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 3gds_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN TNSHNQLEIR TLGSGVIMDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RIGLNPTGRQ DATA SEQUENCE NFLQTDASIN PGNXGGALVN SLGELMGINT LSFDKSNDGE TPEGIGFAIP DATA SEQUENCE FQLATKIMDK LIRDGRVIRG YIGIGGREXX XXXXXXXXXX XXQGIVVNEV DATA SEQUENCE SPDGPAANAG IQVNDLIISV DNKPAISALE TMAQVAEIRP GSVIPVVVXX DATA SEQUENCE XXXXXTLQVT IQEYPAT 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.297 176.300 -0.004 0.000 2.045 38 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 38 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 39 S N 0.204 115.901 115.700 -0.005 0.000 2.578 39 S HA 0.837 5.311 4.470 0.006 0.000 0.301 39 S C -0.763 173.833 174.600 -0.006 0.000 1.091 39 S CA -0.333 57.864 58.200 -0.005 0.000 1.032 39 S CB 1.222 64.419 63.200 -0.004 0.000 1.064 39 S HN 0.862 nan 8.310 nan 0.000 0.508 40 T N 0.999 115.549 114.554 -0.006 0.000 2.912 40 T HA 0.454 4.808 4.350 0.006 0.000 0.326 40 T C -0.588 174.108 174.700 -0.008 0.000 1.080 40 T CA -0.722 61.373 62.100 -0.008 0.000 1.000 40 T CB 0.918 69.781 68.868 -0.009 0.000 1.008 40 T HN 0.484 nan 8.240 nan 0.000 0.473 41 D N 2.510 122.905 120.400 -0.008 0.000 2.340 41 D HA 0.093 4.737 4.640 0.006 0.000 0.217 41 D C 0.559 176.853 176.300 -0.010 0.000 1.081 41 D CA 0.050 54.045 54.000 -0.008 0.000 0.842 41 D CB 0.705 41.501 40.800 -0.007 0.000 0.934 41 D HN 0.742 nan 8.370 nan 0.000 0.511 42 E N 0.454 120.647 120.200 -0.011 0.000 2.408 42 E HA 0.159 4.513 4.350 0.006 0.000 0.259 42 E C -0.075 176.514 176.600 -0.018 0.000 1.110 42 E CA 0.354 56.745 56.400 -0.014 0.000 0.929 42 E CB 0.719 30.410 29.700 -0.015 0.000 0.971 42 E HN -0.189 nan 8.360 nan 0.000 0.438 43 T N 3.101 117.642 114.554 -0.022 0.000 2.758 43 T HA 0.302 4.656 4.350 0.006 0.000 0.285 43 T C -2.168 172.510 174.700 -0.038 0.000 0.981 43 T CA -1.451 60.633 62.100 -0.028 0.000 0.965 43 T CB 0.860 69.711 68.868 -0.027 0.000 0.927 43 T HN 0.263 nan 8.240 nan 0.000 0.448 44 P HA 0.347 nan 4.420 nan 0.000 0.268 44 P C -0.544 176.705 177.300 -0.085 0.000 1.204 44 P CA -0.501 62.566 63.100 -0.055 0.000 0.768 44 P CB 0.292 31.963 31.700 -0.048 0.000 0.842 45 A N 2.288 125.045 122.820 -0.105 0.000 2.522 45 A HA 0.408 4.732 4.320 0.006 0.000 0.256 45 A C 0.509 177.941 177.584 -0.255 0.000 1.086 45 A CA 0.495 52.428 52.037 -0.175 0.000 0.763 45 A CB -0.475 18.425 19.000 -0.166 0.000 1.024 45 A HN 0.494 nan 8.150 nan 0.000 0.502 46 S N 1.647 117.148 115.700 -0.332 0.000 2.541 46 S HA 0.585 5.059 4.470 0.006 0.000 0.271 46 S C -0.691 173.661 174.600 -0.413 0.000 1.133 46 S CA -0.525 57.475 58.200 -0.333 0.000 0.876 46 S CB 0.736 63.853 63.200 -0.139 0.000 1.105 46 S HN 0.536 nan 8.310 nan 0.000 0.470 47 Y N 2.902 123.201 120.300 -0.001 0.000 2.658 47 Y HA 0.350 4.903 4.550 0.006 0.000 0.276 47 Y C 2.034 177.932 175.900 -0.003 0.000 1.167 47 Y CA -0.358 57.740 58.100 -0.003 0.000 1.230 47 Y CB -0.035 38.423 38.460 -0.003 0.000 1.144 47 Y HN 0.753 nan 8.280 nan 0.000 0.529 48 N N 0.802 119.547 118.700 0.075 0.000 2.149 48 N HA -0.212 4.532 4.740 0.006 0.000 0.188 48 N C 1.956 177.495 175.510 0.049 0.000 1.019 48 N CA 0.999 54.079 53.050 0.051 0.000 0.857 48 N CB 0.033 38.531 38.487 0.017 0.000 0.997 48 N HN 0.422 nan 8.380 nan 0.000 0.426 49 L N 1.608 122.860 121.223 0.049 0.000 1.989 49 L HA -0.105 4.239 4.340 0.006 0.000 0.211 49 L C 2.418 179.313 176.870 0.042 0.000 1.071 49 L CA 2.067 56.931 54.840 0.039 0.000 0.749 49 L CB -1.098 40.983 42.059 0.036 0.000 0.890 49 L HN 0.192 nan 8.230 nan 0.000 0.431 50 A N -1.128 121.731 122.820 0.065 0.000 1.908 50 A HA -0.173 4.151 4.320 0.006 0.000 0.218 50 A C 2.274 179.876 177.584 0.029 0.000 1.181 50 A CA 2.154 54.215 52.037 0.041 0.000 0.627 50 A CB -1.190 17.837 19.000 0.046 0.000 0.818 50 A HN 0.350 nan 8.150 nan 0.000 0.445 51 V N -0.009 119.933 119.914 0.046 0.000 2.295 51 V HA -0.273 3.850 4.120 0.006 0.000 0.246 51 V C 2.625 178.732 176.094 0.022 0.000 1.049 51 V CA 2.272 64.592 62.300 0.034 0.000 1.024 51 V CB -0.813 31.037 31.823 0.045 0.000 0.648 51 V HN 0.531 nan 8.190 nan 0.000 0.447 52 R N -0.412 120.102 120.500 0.023 0.000 2.115 52 R HA -0.051 4.292 4.340 0.006 0.000 0.230 52 R C 2.505 178.811 176.300 0.011 0.000 1.111 52 R CA 1.040 57.150 56.100 0.016 0.000 0.976 52 R CB -0.256 30.054 30.300 0.016 0.000 0.870 52 R HN 0.492 nan 8.270 nan 0.000 0.445 53 R N -0.213 120.292 120.500 0.008 0.000 2.093 53 R HA 0.029 4.372 4.340 0.006 0.000 0.224 53 R C 1.967 178.264 176.300 -0.005 0.000 1.101 53 R CA 1.322 57.422 56.100 0.000 0.000 0.979 53 R CB 0.048 30.346 30.300 -0.004 0.000 0.877 53 R HN 0.153 nan 8.270 nan 0.000 0.441 54 A N 0.324 123.141 122.820 -0.005 0.000 2.013 54 A HA 0.282 4.606 4.320 0.006 0.000 0.204 54 A C 2.153 179.734 177.584 -0.005 0.000 1.262 54 A CA 0.561 52.591 52.037 -0.012 0.000 0.800 54 A CB -0.173 18.814 19.000 -0.022 0.000 0.909 54 A HN 0.255 nan 8.150 nan 0.000 0.472 55 A N 1.006 123.828 122.820 0.002 0.000 1.917 55 A HA -0.064 4.259 4.320 0.006 0.000 0.219 55 A C 0.049 177.638 177.584 0.009 0.000 1.182 55 A CA 2.109 54.150 52.037 0.006 0.000 0.633 55 A CB -1.727 17.281 19.000 0.013 0.000 0.819 55 A HN 0.416 nan 8.150 nan 0.000 0.448 56 P HA -0.122 nan 4.420 nan 0.000 0.218 56 P C 1.490 178.798 177.300 0.012 0.000 1.148 56 P CA 1.821 64.930 63.100 0.016 0.000 0.822 56 P CB -0.080 31.629 31.700 0.015 0.000 0.784 57 A N -1.099 121.723 122.820 0.003 0.000 2.119 57 A HA 0.029 4.353 4.320 0.006 0.000 0.216 57 A C 0.959 178.541 177.584 -0.004 0.000 1.152 57 A CA 0.527 52.562 52.037 -0.003 0.000 0.708 57 A CB -0.830 18.165 19.000 -0.008 0.000 0.805 57 A HN 0.033 nan 8.150 nan 0.000 0.460 58 V N 1.645 121.559 119.914 -0.001 0.000 2.488 58 V HA 0.384 4.508 4.120 0.006 0.000 0.277 58 V C 0.237 176.332 176.094 0.003 0.000 1.046 58 V CA -0.250 62.048 62.300 -0.004 0.000 0.986 58 V CB 0.692 32.512 31.823 -0.006 0.000 0.989 58 V HN 0.374 nan 8.190 nan 0.000 0.475 59 V N 2.342 122.254 119.914 -0.004 0.000 2.919 59 V HA 0.710 4.834 4.120 0.006 0.000 0.316 59 V C -0.363 175.721 176.094 -0.016 0.000 1.077 59 V CA -1.147 61.160 62.300 0.011 0.000 0.977 59 V CB 2.217 34.052 31.823 0.019 0.000 1.039 59 V HN 0.707 nan 8.190 nan 0.000 0.441 60 N N 1.590 120.292 118.700 0.004 0.000 2.444 60 N HA 0.565 5.309 4.740 0.006 0.000 0.271 60 N C -0.692 174.724 175.510 -0.157 0.000 1.069 60 N CA -0.228 52.761 53.050 -0.102 0.000 0.965 60 N CB 1.547 40.028 38.487 -0.010 0.000 1.092 60 N HN 0.664 nan 8.380 nan 0.000 0.476 61 V N 3.404 123.117 119.914 -0.334 0.000 2.417 61 V HA 0.352 4.476 4.120 0.006 0.000 0.291 61 V C -0.976 174.876 176.094 -0.405 0.000 1.024 61 V CA -0.659 61.507 62.300 -0.225 0.000 0.861 61 V CB 0.266 32.007 31.823 -0.136 0.000 0.985 61 V HN 0.489 nan 8.190 nan 0.000 0.436 62 Y N 3.182 123.482 120.300 0.001 0.000 2.328 62 Y HA 0.433 4.987 4.550 0.006 0.000 0.336 62 Y C 0.447 176.346 175.900 -0.003 0.000 0.960 62 Y CA -0.846 57.254 58.100 -0.000 0.000 1.134 62 Y CB 1.328 39.792 38.460 0.006 0.000 1.166 62 Y HN 0.580 nan 8.280 nan 0.000 0.464 63 N N 4.389 123.152 118.700 0.104 0.000 2.462 63 N HA 0.246 4.990 4.740 0.006 0.000 0.242 63 N C -0.988 174.567 175.510 0.076 0.000 1.010 63 N CA -0.412 52.676 53.050 0.064 0.000 0.939 63 N CB 0.356 38.856 38.487 0.022 0.000 1.127 63 N HN 0.711 nan 8.380 nan 0.000 0.509 64 R N 1.713 122.253 120.500 0.066 0.000 2.460 64 R HA 0.674 5.017 4.340 0.006 0.000 0.303 64 R C 0.071 176.388 176.300 0.027 0.000 0.968 64 R CA -0.932 55.196 56.100 0.047 0.000 0.889 64 R CB 1.778 32.099 30.300 0.036 0.000 1.123 64 R HN 0.533 nan 8.270 nan 0.000 0.455 65 G N 2.340 111.152 108.800 0.021 0.000 2.620 65 G HA2 0.460 4.424 3.960 0.006 0.000 0.301 65 G HA3 0.460 4.424 3.960 0.006 0.000 0.301 65 G C -0.822 174.081 174.900 0.005 0.000 1.347 65 G CA -0.824 44.284 45.100 0.014 0.000 0.971 65 G HN 0.318 nan 8.290 nan 0.000 0.488 66 L N 1.410 122.633 121.223 0.001 0.000 2.439 66 L HA 0.281 4.625 4.340 0.006 0.000 0.269 66 L C -0.133 176.740 176.870 0.004 0.000 1.179 66 L CA -0.643 54.194 54.840 -0.006 0.000 0.828 66 L CB 0.713 42.769 42.059 -0.005 0.000 1.106 66 L HN 0.367 nan 8.230 nan 0.000 0.467 67 N N -0.471 118.231 118.700 0.004 0.000 2.319 67 N HA 0.215 4.959 4.740 0.006 0.000 0.305 67 N C 0.828 176.358 175.510 0.034 0.000 1.103 67 N CA -0.298 52.764 53.050 0.020 0.000 0.815 67 N CB 1.909 40.411 38.487 0.026 0.000 1.288 67 N HN 0.617 nan 8.380 nan 0.000 0.493 68 T N -1.330 113.245 114.554 0.036 0.000 2.737 68 T HA -0.217 4.137 4.350 0.006 0.000 0.269 68 T C 1.447 176.188 174.700 0.068 0.000 1.040 68 T CA 1.301 63.428 62.100 0.044 0.000 1.142 68 T CB -0.078 68.809 68.868 0.032 0.000 0.861 68 T HN 0.437 nan 8.240 nan 0.000 0.456 69 N N 1.410 120.150 118.700 0.067 0.000 2.106 69 N HA -0.073 4.670 4.740 0.006 0.000 0.188 69 N C 2.089 177.705 175.510 0.177 0.000 1.029 69 N CA 1.668 54.776 53.050 0.097 0.000 0.848 69 N CB -0.899 37.628 38.487 0.067 0.000 1.007 69 N HN 0.434 nan 8.380 nan 0.000 0.423 70 S N 0.701 116.453 115.700 0.088 0.000 2.400 70 S HA -0.225 4.249 4.470 0.006 0.000 0.234 70 S C -0.091 174.405 174.600 -0.174 0.000 1.049 70 S CA 1.314 59.505 58.200 -0.016 0.000 1.039 70 S CB -0.992 62.177 63.200 -0.052 0.000 0.856 70 S HN 0.764 nan 8.310 nan 0.000 0.465 71 H N 1.517 120.590 119.070 0.004 0.000 2.387 71 H HA -0.200 4.359 4.556 0.006 0.000 0.315 71 H C -0.102 175.227 175.328 0.002 0.000 0.955 71 H CA 0.918 56.968 56.048 0.003 0.000 1.046 71 H CB -2.581 27.183 29.762 0.002 0.000 1.615 71 H HN 0.525 nan 8.280 nan 0.000 0.346 72 N N -1.242 117.408 118.700 -0.082 0.000 2.878 72 N HA -0.173 4.571 4.740 0.006 0.000 0.247 72 N C -0.682 174.742 175.510 -0.143 0.000 1.021 72 N CA 1.295 54.294 53.050 -0.085 0.000 0.873 72 N CB -0.761 37.703 38.487 -0.038 0.000 1.128 72 N HN 0.786 nan 8.380 nan 0.000 0.571 73 Q N 0.443 120.114 119.800 -0.215 0.000 2.331 73 Q HA 0.451 4.795 4.340 0.006 0.000 0.267 73 Q C 0.297 176.233 176.000 -0.106 0.000 1.006 73 Q CA -0.547 