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 1dex_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTVYLAGDST MAKNGGGSGT NGWGEYLASY LSATVVNDAV AGRSARSYTR DATA SEQUENCE EGRFENIADV VTAGDYVIVE FGHNDGGSLS TDNGRTDcSG TGAEVcYSVY DATA SEQUENCE DGVNETILTF PAYLENAAKL FTAKGAKVIL SSQTPNNPWE TGTFVNSPTR DATA SEQUENCE FVEYAELAAE VAGVEYVDHW SYVDSIYETL GNATVNSYFP IDHTHTSPAG DATA SEQUENCE AEVVAEAFLK AVVcTGTSLK SVLTTTSFEG TcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.052 0.000 1.109 1 T CA 0.000 62.148 62.100 0.079 0.000 1.349 1 T CB 0.000 68.949 68.868 0.135 0.000 0.612 2 T N 5.876 120.461 114.554 0.051 0.000 2.863 2 T HA 0.800 nan 4.350 nan 0.000 0.285 2 T C -1.909 172.767 174.700 -0.040 0.000 1.009 2 T CA -0.824 61.224 62.100 -0.087 0.000 0.989 2 T CB 2.608 71.341 68.868 -0.225 0.000 1.004 2 T HN 0.090 8.663 8.240 0.097 -0.275 0.455 3 V N 4.604 124.424 119.914 -0.158 0.000 2.378 3 V HA 0.634 nan 4.120 nan 0.000 0.288 3 V C -1.361 174.602 176.094 -0.217 0.000 1.016 3 V CA -1.054 61.220 62.300 -0.045 0.000 0.840 3 V CB 1.372 33.169 31.823 -0.044 0.000 0.994 3 V HN 0.920 8.964 8.190 -0.244 0.000 0.431 4 Y N 6.676 126.965 120.300 -0.018 0.000 2.323 4 Y HA 0.625 nan 4.550 nan 0.000 0.331 4 Y C -1.038 174.809 175.900 -0.088 0.000 1.092 4 Y CA -1.246 56.816 58.100 -0.063 0.000 1.150 4 Y CB 2.013 40.418 38.460 -0.091 0.000 1.200 4 Y HN 0.883 9.215 8.280 0.269 0.108 0.472 5 L N 2.216 123.447 121.223 0.013 0.000 2.313 5 L HA 0.749 nan 4.340 nan 0.000 0.283 5 L C -1.688 175.137 176.870 -0.076 0.000 1.013 5 L CA -1.130 53.639 54.840 -0.119 0.000 0.816 5 L CB 1.653 43.535 42.059 -0.296 0.000 1.236 5 L HN 0.533 8.776 8.230 0.021 0.000 0.419 6 A N 2.749 125.497 122.820 -0.120 0.000 2.319 6 A HA 0.540 nan 4.320 nan 0.000 0.310 6 A C -2.028 175.174 177.584 -0.637 0.000 1.152 6 A CA -1.471 50.429 52.037 -0.228 0.000 0.783 6 A CB 2.225 21.243 19.000 0.031 0.000 1.184 6 A HN 0.719 8.796 8.150 -0.121 0.000 0.474 7 G N 1.674 109.990 108.800 -0.807 0.000 2.494 7 G HA2 0.425 nan 3.960 nan 0.000 0.308 7 G HA3 0.425 nan 3.960 nan 0.000 0.308 7 G C -2.461 172.121 174.900 -0.529 0.000 1.263 7 G CA 0.312 44.758 45.100 -1.090 0.000 0.840 7 G HN -0.207 7.769 8.290 -0.523 0.000 0.479 8 D N -2.153 118.077 120.400 -0.283 0.000 2.607 8 D HA 0.439 nan 4.640 nan 0.000 0.253 8 D C 1.338 177.643 176.300 0.010 0.000 1.171 8 D CA -1.585 52.413 54.000 -0.002 0.000 1.084 8 D CB 2.054 42.932 40.800 0.130 0.000 1.203 8 D HN -0.172 8.015 8.370 -0.305 0.000 0.629 9 S N -2.565 113.185 115.700 0.084 0.000 2.442 9 S HA -0.269 nan 4.470 nan 0.000 0.236 9 S C 1.194 175.877 174.600 0.139 0.000 1.007 9 S CA 2.892 61.161 58.200 0.114 0.000 0.965 9 S CB -0.159 63.167 63.200 0.210 0.000 0.773 9 S HN 0.286 8.668 8.310 0.120 0.000 0.504 10 T N -4.828 109.783 114.554 0.095 0.000 3.085 10 T HA 0.044 nan 4.350 nan 0.000 0.263 10 T C 1.116 175.921 174.700 0.175 0.000 1.127 10 T CA 1.980 64.162 62.100 0.135 0.000 1.103 10 T CB 0.526 69.445 68.868 0.084 0.000 0.921 10 T HN -0.109 8.448 8.240 0.060 -0.281 0.510 11 M N 0.969 120.546 119.600 -0.039 0.000 2.470 11 M HA 0.178 nan 4.480 nan 0.000 0.262 11 M C -0.825 175.297 176.300 -0.297 0.000 1.211 11 M CA 0.478 55.548 55.300 -0.383 0.000 1.125 11 M CB 1.732 33.976 32.600 -0.594 0.000 1.480 11 M HN -0.280 7.809 8.290 -0.037 0.179 0.541 12 A N 0.106 122.836 122.820 -0.152 0.000 2.425 12 A HA -0.036 nan 4.320 nan 0.000 0.242 12 A C -1.617 175.917 177.584 -0.083 0.000 1.077 12 A CA -0.035 51.935 52.037 -0.113 0.000 0.781 12 A CB 0.442 19.411 19.000 -0.051 0.000 1.020 12 A HN -0.100 7.994 8.150 -0.094 0.000 0.494 13 K N 1.519 121.864 120.400 -0.092 0.000 2.451 13 K HA -0.283 nan 4.320 nan 0.000 0.280 13 K C 0.039 176.611 176.600 -0.047 0.000 1.020 13 K CA 1.187 57.425 56.287 -0.081 0.000 1.008 13 K CB -0.252 32.195 32.500 -0.088 0.000 0.917 13 K HN 0.400 8.590 8.250 -0.100 0.000 0.478 14 N N 3.498 122.180 118.700 -0.031 0.000 2.965 14 N HA -0.321 nan 4.740 nan 0.000 0.232 14 N C 0.373 175.873 175.510 -0.016 0.000 0.913 14 N CA 1.500 54.538 53.050 -0.019 0.000 0.981 14 N CB -0.308 38.162 38.487 -0.028 0.000 1.077 14 N HN 0.505 9.120 8.380 -0.032 -0.254 0.589 15 G N -0.649 108.152 108.800 0.003 0.000 2.698 15 G HA2 -0.483 nan 3.960 nan 0.000 0.337 15 G HA3 -0.483 nan 3.960 nan 0.000 0.337 15 G C -0.889 173.977 174.900 -0.057 0.000 1.286 15 G CA 1.511 46.627 45.100 0.026 0.000 1.000 15 G HN 0.195 8.492 8.290 0.002 -0.006 0.547 16 G N 2.665 111.337 108.800 -0.213 0.000 3.502 16 G HA2 0.146 nan 3.960 nan 0.000 0.267 16 G HA3 0.146 nan 3.960 nan 0.000 0.267 16 G C -0.556 174.152 174.900 -0.321 0.000 1.090 16 G CA -0.673 44.083 45.100 -0.573 0.000 0.795 16 G HN -0.206 8.010 8.290 -0.124 0.000 0.535 17 G N 1.575 110.283 108.800 -0.153 0.000 2.728 17 G HA2 -0.271 nan 3.960 nan 0.000 0.294 17 G HA3 -0.271 nan 3.960 nan 0.000 0.294 17 G C -0.794 174.072 174.900 -0.057 0.000 1.342 17 G CA -0.902 44.146 45.100 -0.087 0.000 0.866 17 G HN -0.215 7.932 8.290 -0.116 0.073 0.534 18 S N -1.932 113.750 115.700 -0.031 0.000 3.410 18 S HA -0.339 nan 4.470 nan 0.000 0.369 18 S C 0.923 175.526 174.600 0.003 0.000 0.961 18 S CA 0.691 58.885 58.200 -0.010 0.000 1.248 18 S CB -1.615 61.583 63.200 -0.004 0.000 0.914 18 S HN 0.551 8.843 8.310 -0.030 0.000 0.497 19 G N -2.285 106.518 108.800 0.005 0.000 2.179 19 G HA2 -0.365 nan 3.960 nan 0.000 0.260 19 G HA3 -0.365 nan 3.960 nan 0.000 0.260 19 G C -0.727 174.189 174.900 0.026 0.000 0.977 19 G CA -0.036 45.074 45.100 0.017 0.000 0.641 19 G HN 0.291 8.580 8.290 -0.002 0.000 0.533 20 T N -2.015 112.553 114.554 0.023 0.000 2.874 20 T HA 0.310 nan 4.350 nan 0.000 0.281 20 T C -1.357 173.375 174.700 0.053 0.000 0.994 20 T CA -1.317 60.808 62.100 0.042 0.000 1.015 20 T CB 1.709 70.618 68.868 0.068 0.000 1.028 20 T HN -0.448 7.628 8.240 0.005 0.168 0.523 21 N N 0.000 118.754 118.700 0.089 0.000 2.610 21 N HA 0.441 nan 4.740 nan 0.000 0.264 21 N C -1.649 173.958 175.510 0.162 0.000 1.348 21 N CA -0.482 52.644 53.050 0.126 0.000 0.819 21 N CB 4.472 43.086 38.487 0.210 0.000 1.521 21 N HN 0.466 8.896 8.380 0.084 0.000 0.497 22 G N -1.689 107.195 108.800 0.140 0.000 2.412 22 G HA2 0.427 nan 3.960 nan 0.000 0.318 22 G HA3 0.427 nan 3.960 nan 0.000 0.318 22 G C 1.028 176.068 174.900 0.234 0.000 1.146 22 G CA -1.501 43.676 45.100 0.130 0.000 0.882 22 G HN -0.225 8.115 8.290 0.084 0.000 0.501 23 W N 1.476 122.853 121.300 0.128 0.000 2.421 23 W HA -0.168 nan 4.660 nan 0.000 0.270 23 W C 0.885 177.473 176.519 0.115 0.000 1.233 23 W CA 0.877 58.327 57.345 0.175 0.000 1.226 23 W CB -0.114 29.411 29.460 0.109 0.000 1.121 23 W HN 0.515 8.931 8.180 0.393 0.000 0.579 24 G N 0.653 109.173 108.800 -0.466 0.000 2.471 24 G HA2 -0.378 nan 3.960 nan 0.000 0.219 24 G HA3 -0.378 nan 3.960 nan 0.000 0.219 24 G C 1.229 175.971 174.900 -0.264 0.000 1.125 24 G CA 1.596 46.345 45.100 -0.584 0.000 0.775 24 G HN -0.335 7.562 8.290 -0.594 0.037 0.548 25 E N 0.842 120.909 120.200 -0.220 0.000 2.347 25 E HA -0.163 nan 4.350 nan 0.000 0.196 25 E C 0.911 177.151 176.600 -0.601 0.000 1.008 25 E CA 1.190 57.339 56.400 -0.418 0.000 0.852 25 E CB -0.244 29.139 29.700 -0.530 0.000 0.783 25 E HN -0.392 7.850 8.360 -0.138 0.035 0.505 26 Y N -4.633 115.692 120.300 0.043 0.000 2.584 26 Y HA 0.164 nan 4.550 nan 0.000 0.254 26 Y C 0.050 176.046 175.900 0.159 0.000 1.177 26 Y CA -0.598 57.557 58.100 0.092 0.000 1.216 26 Y CB 0.349 38.901 38.460 0.153 0.000 1.172 26 Y HN -0.608 7.595 8.280 0.160 0.173 0.529 27 L N -1.057 120.276 121.223 0.182 0.000 2.168 27 L HA -0.163 nan 4.340 nan 0.000 0.203 27 L C 1.401 178.339 176.870 0.113 0.000 1.078 27 L CA 1.550 56.521 54.840 0.218 0.000 0.780 27 L CB 0.524 42.644 42.059 0.102 0.000 0.939 27 L HN -0.768 7.432 8.230 0.055 0.062 0.451 28 A N -0.726 122.083 122.820 -0.018 0.000 1.948 28 A HA -0.372 nan 4.320 nan 0.000 0.220 28 A C 2.451 179.985 177.584 -0.083 0.000 1.177 28 A CA 3.183 55.185 52.037 -0.059 0.000 0.636 28 A CB -1.085 17.854 19.000 -0.101 0.000 0.815 28 A HN 0.429 8.547 8.150 -0.054 0.000 0.449 29 S N -0.918 114.672 115.700 -0.184 0.000 2.400 29 S HA -0.239 nan 4.470 nan 0.000 0.232 29 S C 0.975 175.387 174.600 -0.312 