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 1zzc_1_B DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPXXXXXXXX XXXXXXYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDDAKFN SGHAGNEFLF VLEGEIHMKW DATA SEQUENCE GDKENPKEAL LPTGASMFVE EHVPHAFTAA KGTGSAKLIA VNF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.725 174.700 0.042 0.000 1.109 6 T CA 0.000 62.119 62.100 0.032 0.000 1.349 6 T CB 0.000 68.883 68.868 0.026 0.000 0.612 7 A N 1.647 124.487 122.820 0.033 0.000 1.858 7 A HA 0.142 4.463 4.320 0.000 0.000 0.216 7 A C 2.619 180.251 177.584 0.079 0.000 1.190 7 A CA 2.685 54.743 52.037 0.036 0.000 0.617 7 A CB -0.811 18.186 19.000 -0.004 0.000 0.827 7 A HN 0.654 nan 8.150 nan 0.000 0.443 8 S N -0.330 115.412 115.700 0.070 0.000 2.368 8 S HA -0.134 4.337 4.470 0.000 0.000 0.225 8 S C 1.968 176.661 174.600 0.154 0.000 1.030 8 S CA 1.798 60.071 58.200 0.121 0.000 0.999 8 S CB -0.698 62.553 63.200 0.085 0.000 0.844 8 S HN 0.660 nan 8.310 nan 0.000 0.459 9 T N 1.638 116.251 114.554 0.098 0.000 2.812 9 T HA 0.022 4.372 4.350 0.000 0.000 0.264 9 T C 2.114 176.857 174.700 0.073 0.000 1.042 9 T CA 1.248 63.394 62.100 0.077 0.000 1.140 9 T CB -0.761 68.138 68.868 0.051 0.000 0.870 9 T HN 0.557 nan 8.240 nan 0.000 0.445 10 G N 0.503 109.353 108.800 0.083 0.000 2.402 10 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 10 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 10 G C 1.366 176.324 174.900 0.096 0.000 1.162 10 G CA 0.345 45.490 45.100 0.074 0.000 0.777 10 G HN 0.510 nan 8.290 nan 0.000 0.539 11 F N 2.271 122.220 119.950 -0.002 0.000 2.134 11 F HA 0.025 4.552 4.527 0.000 0.000 0.299 11 F C 2.836 178.647 175.800 0.019 0.000 1.097 11 F CA 1.503 59.497 58.000 -0.009 0.000 1.264 11 F CB -0.067 38.907 39.000 -0.043 0.000 1.001 11 F HN 0.237 nan 8.300 nan 0.000 0.479 12 A N 0.517 123.287 122.820 -0.084 0.000 1.892 12 A HA -0.248 4.073 4.320 0.000 0.000 0.218 12 A C 2.106 179.606 177.584 -0.140 0.000 1.188 12 A CA 2.707 54.667 52.037 -0.128 0.000 0.631 12 A CB -1.705 17.312 19.000 0.028 0.000 0.822 12 A HN 0.532 nan 8.150 nan 0.000 0.447 13 E N -0.841 119.316 120.200 -0.072 0.000 2.047 13 E HA -0.039 4.311 4.350 0.000 0.000 0.191 13 E C 1.862 178.416 176.600 -0.076 0.000 0.987 13 E CA 1.505 57.875 56.400 -0.051 0.000 0.799 13 E CB -0.716 28.975 29.700 -0.015 0.000 0.752 13 E HN 0.381 nan 8.360 nan 0.000 0.449 14 L N -0.194 120.973 121.223 -0.095 0.000 2.141 14 L HA 0.017 4.357 4.340 0.000 0.000 0.209 14 L C 2.562 179.348 176.870 -0.139 0.000 1.094 14 L CA 1.409 56.200 54.840 -0.081 0.000 0.763 14 L CB -0.687 41.354 42.059 -0.030 0.000 0.908 14 L HN 0.459 nan 8.230 nan 0.000 0.437 15 L N -0.052 120.985 121.223 -0.310 0.000 1.994 15 L HA -0.210 4.130 4.340 0.000 0.000 0.208 15 L C 2.576 179.368 176.870 -0.130 0.000 1.071 15 L CA 1.914 56.556 54.840 -0.330 0.000 0.745 15 L CB -0.743 40.906 42.059 -0.683 0.000 0.892 15 L HN 0.268 nan 8.230 nan 0.000 0.431 16 K N -0.803 119.536 120.400 -0.102 0.000 2.032 16 K HA -0.222 4.098 4.320 0.000 0.000 0.209 16 K C 1.811 178.399 176.600 -0.021 0.000 1.048 16 K CA 1.925 58.199 56.287 -0.021 0.000 0.927 16 K CB -0.249 32.249 32.500 -0.003 0.000 0.712 16 K HN 0.373 nan 8.250 nan 0.000 0.441 17 D N 0.181 120.562 120.400 -0.032 0.000 2.104 17 D HA -0.172 4.468 4.640 0.000 0.000 0.194 17 D C 2.068 178.359 176.300 -0.015 0.000 0.994 17 D CA 1.113 55.101 54.000 -0.020 0.000 0.830 17 D CB -0.161 40.628 40.800 -0.019 0.000 0.959 17 D HN 0.139 nan 8.370 nan 0.000 0.452 18 R N 1.119 121.608 120.500 -0.018 0.000 2.081 18 R HA -0.024 4.316 4.340 0.000 0.000 0.235 18 R C 2.136 178.437 176.300 0.002 0.000 1.131 18 R CA 1.390 57.487 56.100 -0.006 0.000 0.960 18 R CB -0.394 29.905 30.300 -0.002 0.000 0.856 18 R HN 0.069 nan 8.270 nan 0.000 0.436 19 R N 0.421 120.925 120.500 0.007 0.000 2.091 19 R HA -0.144 4.196 4.340 0.000 0.000 0.238 19 R C 1.874 178.178 176.300 0.008 0.000 1.136 19 R CA 2.102 58.216 56.100 0.023 0.000 0.959 19 R CB -0.201 30.130 30.300 0.051 0.000 0.856 19 R HN 0.398 nan 8.270 nan 0.000 0.437 20 E N -0.340 119.859 120.200 -0.002 0.000 2.077 20 E HA -0.241 4.109 4.350 0.000 0.000 0.193 20 E C 2.422 179.016 176.600 -0.010 0.000 0.989 20 E CA 1.540 57.932 56.400 -0.013 0.000 0.800 20 E CB -0.141 29.547 29.700 -0.018 0.000 0.746 20 E HN 0.585 nan 8.360 nan 0.000 0.452 21 Q N 0.620 120.416 119.800 -0.006 0.000 2.096 21 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 21 Q C 2.212 178.210 176.000 -0.004 0.000 0.982 21 Q CA 1.896 57.696 55.803 -0.005 0.000 0.850 21 Q CB -1.066 27.671 28.738 -0.003 0.000 0.901 21 Q HN 0.327 nan 8.270 nan 0.000 0.422 22 V N -4.008 115.905 119.914 -0.002 0.000 3.499 22 V HA 0.273 4.393 4.120 0.000 0.000 0.308 22 V C -0.017 176.075 176.094 -0.003 0.000 1.319 22 V CA 0.184 62.483 62.300 -0.002 0.000 1.194 22 V CB -0.483 31.339 31.823 -0.001 0.000 1.072 22 V HN 0.482 nan 8.190 nan 0.000 0.426 23 K N -0.444 119.953 120.400 -0.006 0.000 3.096 23 K HA -0.186 4.134 4.320 0.000 0.000 0.266 23 K C -0.183 176.413 176.600 -0.007 0.000 1.043 23 K CA 1.030 57.311 56.287 -0.009 0.000 0.758 23 K CB -1.757 30.738 32.500 -0.009 0.000 1.260 23 K HN 0.685 nan 8.250 nan 0.000 0.481 24 M N 0.913 120.512 119.600 -0.002 0.000 2.436 24 M HA 0.179 4.660 4.480 0.000 0.000 0.331 24 M C 0.451 176.749 176.300 -0.004 0.000 1.135 24 M CA -0.738 54.565 55.300 0.005 0.000 0.987 24 M CB 1.656 34.271 32.600 0.024 0.000 1.687 24 M HN 0.127 nan 8.290 nan 0.000 0.445 25 D N -0.688 119.707 120.400 -0.009 0.000 2.440 25 D HA 0.213 4.853 4.640 0.000 0.000 0.258 25 D C 0.604 176.927 176.300 0.038 0.000 1.092 25 D CA -0.325 53.649 54.000 -0.045 0.000 1.016 25 D CB 0.377 41.141 40.800 -0.059 0.000 1.141 25 D HN 0.623 nan 8.370 nan 0.000 0.552 26 H N -0.603 118.451 119.070 -0.025 0.000 2.353 26 H HA -0.174 4.382 4.556 0.000 0.000 0.298 26 H C 1.909 177.211 175.328 -0.043 0.000 1.103 26 H CA 1.405 57.429 56.048 -0.040 0.000 1.293 26 H CB 0.099 29.826 29.762 -0.057 0.000 1.372 26 H HN 0.544 nan 8.280 nan 0.000 0.501 27 A N 1.066 123.944 122.820 0.097 0.000 1.902 27 A HA -0.129 4.191 4.320 0.000 0.000 