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 3bor_1_A DATA FIRST_RESID 30 DATA SEQUENCE EIVDNFDDMN LKESLLRGIY AYGFEKPSAI QQRAIIPCIK GYDVIAQAQS DATA SEQUENCE GTGKTATFAI SILQQLEIEF KETQALVLAP TRELAQQIQK VILALGDYMG DATA SEQUENCE ATCHACIGXX XXXXXXXXXX XEAPHIVVGT PGRVFDMLNR RYLSPKWIKM DATA SEQUENCE FVLDEADEML SRGFKDQIYE IFQKLNTSIQ VVLLSATMPT DVLEVTKKFM DATA SEQUENCE RDPIRIL 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.587 176.600 -0.022 0.000 1.382 30 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 30 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 31 I N 1.766 122.322 120.570 -0.023 0.000 2.389 31 I HA 0.592 4.762 4.170 0.001 0.000 0.288 31 I C -0.494 175.602 176.117 -0.036 0.000 0.999 31 I CA -1.283 59.998 61.300 -0.032 0.000 1.129 31 I CB 2.028 40.009 38.000 -0.032 0.000 1.288 31 I HN 0.441 nan 8.210 nan 0.000 0.444 32 V N 5.557 125.443 119.914 -0.048 0.000 2.357 32 V HA 0.170 4.290 4.120 0.001 0.000 0.284 32 V C 0.211 176.248 176.094 -0.095 0.000 1.018 32 V CA -0.513 61.755 62.300 -0.053 0.000 0.841 32 V CB 1.485 33.285 31.823 -0.039 0.000 0.991 32 V HN 0.823 nan 8.190 nan 0.000 0.437 33 D N 2.860 123.207 120.400 -0.087 0.000 2.340 33 D HA 0.050 4.690 4.640 0.001 0.000 0.217 33 D C 0.182 176.393 176.300 -0.150 0.000 1.081 33 D CA -0.085 53.846 54.000 -0.114 0.000 0.842 33 D CB -0.055 40.703 40.800 -0.070 0.000 0.934 33 D HN 0.718 nan 8.370 nan 0.000 0.511 34 N N -2.094 116.517 118.700 -0.149 0.000 2.331 34 N HA 0.238 4.979 4.740 0.001 0.000 0.280 34 N C -0.454 174.990 175.510 -0.110 0.000 1.155 34 N CA -0.898 52.062 53.050 -0.150 0.000 0.822 34 N CB 0.534 39.013 38.487 -0.014 0.000 1.619 34 N HN -0.283 nan 8.380 nan 0.000 0.476 35 F N 0.335 120.321 119.950 0.061 0.000 2.202 35 F HA -0.082 4.446 4.527 0.001 0.000 0.301 35 F C 1.502 177.331 175.800 0.047 0.000 1.082 35 F CA 0.996 59.007 58.000 0.019 0.000 1.313 35 F CB -0.212 38.766 39.000 -0.036 0.000 1.024 35 F HN 0.571 nan 8.300 nan 0.000 0.495 36 D N -0.266 120.305 120.400 0.284 0.000 2.309 36 D HA -0.120 4.520 4.640 0.001 0.000 0.212 36 D C 1.211 177.581 176.300 0.115 0.000 0.968 36 D CA 1.037 55.156 54.000 0.199 0.000 0.882 36 D CB -0.343 40.566 40.800 0.182 0.000 0.918 36 D HN 0.293 nan 8.370 nan 0.000 0.503 37 D N -0.655 119.796 120.400 0.085 0.000 2.340 37 D HA 0.108 4.748 4.640 0.001 0.000 0.217 37 D C 1.416 177.743 176.300 0.045 0.000 1.081 37 D CA 0.027 54.057 54.000 0.050 0.000 0.842 37 D CB 0.104 40.921 40.800 0.027 0.000 0.934 37 D HN 0.249 nan 8.370 nan 0.000 0.511 38 M N -0.026 119.612 119.600 0.062 0.000 2.495 38 M HA 0.047 4.527 4.480 0.001 0.000 0.237 38 M C -0.150 176.181 176.300 0.050 0.000 1.131 38 M CA 0.032 55.365 55.300 0.055 0.000 1.032 38 M CB 0.167 32.815 32.600 0.079 0.000 1.513 38 M HN -0.147 nan 8.290 nan 0.000 0.488 39 N N 1.699 120.429 118.700 0.049 0.000 2.740 39 N HA -0.147 4.594 4.740 0.001 0.000 0.248 39 N C -0.917 174.613 175.510 0.033 0.000 1.062 39 N CA 0.710 53.784 53.050 0.039 0.000 0.704 39 N CB -1.639 36.867 38.487 0.032 0.000 0.968 39 N HN 0.398 nan 8.380 nan 0.000 0.547 40 L N 0.403 121.648 121.223 0.036 0.000 2.399 40 L HA 0.267 4.607 4.340 0.001 0.000 0.266 40 L C 1.190 178.066 176.870 0.011 0.000 1.114 40 L CA -0.551 54.298 54.840 0.016 0.000 0.804 40 L CB 0.715 42.773 42.059 -0.002 0.000 1.146 40 L HN -0.101 nan 8.230 nan 0.000 0.451 41 K N 1.196 121.597 120.400 0.001 0.000 2.414 41 K HA -0.051 4.270 4.320 0.001 0.000 0.272 41 K C 0.925 177.528 176.600 0.005 0.000 0.993 41 K CA 0.003 56.293 56.287 0.004 0.000 0.964 41 K CB 0.790 33.290 32.500 0.000 0.000 0.925 41 K HN 0.572 nan 8.250 nan 0.000 0.487 42 E N 1.706 121.916 120.200 0.018 0.000 2.070 42 E HA -0.269 4.081 4.350 0.001 0.000 0.197 42 E C 1.611 178.225 176.600 0.022 0.000 1.004 42 E CA 2.162 58.578 56.400 0.026 0.000 0.805 42 E CB 0.069 29.788 29.700 0.030 0.000 0.744 42 E HN 0.701 nan 8.360 nan 0.000 0.451 43 S N 0.401 116.119 115.700 0.030 0.000 2.399 43 S HA -0.181 4.290 4.470 0.001 0.000 0.231 43 S C 1.985 176.620 174.600 0.059 0.000 1.022 43 S CA 1.055 59.290 58.200 0.058 0.000 0.983 43 S CB -0.301 62.937 63.200 0.063 0.000 0.803 43 S HN 0.290 nan 8.310 nan 0.000 0.480 44 L N 1.557 122.786 121.223 0.009 0.000 2.049 44 L HA 0.286 4.627 4.340 0.001 0.000 0.203 44 L C 2.265 179.068 176.870 -0.111 0.000 1.074 44 L CA 1.358 56.179 54.840 -0.033 0.000 0.749 44 L CB -0.992 41.036 42.059 -0.052 0.000 0.907 44 L HN 0.315 nan 8.230 nan 0.000 0.439 45 L N -0.340 120.798 121.223 -0.141 0.000 2.089 45 L HA -0.284 4.057 4.340 0.001 0.000 0.213 45 L C 2.782 179.498 176.870 -0.256 0.000 1.079 45 L CA 1.774 56.439 54.840 -0.292 0.000 0.758 45 L CB -0.568 41.416 42.059 -0.125 0.000 0.891 45 L HN 0.355 nan 8.230 nan 0.000 0.433 46 R N 0.163 120.622 120.500 -0.068 0.000 2.081 46 R HA -0.147 4.193 4.340 0.001 0.000 0.235 46 R C 2.275 178.534 176.300 -0.068 0.000 1.131 46 R CA 1.594 57.657 56.100 -0.061 0.000 0.960 46 R CB -0.542 29.701 30.300 -0.095 0.000 0.856 46 R HN 0.360 nan 8.270 nan 0.000 0.436 47 G N 0.646 109.498 108.800 0.088 0.000 2.408 47 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 47 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 47 G C 1.443 176.412 174.900 0.115 0.000 1.150 47 G CA 0.881 46.130 45.100 0.249 0.000 0.776 47 G HN 0.293 nan 8.290 nan 0.000 0.542 48 I N -0.511 119.987 120.570 -0.120 0.000 2.179 48 I HA -0.164 4.006 4.170 0.001 0.000 0.242 48 I C 2.415 178.493 176.117 -0.066 0.000 1.088 48 I CA 0.988 62.138 61.300 -0.249 0.000 1.357 48 I CB -0.217 37.286 38.000 -0.828 0.000 1.051 48 I HN 0.104 nan 8.210 nan 0.000 0.409 49 Y N 0.543 120.855 120.300 0.019 0.000 2.263 49 Y HA -0.074 4.476 4.550 0.001 0.000 0.292 49 Y C 2.567 178.496 175.900 0.048 0.000 1.130 49 Y CA 0.646 58.769 58.100 0.039 0.000 1.179 49 Y CB -1.141 37.320 38.460 0.001 0.000 0.998 49 Y HN 0.102 nan 8.280 nan 0.000 0.532 50 A N -1.025 121.890 122.820 0.157 0.000 1.969 50 A HA -0.225 4.096 4.320 0.001 0.000 0.218 50 A C 2.076 179.742 177.584 0.137 0.000 1.169 50 A CA 1.253 53.356 52.037 0.111 0.000 0.635 50 A CB -1.213 17.833 19.000 0.077 0.000 0.810 50 A HN 0.570 nan 8.150 nan 0.000 0.445 51 Y N -0.343 119.990 120.300 0.054 0.000 2.242 51 Y HA 0.132 4.682 4.550 0.001 0.000 0.291 51 Y C 1.758 177.574 175.900 -0.140 0.000 1.137 51 Y CA 1.828 59.910 58.100 -0.030 0.000 1.181 51 Y CB 0.099 38.554 38.460 -0.007 0.000 0.989 51 Y HN 0.448 nan 8.280 nan 0.000 0.527 52 G N -2.141 106.733 108.800 0.122 0.000 2.227 52 G HA2 -0.204 3.756 3.960 0.001 0.000 0.168 52 G HA3 -0.204 3.756 3.960 0.001 0.000 0.168 52 G C -0.106 174.827 174.900 0.056 0.000 1.006 52 G CA -0.322 44.800 45.100 0.036 0.000 0.684 52 G HN 0.130 nan 8.290 nan 0.000 