0.000 1.025 29 S CA 3.041 61.039 58.200 -0.335 0.000 0.993 29 S CB -0.259 62.570 63.200 -0.619 0.000 0.808 29 S HN 0.187 8.372 8.310 -0.174 0.021 0.478 30 Y N -3.178 117.174 120.300 0.087 0.000 2.485 30 Y HA 0.079 nan 4.550 nan 0.000 0.260 30 Y C -1.709 174.234 175.900 0.071 0.000 1.173 30 Y CA -0.724 57.443 58.100 0.112 0.000 1.252 30 Y CB 0.610 39.196 38.460 0.209 0.000 1.123 30 Y HN -0.487 7.640 8.280 -0.023 0.140 0.524 31 L N -1.667 119.637 121.223 0.135 0.000 2.354 31 L HA 0.353 nan 4.340 nan 0.000 0.269 31 L C -0.321 176.567 176.870 0.031 0.000 1.005 31 L CA -1.537 53.345 54.840 0.071 0.000 0.819 31 L CB 2.363 44.441 42.059 0.031 0.000 1.311 31 L HN -0.578 7.539 8.230 0.081 0.161 0.423 32 S N 0.443 116.158 115.700 0.026 0.000 2.660 32 S HA 0.007 nan 4.470 nan 0.000 0.227 32 S C -0.567 174.039 174.600 0.010 0.000 0.948 32 S CA 0.412 58.622 58.200 0.017 0.000 0.948 32 S CB 0.011 63.225 63.200 0.024 0.000 0.779 32 S HN 0.529 8.857 8.310 0.029 0.000 0.487 33 A N 1.136 123.957 122.820 0.001 0.000 2.330 33 A HA 0.290 nan 4.320 nan 0.000 0.329 33 A C -0.571 176.991 177.584 -0.037 0.000 1.135 33 A CA -0.911 51.124 52.037 -0.003 0.000 0.817 33 A CB 2.046 21.057 19.000 0.018 0.000 1.269 33 A HN -0.731 7.315 8.150 -0.002 0.103 0.469 34 T N 2.197 116.718 114.554 -0.054 0.000 2.901 34 T HA 0.045 nan 4.350 nan 0.000 0.301 34 T C -0.858 173.754 174.700 -0.145 0.000 1.012 34 T CA 1.371 63.414 62.100 -0.095 0.000 1.135 34 T CB 0.405 69.210 68.868 -0.105 0.000 0.936 34 T HN -0.022 8.195 8.240 -0.038 0.000 0.539 35 V N 4.768 124.590 119.914 -0.152 0.000 2.417 35 V HA 0.609 nan 4.120 nan 0.000 0.291 35 V C -0.607 175.358 176.094 -0.216 0.000 1.024 35 V CA -0.785 61.404 62.300 -0.185 0.000 0.861 35 V CB 1.272 33.007 31.823 -0.146 0.000 0.985 35 V HN 0.205 8.318 8.190 -0.129 0.000 0.436 36 V N 9.065 128.809 119.914 -0.282 0.000 2.350 36 V HA 0.229 nan 4.120 nan 0.000 0.285 36 V C -1.701 174.309 176.094 -0.139 0.000 1.014 36 V CA -1.072 61.095 62.300 -0.222 0.000 0.831 36 V CB 1.888 33.520 31.823 -0.318 0.000 1.000 36 V HN 0.853 8.842 8.190 -0.334 0.000 0.433 37 N N 7.056 125.681 118.700 -0.124 0.000 2.521 37 N HA 0.112 nan 4.740 nan 0.000 0.236 37 N C -0.205 175.270 175.510 -0.058 0.000 1.067 37 N CA -0.444 52.527 53.050 -0.133 0.000 0.939 37 N CB 0.274 38.653 38.487 -0.180 0.000 1.201 37 N HN 0.533 8.838 8.380 -0.124 0.000 0.511 38 D N 6.153 126.554 120.400 0.002 0.000 2.395 38 D HA 0.101 nan 4.640 nan 0.000 0.226 38 D C -1.163 175.212 176.300 0.126 0.000 1.146 38 D CA -0.055 53.997 54.000 0.087 0.000 0.830 38 D CB -0.047 40.861 40.800 0.179 0.000 0.958 38 D HN -0.140 8.227 8.370 -0.005 0.000 0.501 39 A N -0.233 122.583 122.820 -0.008 0.000 2.371 39 A HA 0.428 nan 4.320 nan 0.000 0.257 39 A C -1.002 176.609 177.584 0.045 0.000 1.089 39 A CA 0.308 52.325 52.037 -0.033 0.000 0.794 39 A CB 1.092 19.972 19.000 -0.201 0.000 1.029 39 A HN -0.594 7.680 8.150 -0.079 -0.172 0.488 40 V N -0.011 119.969 119.914 0.110 0.000 2.733 40 V HA 0.195 nan 4.120 nan 0.000 0.306 40 V C -1.029 175.125 176.094 0.099 0.000 1.084 40 V CA -0.804 61.556 62.300 0.101 0.000 0.905 40 V CB 3.409 35.312 31.823 0.133 0.000 1.010 40 V HN -0.003 8.266 8.190 0.132 0.000 0.424 41 A N 4.893 127.751 122.820 0.062 0.000 2.531 41 A HA 0.023 nan 4.320 nan 0.000 0.236 41 A C 0.858 178.497 177.584 0.092 0.000 1.062 41 A CA 1.352 53.431 52.037 0.070 0.000 0.760 41 A CB 0.451 19.468 19.000 0.029 0.000 0.995 41 A HN 0.403 8.576 8.150 0.039 0.000 0.501 42 G N 1.278 110.147 108.800 0.116 0.000 2.179 42 G HA2 -0.504 nan 3.960 nan 0.000 0.260 42 G HA3 -0.504 nan 3.960 nan 0.000 0.260 42 G C -0.218 174.752 174.900 0.116 0.000 0.977 42 G CA 0.556 45.722 45.100 0.110 0.000 0.641 42 G HN 0.564 8.935 8.290 0.134 0.000 0.533 43 R N 1.273 121.871 120.500 0.164 0.000 2.459 43 R HA 0.465 nan 4.340 nan 0.000 0.281 43 R C -0.926 175.488 176.300 0.191 0.000 1.050 43 R CA -1.217 54.989 56.100 0.177 0.000 1.055 43 R CB 0.665 31.154 30.300 0.315 0.000 1.045 43 R HN -0.831 7.485 8.270 0.183 0.064 0.495 44 S N 1.302 116.990 115.700 -0.020 0.000 2.759 44 S HA 0.456 nan 4.470 nan 0.000 0.310 44 S C 0.412 174.640 174.600 -0.619 0.000 1.123 44 S CA -2.070 56.052 58.200 -0.129 0.000 0.959 44 S CB 3.603 66.739 63.200 -0.106 0.000 1.172 44 S HN -0.105 8.160 8.310 -0.074 0.000 0.539 45 A N 0.572 123.011 122.820 -0.635 0.000 1.933 45 A HA -0.278 nan 4.320 nan 0.000 0.218 45 A C 1.881 178.962 177.584 -0.838 0.000 1.175 45 A CA 3.325 54.888 52.037 -0.790 0.000 0.628 45 A CB -0.370 18.364 19.000 -0.444 0.000 0.814 45 A HN 0.761 9.270 8.150 -0.269 -0.520 0.444 46 R N -1.048 118.939 120.500 -0.856 0.000 2.075 46 R HA -0.327 nan 4.340 nan 0.000 0.230 46 R C 2.068 178.070 176.300 -0.498 0.000 1.140 46 R CA 3.454 58.964 56.100 -0.982 0.000 0.928 46 R CB -0.064 29.980 30.300 -0.427 0.000 0.834 46 R HN -0.457 7.614 8.270 -0.527 -0.117 0.429 47 S N -0.384 115.130 115.700 -0.310 0.000 2.399 47 S HA -0.291 nan 4.470 nan 0.000 0.231 47 S C 2.156 176.658 174.600 -0.164 0.000 1.022 47 S CA 3.529 61.618 58.200 -0.183 0.000 0.983 47 S CB -0.531 62.597 63.200 -0.120 0.000 0.803 47 S HN -0.483 7.649 8.310 -0.296 0.000 0.480 48 Y N 3.175 123.237 120.300 -0.396 0.000 2.242 48 Y HA -0.336 nan 4.550 nan 0.000 0.291 48 Y C 1.013 176.684 175.900 -0.382 0.000 1.137 48 Y CA 4.604 62.434 58.100 -0.449 0.000 1.181 48 Y CB 0.058 38.050 38.460 -0.781 0.000 0.989 48 Y HN -0.245 7.858 8.280 -0.267 0.017 0.527 49 T N 1.837 116.301 114.554 -0.150 0.000 2.732 49 T HA -0.319 nan 4.350 nan 0.000 0.261 49 T C 2.243 176.938 174.700 -0.009 0.000 1.040 49 T CA 4.508 66.646 62.100 0.065 0.000 1.145 49 T CB -0.552 68.390 68.868 0.123 0.000 0.866 49 T HN -0.497 7.493 8.240 -0.253 0.097 0.427 50 R N 1.977 122.444 120.500 -0.054 0.000 2.105 50 R HA -0.299 nan 4.340 nan 0.000 0.239 50 R C 1.988 178.268 176.300 -0.034 0.000 1.135 50 R CA 2.866 58.958 56.100 -0.014 0.000 0.967 50 R CB 0.041 30.337 30.300 -0.006 0.000 0.861 50 R HN 0.237 8.433 8.270 -0.124 0.000 0.442 51 E N -3.393 116.752 120.200 -0.093 0.000 2.512 51 E HA -0.065 nan 4.350 nan 0.000 0.195 51 E C -0.044 176.476 176.600 -0.133 0.000 1.083 51 E CA -0.089 56.247 56.400 -0.107 0.000 0.873 51 E CB 0.007 29.623 29.700 -0.141 0.000 0.897 51 E HN -0.329 7.940 8.360 -0.130 0.013 0.514 52 G N -1.049 107.684 108.800 -0.112 0.000 2.160 52 G HA2 -0.459 nan 3.960 nan 0.000 0.251 52 G HA3 -0.459 nan 3.960 nan 0.000 0.251 52 G C 0.255 175.065 174.900 -0.150 0.000 1.008 52 G CA 0.737 45.788 45.100 -0.082 0.000 0.724 52 G HN 0.176 8.208 8.290 -0.086 0.207 0.514 53 R N -0.165 120.114 120.500 -0.368 0.000 2.093 53 R HA -0.205 nan 4.340 nan 0.000 0.224 53 R C 1.708 177.864 176.300 -0.240 0.000 1.101 53 R CA 2.869 58.615 56.100 -0.590 0.000 0.979 53 R CB 0.099 29.498 30.300 -1.502 0.000 0.877 53 R HN -0.199 7.785 8.270 -0.429 0.028 0.441 54 F N -1.641 118.318 119.950 0.016 0.000 2.186 54 F HA -0.377 nan 4.527 nan 0.000 0.299 54 F C 1.637 177.567 175.800 0.216 0.000 1.090 54 F CA 3.103 61.294 58.000 0.319 0.000 1.307 54 F CB 0.071 39.232 39.000 0.268 0.000 1.019 54 F HN -0.762 7.473 8.300 -0.108 0.000 0.489 55 E N -0.449 119.902 120.200 0.253 0.000 2.077 55 E HA -0.448 nan 4.350 nan 0.000 0.193 55 E C 1.998 178.667 176.600 0.114 0.000 0.989 55 E CA 3.346 59.829 56.400 0.139 0.000 0.800 55 E CB -0.497 29.242 29.700 0.066 0.000 0.746 55 E HN 0.248 8.712 8.360 0.192 0.012 0.452 56 N N -0.582 118.161 118.700 0.071 0.000 2.188 56 N HA -0.263 nan 4.740 nan 0.000 0.184 56 N C 2.425 177.952 175.510 0.028 0.000 1.018 56 N CA 3.139 56.208 53.050 0.031 0.000 0.858 56 N CB 0.077 38.557 38.487 -0.012 0.000 0.989 56 N HN -0.560 7.847 8.380 0.046 0.000 0.426 57 I N -0.114 120.501 120.570 0.074 0.000 2.252 57 I HA -0.489 nan 4.170 nan 0.000 0.245 57 I C 1.029 177.119 176.117 -0.046 0.000 1.102 57 I CA 3.831 65.069 61.300 -0.103 0.000 1.385 57 I CB -0.154 37.784 38.000 -0.103 0.000 1.064 57 I HN -0.634 7.673 8.210 0.162 0.000 0.414 58 A N -0.265 122.738 122.820 0.305 0.000 1.948 58 A HA -0.490 nan 4.320 nan 0.000 0.220 58 A C 1.676 179.317 177.584 0.094 0.000 1.177 58 A CA 3.562 55.778 52.037 0.299 0.000 0.636 58 A CB -1.069 18.061 