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 2xsh_1_F DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.811 175.800 0.018 0.000 0.967 9 F CA 0.000 57.925 58.000 -0.124 0.000 1.383 9 F CB 0.000 38.727 39.000 -0.455 0.000 1.145 10 K N 0.318 120.808 120.400 0.149 0.000 2.318 10 K HA 0.541 4.881 4.320 0.035 0.000 0.243 10 K C 0.347 177.044 176.600 0.162 0.000 1.047 10 K CA -0.351 56.012 56.287 0.127 0.000 0.937 10 K CB 0.393 32.920 32.500 0.045 0.000 1.225 10 K HN 0.231 nan 8.250 nan 0.000 0.506 11 T N 1.596 116.229 114.554 0.133 0.000 2.891 11 T HA -0.067 4.303 4.350 0.035 0.000 0.296 11 T C -0.050 174.763 174.700 0.187 0.000 1.025 11 T CA 0.232 62.440 62.100 0.180 0.000 1.149 11 T CB -0.269 68.677 68.868 0.129 0.000 1.007 11 T HN 0.256 nan 8.240 nan 0.000 0.528 12 F N 3.243 123.295 119.950 0.170 0.000 2.602 12 F HA 0.031 4.579 4.527 0.036 0.000 0.385 12 F C 1.052 176.899 175.800 0.079 0.000 1.063 12 F CA -0.450 57.651 58.000 0.168 0.000 1.233 12 F CB 0.199 39.343 39.000 0.241 0.000 1.067 12 F HN 0.563 nan 8.300 nan 0.000 0.564 13 E N 7.652 127.478 120.200 -0.623 0.000 1.852 13 E HA -0.006 4.364 4.350 0.035 0.000 0.276 13 E C -0.920 175.321 176.600 -0.599 0.000 1.163 13 E CA -0.371 55.663 56.400 -0.610 0.000 1.117 13 E CB -0.272 29.156 29.700 -0.453 0.000 1.124 13 E HN 0.550 nan 8.360 nan 0.000 0.458 14 W N 3.045 124.231 121.300 -0.189 0.000 2.181 14 W HA 0.252 4.933 4.660 0.035 0.000 0.335 14 W C -2.180 174.335 176.519 -0.007 0.000 1.310 14 W CA -2.490 54.865 57.345 0.016 0.000 1.226 14 W CB -0.370 29.204 29.460 0.190 0.000 1.155 14 W HN 0.130 nan 8.180 nan 0.000 0.565 15 P HA 0.077 nan 4.420 nan 0.000 0.275 15 P C 0.502 177.955 177.300 0.254 0.000 1.228 15 P CA -0.131 63.069 63.100 0.166 0.000 0.786 15 P CB 1.627 33.419 31.700 0.154 0.000 0.927 16 S N 1.174 116.966 115.700 0.153 0.000 2.359 16 S HA -0.183 4.308 4.470 0.035 0.000 0.222 16 S C 0.989 175.683 174.600 0.157 0.000 1.038 16 S CA 1.348 59.646 58.200 0.162 0.000 1.051 16 S CB -0.448 62.804 63.200 0.087 0.000 0.944 16 S HN 0.559 nan 8.310 nan 0.000 0.433 17 K N 1.933 122.403 120.400 0.116 0.000 2.312 17 K HA 0.436 4.776 4.320 0.035 0.000 0.287 17 K C -0.196 176.469 176.600 0.108 0.000 1.062 17 K CA -0.373 55.972 56.287 0.096 0.000 0.934 17 K CB 0.529 33.073 32.500 0.073 0.000 1.027 17 K HN 0.250 nan 8.250 nan 0.000 0.478 18 A N 3.521 126.396 122.820 0.092 0.000 2.507 18 A HA 0.320 4.661 4.320 0.035 0.000 0.235 18 A C 0.147 177.774 177.584 0.073 0.000 1.070 18 A CA 0.179 52.264 52.037 0.080 0.000 0.768 18 A CB 0.086 19.113 19.000 0.045 0.000 1.011 18 A HN 0.943 nan 8.150 nan 0.000 0.502 19 A N 1.466 124.328 122.820 0.070 0.000 2.555 19 A HA 0.465 4.805 4.320 0.035 0.000 0.233 19 A C 1.103 178.705 177.584 0.029 0.000 1.060 19 A CA 0.337 52.404 52.037 0.050 0.000 0.759 19 A CB -0.515 18.494 19.000 0.016 0.000 0.995 19 A HN 1.999 nan 8.150 nan 0.000 0.506 20 G N -0.040 108.776 108.800 0.027 0.000 2.554 20 G HA2 0.321 4.302 3.960 0.035 0.000 0.238 20 G HA3 0.321 4.302 3.960 0.035 0.000 0.238 20 G C 0.923 175.823 174.900 0.001 0.000 1.259 20 G CA -0.266 44.845 45.100 0.018 0.000 0.843 20 G HN 0.756 nan 8.290 nan 0.000 0.582 21 L N 0.838 122.063 121.223 0.004 0.000 2.043 21 L HA -0.185 4.176 4.340 0.035 0.000 0.212 21 L C 2.876 179.742 176.870 -0.008 0.000 1.075 21 L CA 1.832 56.672 54.840 -0.000 0.000 0.752 21 L CB -0.387 41.676 42.059 0.006 0.000 0.891 21 L HN 0.617 nan 8.230 nan 0.000 0.432 22 E N 0.022 120.220 120.200 -0.004 0.000 2.077 22 E HA -0.246 4.124 4.350 0.035 0.000 0.193 22 E C 1.974 178.559 176.600 -0.025 0.000 0.989 22 E CA 1.127 57.524 56.400 -0.006 0.000 0.800 22 E CB -0.298 29.404 29.700 0.004 0.000 0.746 22 E HN 0.256 nan 8.360 nan 0.000 0.452 23 L N 0.929 122.125 121.223 -0.045 0.000 2.027 23 L HA -0.199 4.162 4.340 0.035 0.000 0.206 23 L C 2.362 179.140 176.870 -0.153 0.000 1.074 23 L CA 1.839 56.609 54.840 -0.116 0.000 0.745 23 L CB -0.608 41.363 42.059 -0.147 0.000 0.898 23 L HN 0.038 nan 8.230 nan 0.000 0.433 24 Q N 0.191 119.930 119.800 -0.102 0.000 2.045 24 Q HA -0.311 4.050 4.340 0.035 0.000 0.206 24 Q C 2.165 178.110 176.000 -0.091 0.000 0.991 24 Q CA 2.550 58.299 55.803 -0.090 0.000 0.851 24 Q CB -0.607 28.106 28.738 -0.041 0.000 0.911 24 Q HN 0.677 nan 8.270 nan 0.000 0.418 25 N N -0.441 118.226 118.700 -0.056 0.000 2.084 25 N HA -0.181 4.580 4.740 0.035 0.000 0.190 25 N C 1.473 176.946 175.510 -0.061 0.000 1.030 25 N CA 1.749 54.773 53.050 -0.043 0.000 0.849 25 N CB -0.091 38.391 38.487 -0.008 0.000 1.012 25 N HN 0.391 nan 8.380 nan 0.000 0.423 26 E N -0.382 119.796 120.200 -0.037 0.000 2.118 26 E HA -0.150 4.221 4.350 0.035 0.000 0.195 26 E C 1.885 178.477 176.600 -0.014 0.000 0.992 26 E CA 1.089 57.513 56.400 0.039 0.000 0.804 26 E CB -0.059 29.720 29.700 0.132 0.000 0.741 26 E HN 0.495 nan 8.360 nan 0.000 0.458 27 I N 0.761 121.189 120.570 -0.237 0.000 2.406 27 I HA -0.189 4.002 4.170 0.035 0.000 0.249 27 I C 2.096 177.990 176.117 -0.372 0.000 1.122 27 I CA 0.798 61.800 61.300 -0.496 0.000 1.431 27 I CB -0.106 37.502 38.000 -0.652 0.000 1.087 27 I HN 0.088 nan 8.210 nan 0.000 0.424 28 E N 0.524 120.555 120.200 -0.281 0.000 2.058 28 E HA -0.263 4.108 4.350 0.035 0.000 0.194 28 E C 2.181 178.294 176.600 -0.812 0.000 0.997 28 E CA 1.055 57.190 56.400 -0.441 0.000 0.801 28 E CB -0.104 29.371 29.700 -0.375 0.000 0.746 28 E HN 0.427 nan 8.360 nan 0.000 0.450 29 Q N 0.096 119.616 119.800 -0.466 0.000 2.135 29 Q HA -0.185 4.176 4.340 0.035 0.000 0.204 29 Q C 2.069 178.021 176.000 -0.078 0.000 0.981 29 Q CA 1.105 56.767 55.803 -0.236 0.000 0.856 29 Q CB -0.494 28.229 28.738 -0.025 0.000 0.902 29 Q HN 0.319 nan 8.270 nan 0.000 0.425 30 F N 0.613 120.455 119.950 -0.179 0.000 2.065 30 F HA -0.308 4.241 4.527 0.036 0.000 0.298 30 F C 1.935 177.701 175.800 -0.056 0.000 1.112 30 F CA 1.473 59.404 58.000 -0.113 0.000 1.212 30 F CB -0.470 38.380 39.000 -0.251 0.000 0.975 30 F HN 0.001 nan 8.300 nan 0.000 0.476 31 Y N -0.405 119.843 120.300 -0.088 0.000 2.224 31 Y HA -0.239 4.332 4.550 0.036 0.000 0.289 31 Y C 2.428 178.338 175.900 0.016 0.000 1.146 31 Y CA 1.365 59.412 58.100 -0.088 0.000 1.182 31 Y CB -1.429 37.045 38.460 0.022 0.000 0.983 31 Y HN 0.154 nan 8.280 nan 