0.489 53 F N 1.264 121.346 119.950 0.222 0.000 2.563 53 F HA 0.517 5.044 4.527 0.001 0.000 0.363 53 F C 1.461 177.449 175.800 0.314 0.000 1.123 53 F CA 1.348 59.470 58.000 0.204 0.000 1.307 53 F CB 0.799 39.829 39.000 0.050 0.000 1.115 53 F HN 0.302 nan 8.300 nan 0.000 0.592 54 E N 1.121 121.646 120.200 0.541 0.000 2.419 54 E HA 0.381 4.731 4.350 0.001 0.000 0.197 54 E C 0.587 177.486 176.600 0.498 0.000 0.920 54 E CA 0.633 57.309 56.400 0.459 0.000 1.085 54 E CB -0.407 29.440 29.700 0.245 0.000 1.084 54 E HN 0.525 nan 8.360 nan 0.000 0.490 55 K N 2.239 122.842 120.400 0.337 0.000 2.270 55 K HA 0.650 4.971 4.320 0.001 0.000 0.255 55 K C -2.867 173.701 176.600 -0.053 0.000 0.936 55 K CA -1.749 54.595 56.287 0.094 0.000 0.809 55 K CB 0.982 33.513 32.500 0.053 0.000 1.131 55 K HN 0.266 nan 8.250 nan 0.000 0.427 56 P HA 0.089 nan 4.420 nan 0.000 0.271 56 P C 0.122 177.310 177.300 -0.186 0.000 1.216 56 P CA -0.015 62.745 63.100 -0.566 0.000 0.771 56 P CB 0.912 32.095 31.700 -0.861 0.000 0.864 57 S N 1.852 117.509 115.700 -0.071 0.000 2.596 57 S HA 0.274 4.744 4.470 0.001 0.000 0.260 57 S C 1.631 176.201 174.600 -0.049 0.000 1.336 57 S CA 0.005 58.193 58.200 -0.020 0.000 0.993 57 S CB 0.259 63.475 63.200 0.026 0.000 0.923 57 S HN 0.529 nan 8.310 nan 0.000 0.567 58 A N 1.006 123.811 122.820 -0.026 0.000 1.917 58 A HA -0.104 4.216 4.320 0.001 0.000 0.219 58 A C 2.060 179.626 177.584 -0.029 0.000 1.182 58 A CA 1.756 53.776 52.037 -0.029 0.000 0.633 58 A CB -1.073 17.919 19.000 -0.013 0.000 0.819 58 A HN 0.921 nan 8.150 nan 0.000 0.448 59 I N -0.173 120.387 120.570 -0.017 0.000 2.252 59 I HA -0.243 3.927 4.170 0.001 0.000 0.245 59 I C 2.402 178.506 176.117 -0.022 0.000 1.102 59 I CA 1.831 63.125 61.300 -0.010 0.000 1.385 59 I CB -0.437 37.568 38.000 0.007 0.000 1.064 59 I HN 0.445 nan 8.210 nan 0.000 0.414 60 Q N -0.341 119.433 119.800 -0.042 0.000 2.170 60 Q HA -0.238 4.102 4.340 0.001 0.000 0.203 60 Q C 2.162 178.112 176.000 -0.082 0.000 0.976 60 Q CA 1.607 57.374 55.803 -0.059 0.000 0.858 60 Q CB -0.206 28.483 28.738 -0.082 0.000 0.907 60 Q HN 0.637 nan 8.270 nan 0.000 0.433 61 Q N -0.260 119.478 119.800 -0.102 0.000 2.291 61 Q HA -0.068 4.272 4.340 0.001 0.000 0.205 61 Q C 1.757 177.723 176.000 -0.057 0.000 0.970 61 Q CA 0.766 56.508 55.803 -0.102 0.000 0.876 61 Q CB 0.189 28.867 28.738 -0.101 0.000 0.935 61 Q HN 0.268 nan 8.270 nan 0.000 0.455 62 R N -0.895 119.582 120.500 -0.038 0.000 2.167 62 R HA 0.184 4.525 4.340 0.001 0.000 0.201 62 R C 1.778 178.073 176.300 -0.008 0.000 1.024 62 R CA 0.799 56.885 56.100 -0.023 0.000 1.053 62 R CB 0.240 30.527 30.300 -0.021 0.000 0.987 62 R HN 0.074 nan 8.270 nan 0.000 0.493 63 A N 0.757 123.577 122.820 0.001 0.000 2.063 63 A HA 0.129 4.450 4.320 0.001 0.000 0.211 63 A C 1.960 179.568 177.584 0.040 0.000 1.177 63 A CA 0.157 52.208 52.037 0.023 0.000 0.759 63 A CB -0.051 18.968 19.000 0.031 0.000 0.857 63 A HN 0.053 nan 8.150 nan 0.000 0.468 64 I N 0.393 120.981 120.570 0.029 0.000 2.163 64 I HA -0.258 3.913 4.170 0.001 0.000 0.243 64 I C 2.198 178.349 176.117 0.056 0.000 1.085 64 I CA 1.058 62.382 61.300 0.041 0.000 1.347 64 I CB -0.292 37.730 38.000 0.037 0.000 1.044 64 I HN 0.238 nan 8.210 nan 0.000 0.408 65 I N 1.333 121.933 120.570 0.050 0.000 2.099 65 I HA -0.187 3.983 4.170 0.001 0.000 0.239 65 I C -0.104 176.084 176.117 0.119 0.000 1.066 65 I CA 2.099 63.441 61.300 0.069 0.000 1.324 65 I CB -2.923 35.109 38.000 0.053 0.000 1.037 65 I HN 0.169 nan 8.210 nan 0.000 0.401 66 P HA -0.086 nan 4.420 nan 0.000 0.218 66 P C 2.076 179.536 177.300 0.267 0.000 1.149 66 P CA 1.358 64.612 63.100 0.257 0.000 0.817 66 P CB -0.159 31.603 31.700 0.104 0.000 0.785 67 C N 0.450 119.841 119.300 0.152 0.000 2.432 67 C HA -0.104 4.356 4.460 0.001 0.000 0.277 67 C C 2.949 177.996 174.990 0.096 0.000 1.249 67 C CA 0.757 59.850 59.018 0.125 0.000 1.725 67 C CB -1.669 26.134 27.740 0.105 0.000 2.028 67 C HN 0.281 nan 8.230 nan 0.000 0.477 68 I N 0.011 120.629 120.570 0.080 0.000 2.394 68 I HA -0.132 4.038 4.170 0.001 0.000 0.251 68 I C 2.037 178.168 176.117 0.024 0.000 1.136 68 I CA 1.713 63.043 61.300 0.050 0.000 1.425 68 I CB -0.671 37.355 38.000 0.042 0.000 1.079 68 I HN 0.254 nan 8.210 nan 0.000 0.425 69 K N 1.485 121.906 120.400 0.034 0.000 2.515 69 K HA 0.105 4.426 4.320 0.001 0.000 0.196 69 K C 1.336 177.790 176.600 -0.244 0.000 1.038 69 K CA 0.792 57.035 56.287 -0.074 0.000 0.967 69 K CB -0.105 32.397 32.500 0.003 0.000 0.780 69 K HN 0.729 nan 8.250 nan 0.000 0.483 70 G N 0.397 109.122 108.800 -0.125 0.000 2.159 70 G HA2 -0.254 3.707 3.960 0.001 0.000 0.227 70 G HA3 -0.254 3.707 3.960 0.001 0.000 0.227 70 G C -0.291 174.543 174.900 -0.110 0.000 0.986 70 G CA -0.388 44.644 45.100 -0.112 0.000 0.651 70 G HN 0.177 nan 8.290 nan 0.000 0.523 71 Y N 1.494 121.819 120.300 0.041 0.000 2.379 71 Y HA 0.418 4.968 4.550 0.000 0.000 0.337 71 Y C 0.958 176.886 175.900 0.047 0.000 1.238 71 Y CA -0.399 57.725 58.100 0.040 0.000 1.405 71 Y CB 0.444 38.923 38.460 0.031 0.000 1.310 71 Y HN 0.056 nan 8.280 nan 0.000 0.569 72 D N 1.372 121.909 120.400 0.228 0.000 2.425 72 D HA 0.273 4.914 4.640 0.001 0.000 0.247 72 D C -0.839 175.535 176.300 0.123 0.000 1.147 72 D CA 0.297 54.388 54.000 0.151 0.000 0.879 72 D CB 0.949 41.827 40.800 0.130 0.000 1.179 72 D HN 0.140 nan 8.370 nan 0.000 0.456 73 V N 3.559 123.524 119.914 0.084 0.000 2.638 73 V HA 0.385 4.505 4.120 0.001 0.000 0.306 73 V C 0.053 176.159 176.094 0.020 0.000 1.052 73 V CA -0.773 61.559 62.300 0.053 0.000 0.885 73 V CB 1.916 33.779 31.823 0.067 0.000 0.999 73 V HN 0.345 nan 8.190 nan 0.000 0.424 74 I N 3.949 124.521 120.570 0.004 0.000 2.355 74 I HA 0.757 4.928 4.170 0.001 0.000 0.288 74 I C 0.203 176.316 176.117 -0.007 0.000 0.999 74 I CA -0.462 60.830 61.300 -0.013 0.000 1.163 74 I CB 1.718 39.704 38.000 -0.023 0.000 1.316 74 I HN 0.685 nan 8.210 nan 0.000 0.454 75 A N 5.805 128.622 122.820 -0.004 0.000 2.319 75 A HA 0.457 4.777 4.320 0.001 0.000 0.310 75 A C -0.524 177.061 177.584 0.003 0.000 1.152 75 A CA -0.542 51.499 52.037 0.007 0.000 0.783 75 A CB 1.210 20.227 19.000 0.028 0.000 1.184 75 A HN 0.729 nan 8.150 nan 0.000 0.474 76 Q N 1.819 121.620 119.800 0.001 0.000 2.389 76 Q HA 0.556 4.896 4.340 0.001 0.000 0.244 76 Q C -0.380 175.626 176.000 0.011 0.000 1.056 76 Q CA -0.040 55.763 55.803 0.001 0.000 0.908 76 Q CB 0.428 29.163 28.738 -0.005 0.000 1.273 76 Q HN 0.930 nan 8.270 nan 0.000 0.471 77 A N 3.826 126.658 122.820 0.020 0.000 2.515 77 A HA 0.526 4.847 4.320 0.001 0.000 0.298 77 A C -1.141 176.464 177.584 0.035 0.000 1.059 77 A CA -0.905 51.151 52.037 0.031 0.000 0.698 77 A CB 1.684 20.714 19.000 0.049 0.000 1.289 77 A