0.217 27 A C 2.570 180.172 177.584 0.029 0.000 1.181 27 A CA 1.366 53.426 52.037 0.038 0.000 0.623 27 A CB -0.870 18.143 19.000 0.021 0.000 0.818 27 A HN 0.482 nan 8.150 nan 0.000 0.443 28 A N -0.473 122.366 122.820 0.032 0.000 1.877 28 A HA -0.036 4.284 4.320 0.000 0.000 0.216 28 A C 2.139 179.747 177.584 0.039 0.000 1.186 28 A CA 1.787 53.840 52.037 0.028 0.000 0.620 28 A CB -0.637 18.375 19.000 0.021 0.000 0.822 28 A HN 0.715 nan 8.150 nan 0.000 0.443 29 L N -0.288 120.968 121.223 0.056 0.000 2.056 29 L HA 0.020 4.361 4.340 0.000 0.000 0.207 29 L C 2.631 179.540 176.870 0.065 0.000 1.078 29 L CA 2.106 56.991 54.840 0.075 0.000 0.749 29 L CB -0.928 41.196 42.059 0.108 0.000 0.901 29 L HN 0.339 nan 8.230 nan 0.000 0.433 30 A N -0.761 122.073 122.820 0.024 0.000 1.908 30 A HA -0.187 4.133 4.320 0.000 0.000 0.218 30 A C 2.549 180.140 177.584 0.012 0.000 1.181 30 A CA 2.334 54.360 52.037 -0.018 0.000 0.627 30 A CB -1.368 17.588 19.000 -0.073 0.000 0.818 30 A HN 0.615 nan 8.150 nan 0.000 0.445 31 S N 0.057 115.768 115.700 0.018 0.000 2.359 31 S HA -0.069 4.401 4.470 0.000 0.000 0.224 31 S C 1.939 176.562 174.600 0.038 0.000 1.035 31 S CA 1.637 59.850 58.200 0.022 0.000 1.018 31 S CB -0.628 62.583 63.200 0.019 0.000 0.876 31 S HN 0.425 nan 8.310 nan 0.000 0.448 32 L N 0.159 121.411 121.223 0.048 0.000 2.191 32 L HA -0.042 4.298 4.340 0.000 0.000 0.212 32 L C 1.766 178.686 176.870 0.083 0.000 1.103 32 L CA 0.682 55.558 54.840 0.060 0.000 0.769 32 L CB -0.279 41.815 42.059 0.058 0.000 0.908 32 L HN 0.373 nan 8.230 nan 0.000 0.438 33 L N -0.811 120.471 121.223 0.098 0.000 2.607 33 L HA 0.248 4.588 4.340 0.000 0.000 0.228 33 L C 1.298 178.231 176.870 0.104 0.000 1.123 33 L CA 0.303 55.222 54.840 0.131 0.000 0.890 33 L CB -0.051 42.136 42.059 0.215 0.000 1.103 33 L HN 0.384 nan 8.230 nan 0.000 0.468 34 G N 0.555 109.395 108.800 0.067 0.000 2.198 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 34 G C 0.023 174.945 174.900 0.037 0.000 1.042 34 G CA 0.051 45.179 45.100 0.048 0.000 0.791 34 G HN 0.345 nan 8.290 nan 0.000 0.502 35 E N -0.412 119.798 120.200 0.016 0.000 2.355 35 E HA 0.651 5.001 4.350 0.000 0.000 0.261 35 E C 0.607 177.160 176.600 -0.078 0.000 0.943 35 E CA 0.019 56.397 56.400 -0.038 0.000 0.806 35 E CB 1.306 30.949 29.700 -0.096 0.000 1.286 35 E HN 0.451 nan 8.360 nan 0.000 0.424 36 T N -2.203 112.280 114.554 -0.120 0.000 2.918 36 T HA 0.275 4.626 4.350 0.000 0.000 0.283 36 T C -1.798 172.798 174.700 -0.173 0.000 1.001 36 T CA -1.647 60.386 62.100 -0.113 0.000 1.041 36 T CB 1.419 70.226 68.868 -0.101 0.000 1.028 36 T HN 0.099 nan 8.240 nan 0.000 0.511 37 P HA -0.031 nan 4.420 nan 0.000 0.220 37 P C 0.913 178.073 177.300 -0.234 0.000 1.148 37 P CA 0.913 63.930 63.100 -0.138 0.000 0.803 37 P CB 0.187 31.874 31.700 -0.021 0.000 0.782 38 E N -0.400 119.687 120.200 -0.188 0.000 2.110 38 E HA -0.098 4.252 4.350 0.000 0.000 0.193 38 E C 2.129 178.545 176.600 -0.308 0.000 0.988 38 E CA 1.499 57.782 56.400 -0.195 0.000 0.804 38 E CB -1.409 28.217 29.700 -0.123 0.000 0.745 38 E HN 0.204 nan 8.360 nan 0.000 0.458 39 T N 0.019 114.345 114.554 -0.380 0.000 2.777 39 T HA -0.097 4.253 4.350 0.000 0.000 0.266 39 T C 1.931 175.994 174.700 -1.061 0.000 1.040 39 T CA 1.119 62.865 62.100 -0.591 0.000 1.141 39 T CB -0.196 68.352 68.868 -0.534 0.000 0.868 39 T HN -0.020 nan 8.240 nan 0.000 0.444 40 V N 1.638 120.980 119.914 -0.954 0.000 2.427 40 V HA -0.120 4.000 4.120 0.000 0.000 0.248 40 V C 2.852 178.537 176.094 -0.680 0.000 1.051 40 V CA 1.537 63.290 62.300 -0.912 0.000 1.048 40 V CB -1.148 30.354 31.823 -0.536 0.000 0.666 40 V HN 0.503 nan 8.190 nan 0.000 0.456 41 A N 0.184 122.549 122.820 -0.759 0.000 1.902 41 A HA -0.141 4.179 4.320 0.000 0.000 0.217 41 A C 2.444 179.881 177.584 -0.244 0.000 1.181 41 A CA 2.110 53.790 52.037 -0.594 0.000 0.623 41 A CB -0.769 18.024 19.000 -0.345 0.000 0.818 41 A HN 0.565 nan 8.150 nan 0.000 0.443 42 A N -1.013 121.660 122.820 -0.244 0.000 1.902 42 A HA -0.159 4.161 4.320 0.000 0.000 0.217 42 A C 1.981 179.626 177.584 0.102 0.000 1.181 42 A CA 1.547 53.537 52.037 -0.078 0.000 0.623 42 A CB -0.851 18.093 19.000 -0.094 0.000 0.818 42 A HN 0.745 nan 8.150 nan 0.000 0.443 43 W N 0.224 121.518 121.300 -0.009 0.000 2.358 43 W HA -0.084 4.576 4.660 0.000 0.000 0.303 43 W C 1.997 178.516 176.519 0.000 0.000 1.208 43 W CA 1.024 58.408 57.345 0.064 0.000 1.274 43 W CB -1.137 28.404 29.460 0.136 0.000 1.138 43 W HN 0.517 nan 8.180 nan 0.000 0.515 44 E N -0.549 119.743 120.200 0.155 0.000 2.478 44 E HA -0.114 4.236 4.350 0.000 0.000 0.198 44 E C 1.367 178.005 176.600 0.062 0.000 1.046 44 E CA 0.293 56.730 56.400 0.063 0.000 0.870 44 E CB -0.419 29.318 29.700 0.062 0.000 0.818 44 E HN 0.364 nan 8.360 nan 0.000 0.527 45 N N -0.334 118.411 118.700 0.075 0.000 2.251 45 N HA 0.010 4.751 4.740 0.000 0.000 0.217 45 N C 0.564 176.122 175.510 0.080 0.000 1.124 45 N CA 0.393 53.480 53.050 0.062 0.000 0.843 45 N CB 0.494 39.006 38.487 0.042 0.000 1.024 45 N HN 0.168 nan 8.380 nan 0.000 0.501 46 G N 1.290 110.157 108.800 0.111 0.000 2.159 46 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 46 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 46 G C 0.122 175.109 174.900 0.144 0.000 0.977 46 G CA 0.089 45.262 45.100 0.122 0.000 0.652 46 G HN 0.581 nan 8.290 nan 0.000 0.531 47 E N 0.164 120.475 120.200 0.185 0.000 2.370 47 E HA 0.386 4.736 4.350 0.000 0.000 0.194 47 E C 1.868 178.626 176.600 0.264 0.000 1.057 47 E CA 0.196 56.711 56.400 0.191 0.000 1.011 47 E CB 0.305 30.104 29.700 0.165 0.000 1.132 47 E HN 0.409 nan 8.360 nan 0.000 0.450 48 G N 0.434 109.380 108.800 0.242 0.000 3.042 48 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 48 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 48 G C 1.334 176.183 174.900 -0.085 0.000 1.166 48 G CA 0.218 45.362 45.100 0.074 0.000 0.767 48 G HN 0.369 nan 8.290 nan 0.000 0.546 49 G N 1.073 109.869 108.800 -0.007 0.000 2.507 49 G HA2 -0.192 3.768 3.960 0.000 0.000 0.221 49 G HA3 -0.192 3.768 3.960 0.000 0.000 0.221 49 G C 1.405 176.259 174.900 -0.077 0.000 1.119 49 G CA 0.728 