0.000 0.524 32 Y N -0.279 120.091 120.300 0.116 0.000 2.200 32 Y HA -0.176 4.396 4.550 0.037 0.000 0.290 32 Y C 2.448 178.340 175.900 -0.013 0.000 1.137 32 Y CA 0.761 58.892 58.100 0.052 0.000 1.163 32 Y CB -1.141 37.353 38.460 0.055 0.000 0.988 32 Y HN 0.052 nan 8.280 nan 0.000 0.518 33 R N 0.126 120.682 120.500 0.092 0.000 2.073 33 R HA -0.174 4.187 4.340 0.035 0.000 0.234 33 R C 2.254 178.505 176.300 -0.082 0.000 1.134 33 R CA 1.516 57.608 56.100 -0.014 0.000 0.952 33 R CB -0.420 29.846 30.300 -0.057 0.000 0.850 33 R HN 0.398 nan 8.270 nan 0.000 0.433 34 E N 0.761 120.838 120.200 -0.205 0.000 2.058 34 E HA -0.231 4.140 4.350 0.035 0.000 0.194 34 E C 1.979 178.517 176.600 -0.103 0.000 0.997 34 E CA 1.354 57.662 56.400 -0.153 0.000 0.801 34 E CB -0.063 29.502 29.700 -0.224 0.000 0.746 34 E HN 0.375 nan 8.360 nan 0.000 0.450 35 A N 1.027 123.802 122.820 -0.074 0.000 1.940 35 A HA -0.234 4.106 4.320 0.035 0.000 0.219 35 A C 2.144 179.672 177.584 -0.093 0.000 1.176 35 A CA 1.488 53.447 52.037 -0.131 0.000 0.631 35 A CB -0.481 18.540 19.000 0.036 0.000 0.814 35 A HN 0.275 nan 8.150 nan 0.000 0.446 36 Q N -0.472 119.325 119.800 -0.005 0.000 2.079 36 Q HA -0.064 4.297 4.340 0.035 0.000 0.200 36 Q C 2.229 178.259 176.000 0.050 0.000 0.974 36 Q CA 1.135 56.982 55.803 0.073 0.000 0.840 36 Q CB -0.379 28.393 28.738 0.056 0.000 0.898 36 Q HN 0.748 nan 8.270 nan 0.000 0.430 37 L N 0.177 121.380 121.223 -0.033 0.000 1.989 37 L HA -0.237 4.124 4.340 0.035 0.000 0.211 37 L C 2.504 179.261 176.870 -0.188 0.000 1.071 37 L CA 1.143 55.944 54.840 -0.065 0.000 0.749 37 L CB -0.644 41.417 42.059 0.003 0.000 0.890 37 L HN 0.209 nan 8.230 nan 0.000 0.431 38 L N -0.513 120.533 121.223 -0.295 0.000 2.017 38 L HA -0.236 4.124 4.340 0.035 0.000 0.208 38 L C 2.176 178.876 176.870 -0.282 0.000 1.073 38 L CA 1.212 55.793 54.840 -0.432 0.000 0.745 38 L CB -0.670 40.965 42.059 -0.707 0.000 0.894 38 L HN 0.302 nan 8.230 nan 0.000 0.432 39 D N -1.416 118.868 120.400 -0.193 0.000 2.310 39 D HA -0.129 4.532 4.640 0.035 0.000 0.212 39 D C 1.624 177.712 176.300 -0.353 0.000 0.965 39 D CA 1.090 54.988 54.000 -0.170 0.000 0.879 39 D CB -0.060 40.678 40.800 -0.104 0.000 0.921 39 D HN 0.427 nan 8.370 nan 0.000 0.510 40 H N -0.173 118.803 119.070 -0.156 0.000 2.542 40 H HA 0.282 4.862 4.556 0.038 0.000 0.283 40 H C 0.163 175.342 175.328 -0.248 0.000 1.059 40 H CA -0.064 55.893 56.048 -0.152 0.000 1.162 40 H CB 0.616 30.311 29.762 -0.111 0.000 1.539 40 H HN 0.016 nan 8.280 nan 0.000 0.543 41 R N -0.068 120.204 120.500 -0.381 0.000 3.531 41 R HA -0.148 4.212 4.340 0.035 0.000 0.280 41 R C 0.191 176.057 176.300 -0.723 0.000 1.130 41 R CA 0.510 56.109 56.100 -0.836 0.000 0.757 41 R CB -1.972 28.102 30.300 -0.377 0.000 1.218 41 R HN 0.260 nan 8.270 nan 0.000 0.454 42 A N 0.376 122.917 122.820 -0.467 0.000 3.091 42 A HA 0.287 4.628 4.320 0.035 0.000 0.264 42 A C 0.767 178.246 177.584 -0.175 0.000 1.673 42 A CA -0.370 51.532 52.037 -0.225 0.000 1.362 42 A CB -0.458 18.483 19.000 -0.098 0.000 1.137 42 A HN 0.456 nan 8.150 nan 0.000 0.617 43 Y N -0.072 120.230 120.300 0.004 0.000 2.242 43 Y HA -0.190 4.379 4.550 0.032 0.000 0.291 43 Y C 2.372 178.306 175.900 0.056 0.000 1.137 43 Y CA 1.561 59.657 58.100 -0.007 0.000 1.181 43 Y CB 0.055 38.472 38.460 -0.072 0.000 0.989 43 Y HN 0.585 nan 8.280 nan 0.000 0.527 44 E N 0.422 120.715 120.200 0.155 0.000 2.051 44 E HA -0.192 4.178 4.350 0.035 0.000 0.192 44 E C 2.336 179.016 176.600 0.134 0.000 0.991 44 E CA 1.313 57.781 56.400 0.113 0.000 0.799 44 E CB -0.345 29.390 29.700 0.058 0.000 0.748 44 E HN 0.376 nan 8.360 nan 0.000 0.449 45 A N -0.427 122.452 122.820 0.098 0.000 1.972 45 A HA -0.176 4.165 4.320 0.035 0.000 0.219 45 A C 2.020 179.665 177.584 0.101 0.000 1.169 45 A CA 1.435 53.517 52.037 0.075 0.000 0.635 45 A CB -1.031 17.994 19.000 0.042 0.000 0.810 45 A HN 0.582 nan 8.150 nan 0.000 0.446 46 W N -0.629 120.648 121.300 -0.038 0.000 2.409 46 W HA -0.104 4.581 4.660 0.040 0.000 0.299 46 W C 1.723 178.224 176.519 -0.030 0.000 1.203 46 W CA 1.490 58.799 57.345 -0.061 0.000 1.298 46 W CB -0.427 28.962 29.460 -0.118 0.000 1.127 46 W HN 0.335 nan 8.180 nan 0.000 0.528 47 F N 1.492 121.366 119.950 -0.127 0.000 2.216 47 F HA -0.084 4.463 4.527 0.034 0.000 0.300 47 F C 2.209 177.844 175.800 -0.275 0.000 1.085 47 F CA 2.050 59.850 58.000 -0.332 0.000 1.326 47 F CB -0.864 38.021 39.000 -0.191 0.000 1.027 47 F HN -0.080 nan 8.300 nan 0.000 0.497 48 A N 0.331 123.052 122.820 -0.164 0.000 2.076 48 A HA -0.141 4.199 4.320 0.035 0.000 0.220 48 A C 2.140 179.590 177.584 -0.223 0.000 1.160 48 A CA 1.650 53.594 52.037 -0.156 0.000 0.653 48 A CB -1.133 17.852 19.000 -0.025 0.000 0.801 48 A HN 0.516 nan 8.150 nan 0.000 0.455 49 L N -0.687 120.348 121.223 -0.313 0.000 2.492 49 L HA 0.128 4.489 4.340 0.035 0.000 0.223 49 L C 0.132 176.831 176.870 -0.286 0.000 1.132 49 L CA -0.148 54.551 54.840 -0.234 0.000 0.850 49 L CB -0.325 41.602 42.059 -0.220 0.000 0.966 49 L HN 0.256 nan 8.230 nan 0.000 0.454 50 L N 0.805 121.740 121.223 -0.480 0.000 2.313 50 L HA 0.178 4.539 4.340 0.035 0.000 0.282 50 L C -0.047 176.721 176.870 -0.170 0.000 1.092 50 L CA -0.467 54.146 54.840 -0.379 0.000 0.831 50 L CB 0.448 42.146 42.059 -0.602 0.000 1.159 50 L HN 0.014 nan 8.230 nan 0.000 0.442 51 D N 2.757 123.112 120.400 -0.074 0.000 2.361 51 D HA 0.017 4.678 4.640 0.035 0.000 0.239 51 D C 1.021 177.301 176.300 -0.033 0.000 1.200 51 D CA -0.147 53.822 54.000 -0.053 0.000 0.915 51 D CB 1.114 41.896 40.800 -0.029 0.000 1.170 51 D HN 0.350 nan 8.370 nan 0.000 0.444 52 K N 0.549 120.858 120.400 -0.151 0.000 2.211 52 K HA -0.107 4.234 4.320 0.035 0.000 0.203 52 K C 0.726 177.290 176.600 -0.060 0.000 1.050 52 K CA 0.894 57.023 56.287 -0.263 0.000 0.945 52 K CB 0.010 32.349 32.500 -0.268 0.000 0.732 52 K HN 0.472 nan 8.250 nan 0.000 0.451 53 D N 0.231 120.626 120.400 -0.008 0.000 2.358 53 D HA -0.017 4.644 4.640 0.035 0.000 0.224 53 D C 0.571 176.929 176.300 0.097 0.000 1.123 53 D CA -0.513 53.510 54.000 0.038 0.000 0.833 53 D CB -0.741 40.069 40.800 0.016 0.000 0.946 53 D HN -0.026 nan 8.370 nan 0.000 0.505 54 I N 1.768 122.412 120.570 0.124 0.000 2.906 54 I HA -0.087 4.104 4.170 0.035 0.000 0.301 