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 3b8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAATVVINR RALRHNLQRL RELAPASKMV AVVKANAYGH GLLETARTLP DATA SEQUENCE DADAFGVARL EEALRLRAGG ITKPVLLLEG FFDARDLPTI SAQHFHTAVH DATA SEQUENCE NEEQLAALEE ASLDEPVTVW MXLDTGMHRL GVRPEQAEAF YHRLTQCKNV DATA SEQUENCE RQPVNIVSHF ARADEPKCGA TEKQLAIFNT FCEGKPGQRS IAASGGILLW DATA SEQUENCE PQSHFDWVRP GIILYGVSPL KDRSTGADFG CQPVMSLTSS LIAVREHKAG DATA SEQUENCE EPVGYGGTWV SERDTRLGVV AMGYGDGYPR AAPSGTPVLV NGREVPIVGR DATA SEQUENCE VAMDMICVDL GPQAQDKAGD PVILWGEGLP VERIAEMTKV SAYELITRLT DATA SEQUENCE SRVAMKYVD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 Q N 1.392 121.168 119.800 -0.040 0.000 2.360 2 Q HA 0.707 5.047 4.340 0.001 0.000 0.254 2 Q C -0.665 175.300 176.000 -0.059 0.000 0.975 2 Q CA 0.124 55.899 55.803 -0.047 0.000 0.912 2 Q CB 1.417 30.127 28.738 -0.048 0.000 1.212 2 Q HN 0.616 nan 8.270 nan 0.000 0.452 3 A N 3.197 125.981 122.820 -0.060 0.000 3.204 3 A HA 0.816 5.136 4.320 0.001 0.000 0.197 3 A C -0.277 177.256 177.584 -0.085 0.000 1.915 3 A CA -0.049 51.944 52.037 -0.073 0.000 0.878 3 A CB -0.516 18.444 19.000 -0.067 0.000 1.868 3 A HN 0.833 nan 8.150 nan 0.000 0.685 4 A N -0.496 122.270 122.820 -0.090 0.000 2.524 4 A HA 0.523 4.843 4.320 0.001 0.000 0.250 4 A C 0.024 177.545 177.584 -0.105 0.000 1.078 4 A CA 0.757 52.729 52.037 -0.109 0.000 0.761 4 A CB -0.736 18.203 19.000 -0.103 0.000 1.012 4 A HN 0.759 nan 8.150 nan 0.000 0.500 5 T N 1.375 115.850 114.554 -0.132 0.000 2.982 5 T HA 0.436 4.787 4.350 0.001 0.000 0.321 5 T C -0.787 173.814 174.700 -0.164 0.000 1.229 5 T CA -0.276 61.748 62.100 -0.127 0.000 1.044 5 T CB 1.464 70.267 68.868 -0.108 0.000 1.184 5 T HN 1.492 nan 8.240 nan 0.000 0.477 6 V N 2.490 122.306 119.914 -0.163 0.000 2.347 6 V HA 0.787 4.907 4.120 0.001 0.000 0.280 6 V C -0.721 175.253 176.094 -0.201 0.000 1.021 6 V CA -0.384 61.805 62.300 -0.185 0.000 0.847 6 V CB 0.906 32.621 31.823 -0.179 0.000 0.990 6 V HN 0.681 nan 8.190 nan 0.000 0.444 7 V N 8.044 127.860 119.914 -0.162 0.000 2.383 7 V HA 0.490 4.610 4.120 0.001 0.000 0.275 7 V C 0.059 176.081 176.094 -0.121 0.000 1.036 7 V CA -0.507 61.701 62.300 -0.153 0.000 0.889 7 V CB 1.300 33.070 31.823 -0.088 0.000 0.985 7 V HN 0.752 nan 8.190 nan 0.000 0.459 8 I N 4.488 124.937 120.570 -0.201 0.000 2.339 8 I HA 0.318 4.488 4.170 0.001 0.000 0.290 8 I C 0.239 176.402 176.117 0.076 0.000 0.994 8 I CA -0.441 60.833 61.300 -0.044 0.000 1.191 8 I CB 1.328 39.246 38.000 -0.136 0.000 1.343 8 I HN 0.539 nan 8.210 nan 0.000 0.458 9 N N 6.667 125.441 118.700 0.124 0.000 2.415 9 N HA 0.164 4.904 4.740 0.001 0.000 0.246 9 N C 1.083 176.682 175.510 0.148 0.000 1.078 9 N CA -0.100 53.021 53.050 0.118 0.000 0.942 9 N CB 0.810 39.353 38.487 0.093 0.000 1.140 9 N HN 0.447 nan 8.380 nan 0.000 0.501 10 R N 2.357 122.953 120.500 0.160 0.000 2.148 10 R HA -0.050 4.291 4.340 0.001 0.000 0.227 10 R C 1.834 178.198 176.300 0.106 0.000 1.103 10 R CA 0.747 56.938 56.100 0.152 0.000 0.983 10 R CB 0.135 30.521 30.300 0.145 0.000 0.874 10 R HN 0.506 nan 8.270 nan 0.000 0.451 11 R N 0.963 121.517 120.500 0.091 0.000 2.075 11 R HA -0.059 4.281 4.340 0.001 0.000 0.232 11 R C 2.094 178.448 176.300 0.089 0.000 1.126 11 R CA 1.381 57.526 56.100 0.076 0.000 0.963 11 R CB -0.133 30.201 30.300 0.057 0.000 0.858 11 R HN 0.215 nan 8.270 nan 0.000 0.435 12 A N 0.900 123.770 122.820 0.082 0.000 1.969 12 A HA -0.116 4.204 4.320 0.001 0.000 0.218 12 A C 1.941 179.589 177.584 0.107 0.000 1.169 12 A CA 0.733 52.822 52.037 0.086 0.000 0.635 12 A CB -0.379 18.662 19.000 0.069 0.000 0.810 12 A HN 0.307 nan 8.150 nan 0.000 0.445 13 L N -0.016 121.257 121.223 0.084 