45.800 45.100 -0.046 0.000 0.751 49 G HN 0.414 nan 8.290 nan 0.000 0.574 50 E N -0.128 120.041 120.200 -0.053 0.000 2.479 50 E HA 0.183 4.533 4.350 0.000 0.000 0.193 50 E C 0.852 177.396 176.600 -0.094 0.000 1.049 50 E CA -0.311 56.057 56.400 -0.053 0.000 0.870 50 E CB 0.134 29.831 29.700 -0.005 0.000 0.944 50 E HN 0.380 nan 8.360 nan 0.000 0.492 51 L N 2.215 123.327 121.223 -0.185 0.000 2.490 51 L HA -0.002 4.338 4.340 0.000 0.000 0.274 51 L C 1.184 177.920 176.870 -0.222 0.000 1.201 51 L CA 0.171 54.852 54.840 -0.264 0.000 0.869 51 L CB 0.230 41.970 42.059 -0.531 0.000 1.123 51 L HN 0.024 nan 8.230 nan 0.000 0.484 52 T N -0.054 114.401 114.554 -0.165 0.000 2.847 52 T HA 0.173 4.523 4.350 0.000 0.000 0.279 52 T C 0.938 175.547 174.700 -0.150 0.000 0.984 52 T CA -0.832 61.190 62.100 -0.129 0.000 0.988 52 T CB 1.179 69.998 68.868 -0.081 0.000 1.040 52 T HN 0.483 nan 8.240 nan 0.000 0.528 53 L N 1.296 122.449 121.223 -0.117 0.000 2.042 53 L HA -0.034 4.306 4.340 0.000 0.000 0.210 53 L C 2.545 179.359 176.870 -0.093 0.000 1.076 53 L CA 2.232 57.007 54.840 -0.108 0.000 0.749 53 L CB -1.561 40.452 42.059 -0.076 0.000 0.893 53 L HN 0.948 nan 8.230 nan 0.000 0.432 54 T N -0.664 113.846 114.554 -0.074 0.000 2.746 54 T HA -0.194 4.156 4.350 0.000 0.000 0.267 54 T C 1.814 176.478 174.700 -0.060 0.000 1.039 54 T CA 1.749 63.816 62.100 -0.056 0.000 1.142 54 T CB -0.188 68.655 68.868 -0.040 0.000 0.866 54 T HN 0.520 nan 8.240 nan 0.000 0.444 55 Q N 0.364 120.115 119.800 -0.082 0.000 2.119 55 Q HA 0.058 4.398 4.340 0.000 0.000 0.201 55 Q C 2.370 178.289 176.000 -0.134 0.000 0.972 55 Q CA 0.941 56.690 55.803 -0.090 0.000 0.847 55 Q CB -0.356 28.312 28.738 -0.117 0.000 0.903 55 Q HN 0.466 nan 8.270 nan 0.000 0.433 56 L N -0.141 120.969 121.223 -0.189 0.000 2.093 56 L HA -0.109 4.231 4.340 0.000 0.000 0.208 56 L C 2.394 179.216 176.870 -0.080 0.000 1.085 56 L CA 1.085 55.799 54.840 -0.210 0.000 0.755 56 L CB -0.729 41.170 42.059 -0.266 0.000 0.904 56 L HN 0.331 nan 8.230 nan 0.000 0.435 57 G N -0.289 108.477 108.800 -0.056 0.000 2.422 57 G HA2 -0.309 3.652 3.960 0.000 0.000 0.218 57 G HA3 -0.309 3.652 3.960 0.000 0.000 0.218 57 G C 1.960 176.885 174.900 0.042 0.000 1.146 57 G CA 1.125 46.220 45.100 -0.008 0.000 0.769 57 G HN 0.390 nan 8.290 nan 0.000 0.547 58 R N 0.639 121.159 120.500 0.033 0.000 2.073 58 R HA 0.235 4.576 4.340 0.000 0.000 0.229 58 R C 2.469 178.849 176.300 0.133 0.000 1.120 58 R CA 1.331 57.486 56.100 0.092 0.000 0.967 58 R CB -0.985 29.357 30.300 0.070 0.000 0.862 58 R HN 0.462 nan 8.270 nan 0.000 0.436 59 I N 0.856 121.479 120.570 0.088 0.000 2.179 59 I HA -0.235 3.935 4.170 0.000 0.000 0.242 59 I C 3.093 179.283 176.117 0.121 0.000 1.088 59 I CA 1.438 62.810 61.300 0.121 0.000 1.357 59 I CB -0.349 37.709 38.000 0.096 0.000 1.051 59 I HN 0.459 nan 8.210 nan 0.000 0.409 60 A N 0.033 122.916 122.820 0.105 0.000 1.902 60 A HA -0.313 4.008 4.320 0.000 0.000 0.217 60 A C 2.187 179.832 177.584 0.101 0.000 1.181 60 A CA 2.205 54.301 52.037 0.098 0.000 0.623 60 A CB -0.991 18.057 19.000 0.080 0.000 0.818 60 A HN 0.562 nan 8.150 nan 0.000 0.443 61 H N -0.118 118.974 119.070 0.036 0.000 2.321 61 H HA -0.092 4.465 4.556 0.000 0.000 0.300 61 H C 1.775 177.127 175.328 0.039 0.000 1.087 61 H CA 2.164 58.231 56.048 0.032 0.000 1.319 61 H CB -0.360 29.417 29.762 0.026 0.000 1.379 61 H HN 0.111 nan 8.280 nan 0.000 0.501 62 V N 0.650 120.526 119.914 -0.065 0.000 2.490 62 V HA -0.199 3.922 4.120 0.000 0.000 0.250 62 V C 2.289 178.337 176.094 -0.077 0.000 1.061 62 V CA 1.685 63.923 62.300 -0.103 0.000 1.064 62 V CB -0.500 31.348 31.823 0.042 0.000 0.670 62 V HN 0.405 nan 8.190 nan 0.000 0.461 63 L N 0.516 121.728 121.223 -0.018 0.000 2.612 63 L HA 0.299 4.639 4.340 0.000 0.000 0.230 63 L C 1.620 178.477 176.870 -0.021 0.000 1.140 63 L CA 0.595 55.434 54.840 -0.002 0.000 0.896 63 L CB -0.699 41.382 42.059 0.037 0.000 1.065 63 L HN 0.515 nan 8.230 nan 0.000 0.447 64 G N 0.695 109.456 108.800 -0.065 0.000 2.341 64 G HA2 -0.302 3.658 3.960 0.000 0.000 0.292 64 G HA3 -0.302 3.658 3.960 0.000 0.000 0.292 64 G C 0.227 175.125 174.900 -0.003 0.000 1.021 64 G CA 0.844 45.913 45.100 -0.052 0.000 0.905 64 G HN 0.383 nan 8.290 nan 0.000 0.508 65 T N -1.694 112.871 114.554 0.019 0.000 2.598 65 T HA 0.777 5.127 4.350 0.000 0.000 0.289 65 T C 0.411 175.140 174.700 0.048 0.000 1.056 65 T CA 0.800 62.919 62.100 0.032 0.000 1.088 65 T CB 1.156 70.042 68.868 0.030 0.000 1.519 65 T HN 1.258 nan 8.240 nan 0.000 0.488 66 S N -0.215 115.512 115.700 0.045 0.000 2.664 66 S HA 0.557 5.027 4.470 0.000 0.000 0.304 66 S C 1.429 176.059 174.600 0.050 0.000 1.099 66 S CA -0.827 57.400 58.200 0.045 0.000 1.003 66 S CB 0.649 63.870 63.200 0.035 0.000 1.092 66 S HN 0.636 nan 8.310 nan 0.000 0.525 67 I N 1.096 121.688 120.570 0.037 0.000 2.286 67 I HA -0.069 4.101 4.170 0.000 0.000 0.248 67 I C 2.627 178.769 176.117 0.041 0.000 1.115 67 I CA 1.470 62.789 61.300 0.031 0.000 1.392 67 I CB -0.980 37.014 38.000 -0.010 0.000 1.065 67 I HN 0.943 nan 8.210 nan 0.000 0.418 68 G N 0.644 109.462 108.800 0.031 0.000 2.422 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 68 G C 1.813 176.739 174.900 0.043 0.000 1.146 68 G CA 0.773 45.892 45.100 0.031 0.000 0.769 68 G HN 0.497 nan 8.290 nan 0.000 0.547 69 A N 0.045 122.892 122.820 0.045 0.000 2.121 69 A HA 0.273 4.593 4.320 0.000 0.000 0.218 69 A C 2.089 179.707 177.584 0.058 0.000 1.154 69 A CA 0.701 52.764 52.037 0.044 0.000 0.679 69 A CB -0.165 18.857 19.000 0.037 0.000 0.795 69 A HN 0.369 nan 8.150 nan 0.000 0.458 70 L N 0.186 121.464 121.223 0.093 0.000 2.667 70 L HA 0.140 4.480 4.340 0.000 0.000 0.232 70 L C 0.428 177.429 176.870 0.219 0.000 1.138 70 L CA 0.278 55.208 54.840 0.150 0.000 0.921 70 L CB -0.055 42.154 42.059 0.250 0.000 1.180 70 L HN 0.418 nan 8.230 nan 0.000 0.487 71 T N -2.900 111.733 114.554 0.133 0.000 2.907 71 T HA 0.551 4.901 4.350 0.000 0.000 0.292 71 T C -2.714 172.029 174.700 0.072 0.000 1.043 71 T CA -2.003 60.169 62.100 0.119 0.000 1.003 71 T CB 2.146 71.054 68.868 0.067 0.000 1.084 71 T HN -0.222 nan 8.240 nan 