54 I C -0.181 176.098 176.117 0.271 0.000 1.221 54 I CA 0.642 62.047 61.300 0.175 0.000 1.435 54 I CB 0.146 38.236 38.000 0.149 0.000 1.345 54 I HN 0.144 nan 8.210 nan 0.000 0.558 55 H N 7.787 126.956 119.070 0.165 0.000 2.638 55 H HA 0.231 4.808 4.556 0.035 0.000 0.317 55 H C -1.842 173.660 175.328 0.291 0.000 1.006 55 H CA -0.893 55.272 56.048 0.195 0.000 1.222 55 H CB 0.785 30.614 29.762 0.112 0.000 1.419 55 H HN 0.701 nan 8.280 nan 0.000 0.489 56 Y N 6.865 127.168 120.300 0.005 0.000 2.328 56 Y HA 0.341 4.911 4.550 0.033 0.000 0.337 56 Y C -1.922 174.010 175.900 0.054 0.000 0.966 56 Y CA -0.886 57.241 58.100 0.044 0.000 1.136 56 Y CB 0.686 39.226 38.460 0.134 0.000 1.170 56 Y HN 0.542 nan 8.280 nan 0.000 0.470 57 F N 8.000 127.735 119.950 -0.359 0.000 2.581 57 F HA 0.586 5.134 4.527 0.036 0.000 0.311 57 F C -1.692 174.021 175.800 -0.144 0.000 1.113 57 F CA -1.442 56.428 58.000 -0.216 0.000 0.935 57 F CB 1.850 40.636 39.000 -0.357 0.000 1.232 57 F HN 0.511 nan 8.300 nan 0.000 0.445 58 M N 9.683 128.992 119.600 -0.485 0.000 2.073 58 M HA 0.387 4.888 4.480 0.035 0.000 0.261 58 M C -2.942 173.008 176.300 -0.583 0.000 0.928 58 M CA -1.755 53.264 55.300 -0.468 0.000 1.006 58 M CB 1.678 34.252 32.600 -0.043 0.000 1.893 58 M HN 0.266 nan 8.290 nan 0.000 0.440 59 P HA 0.187 nan 4.420 nan 0.000 0.272 59 P C -0.887 176.298 177.300 -0.192 0.000 1.240 59 P CA -0.223 62.591 63.100 -0.477 0.000 0.791 59 P CB 0.759 32.345 31.700 -0.190 0.000 0.978 60 L N 1.044 122.151 121.223 -0.195 0.000 2.436 60 L HA 0.416 4.776 4.340 0.035 0.000 0.265 60 L C 1.222 178.052 176.870 -0.068 0.000 1.168 60 L CA -0.202 54.502 54.840 -0.227 0.000 0.815 60 L CB 0.065 41.979 42.059 -0.242 0.000 1.109 60 L HN 0.369 nan 8.230 nan 0.000 0.462 61 R N 0.314 120.762 120.500 -0.085 0.000 2.621 61 R HA 0.550 4.910 4.340 0.035 0.000 0.292 61 R C -0.920 175.297 176.300 -0.139 0.000 0.969 61 R CA -0.387 55.577 56.100 -0.226 0.000 0.887 61 R CB 1.971 32.112 30.300 -0.264 0.000 1.180 61 R HN 0.823 nan 8.270 nan 0.000 0.450 62 T N -0.183 114.277 114.554 -0.157 0.000 2.924 62 T HA 0.440 4.810 4.350 0.035 0.000 0.291 62 T C -0.449 174.204 174.700 -0.080 0.000 1.045 62 T CA -1.103 60.946 62.100 -0.085 0.000 1.015 62 T CB 1.367 70.202 68.868 -0.054 0.000 1.103 62 T HN 0.427 nan 8.240 nan 0.000 0.496 63 N N 2.487 121.158 118.700 -0.048 0.000 2.458 63 N HA 0.327 5.087 4.740 0.035 0.000 0.270 63 N C -0.461 175.034 175.510 -0.025 0.000 1.102 63 N CA -0.446 52.582 53.050 -0.036 0.000 0.967 63 N CB 0.660 39.132 38.487 -0.025 0.000 1.078 63 N HN 0.423 nan 8.380 nan 0.000 0.471 64 R N 1.671 122.158 120.500 -0.021 0.000 2.673 64 R HA 0.391 4.752 4.340 0.035 0.000 0.281 64 R C 0.146 176.444 176.300 -0.003 0.000 0.991 64 R CA -0.836 55.259 56.100 -0.009 0.000 0.896 64 R CB 1.324 31.621 30.300 -0.006 0.000 1.201 64 R HN 0.417 nan 8.270 nan 0.000 0.457 65 M N 2.486 122.086 119.600 0.001 0.000 2.252 65 M HA 0.046 4.547 4.480 0.035 0.000 0.321 65 M C 1.967 178.272 176.300 0.008 0.000 1.070 65 M CA 0.321 55.623 55.300 0.004 0.000 1.143 65 M CB -0.098 32.505 32.600 0.004 0.000 1.498 65 M HN 0.612 nan 8.290 nan 0.000 0.445 66 I N 1.418 121.994 120.570 0.010 0.000 2.194 66 I HA -0.319 3.872 4.170 0.035 0.000 0.246 66 I C 2.154 178.280 176.117 0.016 0.000 1.093 66 I CA 1.273 62.582 61.300 0.015 0.000 1.355 66 I CB -0.354 37.655 38.000 0.015 0.000 1.046 66 I HN 0.607 nan 8.210 nan 0.000 0.413 67 R N 0.978 121.486 120.500 0.013 0.000 2.293 67 R HA -0.081 4.280 4.340 0.035 0.000 0.219 67 R C 0.839 177.147 176.300 0.014 0.000 1.091 67 R CA 0.877 56.984 56.100 0.012 0.000 1.004 67 R CB -0.482 29.824 30.300 0.010 0.000 0.865 67 R HN 0.556 nan 8.270 nan 0.000 0.469 68 E N -1.056 119.153 120.200 0.015 0.000 2.734 68 E HA 0.135 4.506 4.350 0.035 0.000 0.211 68 E C 1.235 177.849 176.600 0.022 0.000 0.991 68 E CA -0.079 56.331 56.400 0.016 0.000 1.065 68 E CB 0.857 30.564 29.700 0.012 0.000 1.047 68 E HN 0.247 nan 8.360 nan 0.000 0.470 69 G N 2.311 111.127 108.800 0.026 0.000 2.462 69 G HA2 -0.301 3.679 3.960 0.035 0.000 0.220 69 G HA3 -0.301 3.679 3.960 0.035 0.000 0.220 69 G C 1.506 176.439 174.900 0.055 0.000 1.121 69 G CA 0.784 45.906 45.100 0.036 0.000 0.758 69 G HN 0.296 nan 8.290 nan 0.000 0.559 70 E N 0.982 121.213 120.200 0.052 0.000 2.338 70 E HA -0.085 4.286 4.350 0.035 0.000 0.197 70 E C 1.933 178.579 176.600 0.077 0.000 1.007 70 E CA 0.462 56.901 56.400 0.064 0.000 0.849 70 E CB -0.514 29.211 29.700 0.041 0.000 0.774 70 E HN 0.487 nan 8.360 nan 0.000 0.506 71 L N 1.141 122.399 121.223 0.058 0.000 2.627 71 L HA 0.140 4.501 4.340 0.035 0.000 0.232 71 L C 2.369 179.271 176.870 0.053 0.000 1.150 71 L CA 0.158 55.032 54.840 0.057 0.000 0.917 71 L CB -0.316 41.763 42.059 0.035 0.000 1.104 71 L HN 0.111 nan 8.230 nan 0.000 0.445 72 E N 0.735 120.969 120.200 0.056 0.000 2.058 72 E HA -0.188 4.183 4.350 0.035 0.000 0.194 72 E C -0.024 176.501 176.600 -0.125 0.000 0.997 72 E CA 1.273 57.642 56.400 -0.052 0.000 0.801 72 E CB 0.122 29.774 29.700 -0.080 0.000 0.746 72 E HN 0.365 nan 8.360 nan 0.000 0.450 73 Y N 0.546 120.915 120.300 0.115 0.000 2.419 73 Y HA 0.182 4.753 4.550 0.034 0.000 0.328 73 Y C 0.406 176.385 175.900 0.131 0.000 1.162 73 Y CA -0.716 57.476 58.100 0.153 0.000 1.174 73 Y CB 1.631 40.276 38.460 0.309 0.000 1.228 73 Y HN -0.024 nan 8.280 nan 0.000 0.473 74 S N 0.601 116.485 115.700 0.307 0.000 2.580 74 S HA 0.643 5.133 4.470 0.035 0.000 0.274 74 S C 0.335 175.129 174.600 0.323 0.000 1.329 74 S CA -0.409 57.931 58.200 0.233 0.000 1.036 74 S CB 1.098 64.391 63.200 0.154 0.000 0.919 74 S HN 0.896 nan 8.310 nan 0.000 0.515 75 G N 0.332 109.272 108.800 0.233 0.000 2.583 75 G HA2 0.319 4.299 3.960 0.035 0.000 0.280 75 G HA3 0.319 4.299 3.960 0.035 0.000 0.280 75 G C 0.073 175.091 174.900 0.197 0.000 1.376 75 G CA -0.616 44.607 45.100 0.204 0.000 1.043 75 G HN 0.718 nan 8.290 nan 0.000 0.538 76 D N -0.510 119.940 120.400 0.082 0.000 2.310 76 D HA -0.055 4.606 4.640 0.035 0.000 0.212 76 D C 2.034 178.358 176.300 0.039 0.000 0.965 76 D CA 0.770 54.774 54.000 0.006 0.000 0.879 76 D CB 0.359 41.117 40.800 -0.070 0.000 0.921 76 D HN 0.269 nan 8.370 nan 0.000 0.510 77 Q N 0.513 120.346 119.800 0.055 0.000 2.319 77 Q HA 0.054 