0.000 1.994 13 L HA -0.103 4.238 4.340 0.001 0.000 0.208 13 L C 2.490 179.370 176.870 0.017 0.000 1.071 13 L CA 1.845 56.704 54.840 0.032 0.000 0.745 13 L CB -0.785 41.310 42.059 0.061 0.000 0.892 13 L HN 0.349 nan 8.230 nan 0.000 0.431 14 R N -1.649 118.880 120.500 0.049 0.000 2.103 14 R HA -0.261 4.080 4.340 0.001 0.000 0.242 14 R C 2.296 178.613 176.300 0.029 0.000 1.142 14 R CA 1.752 57.873 56.100 0.035 0.000 0.960 14 R CB -0.720 29.610 30.300 0.051 0.000 0.858 14 R HN 0.552 nan 8.270 nan 0.000 0.439 15 H N 0.981 120.044 119.070 -0.012 0.000 2.352 15 H HA -0.069 4.488 4.556 0.001 0.000 0.299 15 H C 1.683 176.995 175.328 -0.027 0.000 1.097 15 H CA 2.025 58.066 56.048 -0.012 0.000 1.311 15 H CB -0.017 29.745 29.762 0.000 0.000 1.377 15 H HN 0.132 nan 8.280 nan 0.000 0.504 16 N N 0.467 119.169 118.700 0.003 0.000 2.188 16 N HA -0.136 4.604 4.740 0.001 0.000 0.184 16 N C 2.154 177.576 175.510 -0.147 0.000 1.018 16 N CA 1.005 54.013 53.050 -0.070 0.000 0.858 16 N CB -0.399 38.065 38.487 -0.038 0.000 0.989 16 N HN 0.405 nan 8.380 nan 0.000 0.426 17 L N 0.709 121.851 121.223 -0.135 0.000 2.056 17 L HA -0.201 4.139 4.340 0.001 0.000 0.207 17 L C 2.339 179.122 176.870 -0.145 0.000 1.078 17 L CA 1.488 56.245 54.840 -0.139 0.000 0.749 17 L CB -0.131 41.862 42.059 -0.110 0.000 0.901 17 L HN 0.135 nan 8.230 nan 0.000 0.433 18 Q N 0.253 119.960 119.800 -0.154 0.000 2.079 18 Q HA -0.256 4.084 4.340 0.001 0.000 0.200 18 Q C 2.144 178.030 176.000 -0.190 0.000 0.974 18 Q CA 1.673 57.382 55.803 -0.157 0.000 0.840 18 Q CB -0.193 28.457 28.738 -0.148 0.000 0.898 18 Q HN 0.218 nan 8.270 nan 0.000 0.430 19 R N -0.259 120.075 120.500 -0.276 0.000 2.096 19 R HA -0.000 4.340 4.340 0.001 0.000 0.235 19 R C 1.903 178.122 176.300 -0.136 0.000 1.127 19 R CA 1.377 57.333 56.100 -0.239 0.000 0.968 19 R CB -0.591 29.523 30.300 -0.309 0.000 0.861 19 R HN 0.431 nan 8.270 nan 0.000 0.440 20 L N -0.116 121.024 121.223 -0.139 0.000 2.217 20 L HA 0.007 4.347 4.340 0.001 0.000 0.211 20 L C 2.282 179.072 176.870 -0.132 0.000 1.107 20 L CA 1.032 55.796 54.840 -0.127 0.000 0.783 20 L CB -0.229 41.744 42.059 -0.143 0.000 0.919 20 L HN 0.153 nan 8.230 nan 0.000 0.442 21 R N -0.039 120.383 120.500 -0.129 0.000 2.148 21 R HA -0.109 4.232 4.340 0.001 0.000 0.223 21 R C 1.828 178.072 176.300 -0.093 0.000 1.088 21 R CA 0.892 56.920 56.100 -0.120 0.000 0.985 21 R CB -0.134 30.098 30.300 -0.114 0.000 0.880 21 R HN 0.474 nan 8.270 nan 0.000 0.451 22 E N 0.625 120.775 120.200 -0.083 0.000 2.216 22 E HA -0.054 4.296 4.350 0.001 0.000 0.192 22 E C 1.827 178.410 176.600 -0.028 0.000 0.988 22 E CA 0.643 57.012 56.400 -0.053 0.000 0.834 22 E CB 0.147 29.815 29.700 -0.052 0.000 0.772 22 E HN 0.285 nan 8.360 nan 0.000 0.479 23 L N -0.151 121.050 121.223 -0.036 0.000 2.270 23 L HA 0.103 4.444 4.340 0.001 0.000 0.210 23 L C 1.232 178.110 176.870 0.013 0.000 1.104 23 L CA 0.274 55.116 54.840 0.004 0.000 0.804 23 L CB 0.232 42.290 42.059 -0.002 0.000 0.937 23 L HN -0.031 nan 8.230 nan 0.000 0.450 24 A N -0.082 122.670 122.820 -0.114 0.000 3.248 24 A HA 0.362 4.683 4.320 0.001 0.000 0.315 24 A C -1.645 175.881 177.584 -0.096 0.000 0.974 24 A CA -0.903 51.004 52.037 -0.218 0.000 0.939 24 A CB -0.176 18.491 19.000 -0.555 0.000 1.061 24 A HN -0.037 nan 8.150 nan 0.000 0.481 25 P HA -0.141 nan 4.420 nan 0.000 0.221 25 P C 0.890 178.170 177.300 -0.034 0.000 1.145 25 P CA 1.750 64.831 63.100 -0.032 0.000 0.795 25 P CB 0.308 32.003 31.700 -0.009 0.000 0.775 26 A N -1.147 121.669 122.820 -0.007 0.000 2.500 26 A HA 0.381 4.702 4.320 0.001 0.000 0.267 26 A C 0.517 178.079 177.584 -0.036 0.000 1.290 26 A CA -0.058 51.972 52.037 -0.010 0.000 0.928 26 A CB 0.039 