HN 0.636 nan 8.150 nan 0.000 0.404 78 Q N 0.658 120.479 119.800 0.035 0.000 2.256 78 Q HA 0.433 4.774 4.340 0.001 0.000 0.232 78 Q C 0.147 176.177 176.000 0.050 0.000 0.965 78 Q CA -0.342 55.483 55.803 0.036 0.000 0.908 78 Q CB 0.780 29.535 28.738 0.030 0.000 1.209 78 Q HN 0.725 nan 8.270 nan 0.000 0.489 79 S N -0.138 115.591 115.700 0.050 0.000 2.558 79 S HA 0.451 4.921 4.470 0.001 0.000 0.291 79 S C 0.394 175.029 174.600 0.058 0.000 1.306 79 S CA 0.340 58.576 58.200 0.060 0.000 1.056 79 S CB 0.219 63.451 63.200 0.053 0.000 0.836 79 S HN 0.768 nan 8.310 nan 0.000 0.504 80 G N 1.231 110.070 108.800 0.064 0.000 2.358 80 G HA2 0.246 4.206 3.960 0.001 0.000 0.303 80 G HA3 0.246 4.206 3.960 0.001 0.000 0.303 80 G C 0.227 175.164 174.900 0.061 0.000 1.537 80 G CA -0.405 44.733 45.100 0.063 0.000 0.928 80 G HN 0.435 nan 8.290 nan 0.000 0.656 81 T N 0.697 115.298 114.554 0.079 0.000 2.746 81 T HA -0.042 4.309 4.350 0.001 0.000 0.267 81 T C 2.596 177.343 174.700 0.078 0.000 1.039 81 T CA 2.727 64.880 62.100 0.088 0.000 1.142 81 T CB -0.547 68.409 68.868 0.148 0.000 0.866 81 T HN 1.158 nan 8.240 nan 0.000 0.444 82 G N 1.464 110.331 108.800 0.111 0.000 2.440 82 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 82 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 82 G C 1.476 176.357 174.900 -0.031 0.000 1.154 82 G CA 1.128 46.265 45.100 0.062 0.000 0.767 82 G HN 0.468 nan 8.290 nan 0.000 0.552 83 K N -0.140 120.261 120.400 0.002 0.000 2.002 83 K HA -0.116 4.204 4.320 0.001 0.000 0.209 83 K C 2.608 179.151 176.600 -0.095 0.000 1.048 83 K CA 1.846 58.143 56.287 0.016 0.000 0.930 83 K CB -0.516 32.033 32.500 0.083 0.000 0.714 83 K HN 0.264 nan 8.250 nan 0.000 0.438 84 T N 0.945 115.387 114.554 -0.186 0.000 2.665 84 T HA -0.174 4.176 4.350 0.001 0.000 0.268 84 T C 1.893 176.130 174.700 -0.770 0.000 1.035 84 T CA 1.556 63.291 62.100 -0.609 0.000 1.151 84 T CB -0.380 68.309 68.868 -0.299 0.000 0.862 84 T HN 0.452 nan 8.240 nan 0.000 0.438 85 A N 1.092 123.665 122.820 -0.411 0.000 2.015 85 A HA -0.089 4.231 4.320 0.001 0.000 0.219 85 A C 2.515 179.882 177.584 -0.363 0.000 1.163 85 A CA 1.846 53.636 52.037 -0.411 0.000 0.646 85 A CB -1.095 17.610 19.000 -0.490 0.000 0.806 85 A HN 0.486 nan 8.150 nan 0.000 0.448 86 T N 0.426 114.818 114.554 -0.271 0.000 2.674 86 T HA -0.161 4.189 4.350 0.001 0.000 0.265 86 T C 1.553 176.236 174.700 -0.027 0.000 1.039 86 T CA 1.919 63.952 62.100 -0.112 0.000 1.150 86 T CB -0.545 68.315 68.868 -0.013 0.000 0.864 86 T HN 0.787 nan 8.240 nan 0.000 0.427 87 F N 1.453 121.389 119.950 -0.024 0.000 2.456 87 F HA 0.509 5.037 4.527 0.001 0.000 0.298 87 F C 2.377 178.173 175.800 -0.006 0.000 1.104 87 F CA -0.017 57.979 58.000 -0.006 0.000 1.435 87 F CB -0.975 38.028 39.000 0.004 0.000 1.078 87 F HN 0.105 nan 8.300 nan 0.000 0.546 88 A N 1.875 124.537 122.820 -0.263 0.000 1.877 88 A HA -0.086 4.235 4.320 0.001 0.000 0.216 88 A C 2.317 179.861 177.584 -0.066 0.000 1.186 88 A CA 2.032 53.983 52.037 -0.143 0.000 0.620 88 A CB -1.232 17.613 19.000 -0.257 0.000 0.822 88 A HN 0.499 nan 8.150 nan 0.000 0.443 89 I N -0.543 119.958 120.570 -0.115 0.000 2.226 89 I HA -0.232 3.938 4.170 0.001 0.000 0.245 89 I C 2.889 178.992 176.117 -0.022 0.000 1.100 89 I CA 1.514 62.757 61.300 -0.095 0.000 1.374 89 I CB -0.231 37.683 38.000 -0.143 0.000 1.057 89 I HN 0.457 nan 8.210 nan 0.000 0.413 90 S N 1.198 116.910 115.700 0.021 0.000 2.359 90 S HA -0.192 4.278 4.470 0.001 0.000 0.224 90 S C 2.068 176.708 174.600 0.066 0.000 1.035 90 S CA 1.505 59.741 58.200 0.059 0.000 1.018 90 S CB -0.363 62.900 63.200 0.104 0.000 0.876 90 S HN 0.340 nan 8.310 nan 0.000 0.448 91 I N 1.073 121.698 120.570 0.092 0.000 2.179 91 I HA -0.168 4.003 4.170 0.001 0.000 0.242 91 I C 2.355 178.502 176.117 0.050 0.000 1.088 91 I CA 1.189 62.545 61.300 0.093 0.000 1.357 91 I CB -0.403 37.680 38.000 0.137 0.000 1.051 91 I HN 0.307 nan 8.210 nan 0.000 0.409 92 L N 0.101 121.340 121.223 0.026 0.000 2.046 92 L HA -0.254 4.086 4.340 0.001 0.000 0.208 92 L C 2.666 179.527 176.870 -0.015 0.000 1.077 92 L CA 1.268 56.105 54.840 -0.005 0.000 0.747 92 L CB -0.582 41.467 42.059 -0.017 0.000 0.896 92 L HN 0.279 nan 8.230 nan 0.000 0.432 93 Q N 0.275 120.071 119.800 -0.007 0.000 2.170 93 Q HA -0.228 4.112 4.340 0.001 0.000 0.203 93 Q C 2.002 178.002 176.000 -0.000 0.000 0.976 93 Q CA 1.659 57.459 55.803 -0.006 0.000 0.858 93 Q CB -0.041 28.698 28.738 0.002 0.000 0.907 93 Q HN 0.511 nan 8.270 nan 0.000 0.433 94 Q N -0.701 119.106 119.800 0.012 0.000 2.408 94 Q HA 0.184 4.524 4.340 0.001 0.000 0.205 94 Q C -0.151 175.859 176.000 0.017 0.000 0.919 94 Q CA -0.261 55.554 55.803 0.020 0.000 0.932 94 Q CB 0.391 29.152 28.738 0.038 0.000 1.058 94 Q HN 0.325 nan 8.270 nan 0.000 0.517 95 L N 2.018 123.236 121.223 -0.008 0.000 2.485 95 L HA 0.008 4.349 4.340 0.001 0.000 0.275 95 L C 0.206 177.049 176.870 -0.044 0.000 1.207 95 L CA 0.431 55.246 54.840 -0.042 0.000 0.855 95 L CB 0.382 42.342 42.059 -0.164 0.000 1.114 95 L HN 0.088 nan 8.230 nan 0.000 0.485 96 E N 3.668 123.868 120.200 0.000 0.000 1.986 96 E HA 0.113 4.464 4.350 0.001 0.000 0.264 96 E C 0.688 177.291 176.600 0.005 0.000 1.023 96 E CA -0.420 55.994 56.400 0.024 0.000 0.834 96 E CB 0.904 30.652 29.700 0.080 0.000 1.111 96 E HN 0.492 nan 8.360 nan 0.000 0.417 97 I N 1.977 122.494 120.570 -0.088 0.000 2.264 97 I HA -0.245 3.926 4.170 0.001 0.000 0.248 97 I C 1.764 177.968 176.117 0.146 0.000 1.111 97 I CA 1.330 62.551 61.300 -0.132 0.000 1.382 97 I CB -0.520 37.419 38.000 -0.103 0.000 1.060 97 I HN 0.466 nan 8.210 nan 0.000 0.418 98 E N -0.019 120.247 120.200 0.110 0.000 2.418 98 E HA -0.092 4.258 4.350 0.001 0.000 0.197 98 E C 0.477 177.184 176.600 0.178 0.000 1.026 98 E CA 0.137 56.609 56.400 0.121 0.000 0.862 98 E CB -0.325 29.416 29.700 0.068 0.000 0.799 98 E HN 0.279 nan 8.360 nan 0.000 0.518 99 F N 2.881 122.839 119.950 0.014 0.000 2.368 99 F HA 0.176 4.703 4.527 0.001 0.000 0.362 99 F C 0.185 175.988 175.800 0.004 0.000 1.137 99 F CA -1.181 56.787 58.000 -0.054 0.000 1.161 99 F CB 0.514 39.443 39.000 -0.119 0.000 1.265 99 F HN -0.400 nan 8.300 nan 0.000 0.530 100 K N 5.850 126.093 120.400 -0.261 0.000 2.278 100 K HA 0.213 4.533 4.320 0.001 0.000 0.237 100 K C -0.408 175.891 176.600 -0.500 0.000 1.229 100 K CA 0.074 56.172 56.287 -0.314 0.000 1.155 100 K CB -0.279 32.095 32.500 -0.210 0.000 1.590 100 K HN 0.571 nan 8.250 nan 0.000 0.290 101 E N 0.172 120.021 120.200 -0.585 0.000 2.413 101 E HA 0.222 4.573 4.350 0.001 0.000 0.277 101 E C -0.746 175.754 176.600 -0.166 0.000 0.958 101 E CA -0.651 55.462 56.400 -0.478 0.000 0.779 101 E CB 1.665 30.803 29.700 -0.938 0.000 1.278 101 E HN 0.019 