4.415 4.340 0.035 0.000 0.202 77 Q C -0.085 175.954 176.000 0.066 0.000 0.896 77 Q CA 0.349 56.182 55.803 0.049 0.000 0.942 77 Q CB 0.811 29.569 28.738 0.033 0.000 1.083 77 Q HN 0.338 nan 8.270 nan 0.000 0.510 78 D N 0.157 120.614 120.400 0.095 0.000 2.442 78 D HA 0.334 4.995 4.640 0.035 0.000 0.254 78 D C 0.558 176.920 176.300 0.103 0.000 1.069 78 D CA -0.668 53.385 54.000 0.089 0.000 1.017 78 D CB 1.365 42.220 40.800 0.092 0.000 1.172 78 D HN -0.082 nan 8.370 nan 0.000 0.561 79 L N 0.171 121.433 121.223 0.065 0.000 2.479 79 L HA 0.379 4.740 4.340 0.035 0.000 0.270 79 L C 0.602 177.492 176.870 0.033 0.000 1.236 79 L CA 0.175 55.043 54.840 0.047 0.000 0.823 79 L CB 0.192 42.252 42.059 0.002 0.000 1.098 79 L HN 0.466 nan 8.230 nan 0.000 0.500 80 A N -0.602 122.217 122.820 -0.002 0.000 2.583 80 A HA 0.454 4.795 4.320 0.035 0.000 0.289 80 A C 0.191 177.641 177.584 -0.223 0.000 1.151 80 A CA -0.609 51.366 52.037 -0.103 0.000 0.695 80 A CB 0.864 19.937 19.000 0.122 0.000 1.290 80 A HN 0.766 nan 8.150 nan 0.000 0.419 81 H N -0.716 118.261 119.070 -0.155 0.000 2.403 81 H HA 0.205 4.783 4.556 0.037 0.000 0.298 81 H C -0.483 174.512 175.328 -0.554 0.000 1.059 81 H CA 1.475 57.314 56.048 -0.348 0.000 1.363 81 H CB 0.031 29.561 29.762 -0.387 0.000 1.410 81 H HN 0.470 nan 8.280 nan 0.000 0.528 82 F N -0.150 119.867 119.950 0.111 0.000 2.588 82 F HA 0.328 4.874 4.527 0.032 0.000 0.310 82 F C -0.539 175.423 175.800 0.270 0.000 1.082 82 F CA -0.978 57.138 58.000 0.193 0.000 0.929 82 F CB 2.593 41.754 39.000 0.268 0.000 1.254 82 F HN -0.217 nan 8.300 nan 0.000 0.455 83 D N 2.091 122.821 120.400 0.550 0.000 2.474 83 D HA 0.148 4.808 4.640 0.035 0.000 0.234 83 D C -1.300 175.274 176.300 0.456 0.000 1.323 83 D CA -0.170 54.156 54.000 0.544 0.000 0.915 83 D CB 0.606 41.706 40.800 0.500 0.000 1.487 83 D HN 0.393 nan 8.370 nan 0.000 0.524 84 E N 0.619 121.100 120.200 0.469 0.000 2.244 84 E HA 0.590 4.961 4.350 0.035 0.000 0.266 84 E C 0.260 177.090 176.600 0.384 0.000 0.914 84 E CA -0.659 55.980 56.400 0.398 0.000 0.794 84 E CB 1.812 31.737 29.700 0.376 0.000 1.210 84 E HN 0.400 nan 8.360 nan 0.000 0.414 85 T N -2.573 112.162 114.554 0.301 0.000 2.938 85 T HA 0.227 4.598 4.350 0.035 0.000 0.285 85 T C 1.073 175.939 174.700 0.278 0.000 1.028 85 T CA -0.639 61.625 62.100 0.274 0.000 1.005 85 T CB 1.404 70.401 68.868 0.216 0.000 1.157 85 T HN 0.515 nan 8.240 nan 0.000 0.550 86 H N 0.198 119.376 119.070 0.180 0.000 2.352 86 H HA -0.114 4.463 4.556 0.035 0.000 0.299 86 H C 1.898 177.427 175.328 0.335 0.000 1.097 86 H CA 2.467 58.647 56.048 0.220 0.000 1.311 86 H CB 0.057 29.890 29.762 0.120 0.000 1.377 86 H HN 0.896 nan 8.280 nan 0.000 0.504 87 E N -0.480 119.929 120.200 0.349 0.000 2.058 87 E HA -0.168 4.203 4.350 0.035 0.000 0.194 87 E C 2.201 178.924 176.600 0.205 0.000 0.997 87 E CA 2.303 58.842 56.400 0.233 0.000 0.801 87 E CB 0.052 29.841 29.700 0.147 0.000 0.746 87 E HN 0.638 nan 8.360 nan 0.000 0.450 88 T N -1.630 113.044 114.554 0.200 0.000 2.985 88 T HA -0.050 4.320 4.350 0.035 0.000 0.266 88 T C 1.867 176.674 174.700 0.179 0.000 1.076 88 T CA 0.522 62.730 62.100 0.180 0.000 1.135 88 T CB 0.008 68.987 68.868 0.185 0.000 0.890 88 T HN -0.005 nan 8.240 nan 0.000 0.480 89 M N 0.414 120.134 119.600 0.200 0.000 2.159 89 M HA 0.057 4.558 4.480 0.035 0.000 0.263 89 M C 2.082 178.374 176.300 -0.013 0.000 1.063 89 M CA 1.229 56.635 55.300 0.178 0.000 1.110 89 M CB -1.299 31.451 32.600 0.249 0.000 1.374 89 M HN 0.444 nan 8.290 nan 0.000 0.411 90 Y N 0.869 121.033 120.300 -0.226 0.000 2.097 90 Y HA -0.196 4.375 4.550 0.036 0.000 0.282 90 Y C 2.328 178.032 175.900 -0.326 0.000 1.152 90 Y CA 2.017 59.763 58.100 -0.590 0.000 1.136 90 Y CB -0.631 37.676 38.460 -0.255 0.000 0.975 90 Y HN 0.267 nan 8.280 nan 0.000 0.498 91 G N -0.017 108.877 108.800 0.157 0.000 2.440 91 G HA2 -0.284 3.696 3.960 0.035 0.000 0.218 91 G HA3 -0.284 3.696 3.960 0.035 0.000 0.218 91 G C 1.684 176.578 174.900 -0.010 0.000 1.154 91 G CA 1.035 46.195 45.100 0.100 0.000 0.767 91 G HN 0.380 nan 8.290 nan 0.000 0.552 92 R N -0.351 120.156 120.500 0.012 0.000 2.096 92 R HA 0.045 4.406 4.340 0.035 0.000 0.235 92 R C 2.434 178.728 176.300 -0.010 0.000 1.127 92 R CA 0.848 56.980 56.100 0.054 0.000 0.968 92 R CB -0.241 30.182 30.300 0.205 0.000 0.861 92 R HN 0.287 nan 8.270 nan 0.000 0.440 93 I N 0.406 120.860 120.570 -0.192 0.000 2.353 93 I HA -0.176 4.014 4.170 0.035 0.000 0.248 93 I C 2.359 178.282 176.117 -0.323 0.000 1.119 93 I CA 1.145 62.247 61.300 -0.330 0.000 1.417 93 I CB -0.660 36.975 38.000 -0.609 0.000 1.078 93 I HN 0.124 nan 8.210 nan 0.000 0.421 94 R N 1.516 121.809 120.500 -0.344 0.000 2.081 94 R HA -0.216 4.145 4.340 0.035 0.000 0.235 94 R C 2.350 178.553 176.300 -0.162 0.000 1.131 94 R CA 1.792 57.746 56.100 -0.243 0.000 0.960 94 R CB -0.145 30.055 30.300 -0.167 0.000 0.856 94 R HN 0.264 nan 8.270 nan 0.000 0.436 95 K N -0.442 119.876 120.400 -0.137 0.000 2.057 95 K HA -0.093 4.248 4.320 0.035 0.000 0.207 95 K C 1.774 178.274 176.600 -0.166 0.000 1.049 95 K CA 1.554 57.760 56.287 -0.136 0.000 0.931 95 K CB -0.217 32.223 32.500 -0.099 0.000 0.714 95 K HN 0.141 nan 8.250 nan 0.000 0.440 96 V N 1.499 121.302 119.914 -0.186 0.000 2.871 96 V HA -0.094 4.047 4.120 0.035 0.000 0.256 96 V C 1.550 177.518 176.094 -0.210 0.000 1.082 96 V CA 1.996 64.143 62.300 -0.256 0.000 1.105 96 V CB -0.186 31.384 31.823 -0.422 0.000 0.713 96 V HN 0.751 nan 8.190 nan 0.000 0.473 97 T N -2.835 111.629 114.554 -0.150 0.000 3.122 97 T HA 0.177 4.548 4.350 0.035 0.000 0.250 97 T C 0.809 175.466 174.700 -0.071 0.000 1.067 97 T CA 0.547 62.618 62.100 -0.047 0.000 0.966 97 T CB 0.052 68.907 68.868 -0.021 0.000 1.002 97 T HN 0.342 nan 8.240 nan 0.000 0.542 98 S N 0.778 116.405 115.700 -0.121 0.000 2.499 98 S HA 0.251 4.742 4.470 0.035 0.000 0.279 98 S C 0.703 175.193 174.600 -0.183 0.000 1.219 98 S CA -0.615 57.496 58.200 -0.148 0.000 1.062 98 S CB 0.718 63.808 63.200 -0.183 0.000 0.978 98 S HN 0.146 nan 8.310 nan 0.000 0.489 99 D N 2.640 122.949 120.400 -0.152 0.000 2.271 99 D HA -0.109 4.551 4.640 0.035 0.000 0.207 99 D C 1.523 177.615 176.300 -0.347 0.000 0.983 99 D CA 1.508 55.420 54.000 -0.146 0.000 0.878 99 D CB -0.059 