55.145 55.803 -0.184 0.000 0.818 73 Q CB 1.924 30.495 28.738 -0.278 0.000 1.276 73 Q HN 0.296 nan 8.270 nan 0.000 0.450 74 L N 2.686 123.867 121.223 -0.071 0.000 2.410 74 L HA 0.151 4.495 4.340 0.006 0.000 0.273 74 L C 0.575 177.425 176.870 -0.034 0.000 1.152 74 L CA 0.538 55.353 54.840 -0.042 0.000 0.855 74 L CB 0.359 42.398 42.059 -0.032 0.000 1.129 74 L HN 0.438 nan 8.230 nan 0.000 0.463 75 E N 3.657 123.849 120.200 -0.014 0.000 2.369 75 E HA 0.427 4.781 4.350 0.006 0.000 0.270 75 E C -1.066 175.548 176.600 0.023 0.000 0.909 75 E CA -1.060 55.340 56.400 0.001 0.000 0.775 75 E CB 2.624 32.326 29.700 0.004 0.000 1.270 75 E HN 0.309 nan 8.360 nan 0.000 0.445 76 I N 2.846 123.440 120.570 0.041 0.000 2.436 76 I HA 0.071 4.245 4.170 0.006 0.000 0.289 76 I C 1.548 177.700 176.117 0.059 0.000 1.083 76 I CA 0.533 61.877 61.300 0.073 0.000 1.372 76 I CB -0.088 37.980 38.000 0.113 0.000 1.408 76 I HN 0.464 nan 8.210 nan 0.000 0.516 77 R N 3.542 124.073 120.500 0.053 0.000 2.052 77 R HA 0.072 4.416 4.340 0.006 0.000 0.226 77 R C 0.095 176.421 176.300 0.044 0.000 1.145 77 R CA 1.010 57.135 56.100 0.042 0.000 0.952 77 R CB 0.074 30.394 30.300 0.034 0.000 0.847 77 R HN 0.614 nan 8.270 nan 0.000 0.431 78 T N 1.054 115.632 114.554 0.040 0.000 2.883 78 T HA 0.536 4.890 4.350 0.006 0.000 0.301 78 T C -1.187 173.513 174.700 0.001 0.000 1.158 78 T CA -0.865 61.248 62.100 0.021 0.000 1.007 78 T CB 2.257 71.130 68.868 0.009 0.000 1.186 78 T HN 0.116 nan 8.240 nan 0.000 0.499 79 L N -1.027 120.169 121.223 -0.045 0.000 2.422 79 L HA 1.067 5.411 4.340 0.006 0.000 0.264 79 L C -0.168 176.593 176.870 -0.181 0.000 0.984 79 L CA -0.349 54.401 54.840 -0.150 0.000 0.819 79 L CB 1.752 43.717 42.059 -0.156 0.000 1.330 79 L HN 0.914 nan 8.230 nan 0.000 0.410 80 G N 0.493 109.145 108.800 -0.248 0.000 2.846 80 G HA2 0.749 4.713 3.960 0.006 0.000 0.299 80 G HA3 0.749 4.713 3.960 0.006 0.000 0.299 80 G C -1.464 173.310 174.900 -0.209 0.000 1.242 80 G CA -0.397 44.584 45.100 -0.200 0.000 0.800 80 G HN 0.748 nan 8.290 nan 0.000 0.538 81 S N -2.057 113.555 115.700 -0.146 0.000 2.751 81 S HA 0.923 5.397 4.470 0.006 0.000 0.310 81 S C -0.137 174.413 174.600 -0.083 0.000 1.128 81 S CA -0.017 58.116 58.200 -0.111 0.000 0.931 81 S CB 1.792 64.946 63.200 -0.077 0.000 1.177 81 S HN 1.500 nan 8.310 nan 0.000 0.530 82 G N -0.290 108.477 108.800 -0.055 0.000 2.698 82 G HA2 0.572 4.535 3.960 0.006 0.000 0.293 82 G HA3 0.572 4.535 3.960 0.006 0.000 0.293 82 G C -2.006 172.882 174.900 -0.020 0.000 1.437 82 G CA -0.447 44.631 45.100 -0.036 0.000 0.852 82 G HN 0.596 nan 8.290 nan 0.000 0.499 83 V N 1.366 121.274 119.914 -0.009 0.000 2.495 83 V HA 0.420 4.544 4.120 0.006 0.000 0.298 83 V C 0.114 176.207 176.094 -0.001 0.000 1.031 83 V CA -0.655 61.643 62.300 -0.004 0.000 0.871 83 V CB 1.655 33.482 31.823 0.006 0.000 0.988 83 V HN 0.654 nan 8.190 nan 0.000 0.432 84 I N 5.872 126.437 120.570 -0.009 0.000 2.347 84 I HA 0.094 4.268 4.170 0.006 0.000 0.294 84 I C 1.185 177.306 176.117 0.006 0.000 1.090 84 I CA -0.169 61.124 61.300 -0.011 0.000 1.314 84 I CB 1.039 39.019 38.000 -0.033 0.000 1.423 84 I HN 0.629 nan 8.210 nan 0.000 0.503 85 M N 3.894 123.512 119.600 0.030 0.000 2.193 85 M HA 0.032 4.516 4.480 0.006 0.000 0.265 85 M C 0.358 176.681 176.300 0.037 0.000 1.071 85 M CA 1.203 56.526 55.300 0.037 0.000 1.140 85 M CB -1.221 31.409 32.600 0.050 0.000 1.369 85 M HN 0.648 nan 8.290 nan 0.000 0.423 86 D N -2.332 118.100 120.400 0.054 0.000 2.599 86 D HA 0.186 4.830 4.640 0.006 0.000 0.252 86 D C -0.041 176.280 176.300 0.034 0.000 1.232 86 D CA -0.566 53.462 54.000 0.048 0.000 0.819 86 D CB 0.669 41.508 40.800 0.066 0.000 1.401 86 D HN -0.031 nan 8.370 nan 0.000 0.429 87 Q N -0.693 119.118 119.800 0.019 0.000 2.508 87 Q HA -0.016 4.328 4.340 0.006 0.000 0.214 87 Q C 1.324 177.313 176.000 -0.019 0.000 0.979 87 Q CA 0.733 56.533 55.803 -0.006 0.000 0.911 87 Q CB 0.008 28.746 28.738 -0.001 0.000 0.969 87 Q HN 0.353 nan 8.270 nan 0.000 0.504 88 R N -0.733 119.777 120.500 0.015 0.000 2.237 88 R HA -0.046 4.298 4.340 0.006 0.000 0.219 88 R C 1.066 177.263 176.300 -0.172 0.000 1.080 88 R CA 0.729 56.818 56.100 -0.018 0.000 0.995 88 R CB 0.141 30.518 30.300 0.129 0.000 0.875 88 R HN 0.330 nan 8.270 nan 0.000 0.462 89 G N -0.182 108.525 108.800 -0.155 0.000 2.141 89 G HA2 -0.266 3.698 3.960 0.006 0.000 0.195 89 G HA3 -0.266 3.698 3.960 0.006 0.000 0.195 89 G C -0.484 174.231 174.900 -0.308 0.000 1.012 89 G CA -0.586 44.360 45.100 -0.258 0.000 0.696 89 G HN 0.275 nan 8.290 nan 0.000 0.508 90 Y N -0.231 120.027 120.300 -0.069 0.000 2.316 90 Y HA 0.653 5.206 4.550 0.006 0.000 0.331 90 Y C 1.120 176.989 175.900 -0.052 0.000 1.083 90 Y CA -0.529 57.539 58.100 -0.053 0.000 1.206 90 Y CB 0.945 39.384 38.460 -0.035 0.000 1.195 90 Y HN 0.152 nan 8.280 nan 0.000 0.497 91 I N 5.035 125.664 120.570 0.098 0.000 2.465 91 I HA 0.352 4.526 4.170 0.006 0.000 0.291 91 I C -0.524 175.620 176.117 0.045 0.000 1.014 91 I CA -0.693 60.630 61.300 0.038 0.000 1.093 91 I CB 1.758 39.749 38.000 -0.014 0.000 1.267 91 I HN 0.458 nan 8.210 nan 0.000 0.431 92 I N 4.319 124.907 120.570 0.030 0.000 2.532 92 I HA 0.425 4.599 4.170 0.006 0.000 0.292 92 I C 0.318 176.436 176.117 0.002 0.000 1.014 92 I CA 0.216 61.529 61.300 0.020 0.000 1.340 92 I CB 1.825 39.839 38.000 0.024 0.000 1.422 92 I HN 0.592 nan 8.210 nan 0.000 0.528 93 T N 3.852 118.401 114.554 -0.007 0.000 2.718 93 T HA 0.277 4.631 4.350 0.006 0.000 0.306 93 T C -1.052 173.624 174.700 -0.040 0.000 1.485 93 T CA -0.788 61.292 62.100 -0.033 0.000 0.997 93 T CB 1.186 70.022 68.868 -0.054 0.000 1.504 93 T HN 0.467 nan 8.240 nan 0.000 0.497 94 N N 1.827 120.473 118.700 -0.091 0.000 2.503 94 N HA 0.270 5.014 4.740 0.006 0.000 0.267 94 N C 0.917 176.347 175.510 -0.132 0.000 1.214 94 N CA -0.274 52.713 53.050 -0.105 0.000 0.959 94 N CB 1.249 39.590 38.487 -0.244 0.000 1.142 94 N HN 0.650 nan 8.380 nan 0.000 0.455 95 K N 1.030 121.414 120.400 -0.026 0.000 2.103 95 K HA -0.126 4.198 4.320 0.006 0.000 0.204 95 K C 1.589 178.181 176.600 -0.013 0.000 1.052 95 K CA 0.955 57.237 56.287 -0.007 0.000 0.945 95 K CB -0.058 32.463 32.500 0.036 0.000 0.722 95 K HN 0.660 nan 8.250 nan 0.000 0.443 96 H N -0.520 118.550 119.070 0.001 0.000 2.521 96 H HA -0.033 4.527 4.556 0.007 0.000 0.286 96 H C 1.736 177.061 175.328 -0.005 0.000 1.034 96 H CA 0.955 57.002 56.048 -0.002 0.000 1.278 96 H CB -0.386 29.375 29.762 -0.001 0.000 1.386 96 H HN 0.024 nan 8.280 nan 0.000 0.567 97 V N 1.921 121.570 119.914 -0.442 0.000 2.453 97 V HA -0.193 3.931 4.120 0.006 0.000 0.247 97 V C 2.403 178.427 176.094 -0.117 0.000 1.048 97 V CA 1.770 63.901 62.300 -0.282 0.000 1.049 97 V CB -0.401 31.233 31.823 -0.314 0.000 0.672 97 V HN 0.514 nan 8.190 nan 0.000 0.457 98 I N -2.916 117.601 120.570 -0.088 0.000 3.956 98 I HA 0.293 4.467 4.170 0.006 0.000 0.333 98 I C 0.630 176.741 176.117 -0.010 0.000 1.302 98 I CA -0.514 60.765 61.300 -0.036 0.000 1.122 98 I CB -0.789 37.193 38.000 -0.029 0.000 1.013 98 I HN -0.007 nan 8.210 nan 0.000 0.405 99 N N 2.977 121.675 118.700 -0.003 0.000 2.356 99 N HA -0.091 4.653 4.740 0.006 0.000 0.252 99 N C -0.015 175.504 175.510 0.015 0.000 1.241 99 N CA 0.957 54.016 53.050 0.014 0.000 0.861 99 N CB -0.086 38.421 38.487 0.033 0.000 1.075 99 N HN 0.222 nan 8.380 nan 0.000 0.461 100 D N -0.991 119.418 120.400 0.014 0.000 2.701 100 D HA -0.195 4.448 4.640 0.006 0.000 0.235 100 D C -0.572 175.737 176.300 0.015 0.000 1.155 100 D CA 0.807 54.815 54.000 0.015 0.000 0.649 100 D CB -1.157 39.653 40.800 0.016 0.000 1.050 100 D HN 0.580 nan 8.370 nan 0.000 0.425 101 A N 0.274 123.102 122.820 0.014 0.000 2.289 101 A HA 0.376 4.700 4.320 0.006 0.000 0.298 101 A C 1.141 178.734 177.584 0.016 0.000 1.208 101 A CA -0.542 51.505 52.037 0.017 0.000 0.845 101 A CB 0.837 19.848 19.000 0.018 0.000 1.125 101 A HN -0.051 nan 8.150 nan 0.000 0.517 102 D N 0.404 120.814 120.400 0.016 0.000 2.149 102 D HA -0.024 4.619 4.640 0.006 0.000 0.201 102 D C 0.671 176.979 176.300 0.014 0.000 0.972 102 D CA 1.410 55.418 54.000 0.012 0.000 0.835 102 D CB 0.367 41.172 40.800 0.008 0.000 0.966 102 D HN 0.721 nan 8.370 nan 0.000 0.476 103 Q N -0.079 119.733 119.800 0.019 0.000 2.379 103 Q HA 0.487 4.831 4.340 0.006 0.000 0.278 103 Q C -1.720 174.303 176.000 0.038 0.000 1.068 103 Q CA -0.530 55.288 55.803 0.024 0.000 0.816 103 Q CB 2.079 30.828 28.738 0.018 0.000 1.387 103 Q HN -0.057 nan 8.270 nan 0.000 0.413 104 I N 4.001 124.598 120.570 0.044 0.000 2.418 104 I HA 0.384 4.558 4.170 0.006 0.000 0.287 104 I C -0.664 175.504 176.117 0.084 0.000 1.008 104 I CA -0.844 60.492 61.300 0.061 0.000 1.104 104 I CB 1.513 39.538 38.000 0.042 0.000 1.264 104 I HN 0.495 nan 8.210 nan 0.000 0.438 105 I N 7.060 127.708 120.570 0.132 0.000 2.377 105 I HA 0.409 4.583 4.170 0.006 0.000 0.293 105 I C -0.063 176.193 176.117 0.232 0.000 0.987 105 I CA -0.752 60.643 61.300 0.159 0.000 1.185 105 I CB 1.930 39.998 38.000 0.114 0.000 1.341 105 I HN 0.135 nan 8.210 nan 0.000 0.455 106 V N 5.422 125.461 119.914 0.208 0.000 2.459 106 V HA 0.741 4.864 4.120 0.006 0.000 0.295 106 V C 0.151 176.403 176.094 0.263 0.000 1.029 106 V CA -0.634 61.792 62.300 0.209 0.000 0.874 106 V CB 1.731 33.637 31.823 0.137 0.000 0.985 106 V HN 0.870 nan 8.190 nan 0.000 0.438 107 A N 5.551 128.521 122.820 0.251 0.000 2.335 107 A HA 0.843 5.167 4.320 0.006 0.000 0.304 107 A C -0.995 176.694 177.584 0.176 0.000 1.118 107 A CA -0.456 51.716 52.037 0.225 0.000 0.757 107 A CB 0.871 20.023 19.000 0.253 0.000 1.188 107 A HN 0.652 nan 8.150 nan 0.000 0.460 108 L N 1.170 122.501 121.223 0.180 0.000 2.456 108 L HA 0.291 4.635 4.340 0.006 0.000 0.257 108 L C 1.582 178.510 176.870 0.096 0.000 1.162 108 L CA 0.114 55.033 54.840 0.132 0.000 0.808 108 L CB 0.526 42.682 42.059 0.161 0.000 1.136 108 L HN 0.729 nan 8.230 nan 0.000 0.466 109 Q N 0.563 120.406 119.800 0.071 0.000 2.369 109 Q HA -0.116 4.228 4.340 0.006 0.000 0.206 109 Q C 1.007 177.036 176.000 0.049 0.000 0.963 109 Q CA 0.877 56.713 