nan 8.360 nan 0.000 0.456 102 T N 2.419 116.963 114.554 -0.016 0.000 2.769 102 T HA 0.107 4.457 4.350 0.001 0.000 0.293 102 T C 0.978 175.773 174.700 0.157 0.000 0.931 102 T CA 0.343 62.489 62.100 0.077 0.000 1.139 102 T CB 0.333 69.246 68.868 0.075 0.000 0.881 102 T HN 0.286 nan 8.240 nan 0.000 0.532 103 Q N 1.227 121.133 119.800 0.177 0.000 2.317 103 Q HA 0.420 4.761 4.340 0.001 0.000 0.220 103 Q C 0.482 176.586 176.000 0.175 0.000 0.873 103 Q CA -0.137 55.791 55.803 0.208 0.000 0.936 103 Q CB 0.848 29.715 28.738 0.215 0.000 1.105 103 Q HN 0.742 nan 8.270 nan 0.000 0.520 104 A N 0.959 123.879 122.820 0.167 0.000 2.520 104 A HA 0.661 4.981 4.320 0.001 0.000 0.298 104 A C -2.000 175.692 177.584 0.180 0.000 1.051 104 A CA -0.549 51.590 52.037 0.171 0.000 0.690 104 A CB 1.553 20.651 19.000 0.164 0.000 1.281 104 A HN 0.104 nan 8.150 nan 0.000 0.402 105 L N 2.396 123.751 121.223 0.219 0.000 2.406 105 L HA 0.743 5.083 4.340 0.001 0.000 0.272 105 L C -1.400 175.625 176.870 0.258 0.000 0.980 105 L CA -0.379 54.611 54.840 0.250 0.000 0.831 105 L CB 1.937 44.167 42.059 0.286 0.000 1.253 105 L HN 0.481 nan 8.230 nan 0.000 0.406 106 V N 6.105 126.118 119.914 0.165 0.000 2.448 106 V HA 0.518 4.638 4.120 0.001 0.000 0.295 106 V C -0.144 175.981 176.094 0.052 0.000 1.025 106 V CA -0.596 61.732 62.300 0.046 0.000 0.859 106 V CB 1.694 33.551 31.823 0.056 0.000 0.988 106 V HN 0.601 nan 8.190 nan 0.000 0.431 107 L N 4.197 125.403 121.223 -0.028 0.000 2.317 107 L HA 0.923 5.263 4.340 0.001 0.000 0.281 107 L C 0.168 177.030 176.870 -0.012 0.000 1.024 107 L CA -0.395 54.454 54.840 0.015 0.000 0.810 107 L CB 1.770 43.849 42.059 0.034 0.000 1.240 107 L HN 0.768 nan 8.230 nan 0.000 0.427 108 A N 3.877 126.720 122.820 0.038 0.000 2.469 108 A HA 0.773 5.093 4.320 0.001 0.000 0.299 108 A C -2.270 175.385 177.584 0.118 0.000 1.098 108 A CA -1.297 50.779 52.037 0.064 0.000 0.737 108 A CB 1.624 20.669 19.000 0.076 0.000 1.312 108 A HN 0.509 nan 8.150 nan 0.000 0.414 109 P HA -0.003 nan 4.420 nan 0.000 0.221 109 P C 0.599 178.056 177.300 0.261 0.000 1.150 109 P CA 1.823 65.092 63.100 0.281 0.000 0.800 109 P CB -0.009 31.793 31.700 0.171 0.000 0.787 110 T N -5.064 109.578 114.554 0.146 0.000 2.864 110 T HA 0.352 4.702 4.350 0.001 0.000 0.299 110 T C 1.055 175.798 174.700 0.072 0.000 1.166 110 T CA -0.636 61.532 62.100 0.112 0.000 1.007 110 T CB 2.344 71.269 68.868 0.094 0.000 1.219 110 T HN -0.063 nan 8.240 nan 0.000 0.506 111 R N 0.915 121.448 120.500 0.055 0.000 2.096 111 R HA -0.004 4.337 4.340 0.001 0.000 0.235 111 R C 1.666 177.988 176.300 0.035 0.000 1.127 111 R CA 1.718 57.839 56.100 0.034 0.000 0.968 111 R CB -1.927 28.389 30.300 0.026 0.000 0.861 111 R HN 0.918 nan 8.270 nan 0.000 0.440 112 E N 0.316 120.542 120.200 0.043 0.000 2.107 112 E HA -0.016 4.334 4.350 0.001 0.000 0.191 112 E C 2.123 178.753 176.600 0.050 0.000 0.982 112 E CA 1.246 57.670 56.400 0.041 0.000 0.809 112 E CB -0.202 29.521 29.700 0.039 0.000 0.756 112 E HN 0.264 nan 8.360 nan 0.000 0.459 113 L N 0.961 122.221 121.223 0.062 0.000 2.046 113 L HA -0.157 4.183 4.340 0.001 0.000 0.208 113 L C 2.264 179.183 176.870 0.081 0.000 1.077 113 L CA 1.757 56.642 54.840 0.076 0.000 0.747 113 L CB -0.466 41.644 42.059 0.086 0.000 0.896 113 L HN 0.037 nan 8.230 nan 0.000 0.432 114 A N -1.260 121.600 122.820 0.067 0.000 1.908 114 A HA -0.300 4.021 4.320 0.001 0.000 0.218 114 A C 2.196 179.809 177.584 0.048 0.000 1.181 114 A CA 2.017 54.089 52.037 0.059 0.000 0.627 114 A CB -0.610 18.409 19.000 0.031 0.000 0.818 114 A HN 0.626 nan 8.150 nan 0.000 0.445 115 Q N -1.151 118.669 119.800 0.034 0.000 2.124 115 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 115 Q C 2.395 178.421 176.000 0.043 0.000 0.977 115 Q CA 1.435 57.254 55.803 0.027 0.000 0.850 115 Q CB -0.203 28.547 28.738 0.019 0.000 0.901 115 Q HN 0.802 nan 8.270 nan 0.000 0.429 116 Q N 1.062 120.895 119.800 0.055 0.000 2.084 116 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 116 Q C 1.956 177.999 176.000 0.071 0.000 0.978 116 Q CA 1.319 57.161 55.803 0.064 0.000 0.844 116 Q CB -0.098 28.681 28.738 0.069 0.000 0.898 116 Q HN 0.463 nan 8.270 nan 0.000 0.426 117 I N 0.843 121.466 120.570 0.089 0.000 2.179 117 I HA -0.295 3.876 4.170 0.001 0.000 0.242 117 I C 2.819 178.985 176.117 0.083 0.000 1.088 117 I CA 1.468 62.831 61.300 0.105 0.000 1.357 117 I CB -0.417 37.707 38.000 0.207 0.000 1.051 117 I HN 0.345 nan 8.210 nan 0.000 0.409 118 Q N 1.538 121.383 119.800 0.075 0.000 2.096 118 Q HA -0.297 4.043 4.340 0.001 0.000 0.204 118 Q C 2.238 178.272 176.000 0.056 0.000 0.982 118 Q CA 1.939 57.778 55.803 0.061 0.000 0.850 118 Q CB -0.027 28.732 28.738 0.035 0.000 0.901 118 Q HN 0.382 nan 8.270 nan 0.000 0.422 119 K N -0.462 119.972 120.400 0.057 0.000 2.026 119 K HA -0.127 4.194 4.320 0.001 0.000 0.208 119 K C 1.985 178.645 176.600 0.100 0.000 1.048 119 K CA 1.456 57.782 56.287 0.064 0.000 0.929 119 K CB -0.007 32.528 32.500 0.059 0.000 0.713 119 K HN 0.115 nan 8.250 nan 0.000 0.439 120 V N 1.590 121.567 119.914 0.104 0.000 2.295 120 V HA -0.267 3.854 4.120 0.001 0.000 0.246 120 V C 2.286 178.418 176.094 0.063 0.000 1.049 120 V CA 1.820 64.191 62.300 0.119 0.000 1.024 120 V CB -0.346 31.486 31.823 0.014 0.000 0.648 120 V HN 0.334 nan 8.190 nan 0.000 0.447 121 I N -0.540 120.047 120.570 0.029 0.000 2.179 121 I HA -0.271 3.899 4.170 0.001 0.000 0.242 121 I C 2.317 178.461 176.117 0.046 0.000 1.088 121 I CA 1.676 62.992 61.300 0.026 0.000 1.357 121 I CB -0.286 37.746 38.000 0.054 0.000 1.051 121 I HN 0.256 nan 8.210 nan 0.000 0.409 122 L N 0.212 121.468 121.223 0.054 0.000 2.093 122 L HA -0.163 4.177 4.340 0.001 0.000 0.208 122 L C 2.807 179.694 176.870 0.028 0.000 1.085 122 L CA 1.108 55.970 54.840 0.036 0.000 0.755 122 L CB -0.649 41.427 42.059 0.029 0.000 0.904 122 L HN 0.236 nan 8.230 nan 0.000 0.435 123 A N 0.237 123.106 122.820 0.082 0.000 1.877 123 A HA -0.162 4.158 4.320 0.001 0.000 0.216 123 A C 2.212 179.892 177.584 0.159 0.000 1.186 123 A CA 1.381 53.495 52.037 0.127 0.000 0.620 123 A CB -0.716 18.439 19.000 0.258 0.000 0.822 123 A HN 0.346 nan 8.150 nan 0.000 0.443 124 L N -0.837 120.481 121.223 0.158 0.000 2.201 124 L HA -0.084 4.257 4.340 0.001 0.000 0.212 124 L C 2.328 179.237 176.870 0.066 0.000 1.105 124 L CA 0.921 55.824 54.840 0.104 0.000 0.775 124 L CB -0.335 41.721 42.059 -0.004 0.000 0.913 124 L HN 0.509 nan 8.230 nan 0.000 0.440 125 G N -1.905 106.913 108.800 0.031 0.000 3.284 125 G HA2 -0.108 3.853 3.960 0.001 0.000 0.236 125 G HA3 -0.108 3.853 3.960 0.001 0.000 0.236 125 G C 0.807 175.677 174.900 -0.049 0.000 1.158 125 G CA -0.101 45.004 45.100 0.009 0.000 0.774 125 G HN 0.182 nan 8.290 