40.700 40.800 -0.068 0.000 0.920 99 D HN 0.513 nan 8.370 nan 0.000 0.479 100 V N -3.071 116.507 119.914 -0.559 0.000 3.271 100 V HA 0.474 4.614 4.120 0.035 0.000 0.327 100 V C 1.021 176.254 176.094 -1.436 0.000 1.389 100 V CA -0.125 61.437 62.300 -1.230 0.000 1.156 100 V CB 0.389 31.820 31.823 -0.653 0.000 1.103 100 V HN -0.022 nan 8.190 nan 0.000 0.453 101 G N 0.071 108.394 108.800 -0.795 0.000 2.977 101 G HA2 0.293 4.274 3.960 0.035 0.000 0.306 101 G HA3 0.293 4.274 3.960 0.035 0.000 0.306 101 G C 0.272 174.983 174.900 -0.315 0.000 0.885 101 G CA -0.475 44.322 45.100 -0.504 0.000 1.649 101 G HN 0.617 nan 8.290 nan 0.000 0.514 102 W N 1.962 123.254 121.300 -0.013 0.000 2.342 102 W HA -0.107 4.572 4.660 0.032 0.000 0.297 102 W C 2.480 178.990 176.519 -0.014 0.000 1.213 102 W CA 0.656 57.995 57.345 -0.010 0.000 1.251 102 W CB 0.062 29.517 29.460 -0.008 0.000 1.136 102 W HN 0.542 nan 8.180 nan 0.000 0.526 103 A N 0.089 123.003 122.820 0.157 0.000 2.024 103 A HA -0.155 4.186 4.320 0.035 0.000 0.220 103 A C 1.570 179.179 177.584 0.042 0.000 1.164 103 A CA 1.499 53.585 52.037 0.080 0.000 0.643 103 A CB -0.271 18.747 19.000 0.030 0.000 0.806 103 A HN 0.165 nan 8.150 nan 0.000 0.451 104 E N -0.677 119.534 120.200 0.019 0.000 2.887 104 E HA 0.138 4.509 4.350 0.035 0.000 0.206 104 E C -0.995 175.629 176.600 0.040 0.000 0.983 104 E CA -0.119 56.290 56.400 0.015 0.000 1.141 104 E CB 0.111 29.791 29.700 -0.033 0.000 1.061 104 E HN 0.437 nan 8.360 nan 0.000 0.468 105 N N 1.544 120.291 118.700 0.078 0.000 2.607 105 N HA 0.245 5.006 4.740 0.035 0.000 0.271 105 N C -2.912 172.699 175.510 0.169 0.000 1.142 105 N CA -1.643 51.470 53.050 0.105 0.000 0.810 105 N CB 1.352 39.883 38.487 0.073 0.000 1.306 105 N HN -0.232 nan 8.380 nan 0.000 0.536 106 P HA 0.229 nan 4.420 nan 0.000 0.266 106 P C -2.553 174.787 177.300 0.067 0.000 1.195 106 P CA -0.654 62.493 63.100 0.077 0.000 0.768 106 P CB 0.077 31.812 31.700 0.059 0.000 0.838 107 P HA 0.104 nan 4.420 nan 0.000 0.272 107 P C -0.335 176.993 177.300 0.046 0.000 1.230 107 P CA -0.065 63.074 63.100 0.064 0.000 0.788 107 P CB 0.505 32.253 31.700 0.081 0.000 0.949 108 S N 0.903 116.628 115.700 0.042 0.000 2.624 108 S HA 0.350 4.840 4.470 0.035 0.000 0.263 108 S C 0.279 174.892 174.600 0.021 0.000 1.287 108 S CA -0.574 57.640 58.200 0.025 0.000 0.990 108 S CB 0.229 63.437 63.200 0.013 0.000 0.950 108 S HN 0.292 nan 8.310 nan 0.000 0.561 109 R N 1.281 121.791 120.500 0.017 0.000 2.310 109 R HA 0.465 4.826 4.340 0.035 0.000 0.324 109 R C -0.339 175.983 176.300 0.037 0.000 0.955 109 R CA -0.410 55.699 56.100 0.014 0.000 0.830 109 R CB 1.433 31.749 30.300 0.027 0.000 1.154 109 R HN 0.764 nan 8.270 nan 0.000 0.458 110 T N -0.373 114.192 114.554 0.018 0.000 2.924 110 T HA 0.657 5.028 4.350 0.035 0.000 0.291 110 T C -0.524 174.207 174.700 0.051 0.000 1.045 110 T CA -1.072 61.050 62.100 0.036 0.000 1.015 110 T CB 2.192 71.059 68.868 -0.001 0.000 1.103 110 T HN 0.344 nan 8.240 nan 0.000 0.496 111 R N 0.519 121.058 120.500 0.065 0.000 2.538 111 R HA 0.471 4.831 4.340 0.035 0.000 0.292 111 R C -1.821 174.490 176.300 0.019 0.000 1.008 111 R CA -0.617 55.521 56.100 0.062 0.000 0.896 111 R CB 0.578 30.894 30.300 0.026 0.000 1.187 111 R HN 0.879 nan 8.270 nan 0.000 0.440 112 H N 3.777 122.838 119.070 -0.016 0.000 2.724 112 H HA 0.318 4.896 4.556 0.036 0.000 0.278 112 H C -0.686 174.663 175.328 0.035 0.000 1.159 112 H CA -0.518 55.526 56.048 -0.007 0.000 1.254 112 H CB 0.749 30.470 29.762 -0.070 0.000 1.412 112 H HN 0.242 nan 8.280 nan 0.000 0.488 113 L N 4.748 126.056 121.223 0.141 0.000 2.278 113 L HA 0.279 4.640 4.340 0.035 0.000 0.287 113 L C -0.759 176.209 176.870 0.162 0.000 1.072 113 L CA -0.227 54.679 54.840 0.109 0.000 0.819 113 L CB 0.481 42.581 42.059 0.068 0.000 1.176 113 L HN 0.347 nan 8.230 nan 0.000 0.435 114 V N 5.030 125.038 119.914 0.157 0.000 2.417 114 V HA 0.745 4.886 4.120 0.035 0.000 0.291 114 V C 0.063 176.276 176.094 0.200 0.000 1.024 114 V CA -0.169 62.250 62.300 0.199 0.000 0.861 114 V CB 1.329 33.313 31.823 0.269 0.000 0.985 114 V HN 0.904 nan 8.190 nan 0.000 0.436 115 S N 3.035 118.820 115.700 0.142 0.000 2.843 115 S HA 0.494 4.985 4.470 0.035 0.000 0.301 115 S C -0.566 174.075 174.600 0.069 0.000 1.206 115 S CA -0.522 57.749 58.200 0.118 0.000 0.875 115 S CB 1.148 64.393 63.200 0.076 0.000 1.248 115 S HN 0.892 nan 8.310 nan 0.000 0.555 116 N N -0.001 118.726 118.700 0.044 0.000 2.725 116 N HA -0.128 4.632 4.740 0.035 0.000 0.251 116 N C -0.788 174.724 175.510 0.003 0.000 1.031 116 N CA 0.824 53.879 53.050 0.009 0.000 0.720 116 N CB -1.698 36.783 38.487 -0.010 0.000 0.930 116 N HN 0.340 nan 8.380 nan 0.000 0.543 117 V N 0.887 120.818 119.914 0.030 0.000 2.427 117 V HA 0.320 4.461 4.120 0.035 0.000 0.268 117 V C 0.908 177.006 176.094 0.007 0.000 1.046 117 V CA -0.161 62.161 62.300 0.036 0.000 0.970 117 V CB 0.639 32.516 31.823 0.091 0.000 1.001 117 V HN 0.207 nan 8.190 nan 0.000 0.476 118 I N 5.653 126.213 120.570 -0.016 0.000 2.418 118 I HA 0.438 4.629 4.170 0.035 0.000 0.287 118 I C -0.437 175.723 176.117 0.071 0.000 1.008 118 I CA -0.583 60.739 61.300 0.037 0.000 1.104 118 I CB 2.021 40.085 38.000 0.107 0.000 1.264 118 I HN 0.277 nan 8.210 nan 0.000 0.438 119 V N 6.348 126.328 119.914 0.109 0.000 2.483 119 V HA 0.481 4.622 4.120 0.035 0.000 0.295 119 V C -0.112 176.129 176.094 0.246 0.000 1.035 119 V CA -0.697 61.670 62.300 0.111 0.000 0.896 119 V CB 1.731 33.531 31.823 -0.040 0.000 0.986 119 V HN 0.642 nan 8.190 nan 0.000 0.447 120 K N 3.164 123.760 120.400 0.327 0.000 2.507 120 K HA 0.493 4.833 4.320 0.035 0.000 0.251 120 K C -0.465 176.326 176.600 0.318 0.000 0.943 120 K CA -0.604 55.879 56.287 0.327 0.000 0.794 120 K CB 2.161 34.884 32.500 0.372 0.000 1.188 120 K HN 0.777 nan 8.250 nan 0.000 0.428 121 E N 1.004 121.360 120.200 0.261 0.000 2.409 121 E HA 0.078 4.449 4.350 0.035 0.000 0.257 121 E C 0.047 176.680 176.600 0.055 0.000 1.150 121 E CA 0.359 56.864 56.400 0.175 0.000 0.942 121 E CB 0.971 30.754 29.700 0.138 0.000 0.979 121 E HN 0.709 nan 8.360 nan 0.000 0.447 122 T N -2.596 111.925 114.554 -0.054 0.000 2.724 122 T HA 0.574 4.945 4.350 0.035 0.000 0.274 122 T C 0.729 175.389 174.700 -0.067 0.000 0.984 122 