0.000 0.483 72 P HA 0.308 nan 4.420 nan 0.000 0.272 72 P C -2.255 175.063 177.300 0.030 0.000 1.240 72 P CA -0.964 62.162 63.100 0.043 0.000 0.791 72 P CB -0.575 31.150 31.700 0.042 0.000 0.978 73 P HA 0.094 nan 4.420 nan 0.000 0.274 73 P C 0.785 178.095 177.300 0.016 0.000 1.256 73 P CA -0.293 62.818 63.100 0.019 0.000 0.795 73 P CB 0.344 32.054 31.700 0.017 0.000 1.038 74 A N 0.831 123.659 122.820 0.013 0.000 1.927 74 A HA 0.140 4.460 4.320 0.000 0.000 0.220 74 A C 1.191 178.780 177.584 0.010 0.000 1.185 74 A CA 2.080 54.123 52.037 0.010 0.000 0.639 74 A CB -1.477 17.528 19.000 0.009 0.000 0.820 74 A HN 1.071 nan 8.150 nan 0.000 0.451 75 G N -2.261 106.545 108.800 0.010 0.000 2.353 75 G HA2 0.165 4.125 3.960 0.000 0.000 0.615 75 G HA3 0.165 4.125 3.960 0.000 0.000 0.615 75 G C -1.100 173.805 174.900 0.008 0.000 1.280 75 G CA -0.084 45.021 45.100 0.009 0.000 1.000 75 G HN 0.656 nan 8.290 nan 0.000 0.516 76 N N 0.682 119.386 118.700 0.007 0.000 2.448 76 N HA 0.470 5.210 4.740 0.000 0.000 0.279 76 N C -0.478 175.034 175.510 0.004 0.000 1.025 76 N CA 0.022 53.075 53.050 0.005 0.000 0.898 76 N CB 1.659 40.149 38.487 0.005 0.000 1.303 76 N HN 0.621 nan 8.380 nan 0.000 0.495 77 D N 2.991 123.393 120.400 0.003 0.000 2.501 77 D HA 0.164 4.804 4.640 0.000 0.000 0.224 77 D C 0.336 176.636 176.300 0.001 0.000 1.202 77 D CA -0.077 53.925 54.000 0.003 0.000 0.829 77 D CB 0.056 40.858 40.800 0.003 0.000 1.023 77 D HN 0.297 nan 8.370 nan 0.000 0.499 78 L N 0.096 121.319 121.223 0.000 0.000 2.399 78 L HA 0.414 4.754 4.340 0.000 0.000 0.265 78 L C -0.040 176.829 176.870 -0.002 0.000 1.089 78 L CA -0.839 54.000 54.840 -0.002 0.000 0.802 78 L CB 0.996 43.053 42.059 -0.003 0.000 1.180 78 L HN -0.132 nan 8.230 nan 0.000 0.454 79 D N 0.868 121.266 120.400 -0.003 0.000 2.472 79 D HA 0.314 4.954 4.640 0.000 0.000 0.234 79 D C 0.309 176.606 176.300 -0.005 0.000 1.088 79 D CA 0.643 54.641 54.000 -0.003 0.000 0.882 79 D CB 0.570 41.368 40.800 -0.003 0.000 1.037 79 D HN 0.701 nan 8.370 nan 0.000 0.520 80 D N 1.984 122.382 120.400 -0.004 0.000 2.708 80 D HA 0.012 4.652 4.640 0.000 0.000 0.236 80 D C 1.194 177.489 176.300 -0.007 0.000 1.146 80 D CA 1.355 55.352 54.000 -0.005 0.000 0.662 80 D CB -2.144 38.653 40.800 -0.006 0.000 1.059 80 D HN 1.493 nan 8.370 nan 0.000 0.428 81 G N -3.179 105.617 108.800 -0.007 0.000 2.157 81 G HA2 0.190 4.151 3.960 0.000 0.000 0.248 81 G HA3 0.190 4.151 3.960 0.000 0.000 0.248 81 G C 0.465 175.358 174.900 -0.011 0.000 0.979 81 G CA 0.593 45.688 45.100 -0.008 0.000 0.650 81 G HN 1.871 nan 8.290 nan 0.000 0.529 82 V N 0.657 120.565 119.914 -0.010 0.000 2.876 82 V HA 0.827 4.947 4.120 0.000 0.000 0.312 82 V C -0.200 175.888 176.094 -0.009 0.000 1.085 82 V CA -0.677 61.616 62.300 -0.012 0.000 0.945 82 V CB 2.396 34.211 31.823 -0.013 0.000 1.017 82 V HN 0.507 nan 8.190 nan 0.000 0.428 83 I N 4.688 125.252 120.570 -0.009 0.000 2.569 83 I HA 0.700 4.870 4.170 0.000 0.000 0.290 83 I C -1.313 174.799 176.117 -0.007 0.000 1.088 83 I CA -0.727 60.569 61.300 -0.006 0.000 1.047 83 I CB 1.756 39.754 38.000 -0.004 0.000 1.237 83 I HN 0.768 nan 8.210 nan 0.000 0.421 84 I N 4.367 124.933 120.570 -0.005 0.000 2.740 84 I HA 0.613 4.783 4.170 0.000 0.000 0.303 84 I C -1.036 175.080 176.117 -0.002 0.000 1.044 84 I CA -0.358 60.939 61.300 -0.006 0.000 1.064 84 I CB 1.838 39.834 38.000 -0.007 0.000 1.249 84 I HN 0.681 nan 8.210 nan 0.000 0.433 85 Q N 4.758 124.558 119.800 -0.001 0.000 2.290 85 Q HA 0.491 4.832 4.340 0.000 0.000 0.269 85 Q C -1.531 174.471 176.000 0.003 0.000 1.016 85 Q CA -0.875 54.930 55.803 0.003 0.000 0.754 85 Q CB 1.470 30.212 28.738 0.006 0.000 1.247 85 Q HN 0.708 nan 8.270 nan 0.000 0.451 86 M N 3.987 123.589 119.600 0.003 0.000 2.241 86 M HA 0.324 4.804 4.480 0.000 0.000 0.335 86 M C -1.668 174.636 176.300 0.006 0.000 1.122 86 M CA -1.576 53.726 55.300 0.003 0.000 1.164 86 M CB -0.445 32.157 32.600 0.003 0.000 1.459 86 M HN 0.635 nan 8.290 nan 0.000 0.461 103 Y N -0.107 120.125 120.300 -0.112 0.000 2.396 103 Y HA 0.620 5.170 4.550 0.000 0.000 0.332 103 Y C -0.475 175.182 175.900 -0.405 0.000 1.034 103 Y CA -1.575 56.356 58.100 -0.282 0.000 1.057 103 Y CB 2.164 40.428 38.460 -0.328 0.000 1.220 103 Y HN 0.342 nan 8.280 nan 0.000 0.440 104 V N 4.793 124.521 119.914 -0.309 0.000 2.448 104 V HA 0.564 4.684 4.120 0.000 0.000 0.295 104 V C -1.719 174.158 176.094 -0.363 0.000 1.025 104 V CA -0.818 61.335 62.300 -0.245 0.000 0.859 104 V CB 0.918 32.686 31.823 -0.091 0.000 0.988 104 V HN 0.655 nan 8.190 nan 0.000 0.431 105 Y N 5.575 125.917 120.300 0.069 0.000 2.353 105 Y HA 0.456 5.006 4.550 0.000 0.000 0.340 105 Y C 0.714 176.636 175.900 0.036 0.000 0.972 105 Y CA -0.391 57.741 58.100 0.054 0.000 1.157 105 Y CB 0.978 39.467 38.460 0.048 0.000 1.157 105 Y HN 0.652 nan 8.280 nan 0.000 0.495 106 N N 3.836 122.621 118.700 0.141 0.000 2.500 106 N HA 0.161 4.901 4.740 0.000 0.000 0.236 106 N C -1.258 174.310 175.510 0.096 0.000 1.022 106 N CA -0.256 52.849 53.050 0.091 0.000 0.935 106 N CB 0.457 38.976 38.487 0.052 0.000 1.147 106 N HN 0.611 nan 8.380 nan 0.000 0.512 107 C N 4.732 124.084 119.300 0.087 0.000 2.627 107 C HA 0.282 4.742 4.460 0.000 0.000 0.404 107 C C 1.290 176.308 174.990 0.047 0.000 1.340 107 C CA -0.604 58.453 59.018 0.066 0.000 1.758 107 C CB -1.172 26.598 27.740 0.050 0.000 2.501 107 C HN 0.546 nan 8.230 nan 0.000 0.588 108 L N 3.105 124.354 121.223 0.044 0.000 2.569 108 L HA 0.467 4.808 4.340 0.000 0.000 0.247 108 L C 0.651 177.536 176.870 0.024 0.000 1.135 108 L CA -0.648 54.212 54.840 0.033 0.000 0.812 108 L CB 0.052 42.132 42.059 0.035 0.000 1.431 108 L HN 0.366 nan 8.230 nan 0.000 0.499 109 V N 1.334 121.258 119.914 0.017 0.000 2.720 109 V HA 0.024 4.145 4.120 0.000 0.000 0.307 109 V C 0.183 176.284 176.094 0.012 0.000 1.071 109 V CA 0.578 62.885 62.300 0.011 0.000 1.199 109 V CB 0.178 32.004 31.823 0.004 0.000 0.900 109 V HN 0.614 nan 8.190 nan 0.000 0.494 110 R N 3.373 123.879 120.500 0.010 0.000 2.888 110 R HA 0.708 5.048 4.340 0.000 0.000 0.264 110 R C -0.989 175.315 176.300 0.007 0.000 1.045 110 R CA -0.664 55.442 