19.057 19.000 0.029 0.000 1.066 26 A HN 0.082 nan 8.150 nan 0.000 0.516 27 S N 0.273 115.920 115.700 -0.089 0.000 2.526 27 S HA 0.439 4.910 4.470 0.001 0.000 0.293 27 S C -0.337 174.088 174.600 -0.291 0.000 1.092 27 S CA -0.764 57.346 58.200 -0.149 0.000 0.980 27 S CB 1.694 64.845 63.200 -0.082 0.000 1.048 27 S HN 0.439 nan 8.310 nan 0.000 0.483 28 K N 0.953 121.015 120.400 -0.564 0.000 2.138 28 K HA 0.402 4.723 4.320 0.001 0.000 0.251 28 K C -0.671 175.669 176.600 -0.433 0.000 1.015 28 K CA -0.504 55.324 56.287 -0.764 0.000 0.917 28 K CB 0.351 31.810 32.500 -1.736 0.000 1.021 28 K HN 0.356 nan 8.250 nan 0.000 0.485 29 M N 1.572 121.005 119.600 -0.278 0.000 2.205 29 M HA 0.180 4.660 4.480 0.001 0.000 0.344 29 M C -1.362 174.989 176.300 0.084 0.000 1.085 29 M CA -0.499 54.755 55.300 -0.076 0.000 1.001 29 M CB 1.727 34.244 32.600 -0.138 0.000 1.626 29 M HN 0.184 nan 8.290 nan 0.000 0.442 30 V N 4.688 124.675 119.914 0.122 0.000 2.277 30 V HA 0.555 4.676 4.120 0.001 0.000 0.269 30 V C 0.139 176.211 176.094 -0.036 0.000 1.036 30 V CA -1.058 61.279 62.300 0.060 0.000 0.821 30 V CB 0.490 32.329 31.823 0.026 0.000 1.052 30 V HN 0.937 nan 8.190 nan 0.000 0.462 31 A N 5.222 127.977 122.820 -0.109 0.000 2.476 31 A HA 0.443 4.764 4.320 0.001 0.000 0.275 31 A C 0.100 177.737 177.584 0.088 0.000 1.133 31 A CA -0.043 51.964 52.037 -0.051 0.000 0.797 31 A CB 0.010 18.978 19.000 -0.053 0.000 1.081 31 A HN 0.632 nan 8.150 nan 0.000 0.510 32 V N 4.658 124.599 119.914 0.044 0.000 2.405 32 V HA 0.198 4.318 4.120 0.001 0.000 0.264 32 V C 0.940 177.162 176.094 0.214 0.000 1.048 32 V CA 0.460 62.834 62.300 0.123 0.000 0.966 32 V CB 0.911 32.804 31.823 0.117 0.000 1.015 32 V HN 0.962 nan 8.190 nan 0.000 0.477 33 V N 2.487 122.563 119.914 0.270 0.000 2.988 33 V HA 0.312 4.433 4.120 0.001 0.000 0.356 33 V C 0.668 176.921 176.094 0.265 0.000 1.380 33 V CA -0.656 61.825 62.300 0.302 0.000 1.184 33 V CB -0.519 31.429 31.823 0.208 0.000 1.204 33 V HN 0.836 nan 8.190 nan 0.000 0.530 34 K N 0.959 121.530 120.400 0.285 0.000 2.230 34 K HA 0.635 4.955 4.320 0.001 0.000 0.253 34 K C 0.668 177.356 176.600 0.146 0.000 1.008 34 K CA 0.278 56.668 56.287 0.171 0.000 0.910 34 K CB 0.650 33.228 32.500 0.131 0.000 0.994 34 K HN 1.287 nan 8.250 nan 0.000 0.495 35 A N 1.587 124.441 122.820 0.058 0.000 2.667 35 A HA -0.232 4.089 4.320 0.001 0.000 0.298 35 A C 0.347 177.962 177.584 0.052 0.000 1.483 35 A CA 1.014 53.060 52.037 0.015 0.000 0.738 35 A CB -2.466 16.485 19.000 -0.081 0.000 1.067 35 A HN 1.087 nan 8.150 nan 0.000 0.451 36 N N -2.255 116.489 118.700 0.073 0.000 2.740 36 N HA 0.049 4.789 4.740 0.001 0.000 0.248 36 N C 0.502 176.097 175.510 0.142 0.000 1.062 36 N CA 2.410 55.513 53.050 0.088 0.000 0.704 36 N CB -1.558 36.969 38.487 0.066 0.000 0.968 36 N HN 2.411 nan 8.380 nan 0.000 0.547 37 A N -0.261 122.676 122.820 0.195 0.000 2.687 37 A HA -0.215 4.105 4.320 0.001 0.000 0.299 37 A C 0.685 178.388 177.584 0.198 0.000 1.497 37 A CA 1.370 53.570 52.037 0.272 0.000 0.751 37 A CB -2.376 16.784 19.000 0.266 0.000 1.048 37 A HN 1.350 nan 8.150 nan 0.000 0.464 38 Y N -3.164 117.090 120.300 -0.076 0.000 3.929 38 Y HA -0.125 4.425 4.550 0.001 0.000 0.225 38 Y C 1.987 177.866 175.900 -0.034 0.000 1.200 38 Y CA 1.967 59.994 58.100 -0.121 0.000 1.791 38 Y CB -1.695 36.502 38.460 -0.438 0.000 1.561 38 Y HN 2.413 nan 8.280 nan 0.000 0.657 39 G N -1.728 107.127 108.800 0.092 0.000 2.176 39 G HA2 -0.385 3.576 3.960 0.001 0.000 0.253 39 G HA3 -0.385 3.576 3.960 0.001 0.000 0.253 39 G C 0.489 175.334 174.900 -0.091 0.000 0.979 39 G CA 0.541 45.632 45.100 -0.015 0.000 0.641 39 G HN 0.631 nan 8.290 nan 0.000 0.530 40 H N 0.083 119.149 119.070 -0.006 0.000 2.592 40 H HA 0.475 5.031 4.556 0.001 0.000 0.265 40 H C 1.507 176.943 175.328 0.180 0.000 0.955 40 H CA 1.215 57.303 56.048 0.068 0.000 1.175 40 H CB 0.820 30.636 29.762 0.089 0.000 1.433 40 H HN 1.471 nan 8.280 nan 0.000 0.537 41 G N 0.632 109.586 108.800 0.257 0.000 3.373 41 G HA2 -0.169 3.792 3.960 0.001 0.000 0.685 41 G HA3 -0.169 3.792 3.960 0.001 0.000 0.685 41 G C 0.337 175.340 174.900 0.172 0.000 1.166 41 G CA -0.100 45.141 45.100 0.235 0.000 1.063 41 G HN 0.254 nan 8.290 nan 0.000 0.481 42 L N 2.930 124.216 121.223 0.105 0.000 1.963 42 L HA -0.041 4.300 4.340 0.001 0.000 0.220 42 L C 2.659 179.511 176.870 -0.030 0.000 1.076 42 L CA 3.212 58.080 54.840 0.047 0.000 0.772 42 L CB -0.562 41.511 42.059 0.023 0.000 0.892 42 L HN 0.834 nan 8.230 nan 0.000 0.435 43 L N -0.663 120.534 121.223 -0.043 0.000 2.027 43 L HA -0.129 4.211 4.340 0.001 0.000 0.206 43 L C 2.485 179.282 176.870 -0.122 0.000 1.074 43 L CA 1.618 56.399 54.840 -0.098 0.000 0.745 43 L CB -0.853 41.163 42.059 -0.072 0.000 0.898 43 L HN 0.325 nan 8.230 nan 0.000 0.433 44 E N -0.815 119.310 120.200 -0.126 0.000 2.110 44 E HA -0.166 4.185 4.350 0.001 0.000 0.193 44 E C 2.120 178.663 176.600 -0.096 0.000 0.988 44 E CA 1.667 57.915 56.400 -0.253 0.000 0.804 44 E CB -0.582 28.706 29.700 -0.687 0.000 0.745 44 E HN 0.489 nan 8.360 nan 0.000 0.458 45 T N 1.027 115.605 114.554 0.041 0.000 2.821 45 T HA -0.059 4.291 4.350 0.001 0.000 0.267 45 T C 1.873 176.597 174.700 0.039 0.000 1.046 45 T CA 1.266 63.438 62.100 0.119 0.000 1.139 45 T CB -0.093 68.914 68.868 0.231 0.000 0.871 45 T HN 0.267 nan 8.240 nan 0.000 0.454 46 A N 1.877 124.617 122.820 -0.133 0.000 1.897 46 A HA -0.038 4.282 4.320 0.001 0.000 0.215 46 A C 2.322 179.860 177.584 -0.077 0.000 1.181 46 A CA 0.952 52.760 52.037 -0.382 0.000 0.620 46 A CB -0.379 18.107 19.000 -0.856 0.000 0.821 46 A HN 0.362 nan 8.150 nan 0.000 0.443 47 R N -0.637 119.813 120.500 -0.083 0.000 2.237 47 R HA -0.055 4.286 4.340 0.001 0.000 0.219 47 R C 1.489 177.798 176.300 0.016 0.000 1.080 47 R CA 1.495 57.578 56.100 -0.029 0.000 0.995 47 R CB -0.480 29.776 30.300 -0.073 0.000 0.875 47 R HN 0.478 nan 8.270 nan 0.000 0.462 48 T N 0.614 115.187 114.554 0.032 0.000 3.067 48 T HA 0.135 4.485 4.350 0.001 0.000 0.261 48 T C 0.919 175.669 174.700 0.083 0.000 1.110 48 T CA 0.624 62.757 62.100 0.055 0.000 1.113 48 T CB 0.229 69.141 68.868 0.074 0.000 0.917 48 T HN 0.092 nan 8.240 nan 0.000 0.499 49 L N 2.360 123.666 121.223 0.140 0.000 2.892 49 L HA 0.262 4.603 4.340 0.001 0.000 0.251 49 L C -1.665 175.318 176.870 0.189 0.000 1.339 49 L CA -1.403 53.527 54.840 0.150 0.000 0.900 49 L CB 1.004 43.165 42.059 0.170 0.000 1.246 49 L HN -0.075 nan 8.230 nan 0.000 0.524 50 P HA -0.135 nan 4.420 nan 0.000 0.239 50 P C 0.633 177.965 177.300 0.054 0.000 1.184 50 P CA 0.932 64.106 63.100 0.122 0.000 0.760 50 P CB 0.410 32.158 31.700 0.080 0.000 0.884 51 D N -0.114 120.296 120.400 0.017 0.000 2.354 51 D HA 0.115 4.755 4.640 0.001 0.000 0.209 51 D C 0.616 176.864 176.300 -0.086 0.000 1.015 51 D CA -0.073 53.910 54.000 -0.029 0.000 0.867 51 D CB -0.178 40.603 40.800 -0.031 0.000 0.933 51 D HN -0.011 nan 8.370 nan 0.000 0.520 52 A N 0.566 123.298 122.820 -0.147 0.000 2.511 52 A HA 0.038 4.359 4.320 0.001 0.000 0.242 52 A C 1.094 178.522 177.584 -0.259 0.000 1.069 52 A CA -0.009 51.852 52.037 -0.293 0.000 0.763 52 A CB 0.270 18.890 19.000 -0.634 0.000 1.001 52 A HN 0.211 nan 8.150 nan 0.000 0.498 53 D N 0.904 121.209 120.400 -0.158 0.000 2.178 53 D HA 0.155 4.795 4.640 0.001 0.000 0.202 53 D C 0.812 177.154 176.300 0.069 0.000 0.974 53 D CA 1.994 55.992 54.000 -0.003 0.000 0.841 53 D CB 0.136 40.933 