nan 0.000 0.545 126 D N -0.020 120.287 120.400 -0.154 0.000 2.312 126 D HA -0.051 4.589 4.640 0.001 0.000 0.211 126 D C 0.984 176.898 176.300 -0.642 0.000 0.964 126 D CA 0.603 54.352 54.000 -0.419 0.000 0.877 126 D CB 0.077 40.513 40.800 -0.607 0.000 0.924 126 D HN 0.434 nan 8.370 nan 0.000 0.515 127 Y N -0.453 119.861 120.300 0.023 0.000 2.485 127 Y HA 0.231 4.782 4.550 0.001 0.000 0.260 127 Y C 1.508 177.416 175.900 0.014 0.000 1.173 127 Y CA -0.070 58.041 58.100 0.019 0.000 1.252 127 Y CB -0.170 38.302 38.460 0.020 0.000 1.123 127 Y HN 0.058 nan 8.280 nan 0.000 0.524 128 M N -2.902 116.733 119.600 0.058 0.000 2.289 128 M HA 0.595 5.075 4.480 0.001 0.000 0.335 128 M C 1.146 177.459 176.300 0.022 0.000 0.961 128 M CA 0.642 55.967 55.300 0.041 0.000 1.018 128 M CB 0.912 33.528 32.600 0.026 0.000 1.678 128 M HN 0.096 nan 8.290 nan 0.000 0.589 129 G N 2.028 110.838 108.800 0.017 0.000 2.160 129 G HA2 -0.162 3.799 3.960 0.001 0.000 0.244 129 G HA3 -0.162 3.799 3.960 0.001 0.000 0.244 129 G C 0.139 175.110 174.900 0.119 0.000 1.022 129 G CA 0.171 45.301 45.100 0.049 0.000 0.741 129 G HN 0.994 nan 8.290 nan 0.000 0.508 130 A N 0.412 123.284 122.820 0.086 0.000 2.450 130 A HA 0.731 5.052 4.320 0.001 0.000 0.255 130 A C 0.901 178.617 177.584 0.220 0.000 1.096 130 A CA 1.045 53.190 52.037 0.181 0.000 0.778 130 A CB 0.327 19.367 19.000 0.066 0.000 1.031 130 A HN 1.738 nan 8.150 nan 0.000 0.494 131 T N -1.196 113.569 114.554 0.351 0.000 2.925 131 T HA 0.582 4.933 4.350 0.001 0.000 0.285 131 T C -0.543 174.225 174.700 0.114 0.000 1.021 131 T CA -0.791 61.371 62.100 0.103 0.000 1.042 131 T CB 1.311 70.132 68.868 -0.078 0.000 1.037 131 T HN 1.332 nan 8.240 nan 0.000 0.481 132 C N 3.058 122.411 119.300 0.088 0.000 2.832 132 C HA 0.621 5.081 4.460 0.001 0.000 0.383 132 C C -1.140 173.925 174.990 0.126 0.000 1.046 132 C CA -0.574 58.512 59.018 0.113 0.000 1.242 132 C CB -0.287 27.515 27.740 0.103 0.000 1.693 132 C HN 1.258 nan 8.230 nan 0.000 0.497 133 H N 3.868 122.958 119.070 0.034 0.000 2.457 133 H HA 0.721 5.278 4.556 0.001 0.000 0.335 133 H C -0.052 175.302 175.328 0.043 0.000 1.115 133 H CA 0.509 56.573 56.048 0.026 0.000 1.219 133 H CB 1.736 31.505 29.762 0.012 0.000 1.471 133 H HN 0.967 nan 8.280 nan 0.000 0.491 134 A N 4.117 126.643 122.820 -0.491 0.000 2.276 134 A HA 0.320 4.640 4.320 0.001 0.000 0.300 134 A C -0.295 176.846 177.584 -0.739 0.000 1.235 134 A CA -0.536 51.246 52.037 -0.424 0.000 0.867 134 A CB -0.251 18.631 19.000 -0.196 0.000 1.137 134 A HN 0.868 nan 8.150 nan 0.000 0.527 135 C N 5.601 124.681 119.300 -0.366 0.000 2.125 135 C HA 0.601 5.062 4.460 0.001 0.000 0.355 135 C C 0.891 175.861 174.990 -0.033 0.000 1.047 135 C CA -0.349 58.608 59.018 -0.102 0.000 1.501 135 C CB -2.379 25.415 27.740 0.089 0.000 1.783 135 C HN 0.748 nan 8.230 nan 0.000 0.455 136 I N 2.826 123.374 120.570 -0.037 0.000 4.160 136 I HA 0.487 4.658 4.170 0.001 0.000 0.325 136 I C 0.852 176.977 176.117 0.014 0.000 1.455 136 I CA 0.207 61.501 61.300 -0.010 0.000 1.142 136 I CB -0.405 37.582 38.000 -0.023 0.000 1.262 136 I HN 0.710 nan 8.210 nan 0.000 0.483 152 A N 3.466 126.192 122.820 -0.158 0.000 2.409 152 A HA 0.778 5.098 4.320 0.001 0.000 0.262 152 A C -1.908 175.556 177.584 -0.201 0.000 1.113 152 A CA -0.889 51.054 52.037 -0.157 0.000 0.790 152 A CB 0.004 18.925 19.000 -0.132 0.000 1.046 152 A HN 0.512 nan 8.150 nan 0.000 0.496 153 P HA 0.153 nan 4.420 nan 0.000 0.274 153 P C -0.034 177.178 177.300 -0.146 0.000 1.237 153 P CA -0.000 62.999 63.100 -0.167 0.000 0.793 153 P CB 0.470 32.152 31.700 -0.031 0.000 0.977 154 H N 0.382 119.454 119.070 0.003 0.000 2.387 154 H HA 0.035 4.592 4.556 0.001 0.000 0.299 154 H C 0.618 175.981 175.328 0.058 0.000 1.090 154 H CA 0.992 57.051 56.048 0.018 0.000 1.332 154 H CB -0.154 29.625 29.762 0.029 0.000 1.386 154 H HN 0.294 nan 8.280 nan 0.000 0.516 155 I N 0.285 120.966 120.570 0.184 0.000 2.582 155 I HA 0.276 4.447 4.170 0.001 0.000 0.292 155 I C -1.109 175.104 176.117 0.161 0.000 1.066 155 I CA -0.837 60.565 61.300 0.170 0.000 1.053 155 I CB 3.215 41.316 38.000 0.169 0.000 1.241 155 I HN -0.199 nan 8.210 nan 0.000 0.421 156 V N 5.692 125.706 119.914 0.166 0.000 2.604 156 V HA 0.590 4.711 4.120 0.001 0.000 0.305 156 V C -0.507 175.676 176.094 0.149 0.000 1.043 156 V CA -0.732 61.679 62.300 0.184 0.000 0.888 156 V CB 2.256 34.205 31.823 0.211 0.000 0.995 156 V HN 0.516 nan 8.190 nan 0.000 0.429 157 V N 1.827 121.803 119.914 0.103 0.000 2.588 157 V HA 1.123 5.243 4.120 0.001 0.000 0.304 157 V C -0.085 176.033 176.094 0.039 0.000 1.042 157 V CA 0.154 62.504 62.300 0.084 0.000 0.877 157 V CB 1.211 33.090 31.823 0.092 0.000 0.996 157 V HN 1.189 nan 8.190 nan 0.000 0.425 158 G N 2.494 111.326 108.800 0.054 0.000 2.488 158 G HA2 0.636 4.597 3.960 0.001 0.000 0.301 158 G HA3 0.636 4.597 3.960 0.001 0.000 0.301 158 G C -0.481 174.435 174.900 0.027 0.000 1.339 158 G CA -0.018 45.099 45.100 0.029 0.000 0.803 158 G HN 1.398 nan 8.290 nan 0.000 0.482 159 T N -0.829 113.721 114.554 -0.007 0.000 2.899 159 T HA 0.487 4.837 4.350 0.001 0.000 0.295 159 T C -1.534 173.102 174.700 -0.106 0.000 1.033 159 T CA -1.049 61.006 62.100 -0.075 0.000 1.084 159 T CB 1.892 70.687 68.868 -0.122 0.000 0.979 159 T HN 0.121 nan 8.240 nan 0.000 0.532 160 P HA -0.050 nan 4.420 nan 0.000 0.216 160 P C 1.828 179.078 177.300 -0.084 0.000 1.153 160 P CA 1.436 64.465 63.100 -0.119 0.000 0.858 160 P CB -0.410 31.171 31.700 -0.198 0.000 0.789 161 G N 0.028 108.696 108.800 -0.221 0.000 2.433 161 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 161 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 161 G C 1.667 176.611 174.900 0.073 0.000 1.186 161 G CA 0.541 45.612 45.100 -0.049 0.000 0.779 161 G HN 0.135 nan 8.290 nan 0.000 0.543 162 R N 0.163 120.674 120.500 0.019 0.000 2.096 162 R HA 0.005 4.345 4.340 0.001 0.000 0.235 162 R C 2.675 179.032 176.300 0.094 0.000 1.127 162 R CA 0.792 56.927 56.100 0.058 0.000 0.968 162 R CB -1.223 29.100 30.300 0.038 0.000 0.861 162 R HN 0.366 nan 8.270 nan 0.000 0.440 163 V N 0.997 120.974 119.914 0.104 0.000 2.358 163 V HA -0.207 3.913 4.120 0.001 0.000 0.246 163 V C 2.088 178.272 176.094 0.151 0.000 1.047 163 V CA 1.495 63.874 62.300 0.132 0.000 1.035 163 V CB -0.651 31.260 31.823 0.147 0.000 0.658 163 V HN 0.102 nan 8.190 nan 0.000 0.452 164 F N 1.857 121.815 119.950 0.014 0.000 2.095 164 F HA -0.201 4.326 4.527 0.001 0.000 0.298 164 F C 2.146 177.937 175.800 -0.013 0.000 1.104 164 F CA 2.023 60.025 58.000 0.003 0.000 1.232 164 F CB -0.498 38.505 39.000 0.005 0.000 0.987 164 F HN 0.239 nan 8.300 nan 0.000 0.475 165 D N 0.148 120.524 120.400 -0.040 0.000 2.097 165 D HA -0.254 