55.803 0.055 0.000 0.894 109 Q CB -0.278 28.485 28.738 0.042 0.000 0.965 109 Q HN 0.813 nan 8.270 nan 0.000 0.475 110 D N -1.176 119.257 120.400 0.056 0.000 2.355 110 D HA 0.045 4.689 4.640 0.006 0.000 0.218 110 D C 1.233 177.556 176.300 0.039 0.000 1.004 110 D CA 0.996 55.024 54.000 0.046 0.000 0.880 110 D CB 0.105 40.936 40.800 0.051 0.000 0.911 110 D HN 0.235 nan 8.370 nan 0.000 0.528 111 G N -0.236 108.591 108.800 0.044 0.000 2.307 111 G HA2 -0.256 3.708 3.960 0.006 0.000 0.210 111 G HA3 -0.256 3.708 3.960 0.006 0.000 0.210 111 G C 0.352 175.253 174.900 0.003 0.000 1.005 111 G CA -0.272 44.840 45.100 0.021 0.000 0.634 111 G HN 0.382 nan 8.290 nan 0.000 0.496 112 R N 0.273 120.785 120.500 0.019 0.000 2.640 112 R HA 0.436 4.780 4.340 0.006 0.000 0.270 112 R C -0.374 175.884 176.300 -0.070 0.000 1.024 112 R CA 0.455 56.514 56.100 -0.068 0.000 1.085 112 R CB 1.053 31.376 30.300 0.038 0.000 0.963 112 R HN 0.128 nan 8.270 nan 0.000 0.426 113 V N 4.672 124.406 119.914 -0.300 0.000 2.588 113 V HA 0.460 4.584 4.120 0.006 0.000 0.304 113 V C -0.908 174.940 176.094 -0.411 0.000 1.042 113 V CA -0.621 61.577 62.300 -0.170 0.000 0.877 113 V CB 1.471 33.232 31.823 -0.103 0.000 0.996 113 V HN 0.501 nan 8.190 nan 0.000 0.425 114 F N 1.457 121.410 119.950 0.005 0.000 2.577 114 F HA 0.557 5.087 4.527 0.006 0.000 0.318 114 F C 0.260 176.062 175.800 0.003 0.000 1.065 114 F CA -0.910 57.088 58.000 -0.002 0.000 0.929 114 F CB 1.686 40.681 39.000 -0.008 0.000 1.237 114 F HN 0.478 nan 8.300 nan 0.000 0.468 115 E N 1.236 121.539 120.200 0.172 0.000 2.331 115 E HA 0.661 5.014 4.350 0.006 0.000 0.272 115 E C -1.111 175.555 176.600 0.110 0.000 1.036 115 E CA -0.530 55.934 56.400 0.108 0.000 0.864 115 E CB 1.151 30.886 29.700 0.059 0.000 1.035 115 E HN 0.738 nan 8.360 nan 0.000 0.408 116 A N 4.546 127.410 122.820 0.073 0.000 2.340 116 A HA 0.501 4.825 4.320 0.006 0.000 0.331 116 A C -1.186 176.410 177.584 0.021 0.000 1.140 116 A CA -0.771 51.289 52.037 0.038 0.000 0.801 116 A CB 0.928 19.947 19.000 0.032 0.000 1.234 116 A HN 0.691 nan 8.150 nan 0.000 0.469 117 L N 2.519 123.742 121.223 0.001 0.000 2.296 117 L HA 0.493 4.837 4.340 0.006 0.000 0.286 117 L C -0.886 175.992 176.870 0.014 0.000 1.023 117 L CA -1.024 53.819 54.840 0.005 0.000 0.812 117 L CB 1.262 43.317 42.059 -0.006 0.000 1.223 117 L HN 0.729 nan 8.230 nan 0.000 0.421 118 L N 6.367 127.602 121.223 0.020 0.000 2.433 118 L HA 0.131 4.475 4.340 0.006 0.000 0.284 118 L C 0.601 177.493 176.870 0.036 0.000 1.120 118 L CA 0.519 55.374 54.840 0.025 0.000 0.879 118 L CB 1.078 43.147 42.059 0.018 0.000 1.232 118 L HN 0.588 nan 8.230 nan 0.000 0.454 119 V N 4.679 124.629 119.914 0.059 0.000 2.358 119 V HA 0.237 4.361 4.120 0.006 0.000 0.246 119 V C 1.305 177.425 176.094 0.043 0.000 1.047 119 V CA 1.343 63.690 62.300 0.079 0.000 1.035 119 V CB -1.083 30.831 31.823 0.152 0.000 0.658 119 V HN 0.979 nan 8.190 nan 0.000 0.452 120 G N -1.098 107.719 108.800 0.029 0.000 2.368 120 G HA2 0.520 4.484 3.960 0.006 0.000 0.293 120 G HA3 0.520 4.484 3.960 0.006 0.000 0.293 120 G C -1.140 173.761 174.900 0.002 0.000 1.467 120 G CA 0.190 45.295 45.100 0.009 0.000 0.804 120 G HN 0.585 nan 8.290 nan 0.000 0.535 121 S N -0.912 114.783 115.700 -0.008 0.000 2.579 121 S HA 0.786 5.260 4.470 0.006 0.000 0.272 121 S C -2.075 172.510 174.600 -0.025 0.000 1.141 121 S CA -0.652 57.541 58.200 -0.012 0.000 0.843 121 S CB 2.729 65.925 63.200 -0.006 0.000 1.122 121 S HN 0.944 nan 8.310 nan 0.000 0.468 122 D N 0.027 120.410 120.400 -0.029 0.000 2.575 122 D HA 0.513 5.156 4.640 0.006 0.000 0.250 122 D C 0.536 176.809 176.300 -0.045 0.000 1.279 122 D CA -0.444 53.526 54.000 -0.050 0.000 0.925 122 D CB 1.862 42.624 40.800 -0.063 0.000 1.261 122 D HN 0.332 nan 8.370 nan 0.000 0.567 123 S N 2.276 117.943 115.700 -0.054 0.000 2.399 123 S HA -0.134 4.340 4.470 0.006 0.000 0.231 123 S C 1.671 176.237 174.600 -0.057 0.000 1.022 123 S CA 0.412 58.588 58.200 -0.041 0.000 0.983 123 S CB -0.073 63.099 63.200 -0.047 0.000 0.803 123 S HN 0.557 nan 8.310 nan 0.000 0.480 124 L N 1.829 122.990 121.223 -0.104 0.000 2.093 124 L HA -0.057 4.286 4.340 0.006 0.000 0.208 124 L C 2.258 179.069 176.870 -0.099 0.000 1.085 124 L CA 1.857 56.623 54.840 -0.124 0.000 0.755 124 L CB -0.820 41.124 42.059 -0.192 0.000 0.904 124 L HN 0.454 nan 8.230 nan 0.000 0.435 125 T N -5.350 109.152 114.554 -0.086 0.000 3.054 125 T HA 0.149 4.503 4.350 0.006 0.000 0.255 125 T C 0.769 175.460 174.700 -0.015 0.000 1.035 125 T CA 0.335 62.384 62.100 -0.085 0.000 0.941 125 T CB -0.090 68.721 68.868 -0.095 0.000 1.026 125 T HN 0.261 nan 8.240 nan 0.000 0.533 126 D N 0.447 120.856 120.400 0.014 0.000 2.751 126 D HA -0.145 4.499 4.640 0.006 0.000 0.233 126 D C -0.444 175.899 176.300 0.071 0.000 1.149 126 D CA 0.415 54.463 54.000 0.080 0.000 0.682 126 D CB -1.776 39.120 40.800 0.161 0.000 1.068 126 D HN 0.577 nan 8.370 nan 0.000 0.429 127 L N -0.816 120.420 121.223 0.022 0.000 2.331 127 L HA 0.897 5.241 4.340 0.006 0.000 0.268 127 L C 0.426 177.296 176.870 -0.001 0.000 1.015 127 L CA -0.400 54.447 54.840 0.010 0.000 0.807 127 L CB 1.800 43.856 42.059 -0.005 0.000 1.293 127 L HN 0.170 nan 8.230 nan 0.000 0.451 128 A N 0.918 123.736 122.820 -0.004 0.000 2.577 128 A HA 0.674 4.998 4.320 0.006 0.000 0.297 128 A C -1.678 175.910 177.584 0.007 0.000 1.060 128 A CA -0.414 51.621 52.037 -0.003 0.000 0.697 128 A CB 1.615 20.608 19.000 -0.011 0.000 1.281 128 A HN 0.277 nan 8.150 nan 0.000 0.402 129 V N 2.623 122.550 119.914 0.021 0.000 2.495 129 V HA 0.574 4.698 4.120 0.006 0.000 0.298 129 V C -0.297 175.842 176.094 0.075 0.000 1.031 129 V CA -0.361 61.973 62.300 0.056 0.000 0.871 129 V CB 1.360 33.222 31.823 0.065 0.000 0.988 129 V HN 0.751 nan 8.190 nan 0.000 0.432 130 L N 3.692 124.959 121.223 0.074 0.000 2.334 130 L HA 0.715 5.059 4.340 0.006 0.000 0.273 130 L C -0.448 176.430 176.870 0.013 0.000 1.013 130 L CA -0.916 53.947 54.840 0.038 0.000 0.816 130 L CB 2.006 44.068 42.059 0.005 0.000 1.278 130 L HN 0.476 nan 8.230 nan 0.000 0.431 131 K N 3.252 123.618 120.400 -0.056 0.000 2.376 131 K HA 0.653 4.977 4.320 0.006 0.000 0.257 131 K C -1.096 175.395 176.600 -0.181 0.000 0.939 131 K CA -0.344 55.813 56.287 -0.217 0.000 0.809 131 K CB 1.246 33.594 32.500 -0.253 0.000 1.121 131 K HN 0.553 nan 8.250 nan 0.000 0.425 132 I N 0.308 120.724 120.570 -0.257 0.000 2.569 132 I HA 0.592 4.766 4.170 0.006 0.000 0.296 132 I C -1.084 174.875 176.117 -0.263 0.000 1.028 132 I CA -0.994 60.159 61.300 -0.245 0.000 1.082 132 I CB 2.258 39.990 38.000 -0.448 0.000 1.264 132 I HN 0.389 nan 8.210 nan 0.000 0.429 133 N N 4.464 123.099 118.700 -0.108 0.000 2.437 133 N HA 0.685 5.429 4.740 0.006 0.000 0.259 133 N C -0.950 174.588 175.510 0.047 0.000 0.983 133 N CA -0.371 52.645 53.050 -0.057 0.000 0.937 133 N CB 1.949 40.431 38.487 -0.008 0.000 1.122 133 N HN 0.841 nan 8.380 nan 0.000 0.499 134 A N 0.894 123.704 122.820 -0.016 0.000 2.357 134 A HA 0.398 4.722 4.320 0.006 0.000 0.295 134 A C 1.182 178.798 177.584 0.054 0.000 1.121 134 A CA -0.692 51.406 52.037 0.100 0.000 0.742 134 A CB 0.352 19.358 19.000 0.009 0.000 1.181 134 A HN 0.658 nan 8.150 nan 0.000 0.454 135 T N 0.905 115.504 114.554 0.075 0.000 2.821 135 T HA 0.097 4.451 4.350 0.006 0.000 0.267 135 T C 1.146 175.871 174.700 0.041 0.000 1.046 135 T CA 1.151 63.276 62.100 0.042 0.000 1.139 135 T CB -0.532 68.358 68.868 0.038 0.000 0.871 135 T HN 1.133 nan 8.240 nan 0.000 0.454 136 G N 0.667 109.505 108.800 0.063 0.000 2.606 136 G HA2 0.481 4.445 3.960 0.006 0.000 0.252 136 G HA3 0.481 4.445 3.960 0.006 0.000 0.252 136 G C 0.421 175.349 174.900 0.046 0.000 1.206 136 G CA -0.408 44.725 45.100 0.056 0.000 0.861 136 G HN 0.606 nan 8.290 nan 0.000 0.561 137 G N -1.008 107.812 108.800 0.034 0.000 2.491 137 G HA2 0.408 4.371 3.960 0.006 0.000 0.238 137 G HA3 0.408 4.371 3.960 0.006 0.000 0.238 137 G C -0.240 174.672 174.900 0.020 0.000 1.277 137 G CA -0.339 44.774 45.100 0.021 0.000 0.851 137 G HN 0.524 nan 8.290 nan 0.000 0.573 138 L N 2.851 124.072 121.223 -0.003 0.000 2.346 138 L HA 0.357 4.701 4.340 0.006 0.000 0.276 138 L C -2.056 174.807 176.870 -0.012 0.000 1.006 138 L CA -1.963 52.865 54.840 -0.020 0.000 0.817 138 L CB 2.657 44.672 42.059 -0.073 0.000 1.272 138 L HN 0.347 nan 8.230 nan 0.000 0.421 139 P HA 0.209 nan 4.420 nan 0.000 0.275 139 P C -0.880 176.414 177.300 -0.011 0.000 1.227 139 P CA -0.272 62.826 63.100 -0.003 0.000 0.781 139 P CB 0.919 32.622 31.700 0.005 0.000 0.906 140 T N -0.288 114.262 114.554 -0.008 0.000 2.893 140 T HA 0.535 4.889 4.350 0.006 0.000 0.291 140 T C -0.183 174.510 174.700 -0.011 0.000 1.028 140 T CA -0.942 61.153 62.100 -0.008 0.000 0.995 140 T CB 0.922 69.788 68.868 -0.004 0.000 1.051 140 T HN 0.161 nan 8.240 nan 0.000 0.470 141 I N 3.231 123.793 120.570 -0.012 0.000 2.533 141 I HA 0.335 4.509 4.170 0.006 0.000 0.284 141 I C -2.323 173.773 176.117 -0.035 0.000 1.109 141 I CA -2.134 59.152 61.300 -0.023 0.000 1.412 141 I CB 0.387 38.374 38.000 -0.022 0.000 1.396 141 I HN 0.478 nan 8.210 nan 0.000 0.543 142 P HA 0.197 nan 4.420 nan 0.000 0.263 142 P C -1.013 176.227 177.300 -0.099 0.000 1.195 142 P CA 0.424 63.488 63.100 -0.059 0.000 0.762 142 P CB 0.169 31.833 31.700 -0.060 0.000 0.799 143 I N 2.966 123.482 120.570 -0.089 0.000 2.498 143 I HA 0.330 4.504 4.170 0.006 0.000 0.290 143 I C 0.078 176.131 176.117 -0.107 0.000 1.032 143 I CA -0.689 60.532 61.300 -0.131 0.000 1.073 143 I CB 2.157 40.130 38.000 -0.046 0.000 1.251 143 I HN 0.217 nan 8.210 nan 0.000 0.426 144 N N 4.791 123.382 118.700 -0.181 0.000 2.696 144 N HA 0.381 5.124 4.740 0.006 0.000 0.246 144 N C 0.388 175.911 175.510 0.022 0.000 1.057 144 N CA -0.346 52.656 53.050 -0.080 0.000 0.867 144 N CB 1.750 40.182 38.487 -0.093 0.000 1.141 144 N HN 0.741 nan 8.380 nan 0.000 0.517 145 A N 3.274 126.173 122.820 0.131 0.000 2.125 145 A HA -0.059 4.264 4.320 0.006 0.000 0.219 145 A C 1.806 179.505 177.584 0.192 0.000 1.156 145 A CA 0.984 53.180 52.037 0.265 0.000 0.671 145 A CB -0.067 