19.000 0.216 0.000 0.815 58 A HN -0.105 8.241 8.150 0.433 0.064 0.449 59 D N -3.642 116.789 120.400 0.051 0.000 2.117 59 D HA -0.266 nan 4.640 nan 0.000 0.197 59 D C 2.212 178.513 176.300 0.001 0.000 0.987 59 D CA 3.547 57.560 54.000 0.022 0.000 0.829 59 D CB 0.011 40.822 40.800 0.018 0.000 0.961 59 D HN -0.192 8.114 8.370 0.065 0.104 0.460 60 V N -6.691 113.198 119.914 -0.041 0.000 3.174 60 V HA 0.084 nan 4.120 nan 0.000 0.254 60 V C 1.045 177.110 176.094 -0.047 0.000 1.120 60 V CA -0.099 62.185 62.300 -0.028 0.000 1.114 60 V CB 0.107 31.940 31.823 0.017 0.000 0.756 60 V HN -0.845 7.300 8.190 -0.074 0.000 0.467 61 V N 3.117 122.920 119.914 -0.186 0.000 2.763 61 V HA -0.104 nan 4.120 nan 0.000 0.306 61 V C -0.774 175.326 176.094 0.011 0.000 1.059 61 V CA 1.255 63.476 62.300 -0.132 0.000 1.138 61 V CB 0.281 31.949 31.823 -0.258 0.000 0.940 61 V HN -0.054 7.998 8.190 -0.231 0.000 0.489 62 T N 4.141 118.730 114.554 0.057 0.000 2.907 62 T HA 0.452 nan 4.350 nan 0.000 0.290 62 T C -1.182 173.537 174.700 0.032 0.000 1.066 62 T CA -2.428 59.699 62.100 0.046 0.000 1.012 62 T CB 3.060 71.959 68.868 0.052 0.000 1.184 62 T HN 0.548 9.210 8.240 0.101 -0.361 0.522 63 A N 0.873 123.705 122.820 0.019 0.000 2.546 63 A HA -0.232 nan 4.320 nan 0.000 0.243 63 A C 0.969 178.543 177.584 -0.017 0.000 1.063 63 A CA 1.030 53.067 52.037 -0.000 0.000 0.757 63 A CB -0.509 18.493 19.000 0.002 0.000 0.991 63 A HN 0.462 8.625 8.150 0.022 0.000 0.503 64 G N 4.789 113.551 108.800 -0.063 0.000 2.234 64 G HA2 -0.402 nan 3.960 nan 0.000 0.235 64 G HA3 -0.402 nan 3.960 nan 0.000 0.235 64 G C -0.349 174.446 174.900 -0.174 0.000 0.997 64 G CA -0.340 44.695 45.100 -0.108 0.000 0.623 64 G HN 0.551 8.696 8.290 -0.073 0.101 0.514 65 D N 1.756 122.106 120.400 -0.084 0.000 2.377 65 D HA 0.445 nan 4.640 nan 0.000 0.245 65 D C -0.998 175.216 176.300 -0.143 0.000 1.196 65 D CA 0.208 54.206 54.000 -0.003 0.000 0.962 65 D CB 0.958 41.860 40.800 0.170 0.000 1.127 65 D HN -0.492 7.783 8.370 -0.035 0.074 0.471 66 Y N -2.962 117.398 120.300 0.100 0.000 2.509 66 Y HA 0.569 nan 4.550 nan 0.000 0.341 66 Y C -0.808 175.146 175.900 0.090 0.000 1.038 66 Y CA -0.766 57.385 58.100 0.085 0.000 1.089 66 Y CB 3.555 42.059 38.460 0.075 0.000 1.241 66 Y HN 0.267 8.753 8.280 0.343 0.000 0.468 67 V N 1.296 121.327 119.914 0.196 0.000 2.569 67 V HA 0.607 nan 4.120 nan 0.000 0.301 67 V C -1.769 174.410 176.094 0.142 0.000 1.044 67 V CA -0.779 61.561 62.300 0.066 0.000 0.874 67 V CB 2.307 33.949 31.823 -0.302 0.000 1.002 67 V HN 0.504 8.825 8.190 0.220 0.000 0.424 68 I N 7.212 127.855 120.570 0.121 0.000 2.362 68 I HA 0.612 nan 4.170 nan 0.000 0.289 68 I C -1.679 174.501 176.117 0.105 0.000 0.994 68 I CA -0.868 60.513 61.300 0.136 0.000 1.158 68 I CB 1.930 39.965 38.000 0.059 0.000 1.315 68 I HN 0.900 9.160 8.210 0.084 0.000 0.451 69 V N 7.981 128.008 119.914 0.189 0.000 2.448 69 V HA 0.573 nan 4.120 nan 0.000 0.295 69 V C -2.158 174.043 176.094 0.178 0.000 1.025 69 V CA -1.599 60.826 62.300 0.208 0.000 0.859 69 V CB 1.372 33.428 31.823 0.388 0.000 0.988 69 V HN 0.829 9.161 8.190 0.236 0.000 0.431 70 E N 6.880 127.040 120.200 -0.067 0.000 2.343 70 E HA 0.586 nan 4.350 nan 0.000 0.260 70 E C -2.354 174.087 176.600 -0.265 0.000 0.908 70 E CA -0.665 55.760 56.400 0.042 0.000 0.814 70 E CB 3.281 33.108 29.700 0.212 0.000 1.302 70 E HN 0.247 8.371 8.360 -0.392 0.000 0.408 71 F N 2.496 122.633 119.950 0.312 0.000 2.664 71 F HA 0.587 nan 4.527 nan 0.000 0.329 71 F C -1.009 175.015 175.800 0.372 0.000 1.090 71 F CA -1.301 56.876 58.000 0.295 0.000 0.978 71 F CB 4.003 43.140 39.000 0.229 0.000 1.378 71 F HN -0.075 8.534 8.300 0.515 0.000 0.495 72 G N -2.626 106.384 108.800 0.350 0.000 3.505 72 G HA2 -0.160 nan 3.960 nan 0.000 0.210 72 G HA3 -0.160 nan 3.960 nan 0.000 0.210 72 G C 1.308 176.050 174.900 -0.264 0.000 1.047 72 G CA 0.864 45.844 45.100 -0.200 0.000 0.884 72 G HN -0.172 8.440 8.290 0.405 -0.079 0.434 73 H N 3.798 122.892 119.070 0.041 0.000 2.352 73 H HA -0.227 nan 4.556 nan 0.000 0.299 73 H C 0.897 176.239 175.328 0.024 0.000 1.097 73 H CA 3.741 59.827 56.048 0.062 0.000 1.311 73 H CB -0.162 29.665 29.762 0.108 0.000 1.377 73 H HN -0.081 8.318 8.280 0.198 0.000 0.504 74 N N -3.687 115.096 118.700 0.138 0.000 2.230 74 N HA 0.141 nan 4.740 nan 0.000 0.202 74 N C -1.049 174.441 175.510 -0.033 0.000 1.119 74 N CA 0.090 53.187 53.050 0.077 0.000 0.851 74 N CB 0.644 39.201 38.487 0.117 0.000 0.990 74 N HN 0.019 8.508 8.380 0.182 0.000 0.497 75 D N -0.307 119.960 120.400 -0.220 0.000 2.323 75 D HA 0.033 nan 4.640 nan 0.000 0.209 75 D C -0.060 176.171 176.300 -0.116 0.000 0.973 75 D CA 2.460 56.256 54.000 -0.339 0.000 0.874 75 D CB 0.709 41.020 40.800 -0.815 0.000 0.930 75 D HN -0.671 7.329 8.370 -0.314 0.182 0.521 76 G N -2.559 106.257 108.800 0.026 0.000 2.531 76 G HA2 0.066 nan 3.960 nan 0.000 0.253 76 G HA3 0.066 nan 3.960 nan 0.000 0.253 76 G C -0.665 174.312 174.900 0.128 0.000 1.439 76 G CA -0.661 44.579 45.100 0.234 0.000 1.056 76 G HN -0.464 7.794 8.290 -0.054 0.000 0.555 77 G N -2.052 106.816 108.800 0.114 0.000 2.549 77 G HA2 -0.135 nan 3.960 nan 0.000 0.404 77 G HA3 -0.135 nan 3.960 nan 0.000 0.404 77 G C -1.790 173.154 174.900 0.073 0.000 1.292 77 G CA -0.593 44.554 45.100 0.080 0.000 0.935 77 G HN -0.242 8.122 8.290 0.124 0.000 0.512 78 S N -0.101 115.635 115.700 0.059 0.000 2.482 78 S HA 0.213 nan 4.470 nan 0.000 0.303 78 S C 0.759 175.391 174.600 0.053 0.000 1.091 78 S CA -1.978 56.255 58.200 0.054 0.000 1.057 78 S CB 1.041 64.269 63.200 0.047 0.000 1.031 78 S HN 0.024 8.367 8.310 0.055 0.000 0.485 79 L N 6.188 127.444 121.223 0.054 0.000 2.478 79 L HA -0.032 nan 4.340 nan 0.000 0.223 79 L C 0.873 177.779 176.870 0.060 0.000 1.140 79 L CA 0.485 55.358 54.840 0.055 0.000 0.842 79 L CB 0.044 42.136 42.059 0.055 0.000 0.953 79 L HN 0.693 8.957 8.230 0.056 0.000 0.452 80 S N -0.357 115.376 115.700 0.055 0.000 2.402 80 S HA -0.148 nan 4.470 nan 0.000 0.229 80 S C 0.365 175.001 174.600 0.059 0.000 1.021 80 S CA 2.234 60.467 58.200 0.054 0.000 0.974 80 S CB 0.282 63.509 63.200 0.046 0.000 0.800 80 S HN -0.508 7.778 8.310 0.052 0.054 0.484 81 T N -1.757 112.833 114.554 0.060 0.000 3.427 81 T HA 0.279 nan 4.350 nan 0.000 0.306 81 T C -1.038 173.707 174.700 0.075 0.000 1.733 81 T CA -2.000 60.140 62.100 0.067 0.000 1.599 81 T CB 0.010 68.912 68.868 0.057 0.000 0.964 81 T HN -0.716 7.537 8.240 0.056 0.020 0.701 82 D N 4.520 124.974 120.400 0.090 0.000 2.479 82 D HA -0.098 nan 4.640 nan 0.000 0.257 82 D C 0.364 176.724 176.300 0.100 0.000 1.230 82 D CA 0.773 54.823 54.000 0.083 0.000 0.912 82 D CB 0.811 41.681 40.800 0.117 0.000 1.130 82 D HN -0.081 8.346 8.370 0.095 0.000 0.515 83 N N 4.284 122.986 118.700 0.003 0.000 2.322 83 N HA -0.065 nan 4.740 nan 0.000 0.194 83 N C 0.841 176.199 175.510 -0.253 0.000 1.126 83 N CA -0.896 52.157 53.050 0.004 0.000 0.845 83 N CB 0.247 38.745 38.487 0.020 0.000 0.976 83 N HN 0.259 8.628 8.380 -0.019 0.000 0.475 84 G N -0.275 108.091 108.800 -0.724 0.000 2.179 84 G HA2 -0.493 nan 3.960 nan 0.000 0.260 84 G HA3 -0.493 nan 3.960 nan 0.000 0.260 84 G C 0.460 175.034 174.900 -0.543 0.000 0.977 84 G CA 1.519 45.801 45.100 -1.363 0.000 0.641 84 G HN 0.448 8.702 8.290 -0.486 -0.255 0.533 85 R N -0.045 120.284 120.500 -0.286 0.000 2.225 85 R HA 0.274 nan 4.340 nan 0.000 0.194 85 R C -0.095 176.148 176.300 -0.095 0.000 0.949 85 R CA 0.400 56.406 56.100 -0.156 0.000 1.088 85 R CB 1.222 31.476 30.300 -0.076 0.000 1.106 85 R HN 0.089 8.473 8.270 -0.249 -0.263 0.566 86 T N 4.035 118.557 114.554 -0.055 0.000 2.866 86 T HA -0.200 nan 4.350 nan 0.000 0.293 86 T C -0.043 174.693 174.700 0.061 0.000 1.005 86 T CA 2.603 64.716 62.100 0.021 0.000 1.162 86 T CB -0.477 68.413 68.868 0.037 0.000 0.968 86 T HN -0.629 7.819 8.240 -0.075 -0.253 0.530 87 D N 5.889 126.377 120.400 0.147 0.000 2.387 87 D HA 0.368 nan 4.640 nan 0.000 0.251 87 D C -0.368 176.051 176.300 0.198 0.000 1.141 87 D CA -0.305 53.840 54.000 0.242 0.000 0.987 87 D CB 1.454 42.493 40.800 0.397 0.000 1.116 87 D HN -0.339 8.128 8.370 0.162 0.000 0.491 88 c N 0.421 119.122 118.600 0.168 0.000 2.644 88 c HA 0.059 