56.100 0.010 0.000 0.962 110 R CB 2.222 32.528 30.300 0.009 0.000 1.210 110 R HN 0.701 nan 8.270 nan 0.000 0.479 111 T N -0.421 114.138 114.554 0.008 0.000 3.041 111 T HA 0.213 4.563 4.350 0.000 0.000 0.321 111 T C 0.047 174.751 174.700 0.007 0.000 1.184 111 T CA -0.694 61.410 62.100 0.006 0.000 1.050 111 T CB 1.536 70.406 68.868 0.004 0.000 1.159 111 T HN 0.545 nan 8.240 nan 0.000 0.469 112 K N 1.823 122.226 120.400 0.006 0.000 2.442 112 K HA 0.055 4.375 4.320 0.000 0.000 0.198 112 K C 1.781 178.386 176.600 0.009 0.000 1.042 112 K CA 0.448 56.739 56.287 0.007 0.000 0.958 112 K CB 0.126 32.629 32.500 0.006 0.000 0.766 112 K HN 0.333 nan 8.250 nan 0.000 0.474 113 R N -0.074 120.430 120.500 0.008 0.000 2.299 113 R HA 0.065 4.405 4.340 0.000 0.000 0.197 113 R C 0.405 176.712 176.300 0.012 0.000 0.971 113 R CA 0.346 56.451 56.100 0.009 0.000 1.030 113 R CB 0.488 30.791 30.300 0.005 0.000 0.932 113 R HN 0.008 nan 8.270 nan 0.000 0.477 114 A N 0.745 123.574 122.820 0.015 0.000 3.422 114 A HA 0.387 4.707 4.320 0.000 0.000 0.271 114 A C -2.168 175.431 177.584 0.026 0.000 1.104 114 A CA -0.926 51.125 52.037 0.024 0.000 0.899 114 A CB 0.893 19.908 19.000 0.025 0.000 1.309 114 A HN -0.115 nan 8.150 nan 0.000 0.580 115 P HA -0.226 nan 4.420 nan 0.000 0.217 115 P C 1.729 179.039 177.300 0.016 0.000 1.151 115 P CA 2.222 65.331 63.100 0.015 0.000 0.849 115 P CB 0.206 31.913 31.700 0.011 0.000 0.787 116 S N -1.612 114.104 115.700 0.026 0.000 2.555 116 S HA -0.025 4.445 4.470 0.000 0.000 0.230 116 S C 0.768 175.394 174.600 0.044 0.000 0.978 116 S CA -0.150 58.063 58.200 0.022 0.000 0.934 116 S CB -1.105 62.107 63.200 0.020 0.000 0.766 116 S HN 0.012 nan 8.310 nan 0.000 0.533 117 L N 2.724 123.985 121.223 0.062 0.000 2.385 117 L HA 0.488 4.828 4.340 0.000 0.000 0.281 117 L C -0.957 175.941 176.870 0.046 0.000 1.106 117 L CA 0.009 54.897 54.840 0.081 0.000 0.856 117 L CB 0.846 42.943 42.059 0.063 0.000 1.186 117 L HN 0.096 nan 8.230 nan 0.000 0.453 118 V N 7.883 127.825 119.914 0.046 0.000 2.443 118 V HA 0.426 4.546 4.120 0.000 0.000 0.272 118 V C -2.318 173.799 176.094 0.038 0.000 1.002 118 V CA -0.896 61.416 62.300 0.019 0.000 0.840 118 V CB 1.304 33.114 31.823 -0.023 0.000 1.042 118 V HN 0.719 nan 8.190 nan 0.000 0.446 119 P HA 0.690 nan 4.420 nan 0.000 0.296 119 P C -1.193 176.145 177.300 0.064 0.000 1.301 119 P CA -0.513 62.627 63.100 0.067 0.000 0.862 119 P CB 2.209 33.946 31.700 0.062 0.000 1.046 120 L N 1.657 122.928 121.223 0.081 0.000 2.424 120 L HA 0.537 4.877 4.340 0.000 0.000 0.258 120 L C -0.496 176.430 176.870 0.094 0.000 0.995 120 L CA -1.356 53.545 54.840 0.102 0.000 0.821 120 L CB 2.480 44.633 42.059 0.157 0.000 1.383 120 L HN 0.006 nan 8.230 nan 0.000 0.410 121 V N 2.657 122.623 119.914 0.086 0.000 2.350 121 V HA 0.324 4.444 4.120 0.000 0.000 0.276 121 V C -0.122 176.003 176.094 0.051 0.000 1.028 121 V CA -0.522 61.812 62.300 0.056 0.000 0.860 121 V CB 1.784 33.632 31.823 0.041 0.000 0.990 121 V HN 0.415 nan 8.190 nan 0.000 0.453 122 V N 4.764 124.693 119.914 0.026 0.000 2.370 122 V HA 0.369 4.490 4.120 0.000 0.000 0.279 122 V C -0.049 175.999 176.094 -0.077 0.000 1.029 122 V CA -0.743 61.542 62.300 -0.025 0.000 0.870 122 V CB 1.501 33.344 31.823 0.033 0.000 0.984 122 V HN 0.752 nan 8.190 nan 0.000 0.451 123 D N 3.781 124.105 120.400 -0.127 0.000 2.280 123 D HA 0.313 4.954 4.640 0.000 0.000 0.243 123 D C -0.453 175.738 176.300 -0.183 0.000 1.129 123 D CA -0.054 53.871 54.000 -0.126 0.000 0.848 123 D CB 2.316 43.047 40.800 -0.115 0.000 1.107 123 D HN 0.280 nan 8.370 nan 0.000 0.471 124 V N 4.343 124.144 119.914 -0.187 0.000 2.333 124 V HA 0.143 4.263 4.120 0.000 0.000 0.274 124 V C 1.279 177.191 176.094 -0.303 0.000 1.028 124 V CA -0.368 61.739 62.300 -0.321 0.000 0.851 124 V CB 1.152 32.867 31.823 -0.180 0.000 1.000 124 V HN 0.450 nan 8.190 nan 0.000 0.456 125 L N 2.877 123.868 121.223 -0.387 0.000 2.640 125 L HA 0.214 4.554 4.340 0.000 0.000 0.230 125 L C 1.154 177.896 176.870 -0.214 0.000 1.123 125 L CA 0.408 55.102 54.840 -0.242 0.000 0.900 125 L CB 0.399 42.343 42.059 -0.191 0.000 1.146 125 L HN 0.688 nan 8.230 nan 0.000 0.484 126 T N -0.268 114.115 114.554 -0.285 0.000 2.795 126 T HA 0.237 4.587 4.350 0.000 0.000 0.282 126 T C -0.061 174.565 174.700 -0.123 0.000 0.980 126 T CA -0.633 61.358 62.100 -0.181 0.000 1.012 126 T CB 1.071 69.831 68.868 -0.180 0.000 0.936 126 T HN 0.257 nan 8.240 nan 0.000 0.457 127 D N 3.221 123.577 120.400 -0.074 0.000 2.670 127 D HA 0.109 4.749 4.640 0.000 0.000 0.255 127 D C -0.036 176.245 176.300 -0.033 0.000 1.286 127 D CA -0.397 53.578 54.000 -0.043 0.000 0.830 127 D CB -0.673 40.108 40.800 -0.032 0.000 1.065 127 D HN 0.585 nan 8.370 nan 0.000 0.486 128 N N 1.104 119.778 118.700 -0.042 0.000 2.626 128 N HA 0.222 4.962 4.740 0.000 0.000 0.242 128 N C -2.008 173.460 175.510 -0.069 0.000 1.005 128 N CA -1.905 51.120 53.050 -0.042 0.000 0.905 128 N CB 1.545 40.015 38.487 -0.029 0.000 1.128 128 N HN -0.275 nan 8.380 nan 0.000 0.512 129 P HA -0.138 nan 4.420 nan 0.000 0.219 129 P C 0.292 177.498 177.300 -0.156 0.000 1.146 129 P CA 0.971 63.913 63.100 -0.263 0.000 0.808 129 P CB 0.268 31.634 31.700 -0.557 0.000 0.779 130 D N -0.871 119.478 120.400 -0.085 0.000 2.218 130 D HA -0.121 4.519 4.640 0.000 0.000 0.204 130 D C 1.276 177.572 176.300 -0.006 0.000 0.976 130 D CA 1.708 55.687 54.000 -0.035 0.000 0.853 130 D CB -0.762 40.026 40.800 -0.020 0.000 0.939 130 D HN 0.303 nan 8.370 nan 0.000 0.481 131 D N 0.142 120.538 120.400 -0.007 0.000 2.395 131 D HA 0.465 5.105 4.640 0.000 0.000 0.226 131 D C 0.639 176.968 176.300 0.048 0.000 1.146 131 D CA 0.053 54.067 54.000 0.024 0.000 0.830 131 D CB -0.219 40.594 40.800 0.022 0.000 0.958 131 D HN 0.222 nan 8.370 nan 0.000 0.501 132 A N 0.091 122.927 122.820 0.026 0.000 2.409 132 A HA 0.624 4.944 4.320 0.000 0.000 0.262 132 A C 0.713 178.324 177.584 0.046 0.000 1.113 132 A CA 0.156 52.200 52.037 0.013 0.000 0.790 132 A CB 0.088 19.027 19.000 -0.101 0.000 1.046 132 A HN 0.794 nan 8.150 nan 0.000 0.496 133 K N 2.478 122.891 120.400 0.022 0.000 2.274 133 K HA 0.637 4.957 