19.029 19.000 0.159 0.000 0.794 145 A HN 0.676 nan 8.150 nan 0.000 0.459 146 R N -1.196 119.371 120.500 0.112 0.000 2.297 146 R HA 0.080 4.424 4.340 0.006 0.000 0.197 146 R C 0.541 176.889 176.300 0.080 0.000 0.943 146 R CA -0.102 56.045 56.100 0.078 0.000 1.038 146 R CB 0.006 30.334 30.300 0.047 0.000 0.957 146 R HN 0.279 nan 8.270 nan 0.000 0.484 147 R N 1.324 121.884 120.500 0.100 0.000 2.389 147 R HA 0.115 4.459 4.340 0.006 0.000 0.295 147 R C -0.911 175.440 176.300 0.086 0.000 1.075 147 R CA 0.054 56.188 56.100 0.056 0.000 1.005 147 R CB 0.803 31.088 30.300 -0.025 0.000 0.987 147 R HN -0.204 nan 8.270 nan 0.000 0.452 148 V N 8.687 128.575 119.914 -0.043 0.000 2.328 148 V HA 0.348 4.472 4.120 0.006 0.000 0.278 148 V C -2.057 173.772 176.094 -0.442 0.000 1.021 148 V CA -2.050 60.149 62.300 -0.169 0.000 0.838 148 V CB 1.392 33.112 31.823 -0.170 0.000 0.999 148 V HN 0.836 nan 8.190 nan 0.000 0.447 149 P HA 0.220 nan 4.420 nan 0.000 0.267 149 P C -0.708 176.434 177.300 -0.262 0.000 1.209 149 P CA 0.273 63.274 63.100 -0.164 0.000 0.763 149 P CB 0.160 31.874 31.700 0.022 0.000 0.816 150 H N 1.081 120.176 119.070 0.043 0.000 2.569 150 H HA 0.423 4.983 4.556 0.006 0.000 0.357 150 H C 0.254 175.596 175.328 0.023 0.000 1.153 150 H CA -1.099 54.967 56.048 0.031 0.000 1.193 150 H CB 1.124 30.900 29.762 0.024 0.000 1.602 150 H HN 0.295 nan 8.280 nan 0.000 0.523 151 I N 2.397 123.064 120.570 0.161 0.000 2.581 151 I HA 0.047 4.221 4.170 0.006 0.000 0.285 151 I C 1.093 177.251 176.117 0.068 0.000 1.129 151 I CA 1.167 62.518 61.300 0.086 0.000 1.397 151 I CB 0.200 38.239 38.000 0.065 0.000 1.399 151 I HN 1.104 nan 8.210 nan 0.000 0.537 152 G N 4.010 112.837 108.800 0.045 0.000 2.211 152 G HA2 -0.196 3.768 3.960 0.006 0.000 0.201 152 G HA3 -0.196 3.768 3.960 0.006 0.000 0.201 152 G C -0.099 174.818 174.900 0.029 0.000 0.997 152 G CA -0.663 44.455 45.100 0.030 0.000 0.652 152 G HN 0.558 nan 8.290 nan 0.000 0.500 153 D N 1.291 121.716 120.400 0.042 0.000 2.417 153 D HA 0.385 5.029 4.640 0.006 0.000 0.250 153 D C 1.043 177.327 176.300 -0.025 0.000 1.166 153 D CA 0.036 54.050 54.000 0.024 0.000 0.881 153 D CB 1.571 42.391 40.800 0.033 0.000 1.164 153 D HN 0.188 nan 8.370 nan 0.000 0.467 154 V N 3.238 123.120 119.914 -0.055 0.000 2.599 154 V HA 0.116 4.240 4.120 0.006 0.000 0.300 154 V C 0.662 176.646 176.094 -0.184 0.000 1.034 154 V CA 0.087 62.300 62.300 -0.145 0.000 1.115 154 V CB 0.618 32.305 31.823 -0.226 0.000 0.934 154 V HN 0.376 nan 8.190 nan 0.000 0.485 155 V N 4.116 123.918 119.914 -0.187 0.000 2.962 155 V HA 0.716 4.840 4.120 0.006 0.000 0.313 155 V C -0.833 175.157 176.094 -0.174 0.000 1.099 155 V CA -1.027 61.178 62.300 -0.159 0.000 0.971 155 V CB 2.190 33.961 31.823 -0.087 0.000 1.028 155 V HN 0.585 nan 8.190 nan 0.000 0.430 156 L N 2.900 124.039 121.223 -0.141 0.000 2.341 156 L HA 0.883 5.226 4.340 0.006 0.000 0.278 156 L C 0.334 177.168 176.870 -0.060 0.000 1.005 156 L CA -0.835 53.943 54.840 -0.102 0.000 0.818 156 L CB 1.866 43.872 42.059 -0.088 0.000 1.259 156 L HN 0.956 nan 8.230 nan 0.000 0.418 157 A N 5.119 127.912 122.820 -0.044 0.000 2.274 157 A HA 0.763 5.086 4.320 0.006 0.000 0.309 157 A C -0.450 177.121 177.584 -0.021 0.000 1.226 157 A CA -0.345 51.674 52.037 -0.031 0.000 0.853 157 A CB 0.213 19.194 19.000 -0.031 0.000 1.146 157 A HN 0.667 nan 8.150 nan 0.000 0.518 158 I N 2.469 123.028 120.570 -0.019 0.000 2.406 158 I HA 0.711 4.885 4.170 0.006 0.000 0.290 158 I C 0.675 176.781 176.117 -0.019 0.000 0.999 158 I CA -0.197 61.095 61.300 -0.014 0.000 1.124 158 I CB 2.068 40.061 38.000 -0.011 0.000 1.289 158 I HN 0.817 nan 8.210 nan 0.000 0.441 159 G N 3.931 112.719 108.800 -0.021 0.000 2.427 159 G HA2 0.166 4.130 3.960 0.006 0.000 0.306 159 G HA3 0.166 4.130 3.960 0.006 0.000 0.306 159 G C -1.746 173.132 174.900 -0.036 0.000 1.280 159 G CA -0.517 44.561 45.100 -0.036 0.000 0.837 159 G HN 0.456 nan 8.290 nan 0.000 0.482 160 N N 1.113 119.776 118.700 -0.062 0.000 2.813 160 N HA 0.470 5.214 4.740 0.006 0.000 0.282 160 N C -2.770 172.697 175.510 -0.071 0.000 1.748 160 N CA -1.567 51.450 53.050 -0.054 0.000 0.860 160 N CB 1.309 39.746 38.487 -0.083 0.000 1.204 160 N HN 0.099 nan 8.380 nan 0.000 0.490 161 P HA 0.013 nan 4.420 nan 0.000 0.263 161 P C -0.400 176.890 177.300 -0.017 0.000 1.195 161 P CA 0.462 63.474 63.100 -0.146 0.000 0.762 161 P CB -0.098 31.587 31.700 -0.025 0.000 0.799 162 Y N 1.256 121.558 120.300 0.004 0.000 4.144 162 Y HA -0.345 4.208 4.550 0.004 0.000 0.216 162 Y C 1.205 177.120 175.900 0.024 0.000 1.115 162 Y CA 0.819 58.927 58.100 0.014 0.000 1.729 162 Y CB -2.707 35.762 38.460 0.015 0.000 1.553 162 Y HN 0.475 nan 8.280 nan 0.000 0.633 163 N N -0.567 118.196 118.700 0.104 0.000 2.725 163 N HA -0.229 4.514 4.740 0.006 0.000 0.249 163 N C 0.253 175.835 175.510 0.120 0.000 1.103 163 N CA 1.287 54.401 53.050 0.108 0.000 0.707 163 N CB -1.146 37.429 38.487 0.147 0.000 1.043 163 N HN 0.707 nan 8.380 nan 0.000 0.553 164 L N -1.217 120.076 121.223 0.115 0.000 2.492 164 L HA 0.311 4.655 4.340 0.006 0.000 0.223 164 L C 1.486 178.402 176.870 0.076 0.000 1.132 164 L CA 0.581 55.480 54.840 0.097 0.000 0.850 164 L CB -0.389 41.734 42.059 0.106 0.000 0.966 164 L HN 0.514 nan 8.230 nan 0.000 0.454 165 G N -0.065 108.778 108.800 0.072 0.000 2.515 165 G HA2 -0.188 3.776 3.960 0.006 0.000 0.686 165 G HA3 -0.188 3.776 3.960 0.006 0.000 0.686 165 G C -0.744 174.182 174.900 0.044 0.000 1.274 165 G CA -0.850 44.287 45.100 0.061 0.000 0.874 165 G HN 0.024 nan 8.290 nan 0.000 0.631 166 Q N 0.182 120.004 119.800 0.037 0.000 2.264 166 Q HA 0.348 4.691 4.340 0.006 0.000 0.296 166 Q C 0.118 176.133 176.000 0.025 0.000 1.103 166 Q CA 0.906 56.724 55.803 0.024 0.000 0.967 166 Q CB 0.085 28.837 28.738 0.023 0.000 1.090 166 Q HN 0.555 nan 8.270 nan 0.000 0.379 167 T N 4.913 119.479 114.554 0.019 0.000 2.859 167 T HA 0.517 4.871 4.350 0.006 0.000 0.281 167 T C -0.398 174.311 174.700 0.016 0.000 1.005 167 T CA -0.619 61.495 62.100 0.023 0.000 1.025 167 T CB 0.772 69.658 68.868 0.030 0.000 0.977 167 T HN 0.409 nan 8.240 nan 0.000 0.458 168 I N 4.010 124.593 120.570 0.021 0.000 2.382 168 I HA 0.352 4.526 4.170 0.006 0.000 0.286 168 I C 0.693 176.822 176.117 0.020 0.000 1.002 168 I CA -0.712 60.599 61.300 0.018 0.000 1.135 168 I CB 0.992 39.009 38.000 0.029 0.000 1.288 168 I HN 0.718 nan 8.210 nan 0.000 0.448 169 T N 3.002 117.560 114.554 0.007 0.000 2.912 169 T HA 0.555 4.908 4.350 0.006 0.000 0.288 169 T C -0.439 174.254 174.700 -0.013 0.000 1.030 169 T CA -0.795 61.308 62.100 0.005 0.000 1.020 169 T CB 2.949 71.817 68.868 -0.001 0.000 1.056 169 T HN 0.523 nan 8.240 nan 0.000 0.480 170 Q N 0.841 120.636 119.800 -0.008 0.000 2.340 170 Q HA 0.640 4.984 4.340 0.006 0.000 0.268 170 Q C -0.645 175.328 176.000 -0.045 0.000 1.031 170 Q CA -0.562 55.216 55.803 -0.042 0.000 0.804 170 Q CB 1.669 30.410 28.738 0.005 0.000 1.286 170 Q HN 1.142 nan 8.270 nan 0.000 0.448 171 G N 2.677 111.430 108.800 -0.079 0.000 2.815 171 G HA2 0.652 4.616 3.960 0.006 0.000 0.305 171 G HA3 0.652 4.616 3.960 0.006 0.000 0.305 171 G C -0.973 173.881 174.900 -0.077 0.000 1.277 171 G CA -0.529 44.533 45.100 -0.063 0.000 0.795 171 G HN 0.703 nan 8.290 nan 0.000 0.528 172 I N -2.383 118.153 120.570 -0.056 0.000 3.067 172 I HA 0.662 4.836 4.170 0.006 0.000 0.312 172 I C -0.603 175.493 176.117 -0.036 0.000 1.073 172 I CA -1.490 59.783 61.300 -0.046 0.000 1.016 172 I CB 2.260 40.244 38.000 -0.026 0.000 1.227 172 I HN 0.334 nan 8.210 nan 0.000 0.456 173 I N 2.626 123.186 120.570 -0.016 0.000 2.406 173 I HA 0.079 4.253 4.170 0.006 0.000 0.293 173 I C 0.941 177.061 176.117 0.004 0.000 1.101 173 I CA 0.235 61.536 61.300 0.002 0.000 1.334 173 I CB 1.082 39.098 38.000 0.026 0.000 1.421 173 I HN 0.676 nan 8.210 nan 0.000 0.513 174 S N 4.755 120.449 115.700 -0.011 0.000 2.414 174 S HA 0.197 4.671 4.470 0.006 0.000 0.227 174 S C 0.674 175.281 174.600 0.012 0.000 1.022 174 S CA 0.636 58.827 58.200 -0.016 0.000 0.958 174 S CB 0.154 63.322 63.200 -0.054 0.000 0.797 174 S HN 0.829 nan 8.310 nan 0.000 0.493 175 A N 0.394 123.237 122.820 0.037 0.000 2.566 175 A HA 0.615 4.938 4.320 0.006 0.000 0.290 175 A C -0.584 177.056 177.584 0.093 0.000 1.071 175 A CA -0.553 51.523 52.037 0.065 0.000 0.658 175 A CB 0.606 19.651 19.000 0.075 0.000 1.285 175 A HN 0.221 nan 8.150 nan 0.000 0.427 176 T N -2.566 112.043 114.554 0.092 0.000 2.901 176 T HA 0.672 5.026 4.350 0.006 0.000 0.293 176 T C 0.870 175.625 174.700 0.091 0.000 1.084 176 T CA 0.266 62.423 62.100 0.096 0.000 1.008 176 T CB 1.262 70.171 68.868 0.070 0.000 1.170 176 T HN 2.677 nan 8.240 nan 0.000 0.509 177 G N 1.315 110.164 108.800 0.081 0.000 2.179 177 G HA2 -0.217 3.746 3.960 0.006 0.000 0.257 177 G HA3 -0.217 3.746 3.960 0.006 0.000 0.257 177 G C 0.200 175.146 174.900 0.076 0.000 1.010 177 G CA -0.124 45.009 45.100 0.054 0.000 0.736 177 G HN 0.810 nan 8.290 nan 0.000 0.513 178 R N 0.061 120.648 120.500 0.144 0.000 2.438 178 R HA 0.340 4.684 4.340 0.006 0.000 0.287 178 R C 2.016 178.393 176.300 0.128 0.000 1.077 178 R CA -0.100 56.098 56.100 0.163 0.000 1.034 178 R CB 0.452 30.926 30.300 0.289 0.000 0.993 178 R HN 0.628 nan 8.270 nan 0.000 0.459 179 I N -0.932 119.675 120.570 0.061 0.000 3.251 179 I HA 0.149 4.323 4.170 0.006 0.000 0.277 179 I C 0.826 176.972 176.117 0.048 0.000 1.268 179 I CA 0.728 62.046 61.300 0.031 0.000 1.449 179 I CB -0.011 37.993 38.000 0.008 0.000 1.083 179 I HN 0.718 nan 8.210 nan 0.000 0.464 180 G N 2.066 110.787 108.800 -0.131 0.000 2.627 180 G HA2 -0.273 3.690 3.960 0.006 0.000 0.214 180 G HA3 -0.273 3.690 3.960 0.006 0.000 0.214 180 G C 0.005 174.706 174.900 -0.331 0.000 1.331 180 G CA -0.074 44.661 45.100 -0.608 0.000 0.891 180 G HN 0.477 nan 8.290 nan 0.000 0.539 181 L N -1.318 119.739 121.223 -0.278 0.000 2.109 181 L HA 0.337 4.681 4.340 0.006 0.000 0.207 181 L C 1.148 177.993 176.870 -0.042 0.000 1.086 181 L CA 1.542 56.349 54.840 -0.056 0.000 0.760 181 L CB -1.039 40.922 42.059 -0.164 0.000 0.910 181 L HN 0.454 nan 