nan 4.570 nan 0.000 0.417 88 c C -0.099 174.059 174.090 0.113 0.000 1.304 88 c CA -0.242 56.138 56.329 0.085 0.000 2.035 88 c CB 0.579 43.088 42.510 -0.002 0.000 2.673 88 c HN 0.104 8.454 8.230 0.201 0.000 0.602 89 S N 4.017 119.768 115.700 0.086 0.000 2.579 89 S HA -0.094 nan 4.470 nan 0.000 0.275 89 S C -0.663 173.958 174.600 0.035 0.000 1.345 89 S CA 1.648 59.901 58.200 0.088 0.000 1.031 89 S CB 0.741 63.978 63.200 0.061 0.000 0.892 89 S HN 0.543 8.892 8.310 0.064 0.000 0.529 90 G N 2.747 111.557 108.800 0.016 0.000 2.381 90 G HA2 -0.157 nan 3.960 nan 0.000 0.672 90 G HA3 -0.157 nan 3.960 nan 0.000 0.672 90 G C -1.543 173.217 174.900 -0.234 0.000 1.324 90 G CA -0.505 44.550 45.100 -0.074 0.000 0.975 90 G HN 0.248 8.582 8.290 0.073 0.000 0.593 91 T N -4.554 109.842 114.554 -0.265 0.000 2.975 91 T HA 0.387 nan 4.350 nan 0.000 0.257 91 T C 0.065 174.633 174.700 -0.221 0.000 1.003 91 T CA -0.450 61.415 62.100 -0.391 0.000 0.932 91 T CB 0.813 69.475 68.868 -0.344 0.000 1.087 91 T HN 0.287 8.423 8.240 -0.173 0.000 0.512 92 G N 1.260 109.969 108.800 -0.152 0.000 3.341 92 G HA2 0.204 nan 3.960 nan 0.000 0.177 92 G HA3 0.204 nan 3.960 nan 0.000 0.177 92 G C -1.795 173.037 174.900 -0.114 0.000 1.236 92 G CA -0.844 44.185 45.100 -0.117 0.000 0.888 92 G HN -0.295 8.133 8.290 -0.141 -0.223 0.644 93 A N -0.398 122.365 122.820 -0.096 0.000 2.261 93 A HA 0.064 nan 4.320 nan 0.000 0.208 93 A C -0.240 177.287 177.584 -0.095 0.000 1.223 93 A CA 0.641 52.619 52.037 -0.098 0.000 0.833 93 A CB -0.632 18.322 19.000 -0.076 0.000 0.830 93 A HN 0.098 8.198 8.150 -0.084 0.000 0.483 94 E N -1.538 118.607 120.200 -0.092 0.000 2.415 94 E HA -0.087 nan 4.350 nan 0.000 0.262 94 E C -1.260 175.270 176.600 -0.117 0.000 1.038 94 E CA 0.633 56.984 56.400 -0.082 0.000 0.921 94 E CB 0.674 30.335 29.700 -0.065 0.000 0.950 94 E HN -0.367 7.844 8.360 -0.093 0.093 0.438 95 V N 2.342 122.179 119.914 -0.127 0.000 2.735 95 V HA 0.434 nan 4.120 nan 0.000 0.310 95 V C -0.848 175.067 176.094 -0.299 0.000 1.061 95 V CA -1.172 60.988 62.300 -0.233 0.000 0.913 95 V CB 2.655 34.332 31.823 -0.242 0.000 1.005 95 V HN -0.173 7.964 8.190 -0.088 0.000 0.428 96 c N 3.678 122.033 118.600 -0.408 0.000 2.779 96 c HA 0.524 nan 4.570 nan 0.000 0.314 96 c C -1.875 171.864 174.090 -0.586 0.000 1.231 96 c CA -1.196 54.936 56.329 -0.330 0.000 1.652 96 c CB 3.694 46.137 42.510 -0.111 0.000 2.198 96 c HN 0.713 8.704 8.230 -0.398 0.000 0.483 97 Y N 0.196 120.520 120.300 0.041 0.000 2.442 97 Y HA 0.564 nan 4.550 nan 0.000 0.344 97 Y C -0.888 175.046 175.900 0.057 0.000 0.976 97 Y CA -0.878 57.250 58.100 0.047 0.000 1.040 97 Y CB 2.686 41.167 38.460 0.036 0.000 1.228 97 Y HN -0.015 8.293 8.280 0.048 0.000 0.451 98 S N 0.751 116.574 115.700 0.205 0.000 2.535 98 S HA 0.221 nan 4.470 nan 0.000 0.272 98 S C -2.186 172.519 174.600 0.174 0.000 1.149 98 S CA -0.538 57.760 58.200 0.163 0.000 0.888 98 S CB 2.108 65.386 63.200 0.129 0.000 1.110 98 S HN 0.243 8.684 8.310 0.218 0.000 0.463 99 V N 5.506 125.510 119.914 0.149 0.000 2.408 99 V HA 0.208 nan 4.120 nan 0.000 0.267 99 V C -1.186 175.012 176.094 0.174 0.000 1.047 99 V CA -0.039 62.340 62.300 0.132 0.000 0.937 99 V CB -0.877 30.994 31.823 0.080 0.000 0.999 99 V HN 0.310 8.579 8.190 0.131 0.000 0.472 100 Y N 8.602 128.931 120.300 0.048 0.000 2.386 100 Y HA 0.159 nan 4.550 nan 0.000 0.334 100 Y C -0.968 174.951 175.900 0.032 0.000 1.002 100 Y CA -0.417 57.707 58.100 0.039 0.000 1.068 100 Y CB 4.043 42.528 38.460 0.042 0.000 1.203 100 Y HN 0.583 8.978 8.280 0.192 0.000 0.443 101 D N 7.965 127.925 120.400 -0.733 0.000 2.723 101 D HA -0.314 nan 4.640 nan 0.000 0.236 101 D C 0.144 176.335 176.300 -0.183 0.000 1.138 101 D CA 0.894 54.600 54.000 -0.490 0.000 0.676 101 D CB -0.494 40.000 40.800 -0.511 0.000 1.069 101 D HN 0.641 8.517 8.370 -0.823 0.000 0.430 102 G N -5.283 103.446 108.800 -0.119 0.000 2.155 102 G HA2 -0.423 nan 3.960 nan 0.000 0.257 102 G HA3 -0.423 nan 3.960 nan 0.000 0.257 102 G C -1.093 173.800 174.900 -0.010 0.000 0.983 102 G CA 0.066 45.135 45.100 -0.051 0.000 0.676 102 G HN -0.050 8.158 8.290 -0.137 0.000 0.528 103 V N -0.041 119.881 119.914 0.015 0.000 2.656 103 V HA 0.110 nan 4.120 nan 0.000 0.307 103 V C -1.506 174.640 176.094 0.086 0.000 1.051 103 V CA -1.178 61.153 62.300 0.052 0.000 0.893 103 V CB 2.466 34.332 31.823 0.072 0.000 0.999 103 V HN -0.709 7.332 8.190 0.005 0.152 0.426 104 N N 5.251 124.002 118.700 0.085 0.000 2.508 104 N HA -0.036 nan 4.740 nan 0.000 0.253 104 N C -0.842 174.766 175.510 0.163 0.000 1.145 104 N CA -0.454 52.665 53.050 0.115 0.000 0.973 104 N CB -0.311 38.222 38.487 0.076 0.000 1.305 104 N HN 0.343 8.762 8.380 0.065 0.000 0.506 105 E N 6.120 126.429 120.200 0.182 0.000 2.289 105 E HA 0.115 nan 4.350 nan 0.000 0.278 105 E C -0.942 175.767 176.600 0.182 0.000 1.032 105 E CA -0.375 56.131 56.400 0.176 0.000 0.854 105 E CB 1.992 31.794 29.700 0.170 0.000 1.046 105 E HN -0.094 8.374 8.360 0.180 0.000 0.409 106 T N 6.692 121.336 114.554 0.150 0.000 2.729 106 T HA 0.220 nan 4.350 nan 0.000 0.296 106 T C -0.368 174.315 174.700 -0.029 0.000 0.928 106 T CA 0.656 62.764 62.100 0.012 0.000 1.045 106 T CB -0.177 68.734 68.868 0.072 0.000 0.902 106 T HN 0.392 8.723 8.240 0.151 0.000 0.500 107 I N 8.592 129.085 120.570 -0.129 0.000 2.378 107 I HA 0.295 nan 4.170 nan 0.000 0.291 107 I C -1.302 174.738 176.117 -0.128 0.000 0.992 107 I CA -1.063 60.230 61.300 -0.012 0.000 1.154 107 I CB 1.897 39.913 38.000 0.027 0.000 1.315 107 I HN 0.992 8.918 8.210 -0.302 0.102 0.448 108 L N 5.080 126.160 121.223 -0.239 0.000 2.448 108 L HA 0.614 nan 4.340 nan 0.000 0.258 108 L C -0.026 176.687 176.870 -0.262 0.000 1.104 108 L CA -1.314 53.233 54.840 -0.489 0.000 0.800 108 L CB 1.208 42.647 42.059 -1.032 0.000 1.241 108 L HN 0.115 8.270 8.230 -0.126 0.000 0.472 109 T N -4.290 110.140 114.554 -0.207 0.000 2.849 109 T HA 0.209 nan 4.350 nan 0.000 0.284 109 T C 0.826 175.633 174.700 0.179 0.000 1.004 109 T CA -0.592 61.518 62.100 0.017 0.000 1.021 109 T CB 1.082 69.922 68.868 -0.046 0.000 1.013 109 T HN 0.101 8.179 8.240 -0.271 0.000 0.527 110 F N 2.407 122.491 119.950 0.222 0.000 2.095 110 F HA -0.223 nan 4.527 nan 0.000 0.298 110 F C -1.535 174.400 175.800 0.225 0.000 1.104 110 F CA 5.500 63.707 58.000 0.345 0.000 1.232 110 F CB -1.730 37.610 39.000 0.566 0.000 0.987 110 F HN 0.478 9.087 8.300 0.515 0.000 0.475 111 P HA -0.249 nan 4.420 nan 0.000 0.217 111 P C 0.696 177.959 177.300 -0.062 0.000 1.150 111 P CA 3.015 66.151 63.100 0.060 0.000 0.832 111 P CB -0.868 30.822 31.700 -0.017 0.000 0.787 112 A N -1.918 120.838 122.820 -0.107 0.000 1.877 112 A HA -0.272 nan 4.320 nan 0.000 0.216 112 A C 2.139 179.602 177.584 -0.201 0.000 1.186 112 A CA 3.041 54.963 52.037 -0.191 0.000 0.620 112 A CB -0.767 18.061 19.000 -0.285 0.000 0.822 112 A HN -0.529 7.569 8.150 -0.087 0.000 0.443 113 Y N -1.953 118.268 120.300 -0.133 0.000 2.128 113 Y HA -0.449 nan 4.550 nan 0.000 0.284 113 Y C 2.468 178.203 175.900 -0.275 0.000 1.154 113 Y CA 3.778 61.780 58.100 -0.163 0.000 1.149 113 Y CB -0.063 38.325 38.460 -0.120 0.000 0.976 113 Y HN -0.536 7.657 8.280 -0.144 0.000 0.505 114 L N -2.840 118.306 121.223 -0.129 0.000 2.093 114 L HA -0.472 nan 4.340 nan 0.000 0.208 114 L C 2.311 179.079 176.870 -0.170 0.000 1.085 114 L CA 3.012 57.738 54.840 -0.191 0.000 0.755 114 L CB -0.706 41.255 42.059 -0.162 0.000 0.904 114 L HN -0.466 7.682 8.230 -0.136 0.000 0.435 115 E N -0.245 119.877 120.200 -0.130 0.000 2.072 115 E HA -0.412 nan 4.350 nan 0.000 0.191 115 E C 2.595 179.096 176.600 -0.164 0.000 0.985 115 E CA 3.551 59.883 56.400 -0.114 0.000 0.801 115 E CB -0.338 29.306 29.700 -0.093 0.000 0.750 115 E HN 0.268 8.556 8.360 -0.120 0.000 0.452 116 N N -0.368 118.218 118.700 -0.190 0.000 2.120 116 N HA -0.286 nan 4.740 nan 0.000 0.188 116 N C 2.135 177.441 175.510 -0.339 0.000 1.024 116 N CA 2.955 55.876 53.050 -0.214 0.000 0.852 116 N CB -0.601 37.785 38.487 -0.168 0.000 1.003 116 N HN -0.033 8.243 8.380 -0.174 0.000 0.424 117 A N -0.387 122.138 122.820 -0.491 0.000 1.902 117 A HA -0.221 nan 4.320 nan 0.000 0.217 117 A C 1.829 178.944 177.584 -0.782 0.000 1.181 