T CA -0.340 61.730 62.100 -0.049 0.000 1.024 122 T CB 1.104 69.940 68.868 -0.053 0.000 1.320 122 T HN 0.338 nan 8.240 nan 0.000 0.555 123 A N 0.222 123.010 122.820 -0.053 0.000 2.119 123 A HA 0.266 4.607 4.320 0.035 0.000 0.217 123 A C 1.149 178.693 177.584 -0.067 0.000 1.153 123 A CA 0.546 52.553 52.037 -0.050 0.000 0.692 123 A CB -0.985 17.993 19.000 -0.036 0.000 0.799 123 A HN 0.813 nan 8.150 nan 0.000 0.458 124 T N 2.500 116.999 114.554 -0.092 0.000 2.744 124 T HA 0.461 4.832 4.350 0.035 0.000 0.291 124 T C -2.765 171.833 174.700 -0.170 0.000 0.957 124 T CA -1.188 60.847 62.100 -0.109 0.000 1.002 124 T CB 1.302 70.111 68.868 -0.099 0.000 0.919 124 T HN 0.038 nan 8.240 nan 0.000 0.468 125 P HA 0.154 nan 4.420 nan 0.000 0.266 125 P C 0.214 177.384 177.300 -0.217 0.000 1.195 125 P CA 0.237 63.239 63.100 -0.163 0.000 0.768 125 P CB 0.262 31.911 31.700 -0.086 0.000 0.838 126 D N -1.042 119.168 120.400 -0.318 0.000 3.077 126 D HA -0.127 4.533 4.640 0.035 0.000 0.217 126 D C -0.463 175.607 176.300 -0.382 0.000 1.162 126 D CA 1.435 55.276 54.000 -0.264 0.000 0.943 126 D CB -1.875 38.896 40.800 -0.049 0.000 1.122 126 D HN 0.342 nan 8.370 nan 0.000 0.413 127 T N 0.245 114.426 114.554 -0.622 0.000 2.807 127 T HA 0.647 5.017 4.350 0.035 0.000 0.279 127 T C -0.222 174.111 174.700 -0.611 0.000 0.993 127 T CA -0.415 61.437 62.100 -0.414 0.000 0.970 127 T CB 1.096 69.855 68.868 -0.182 0.000 0.950 127 T HN -0.087 nan 8.240 nan 0.000 0.441 128 F N 1.217 121.178 119.950 0.018 0.000 2.547 128 F HA 0.410 4.958 4.527 0.035 0.000 0.316 128 F C 0.479 176.296 175.800 0.029 0.000 1.121 128 F CA -1.037 56.970 58.000 0.012 0.000 0.911 128 F CB 1.792 40.762 39.000 -0.050 0.000 1.179 128 F HN 0.417 nan 8.300 nan 0.000 0.443 129 E N 2.781 123.141 120.200 0.265 0.000 2.167 129 E HA 0.538 4.909 4.350 0.035 0.000 0.284 129 E C -1.472 175.315 176.600 0.311 0.000 1.016 129 E CA -0.397 56.173 56.400 0.283 0.000 0.817 129 E CB 1.293 31.188 29.700 0.324 0.000 1.080 129 E HN 0.439 nan 8.360 nan 0.000 0.397 130 V N 5.301 125.315 119.914 0.166 0.000 2.531 130 V HA 0.287 4.428 4.120 0.035 0.000 0.301 130 V C -0.030 175.960 176.094 -0.174 0.000 1.034 130 V CA -0.981 61.336 62.300 0.028 0.000 0.865 130 V CB 1.648 33.506 31.823 0.059 0.000 0.995 130 V HN 0.663 nan 8.190 nan 0.000 0.424 131 N N 2.646 121.033 118.700 -0.521 0.000 2.443 131 N HA 0.703 5.464 4.740 0.035 0.000 0.295 131 N C -0.692 174.680 175.510 -0.230 0.000 1.076 131 N CA -0.025 52.665 53.050 -0.601 0.000 0.919 131 N CB 1.790 39.518 38.487 -1.265 0.000 1.176 131 N HN 0.900 nan 8.380 nan 0.000 0.487 132 S N 1.113 116.730 115.700 -0.139 0.000 2.565 132 S HA 0.707 5.198 4.470 0.035 0.000 0.269 132 S C -1.278 173.307 174.600 -0.024 0.000 1.153 132 S CA -0.985 57.172 58.200 -0.073 0.000 0.835 132 S CB 1.287 64.412 63.200 -0.124 0.000 1.122 132 S HN 0.674 nan 8.310 nan 0.000 0.462 133 A N 1.230 124.047 122.820 -0.006 0.000 2.311 133 A HA 0.992 5.333 4.320 0.035 0.000 0.334 133 A C -0.663 176.969 177.584 0.079 0.000 1.139 133 A CA -0.897 51.118 52.037 -0.036 0.000 0.830 133 A CB 0.526 19.485 19.000 -0.069 0.000 1.234 133 A HN 1.754 nan 8.150 nan 0.000 0.483 134 F N -1.215 118.744 119.950 0.015 0.000 2.645 134 F HA 0.828 5.374 4.527 0.031 0.000 0.310 134 F C -1.340 174.494 175.800 0.056 0.000 1.102 134 F CA -1.377 56.646 58.000 0.037 0.000 0.952 134 F CB 1.127 40.161 39.000 0.056 0.000 1.326 134 F HN 0.343 nan 8.300 nan 0.000 0.456 135 I N 2.870 123.633 120.570 0.322 0.000 2.436 135 I HA 0.402 4.593 4.170 0.035 0.000 0.289 135 I C -1.300 175.018 176.117 0.334 0.000 1.010 135 I CA -0.725 60.749 61.300 0.290 0.000 1.098 135 I CB 2.060 40.145 38.000 0.141 0.000 1.266 135 I HN 0.673 nan 8.210 nan 0.000 0.434 136 L N 7.311 128.761 121.223 0.379 0.000 2.276 136 L HA 0.417 4.778 4.340 0.035 0.000 0.286 136 L C -1.306 175.671 176.870 0.179 0.000 1.024 136 L CA -0.668 54.220 54.840 0.081 0.000 0.826 136 L CB 0.809 42.777 42.059 -0.152 0.000 1.211 136 L HN 0.544 nan 8.230 nan 0.000 0.422 137 Y N 5.978 126.264 120.300 -0.023 0.000 2.341 137 Y HA 0.396 4.935 4.550 -0.019 0.000 0.340 137 Y C -0.368 175.513 175.900 -0.032 0.000 0.997 137 Y CA -0.406 57.681 58.100 -0.021 0.000 1.149 137 Y CB 0.549 38.990 38.460 -0.031 0.000 1.171 137 Y HN 0.486 nan 8.280 nan 0.000 0.494 138 R N 6.902 127.248 120.500 -0.256 0.000 2.393 138 R HA 0.266 4.627 4.340 0.035 0.000 0.315 138 R C -1.604 174.522 176.300 -0.290 0.000 0.952 138 R CA -0.362 55.649 56.100 -0.149 0.000 0.842 138 R CB 0.987 31.288 30.300 0.001 0.000 1.163 138 R HN 0.920 nan 8.270 nan 0.000 0.450 139 N N 3.665 122.293 118.700 -0.119 0.000 2.362 139 N HA 0.361 5.122 4.740 0.035 0.000 0.298 139 N C -1.284 174.212 175.510 -0.024 0.000 1.048 139 N CA -0.403 52.600 53.050 -0.078 0.000 0.858 139 N CB 1.977 40.513 38.487 0.083 0.000 1.218 139 N HN 0.643 nan 8.380 nan 0.000 0.488 140 R N 4.326 124.809 120.500 -0.028 0.000 2.626 140 R HA 0.413 4.774 4.340 0.035 0.000 0.274 140 R C 0.241 176.539 176.300 -0.004 0.000 1.031 140 R CA -0.361 55.734 56.100 -0.009 0.000 0.898 140 R CB 0.984 31.278 30.300 -0.010 0.000 1.222 140 R HN 0.691 nan 8.270 nan 0.000 0.455 141 L N 0.693 121.921 121.223 0.007 0.000 6.412 141 L HA -0.452 3.909 4.340 0.035 0.000 0.053 141 L C 1.239 178.112 176.870 0.005 0.000 2.199 141 L CA 1.739 56.583 54.840 0.008 0.000 1.611 141 L CB -0.949 41.112 42.059 0.005 0.000 2.801 141 L HN 0.834 nan 8.230 nan 0.000 1.044 142 E N -0.410 119.790 120.200 -0.000 0.000 2.075 142 E HA 0.025 4.395 4.350 0.035 0.000 0.190 142 E C 1.305 177.904 176.600 -0.001 0.000 0.969 142 E CA 1.117 57.517 56.400 0.000 0.000 0.815 142 E CB 0.186 29.884 29.700 -0.003 0.000 0.776 142 E HN 0.367 nan 8.360 nan 0.000 0.457 143 R N 0.197 120.691 120.500 -0.008 0.000 2.519 143 R HA 0.137 4.498 4.340 0.035 0.000 0.375 143 R C -0.165 176.118 176.300 -0.029 0.000 0.926 143 R CA -0.054 56.039 56.100 -0.012 0.000 1.166 143 R CB 0.863 31.155 30.300 -0.013 0.000 1.626 143 R HN 0.078 nan 8.270 nan 0.000 0.529 144 Q N 1.787 121.565 119.800 -0.036 0.000 2.288 144 Q HA 0.292 4.653 4.340 0.035 0.000 0.258 144 Q C -1.065 174.872 176.000 -0.104 0.000 0.957 144 Q CA 0.105 55.872 55.803 -0.060 0.000 0.919 144 Q CB 1.161 29.871 28.738 -0.047 