4.387 4.640 0.001 0.000 0.195 165 D C 2.431 178.633 176.300 -0.162 0.000 0.989 165 D CA 1.680 55.586 54.000 -0.156 0.000 0.827 165 D CB -0.613 40.176 40.800 -0.018 0.000 0.966 165 D HN 0.372 nan 8.370 nan 0.000 0.456 166 M N 0.052 119.631 119.600 -0.036 0.000 2.108 166 M HA -0.147 4.334 4.480 0.001 0.000 0.261 166 M C 2.017 178.265 176.300 -0.085 0.000 1.066 166 M CA 1.158 56.466 55.300 0.013 0.000 1.107 166 M CB 0.023 32.698 32.600 0.125 0.000 1.356 166 M HN -0.014 nan 8.290 nan 0.000 0.406 167 L N 0.018 121.181 121.223 -0.100 0.000 2.056 167 L HA -0.252 4.089 4.340 0.001 0.000 0.207 167 L C 2.091 178.825 176.870 -0.227 0.000 1.078 167 L CA 1.028 55.787 54.840 -0.134 0.000 0.749 167 L CB -0.873 41.127 42.059 -0.099 0.000 0.901 167 L HN 0.343 nan 8.230 nan 0.000 0.433 168 N N 0.267 118.762 118.700 -0.342 0.000 2.244 168 N HA -0.123 4.617 4.740 0.001 0.000 0.183 168 N C 1.619 176.932 175.510 -0.329 0.000 1.016 168 N CA 1.074 53.903 53.050 -0.368 0.000 0.866 168 N CB -0.131 38.047 38.487 -0.515 0.000 0.980 168 N HN 0.328 nan 8.380 nan 0.000 0.430 169 R N 0.562 120.814 120.500 -0.413 0.000 2.317 169 R HA 0.252 4.592 4.340 0.001 0.000 0.208 169 R C -0.008 175.944 176.300 -0.579 0.000 0.914 169 R CA -0.118 55.623 56.100 -0.598 0.000 1.060 169 R CB 0.316 30.013 30.300 -1.005 0.000 1.015 169 R HN 0.129 nan 8.270 nan 0.000 0.498 170 R N -1.038 119.267 120.500 -0.324 0.000 3.770 170 R HA -0.214 4.126 4.340 0.001 0.000 0.305 170 R C -0.146 176.148 176.300 -0.010 0.000 1.184 170 R CA 0.677 56.687 56.100 -0.151 0.000 0.823 170 R CB -1.899 28.338 30.300 -0.105 0.000 1.285 170 R HN 0.268 nan 8.270 nan 0.000 0.499 171 Y N -0.406 119.861 120.300 -0.056 0.000 2.475 171 Y HA 0.179 4.729 4.550 0.001 0.000 0.289 171 Y C 1.033 176.900 175.900 -0.056 0.000 1.121 171 Y CA 0.145 58.212 58.100 -0.056 0.000 1.257 171 Y CB 0.333 38.762 38.460 -0.051 0.000 1.026 171 Y HN 0.169 nan 8.280 nan 0.000 0.555 172 L N -0.408 120.874 121.223 0.097 0.000 2.349 172 L HA 0.513 4.853 4.340 0.001 0.000 0.278 172 L C -0.203 176.671 176.870 0.007 0.000 0.996 172 L CA -0.830 54.039 54.840 0.047 0.000 0.825 172 L CB 1.803 43.896 42.059 0.056 0.000 1.243 172 L HN -0.179 nan 8.230 nan 0.000 0.412 173 S N 5.883 121.589 115.700 0.011 0.000 2.499 173 S HA 0.563 5.033 4.470 0.001 0.000 0.279 173 S C -1.657 172.914 174.600 -0.048 0.000 1.219 173 S CA -1.139 57.048 58.200 -0.021 0.000 1.062 173 S CB 0.931 64.140 63.200 0.015 0.000 0.978 173 S HN 0.686 nan 8.310 nan 0.000 0.489 174 P HA 0.074 nan 4.420 nan 0.000 0.249 174 P C 0.884 178.058 177.300 -0.210 0.000 1.229 174 P CA 0.219 63.233 63.100 -0.143 0.000 0.788 174 P CB 0.182 31.776 31.700 -0.177 0.000 1.072 175 K N -0.182 120.026 120.400 -0.319 0.000 2.097 175 K HA -0.126 4.195 4.320 0.001 0.000 0.206 175 K C 0.870 177.024 176.600 -0.744 0.000 1.049 175 K CA 1.479 57.374 56.287 -0.654 0.000 0.933 175 K CB -0.263 31.674 32.500 -0.938 0.000 0.717 175 K HN 0.180 nan 8.250 nan 0.000 0.442 176 W N 0.707 122.031 121.300 0.039 0.000 3.005 176 W HA 0.340 5.000 4.660 0.001 0.000 0.374 176 W C -0.444 176.122 176.519 0.079 0.000 1.076 176 W CA -0.866 56.544 57.345 0.108 0.000 1.794 176 W CB 0.371 29.931 29.460 0.166 0.000 1.113 176 W HN -0.178 nan 8.180 nan 0.000 0.584 177 I N 2.416 123.065 120.570 0.131 0.000 2.505 177 I HA 0.001 4.172 4.170 0.001 0.000 0.287 177 I C 0.925 177.092 176.117 0.082 0.000 1.104 177 I CA 0.677 62.038 61.300 0.101 0.000 1.387 177 I CB 0.878 38.889 38.000 0.019 0.000 1.404 177 I HN 0.077 nan 8.210 nan 0.000 0.528 178 K N 5.599 126.074 120.400 0.126 0.000 2.367 178 K HA 0.348 4.669 4.320 0.001 0.000 0.195 178 K C -0.070 176.596 176.600 0.110 0.000 1.060 178 K CA 0.454 56.804 56.287 0.105 0.000 1.022 178 K CB 0.501 33.073 32.500 0.120 0.000 0.894 178 K HN 0.539 nan 8.250 nan 0.000 0.540 179 M N 0.883 120.568 119.600 0.142 0.000 2.327 179 M HA 0.335 4.815 4.480 0.001 0.000 0.298 179 M C -1.616 174.839 176.300 0.259 0.000 1.065 179 M CA -0.833 54.570 55.300 0.172 0.000 0.916 179 M CB 2.338 35.025 32.600 0.144 0.000 1.630 179 M HN -0.169 nan 8.290 nan 0.000 0.442 180 F N 3.677 123.664 119.950 0.062 0.000 2.499 180 F HA 0.709 5.237 4.527 0.001 0.000 0.333 180 F C -1.595 174.227 175.800 0.037 0.000 1.138 180 F CA -1.165 56.873 58.000 0.062 0.000 0.945 180 F CB 1.188 40.244 39.000 0.092 0.000 1.181 180 F HN 0.246 nan 8.300 nan 0.000 0.435 181 V N 7.292 127.091 119.914 -0.192 0.000 2.448 181 V HA 0.445 4.566 4.120 0.001 0.000 0.295 181 V C -0.384 175.402 176.094 -0.514 0.000 1.025 181 V CA -0.747 61.339 62.300 -0.357 0.000 0.859 181 V CB 1.833 33.417 31.823 -0.398 0.000 0.988 181 V HN 0.591 nan 8.190 nan 0.000 0.431 182 L N 4.018 124.955 121.223 -0.478 0.000 2.301 182 L HA 0.532 4.872 4.340 0.001 0.000 0.278 182 L C -0.605 176.096 176.870 -0.281 0.000 1.022 182 L CA -0.328 54.289 54.840 -0.371 0.000 0.854 182 L CB 1.366 43.232 42.059 -0.321 0.000 1.226 182 L HN 0.552 nan 8.230 nan 0.000 0.429 183 D N 3.128 123.378 120.400 -0.250 0.000 2.177 183 D HA 0.163 4.804 4.640 0.001 0.000 0.247 183 D C 0.078 176.350 176.300 -0.047 0.000 1.063 183 D CA 0.035 53.934 54.000 -0.169 0.000 0.867 183 D CB 0.920 41.634 40.800 -0.144 0.000 1.168 183 D HN 0.487 nan 8.370 nan 0.000 0.445 184 E N 1.630 121.820 120.200 -0.015 0.000 2.228 184 E HA -0.290 4.061 4.350 0.001 0.000 0.213 184 E C 0.591 177.184 176.600 -0.011 0.000 1.282 184 E CA 0.351 56.752 56.400 0.003 0.000 0.707 184 E CB -1.253 28.466 29.700 0.031 0.000 1.150 184 E HN 0.512 nan 8.360 nan 0.000 0.362 185 A N 1.531 124.328 122.820 -0.038 0.000 1.940 185 A HA -0.289 4.031 4.320 0.001 0.000 0.219 185 A C 1.913 179.473 177.584 -0.041 0.000 1.176 185 A CA 2.075 54.085 52.037 -0.044 0.000 0.631 185 A CB -0.249 18.704 19.000 -0.080 0.000 0.814 185 A HN 0.582 nan 8.150 nan 0.000 0.446 186 D N 0.014 120.389 120.400 -0.043 0.000 2.104 186 D HA -0.214 4.427 4.640 0.001 0.000 0.194 186 D C 1.487 177.752 176.300 -0.058 0.000 0.994 186 D CA 1.575 55.545 54.000 -0.049 0.000 0.830 186 D CB -0.703 40.073 40.800 -0.040 0.000 0.959 186 D HN 0.426 nan 8.370 nan 0.000 0.452 187 E N 0.085 120.258 120.200 -0.045 0.000 2.077 187 E HA -0.078 4.273 4.350 0.001 0.000 0.193 187 E C 2.378 178.913 176.600 -0.107 0.000 0.989 187 E CA 0.619 56.983 56.400 -0.060 0.000 0.800 187 E CB -0.319 29.370 29.700 -0.019 0.000 0.746 187 E HN 0.475 nan 8.360 nan 0.000 0.452 188 M N 0.196 119.776 119.600 -0.033 0.000 2.108 188 M HA -0.160 4.321 4.480 0.001 0.000 0.261 188 M C 2.433 178.630 176.300 -0.173 0.000 1.066 188 M CA 1.326 56.634 55.300 0.014 0.000 1.107 188 M CB -0.385 32.348 32.600 0.222 0.000 1.356 188 M HN 0.076 nan 8.290 nan 0.000 0.406 189 L N -0.316 120.847 121.223 -0.100 