117 A CA 3.032 54.562 52.037 -0.845 0.000 0.623 117 A CB -0.789 17.430 19.000 -1.302 0.000 0.818 117 A HN -0.222 7.663 8.150 -0.442 0.000 0.443 118 A N -1.964 120.656 122.820 -0.333 0.000 1.908 118 A HA -0.340 nan 4.320 nan 0.000 0.218 118 A C 2.144 179.651 177.584 -0.129 0.000 1.181 118 A CA 3.193 55.177 52.037 -0.089 0.000 0.627 118 A CB -0.794 18.203 19.000 -0.005 0.000 0.818 118 A HN 0.048 8.023 8.150 -0.291 0.000 0.445 119 K N -1.225 119.065 120.400 -0.184 0.000 2.057 119 K HA -0.311 nan 4.320 nan 0.000 0.207 119 K C 2.519 179.015 176.600 -0.174 0.000 1.049 119 K CA 3.304 59.506 56.287 -0.140 0.000 0.931 119 K CB -0.233 32.191 32.500 -0.126 0.000 0.714 119 K HN -0.361 7.763 8.250 -0.209 0.000 0.440 120 L N -1.171 119.858 121.223 -0.323 0.000 2.017 120 L HA -0.394 nan 4.340 nan 0.000 0.208 120 L C 2.356 179.113 176.870 -0.188 0.000 1.073 120 L CA 2.931 57.583 54.840 -0.314 0.000 0.745 120 L CB -0.130 41.629 42.059 -0.501 0.000 0.894 120 L HN -0.534 7.445 8.230 -0.419 0.000 0.432 121 F N -3.125 116.806 119.950 -0.033 0.000 2.163 121 F HA -0.392 nan 4.527 nan 0.000 0.297 121 F C 2.366 178.155 175.800 -0.018 0.000 1.094 121 F CA 3.123 61.110 58.000 -0.021 0.000 1.290 121 F CB -0.339 38.658 39.000 -0.005 0.000 1.017 121 F HN -0.497 7.389 8.300 -0.690 0.000 0.483 122 T N 1.748 116.383 114.554 0.135 0.000 2.788 122 T HA -0.362 nan 4.350 nan 0.000 0.268 122 T C 2.248 176.971 174.700 0.038 0.000 1.044 122 T CA 4.671 66.815 62.100 0.074 0.000 1.139 122 T CB -0.740 68.155 68.868 0.045 0.000 0.867 122 T HN 0.359 8.654 8.240 0.092 0.000 0.454 123 A N 1.216 124.045 122.820 0.016 0.000 2.019 123 A HA -0.139 nan 4.320 nan 0.000 0.219 123 A C 0.988 178.582 177.584 0.017 0.000 1.164 123 A CA 2.684 54.724 52.037 0.005 0.000 0.644 123 A CB -0.698 18.293 19.000 -0.015 0.000 0.805 123 A HN -0.160 7.989 8.150 -0.000 0.000 0.449 124 K N -4.155 116.267 120.400 0.037 0.000 2.426 124 K HA -0.005 nan 4.320 nan 0.000 0.193 124 K C -0.074 176.545 176.600 0.032 0.000 1.028 124 K CA -0.501 55.809 56.287 0.039 0.000 1.047 124 K CB 0.286 32.823 32.500 0.061 0.000 0.821 124 K HN -0.604 7.541 8.250 0.055 0.138 0.513 125 G N -2.795 106.023 108.800 0.030 0.000 2.144 125 G HA2 -0.350 nan 3.960 nan 0.000 0.218 125 G HA3 -0.350 nan 3.960 nan 0.000 0.218 125 G C -0.825 174.072 174.900 -0.006 0.000 0.988 125 G CA -0.188 44.918 45.100 0.010 0.000 0.659 125 G HN -0.389 7.733 8.290 0.038 0.191 0.522 126 A N 0.262 123.094 122.820 0.020 0.000 2.302 126 A HA 0.428 nan 4.320 nan 0.000 0.285 126 A C -0.816 176.754 177.584 -0.024 0.000 1.105 126 A CA -0.903 51.127 52.037 -0.012 0.000 0.816 126 A CB 0.955 19.976 19.000 0.036 0.000 1.067 126 A HN -0.504 7.681 8.150 0.058 0.000 0.489 127 K N 1.983 122.309 120.400 -0.124 0.000 2.253 127 K HA 0.234 nan 4.320 nan 0.000 0.277 127 K C -1.366 175.282 176.600 0.080 0.000 1.053 127 K CA -0.872 55.372 56.287 -0.072 0.000 0.892 127 K CB 1.095 33.438 32.500 -0.262 0.000 1.102 127 K HN 0.655 8.657 8.250 -0.242 0.103 0.469 128 V N 4.804 124.801 119.914 0.139 0.000 2.472 128 V HA 0.661 nan 4.120 nan 0.000 0.290 128 V C -1.176 175.048 176.094 0.216 0.000 1.037 128 V CA -0.914 61.504 62.300 0.197 0.000 0.908 128 V CB 1.617 33.578 31.823 0.229 0.000 0.985 128 V HN 0.560 8.820 8.190 0.118 0.000 0.454 129 I N 4.806 125.523 120.570 0.245 0.000 2.468 129 I HA 0.502 nan 4.170 nan 0.000 0.284 129 I C -1.322 174.964 176.117 0.280 0.000 1.038 129 I CA -0.832 60.622 61.300 0.256 0.000 1.083 129 I CB 2.136 40.303 38.000 0.279 0.000 1.223 129 I HN 0.575 8.931 8.210 0.244 0.000 0.443 130 L N 6.818 128.221 121.223 0.300 0.000 2.326 130 L HA 0.541 nan 4.340 nan 0.000 0.278 130 L C -1.502 175.604 176.870 0.394 0.000 1.092 130 L CA -0.731 54.319 54.840 0.350 0.000 0.810 130 L CB 0.601 42.873 42.059 0.354 0.000 1.153 130 L HN 0.586 8.991 8.230 0.292 0.000 0.439 131 S N 1.077 117.017 115.700 0.399 0.000 2.521 131 S HA 0.529 nan 4.470 nan 0.000 0.295 131 S C -1.306 173.565 174.600 0.451 0.000 1.098 131 S CA -2.319 56.110 58.200 0.381 0.000 0.999 131 S CB 1.806 65.292 63.200 0.476 0.000 1.034 131 S HN 0.692 9.235 8.310 0.389 0.000 0.483 132 S N 5.942 121.908 115.700 0.443 0.000 2.576 132 S HA -0.006 nan 4.470 nan 0.000 0.276 132 S C -0.389 174.460 174.600 0.414 0.000 1.339 132 S CA 0.139 58.617 58.200 0.465 0.000 1.039 132 S CB 1.002 64.474 63.200 0.454 0.000 0.902 132 S HN -0.214 8.278 8.310 0.302 0.000 0.516 133 Q N 1.236 121.255 119.800 0.365 0.000 2.474 133 Q HA -0.120 nan 4.340 nan 0.000 0.256 133 Q C 0.155 176.343 176.000 0.313 0.000 1.048 133 Q CA 0.240 56.226 55.803 0.304 0.000 0.922 133 Q CB 0.660 29.471 28.738 0.121 0.000 1.288 133 Q HN 0.136 8.611 8.270 0.343 0.000 0.484 134 T N -3.815 110.878 114.554 0.232 0.000 2.868 134 T HA 0.262 nan 4.350 nan 0.000 0.292 134 T C -1.030 173.759 174.700 0.149 0.000 1.028 134 T CA -2.575 59.541 62.100 0.026 0.000 1.059 134 T CB -0.398 68.459 68.868 -0.017 0.000 0.991 134 T HN 0.241 8.687 8.240 0.343 0.000 0.531 135 P HA 0.090 nan 4.420 nan 0.000 0.281 135 P C -1.246 176.078 177.300 0.039 0.000 1.249 135 P CA -0.826 62.020 63.100 -0.424 0.000 0.810 135 P CB 0.972 31.950 31.700 -1.203 0.000 1.008 136 N N -0.120 118.602 118.700 0.036 0.000 2.503 136 N HA -0.109 nan 4.740 nan 0.000 0.267 136 N C -0.009 175.283 175.510 -0.363 0.000 1.214 136 N CA -0.075 52.904 53.050 -0.119 0.000 0.959 136 N CB 0.883 39.175 38.487 -0.324 0.000 1.142 136 N HN 0.084 8.511 8.380 0.079 0.000 0.455 137 N N 1.522 119.723 118.700 -0.831 0.000 2.182 137 N HA -0.146 nan 4.740 nan 0.000 0.283 137 N C 0.347 175.604 175.510 -0.421 0.000 1.380 137 N CA -0.504 51.994 53.050 -0.920 0.000 0.874 137 N CB 0.691 38.441 38.487 -1.229 0.000 1.190 137 N HN -0.082 7.655 8.380 -1.071 0.000 0.494 138 P HA 0.007 nan 4.420 nan 0.000 0.241 138 P C -0.106 176.918 177.300 -0.460 0.000 1.191 138 P CA 1.151 63.980 63.100 -0.452 0.000 0.771 138 P CB 0.193 31.549 31.700 -0.574 0.000 0.929 139 W N -2.080 119.133 121.300 -0.144 0.000 3.132 139 W HA 0.184 nan 4.660 nan 0.000 0.364 139 W C 0.965 177.432 176.519 -0.088 0.000 1.129 139 W CA -0.429 56.882 57.345 -0.057 0.000 1.815 139 W CB 0.289 29.738 29.460 -0.019 0.000 1.099 139 W HN -0.165 8.203 8.180 0.029 -0.171 0.605 140 E N 1.526 121.746 120.200 0.032 0.000 2.147 140 E HA -0.431 nan 4.350 nan 0.000 0.199 140 E C 0.925 177.552 176.600 0.045 0.000 1.005 140 E CA 3.139 59.547 56.400 0.012 0.000 0.810 140 E CB -0.197 29.478 29.700 -0.041 0.000 0.736 140 E HN -0.455 7.788 8.360 -0.077 0.071 0.460 141 T N -8.422 106.152 114.554 0.034 0.000 3.129 141 T HA 0.191 nan 4.350 nan 0.000 0.251 141 T C 1.218 175.969 174.700 0.085 0.000 1.117 141 T CA -0.274 61.849 62.100 0.040 0.000 1.034 141 T CB 0.043 68.913 68.868 0.003 0.000 0.968 141 T HN -0.021 8.200 8.240 0.000 0.019 0.526 142 G N 1.336 110.234 108.800 0.164 0.000 2.254 142 G HA2 -0.266 nan 3.960 nan 0.000 0.225 142 G HA3 -0.266 nan 3.960 nan 0.000 0.225 142 G C -1.246 173.872 174.900 0.363 0.000 1.003 142 G CA 0.384 45.611 45.100 0.212 0.000 0.622 142 G HN 0.388 8.605 8.290 0.194 0.190 0.507 143 T N -2.712 112.007 114.554 0.275 0.000 2.916 143 T HA 0.295 nan 4.350 nan 0.000 0.292 143 T C -1.676 172.929 174.700 -0.158 0.000 1.055 143 T CA -2.469 59.757 62.100 0.210 0.000 1.009 143 T CB 2.942 71.861 68.868 0.084 0.000 1.118 143 T HN -0.866 7.382 8.240 0.155 0.085 0.497 144 F N 2.685 122.163 119.950 -0.785 0.000 2.467 144 F HA 0.029 nan 4.527 nan 0.000 0.362 144 F C -1.105 174.389 175.800 -0.511 0.000 1.090 144 F CA 0.065 57.399 58.000 -1.111 0.000 1.202 144 F CB 0.884 39.087 39.000 -1.328 0.000 1.113 144 F HN -0.027 8.080 8.300 -0.322 0.000 0.541 145 V N 9.706 128.953 119.914 -1.112 0.000 2.407 145 V HA 0.098 nan 4.120 nan 0.000 0.291 145 V C -1.645 173.881 176.094 -0.947 0.000 1.018 145 V CA -0.979 60.873 62.300 -0.746 0.000 0.842 145 V CB 1.790 33.356 31.823 -0.428 0.000 0.996 145 V HN 0.282 7.671 8.190 -1.336 0.000 0.426 146 N N 8.081 126.430 118.700 -0.584 0.000 2.527 146 N HA 0.096 nan 4.740 nan 0.000 0.236 146 N C -0.830 174.639 175.510 -0.069 0.000 0.999 146 N CA 0.065 52.945 53.050 -0.284 0.000 0.935 146 N CB 0.484 38.978 38.487 0.011 0.000 1.132 146 N HN 0.443 