40.800 -0.005 0.000 0.953 53 D HN 0.760 nan 8.370 nan 0.000 0.478 54 A N -0.641 122.125 122.820 -0.091 0.000 2.586 54 A HA 0.581 4.901 4.320 0.001 0.000 0.290 54 A C -1.845 175.475 177.584 -0.440 0.000 1.086 54 A CA -0.718 51.223 52.037 -0.161 0.000 0.665 54 A CB 0.760 19.767 19.000 0.011 0.000 1.279 54 A HN -0.015 nan 8.150 nan 0.000 0.423 55 F N 0.008 119.965 119.950 0.012 0.000 2.520 55 F HA 0.622 5.149 4.527 0.001 0.000 0.322 55 F C 0.878 176.654 175.800 -0.040 0.000 1.103 55 F CA -0.227 57.772 58.000 -0.003 0.000 0.926 55 F CB 2.755 41.759 39.000 0.006 0.000 1.154 55 F HN 0.802 nan 8.300 nan 0.000 0.453 56 G N 1.696 110.589 108.800 0.155 0.000 2.379 56 G HA2 0.633 4.594 3.960 0.001 0.000 0.327 56 G HA3 0.633 4.594 3.960 0.001 0.000 0.327 56 G C -1.281 173.662 174.900 0.071 0.000 1.145 56 G CA -0.743 44.385 45.100 0.048 0.000 0.905 56 G HN 0.684 nan 8.290 nan 0.000 0.466 57 V N -0.684 119.236 119.914 0.009 0.000 3.102 57 V HA 0.848 4.969 4.120 0.001 0.000 0.312 57 V C 0.816 176.903 176.094 -0.011 0.000 1.135 57 V CA -0.269 62.035 62.300 0.007 0.000 1.022 57 V CB 1.392 33.187 31.823 -0.046 0.000 1.056 57 V HN 0.991 nan 8.190 nan 0.000 0.436 58 A N 1.333 124.160 122.820 0.013 0.000 1.975 58 A HA 0.443 4.763 4.320 0.001 0.000 0.215 58 A C 1.220 178.821 177.584 0.029 0.000 1.170 58 A CA 0.795 52.852 52.037 0.033 0.000 0.656 58 A CB -0.115 18.918 19.000 0.055 0.000 0.821 58 A HN 0.855 nan 8.150 nan 0.000 0.449 59 R N -2.040 118.447 120.500 -0.022 0.000 2.808 59 R HA 0.523 4.863 4.340 0.001 0.000 0.272 59 R C 0.610 176.812 176.300 -0.163 0.000 0.995 59 R CA -0.627 55.430 56.100 -0.072 0.000 0.917 59 R CB 1.130 31.469 30.300 0.065 0.000 1.217 59 R HN 0.152 nan 8.270 nan 0.000 0.471 60 L N 1.374 122.459 121.223 -0.230 0.000 2.093 60 L HA -0.120 4.221 4.340 0.001 0.000 0.208 60 L C 0.870 177.660 176.870 -0.133 0.000 1.085 60 L CA 1.730 56.442 54.840 -0.213 0.000 0.755 60 L CB -0.006 41.950 42.059 -0.171 0.000 0.904 60 L HN 0.736 nan 8.230 nan 0.000 0.435 61 E N 0.392 120.554 120.200 -0.063 0.000 2.136 61 E HA -0.304 4.046 4.350 0.001 0.000 0.202 61 E C 1.925 178.505 176.600 -0.033 0.000 1.019 61 E CA 2.061 58.449 56.400 -0.021 0.000 0.819 61 E CB -0.201 29.507 29.700 0.014 0.000 0.739 61 E HN 0.589 nan 8.360 nan 0.000 0.458 62 E N 0.109 120.276 120.200 -0.054 0.000 2.107 62 E HA -0.085 4.265 4.350 0.001 0.000 0.191 62 E C 2.115 178.660 176.600 -0.091 0.000 0.982 62 E CA 0.811 57.181 56.400 -0.051 0.000 0.809 62 E CB -0.143 29.535 29.700 -0.037 0.000 0.756 62 E HN 0.313 nan 8.360 nan 0.000 0.459 63 A N 1.344 124.051 122.820 -0.189 0.000 1.898 63 A HA -0.125 4.195 4.320 0.001 0.000 0.216 63 A C 2.203 179.732 177.584 -0.092 0.000 1.181 63 A CA 0.928 52.776 52.037 -0.315 0.000 0.620 63 A CB -0.598 17.881 19.000 -0.868 0.000 0.819 63 A HN 0.109 nan 8.150 nan 0.000 0.442 64 L N -1.302 119.910 121.223 -0.017 0.000 2.046 64 L HA -0.176 4.165 4.340 0.001 0.000 0.208 64 L C 2.809 179.726 176.870 0.079 0.000 1.077 64 L CA 1.457 56.380 54.840 0.138 0.000 0.747 64 L CB -0.402 41.718 42.059 0.102 0.000 0.896 64 L HN 0.303 nan 8.230 nan 0.000 0.432 65 R N -0.180 120.336 120.500 0.026 0.000 2.105 65 R HA -0.157 4.183 4.340 0.001 0.000 0.239 65 R C 2.247 178.549 176.300 0.004 0.000 1.135 65 R CA 1.304 57.412 56.100 0.013 0.000 0.967 65 R CB -0.312 29.988 30.300 -0.001 0.000 0.861 65 R HN 0.294 nan 8.270 nan 0.000 0.442 66 L N -0.158 121.063 121.223 -0.004 0.000 2.027 66 L HA -0.161 4.179 4.340 0.001 0.000 0.206 66 L C 2.455 179.340 176.870 0.025 0.000 1.074 66 L CA 1.128 55.951 54.840 -0.028 0.000 0.745 66 L CB -0.336 41.687 42.059 -0.060 0.000 0.898 66 L HN 0.129 nan 8.230 nan 0.000 0.433 67 R N 0.171 120.731 