 151 K CB 0.000 32.519 32.500 0.031 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543