8.230 nan 0.000 0.437 182 N N 1.759 120.424 118.700 -0.059 0.000 2.513 182 N HA 0.132 4.876 4.740 0.006 0.000 0.268 182 N C -1.605 173.899 175.510 -0.010 0.000 1.180 182 N CA -1.591 51.441 53.050 -0.029 0.000 0.948 182 N CB 0.745 39.217 38.487 -0.025 0.000 1.083 182 N HN 0.133 nan 8.380 nan 0.000 0.455 183 P HA -0.070 nan 4.420 nan 0.000 0.219 183 P C 0.204 177.506 177.300 0.003 0.000 1.150 183 P CA 1.003 64.107 63.100 0.007 0.000 0.814 183 P CB -0.039 31.668 31.700 0.010 0.000 0.787 184 T N -4.227 110.327 114.554 0.000 0.000 2.913 184 T HA 0.519 4.873 4.350 0.006 0.000 0.287 184 T C 1.179 175.874 174.700 -0.009 0.000 1.008 184 T CA 0.152 62.253 62.100 0.001 0.000 1.067 184 T CB 0.804 69.675 68.868 0.007 0.000 0.996 184 T HN 0.292 nan 8.240 nan 0.000 0.513 185 G N 2.234 111.027 108.800 -0.011 0.000 2.157 185 G HA2 -0.330 3.633 3.960 0.006 0.000 0.248 185 G HA3 -0.330 3.633 3.960 0.006 0.000 0.248 185 G C 0.552 175.416 174.900 -0.061 0.000 0.979 185 G CA 0.873 45.955 45.100 -0.030 0.000 0.650 185 G HN 1.477 nan 8.290 nan 0.000 0.529 186 R N -2.667 117.802 120.500 -0.051 0.000 3.731 186 R HA -0.396 3.948 4.340 0.006 0.000 0.488 186 R C 1.134 177.344 176.300 -0.150 0.000 0.241 186 R CA 2.403 58.459 56.100 -0.073 0.000 1.531 186 R CB -1.427 28.833 30.300 -0.066 0.000 0.923 186 R HN 1.325 nan 8.270 nan 0.000 0.596 187 Q N -0.171 119.507 119.800 -0.204 0.000 2.393 187 Q HA -0.174 4.170 4.340 0.006 0.000 0.181 187 Q C -0.206 175.537 176.000 -0.429 0.000 0.594 187 Q CA 1.387 56.968 55.803 -0.371 0.000 1.339 187 Q CB -2.227 26.175 28.738 -0.560 0.000 1.164 187 Q HN 0.745 nan 8.270 nan 0.000 0.974 188 N N -0.485 118.079 118.700 -0.227 0.000 2.721 188 N HA -0.192 4.552 4.740 0.006 0.000 0.249 188 N C -0.899 174.578 175.510 -0.056 0.000 1.072 188 N CA 0.782 53.762 53.050 -0.117 0.000 0.710 188 N CB -1.092 37.327 38.487 -0.113 0.000 0.993 188 N HN 0.281 nan 8.380 nan 0.000 0.547 189 F N 0.424 120.378 119.950 0.007 0.000 2.629 189 F HA 0.048 4.581 4.527 0.009 0.000 0.369 189 F C 1.461 177.340 175.800 0.132 0.000 1.125 189 F CA 0.129 58.172 58.000 0.072 0.000 1.330 189 F CB 0.328 39.361 39.000 0.056 0.000 1.071 189 F HN 0.012 nan 8.300 nan 0.000 0.595 190 L N 3.716 125.176 121.223 0.395 0.000 2.331 190 L HA 0.245 4.589 4.340 0.006 0.000 0.278 190 L C 0.064 177.097 176.870 0.272 0.000 1.106 190 L CA -0.361 54.635 54.840 0.260 0.000 0.824 190 L CB 1.071 43.239 42.059 0.181 0.000 1.142 190 L HN 0.579 nan 8.230 nan 0.000 0.443 191 Q N 2.382 122.289 119.800 0.178 0.000 2.271 191 Q HA 0.385 4.729 4.340 0.006 0.000 0.258 191 Q C -0.880 175.078 176.000 -0.070 0.000 0.936 191 Q CA -0.327 55.480 55.803 0.008 0.000 0.909 191 Q CB 1.918 30.673 28.738 0.028 0.000 1.253 191 Q HN 0.605 nan 8.270 nan 0.000 0.440 192 T N 1.314 115.773 114.554 -0.158 0.000 2.900 192 T HA 0.230 4.584 4.350 0.006 0.000 0.295 192 T C -0.403 174.207 174.700 -0.150 0.000 1.044 192 T CA -0.631 61.400 62.100 -0.115 0.000 0.995 192 T CB 1.063 69.886 68.868 -0.075 0.000 1.072 192 T HN 0.764 nan 8.240 nan 0.000 0.473 193 D N 2.101 122.437 120.400 -0.107 0.000 2.368 193 D HA 0.254 4.898 4.640 0.006 0.000 0.218 193 D C 0.741 176.998 176.300 -0.072 0.000 1.112 193 D CA -0.335 53.606 54.000 -0.098 0.000 0.834 193 D CB -0.211 40.542 40.800 -0.079 0.000 0.953 193 D HN 0.608 nan 8.370 nan 0.000 0.505 194 A N 0.483 123.261 122.820 -0.071 0.000 2.492 194 A HA 0.306 4.630 4.320 0.006 0.000 0.254 194 A C 0.616 178.169 177.584 -0.052 0.000 1.091 194 A CA -0.275 51.728 52.037 -0.055 0.000 0.768 194 A CB 0.099 19.064 19.000 -0.057 0.000 1.028 194 A HN 0.155 nan 8.150 nan 0.000 0.498 195 S N 1.884 117.564 115.700 -0.033 0.000 2.546 195 S HA 0.225 4.698 4.470 0.006 0.000 0.290 195 S C 0.042 174.626 174.600 -0.027 0.000 1.262 195 S CA 0.257 58.443 58.200 -0.023 0.000 1.083 195 S CB -0.268 62.932 63.200 0.001 0.000 0.859 195 S HN 0.459 nan 8.310 nan 0.000 0.495 196 I N 4.700 125.248 120.570 -0.036 0.000 2.465 196 I HA 0.476 4.650 4.170 0.006 0.000 0.291 196 I C 0.136 176.223 176.117 -0.050 0.000 1.014 196 I CA -0.663 60.608 61.300 -0.047 0.000 1.093 196 I CB 1.682 39.647 38.000 -0.060 0.000 1.267 196 I HN 0.536 nan 8.210 nan 0.000 0.431 197 N N 6.109 124.752 118.700 -0.094 0.000 2.509 197 N HA 0.515 5.259 4.740 0.006 0.000 0.280 197 N C -2.761 172.579 175.510 -0.284 0.000 1.306 197 N CA -1.483 51.459 53.050 -0.181 0.000 0.782 197 N CB 1.904 40.255 38.487 -0.226 0.000 1.493 197 N HN 0.127 nan 8.380 nan 0.000 0.498 198 P HA 0.090 nan 4.420 nan 0.000 0.262 198 P C 0.731 177.810 177.300 -0.369 0.000 1.182 198 P CA 1.000 63.909 63.100 -0.317 0.000 0.761 198 P CB 0.179 31.703 31.700 -0.293 0.000 0.795 199 G N 2.121 110.800 108.800 -0.202 0.000 2.259 199 G HA2 -0.218 3.746 3.960 0.006 0.000 0.217 199 G HA3 -0.218 3.746 3.960 0.006 0.000 0.217 199 G C 0.478 175.293 174.900 -0.141 0.000 1.001 199 G CA -0.248 44.745 45.100 -0.178 0.000 0.627 199 G HN 0.553 nan 8.290 nan 0.000 0.501 203 G N 0.267 109.055 108.800 -0.020 0.000 2.621 203 G HA2 0.663 4.627 3.960 0.006 0.000 0.271 203 G HA3 0.663 4.627 3.960 0.006 0.000 0.271 203 G C 0.236 175.136 174.900 0.001 0.000 1.236 203 G CA 0.426 45.515 45.100 -0.018 0.000 0.958 203 G HN 1.015 nan 8.290 nan 0.000 0.512 204 A N -0.980 121.838 122.820 -0.003 0.000 2.303 204 A HA 0.655 4.979 4.320 0.006 0.000 0.317 204 A C -0.859 176.723 177.584 -0.003 0.000 1.149 204 A CA -0.459 51.578 52.037 0.001 0.000 0.822 204 A CB 1.416 20.410 19.000 -0.009 0.000 1.131 204 A HN 0.770 nan 8.150 nan 0.000 0.493 205 L N 3.111 124.337 121.223 0.004 0.000 2.325 205 L HA 0.667 5.011 4.340 0.006 0.000 0.281 205 L C -0.292 176.559 176.870 -0.031 0.000 1.004 205 L CA -0.308 54.526 54.840 -0.009 0.000 0.823 205 L CB 1.605 43.673 42.059 0.015 0.000 1.236 205 L HN 0.798 nan 8.230 nan 0.000 0.415 206 V N 2.196 122.077 119.914 -0.054 0.000 3.074 206 V HA 0.771 4.895 4.120 0.006 0.000 0.314 206 V C -0.391 175.648 176.094 -0.091 0.000 1.117 206 V CA -0.773 61.480 62.300 -0.078 0.000 1.014 206 V CB 1.846 33.627 31.823 -0.071 0.000 1.057 206 V HN 0.889 nan 8.190 nan 0.000 0.438 207 N N 1.125 119.767 118.700 -0.097 0.000 2.495 207 N HA 0.290 5.034 4.740 0.006 0.000 0.294 207 N C 1.167 176.620 175.510 -0.095 0.000 1.276 207 N CA 0.003 52.994 53.050 -0.098 0.000 0.973 207 N CB 0.202 38.644 38.487 -0.076 0.000 1.143 207 N HN 0.899 nan 8.380 nan 0.000 0.589 208 S N -1.130 114.520 115.700 -0.083 0.000 2.442 208 S HA -0.054 4.420 4.470 0.006 0.000 0.236 208 S C 1.579 176.197 174.600 0.031 0.000 1.007 208 S CA 0.545 58.737 58.200 -0.012 0.000 0.965 208 S CB -0.755 62.489 63.200 0.073 0.000 0.773 208 S HN 0.513 nan 8.310 nan 0.000 0.504 209 L N 0.762 121.984 121.223 -0.002 0.000 2.492 209 L HA 0.279 4.622 4.340 0.006 0.000 0.223 209 L C 2.035 178.894 176.870 -0.020 0.000 1.132 209 L CA 0.488 55.326 54.840 -0.004 0.000 0.850 209 L CB -0.795 41.255 42.059 -0.016 0.000 0.966 209 L HN 0.600 nan 8.230 nan 0.000 0.454 210 G N 0.127 108.906 108.800 -0.035 0.000 2.175 210 G HA2 -0.238 3.726 3.960 0.006 0.000 0.244 210 G HA3 -0.238 3.726 3.960 0.006 0.000 0.244 210 G C 0.070 174.925 174.900 -0.075 0.000 0.982 210 G CA -0.256 44.818 45.100 -0.043 0.000 0.641 210 G HN 0.448 nan 8.290 nan 0.000 0.527 211 E N -0.034 120.104 120.200 -0.103 0.000 2.373 211 E HA 0.424 4.777 4.350 0.006 0.000 0.267 211 E C 0.367 176.835 176.600 -0.219 0.000 1.032 211 E CA -0.729 55.569 56.400 -0.171 0.000 0.889 211 E CB 1.347 30.928 29.700 -0.199 0.000 0.984 211 E HN 0.260 nan 8.360 nan 0.000 0.425 212 L N 3.592 124.645 121.223 -0.284 0.000 2.477 212 L HA -0.041 4.303 4.340 0.006 0.000 0.272 212 L C 0.485 177.115 176.870 -0.400 0.000 1.157 212 L CA 0.552 55.234 54.840 -0.264 0.000 0.889 212 L CB 0.425 42.365 42.059 -0.198 0.000 1.158 212 L HN 0.694 nan 8.230 nan 0.000 0.473 213 M N 3.489 123.004 119.600 -0.142 0.000 2.552 213 M HA 0.425 4.909 4.480 0.006 0.000 0.264 213 M C 0.814 177.249 176.300 0.224 0.000 1.159 213 M CA 0.735 56.047 55.300 0.019 0.000 1.176 213 M CB -0.506 32.104 32.600 0.015 0.000 1.327 213 M HN 0.719 nan 8.290 nan 0.000 0.481 214 G N -0.130 108.757 108.800 0.145 0.000 2.430 214 G HA2 0.466 4.430 3.960 0.006 0.000 0.300 214 G HA3 0.466 4.430 3.960 0.006 0.000 0.300 214 G C -1.691 173.280 174.900 0.117 0.000 1.330 214 G CA -0.702 44.501 45.100 0.172 0.000 0.813 214 G HN -0.024 nan 8.290 nan 0.000 0.487 215 I N 2.107 122.754 120.570 0.128 0.000 2.354 215 I HA 0.282 4.456 4.170 0.006 0.000 0.286 215 I C -0.415 175.776 176.117 0.123 0.000 1.007 215 I CA -1.343 60.018 61.300 0.102 0.000 1.167 215 I CB 0.805 38.860 38.000 0.092 0.000 1.320 215 I HN 0.297 nan 8.210 nan 0.000 0.458 216 N N 4.807 123.556 118.700 0.082 0.000 2.411 216 N HA 0.094 4.838 4.740 0.006 0.000 0.261 216 N C 0.804 176.372 175.510 0.097 0.000 1.248 216 N CA 0.404 53.499 53.050 0.074 0.000 0.885 216 N CB 1.249 39.752 38.487 0.025 0.000 1.062 216 N HN 0.562 nan 8.380 nan 0.000 0.471 217 T N 0.701 115.326 114.554 0.119 0.000 3.313 217 T HA 0.172 4.526 4.350 0.006 0.000 0.266 217 T C -0.049 174.710 174.700 0.099 0.000 0.987 217 T CA 0.094 62.295 62.100 0.169 0.000 1.086 217 T CB 0.362 69.402 68.868 0.286 0.000 1.159 217 T HN 0.261 nan 8.240 nan 0.000 0.450 218 L N 0.960 122.188 121.223 0.008 0.000 2.388 218 L HA 0.780 5.124 4.340 0.006 0.000 0.264 218 L C -1.163 175.739 176.870 0.053 0.000 0.998 218 L CA -0.445 54.390 54.840 -0.008 0.000 0.817 218 L CB 2.427 44.413 42.059 -0.122 0.000 1.338 218 L HN 0.026 nan 8.230 nan 0.000 0.414 219 S N 2.977 118.700 115.700 0.039 0.000 2.519 219 S HA 0.502 4.976 4.470 0.006 0.000 0.309 219 S C -0.844 173.821 174.600 0.108 0.000 1.100 219 S CA -0.496 57.724 58.200 0.034 0.000 1.059 219 S CB 0.391 63.588 63.200 -0.005 0.000 1.008 219 S HN 0.448 nan 8.310 nan 0.000 0.478 220 F N 3.878 123.839 119.950 0.018 0.000 2.543 220 F HA 0.224 4.754 4.527 0.004 0.000 0.375 220 F C 0.792 176.606 175.800 0.023 0.000 1.075 220 F CA 0.686 58.737 58.000 0.085 0.000 1.225 220 F CB 0.631 39.681 39.000 0.084 0.000 1.099 220 F HN 0.640 nan 8.300 nan 0.000 0.561 221 