120.500 0.100 0.000 2.096 67 R HA -0.111 4.229 4.340 0.001 0.000 0.235 67 R C 2.230 178.562 176.300 0.053 0.000 1.127 67 R CA 1.411 57.572 56.100 0.103 0.000 0.968 67 R CB -0.825 29.566 30.300 0.153 0.000 0.861 67 R HN 0.361 nan 8.270 nan 0.000 0.440 68 A N 0.342 123.189 122.820 0.045 0.000 1.969 68 A HA -0.038 4.282 4.320 0.001 0.000 0.218 68 A C 2.195 179.785 177.584 0.011 0.000 1.169 68 A CA 1.647 53.699 52.037 0.026 0.000 0.635 68 A CB -0.645 18.369 19.000 0.024 0.000 0.810 68 A HN 0.410 nan 8.150 nan 0.000 0.445 69 G N -2.184 106.617 108.800 0.002 0.000 2.920 69 G HA2 0.364 4.324 3.960 0.001 0.000 0.208 69 G HA3 0.364 4.324 3.960 0.001 0.000 0.208 69 G C 1.085 175.978 174.900 -0.012 0.000 1.159 69 G CA 0.545 45.637 45.100 -0.013 0.000 0.784 69 G HN 1.634 nan 8.290 nan 0.000 0.535 70 G N -0.534 108.268 108.800 0.003 0.000 2.159 70 G HA2 -0.237 3.724 3.960 0.001 0.000 0.227 70 G HA3 -0.237 3.724 3.960 0.001 0.000 0.227 70 G C 0.185 175.095 174.900 0.017 0.000 0.986 70 G CA -0.131 44.974 45.100 0.010 0.000 0.651 70 G HN 0.293 nan 8.290 nan 0.000 0.523 71 I N 1.402 121.979 120.570 0.010 0.000 2.618 71 I HA 0.417 4.587 4.170 0.001 0.000 0.284 71 I C 1.536 177.703 176.117 0.084 0.000 1.146 71 I CA 1.278 62.595 61.300 0.030 0.000 1.425 71 I CB 1.469 39.436 38.000 -0.056 0.000 1.383 71 I HN 0.064 nan 8.210 nan 0.000 0.562 72 T N 4.447 119.068 114.554 0.113 0.000 2.964 72 T HA 0.159 4.509 4.350 0.001 0.000 0.249 72 T C 0.944 175.718 174.700 0.125 0.000 1.000 72 T CA -0.137 62.024 62.100 0.101 0.000 0.992 72 T CB 0.226 69.136 68.868 0.069 0.000 1.087 72 T HN 0.369 nan 8.240 nan 0.000 0.489 73 K N 2.035 122.541 120.400 0.177 0.000 2.285 73 K HA 0.154 4.474 4.320 0.001 0.000 0.255 73 K C -2.642 174.053 176.600 0.159 0.000 1.000 73 K CA -0.935 55.455 56.287 0.171 0.000 0.887 73 K CB -0.259 32.371 32.500 0.218 0.000 0.997 73 K HN 0.067 nan 8.250 nan 0.000 0.510 74 P HA 0.124 nan 4.420 nan 0.000 0.279 74 P C -1.041 176.253 177.300 -0.009 0.000 1.239 74 P CA -0.234 62.808 63.100 -0.098 0.000 0.789 74 P CB 0.798 32.313 31.700 -0.309 0.000 0.933 75 V N 4.667 124.611 119.914 0.050 0.000 2.448 75 V HA 0.230 4.351 4.120 0.001 0.000 0.295 75 V C -0.162 175.921 176.094 -0.020 0.000 1.025 75 V CA -0.760 61.581 62.300 0.069 0.000 0.859 75 V CB 1.642 33.508 31.823 0.072 0.000 0.988 75 V HN 0.362 nan 8.190 nan 0.000 0.431 76 L N 6.724 127.919 121.223 -0.048 0.000 2.278 76 L HA 0.450 4.790 4.340 0.001 0.000 0.287 76 L C -0.129 176.702 176.870 -0.066 0.000 1.072 76 L CA 0.057 54.871 54.840 -0.043 0.000 0.819 76 L CB 0.692 42.653 42.059 -0.163 0.000 1.176 76 L HN 0.535 nan 8.230 nan 0.000 0.435 77 L N 6.993 128.196 121.223 -0.033 0.000 2.454 77 L HA 0.096 4.437 4.340 0.001 0.000 0.284 77 L C 1.342 178.198 176.870 -0.025 0.000 1.139 77 L CA -0.126 54.679 54.840 -0.059 0.000 0.911 77 L CB -0.039 41.986 42.059 -0.058 0.000 1.262 77 L HN 0.725 nan 8.230 nan 0.000 0.453 78 L N 1.878 123.071 121.223 -0.050 0.000 2.187 78 L HA -0.164 4.176 4.340 0.001 0.000 0.213 78 L C 1.619 178.501 176.870 0.021 0.000 1.100 78 L CA 1.443 56.252 54.840 -0.053 0.000 0.765 78 L CB -0.187 41.823 42.059 -0.082 0.000 0.904 78 L HN 0.684 nan 8.230 nan 0.000 0.437 79 E N -0.835 119.409 120.200 0.075 0.000 2.526 79 E HA 0.259 4.609 4.350 0.001 0.000 0.208 79 E C 0.949 177.698 176.600 0.248 0.000 0.997 79 E CA 0.300 56.831 56.400 0.217 0.000 0.961 79 E CB 0.692 30.583 29.700 0.318 0.000 1.030 79 E HN 0.405 nan 8.360 nan 0.000 0.483 80 G N 1.990 110.836 108.800 0.076 0.000 2.642 80 G HA2 -0.283 3.677 3.960 0.001 0.000 0.231 80 G HA3 -0.283 3.677 3.960 0.001 0.000 0.231 80 G C -0.356 174.471 174.900 -0.121 0.000 1.338 80 G CA -0.231 44.868 45.100 -0.001 0.000 0.883 80 G HN 0.265 nan 8.290 nan 0.000 0.570 81 F N -1.920 117.929 119.950 -0.169 0.000 2.458 81 F HA 0.806 5.334 4.527 0.001 0.000 0.330 81 F C 0.628 176.393 175.800 -0.058 0.000 1.082 81 F CA -1.474 56.367 58.000 -0.264 0.000 0.995 81 F CB 1.013 39.943 39.000 -0.117 0.000 1.170 81 F HN 0.197 nan 8.300 nan 0.000 0.478 82 F N -0.283 119.736 119.950 0.115 0.000 2.754 82 F HA 0.234 4.762 4.527 0.001 0.000 0.297 82 F C 0.420 176.273 175.800 0.088 0.000 1.122 82 F CA -0.313 57.709 58.000 0.037 0.000 1.400 82 F CB -0.184 38.844 39.000 0.047 0.000 1.117 82 F HN 0.528 nan 8.300 nan 0.000 0.587 83 D N -0.649 119.959 120.400 0.346 0.000 2.964 83 D HA 0.423 5.063 4.640 0.001 0.000 0.234 83 D C 0.735 177.242 176.300 0.344 0.000 1.223 83 D CA -0.057 54.108 54.000 0.274 0.000 0.889 83 D CB 2.539 43.451 40.800 0.187 0.000 1.609 83 D HN -0.008 nan 8.370 nan 0.000 0.523 84 A N 3.803 126.788 122.820 0.275 0.000 2.019 84 A HA -0.156 4.165 4.320 0.001 0.000 0.219 84 A C 1.734 179.360 177.584 0.070 0.000 1.164 84 A CA 1.075 53.248 52.037 0.226 0.000 0.644 84 A CB -0.182 18.915 19.000 0.162 0.000 0.805 84 A HN 0.627 nan 8.150 nan 0.000 0.449 85 R N -0.152 120.388 120.500 0.067 0.000 2.339 85 R HA -0.025 4.315 4.340 0.001 0.000 0.199 85 R C 0.345 176.641 176.300 -0.006 0.000 1.018 85 R CA 0.836 56.949 56.100 0.021 0.000 1.036 85 R CB -0.100 30.219 30.300 0.033 0.000 0.899 85 R HN 0.454 nan 8.270 nan 0.000 0.473 86 D N 0.525 120.918 120.400 -0.012 0.000 2.327 86 D HA -0.003 4.638 4.640 0.001 0.000 0.205 86 D C 1.838 178.039 176.300 -0.165 0.000 0.989 86 D CA 0.361 54.331 54.000 -0.049 0.000 0.873 86 D CB 0.158 40.965 40.800 0.011 0.000 0.955 86 D HN 0.163 nan 8.370 nan 0.000 0.515 87 L N 1.133 122.179 121.223 -0.294 0.000 2.081 87 L HA -0.170 4.170 4.340 0.001 0.000 0.212 87 L C -0.515 176.229 176.870 -0.210 0.000 1.080 87 L CA 1.508 56.126 54.840 -0.369 0.000 0.754 87 L CB -1.476 40.357 42.059 -0.377 0.000 0.893 87 L HN 0.061 nan 8.230 nan 0.000 0.433 88 P HA -0.091 nan 4.420 nan 0.000 0.219 88 P C 1.599 178.825 177.300 -0.122 0.000 1.150 88 P CA 1.236 64.265 63.100 -0.119 0.000 0.814 88 P CB -0.000 31.648 31.700 -0.086 0.000 0.787 89 T N -0.362 114.133 114.554 -0.099 0.000 2.770 89 T HA -0.028 4.323 4.350 0.001 0.000 0.263 89 T C 1.764 176.397 174.700 -0.112 0.000 1.039 89 T CA 0.911 62.959 62.100 -0.085 0.000 1.142 89 T CB -0.865 67.993 68.868 -0.017 0.000 0.868 89 T HN 0.023 nan 8.240 nan 0.000 0.435 90 I N 1.227 121.772 120.570 -0.041 0.000 2.194 90 I HA -0.233 3.938 4.170 0.001 0.000 0.246 90 I C 2.741 178.782 176.117 -0.127 0.000 1.093 90 I CA 1.266 62.589 61.300 0.037 0.000 1.355 90 I CB -0.411 37.602 38.000 0.021 0.000 1.046 90 I HN 0.251 nan 8.210 nan 0.000 0.413 91 S N 0.427 116.023 115.700 -0.173 0.000 2.357 91 S HA -0.110 4.360 4.470 0.001 0.000 0.221 91 S C 2.218 176.601 174.600 -0.362 0.000 1.031 91 S CA 1.214 59.295 58.200 -0.198 0.000 0.982 91 S CB -0.233 62.871 63.200 -0.159 0.000 0.853 91 S HN 0.446 nan 8.310 nan 0.000 0.458 92 A N 1.062 123.670 122.820 -0.354 0.000 1.969 92 A HA -0.028 4.292 4.320 0.001 0.000 0.218 92 A C 2.158 179.364 177.584 -0.631 0.000 1.169 92 A CA 1.233 53.012 52.037 -0.431 0.000 0.635 92 A CB -0.553 18.297 19.000 -0.250 0.000 0.810 92 A HN 0.596 nan 8.150 nan 0.000 0.445 93 Q N -0.805 118.615 119.800 -0.634 0.000 2.436 93 Q HA -0.061 4.280 4.340 0.001 0.000 0.209 93 Q C -0.570 174.984 176.000 -0.743 0.000 0.965 93 Q CA 0.790 56.087 55.803 -0.843 0.000 0.910 93 Q CB -0.388 27.429 28.738 -1.535 0.000 0.980 93 Q HN 0.902 nan 8.270 nan 0.000 0.491 94 H N -1.373 117.490 119.070 -0.345 0.000 2.750 94 H HA -0.161 4.396 4.556 0.001 0.000 0.327 94 H C -0.936 174.413 