4.320 0.000 0.000 0.262 133 K C -0.947 175.633 176.600 -0.034 0.000 0.961 133 K CA -0.575 55.752 56.287 0.066 0.000 0.833 133 K CB 0.608 33.131 32.500 0.039 0.000 1.102 133 K HN 0.539 nan 8.250 nan 0.000 0.436 134 F N 2.552 122.435 119.950 -0.111 0.000 2.445 134 F HA 0.204 4.731 4.527 0.000 0.000 0.359 134 F C 1.282 176.953 175.800 -0.215 0.000 1.101 134 F CA -0.612 57.286 58.000 -0.170 0.000 1.177 134 F CB 1.114 40.037 39.000 -0.128 0.000 1.110 134 F HN 0.699 nan 8.300 nan 0.000 0.522 135 N N 1.728 120.282 118.700 -0.243 0.000 2.475 135 N HA -0.067 4.673 4.740 0.000 0.000 0.267 135 N C 0.953 176.329 175.510 -0.224 0.000 1.169 135 N CA 0.251 53.125 53.050 -0.293 0.000 0.947 135 N CB 1.123 39.285 38.487 -0.542 0.000 1.061 135 N HN 0.677 nan 8.380 nan 0.000 0.466 136 S N 2.077 117.711 115.700 -0.111 0.000 2.595 136 S HA 0.142 4.612 4.470 0.000 0.000 0.235 136 S C 0.904 175.477 174.600 -0.045 0.000 0.974 136 S CA 0.293 58.466 58.200 -0.046 0.000 0.942 136 S CB -0.695 62.494 63.200 -0.019 0.000 0.766 136 S HN 0.977 nan 8.310 nan 0.000 0.536 137 G N 0.254 108.954 108.800 -0.166 0.000 2.592 137 G HA2 0.165 4.125 3.960 0.000 0.000 0.685 137 G HA3 0.165 4.125 3.960 0.000 0.000 0.685 137 G C -1.157 173.620 174.900 -0.206 0.000 1.278 137 G CA -0.979 44.037 45.100 -0.139 0.000 0.822 137 G HN 0.388 nan 8.290 nan 0.000 0.652 138 H N 0.327 119.369 119.070 -0.048 0.000 2.595 138 H HA 0.741 5.297 4.556 0.000 0.000 0.346 138 H C 1.292 176.357 175.328 -0.439 0.000 1.181 138 H CA -0.029 55.928 56.048 -0.152 0.000 1.242 138 H CB 1.807 31.495 29.762 -0.122 0.000 1.652 138 H HN 0.879 nan 8.280 nan 0.000 0.548 139 A N 1.335 124.054 122.820 -0.168 0.000 2.067 139 A HA 0.187 4.507 4.320 0.000 0.000 0.217 139 A C 1.294 178.722 177.584 -0.260 0.000 1.156 139 A CA 1.138 53.009 52.037 -0.278 0.000 0.683 139 A CB -0.169 18.812 19.000 -0.031 0.000 0.808 139 A HN 0.664 nan 8.150 nan 0.000 0.455 140 G N -1.196 107.479 108.800 -0.208 0.000 3.013 140 G HA2 0.476 4.436 3.960 0.000 0.000 0.278 140 G HA3 0.476 4.436 3.960 0.000 0.000 0.278 140 G C -0.775 173.926 174.900 -0.332 0.000 1.353 140 G CA -0.733 44.218 45.100 -0.248 0.000 1.043 140 G HN 0.153 nan 8.290 nan 0.000 0.523 141 N N -0.072 118.304 118.700 -0.539 0.000 2.408 141 N HA 0.383 5.123 4.740 0.000 0.000 0.260 141 N C -0.600 174.504 175.510 -0.676 0.000 1.242 141 N CA -0.052 52.589 53.050 -0.682 0.000 0.959 141 N CB 1.699 39.749 38.487 -0.727 0.000 1.201 141 N HN 0.632 nan 8.380 nan 0.000 0.511 142 E N -0.021 119.886 120.200 -0.488 0.000 2.321 142 E HA 0.307 4.658 4.350 0.000 0.000 0.278 142 E C -1.786 174.888 176.600 0.124 0.000 0.902 142 E CA -0.492 55.851 56.400 -0.096 0.000 0.758 142 E CB 1.472 31.101 29.700 -0.119 0.000 1.213 142 E HN 0.357 nan 8.360 nan 0.000 0.426 143 F N 4.951 125.052 119.950 0.252 0.000 2.495 143 F HA 0.637 5.164 4.527 0.000 0.000 0.327 143 F C -1.958 173.919 175.800 0.128 0.000 1.103 143 F CA -0.509 57.631 58.000 0.233 0.000 0.949 143 F CB 0.799 39.947 39.000 0.247 0.000 1.142 143 F HN 0.360 nan 8.300 nan 0.000 0.457 144 L N 6.256 126.926 121.223 -0.923 0.000 2.371 144 L HA 0.584 4.924 4.340 0.000 0.000 0.262 144 L C -1.572 174.810 176.870 -0.813 0.000 1.006 144 L CA -0.715 53.704 54.840 -0.702 0.000 0.818 144 L CB 2.187 44.019 42.059 -0.378 0.000 1.354 144 L HN 0.668 nan 8.230 nan 0.000 0.415 145 F N 1.399 121.003 119.950 -0.577 0.000 2.561 145 F HA 0.660 5.187 4.527 0.000 0.000 0.313 145 F C -0.850 174.833 175.800 -0.195 0.000 1.126 145 F CA -0.859 56.950 58.000 -0.318 0.000 0.918 145 F CB 1.622 40.544 39.000 -0.130 0.000 1.199 145 F HN 0.074 nan 8.300 nan 0.000 0.444 146 V N 8.186 127.688 119.914 -0.687 0.000 2.387 146 V HA 0.091 4.211 4.120 0.000 0.000 0.260 146 V C 1.098 176.857 176.094 -0.558 0.000 1.054 146 V CA 0.110 62.119 62.300 -0.485 0.000 0.967 146 V CB 0.719 32.316 31.823 -0.375 0.000 1.036 146 V HN 0.951 nan 8.190 nan 0.000 0.481 147 L N 3.328 124.433 121.223 -0.197 0.000 2.068 147 L HA 0.171 4.511 4.340 0.000 0.000 0.204 147 L C 1.001 177.842 176.870 -0.048 0.000 1.076 147 L CA 1.376 56.211 54.840 -0.007 0.000 0.753 147 L CB 0.337 42.446 42.059 0.083 0.000 0.910 147 L HN 0.660 nan 8.230 nan 0.000 0.439 148 E N -2.380 117.775 120.200 -0.075 0.000 2.383 148 E HA 0.453 4.804 4.350 0.000 0.000 0.275 148 E C -0.285 176.272 176.600 -0.073 0.000 0.918 148 E CA -0.033 56.331 56.400 -0.060 0.000 0.764 148 E CB 2.190 31.869 29.700 -0.035 0.000 1.252 148 E HN 0.177 nan 8.360 nan 0.000 0.449 149 G N 1.870 110.635 108.800 -0.059 0.000 2.601 149 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 149 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 149 G C -0.483 174.382 174.900 -0.059 0.000 1.294 149 G CA 0.256 45.325 45.100 -0.052 0.000 0.912 149 G HN 0.605 nan 8.290 nan 0.000 0.574 150 E N -0.734 119.442 120.200 -0.040 0.000 2.234 150 E HA 0.573 4.923 4.350 0.000 0.000 0.266 150 E C -0.438 176.161 176.600 -0.002 0.000 0.877 150 E CA -1.027 55.355 56.400 -0.030 0.000 0.758 150 E CB 0.956 30.647 29.700 -0.015 0.000 1.170 150 E HN 0.433 nan 8.360 nan 0.000 0.415 151 I N 3.373 123.947 120.570 0.006 0.000 2.437 151 I HA 0.194 4.364 4.170 0.000 0.000 0.298 151 I C -0.347 175.861 176.117 0.153 0.000 0.984 151 I CA -0.517 60.829 61.300 0.077 0.000 1.214 151 I CB 1.433 39.458 38.000 0.043 0.000 1.365 151 I HN 0.709 nan 8.210 nan 0.000 0.469 152 H N 6.602 125.744 119.070 0.120 0.000 2.661 152 H HA 0.409 4.965 4.556 0.000 0.000 0.290 152 H C -0.470 174.968 175.328 0.183 0.000 1.082 152 H CA -0.526 55.594 56.048 0.121 0.000 1.234 152 H CB 1.077 30.883 29.762 0.074 0.000 1.387 152 H HN 0.576 nan 8.280 nan 0.000 0.476 153 M N 5.019 124.851 119.600 0.386 0.000 2.367 153 M HA 0.398 4.878 4.480 0.000 0.000 0.339 153 M C -1.417 175.076 176.300 0.321 0.000 1.177 153 M CA -0.375 55.144 55.300 0.364 0.000 1.068 153 M CB 0.760 33.634 32.600 0.458 0.000 1.602 153 M HN 0.531 nan 8.290 nan 0.000 0.457 154 K N 3.838 124.298 120.400 0.100 0.000 2.469 154 K HA 0.663 4.983 4.320 0.000 0.000 0.254 154 K C -1.889 174.834 176.600 0.204 0.000 0.939 154 K CA -0.611 55.739 56.287 0.105 0.000 0.812 154 K CB 2.271 