D N 3.947 124.178 120.400 -0.283 0.000 2.514 221 D HA 0.043 4.687 4.640 0.006 0.000 0.225 221 D C -0.017 176.180 176.300 -0.171 0.000 1.159 221 D CA 0.125 54.055 54.000 -0.117 0.000 0.823 221 D CB 0.297 41.039 40.800 -0.097 0.000 1.097 221 D HN 0.455 nan 8.370 nan 0.000 0.519 222 K N 1.397 121.493 120.400 -0.506 0.000 2.484 222 K HA 0.156 4.480 4.320 0.006 0.000 0.280 222 K C 0.362 177.014 176.600 0.086 0.000 1.013 222 K CA 0.281 56.421 56.287 -0.245 0.000 1.029 222 K CB 0.585 32.859 32.500 -0.376 0.000 0.902 222 K HN -0.035 nan 8.250 nan 0.000 0.481 223 S N 2.576 118.310 115.700 0.057 0.000 2.478 223 S HA 0.344 4.818 4.470 0.006 0.000 0.312 223 S C -0.677 173.966 174.600 0.073 0.000 1.094 223 S CA -1.170 57.082 58.200 0.086 0.000 1.081 223 S CB 0.935 64.165 63.200 0.051 0.000 1.007 223 S HN 0.419 nan 8.310 nan 0.000 0.475 224 N N 2.597 121.347 118.700 0.083 0.000 2.485 224 N HA 0.359 5.103 4.740 0.006 0.000 0.243 224 N C -0.339 175.196 175.510 0.042 0.000 0.987 224 N CA -0.088 52.998 53.050 0.059 0.000 0.940 224 N CB 0.903 39.427 38.487 0.062 0.000 1.122 224 N HN 0.916 nan 8.380 nan 0.000 0.509 225 D N 1.549 121.968 120.400 0.032 0.000 3.059 225 D HA -0.133 4.511 4.640 0.006 0.000 0.208 225 D C 0.767 177.081 176.300 0.024 0.000 1.079 225 D CA 1.666 55.681 54.000 0.025 0.000 0.986 225 D CB -1.162 39.651 40.800 0.022 0.000 1.090 225 D HN 0.832 nan 8.370 nan 0.000 0.428 226 G N -0.348 108.469 108.800 0.028 0.000 2.143 226 G HA2 -0.308 3.656 3.960 0.006 0.000 0.249 226 G HA3 -0.308 3.656 3.960 0.006 0.000 0.249 226 G C 0.045 174.963 174.900 0.029 0.000 0.981 226 G CA 0.819 45.934 45.100 0.025 0.000 0.665 226 G HN 0.829 nan 8.290 nan 0.000 0.528 227 E N 0.869 121.090 120.200 0.036 0.000 2.369 227 E HA 0.494 4.848 4.350 0.006 0.000 0.255 227 E C -0.402 176.228 176.600 0.050 0.000 1.172 227 E CA 0.333 56.756 56.400 0.037 0.000 0.932 227 E CB 0.489 30.209 29.700 0.034 0.000 1.040 227 E HN 0.176 nan 8.360 nan 0.000 0.454 228 T N 3.196 117.778 114.554 0.046 0.000 2.756 228 T HA 0.379 4.733 4.350 0.006 0.000 0.290 228 T C -2.330 172.410 174.700 0.066 0.000 0.985 228 T CA -1.261 60.873 62.100 0.058 0.000 0.955 228 T CB 1.019 69.913 68.868 0.043 0.000 0.930 228 T HN 0.345 nan 8.240 nan 0.000 0.451 229 P HA 0.171 nan 4.420 nan 0.000 0.265 229 P C -0.300 177.029 177.300 0.049 0.000 1.193 229 P CA -0.148 63.014 63.100 0.103 0.000 0.765 229 P CB 0.598 32.465 31.700 0.280 0.000 0.823 230 E N 1.715 121.915 120.200 -0.001 0.000 2.187 230 E HA 0.444 4.798 4.350 0.006 0.000 0.268 230 E C 0.349 176.919 176.600 -0.051 0.000 0.896 230 E CA -0.737 55.654 56.400 -0.015 0.000 0.766 230 E CB 0.634 30.327 29.700 -0.011 0.000 1.142 230 E HN 0.654 nan 8.360 nan 0.000 0.408 231 G N 4.553 113.321 108.800 -0.054 0.000 2.221 231 G HA2 -0.237 3.727 3.960 0.006 0.000 0.265 231 G HA3 -0.237 3.727 3.960 0.006 0.000 0.265 231 G C -0.072 174.744 174.900 -0.140 0.000 1.041 231 G CA 0.493 45.544 45.100 -0.082 0.000 0.807 231 G HN 0.515 nan 8.290 nan 0.000 0.502 232 I N 0.918 121.388 120.570 -0.168 0.000 2.437 232 I HA 0.589 4.763 4.170 0.006 0.000 0.279 232 I C 0.706 176.577 176.117 -0.411 0.000 1.028 232 I CA -0.299 60.818 61.300 -0.306 0.000 1.142 232 I CB 1.470 39.279 38.000 -0.317 0.000 1.266 232 I HN 0.218 nan 8.210 nan 0.000 0.461 233 G N 4.886 113.357 108.800 -0.548 0.000 2.574 233 G HA2 0.794 4.758 3.960 0.006 0.000 0.299 233 G HA3 0.794 4.758 3.960 0.006 0.000 0.299 233 G C -1.467 172.986 174.900 -0.745 0.000 1.298 233 G CA -0.391 44.381 45.100 -0.546 0.000 0.952 233 G HN 0.220 nan 8.290 nan 0.000 0.477 234 F N 0.106 119.951 119.950 -0.175 0.000 2.532 234 F HA 0.779 5.308 4.527 0.004 0.000 0.321 234 F C 0.468 176.185 175.800 -0.139 0.000 1.089 234 F CA -0.851 56.988 58.000 -0.269 0.000 0.926 234 F CB 2.739 41.251 39.000 -0.813 0.000 1.168 234 F HN 0.667 nan 8.300 nan 0.000 0.459 235 A N 2.953 125.941 122.820 0.279 0.000 2.414 235 A HA 0.744 5.068 4.320 0.006 0.000 0.306 235 A C -0.915 176.965 177.584 0.493 0.000 1.054 235 A CA -0.731 51.495 52.037 0.315 0.000 0.724 235 A CB 0.934 20.040 19.000 0.177 0.000 1.267 235 A HN 0.611 nan 8.150 nan 0.000 0.418 236 I N 2.678 123.487 120.570 0.400 0.000 2.598 236 I HA 0.133 4.307 4.170 0.006 0.000 0.284 236 I C -2.125 174.069 176.117 0.128 0.000 1.140 236 I CA -1.508 59.905 61.300 0.187 0.000 1.420 236 I CB 0.253 38.311 38.000 0.097 0.000 1.387 236 I HN 0.320 nan 8.210 nan 0.000 0.553 237 P HA -0.016 nan 4.420 nan 0.000 0.266 237 P C 0.768 178.074 177.300 0.011 0.000 1.195 237 P CA -0.060 63.064 63.100 0.040 0.000 0.768 237 P CB 0.282 31.944 31.700 -0.063 0.000 0.838 238 F N 2.201 122.150 119.950 -0.001 0.000 2.134 238 F HA -0.243 4.287 4.527 0.006 0.000 0.299 238 F C 1.747 177.536 175.800 -0.019 0.000 1.097 238 F CA 1.230 59.224 58.000 -0.008 0.000 1.264 238 F CB -1.528 37.466 39.000 -0.011 0.000 1.001 238 F HN 0.173 nan 8.300 nan 0.000 0.479 239 Q N 0.940 120.129 119.800 -1.018 0.000 2.112 239 Q HA -0.171 4.173 4.340 0.006 0.000 0.206 239 Q C 2.170 177.996 176.000 -0.291 0.000 0.987 239 Q CA 2.107 57.498 55.803 -0.687 0.000 0.858 239 Q CB -0.752 27.567 28.738 -0.698 0.000 0.905 239 Q HN 0.569 nan 8.270 nan 0.000 0.420 240 L N 0.290 121.372 121.223 -0.234 0.000 2.056 240 L HA -0.013 4.331 4.340 0.006 0.000 0.207 240 L C 2.044 178.857 176.870 -0.095 0.000 1.078 240 L CA 2.054 56.806 54.840 -0.146 0.000 0.749 240 L CB -1.096 40.877 42.059 -0.143 0.000 0.901 240 L HN 0.169 nan 8.230 nan 0.000 0.433 241 A N -1.280 121.505 122.820 -0.059 0.000 1.883 241 A HA -0.239 4.085 4.320 0.006 0.000 0.217 241 A C 2.284 179.860 177.584 -0.013 0.000 1.186 241 A CA 2.481 54.511 52.037 -0.012 0.000 0.624 241 A CB -1.326 17.700 19.000 0.044 0.000 0.822 241 A HN 0.515 nan 8.150 nan 0.000 0.444 242 T N 0.108 114.658 114.554 -0.007 0.000 2.652 242 T HA -0.164 4.190 4.350 0.006 0.000 0.267 242 T C 1.928 176.604 174.700 -0.040 0.000 1.039 242 T CA 1.786 63.882 62.100 -0.006 0.000 1.153 242 T CB -0.265 68.614 68.868 0.018 0.000 0.863 242 T HN 0.567 nan 8.240 nan 0.000 0.428 243 K N 0.608 120.973 120.400 -0.059 0.000 2.063 243 K HA -0.063 4.260 4.320 0.006 0.000 0.208 243 K C 2.203 178.766 176.600 -0.061 0.000 1.048 243 K CA 1.103 57.352 56.287 -0.063 0.000 0.928 243 K CB -0.318 32.139 32.500 -0.072 0.000 0.713 243 K HN 0.287 nan 8.250 nan 0.000 0.442 244 I N 1.421 121.954 120.570 -0.061 0.000 2.315 244 I HA -0.228 3.946 4.170 0.006 0.000 0.248 244 I C 2.495 178.577 176.117 -0.059 0.000 1.117 244 I CA 1.211 62.476 61.300 -0.058 0.000 1.404 244 I CB -0.793 37.173 38.000 -0.056 0.000 1.071 244 I HN 0.305 nan 8.210 nan 0.000 0.419 245 M N 0.709 120.275 119.600 -0.057 0.000 2.086 245 M HA -0.246 4.238 4.480 0.006 0.000 0.261 245 M C 1.734 177.964 176.300 -0.117 0.000 1.067 245 M CA 1.982 57.237 55.300 -0.074 0.000 1.116 245 M CB -0.263 32.303 32.600 -0.058 0.000 1.348 245 M HN 0.086 nan 8.290 nan 0.000 0.407 246 D N 0.760 121.098 120.400 -0.104 0.000 2.123 246 D HA -0.163 4.481 4.640 0.006 0.000 0.196 246 D C 1.893 178.130 176.300 -0.104 0.000 0.992 246 D CA 1.401 55.332 54.000 -0.115 0.000 0.833 246 D CB -0.243 40.509 40.800 -0.081 0.000 0.954 246 D HN 0.463 nan 8.370 nan 0.000 0.455 247 K N -0.052 120.300 120.400 -0.080 0.000 2.155 247 K HA 0.020 4.344 4.320 0.006 0.000 0.203 247 K C 2.238 178.799 176.600 -0.065 0.000 1.052 247 K CA 0.390 56.639 56.287 -0.064 0.000 0.948 247 K CB 0.029 32.498 32.500 -0.052 0.000 0.728 247 K HN 0.162 nan 8.250 nan 0.000 0.448 248 L N 0.676 121.855 121.223 -0.073 0.000 2.179 248 L HA -0.077 4.267 4.340 0.006 0.000 0.208 248 L C 2.202 179.026 176.870 -0.078 0.000 1.096 248 L CA 0.757 55.561 54.840 -0.061 0.000 0.779 248 L CB -0.209 41.822 42.059 -0.048 0.000 0.922 248 L HN 0.140 nan 8.230 nan 0.000 0.443 249 I N -0.454 120.025 120.570 -0.152 0.000 2.353 249 I HA -0.253 3.921 4.170 0.006 0.000 0.248 249 I C 2.791 178.835 176.117 -0.122 0.000 1.119 249 I CA 1.055 62.218 61.300 -0.228 0.000 1.417 249 I CB -0.227 37.470 38.000 -0.505 0.000 1.078 249 I HN 0.237 nan 8.210 nan 0.000 0.421 250 R N 0.757 121.197 120.500 -0.099 0.000 2.073 250 R HA -0.069 4.275 4.340 0.006 0.000 0.229 250 R C -0.229 176.051 176.300 -0.033 0.000 1.120 250 R CA 1.188 57.253 56.100 -0.058 0.000 0.967 250 R CB 0.225 30.493 30.300 -0.054 0.000 0.862 250 R HN 0.258 nan 8.270 nan 0.000 0.436 251 D N -2.239 118.141 120.400 -0.032 0.000 2.490 251 D HA 0.191 4.835 4.640 0.006 0.000 0.232 251 D C 0.311 176.602 176.300 -0.015 0.000 1.053 251 D CA -0.368 53.621 54.000 -0.018 0.000 0.914 251 D CB 1.408 42.198 40.800 -0.016 0.000 1.431 251 D HN 0.184 nan 8.370 nan 0.000 0.483 252 G N 0.209 109.006 108.800 -0.006 0.000 2.498 252 G HA2 -0.143 3.821 3.960 0.006 0.000 0.219 252 G HA3 -0.143 3.821 3.960 0.006 0.000 0.219 252 G C 0.636 175.531 174.900 -0.008 0.000 1.119 252 G CA 0.787 45.886 45.100 -0.001 0.000 0.766 252 G HN 0.511 nan 8.290 nan 0.000 0.552 253 R N -1.930 118.561 120.500 -0.014 0.000 2.831 253 R HA 0.622 4.966 4.340 0.006 0.000 0.266 253 R C -1.750 174.534 176.300 -0.027 0.000 1.051 253 R CA -0.858 55.229 56.100 -0.021 0.000 0.943 253 R CB 1.178 31.468 30.300 -0.017 0.000 1.228 253 R HN -0.148 nan 8.270 nan 0.000 0.467 254 V N 2.086 121.978 119.914 -0.036 0.000 2.465 254 V HA 0.341 4.465 4.120 0.006 0.000 0.279 254 V C 0.198 176.276 176.094 -0.027 0.000 1.045 254 V CA -0.449 61.828 62.300 -0.039 0.000 0.938 254 V CB 1.154 32.943 31.823 -0.057 0.000 0.986 254 V HN 0.499 nan 8.190 nan 0.000 0.467 255 I N 6.171 126.734 120.570 -0.011 0.000 2.339 255 I HA 0.536 4.709 4.170 0.006 0.000 0.290 255 I C 0.136 176.272 176.117 0.032 0.000 0.994 255 I CA -0.391 60.918 61.300 0.014 0.000 1.191 255 I CB 1.090 39.098 38.000 0.014 0.000 1.343 255 I HN 0.521 nan 8.210 nan 0.000 0.458 256 R N 3.798 124.344 120.500 0.077 0.000 2.686 256 R HA 0.529 4.873 4.340 0.006 0.000 0.286 256 R C -0.090 176.312 176.300 0.171 0.000 0.969 256 R CA -0.890 55.282 56.100 0.119 0.000 0.898 256 R CB 2.135 32.525 30.300 0.149 0.000 1.183 256 R HN 0.747 nan 8.270 nan 0.000 0.456 257 G N 1.453 