8.596 8.380 -0.378 0.000 0.511 147 S N 5.728 121.445 115.700 0.028 0.000 2.524 147 S HA 0.297 nan 4.470 nan 0.000 0.227 147 S C -1.819 172.783 174.600 0.002 0.000 1.304 147 S CA -2.853 55.348 58.200 0.002 0.000 1.185 147 S CB 1.323 64.480 63.200 -0.072 0.000 1.104 147 S HN 0.072 8.425 8.310 0.072 0.000 0.475 148 P HA 0.053 nan 4.420 nan 0.000 0.272 148 P C -0.647 176.235 177.300 -0.697 0.000 1.223 148 P CA 0.036 62.542 63.100 -0.990 0.000 0.784 148 P CB 0.745 31.819 31.700 -1.042 0.000 0.923 149 T N -3.792 110.281 114.554 -0.801 0.000 2.881 149 T HA 0.292 nan 4.350 nan 0.000 0.278 149 T C 1.616 175.919 174.700 -0.662 0.000 0.982 149 T CA -1.815 59.963 62.100 -0.536 0.000 0.989 149 T CB 1.924 70.594 68.868 -0.330 0.000 1.058 149 T HN -0.215 7.325 8.240 -1.166 0.000 0.529 150 R N -0.736 119.262 120.500 -0.836 0.000 2.148 150 R HA -0.186 nan 4.340 nan 0.000 0.227 150 R C 1.708 177.165 176.300 -1.405 0.000 1.103 150 R CA 2.430 57.850 56.100 -1.133 0.000 0.983 150 R CB -0.421 29.077 30.300 -1.337 0.000 0.874 150 R HN 0.602 8.397 8.270 -0.792 0.000 0.451 151 F N -3.533 115.921 119.950 -0.827 0.000 2.451 151 F HA -0.179 nan 4.527 nan 0.000 0.299 151 F C 1.581 177.169 175.800 -0.355 0.000 1.101 151 F CA 2.750 60.293 58.000 -0.762 0.000 1.436 151 F CB -0.549 37.970 39.000 -0.802 0.000 1.074 151 F HN -0.713 6.832 8.300 -1.206 0.032 0.553 152 V N -0.283 119.469 119.914 -0.271 0.000 2.307 152 V HA -0.443 nan 4.120 nan 0.000 0.245 152 V C 1.751 177.832 176.094 -0.022 0.000 1.045 152 V CA 4.680 66.901 62.300 -0.131 0.000 1.024 152 V CB -0.640 30.910 31.823 -0.455 0.000 0.651 152 V HN -0.401 7.356 8.190 -0.467 0.153 0.449 153 E N -0.485 119.626 120.200 -0.148 0.000 2.107 153 E HA -0.280 nan 4.350 nan 0.000 0.191 153 E C 2.073 178.741 176.600 0.113 0.000 0.982 153 E CA 3.092 59.459 56.400 -0.055 0.000 0.809 153 E CB -0.131 29.511 29.700 -0.096 0.000 0.756 153 E HN -0.506 7.669 8.360 -0.308 0.000 0.459 154 Y N -1.169 119.107 120.300 -0.040 0.000 2.207 154 Y HA -0.329 nan 4.550 nan 0.000 0.287 154 Y C 2.180 178.246 175.900 0.277 0.000 1.156 154 Y CA 1.051 59.219 58.100 0.113 0.000 1.182 154 Y CB -1.101 37.446 38.460 0.144 0.000 0.979 154 Y HN -0.042 8.209 8.280 -0.048 0.000 0.521 155 A N -2.079 121.051 122.820 0.516 0.000 1.930 155 A HA -0.310 nan 4.320 nan 0.000 0.217 155 A C 1.996 179.639 177.584 0.099 0.000 1.175 155 A CA 3.059 55.383 52.037 0.479 0.000 0.627 155 A CB -0.963 18.409 19.000 0.619 0.000 0.815 155 A HN -0.301 8.096 8.150 0.435 0.014 0.443 156 E N -0.335 119.705 120.200 -0.267 0.000 2.072 156 E HA -0.281 nan 4.350 nan 0.000 0.191 156 E C 2.127 178.543 176.600 -0.306 0.000 0.985 156 E CA 2.721 58.611 56.400 -0.850 0.000 0.801 156 E CB 0.074 29.255 29.700 -0.865 0.000 0.750 156 E HN -0.819 7.385 8.360 -0.091 0.101 0.452 157 L N -0.684 120.475 121.223 -0.105 0.000 2.017 157 L HA -0.306 nan 4.340 nan 0.000 0.208 157 L C 1.665 178.525 176.870 -0.015 0.000 1.073 157 L CA 3.187 58.003 54.840 -0.040 0.000 0.745 157 L CB -0.417 41.642 42.059 0.001 0.000 0.894 157 L HN 0.125 8.326 8.230 -0.049 0.000 0.432 158 A N -1.935 120.908 122.820 0.037 0.000 1.940 158 A HA -0.407 nan 4.320 nan 0.000 0.219 158 A C 1.727 179.333 177.584 0.036 0.000 1.176 158 A CA 3.181 55.243 52.037 0.041 0.000 0.631 158 A CB -0.991 18.059 19.000 0.084 0.000 0.814 158 A HN 0.215 8.419 8.150 0.090 0.000 0.446 159 A N -2.246 120.603 122.820 0.049 0.000 1.930 159 A HA -0.291 nan 4.320 nan 0.000 0.217 159 A C 2.062 179.672 177.584 0.043 0.000 1.175 159 A CA 2.898 54.983 52.037 0.081 0.000 0.627 159 A CB -0.841 18.251 19.000 0.155 0.000 0.815 159 A HN -0.282 7.873 8.150 0.028 0.011 0.443 160 E N -0.969 119.232 120.200 0.001 0.000 2.031 160 E HA -0.288 nan 4.350 nan 0.000 0.193 160 E C 2.635 179.236 176.600 0.000 0.000 0.994 160 E CA 2.933 59.333 56.400 -0.002 0.000 0.800 160 E CB 0.148 29.833 29.700 -0.025 0.000 0.752 160 E HN -0.578 7.667 8.360 -0.030 0.097 0.447 161 V N -0.243 119.665 119.914 -0.009 0.000 2.343 161 V HA -0.273 nan 4.120 nan 0.000 0.247 161 V C 1.601 177.688 176.094 -0.012 0.000 1.051 161 V CA 2.854 65.144 62.300 -0.016 0.000 1.036 161 V CB -0.188 31.617 31.823 -0.029 0.000 0.654 161 V HN -0.130 8.052 8.190 -0.013 0.000 0.451 162 A N -3.682 119.135 122.820 -0.004 0.000 2.167 162 A HA 0.030 nan 4.320 nan 0.000 0.214 162 A C 0.466 178.059 177.584 0.014 0.000 1.151 162 A CA 0.580 52.615 52.037 -0.003 0.000 0.735 162 A CB 0.479 19.479 19.000 0.001 0.000 0.802 162 A HN -0.070 8.082 8.150 0.002 0.000 0.467 163 G N -2.841 105.973 108.800 0.024 0.000 2.198 163 G HA2 -0.294 nan 3.960 nan 0.000 0.257 163 G HA3 -0.294 nan 3.960 nan 0.000 0.257 163 G C -0.300 174.631 174.900 0.053 0.000 1.042 163 G CA 0.295 45.415 45.100 0.033 0.000 0.791 163 G HN -0.492 7.651 8.290 0.022 0.160 0.502 164 V N -6.314 113.645 119.914 0.074 0.000 3.229 164 V HA 0.779 nan 4.120 nan 0.000 0.310 164 V C -1.132 175.041 176.094 0.133 0.000 1.206 164 V CA -2.767 59.594 62.300 0.102 0.000 1.051 164 V CB 2.700 34.594 31.823 0.119 0.000 1.183 164 V HN -0.562 7.671 8.190 0.072 0.000 0.466 165 E N 0.159 120.452 120.200 0.156 0.000 2.319 165 E HA 0.246 nan 4.350 nan 0.000 0.268 165 E C -1.635 175.117 176.600 0.253 0.000 1.050 165 E CA -0.493 56.012 56.400 0.176 0.000 0.878 165 E CB 2.104 31.891 29.700 0.145 0.000 1.066 165 E HN -0.220 8.233 8.360 0.154 0.000 0.406 166 Y N 0.912 121.270 120.300 0.097 0.000 2.409 166 Y HA 0.565 nan 4.550 nan 0.000 0.343 166 Y C -1.690 174.260 175.900 0.085 0.000 0.973 166 Y CA -1.138 57.032 58.100 0.116 0.000 1.064 166 Y CB 2.065 40.593 38.460 0.115 0.000 1.207 166 Y HN -0.004 8.437 8.280 0.269 0.000 0.452 167 V N 9.115 128.692 119.914 -0.561 0.000 2.443 167 V HA 0.152 nan 4.120 nan 0.000 0.293 167 V C -1.389 174.256 176.094 -0.748 0.000 1.021 167 V CA -0.909 61.050 62.300 -0.568 0.000 0.848 167 V CB 2.454 34.037 31.823 -0.401 0.000 0.998 167 V HN 0.389 8.347 8.190 -0.388 0.000 0.424 168 D N 8.253 128.292 120.400 -0.601 0.000 2.545 168 D HA 0.010 nan 4.640 nan 0.000 0.227 168 D C 0.194 176.593 176.300 0.164 0.000 1.150 168 D CA -0.895 53.001 54.000 -0.173 0.000 1.046 168 D CB -0.778 40.096 40.800 0.122 0.000 1.098 168 D HN 0.444 8.541 8.370 -0.455 0.000 0.502 169 H N 5.645 124.730 119.070 0.026 0.000 2.387 169 H HA -0.307 nan 4.556 nan 0.000 0.299 169 H C 1.387 176.770 175.328 0.091 0.000 1.090 169 H CA 2.690 58.765 56.048 0.046 0.000 1.332 169 H CB 0.658 30.472 29.762 0.087 0.000 1.386 169 H HN -0.139 8.201 8.280 0.171 0.043 0.516 170 W N -0.786 120.551 121.300 0.061 0.000 2.317 170 W HA -0.409 nan 4.660 nan 0.000 0.318 170 W C 1.352 177.862 176.519 -0.015 0.000 1.227 170 W CA 4.214 61.547 57.345 -0.020 0.000 1.269 170 W CB -0.207 29.270 29.460 0.028 0.000 1.155 170 W HN -0.035 8.397 8.180 0.443 0.014 0.484 171 S N -0.367 115.506 115.700 0.289 0.000 2.368 171 S HA -0.410 nan 4.470 nan 0.000 0.225 171 S C 2.245 176.756 174.600 -0.148 0.000 1.030 171 S CA 3.470 61.732 58.200 0.104 0.000 0.999 171 S CB -0.002 63.276 63.200 0.130 0.000 0.844 171 S HN -0.677 8.173 8.310 0.463 -0.262 0.459 172 Y N 0.731 120.990 120.300 -0.068 0.000 2.242 172 Y HA -0.339 nan 4.550 nan 0.000 0.291 172 Y C 2.249 178.027 175.900 -0.204 0.000 1.137 172 Y CA 4.213 62.244 58.100 -0.114 0.000 1.181 172 Y CB -0.065 38.327 38.460 -0.113 0.000 0.989 172 Y HN -0.661 7.788 8.280 0.281 0.000 0.527 173 V N -0.028 119.769 119.914 -0.195 0.000 2.379 173 V HA -0.487 nan 4.120 nan 0.000 0.245 173 V C 1.884 177.635 176.094 -0.572 0.000 1.044 173 V CA 4.156 66.155 62.300 -0.502 0.000 1.036 173 V CB -1.039 30.354 31.823 -0.716 0.000 0.664 173 V HN -0.106 7.994 8.190 -0.149 0.000 0.453 174 D N -1.522 118.605 120.400 -0.457 0.000 2.178 174 D HA -0.223 nan 4.640 nan 0.000 0.202 174 D C 2.437 178.731 176.300 -0.010 0.000 0.974 174 D CA 3.251 57.138 54.000 -0.190 0.000 0.841 174 D CB -0.279 40.349 40.800 -0.287 0.000 0.953 174 D HN -0.091 7.967 8.370 -0.520 0.000 0.478 175 S N 0.202 115.829 115.700 -0.121 0.000 2.355 175 S HA -0.220 nan 4.470 nan 0.000 0.222 175 S C 2.154 176.706 174.600 -0.079 0.000 1.031 175 S CA 3.655 61.778 58.200 -0.129 0.000 0.993 175 S CB 0.015 63.092 63.200 -0.205 0.000 0.859 175 S HN -0.270 7.909 8.310 -0.186 0.020 0.453 176 I N 2.550 123.087 120.570 -0.054 0.000 2.315 176 I HA -0.327 nan 4.170 nan 0.000 0.248 176 I C 1.391 177.625 176.117 0.196 0.000 1.117 176 I CA 2.001 63.321 61.300 0.033 0.000 1.404 176 I CB -0.127 37.880 38.000 0.012 0.000 1.071 176 I HN -0.673 7.472 8.210 -0.108 0.000 0.419 177 Y N -1.693 118.681 120.300 0.124 0.000 2.224 177 Y HA -0.408 nan 4.550 nan 0.000 0.289 177 Y C 2.847 178.960 175.900 0.354 0.000 1.146 177 Y CA 0.906 59.179 58.100 0.289 0.000 1.182 177 Y CB -1.018 37.658 38.460 0.361 0.000 0.983 177 Y HN 0.134 8.479 8.280 0.107 0.000 0.524 178 E N -1.047 119.250 120.200 0.162 0.000 2.077 178 E HA -0.357 nan 4.350 nan 0.000 0.193 178 E C 0.992 177.623 176.600 0.052 0.000 0.989 178 E CA 2.875 59.101 56.400 -0.289 0.000 0.800 178 E CB 0.128 29.252 29.700 -0.960 0.000 0.746 178 E HN -0.355 8.045 8.360 0.083 0.010 0.452 179 T N -5.219 109.357 114.554 0.036 0.000 3.023 179 T HA -0.090 nan 4.350 nan 0.000 0.266 179 T C 1.546 176.280 174.700 0.056 0.000 1.093 179 T CA 1.735 63.856 62.100 0.036 0.000 1.129 179 T CB -0.251 68.625 68.868 0.013 0.000 0.899 179 T HN -0.526 7.643 8.240 0.023 0.084 0.491 180 L N -0.183 121.106 121.223 0.109 0.000 2.156 180 L HA -0.103 nan 4.340 nan 0.000 0.208 180 L C 0.591 177.381 176.870 -0.134 0.000 1.095 180 L CA 1.276 56.138 54.840 0.038 0.000 0.770 180 L CB 0.409 42.548 42.059 0.132 0.000 0.914 180 L HN -0.392 7.815 8.230 0.194 0.140 0.439 181 G N -4.224 104.440 108.800 -0.227 0.000 2.662 181 G HA2 -0.343 nan 3.960 nan 0.000 0.686 181 G HA3 -0.343 nan 3.960 nan 0.000 0.686 181 G C -0.723 173.359 174.900 -1.363 0.000 1.271 181 G CA -0.754 43.929 45.100 -0.696 0.000 0.816 181 G HN -0.801 7.506 8.290 0.029 0.000 0.608 182 N N 0.265 117.918 118.700 -1.744 0.000 2.025 182 N HA -0.406 nan 4.740 nan 0.000 0.194 182 N C 1.806 176.945 175.510 -0.619 0.000 1.044 182 N CA 3.088 55.357 53.050 -1.302 0.000 0.851 182 N CB -0.223 37.831 38.487 -0.720 0.000 1.036 182 N HN 0.335 7.794 8.380 -1.536 0.000 0.422 183 A N -3.177 119.380 122.820 -0.439 0.000 1.883 183 A HA -0.214 nan 4.320 nan 0.000 0.217 183 A C 2.552 179.944 177.584 -0.320 0.000 1.186 183 A CA 3.165 55.029 52.037 -0.288 0.000 0.624 183 A CB -1.134 17.735 19.000 -0.218 0.000 0.822 183 A HN 0.311 8.193 8.150 -0.447 0.000 0.444 184 T N 0.703 115.021 114.554 -0.394 0.000 2.737 184 T HA -0.271 nan 4.350 nan 0.000 0.265 184 T C 2.145 176.384 174.700 -0.768 0.000 1.038 184 T CA 4.013 65.819 62.100 -0.490 0.000 1.144 184 T CB -0.314 68.319 68.868 -0.392 0.000 0.866 184 T HN -0.161 7.837 8.240 -0.403 0.000 0.434 185 V N 1.160 120.714 119.914 -0.600 0.000 2.427 185 V HA -0.376 nan 4.120 nan 0.000 0.248 185 V C 2.350 178.348 176.094 -0.161 0.000 1.051 185 V CA 3.996 66.021 62.300 -0.458 0.000 1.048 185 V CB -0.868 30.850 31.823 -0.176 0.000 0.666 185 V HN -0.164 7.691 8.190 -0.557 0.000 0.456 186 N N -0.151 118.467 118.700 -0.138 0.000 2.223 186 N HA -0.232 nan 4.740 nan 0.000 0.185 186 N C 2.381 177.907 175.510 0.027 0.000 1.016 186 N CA 3.276 56.342 53.050 0.027 0.000 0.863 186 N CB -0.277 38.196 38.487 -0.022 0.000 0.983 186 N HN 0.135 8.350 8.380 -0.257 0.011 0.429 187 S N -0.064 115.550 115.700 -0.143 0.000 2.474 187 S HA -0.195 nan 4.470 nan 0.000 0.235 187 S C 1.006 175.605 174.600 -0.002 0.000 0.997 187 S CA 2.277 60.417 58.200 -0.101 0.000 0.949 187 S CB -0.355 62.741 63.200 -0.172 0.000 0.766 187 S HN -0.676 7.348 8.310 -0.276 0.120 0.517 188 Y N -1.897 118.354 120.300 -0.083 0.000 2.516 188 Y HA -0.165 nan 4.550 nan 0.000 0.291 188 Y C -0.247 175.346 175.900 -0.511 0.000 1.131 188 Y CA 0.406 58.327 58.100 -0.299 0.000 1.281 188 Y CB 0.806 39.000 38.460 -0.444 0.000 1.013 188 Y HN -0.681 7.320 8.280 -0.181 0.171 0.554 189 F N -0.774 119.260 119.950 0.140 0.000 2.319 189 F HA 0.387 nan 4.527 nan 0.000 0.356 189 F C -1.378 174.471 175.800 0.083 0.000 1.100 189 F CA -2.756 55.310 58.000 0.110 0.000 1.220 189 F CB -0.404 38.651 39.000 0.092 0.000 1.506 189 F HN -0.571 7.720 8.300 0.256 0.163 0.512 190 P HA -0.144 nan 4.420 nan 0.000 0.218 190 P C -0.385 176.983 177.300 0.113 0.000 1.149 190 P CA 1.900 65.067 63.100 0.111 0.000 0.817 190 P CB 0.379 32.123 31.700 0.072 0.000 0.785 191 I N -7.243 113.412 120.570 0.141 0.000 4.526 191 I HA 0.209 nan 4.170 nan 0.000 0.330 191 I C -0.872 175.315 176.117 0.118 0.000 1.323 191 I CA -0.229 61.138 61.300 0.112 0.000 1.218 191 I CB 1.386 39.439 38.000 0.088 0.000 1.233 191 I HN 0.019 8.337 8.210 0.180 0.000 0.430 192 D N -0.605 119.900 120.400 0.174 0.000 2.838 192 D HA 0.033 nan 4.640 nan 0.000 0.334 192 D C -1.200 175.216 176.300 0.192 0.000 1.315 192 D CA -0.537 53.527 54.000 0.105 0.000 0.917 192 D CB 0.843 41.697 40.800 0.091 0.000 1.435 192 D HN -0.553 7.963 8.370 0.243 0.000 0.517 193 H N -5.592 113.511 119.070 0.054 0.000 2.519 193 H HA 0.329 nan 4.556 nan 0.000 0.289 193 H C -0.340 174.913 175.328 -0.126 0.000 1.040 193 H CA -0.668 55.304 56.048 -0.127 0.000 1.165 193 H CB 0.073 29.723 29.762 -0.186 0.000 1.462 193 H HN 0.010 8.138 8.280 -0.252 0.000 0.555 194 T N 1.816 116.552 114.554 0.303 0.000 3.138 194 T HA 0.146 nan 4.350 nan 0.000 0.245 194 T C -0.101 174.636 174.700 0.061 0.000 0.982 194 T CA 1.924 64.074 62.100 0.083 0.000 1.134 194 T CB 1.436 70.124 68.868 -0.300 0.000 1.032 194 T HN -0.033 8.606 8.240 0.266 -0.239 0.442 195 H N 3.127 122.379 119.070 0.303 0.000 2.690 195 H HA 0.064 nan 4.556 nan 0.000 0.314 195 H C -0.540 174.803 175.328 0.026 0.000 1.069 195 H CA 0.151 56.287 56.048 0.147 0.000 1.436 195 H CB 0.682 30.498 29.762 0.090 0.000 1.462 195 H HN 0.045 8.703 8.280 -0.009 -0.383 0.511 196 T N 1.548 116.095 114.554 -0.012 0.000 2.909 196 T HA 0.235 nan 4.350 nan 0.000 0.286 196 T C 0.050 174.685 174.700 -0.108 0.000 1.002 196 T CA -1.945 59.997 62.100 -0.263 0.000 1.074 196 T CB 1.310 70.020 68.868 -0.263 0.000 0.984 196 T HN 0.156 8.445 8.240 0.082 0.000 0.495 197 S N 2.676 118.291 115.700 -0.142 0.000 2.617 197 S HA 0.379 nan 4.470 nan 0.000 0.259 197 S C -0.085 174.459 174.600 -0.093 0.000 1.301 197 S CA -1.190 56.976 58.200 -0.056 0.000 0.984 197 S CB -1.030 62.161 63.200 -0.016 0.000 0.954 197 S HN 0.251 8.428 8.310 -0.222 0.000 0.572 198 P HA -0.181 nan 4.420 nan 0.000 0.216 198 P C 0.674 177.785 177.300 -0.315 0.000 1.150 198 P CA 3.344 66.392 63.100 -0.087 0.000 0.843 198 P CB -0.280 31.452 31.700 0.054 0.000 0.787 199 A N -3.569 119.125 122.820 -0.209 0.000 1.898 199 A HA -0.144 nan 4.320 nan 0.000 0.216 199 A C 2.275 179.525 177.584 -0.557 0.000 1.181 199 A CA 2.825 54.712 52.037 -0.251 0.000 0.620 199 A CB -0.788 18.203 19.000 -0.015 0.000 0.819 199 A HN -0.223 7.848 8.150 -0.106 0.015 0.442 200 G N -2.503 105.864 108.800 -0.722 0.000 2.408 200 G HA2 -0.357 nan 3.960 nan 0.000 0.217 200 G HA3 -0.357 nan 3.960 nan 0.000 0.217 200 G C 0.785 175.386 174.900 -0.499 0.000 1.150 200 G CA 1.392 45.886 45.100 -1.009 0.000 0.776 200 G HN -0.556 7.471 8.290 -0.438 0.000 0.542 201 A N 1.738 124.334 122.820 -0.373 0.000 1.930 201 A HA -0.241 nan 4.320 nan 0.000 0.217 201 A C 1.736 179.136 177.584 -0.306 0.000 1.175 201 A CA 2.943 54.856 52.037 -0.207 0.000 0.627 201 A CB -0.658 18.305 19.000 -0.062 0.000 0.815 201 A HN 0.188 8.027 8.150 -0.381 0.082 0.443 202 E N -1.223 118.600 120.200 -0.628 0.000 2.051 202 E HA -0.288 nan 4.350 nan 0.000 0.192 202 E C 2.248 178.758 176.600 -0.150 0.000 0.991 202 E CA 2.714 58.874 56.400 -0.400 0.000 0.799 202 E CB -0.232 29.242 29.700 -0.377 0.000 0.748 202 E HN -0.476 7.435 8.360 -0.748 0.000 0.449 203 V N 0.221 120.003 119.914 -0.221 0.000 2.343 203 V HA -0.388 nan 4.120 nan 0.000 0.247 203 V C 2.102 178.114 176.094 -0.136 0.000 1.051 203 V CA 4.491 66.706 62.300 -0.142 0.000 1.036 203 V CB -0.662 31.056 31.823 -0.175 0.000 0.654 203 V HN -0.393 7.587 8.190 -0.350 0.000 0.451 204 V N -1.032 118.788 119.914 -0.157 0.000 2.343 204 V HA -0.442 nan 4.120 nan 0.000 0.247 204 V C 1.862 177.868 176.094 -0.146 0.000 1.051 204 V CA 4.412 66.608 62.300 -0.174 0.000 1.036 204 V CB -1.397 30.331 31.823 -0.158 0.000 0.654 204 V HN -0.036 8.043 8.190 -0.184 0.000 0.451 205 A N -1.030 121.774 122.820 -0.028 0.000 