34.758 32.500 -0.020 0.000 1.301 154 K HN 0.838 nan 8.250 nan 0.000 0.433 155 W N -0.001 121.372 121.300 0.121 0.000 2.959 155 W HA 0.641 5.301 4.660 0.000 0.000 0.358 155 W C -0.023 176.634 176.519 0.231 0.000 1.228 155 W CA -0.106 57.353 57.345 0.190 0.000 1.183 155 W CB -0.062 29.438 29.460 0.068 0.000 1.467 155 W HN 0.880 nan 8.180 nan 0.000 0.578 156 G N 1.076 110.136 108.800 0.433 0.000 2.509 156 G HA2 -0.227 3.733 3.960 0.000 0.000 0.256 156 G HA3 -0.227 3.733 3.960 0.000 0.000 0.256 156 G C -0.752 174.180 174.900 0.054 0.000 1.152 156 G CA 0.416 45.631 45.100 0.192 0.000 0.951 156 G HN 1.131 nan 8.290 nan 0.000 0.559 157 D N 1.638 122.004 120.400 -0.056 0.000 2.338 157 D HA 0.407 5.047 4.640 0.000 0.000 0.255 157 D C 1.831 177.949 176.300 -0.302 0.000 1.237 157 D CA 0.513 54.423 54.000 -0.149 0.000 0.883 157 D CB 0.895 41.628 40.800 -0.112 0.000 1.087 157 D HN 0.747 nan 8.370 nan 0.000 0.485 158 K N 2.147 122.203 120.400 -0.573 0.000 2.218 158 K HA -0.257 4.063 4.320 0.000 0.000 0.205 158 K C 1.565 177.888 176.600 -0.462 0.000 1.046 158 K CA 1.834 57.522 56.287 -0.999 0.000 0.933 158 K CB -0.267 31.625 32.500 -1.013 0.000 0.728 158 K HN 0.341 nan 8.250 nan 0.000 0.454 159 E N 1.595 121.629 120.200 -0.277 0.000 2.299 159 E HA -0.046 4.304 4.350 0.000 0.000 0.193 159 E C 0.478 177.010 176.600 -0.114 0.000 0.998 159 E CA 0.950 57.253 56.400 -0.161 0.000 0.851 159 E CB -0.215 29.410 29.700 -0.126 0.000 0.795 159 E HN 0.543 nan 8.360 nan 0.000 0.492 160 N N 0.014 118.643 118.700 -0.119 0.000 2.785 160 N HA 0.160 4.900 4.740 0.000 0.000 0.224 160 N C -3.119 172.326 175.510 -0.108 0.000 1.448 160 N CA -1.433 51.563 53.050 -0.089 0.000 0.748 160 N CB 1.589 40.030 38.487 -0.076 0.000 1.385 160 N HN 0.079 nan 8.380 nan 0.000 0.538 161 P HA 0.285 nan 4.420 nan 0.000 0.276 161 P C -0.634 176.507 177.300 -0.266 0.000 1.252 161 P CA -0.368 62.657 63.100 -0.125 0.000 0.802 161 P CB 1.144 32.891 31.700 0.078 0.000 1.035 162 K N 1.470 121.522 120.400 -0.580 0.000 2.154 162 K HA 0.371 4.691 4.320 0.000 0.000 0.264 162 K C 0.428 176.465 176.600 -0.939 0.000 1.008 162 K CA -0.107 55.609 56.287 -0.952 0.000 0.937 162 K CB 0.764 32.177 32.500 -1.811 0.000 1.002 162 K HN 0.530 nan 8.250 nan 0.000 0.469 163 E N -0.307 119.502 120.200 -0.651 0.000 2.429 163 E HA 0.735 5.085 4.350 0.000 0.000 0.276 163 E C -1.449 175.137 176.600 -0.024 0.000 0.953 163 E CA -1.191 55.077 56.400 -0.220 0.000 0.787 163 E CB 2.318 31.991 29.700 -0.045 0.000 1.307 163 E HN 0.543 nan 8.360 nan 0.000 0.458 164 A N 1.716 124.594 122.820 0.095 0.000 2.555 164 A HA 0.450 4.770 4.320 0.000 0.000 0.297 164 A C -1.824 175.733 177.584 -0.044 0.000 1.060 164 A CA -0.682 51.416 52.037 0.102 0.000 0.710 164 A CB 1.065 20.260 19.000 0.324 0.000 1.282 164 A HN 0.358 nan 8.150 nan 0.000 0.399 165 L N 2.721 123.886 121.223 -0.096 0.000 2.264 165 L HA 0.493 4.833 4.340 0.000 0.000 0.289 165 L C -0.769 176.087 176.870 -0.024 0.000 1.044 165 L CA -0.001 54.777 54.840 -0.104 0.000 0.807 165 L CB 0.593 42.584 42.059 -0.113 0.000 1.192 165 L HN 0.663 nan 8.230 nan 0.000 0.425 166 L N 6.931 128.150 121.223 -0.006 0.000 2.345 166 L HA 0.452 4.792 4.340 0.000 0.000 0.274 166 L C -2.065 174.772 176.870 -0.055 0.000 0.999 166 L CA -1.564 53.264 54.840 -0.022 0.000 0.849 166 L CB 1.987 44.038 42.059 -0.012 0.000 1.220 166 L HN 0.377 nan 8.230 nan 0.000 0.422 167 P HA 0.079 nan 4.420 nan 0.000 0.274 167 P C -0.191 177.028 177.300 -0.135 0.000 1.256 167 P CA -0.324 62.730 63.100 -0.076 0.000 0.795 167 P CB 0.571 32.238 31.700 -0.054 0.000 1.038 168 T N 0.694 115.166 114.554 -0.137 0.000 2.905 168 T HA 0.266 4.616 4.350 0.000 0.000 0.299 168 T C 1.416 175.963 174.700 -0.255 0.000 1.024 168 T CA 1.919 63.897 62.100 -0.202 0.000 1.151 168 T CB -0.683 68.112 68.868 -0.122 0.000 0.987 168 T HN 0.835 nan 8.240 nan 0.000 0.535 169 G N 1.735 110.222 108.800 -0.521 0.000 2.213 169 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 169 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 169 G C 0.327 174.997 174.900 -0.384 0.000 0.991 169 G CA 0.016 44.827 45.100 -0.482 0.000 0.629 169 G HN 1.169 nan 8.290 nan 0.000 0.517 170 A N 0.136 122.755 122.820 -0.335 0.000 2.366 170 A HA 0.764 5.084 4.320 0.000 0.000 0.249 170 A C 0.776 178.251 177.584 -0.181 0.000 1.084 170 A CA 1.151 53.086 52.037 -0.171 0.000 0.794 170 A CB 0.514 19.441 19.000 -0.122 0.000 1.034 170 A HN 2.015 nan 8.150 nan 0.000 0.491 171 S N -0.010 115.678 115.700 -0.020 0.000 2.570 171 S HA 0.865 5.336 4.470 0.000 0.000 0.286 171 S C -0.734 173.861 174.600 -0.007 0.000 1.099 171 S CA -0.772 57.435 58.200 0.011 0.000 0.913 171 S CB 1.380 64.754 63.200 0.291 0.000 1.085 171 S HN 0.603 nan 8.310 nan 0.000 0.480 172 M N 1.787 121.333 119.600 -0.089 0.000 2.575 172 M HA 0.658 5.138 4.480 0.000 0.000 0.284 172 M C -1.421 174.925 176.300 0.077 0.000 1.253 172 M CA -0.384 54.901 55.300 -0.024 0.000 0.861 172 M CB 1.819 34.363 32.600 -0.094 0.000 1.733 172 M HN 0.789 nan 8.290 nan 0.000 0.462 173 F N 1.077 121.002 119.950 -0.043 0.000 2.529 173 F HA 0.895 5.422 4.527 0.000 0.000 0.320 173 F C -1.734 173.999 175.800 -0.111 0.000 1.118 173 F CA -0.875 57.141 58.000 0.025 0.000 0.915 173 F CB 1.393 40.450 39.000 0.094 0.000 1.161 173 F HN 0.323 nan 8.300 nan 0.000 0.445 174 V N 5.644 124.997 119.914 -0.935 0.000 2.407 174 V HA 0.288 4.408 4.120 0.000 0.000 0.291 174 V C -0.185 175.290 176.094 -1.033 0.000 1.018 174 V CA -0.863 60.955 62.300 -0.802 0.000 0.842 174 V CB 1.383 32.803 31.823 -0.672 0.000 0.996 174 V HN 0.847 nan 8.190 nan 0.000 0.426 175 E N 3.421 123.225 120.200 -0.659 0.000 2.392 175 E HA 0.196 4.547 4.350 0.000 0.000 0.259 175 E C 0.278 176.736 176.600 -0.237 0.000 1.108 175 E CA -0.526 55.666 56.400 -0.347 0.000 0.916 175 E CB 0.787 30.510 29.700 0.039 0.000 0.989 175 E HN 0.866 nan 8.360 nan 0.000 0.432 176 E N 3.237 123.326 120.200 -0.184 0.000 2.534 176 E HA -0.199 4.151 4.350 0.000 0.000 0.264 176 E C -0.420 176.082 176.600 -0.163 0.000 0.981 176 E CA 0.144 56.393 56.400 -0.251 0.000 0.948 176 E CB 0.155 29.696 29.700 -0.265 0.000 0.934 