0.000 2.093 189 L HA -0.156 4.185 4.340 0.001 0.000 0.208 189 L C 2.809 179.572 176.870 -0.179 0.000 1.085 189 L CA 1.467 56.238 54.840 -0.114 0.000 0.755 189 L CB -0.857 41.157 42.059 -0.075 0.000 0.904 189 L HN 0.416 nan 8.230 nan 0.000 0.435 190 S N -0.020 115.573 115.700 -0.179 0.000 2.419 190 S HA -0.181 4.290 4.470 0.001 0.000 0.233 190 S C 1.967 176.415 174.600 -0.254 0.000 1.016 190 S CA 0.764 58.859 58.200 -0.175 0.000 0.974 190 S CB -0.320 62.803 63.200 -0.128 0.000 0.786 190 S HN 0.392 nan 8.310 nan 0.000 0.492 191 R N 0.636 120.869 120.500 -0.445 0.000 2.313 191 R HA 0.258 4.598 4.340 0.001 0.000 0.199 191 R C 1.358 177.240 176.300 -0.698 0.000 0.958 191 R CA 0.453 56.159 56.100 -0.656 0.000 1.047 191 R CB -0.138 29.530 30.300 -1.052 0.000 0.955 191 R HN 0.622 nan 8.270 nan 0.000 0.481 192 G N 0.203 108.721 108.800 -0.469 0.000 2.130 192 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 192 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 192 G C 0.210 175.115 174.900 0.009 0.000 0.999 192 G CA -0.410 44.576 45.100 -0.190 0.000 0.686 192 G HN 0.250 nan 8.290 nan 0.000 0.515 193 F N 0.823 120.756 119.950 -0.029 0.000 2.797 193 F HA 0.295 4.822 4.527 0.001 0.000 0.302 193 F C 2.156 177.946 175.800 -0.017 0.000 1.130 193 F CA 0.015 58.004 58.000 -0.019 0.000 1.387 193 F CB -0.064 38.941 39.000 0.009 0.000 1.107 193 F HN 0.340 nan 8.300 nan 0.000 0.577 194 K N 0.910 121.366 120.400 0.093 0.000 2.034 194 K HA -0.236 4.084 4.320 0.001 0.000 0.214 194 K C 1.300 177.890 176.600 -0.017 0.000 1.051 194 K CA 2.299 58.587 56.287 0.001 0.000 0.931 194 K CB -0.126 32.273 32.500 -0.168 0.000 0.715 194 K HN 0.090 nan 8.250 nan 0.000 0.446 195 D N 0.373 120.730 120.400 -0.072 0.000 2.117 195 D HA -0.118 4.523 4.640 0.001 0.000 0.198 195 D C 2.136 178.411 176.300 -0.042 0.000 0.982 195 D CA 1.081 55.027 54.000 -0.089 0.000 0.828 195 D CB -0.147 40.593 40.800 -0.100 0.000 0.967 195 D HN 0.367 nan 8.370 nan 0.000 0.464 196 Q N 0.020 119.759 119.800 -0.102 0.000 2.124 196 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 196 Q C 2.385 178.385 176.000 -0.000 0.000 0.977 196 Q CA 0.742 56.386 55.803 -0.265 0.000 0.850 196 Q CB 0.002 28.548 28.738 -0.320 0.000 0.901 196 Q HN 0.346 nan 8.270 nan 0.000 0.429 197 I N -0.434 120.256 120.570 0.200 0.000 2.179 197 I HA -0.292 3.879 4.170 0.001 0.000 0.242 197 I C 1.806 178.261 176.117 0.563 0.000 1.088 197 I CA 1.133 62.673 61.300 0.400 0.000 1.357 197 I CB -0.271 37.986 38.000 0.429 0.000 1.051 197 I HN 0.186 nan 8.210 nan 0.000 0.409 198 Y N 1.268 121.758 120.300 0.318 0.000 2.165 198 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 198 Y C 2.596 178.642 175.900 0.242 0.000 1.155 198 Y CA 1.216 59.543 58.100 0.378 0.000 1.164 198 Y CB -0.633 37.982 38.460 0.258 0.000 0.978 198 Y HN 0.228 nan 8.280 nan 0.000 0.513 199 E N -0.287 120.073 120.200 0.267 0.000 2.106 199 E HA -0.168 4.182 4.350 0.001 0.000 0.192 199 E C 2.226 178.935 176.600 0.181 0.000 0.984 199 E CA 1.183 57.688 56.400 0.176 0.000 0.806 199 E CB -0.303 29.439 29.700 0.070 0.000 0.750 199 E HN 0.463 nan 8.360 nan 0.000 0.458 200 I N 0.591 121.278 120.570 0.194 0.000 2.179 200 I HA -0.278 3.893 4.170 0.001 0.000 0.242 200 I C 2.335 178.395 176.117 -0.095 0.000 1.088 200 I CA 1.033 62.401 61.300 0.114 0.000 1.357 200 I CB -0.262 37.849 38.000 0.185 0.000 1.051 200 I HN 0.067 nan 8.210 nan 0.000 0.409 201 F N 1.651 121.462 119.950 -0.232 0.000 2.171 201 F HA -0.276 4.251 4.527 0.001 0.000 0.300 201 F C 2.745 178.322 175.800 -0.373 0.000 1.090 201 F CA 1.663 59.351 58.000 -0.521 0.000 1.293 201 F CB -0.671 37.799 39.000 -0.884 0.000 1.013 201 F HN -0.092 nan 8.300 nan 0.000 0.486 202 Q N 0.060 119.739 119.800 -0.202 0.000 2.170 202 Q HA -0.195 4.145 4.340 0.001 0.000 0.203 202 Q C 2.221 178.070 176.000 -0.251 0.000 0.976 202 Q CA 1.843 57.517 55.803 -0.214 0.000 0.858 202 Q CB -0.496 28.234 28.738 -0.014 0.000 0.907 202 Q HN 0.581 nan 8.270 nan 0.000 0.433 203 K N -0.454 119.820 120.400 -0.209 0.000 2.365 203 K HA 0.104 4.425 4.320 0.001 0.000 0.199 203 K C 0.686 177.116 176.600 -0.283 0.000 1.045 203 K CA 0.226 56.394 56.287 -0.198 0.000 0.962 203 K CB -0.025 32.401 32.500 -0.123 0.000 0.759 203 K HN 0.285 nan 8.250 nan 0.000 0.469 204 L N 1.585 122.555 121.223 -0.422 0.000 2.439 204 L HA 0.120 4.461 4.340 0.001 0.000 0.259 204 L C 0.303 176.927 176.870 -0.410 0.000 1.129 204 L CA -1.033 53.547 54.840 -0.434 0.000 0.803 204 L CB 0.306 42.024 42.059 -0.569 0.000 1.161 204 L HN 0.059 nan 8.230 nan 0.000 0.462 205 N N 0.242 118.754 118.700 -0.312 0.000 2.395 205 N HA -0.014 4.727 4.740 0.001 0.000 0.246 205 N C 1.020 176.366 175.510 -0.272 0.000 1.246 205 N CA 0.082 52.979 53.050 -0.255 0.000 0.879 205 N CB 0.598 38.972 38.487 -0.187 0.000 1.098 205 N HN 0.576 nan 8.380 nan 0.000 0.444 206 T N -0.490 113.936 114.554 -0.214 0.000 2.803 206 T HA -0.154 4.197 4.350 0.001 0.000 0.269 206 T C 1.661 176.300 174.700 -0.102 0.000 1.052 206 T CA 1.669 63.664 62.100 -0.174 0.000 1.136 206 T CB -0.233 68.567 68.868 -0.113 0.000 0.864 206 T HN 0.667 nan 8.240 nan 0.000 0.467 207 S N 1.808 117.460 115.700 -0.080 0.000 2.607 207 S HA 0.135 4.605 4.470 0.001 0.000 0.224 207 S C 0.924 175.521 174.600 -0.006 0.000 0.969 207 S CA -0.566 57.615 58.200 -0.032 0.000 0.927 207 S CB -1.243 61.940 63.200 -0.028 0.000 0.772 207 S HN 0.716 nan 8.310 nan 0.000 0.533 208 I N -0.024 120.536 120.570 -0.017 0.000 2.948 208 I HA 0.116 4.287 4.170 0.001 0.000 0.290 208 I C 0.314 176.490 176.117 0.097 0.000 1.226 208 I CA -0.451 60.872 61.300 0.038 0.000 1.413 208 I CB 0.310 38.330 38.000 0.032 0.000 1.352 208 I HN 0.143 nan 8.210 nan 0.000 0.597 209 Q N 4.215 124.082 119.800 0.111 0.000 2.288 209 Q HA 0.463 4.803 4.340 0.001 0.000 0.254 209 Q C -1.431 174.682 176.000 0.187 0.000 0.932 209 Q CA -0.696 55.185 55.803 0.129 0.000 0.902 209 Q CB 1.572 30.370 28.738 0.100 0.000 1.203 209 Q HN 0.681 nan 8.270 nan 0.000 0.415 210 V N 4.503 124.529 119.914 0.186 0.000 2.448 210 V HA 0.425 4.546 4.120 0.001 0.000 0.295 210 V C -0.566 175.580 176.094 0.087 0.000 1.025 210 V CA -0.754 61.656 62.300 0.182 0.000 0.859 210 V CB 1.724 33.694 31.823 0.245 0.000 0.988 210 V HN 0.612 nan 8.190 nan 0.000 0.431 211 V N 6.193 126.116 119.914 0.014 0.000 2.487 211 V HA 0.560 4.680 4.120 0.001 0.000 0.298 211 V C -0.488 175.537 176.094 -0.115 0.000 1.028 211 V CA -0.536 61.748 62.300 -0.026 0.000 0.860 211 V CB 1.842 33.657 31.823 -0.013 0.000 0.991 211 V HN 0.744 nan 8.190 nan 0.000 0.427 212 L N 6.225 127.395 121.223 -0.089 0.000 2.356 212 L HA 0.764 5.104 4.340 0.001 0.000 0.277 212 L C -1.550 175.269 176.870 -0.086 0.000 0.996 212 L CA -0.396 