0.000 1.185 144 Q HN -0.121 nan 8.270 nan 0.000 0.408 145 V N 4.806 124.630 119.914 -0.150 0.000 2.531 145 V HA 0.377 4.518 4.120 0.035 0.000 0.301 145 V C -0.999 174.910 176.094 -0.308 0.000 1.034 145 V CA -0.852 61.280 62.300 -0.280 0.000 0.865 145 V CB 2.023 33.681 31.823 -0.275 0.000 0.995 145 V HN 0.825 nan 8.190 nan 0.000 0.424 146 D N 5.177 125.341 120.400 -0.392 0.000 2.502 146 D HA 0.572 5.233 4.640 0.035 0.000 0.249 146 D C -0.698 175.214 176.300 -0.647 0.000 1.092 146 D CA -0.158 53.550 54.000 -0.487 0.000 0.839 146 D CB 2.912 43.480 40.800 -0.386 0.000 1.264 146 D HN 0.332 nan 8.370 nan 0.000 0.511 147 I N 2.064 122.236 120.570 -0.664 0.000 2.406 147 I HA 0.387 4.578 4.170 0.035 0.000 0.290 147 I C -0.649 175.135 176.117 -0.556 0.000 0.999 147 I CA -0.747 60.284 61.300 -0.448 0.000 1.124 147 I CB 0.928 38.810 38.000 -0.197 0.000 1.289 147 I HN 0.093 nan 8.210 nan 0.000 0.441 148 F N 4.239 124.234 119.950 0.076 0.000 2.522 148 F HA 0.809 5.360 4.527 0.039 0.000 0.324 148 F C 0.319 176.217 175.800 0.164 0.000 1.077 148 F CA -0.707 57.393 58.000 0.168 0.000 0.944 148 F CB 1.936 41.159 39.000 0.372 0.000 1.175 148 F HN 0.422 nan 8.300 nan 0.000 0.468 149 A N 1.057 123.996 122.820 0.198 0.000 2.475 149 A HA 0.971 5.312 4.320 0.035 0.000 0.301 149 A C -0.417 176.929 177.584 -0.396 0.000 1.059 149 A CA -0.104 51.850 52.037 -0.138 0.000 0.710 149 A CB 1.670 20.606 19.000 -0.107 0.000 1.288 149 A HN 1.213 nan 8.150 nan 0.000 0.408 150 G N 0.223 108.396 108.800 -1.044 0.000 2.348 150 G HA2 0.564 4.545 3.960 0.035 0.000 0.296 150 G HA3 0.564 4.545 3.960 0.035 0.000 0.296 150 G C -1.383 173.027 174.900 -0.816 0.000 1.258 150 G CA 0.003 44.660 45.100 -0.739 0.000 0.868 150 G HN 1.175 nan 8.290 nan 0.000 0.488 151 E N -0.823 119.189 120.200 -0.314 0.000 2.359 151 E HA 0.798 5.168 4.350 0.035 0.000 0.266 151 E C -0.893 175.783 176.600 0.127 0.000 0.920 151 E CA -1.103 55.245 56.400 -0.087 0.000 0.788 151 E CB 2.405 32.062 29.700 -0.071 0.000 1.279 151 E HN 0.460 nan 8.360 nan 0.000 0.438 152 R N 0.789 121.368 120.500 0.131 0.000 2.562 152 R HA 0.491 4.852 4.340 0.035 0.000 0.298 152 R C -0.610 175.692 176.300 0.003 0.000 0.961 152 R CA -0.918 55.231 56.100 0.081 0.000 0.881 152 R CB 2.026 32.377 30.300 0.086 0.000 1.159 152 R HN 0.413 nan 8.270 nan 0.000 0.450 153 R N 1.769 122.277 120.500 0.015 0.000 2.320 153 R HA 0.282 4.643 4.340 0.035 0.000 0.319 153 R C -1.111 175.254 176.300 0.109 0.000 0.969 153 R CA -0.727 55.404 56.100 0.052 0.000 0.857 153 R CB 1.219 31.595 30.300 0.126 0.000 1.160 153 R HN 0.469 nan 8.270 nan 0.000 0.491 154 D N 1.409 121.887 120.400 0.130 0.000 2.272 154 D HA 0.333 4.993 4.640 0.035 0.000 0.247 154 D C -0.548 175.842 176.300 0.150 0.000 0.990 154 D CA -0.575 53.521 54.000 0.160 0.000 0.931 154 D CB 2.445 43.380 40.800 0.226 0.000 1.195 154 D HN 0.035 nan 8.370 nan 0.000 0.477 155 V N 2.281 122.274 119.914 0.132 0.000 2.357 155 V HA 0.360 4.500 4.120 0.035 0.000 0.284 155 V C -0.136 175.996 176.094 0.064 0.000 1.018 155 V CA -0.641 61.723 62.300 0.106 0.000 0.841 155 V CB 1.026 32.908 31.823 0.099 0.000 0.991 155 V HN 0.285 nan 8.190 nan 0.000 0.437 156 L N 5.777 127.019 121.223 0.032 0.000 2.325 156 L HA 0.685 5.046 4.340 0.035 0.000 0.278 156 L C -0.016 176.915 176.870 0.103 0.000 1.023 156 L CA -0.723 54.094 54.840 -0.038 0.000 0.811 156 L CB 1.938 43.798 42.059 -0.331 0.000 1.249 156 L HN 0.532 nan 8.230 nan 0.000 0.431 157 R N 1.965 122.534 120.500 0.116 0.000 2.637 157 R HA 0.472 4.833 4.340 0.035 0.000 0.291 157 R C -0.665 175.748 176.300 0.188 0.000 0.963 157 R CA -0.985 55.195 56.100 0.134 0.000 0.901 157 R CB 1.993 32.311 30.300 0.030 0.000 1.160 157 R HN 0.481 nan 8.270 nan 0.000 0.457 158 R N 1.274 121.859 120.500 0.141 0.000 2.538 158 R HA 0.202 4.563 4.340 0.035 0.000 0.282 158 R C -0.514 175.693 176.300 -0.155 0.000 1.009 158 R CA 0.365 56.381 56.100 -0.140 0.000 1.063 158 R CB 0.699 30.942 30.300 -0.096 0.000 0.945 158 R HN 0.625 nan 8.270 nan 0.000 0.414 159 A N 2.234 124.908 122.820 -0.244 0.000 2.475 159 A HA 0.179 4.519 4.320 0.035 0.000 0.301 159 A C -0.990 176.511 177.584 -0.139 0.000 1.059 159 A CA -0.770 51.185 52.037 -0.137 0.000 0.710 159 A CB 1.725 20.680 19.000 -0.075 0.000 1.288 159 A HN 0.583 nan 8.150 nan 0.000 0.408 160 D N 1.502 121.849 120.400 -0.089 0.000 2.619 160 D HA 0.285 4.946 4.640 0.035 0.000 0.224 160 D C -0.083 176.189 176.300 -0.047 0.000 1.133 160 D CA 0.221 54.178 54.000 -0.071 0.000 1.017 160 D CB -0.407 40.359 40.800 -0.056 0.000 1.077 160 D HN 0.607 nan 8.370 nan 0.000 0.503 161 N N -0.060 118.616 118.700 -0.041 0.000 3.283 161 N HA 0.184 4.945 4.740 0.035 0.000 0.338 161 N C 0.556 176.065 175.510 -0.002 0.000 1.517 161 N CA -0.720 52.323 53.050 -0.012 0.000 0.733 161 N CB 0.043 38.535 38.487 0.007 0.000 1.797 161 N HN -0.237 nan 8.380 nan 0.000 0.637 162 N N -1.390 117.318 118.700 0.014 0.000 2.512 162 N HA 0.104 4.865 4.740 0.035 0.000 0.183 162 N C 0.451 175.987 175.510 0.043 0.000 1.073 162 N CA 0.587 53.647 53.050 0.017 0.000 0.911 162 N CB -0.187 38.307 38.487 0.012 0.000 0.964 162 N HN 0.541 nan 8.380 nan 0.000 0.447 163 L N -1.755 119.521 121.223 0.088 0.000 2.515 163 L HA 0.381 4.741 4.340 0.035 0.000 0.223 163 L C 1.653 178.691 176.870 0.280 0.000 1.079 163 L CA 0.747 55.703 54.840 0.192 0.000 0.857 163 L CB 0.180 42.380 42.059 0.235 0.000 1.050 163 L HN 0.222 nan 8.230 nan 0.000 0.476 164 G N -1.087 107.758 108.800 0.076 0.000 2.258 164 G HA2 -0.274 3.707 3.960 0.035 0.000 0.233 164 G HA3 -0.274 3.707 3.960 0.035 0.000 0.233 164 G C 0.275 174.821 174.900 -0.590 0.000 1.006 164 G CA -0.011 44.951 45.100 -0.231 0.000 0.620 164 G HN 0.141 nan 8.290 nan 0.000 0.511 165 F N 1.066 120.996 119.950 -0.034 0.000 2.613 165 F HA 0.712 5.260 4.527 0.035 0.000 0.314 165 F C 0.490 176.200 175.800 -0.151 0.000 1.075 165 F CA -0.272 57.567 58.000 -0.269 0.000 0.945 165 F CB 2.225 40.720 39.000 -0.841 0.000 1.310 165 F HN 0.332 nan 8.300 nan 0.000 0.467 166 S N 0.724 116.444 115.700 0.034 0.000 2.664 166 S HA 0.826 5.317 4.470 0.035 0.000 0.304 166 S C -0.934 173.657 174.600 -0.015 0.000 1.099 166 S CA -0.786 57.426 58.200 0.020 0.000 1.003 166 S CB 1.613 64.806 63.200 -0.010 0.000 