110.331 108.800 0.131 0.000 2.406 257 G HA2 0.138 4.102 3.960 0.006 0.000 0.251 257 G HA3 0.138 4.102 3.960 0.006 0.000 0.251 257 G C -1.226 173.772 174.900 0.165 0.000 1.271 257 G CA 0.144 45.315 45.100 0.119 0.000 0.859 257 G HN 0.603 nan 8.290 nan 0.000 0.540 258 Y N 3.672 123.952 120.300 -0.034 0.000 2.332 258 Y HA 0.444 4.998 4.550 0.006 0.000 0.326 258 Y C 0.823 176.641 175.900 -0.137 0.000 0.978 258 Y CA -1.217 56.790 58.100 -0.155 0.000 1.205 258 Y CB 1.039 39.298 38.460 -0.336 0.000 1.131 258 Y HN 0.397 nan 8.280 nan 0.000 0.462 259 I N 4.160 124.392 120.570 -0.564 0.000 2.179 259 I HA -0.134 4.040 4.170 0.006 0.000 0.242 259 I C 1.806 177.376 176.117 -0.913 0.000 1.088 259 I CA 2.266 63.237 61.300 -0.548 0.000 1.357 259 I CB -0.244 37.566 38.000 -0.316 0.000 1.051 259 I HN 1.082 nan 8.210 nan 0.000 0.409 260 G N 0.586 108.512 108.800 -1.456 0.000 2.184 260 G HA2 -0.187 3.777 3.960 0.006 0.000 0.206 260 G HA3 -0.187 3.777 3.960 0.006 0.000 0.206 260 G C 0.212 174.898 174.900 -0.356 0.000 0.995 260 G CA -0.400 43.998 45.100 -1.169 0.000 0.651 260 G HN 0.264 nan 8.290 nan 0.000 0.511 261 I N 1.548 121.940 120.570 -0.296 0.000 2.406 261 I HA 0.584 4.758 4.170 0.006 0.000 0.290 261 I C 0.591 176.660 176.117 -0.081 0.000 0.999 261 I CA -0.691 60.527 61.300 -0.136 0.000 1.124 261 I CB 1.982 39.909 38.000 -0.121 0.000 1.289 261 I HN 0.125 nan 8.210 nan 0.000 0.441 262 G N 3.906 112.687 108.800 -0.032 0.000 2.368 262 G HA2 0.693 4.657 3.960 0.006 0.000 0.320 262 G HA3 0.693 4.657 3.960 0.006 0.000 0.320 262 G C -0.470 174.425 174.900 -0.009 0.000 1.158 262 G CA -0.474 44.622 45.100 -0.007 0.000 0.912 262 G HN 0.785 nan 8.290 nan 0.000 0.456 263 G N -0.626 108.169 108.800 -0.008 0.000 2.672 263 G HA2 0.828 4.792 3.960 0.006 0.000 0.292 263 G HA3 0.828 4.792 3.960 0.006 0.000 0.292 263 G C -0.839 174.059 174.900 -0.003 0.000 1.375 263 G CA -0.573 44.522 45.100 -0.008 0.000 0.890 263 G HN 0.988 nan 8.290 nan 0.000 0.476 264 R N 0.788 121.287 120.500 -0.002 0.000 2.445 264 R HA 0.714 5.058 4.340 0.006 0.000 0.308 264 R C 0.502 176.801 176.300 -0.002 0.000 0.961 264 R CA -0.416 55.684 56.100 -0.000 0.000 0.862 264 R CB -0.079 30.222 30.300 0.002 0.000 1.144 264 R HN 0.863 nan 8.270 nan 0.000 0.447 281 G N 0.236 109.033 108.800 -0.006 0.000 2.340 281 G HA2 0.555 4.519 3.960 0.006 0.000 0.299 281 G HA3 0.555 4.519 3.960 0.006 0.000 0.299 281 G C -1.742 173.153 174.900 -0.008 0.000 1.291 281 G CA -0.575 44.520 45.100 -0.008 0.000 0.841 281 G HN 0.556 nan 8.290 nan 0.000 0.500 282 I N 1.342 121.906 120.570 -0.010 0.000 2.468 282 I HA 0.402 4.575 4.170 0.006 0.000 0.284 282 I C 0.545 176.655 176.117 -0.013 0.000 1.038 282 I CA -1.111 60.182 61.300 -0.010 0.000 1.083 282 I CB 1.776 39.769 38.000 -0.012 0.000 1.223 282 I HN 0.555 nan 8.210 nan 0.000 0.443 283 V N 4.466 124.373 119.914 -0.011 0.000 3.264 283 V HA 0.507 4.631 4.120 0.006 0.000 0.304 283 V C 0.055 176.140 176.094 -0.015 0.000 1.086 283 V CA -0.459 61.834 62.300 -0.012 0.000 1.090 283 V CB 1.619 33.437 31.823 -0.009 0.000 1.112 283 V HN 0.396 nan 8.190 nan 0.000 0.472 284 V N 2.873 122.777 119.914 -0.017 0.000 2.370 284 V HA 0.405 4.529 4.120 0.006 0.000 0.283 284 V C 0.370 176.455 176.094 -0.015 0.000 1.023 284 V CA -0.391 61.897 62.300 -0.020 0.000 0.857 284 V CB 0.916 32.724 31.823 -0.026 0.000 0.985 284 V HN 0.963 nan 8.190 nan 0.000 0.443 285 N N 3.040 121.733 118.700 -0.012 0.000 2.356 285 N HA 0.104 4.847 4.740 0.006 0.000 0.178 285 N C 0.318 175.824 175.510 -0.007 0.000 1.075 285 N CA 0.273 53.319 53.050 -0.007 0.000 0.889 285 N CB 0.687 39.172 38.487 -0.003 0.000 0.999 285 N HN 0.836 nan 8.380 nan 0.000 0.464 286 E N -0.061 120.133 120.200 -0.011 0.000 2.388 286 E HA 0.248 4.602 4.350 0.006 0.000 0.289 286 E C -1.852 174.737 176.600 -0.018 0.000 0.944 286 E CA -0.331 56.064 56.400 -0.009 0.000 0.792 286 E CB 1.681 31.381 29.700 -0.001 0.000 1.239 286 E HN -0.292 nan 8.360 nan 0.000 0.412 287 V N 2.934 122.836 119.914 -0.019 0.000 2.398 287 V HA 0.288 4.411 4.120 0.006 0.000 0.286 287 V C 0.309 176.394 176.094 -0.014 0.000 1.026 287 V CA -0.575 61.708 62.300 -0.029 0.000 0.868 287 V CB 1.530 33.334 31.823 -0.031 0.000 0.982 287 V HN 0.701 nan 8.190 nan 0.000 0.443 288 S N 6.748 122.443 115.700 -0.009 0.000 2.537 288 S HA 0.211 4.685 4.470 0.006 0.000 0.286 288 S C -2.255 172.355 174.600 0.016 0.000 1.299 288 S CA -0.732 57.481 58.200 0.022 0.000 1.067 288 S CB 0.516 63.760 63.200 0.074 0.000 0.864 288 S HN 0.583 nan 8.310 nan 0.000 0.494 289 P HA 0.123 nan 4.420 nan 0.000 0.264 289 P C 0.074 177.384 177.300 0.017 0.000 1.193 289 P CA 0.528 63.635 63.100 0.012 0.000 0.763 289 P CB 0.252 31.959 31.700 0.011 0.000 0.810 290 D N 1.350 121.757 120.400 0.011 0.000 2.983 290 D HA -0.142 4.502 4.640 0.006 0.000 0.225 290 D C 0.297 176.611 176.300 0.023 0.000 1.174 290 D CA 1.449 55.457 54.000 0.013 0.000 0.831 290 D CB -1.179 39.629 40.800 0.014 0.000 1.104 290 D HN 0.515 nan 8.370 nan 0.000 0.421 291 G N -0.304 108.509 108.800 0.021 0.000 2.476 291 G HA2 0.432 4.396 3.960 0.006 0.000 0.269 291 G HA3 0.432 4.396 3.960 0.006 0.000 0.269 291 G C -1.253 173.645 174.900 -0.003 0.000 1.195 291 G CA -0.664 44.454 45.100 0.030 0.000 0.843 291 G HN -0.001 nan 8.290 nan 0.000 0.545 292 P HA -0.234 nan 4.420 nan 0.000 0.217 292 P C 2.069 179.329 177.300 -0.067 0.000 1.151 292 P CA 2.103 65.183 63.100 -0.033 0.000 0.849 292 P CB 0.168 31.833 31.700 -0.058 0.000 0.787 293 A N 0.629 123.386 122.820 -0.106 0.000 1.848 293 A HA -0.242 4.082 4.320 0.006 0.000 0.217 293 A C 2.456 180.005 177.584 -0.058 0.000 1.220 293 A CA 3.016 54.992 52.037 -0.102 0.000 0.645 293 A CB -1.783 17.139 19.000 -0.129 0.000 0.842 293 A HN 0.223 nan 8.150 nan 0.000 0.451 294 A N -0.310 122.486 122.820 -0.040 0.000 1.986 294 A HA -0.249 4.075 4.320 0.006 0.000 0.220 294 A C 1.803 179.374 177.584 -0.021 0.000 1.171 294 A CA 2.257 54.279 52.037 -0.024 0.000 0.640 294 A CB -0.841 18.151 19.000 -0.013 0.000 0.811 294 A HN 0.647 nan 8.150 nan 0.000 0.451 295 N N 0.324 119.011 118.700 -0.021 0.000 2.270 295 N HA 0.030 4.774 4.740 0.006 0.000 0.181 295 N C 1.573 177.070 175.510 -0.022 0.000 1.016 295 N CA 1.320 54.360 53.050 -0.017 0.000 0.870 295 N CB -0.508 37.972 38.487 -0.012 0.000 0.979 295 N HN 0.464 nan 8.380 nan 0.000 0.431 296 A N 0.235 123.036 122.820 -0.032 0.000 2.168 296 A HA 0.314 4.638 4.320 0.006 0.000 0.215 296 A C 1.506 179.073 177.584 -0.029 0.000 1.152 296 A CA 0.793 52.810 52.037 -0.034 0.000 0.716 296 A CB -0.765 18.207 19.000 -0.047 0.000 0.794 296 A HN 0.306 nan 8.150 nan 0.000 0.465 297 G N -0.112 108.672 108.800 -0.027 0.000 2.273 297 G HA2 -0.240 3.724 3.960 0.006 0.000 0.280 297 G HA3 -0.240 3.724 3.960 0.006 0.000 0.280 297 G C -0.009 174.876 174.900 -0.026 0.000 1.047 297 G CA 0.303 45.390 45.100 -0.023 0.000 0.869 297 G HN 0.872 nan 8.290 nan 0.000 0.502 298 I N -1.529 119.020 120.570 -0.034 0.000 2.892 298 I HA 0.433 4.607 4.170 0.006 0.000 0.287 298 I C 0.578 176.678 176.117 -0.029 0.000 1.205 298 I CA -0.110 61.169 61.300 -0.035 0.000 1.409 298 I CB 0.421 38.392 38.000 -0.047 0.000 1.367 298 I HN 0.256 nan 8.210 nan 0.000 0.597 299 Q N 3.467 123.251 119.800 -0.026 0.000 2.307 299 Q HA 0.496 4.840 4.340 0.006 0.000 0.262 299 Q C -0.621 175.366 176.000 -0.021 0.000 0.961 299 Q CA -1.117 54.674 55.803 -0.021 0.000 0.882 299 Q CB 2.247 30.975 28.738 -0.017 0.000 1.264 299 Q HN 0.648 nan 8.270 nan 0.000 0.446 300 V N 4.621 124.523 119.914 -0.019 0.000 2.681 300 V HA -0.196 3.927 4.120 0.006 0.000 0.306 300 V C 0.244 176.328 176.094 -0.015 0.000 1.077 300 V CA 1.399 63.688 62.300 -0.017 0.000 1.224 300 V CB -0.173 31.642 31.823 -0.013 0.000 0.879 300 V HN 1.039 nan 8.190 nan 0.000 0.494 301 N N 1.577 120.267 118.700 -0.016 0.000 2.941 301 N HA -0.152 4.591 4.740 0.006 0.000 0.201 301 N C 0.020 175.522 175.510 -0.014 0.000 0.944 301 N CA 1.265 54.307 53.050 -0.013 0.000 1.027 301 N CB -1.355 37.126 38.487 -0.010 0.000 0.992 301 N HN 1.090 nan 8.380 nan 0.000 0.585 302 D N 2.815 123.205 120.400 -0.016 0.000 2.502 302 D HA 0.138 4.782 4.640 0.006 0.000 0.249 302 D C 0.791 177.081 176.300 -0.016 0.000 1.188 302 D CA -0.195 53.795 54.000 -0.016 0.000 0.890 302 D CB 0.309 41.099 40.800 -0.018 0.000 1.140 302 D HN 0.337 nan 8.370 nan 0.000 0.505 303 L N 2.832 124.047 121.223 -0.014 0.000 2.499 303 L HA 0.228 4.572 4.340 0.006 0.000 0.281 303 L C -0.272 176.589 176.870 -0.016 0.000 1.234 303 L CA 0.115 54.947 54.840 -0.013 0.000 0.839 303 L CB 0.098 42.151 42.059 -0.011 0.000 1.104 303 L HN 0.513 nan 8.230 nan 0.000 0.500 304 I N 5.786 126.346 120.570 -0.016 0.000 2.448 304 I HA 0.164 4.337 4.170 0.006 0.000 0.281 304 I C 0.590 176.698 176.117 -0.015 0.000 1.027 304 I CA -0.548 60.741 61.300 -0.018 0.000 1.111 304 I CB 1.466 39.453 38.000 -0.022 0.000 1.236 304 I HN 0.589 nan 8.210 nan 0.000 0.452 305 I N 2.926 123.488 120.570 -0.014 0.000 2.333 305 I HA -0.036 4.138 4.170 0.006 0.000 0.246 305 I C 1.179 177.289 176.117 -0.012 0.000 1.106 305 I CA 1.327 62.620 61.300 -0.012 0.000 1.411 305 I CB -0.482 37.511 38.000 -0.010 0.000 1.082 305 I HN 0.715 nan 8.210 nan 0.000 0.420 306 S N -0.921 114.770 115.700 -0.014 0.000 2.615 306 S HA 0.701 5.175 4.470 0.006 0.000 0.269 306 S C -1.038 173.552 174.600 -0.016 0.000 1.161 306 S CA -0.671 57.521 58.200 -0.014 0.000 0.817 306 S CB 2.319 65.512 63.200 -0.012 0.000 1.131 306 S HN -0.173 nan 8.310 nan 0.000 0.467 307 V N 1.248 121.153 119.914 -0.016 0.000 3.012 307 V HA 0.537 4.661 4.120 0.006 0.000 0.307 307 V C -1.085 174.999 176.094 -0.016 0.000 1.166 307 V CA -0.237 62.051 62.300 -0.019 0.000 0.974 307 V CB 1.671 33.480 31.823 -0.023 0.000 1.040 307 V HN 1.251 nan 8.190 nan 0.000 0.428 308 D N 4.052 124.442 120.400 -0.017 0.000 2.890 308 D HA -0.210 4.434 4.640 0.006 0.000 0.226 308 D C 0.841 177.134 176.300 -0.012 0.000 1.207 308 D CA 1.446 55.437 54.000 -0.014 0.000 0.764 308 D CB -0.845 39.946 40.800 -0.014 0.000 0.948 308 D HN 1.255 nan 8.370 nan 0.000 0.404 309 N