1.898 205 A HA -0.341 nan 4.320 nan 0.000 0.216 205 A C 2.009 179.516 177.584 -0.128 0.000 1.181 205 A CA 3.551 55.624 52.037 0.060 0.000 0.620 205 A CB -0.782 18.446 19.000 0.381 0.000 0.819 205 A HN 0.158 8.324 8.150 0.026 0.000 0.442 206 E N -1.179 118.919 120.200 -0.169 0.000 2.110 206 E HA -0.405 nan 4.350 nan 0.000 0.193 206 E C 2.402 178.696 176.600 -0.509 0.000 0.988 206 E CA 2.891 59.026 56.400 -0.442 0.000 0.804 206 E CB -0.155 29.465 29.700 -0.133 0.000 0.745 206 E HN -0.044 8.275 8.360 -0.067 0.000 0.458 207 A N -0.717 121.938 122.820 -0.276 0.000 1.969 207 A HA -0.200 nan 4.320 nan 0.000 0.218 207 A C 1.770 179.155 177.584 -0.333 0.000 1.169 207 A CA 2.888 54.800 52.037 -0.207 0.000 0.635 207 A CB -0.819 18.122 19.000 -0.098 0.000 0.810 207 A HN -0.130 7.802 8.150 -0.200 0.098 0.445 208 F N -0.086 119.479 119.950 -0.642 0.000 2.102 208 F HA -0.352 nan 4.527 nan 0.000 0.298 208 F C 1.210 176.598 175.800 -0.687 0.000 1.105 208 F CA 3.543 60.974 58.000 -0.949 0.000 1.239 208 F CB 0.359 38.538 39.000 -1.368 0.000 0.991 208 F HN -0.600 7.398 8.300 -0.329 0.104 0.474 209 L N -2.021 118.841 121.223 -0.601 0.000 2.131 209 L HA -0.528 nan 4.340 nan 0.000 0.210 209 L C 1.890 178.309 176.870 -0.752 0.000 1.092 209 L CA 2.945 57.355 54.840 -0.715 0.000 0.759 209 L CB -0.683 40.824 42.059 -0.920 0.000 0.903 209 L HN -0.221 7.722 8.230 -0.479 0.000 0.435 210 K N -0.431 119.518 120.400 -0.752 0.000 2.026 210 K HA -0.356 nan 4.320 nan 0.000 0.208 210 K C 1.840 178.027 176.600 -0.689 0.000 1.048 210 K CA 2.650 58.643 56.287 -0.490 0.000 0.929 210 K CB -0.634 31.707 32.500 -0.265 0.000 0.713 210 K HN 0.095 7.778 8.250 -0.776 0.101 0.439 211 A N -1.361 120.792 122.820 -1.112 0.000 1.908 211 A HA -0.241 nan 4.320 nan 0.000 0.218 211 A C 2.264 179.344 177.584 -0.840 0.000 1.181 211 A CA 3.173 54.321 52.037 -1.481 0.000 0.627 211 A CB -0.865 17.356 19.000 -1.299 0.000 0.818 211 A HN -0.307 7.260 8.150 -0.971 0.000 0.445 212 V N -0.905 118.545 119.914 -0.773 0.000 2.295 212 V HA -0.462 nan 4.120 nan 0.000 0.246 212 V C 2.156 178.056 176.094 -0.324 0.000 1.049 212 V CA 4.567 66.544 62.300 -0.539 0.000 1.024 212 V CB -0.609 30.894 31.823 -0.534 0.000 0.648 212 V HN -0.228 7.340 8.190 -0.901 0.081 0.447 213 V N -1.042 118.702 119.914 -0.283 0.000 2.358 213 V HA -0.364 nan 4.120 nan 0.000 0.246 213 V C 1.861 177.880 176.094 -0.125 0.000 1.047 213 V CA 3.787 65.999 62.300 -0.147 0.000 1.035 213 V CB -0.938 30.842 31.823 -0.072 0.000 0.658 213 V HN -0.279 7.700 8.190 -0.352 0.000 0.452 214 c N -0.949 117.550 118.600 -0.169 0.000 2.429 214 c HA -0.212 nan 4.570 nan 0.000 0.277 214 c C 2.369 176.421 174.090 -0.063 0.000 1.262 214 c CA 2.611 58.890 56.329 -0.083 0.000 1.733 214 c CB -0.997 41.494 42.510 -0.031 0.000 2.010 214 c HN 0.051 8.121 8.230 -0.266 0.000 0.483 215 T N -5.215 109.263 114.554 -0.126 0.000 3.067 215 T HA 0.109 nan 4.350 nan 0.000 0.257 215 T C 1.412 176.079 174.700 -0.054 0.000 1.105 215 T CA 0.519 62.575 62.100 -0.073 0.000 1.104 215 T CB 0.442 69.250 68.868 -0.099 0.000 0.925 215 T HN -0.042 8.061 8.240 -0.228 0.000 0.498 216 G N 2.106 110.862 108.800 -0.074 0.000 2.137 216 G HA2 -0.346 nan 3.960 nan 0.000 0.237 216 G HA3 -0.346 nan 3.960 nan 0.000 0.237 216 G C -0.052 174.828 174.900 -0.034 0.000 1.002 216 G CA -0.124 44.951 45.100 -0.042 0.000 0.702 216 G HN -0.360 7.865 8.290 -0.109 0.000 0.515 217 T N 2.777 117.288 114.554 -0.071 0.000 2.946 217 T HA -0.082 nan 4.350 nan 0.000 0.312 217 T C 1.642 176.344 174.700 0.004 0.000 1.066 217 T CA 0.858 62.933 62.100 -0.042 0.000 1.138 217 T CB 0.229 69.026 68.868 -0.119 0.000 1.014 217 T HN -0.586 7.550 8.240 -0.122 0.031 0.544 218 S N 6.901 122.651 115.700 0.083 0.000 2.402 218 S HA -0.414 nan 4.470 nan 0.000 0.233 218 S C 1.804 176.499 174.600 0.158 0.000 1.030 218 S CA 3.149 61.444 58.200 0.159 0.000 1.003 218 S CB -0.182 63.173 63.200 0.257 0.000 0.813 218 S HN 0.468 9.324 8.310 0.097 -0.489 0.477 219 L N 2.362 123.601 121.223 0.026 0.000 2.261 219 L HA -0.209 nan 4.340 nan 0.000 0.216 219 L C 1.247 178.030 176.870 -0.144 0.000 1.114 219 L CA 1.824 56.500 54.840 -0.273 0.000 0.777 219 L CB -0.685 41.209 42.059 -0.276 0.000 0.910 219 L HN -0.339 7.888 8.230 0.050 0.033 0.440 220 K N -0.414 119.946 120.400 -0.066 0.000 2.127 220 K HA -0.410 nan 4.320 nan 0.000 0.208 220 K C 2.506 179.102 176.600 -0.006 0.000 1.047 220 K CA 2.708 58.971 56.287 -0.039 0.000 0.927 220 K CB -0.671 31.814 32.500 -0.024 0.000 0.716 220 K HN 0.063 8.124 8.250 -0.051 0.158 0.450 221 S N -2.198 113.515 115.700 0.022 0.000 2.474 221 S HA -0.128 nan 4.470 nan 0.000 0.235 221 S C 1.163 175.787 174.600 0.040 0.000 0.997 221 S CA 2.411 60.640 58.200 0.048 0.000 0.949 221 S CB 0.207 63.463 63.200 0.093 0.000 0.766 221 S HN -0.402 7.906 8.310 0.038 0.025 0.517 222 V N -6.600 113.316 119.914 0.003 0.000 3.176 222 V HA 0.425 nan 4.120 nan 0.000 0.332 222 V C -1.888 174.212 176.094 0.011 0.000 1.414 222 V CA -2.284 60.020 62.300 0.007 0.000 1.133 222 V CB -0.183 31.636 31.823 -0.007 0.000 1.088 222 V HN -0.169 7.852 8.190 -0.043 0.143 0.473 223 L N 2.107 123.341 121.223 0.018 0.000 2.319 223 L HA 0.259 nan 4.340 nan 0.000 0.280 223 L C 0.701 177.618 176.870 0.079 0.000 1.099 223 L CA 0.303 55.179 54.840 0.061 0.000 0.828 223 L CB 1.100 43.187 42.059 0.046 0.000 1.150 223 L HN -0.546 7.512 8.230 0.006 0.176 0.442 224 T N 3.188 117.814 114.554 0.120 0.000 3.067 224 T HA 0.010 nan 4.350 nan 0.000 0.261 224 T C 0.028 174.777 174.700 0.082 0.000 1.110 224 T CA 0.617 62.775 62.100 0.097 0.000 1.113 224 T CB 0.381 69.315 68.868 0.109 0.000 0.917 224 T HN 0.612 8.852 8.240 0.169 0.102 0.499 225 T N 0.771 115.384 114.554 0.098 0.000 2.840 225 T HA 0.157 nan 4.350 nan 0.000 0.317 225 T C -1.729 172.964 174.700 -0.013 0.000 1.401 225 T CA -0.119 61.979 62.100 -0.003 0.000 1.028 225 T CB 1.255 70.081 68.868 -0.070 0.000 1.317 225 T HN -0.356 7.938 8.240 0.158 0.041 0.495 226 T N 0.378 114.865 114.554 -0.113 0.000 3.145 226 T HA 0.221 nan 4.350 nan 0.000 0.281 226 T C -0.122 174.430 174.700 -0.246 0.000 1.003 226 T CA -0.176 61.908 62.100 -0.026 0.000 0.901 226 T CB 0.182 69.061 68.868 0.017 0.000 1.112 226 T HN -0.039 8.119 8.240 -0.136 0.000 0.535 227 S N 3.310 118.654 115.700 -0.593 0.000 3.072 227 S HA 0.002 nan 4.470 nan 0.000 0.306 227 S C -0.697 173.382 174.600 -0.868 0.000 1.207 227 S CA 0.295 58.174 58.200 -0.535 0.000 1.008 227 S CB -0.342 62.640 63.200 -0.362 0.000 1.390 227 S HN -0.610 7.276 8.310 -0.600 0.064 0.523 228 F N 5.026 124.928 119.950 -0.080 0.000 2.578 228 F HA 0.271 nan 4.527 nan 0.000 0.311 228 F C -1.015 174.755 175.800 -0.049 0.000 1.094 228 F CA -1.057 56.890 58.000 -0.089 0.000 0.923 228 F CB 3.634 42.550 39.000 -0.140 0.000 1.230 228 F HN -0.596 7.650 8.300 -0.090 0.000 0.450 229 E N 2.227 122.514 120.200 0.144 0.000 2.410 229 E HA -0.021 nan 4.350 nan 0.000 0.255 229 E C 0.113 176.767 176.600 0.091 0.000 1.194 229 E CA -0.252 56.200 56.400 0.087 0.000 0.955 229 E CB 0.467 30.209 29.700 0.070 0.000 0.988 229 E HN 0.373 8.830 8.360 0.161 0.000 0.461 230 G N -1.014 107.824 108.800 0.062 0.000 2.610 230 G HA2 -0.272 nan 3.960 nan 0.000 0.304 230 G HA3 -0.272 nan 3.960 nan 0.000 0.304 230 G C -1.852 173.082 174.900 0.056 0.000 1.309 230 G CA -0.537 44.596 45.100 0.055 0.000 0.906 230 G HN 0.062 8.381 8.290 0.049 0.000 0.521 231 T N -2.110 112.474 114.554 0.051 0.000 2.887 231 T HA 0.266 nan 4.350 nan 0.000 0.292 231 T C -0.484 174.274 174.700 0.097 0.000 1.087 231 T CA -1.605 60.526 62.100 0.051 0.000 1.009 231 T CB 2.161 71.036 68.868 0.012 0.000 1.203 231 T HN 0.154 8.414 8.240 0.034 0.000 0.518 232 c N 3.721 122.382 118.600 0.101 0.000 2.576 232 c HA 0.297 nan 4.570 nan 0.000 0.401 232 c C -0.538 173.581 174.090 0.048 0.000 1.314 232 c CA -0.751 55.680 56.329 0.171 0.000 1.855 232 c CB -1.795 40.788 42.510 0.123 0.000 2.537 232 c HN 0.270 8.540 8.230 0.068 0.000 0.578 233 L N 0.000 121.197 121.223 -0.043 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.677 54.840 -0.272 0.000 0.813 233 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 233 L HN 0.000 8.347 8.230 0.194 0.000 0.502