1.092 166 S HN 0.475 nan 8.310 nan 0.000 0.525 167 I N 1.879 122.455 120.570 0.011 0.000 2.312 167 I HA 0.438 4.629 4.170 0.035 0.000 0.290 167 I C 1.006 177.145 176.117 0.037 0.000 1.008 167 I CA -0.746 60.578 61.300 0.040 0.000 1.226 167 I CB 1.361 39.422 38.000 0.102 0.000 1.371 167 I HN 0.918 nan 8.210 nan 0.000 0.468 168 A N 6.516 129.368 122.820 0.053 0.000 1.984 168 A HA 0.239 4.580 4.320 0.035 0.000 0.214 168 A C 0.801 178.451 177.584 0.110 0.000 1.173 168 A CA 0.852 52.926 52.037 0.063 0.000 0.673 168 A CB 0.285 19.314 19.000 0.049 0.000 0.830 168 A HN 0.637 nan 8.150 nan 0.000 0.453 169 K N -0.941 119.537 120.400 0.130 0.000 2.557 169 K HA 0.469 4.810 4.320 0.035 0.000 0.261 169 K C -1.388 175.306 176.600 0.158 0.000 0.932 169 K CA -0.560 55.825 56.287 0.164 0.000 0.829 169 K CB 2.459 35.059 32.500 0.167 0.000 1.358 169 K HN 0.268 nan 8.250 nan 0.000 0.430 170 R N 1.192 121.772 120.500 0.134 0.000 2.533 170 R HA 0.361 4.721 4.340 0.035 0.000 0.288 170 R C -1.448 174.824 176.300 -0.047 0.000 1.039 170 R CA -0.245 55.891 56.100 0.060 0.000 0.909 170 R CB 1.887 32.227 30.300 0.066 0.000 1.195 170 R HN 0.568 nan 8.270 nan 0.000 0.438 171 T N 5.715 120.265 114.554 -0.007 0.000 2.779 171 T HA 0.475 4.846 4.350 0.035 0.000 0.280 171 T C -0.424 174.182 174.700 -0.156 0.000 0.987 171 T CA -0.430 61.640 62.100 -0.050 0.000 0.966 171 T CB 0.850 69.767 68.868 0.082 0.000 0.933 171 T HN 0.393 nan 8.240 nan 0.000 0.442 172 I N 3.645 124.060 120.570 -0.259 0.000 2.339 172 I HA 0.357 4.548 4.170 0.035 0.000 0.290 172 I C -0.345 175.633 176.117 -0.232 0.000 0.994 172 I CA -0.445 60.744 61.300 -0.186 0.000 1.191 172 I CB 1.194 39.046 38.000 -0.247 0.000 1.343 172 I HN 0.394 nan 8.210 nan 0.000 0.458 173 L N 6.801 127.925 121.223 -0.164 0.000 2.264 173 L HA 0.423 4.784 4.340 0.035 0.000 0.287 173 L C -0.538 176.304 176.870 -0.047 0.000 1.039 173 L CA -0.652 54.102 54.840 -0.144 0.000 0.829 173 L CB 0.922 42.871 42.059 -0.183 0.000 1.211 173 L HN 0.410 nan 8.230 nan 0.000 0.427 174 L N 3.378 124.582 121.223 -0.031 0.000 2.326 174 L HA 0.292 4.653 4.340 0.035 0.000 0.278 174 L C 0.052 176.920 176.870 -0.003 0.000 1.092 174 L CA 0.157 54.992 54.840 -0.009 0.000 0.810 174 L CB 0.970 42.992 42.059 -0.062 0.000 1.153 174 L HN 0.398 nan 8.230 nan 0.000 0.439 175 D N 6.040 126.434 120.400 -0.010 0.000 2.517 175 D HA 0.516 5.176 4.640 0.035 0.000 0.220 175 D C -0.491 175.809 176.300 -0.000 0.000 1.158 175 D CA 0.351 54.340 54.000 -0.018 0.000 0.992 175 D CB 0.518 41.292 40.800 -0.043 0.000 1.058 175 D HN 0.639 nan 8.370 nan 0.000 0.516 176 A N 0.640 123.457 122.820 -0.005 0.000 2.590 176 A HA 0.463 4.804 4.320 0.035 0.000 0.296 176 A C 0.496 178.077 177.584 -0.004 0.000 1.050 176 A CA -0.502 51.536 52.037 0.000 0.000 0.697 176 A CB 0.970 19.983 19.000 0.021 0.000 1.277 176 A HN 0.244 nan 8.150 nan 0.000 0.411 177 S N 0.191 115.888 115.700 -0.005 0.000 2.612 177 S HA 0.263 4.754 4.470 0.035 0.000 0.193 177 S C 0.740 175.362 174.600 0.037 0.000 0.898 177 S CA 0.984 59.186 58.200 0.004 0.000 0.872 177 S CB -0.563 62.626 63.200 -0.018 0.000 0.843 177 S HN 0.947 nan 8.310 nan 0.000 0.611 178 T N 4.423 118.987 114.554 0.018 0.000 2.853 178 T HA 0.400 4.771 4.350 0.035 0.000 0.298 178 T C -0.439 174.266 174.700 0.009 0.000 0.978 178 T CA -0.289 61.823 62.100 0.020 0.000 1.152 178 T CB 0.074 68.944 68.868 0.005 0.000 0.914 178 T HN 0.103 nan 8.240 nan 0.000 0.539 179 L N 4.269 125.494 121.223 0.004 0.000 2.410 179 L HA 0.186 4.546 4.340 0.035 0.000 0.273 179 L C 1.241 178.112 176.870 0.002 0.000 1.152 179 L CA 0.142 54.979 54.840 -0.005 0.000 0.855 179 L CB 0.192 42.224 42.059 -0.045 0.000 1.129 179 L HN 0.662 nan 8.230 nan 0.000 0.463 180 L N 0.703 121.918 121.223 -0.013 0.000 2.592 180 L HA 0.189 4.550 4.340 0.035 0.000 0.227 180 L C 1.087 177.924 176.870 -0.055 0.000 1.127 180 L CA 0.093 54.902 54.840 -0.051 0.000 0.884 180 L CB -0.228 41.775 42.059 -0.094 0.000 1.065 180 L HN 0.592 nan 8.230 nan 0.000 0.457 181 S N 0.933 116.632 115.700 -0.001 0.000 2.616 181 S HA 0.138 4.629 4.470 0.035 0.000 0.277 181 S C 1.362 175.987 174.600 0.042 0.000 1.234 181 S CA -0.702 57.521 58.200 0.039 0.000 1.028 181 S CB 0.781 64.123 63.200 0.237 0.000 0.988 181 S HN 0.415 nan 8.310 nan 0.000 0.522 182 N N 2.531 121.246 118.700 0.026 0.000 2.381 182 N HA -0.090 4.671 4.740 0.035 0.000 0.182 182 N C 0.081 175.605 175.510 0.024 0.000 1.025 182 N CA 0.880 53.941 53.050 0.018 0.000 0.888 182 N CB -0.753 37.739 38.487 0.009 0.000 0.965 182 N HN 0.724 nan 8.380 nan 0.000 0.438 183 N N -0.744 117.983 118.700 0.044 0.000 3.039 183 N HA 0.302 5.063 4.740 0.035 0.000 0.257 183 N C -1.583 173.954 175.510 0.046 0.000 1.497 183 N CA -0.863 52.202 53.050 0.025 0.000 0.861 183 N CB 0.691 39.184 38.487 0.010 0.000 1.479 183 N HN -0.024 nan 8.380 nan 0.000 0.547 184 L N 1.078 122.300 121.223 -0.001 0.000 2.581 184 L HA 0.380 4.741 4.340 0.035 0.000 0.241 184 L C 0.629 177.512 176.870 0.022 0.000 1.265 184 L CA -0.420 54.443 54.840 0.038 0.000 0.954 184 L CB 0.747 42.843 42.059 0.062 0.000 1.269 184 L HN 0.804 nan 8.230 nan 0.000 0.475 185 S N -0.235 115.428 115.700 -0.062 0.000 2.593 185 S HA 0.132 4.623 4.470 0.035 0.000 0.217 185 S C 0.719 175.138 174.600 -0.303 0.000 0.966 185 S CA -0.432 57.677 58.200 -0.152 0.000 0.914 185 S CB 0.063 63.209 63.200 -0.090 0.000 0.776 185 S HN 0.506 nan 8.310 nan 0.000 0.523 186 M N 0.010 119.418 119.600 -0.321 0.000 2.654 186 M HA 0.644 5.145 4.480 0.035 0.000 0.310 186 M C -1.386 174.518 176.300 -0.661 0.000 1.211 186 M CA -0.901 54.137 55.300 -0.437 0.000 0.947 186 M CB -0.094 32.255 32.600 -0.417 0.000 1.647 186 M HN -0.013 nan 8.290 nan 0.000 0.481 187 F N 1.063 120.792 119.950 -0.369 0.000 2.399 187 F HA 0.656 5.204 4.527 0.034 0.000 0.334 187 F C -0.568 174.988 175.800 -0.407 0.000 1.097 187 F CA -0.158 57.596 58.000 -0.410 0.000 1.076 187 F CB 1.183 39.718 39.000 -0.775 0.000 1.162 187 F HN 0.433 nan 8.300 nan 0.000 0.495 188 F N 0.000 119.987 119.950 0.061 0.000 2.286 188 F HA 0.000 4.549 4.527 0.036 0.000 0.279 188 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 188 F CB 0.000 38.864 39.000 -0.227 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574