N -1.405 117.288 118.700 -0.011 0.000 2.693 309 N HA -0.302 4.442 4.740 0.006 0.000 0.249 309 N C -0.918 174.586 175.510 -0.009 0.000 1.119 309 N CA 1.617 54.661 53.050 -0.010 0.000 0.717 309 N CB -0.441 38.041 38.487 -0.009 0.000 1.071 309 N HN 0.467 nan 8.380 nan 0.000 0.555 310 K N -1.419 118.974 120.400 -0.010 0.000 2.532 310 K HA 0.559 4.883 4.320 0.006 0.000 0.265 310 K C -2.925 173.668 176.600 -0.010 0.000 0.948 310 K CA -1.788 54.494 56.287 -0.010 0.000 0.842 310 K CB 1.933 34.427 32.500 -0.010 0.000 1.392 310 K HN -0.067 nan 8.250 nan 0.000 0.436 311 P HA 0.327 nan 4.420 nan 0.000 0.276 311 P C -1.097 176.197 177.300 -0.010 0.000 1.252 311 P CA -0.584 62.511 63.100 -0.009 0.000 0.802 311 P CB 0.641 32.337 31.700 -0.008 0.000 1.035 312 A N 1.660 124.474 122.820 -0.010 0.000 3.159 312 A HA 0.380 4.704 4.320 0.006 0.000 0.330 312 A C 0.412 177.991 177.584 -0.009 0.000 1.032 312 A CA -0.217 51.813 52.037 -0.011 0.000 0.841 312 A CB -0.961 18.031 19.000 -0.013 0.000 1.093 312 A HN 0.320 nan 8.150 nan 0.000 0.478 313 I N 0.084 120.649 120.570 -0.008 0.000 2.628 313 I HA 0.066 4.240 4.170 0.006 0.000 0.255 313 I C 1.397 177.511 176.117 -0.005 0.000 1.119 313 I CA 1.059 62.355 61.300 -0.006 0.000 1.448 313 I CB 0.170 38.168 38.000 -0.005 0.000 1.133 313 I HN 0.429 nan 8.210 nan 0.000 0.438 314 S N 0.517 116.213 115.700 -0.006 0.000 2.433 314 S HA 0.632 5.106 4.470 0.006 0.000 0.310 314 S C 1.101 175.698 174.600 -0.006 0.000 1.097 314 S CA -0.232 57.965 58.200 -0.005 0.000 1.103 314 S CB 1.262 64.459 63.200 -0.005 0.000 0.992 314 S HN 0.247 nan 8.310 nan 0.000 0.469 315 A N 5.575 128.392 122.820 -0.005 0.000 1.902 315 A HA 0.015 4.339 4.320 0.006 0.000 0.217 315 A C 1.975 179.558 177.584 -0.003 0.000 1.181 315 A CA 1.300 53.334 52.037 -0.004 0.000 0.623 315 A CB -0.809 18.190 19.000 -0.002 0.000 0.818 315 A HN 0.875 nan 8.150 nan 0.000 0.443 316 L N -0.443 120.778 121.223 -0.003 0.000 2.042 316 L HA -0.196 4.147 4.340 0.006 0.000 0.210 316 L C 2.626 179.491 176.870 -0.008 0.000 1.076 316 L CA 1.430 56.267 54.840 -0.005 0.000 0.749 316 L CB -0.830 41.223 42.059 -0.009 0.000 0.893 316 L HN 0.402 nan 8.230 nan 0.000 0.432 317 E N -0.120 120.075 120.200 -0.009 0.000 2.077 317 E HA -0.158 4.196 4.350 0.006 0.000 0.193 317 E C 2.164 178.759 176.600 -0.008 0.000 0.989 317 E CA 1.766 58.160 56.400 -0.010 0.000 0.800 317 E CB -0.532 29.162 29.700 -0.010 0.000 0.746 317 E HN 0.482 nan 8.360 nan 0.000 0.452 318 T N 2.397 116.946 114.554 -0.007 0.000 2.737 318 T HA -0.157 4.197 4.350 0.006 0.000 0.265 318 T C 2.103 176.800 174.700 -0.004 0.000 1.038 318 T CA 1.882 63.977 62.100 -0.008 0.000 1.144 318 T CB -0.289 68.572 68.868 -0.011 0.000 0.866 318 T HN 0.355 nan 8.240 nan 0.000 0.434 319 M N 1.314 120.915 119.600 0.003 0.000 2.159 319 M HA 0.122 4.606 4.480 0.006 0.000 0.263 319 M C 2.512 178.826 176.300 0.023 0.000 1.063 319 M CA 1.788 57.099 55.300 0.018 0.000 1.110 319 M CB -0.572 32.047 32.600 0.032 0.000 1.374 319 M HN 0.149 nan 8.290 nan 0.000 0.411 320 A N 0.617 123.442 122.820 0.008 0.000 1.902 320 A HA -0.237 4.087 4.320 0.006 0.000 0.217 320 A C 2.266 179.852 177.584 0.002 0.000 1.181 320 A CA 2.058 54.095 52.037 0.000 0.000 0.623 320 A CB -1.052 17.940 19.000 -0.014 0.000 0.818 320 A HN 0.781 nan 8.150 nan 0.000 0.443 321 Q N -0.112 119.687 119.800 -0.001 0.000 2.084 321 Q HA -0.143 4.201 4.340 0.006 0.000 0.202 321 Q C 1.952 177.954 176.000 0.003 0.000 0.978 321 Q CA 2.118 57.919 55.803 -0.003 0.000 0.844 321 Q CB -0.241 28.493 28.738 -0.007 0.000 0.898 321 Q HN 0.428 nan 8.270 nan 0.000 0.426 322 V N 1.169 121.088 119.914 0.007 0.000 2.407 322 V HA -0.273 3.851 4.120 0.006 0.000 0.248 322 V C 2.430 178.547 176.094 0.038 0.000 1.055 322 V CA 1.768 64.075 62.300 0.011 0.000 1.049 322 V CB -1.187 30.638 31.823 0.003 0.000 0.662 322 V HN 0.505 nan 8.190 nan 0.000 0.455 323 A N -0.047 122.806 122.820 0.054 0.000 1.902 323 A HA -0.181 4.143 4.320 0.006 0.000 0.217 323 A C 2.196 179.806 177.584 0.043 0.000 1.181 323 A CA 1.582 53.663 52.037 0.073 0.000 0.623 323 A CB -0.388 18.649 19.000 0.062 0.000 0.818 323 A HN 0.547 nan 8.150 nan 0.000 0.443 324 E N 0.389 120.601 120.200 0.020 0.000 2.077 324 E HA -0.096 4.258 4.350 0.006 0.000 0.193 324 E C 0.725 177.331 176.600 0.011 0.000 0.989 324 E CA 0.363 56.768 56.400 0.008 0.000 0.800 324 E CB -0.634 29.065 29.700 -0.002 0.000 0.746 324 E HN 0.692 nan 8.360 nan 0.000 0.452 325 I N 2.377 122.955 120.570 0.013 0.000 2.710 325 I HA -0.061 4.113 4.170 0.006 0.000 0.286 325 I C 0.955 177.083 176.117 0.018 0.000 1.181 325 I CA -0.293 61.014 61.300 0.010 0.000 1.430 325 I CB 0.146 38.149 38.000 0.005 0.000 1.367 325 I HN -0.159 nan 8.210 nan 0.000 0.577 326 R N 8.003 128.510 120.500 0.013 0.000 2.570 326 R HA 0.192 4.536 4.340 0.006 0.000 0.277 326 R C -2.491 173.822 176.300 0.021 0.000 1.039 326 R CA -1.014 55.096 56.100 0.016 0.000 1.065 326 R CB 0.186 30.492 30.300 0.009 0.000 0.964 326 R HN 0.222 nan 8.270 nan 0.000 0.428 327 P HA 0.139 nan 4.420 nan 0.000 0.268 327 P C 0.131 177.445 177.300 0.023 0.000 1.205 327 P CA 0.816 63.938 63.100 0.036 0.000 0.771 327 P CB 0.940 32.667 31.700 0.044 0.000 0.858 328 G N 1.159 109.971 108.800 0.021 0.000 2.213 328 G HA2 -0.219 3.745 3.960 0.006 0.000 0.236 328 G HA3 -0.219 3.745 3.960 0.006 0.000 0.236 328 G C 0.394 175.296 174.900 0.005 0.000 0.991 328 G CA -0.080 45.027 45.100 0.012 0.000 0.629 328 G HN 0.580 nan 8.290 nan 0.000 0.517 329 S N -0.258 115.444 115.700 0.003 0.000 2.580 329 S HA 0.583 5.057 4.470 0.006 0.000 0.274 329 S C 0.360 174.955 174.600 -0.008 0.000 1.329 329 S CA -0.079 58.120 58.200 -0.002 0.000 1.036 329 S CB 2.065 65.264 63.200 -0.001 0.000 0.919 329 S HN 0.827 nan 8.310 nan 0.000 0.515 330 V N 4.242 124.150 119.914 -0.010 0.000 2.417 330 V HA 0.608 4.731 4.120 0.006 0.000 0.291 330 V C 0.013 176.098 176.094 -0.016 0.000 1.024 330 V CA -0.681 61.611 62.300 -0.015 0.000 0.861 330 V CB 0.775 32.590 31.823 -0.013 0.000 0.985 330 V HN 0.822 nan 8.190 nan 0.000 0.436 331 I N 2.453 123.011 120.570 -0.020 0.000 2.934 331 I HA 0.809 4.982 4.170 0.006 0.000 0.306 331 I C -2.752 173.352 176.117 -0.021 0.000 1.110 331 I CA -2.643 58.646 61.300 -0.019 0.000 1.019 331 I CB 2.782 40.770 38.000 -0.020 0.000 1.227 331 I HN 0.387 nan 8.210 nan 0.000 0.434 332 P HA 0.317 nan 4.420 nan 0.000 0.279 332 P C -0.943 176.344 177.300 -0.021 0.000 1.239 332 P CA -0.199 62.890 63.100 -0.019 0.000 0.789 332 P CB 1.760 33.451 31.700 -0.015 0.000 0.933 333 V N 2.848 122.748 119.914 -0.023 0.000 2.841 333 V HA 0.307 4.431 4.120 0.006 0.000 0.310 333 V C -0.013 176.068 176.094 -0.021 0.000 1.090 333 V CA -0.837 61.448 62.300 -0.025 0.000 0.930 333 V CB 2.534 34.337 31.823 -0.032 0.000 1.014 333 V HN 0.255 nan 8.190 nan 0.000 0.425 334 V N 4.558 124.460 119.914 -0.020 0.000 2.398 334 V HA 0.598 4.722 4.120 0.006 0.000 0.286 334 V C 0.006 176.089 176.094 -0.018 0.000 1.026 334 V CA -0.292 61.998 62.300 -0.017 0.000 0.868 334 V CB 1.682 33.497 31.823 -0.014 0.000 0.982 334 V HN 0.638 nan 8.190 nan 0.000 0.443 344 L N 2.740 123.951 121.223 -0.020 0.000 2.313 344 L HA 0.585 4.928 4.340 0.006 0.000 0.283 344 L C 0.312 177.168 176.870 -0.024 0.000 1.013 344 L CA -1.146 53.681 54.840 -0.021 0.000 0.816 344 L CB 1.714 43.759 42.059 -0.024 0.000 1.236 344 L HN 0.509 nan 8.230 nan 0.000 0.419 345 Q N 2.597 122.384 119.800 -0.022 0.000 2.327 345 Q HA 0.443 4.787 4.340 0.006 0.000 0.254 345 Q C -0.585 175.398 176.000 -0.027 0.000 0.952 345 Q CA -0.081 55.709 55.803 -0.023 0.000 0.884 345 Q CB 2.810 31.538 28.738 -0.018 0.000 1.224 345 Q HN 0.470 nan 8.270 nan 0.000 0.422 346 V N 1.760 121.655 119.914 -0.031 0.000 2.932 346 V HA 0.371 4.494 4.120 0.006 0.000 0.307 346 V C -1.123 174.950 176.094 -0.035 0.000 1.147 346 V CA -0.432 61.845 62.300 -0.038 0.000 0.951 346 V CB 2.700 34.490 31.823 -0.055 0.000 1.031 346 V HN 0.812 nan 8.190 nan 0.000 0.426 347 T N 7.729 122.264 114.554 -0.031 0.000 2.733 347 T HA 0.522 4.876 4.350 0.006 0.000 0.294 347 T C -0.049 174.635 174.700 -0.026 0.000 0.956 347 T CA -0.248 61.838 62.100 -0.022 0.000 0.987 347 T CB 0.457 69.318 68.868 -0.011 0.000 0.920 347 T HN 0.478 nan 8.240 nan 0.000 0.470 348 I N 3.562 124.119 120.570 -0.023 0.000 2.634 348 I HA 0.197 4.371 4.170 0.006 0.000 0.284 348 I C 0.659 176.790 176.117 0.024 0.000 1.124 348 I CA -0.276 61.013 61.300 -0.019 0.000 1.417 348 I CB 0.271 38.263 38.000 -0.013 0.000 1.396 348 I HN 0.479 nan 8.210 nan 0.000 0.571 349 Q N 3.416 123.259 119.800 0.072 0.000 2.297 349 Q HA 0.297 4.641 4.340 0.006 0.000 0.268 349 Q C -0.247 175.845 176.000 0.153 0.000 1.045 349 Q CA -0.826 55.042 55.803 0.108 0.000 0.861 349 Q CB 2.177 30.991 28.738 0.127 0.000 1.344 349 Q HN 0.689 nan 8.270 nan 0.000 0.452 350 E N 0.587 120.849 120.200 0.103 0.000 2.415 350 E HA -0.025 4.329 4.350 0.006 0.000 0.262 350 E C -0.898 175.766 176.600 0.107 0.000 1.038 350 E CA -0.288 56.178 56.400 0.110 0.000 0.921 350 E CB 0.411 30.153 29.700 0.070 0.000 0.950 350 E HN 0.493 nan 8.360 nan 0.000 0.438 351 Y N 3.315 123.625 120.300 0.016 0.000 2.810 351 Y HA 0.016 4.570 4.550 0.006 0.000 0.332 351 Y C -1.750 174.005 175.900 -0.242 0.000 1.243 351 Y CA -1.608 56.419 58.100 -0.123 0.000 1.537 351 Y CB 0.450 38.889 38.460 -0.037 0.000 1.265 351 Y HN 0.522 nan 8.280 nan 0.000 0.572 352 P HA 0.001 nan 4.420 nan 0.000 0.264 352 P C -1.070 176.269 177.300 0.065 0.000 1.183 352 P CA 0.153 63.176 63.100 -0.128 0.000 0.763 352 P CB 0.529 32.037 31.700 -0.321 0.000 0.807 353 A N 3.171 125.994 122.820 0.004 0.000 2.425 353 A HA 0.514 4.838 4.320 0.006 0.000 0.242 353 A C 0.706 178.285 177.584 -0.008 0.000 1.077 353 A CA 0.464 52.498 52.037 -0.005 0.000 0.781 353 A CB -0.294 18.698 19.000 -0.012 0.000 1.020 353 A HN 0.632 nan 8.150 nan 0.000 0.494 354 T N 0.000 114.538 114.554 -0.026 0.000 3.816 354 T HA 0.000 4.354 4.350 0.006 0.000 0.228 354 T CA 0.000 62.087 62.100 -0.023 0.000 1.349 354 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658