176 E HN 0.682 nan 8.360 nan 0.000 0.459 177 H N -1.281 117.788 119.070 -0.001 0.000 3.395 177 H HA -0.149 4.407 4.556 0.000 0.000 0.222 177 H C -0.531 174.806 175.328 0.015 0.000 1.099 177 H CA 0.919 56.968 56.048 0.003 0.000 1.182 177 H CB -1.951 27.817 29.762 0.010 0.000 1.188 177 H HN 0.373 nan 8.280 nan 0.000 0.317 178 V N 4.093 124.049 119.914 0.069 0.000 2.408 178 V HA 0.191 4.311 4.120 0.000 0.000 0.267 178 V C -1.496 174.715 176.094 0.195 0.000 1.047 178 V CA -1.056 61.313 62.300 0.115 0.000 0.937 178 V CB 1.549 33.406 31.823 0.056 0.000 0.999 178 V HN -0.007 nan 8.190 nan 0.000 0.472 179 P HA 0.223 nan 4.420 nan 0.000 0.271 179 P C -0.922 176.592 177.300 0.356 0.000 1.216 179 P CA 0.341 63.570 63.100 0.215 0.000 0.776 179 P CB 0.560 32.376 31.700 0.192 0.000 0.881 180 H N 0.249 119.323 119.070 0.006 0.000 3.064 180 H HA 0.794 5.351 4.556 0.000 0.000 0.352 180 H C -1.895 173.038 175.328 -0.658 0.000 1.260 180 H CA -1.212 54.676 56.048 -0.266 0.000 1.160 180 H CB 1.266 30.850 29.762 -0.296 0.000 1.879 180 H HN 0.571 nan 8.280 nan 0.000 0.544 181 A N 1.447 123.658 122.820 -1.016 0.000 2.556 181 A HA 0.758 5.079 4.320 0.000 0.000 0.294 181 A C -2.001 175.035 177.584 -0.912 0.000 1.091 181 A CA -0.714 50.742 52.037 -0.968 0.000 0.704 181 A CB 1.756 20.058 19.000 -1.164 0.000 1.300 181 A HN 0.401 nan 8.150 nan 0.000 0.406 182 F N -0.518 119.424 119.950 -0.013 0.000 2.601 182 F HA 0.799 5.327 4.527 0.000 0.000 0.309 182 F C 0.390 176.282 175.800 0.154 0.000 1.089 182 F CA -0.303 57.758 58.000 0.102 0.000 0.940 182 F CB 2.776 41.867 39.000 0.152 0.000 1.273 182 F HN 0.572 nan 8.300 nan 0.000 0.450 183 T N 0.593 115.325 114.554 0.297 0.000 2.843 183 T HA 0.753 5.103 4.350 0.000 0.000 0.302 183 T C -0.984 173.782 174.700 0.110 0.000 1.232 183 T CA -0.553 61.622 62.100 0.125 0.000 1.009 183 T CB 1.826 70.712 68.868 0.030 0.000 1.254 183 T HN 0.806 nan 8.240 nan 0.000 0.504 184 A N 1.180 124.013 122.820 0.021 0.000 2.332 184 A HA 0.786 5.107 4.320 0.000 0.000 0.258 184 A C 0.614 178.239 177.584 0.068 0.000 1.087 184 A CA -0.130 51.922 52.037 0.025 0.000 0.802 184 A CB -0.155 18.828 19.000 -0.027 0.000 1.042 184 A HN 1.158 nan 8.150 nan 0.000 0.489 185 A N 0.864 123.732 122.820 0.081 0.000 2.498 185 A HA 0.401 4.721 4.320 0.000 0.000 0.239 185 A C 0.648 178.274 177.584 0.071 0.000 1.068 185 A CA 0.119 52.224 52.037 0.114 0.000 0.766 185 A CB -0.268 18.775 19.000 0.072 0.000 1.003 185 A HN 0.950 nan 8.150 nan 0.000 0.497 186 K N 1.682 122.135 120.400 0.089 0.000 2.476 186 K HA 0.158 4.478 4.320 0.000 0.000 0.273 186 K C 1.253 177.867 176.600 0.024 0.000 1.056 186 K CA 1.591 57.904 56.287 0.043 0.000 1.150 186 K CB -0.576 31.956 32.500 0.053 0.000 0.838 186 K HN 1.906 nan 8.250 nan 0.000 0.486 187 G N 3.072 111.876 108.800 0.007 0.000 2.187 187 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 187 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 187 G C 0.587 175.486 174.900 -0.003 0.000 1.000 187 G CA 1.025 46.125 45.100 -0.000 0.000 0.718 187 G HN 0.899 nan 8.290 nan 0.000 0.519 188 T N -2.927 111.626 114.554 -0.003 0.000 3.086 188 T HA 0.478 4.828 4.350 0.000 0.000 0.250 188 T C 2.370 177.059 174.700 -0.019 0.000 1.074 188 T CA 1.360 63.455 62.100 -0.008 0.000 0.988 188 T CB 0.527 69.393 68.868 -0.004 0.000 0.988 188 T HN 2.140 nan 8.240 nan 0.000 0.530 189 G N 1.812 110.597 108.800 -0.025 0.000 5.155 189 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 189 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 189 G C 0.298 175.166 174.900 -0.053 0.000 1.409 189 G CA 0.553 45.631 45.100 -0.036 0.000 0.927 189 G HN 1.751 nan 8.290 nan 0.000 0.710 190 S N -0.619 115.048 115.700 -0.054 0.000 2.625 190 S HA 0.998 5.468 4.470 0.000 0.000 0.271 190 S C -0.535 174.027 174.600 -0.064 0.000 1.161 190 S CA 0.490 58.646 58.200 -0.074 0.000 0.820 190 S CB 1.675 64.827 63.200 -0.080 0.000 1.137 190 S HN 2.502 nan 8.310 nan 0.000 0.470 191 A N 0.808 123.581 122.820 -0.078 0.000 2.583 191 A HA 0.913 5.233 4.320 0.000 0.000 0.289 191 A C -1.628 175.906 177.584 -0.083 0.000 1.151 191 A CA -0.965 51.029 52.037 -0.071 0.000 0.695 191 A CB 1.519 20.483 19.000 -0.060 0.000 1.290 191 A HN 0.815 nan 8.150 nan 0.000 0.419 192 K N -0.753 119.598 120.400 -0.081 0.000 2.468 192 K HA 0.725 5.046 4.320 0.000 0.000 0.252 192 K C -1.098 175.446 176.600 -0.093 0.000 0.932 192 K CA -0.290 55.952 56.287 -0.076 0.000 0.794 192 K CB 2.033 34.506 32.500 -0.046 0.000 1.241 192 K HN 1.121 nan 8.250 nan 0.000 0.428 193 L N 2.384 123.547 121.223 -0.100 0.000 2.354 193 L HA 0.743 5.084 4.340 0.000 0.000 0.264 193 L C -0.567 176.276 176.870 -0.045 0.000 1.008 193 L CA -0.993 53.771 54.840 -0.127 0.000 0.819 193 L CB 1.162 43.059 42.059 -0.271 0.000 1.339 193 L HN 0.697 nan 8.230 nan 0.000 0.420 194 I N 2.222 122.795 120.570 0.005 0.000 2.339 194 I HA 0.680 4.850 4.170 0.000 0.000 0.290 194 I C 0.511 176.624 176.117 -0.006 0.000 0.994 194 I CA -0.675 60.656 61.300 0.052 0.000 1.191 194 I CB 1.666 39.745 38.000 0.131 0.000 1.343 194 I HN 0.871 nan 8.210 nan 0.000 0.458 195 A N 6.724 129.557 122.820 0.021 0.000 2.318 195 A HA 0.738 5.058 4.320 0.000 0.000 0.317 195 A C -0.756 176.886 177.584 0.096 0.000 1.159 195 A CA -0.466 51.583 52.037 0.020 0.000 0.799 195 A CB 1.208 20.231 19.000 0.038 0.000 1.194 195 A HN 0.445 nan 8.150 nan 0.000 0.479 196 V N 4.640 124.656 119.914 0.170 0.000 2.304 196 V HA 0.256 4.376 4.120 0.000 0.000 0.278 196 V C -0.198 176.078 176.094 0.304 0.000 1.018 196 V CA -0.888 61.554 62.300 0.238 0.000 0.814 196 V CB 0.923 32.939 31.823 0.322 0.000 1.021 196 V HN 0.884 nan 8.190 nan 0.000 0.440 197 N N 4.749 123.549 118.700 0.167 0.000 2.479 197 N HA 0.699 5.439 4.740 0.000 0.000 0.285 197 N C -0.750 174.890 175.510 0.216 0.000 1.075 197 N CA 0.011 53.105 53.050 0.073 0.000 0.967 197 N CB 2.274 40.673 38.487 -0.147 0.000 1.137 197 N HN 0.638 nan 8.380 nan 0.000 0.472 198 F N 0.000 119.935 119.950 -0.025 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 198 F CB 0.000 39.014 39.000 0.023 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574