54.371 54.840 -0.121 0.000 0.822 212 L CB 1.602 43.595 42.059 -0.110 0.000 1.256 212 L HN 0.561 nan 8.230 nan 0.000 0.413 213 L N 4.500 125.665 121.223 -0.098 0.000 2.362 213 L HA 0.761 5.102 4.340 0.001 0.000 0.275 213 L C -0.334 176.516 176.870 -0.034 0.000 0.998 213 L CA -0.192 54.624 54.840 -0.040 0.000 0.820 213 L CB 2.021 44.080 42.059 -0.001 0.000 1.270 213 L HN 0.574 nan 8.230 nan 0.000 0.415 214 S N 0.233 115.924 115.700 -0.015 0.000 2.548 214 S HA 0.630 5.100 4.470 0.001 0.000 0.278 214 S C 0.450 175.047 174.600 -0.005 0.000 1.150 214 S CA 0.125 58.316 58.200 -0.016 0.000 0.907 214 S CB 1.655 64.834 63.200 -0.034 0.000 1.108 214 S HN 0.725 nan 8.310 nan 0.000 0.459 215 A N 2.582 125.402 122.820 -0.000 0.000 1.930 215 A HA 0.203 4.523 4.320 0.001 0.000 0.217 215 A C 1.241 178.822 177.584 -0.006 0.000 1.175 215 A CA 1.875 53.914 52.037 0.003 0.000 0.627 215 A CB -0.774 18.230 19.000 0.007 0.000 0.815 215 A HN 1.118 nan 8.150 nan 0.000 0.443 216 T N -4.192 110.354 114.554 -0.014 0.000 2.942 216 T HA 0.641 4.991 4.350 0.001 0.000 0.289 216 T C -0.291 174.392 174.700 -0.027 0.000 1.044 216 T CA -0.749 61.339 62.100 -0.019 0.000 1.023 216 T CB 1.348 70.204 68.868 -0.021 0.000 1.123 216 T HN -0.028 nan 8.240 nan 0.000 0.512 217 M N 2.741 122.324 119.600 -0.029 0.000 2.746 217 M HA 0.324 4.804 4.480 0.001 0.000 0.209 217 M C -2.521 173.757 176.300 -0.037 0.000 1.077 217 M CA -2.117 53.162 55.300 -0.035 0.000 0.695 217 M CB 0.197 32.777 32.600 -0.032 0.000 1.416 217 M HN 0.583 nan 8.290 nan 0.000 0.459 218 P HA 0.253 nan 4.420 nan 0.000 0.275 218 P C 0.804 178.077 177.300 -0.044 0.000 1.266 218 P CA -0.036 63.040 63.100 -0.040 0.000 0.793 218 P CB 0.717 32.391 31.700 -0.043 0.000 1.074 219 T N -0.653 113.877 114.554 -0.041 0.000 2.624 219 T HA -0.256 4.095 4.350 0.001 0.000 0.268 219 T C 1.902 176.572 174.700 -0.049 0.000 1.041 219 T CA 2.569 64.644 62.100 -0.041 0.000 1.159 219 T CB -1.488 67.358 68.868 -0.036 0.000 0.863 219 T HN 0.692 nan 8.240 nan 0.000 0.434 220 D N 0.655 121.022 120.400 -0.055 0.000 2.123 220 D HA -0.109 4.531 4.640 0.001 0.000 0.196 220 D C 2.310 178.566 176.300 -0.073 0.000 0.992 220 D CA 1.602 55.564 54.000 -0.063 0.000 0.833 220 D CB -1.005 39.753 40.800 -0.070 0.000 0.954 220 D HN 0.344 nan 8.370 nan 0.000 0.455 221 V N 0.457 120.325 119.914 -0.075 0.000 2.295 221 V HA -0.153 3.967 4.120 0.001 0.000 0.246 221 V C 2.918 178.949 176.094 -0.105 0.000 1.049 221 V CA 1.411 63.656 62.300 -0.093 0.000 1.024 221 V CB -0.482 31.295 31.823 -0.077 0.000 0.648 221 V HN 0.551 nan 8.190 nan 0.000 0.447 222 L N -0.419 120.757 121.223 -0.079 0.000 2.131 222 L HA -0.209 4.132 4.340 0.001 0.000 0.210 222 L C 2.559 179.379 176.870 -0.083 0.000 1.092 222 L CA 1.598 56.394 54.840 -0.074 0.000 0.759 222 L CB -0.636 41.393 42.059 -0.051 0.000 0.903 222 L HN 0.418 nan 8.230 nan 0.000 0.435 223 E N -0.313 119.842 120.200 -0.075 0.000 2.077 223 E HA -0.198 4.153 4.350 0.001 0.000 0.193 223 E C 2.265 178.790 176.600 -0.126 0.000 0.989 223 E CA 1.348 57.712 56.400 -0.060 0.000 0.800 223 E CB -0.020 29.667 29.700 -0.020 0.000 0.746 223 E HN 0.278 nan 8.360 nan 0.000 0.452 224 V N 1.287 121.070 119.914 -0.219 0.000 2.358 224 V HA -0.262 3.858 4.120 0.001 0.000 0.246 224 V C 2.721 178.462 176.094 -0.589 0.000 1.047 224 V CA 2.139 64.097 62.300 -0.570 0.000 1.035 224 V CB -0.983 30.483 31.823 -0.594 0.000 0.658 224 V HN 0.520 nan 8.190 nan 0.000 0.452 225 T N -1.667 112.704 114.554 -0.305 0.000 2.821 225 T HA -0.190 4.160 4.350 0.001 0.000 0.267 225 T C 1.943 176.576 174.700 -0.112 0.000 1.046 225 T CA 1.681 63.672 62.100 -0.181 0.000 1.139 225 T CB -0.343 68.461 68.868 -0.107 0.000 0.871 225 T HN 0.378 nan 8.240 nan 0.000 0.454 226 K N 0.933 121.271 120.400 -0.103 0.000 2.097 226 K HA 0.136 4.457 4.320 0.001 0.000 0.205 226 K C 2.391 178.975 176.600 -0.027 0.000 1.050 226 K CA 1.408 57.668 56.287 -0.045 0.000 0.938 226 K CB -0.447 32.034 32.500 -0.031 0.000 0.718 226 K HN 0.691 nan 8.250 nan 0.000 0.442 227 K N -0.702 119.652 120.400 -0.077 0.000 2.062 227 K HA 0.032 4.352 4.320 0.001 0.000 0.205 227 K C 1.664 178.323 176.600 0.098 0.000 1.051 227 K CA 1.435 57.717 56.287 -0.008 0.000 0.941 227 K CB -0.069 32.374 32.500 -0.096 0.000 0.719 227 K HN 0.172 nan 8.250 nan 0.000 0.440 228 F N 0.262 119.971 119.950 -0.402 0.000 2.664 228 F HA 0.283 4.810 4.527 0.001 0.000 0.296 228 F C 0.671 176.390 175.800 -0.134 0.000 1.125 228 F CA 0.353 58.011 58.000 -0.570 0.000 1.444 228 F CB -0.066 38.489 39.000 -0.743 0.000 1.114 228 F HN -0.047 nan 8.300 nan 0.000 0.576 229 M N -0.617 119.054 119.600 0.118 0.000 2.664 229 M HA 0.686 5.167 4.480 0.001 0.000 0.314 229 M C 0.203 176.559 176.300 0.093 0.000 1.200 229 M CA -0.517 54.850 55.300 0.111 0.000 0.916 229 M CB 2.022 34.665 32.600 0.071 0.000 1.717 229 M HN -0.204 nan 8.290 nan 0.000 0.470 230 R N 0.220 120.778 120.500 0.098 0.000 2.435 230 R HA 0.544 4.885 4.340 0.001 0.000 0.308 230 R C -0.085 176.264 176.300 0.082 0.000 0.975 230 R CA 0.046 56.197 56.100 0.084 0.000 0.867 230 R CB -0.382 29.972 30.300 0.090 0.000 1.171 230 R HN 1.060 nan 8.270 nan 0.000 0.470 231 D N 2.502 122.937 120.400 0.058 0.000 2.740 231 D HA -0.114 4.527 4.640 0.001 0.000 0.231 231 D C -1.194 175.131 176.300 0.043 0.000 1.194 231 D CA 0.675 54.701 54.000 0.044 0.000 0.673 231 D CB -1.414 39.417 40.800 0.051 0.000 0.995 231 D HN 0.675 nan 8.370 nan 0.000 0.411 232 P HA 0.475 nan 4.420 nan 0.000 0.275 232 P C 0.172 177.464 177.300 -0.013 0.000 1.228 232 P CA -0.783 62.336 63.100 0.031 0.000 0.786 232 P CB 0.891 32.606 31.700 0.025 0.000 0.927 233 I N 2.915 123.466 120.570 -0.030 0.000 2.556 233 I HA 0.114 4.284 4.170 0.001 0.000 0.284 233 I C 1.291 177.388 176.117 -0.033 0.000 1.114 233 I CA 0.128 61.387 61.300 -0.069 0.000 1.418 233 I CB -0.479 37.462 38.000 -0.098 0.000 1.394 233 I HN 0.311 nan 8.210 nan 0.000 0.552 234 R N 6.892 127.369 120.500 -0.038 0.000 2.437 234 R HA 0.689 5.029 4.340 0.001 0.000 0.310 234 R C -0.802 175.483 176.300 -0.025 0.000 0.955 234 R CA -0.572 55.512 56.100 -0.027 0.000 0.851 234 R CB 1.938 32.222 30.300 -0.027 0.000 1.161 234 R HN 0.486 nan 8.270 nan 0.000 0.446 235 I N 5.522 126.081 120.570 -0.017 0.000 2.521 235 I HA 0.281 4.452 4.170 0.001 0.000 0.277 235 I C -0.653 175.458 176.117 -0.010 0.000 1.054 235 I CA -0.273 61.019 61.300 -0.014 0.000 1.117 235 I CB 0.828 38.824 38.000 -0.007 0.000 1.217 235 I HN 0.367 nan 8.210 nan 0.000 0.469 236 L N 0.000 121.216 121.223 -0.012 0.000 2.949 236 L HA 0.000 4.340 4.340 0.001 0.000 0.249 236 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 236 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502