175.328 0.035 0.000 1.199 94 H CA 0.206 56.194 56.048 -0.099 0.000 1.149 94 H CB -2.516 27.227 29.762 -0.031 0.000 1.543 94 H HN 0.181 nan 8.280 nan 0.000 0.427 95 F N 0.371 120.418 119.950 0.162 0.000 2.421 95 F HA 0.339 4.867 4.527 0.001 0.000 0.337 95 F C 1.300 177.273 175.800 0.289 0.000 1.105 95 F CA -0.854 57.232 58.000 0.143 0.000 1.049 95 F CB 1.022 40.055 39.000 0.055 0.000 1.139 95 F HN 0.282 nan 8.300 nan 0.000 0.479 96 H N 0.784 120.029 119.070 0.292 0.000 2.467 96 H HA 0.335 4.892 4.556 0.001 0.000 0.331 96 H C -0.314 175.137 175.328 0.205 0.000 1.120 96 H CA -0.708 55.475 56.048 0.225 0.000 1.270 96 H CB 2.211 32.117 29.762 0.240 0.000 1.466 96 H HN 0.445 nan 8.280 nan 0.000 0.504 97 T N 0.862 115.620 114.554 0.341 0.000 2.906 97 T HA 0.587 4.938 4.350 0.001 0.000 0.295 97 T C -0.818 174.061 174.700 0.297 0.000 1.075 97 T CA -0.593 61.675 62.100 0.280 0.000 1.005 97 T CB 1.196 70.246 68.868 0.304 0.000 1.136 97 T HN 0.714 nan 8.240 nan 0.000 0.498 98 A N 1.956 124.910 122.820 0.224 0.000 2.279 98 A HA 0.769 5.089 4.320 0.001 0.000 0.303 98 A C -0.848 176.834 177.584 0.163 0.000 1.108 98 A CA -0.477 51.692 52.037 0.219 0.000 0.830 98 A CB 0.780 19.877 19.000 0.161 0.000 1.106 98 A HN 0.738 nan 8.150 nan 0.000 0.493 99 V N 2.182 122.196 119.914 0.166 0.000 2.488 99 V HA 0.328 4.448 4.120 0.001 0.000 0.293 99 V C -0.126 176.035 176.094 0.112 0.000 1.027 99 V CA -0.163 62.201 62.300 0.106 0.000 0.862 99 V CB 1.042 33.019 31.823 0.257 0.000 1.008 99 V HN 1.163 nan 8.190 nan 0.000 0.428 100 H N 2.026 121.127 119.070 0.051 0.000 3.046 100 H HA 0.379 4.936 4.556 0.001 0.000 0.262 100 H C 0.340 175.607 175.328 -0.102 0.000 1.044 100 H CA 0.012 56.002 56.048 -0.095 0.000 1.209 100 H CB 0.295 30.013 29.762 -0.074 0.000 1.507 100 H HN 0.606 nan 8.280 nan 0.000 0.507 101 N N -0.528 118.214 118.700 0.069 0.000 2.629 101 N HA 0.106 4.847 4.740 0.001 0.000 0.279 101 N C 0.773 176.475 175.510 0.321 0.000 1.344 101 N CA -0.628 52.544 53.050 0.203 0.000 0.789 101 N CB 1.441 40.021 38.487 0.155 0.000 1.508 101 N HN 0.004 nan 8.380 nan 0.000 0.516 102 E N 0.131 120.484 120.200 0.254 0.000 2.077 102 E HA -0.183 4.168 4.350 0.001 0.000 0.193 102 E C 0.909 177.545 176.600 0.060 0.000 0.989 102 E CA 1.731 58.226 56.400 0.159 0.000 0.800 102 E CB -0.157 29.612 29.700 0.116 0.000 0.746 102 E HN 0.674 nan 8.360 nan 0.000 0.452 103 E N 0.384 120.609 120.200 0.041 0.000 2.058 103 E HA -0.231 4.120 4.350 0.001 0.000 0.194 103 E C 2.251 178.853 176.600 0.004 0.000 0.997 103 E CA 1.860 58.271 56.400 0.018 0.000 0.801 103 E CB -0.203 29.502 29.700 0.008 0.000 0.746 103 E HN 0.406 nan 8.360 nan 0.000 0.450 104 Q N -0.205 119.531 119.800 -0.107 0.000 2.050 104 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 104 Q C 2.272 178.334 176.000 0.102 0.000 0.980 104 Q CA 1.144 56.840 55.803 -0.179 0.000 0.840 104 Q CB -0.228 28.180 28.738 -0.551 0.000 0.898 104 Q HN 0.204 nan 8.270 nan 0.000 0.424 105 L N 0.770 121.996 121.223 0.006 0.000 2.017 105 L HA -0.096 4.245 4.340 0.001 0.000 0.208 105 L C 2.176 179.005 176.870 -0.069 0.000 1.073 105 L CA 2.153 56.925 54.840 -0.113 0.000 0.745 105 L CB -0.887 40.894 42.059 -0.465 0.000 0.894 105 L HN 0.127 nan 8.230 nan 0.000 0.432 106 A N -0.566 122.231 122.820 -0.038 0.000 1.972 106 A HA -0.060 4.261 4.320 0.001 0.000 0.219 106 A C 2.436 180.034 177.584 0.023 0.000 1.169 106 A CA 1.686 53.714 52.037 -0.017 0.000 0.635 106 A CB -1.080 17.920 19.000 -0.000 0.000 0.810 106 A HN 0.593 nan 8.150 nan 0.000 0.446 107 A N -0.461 122.408 122.820 0.083 0.000 1.877 107 A HA -0.020 4.301 4.320 0.001 0.000 0.216 107 A C 1.966 179.590 177.584 0.067 0.000 1.186 107 A CA 1.613 53.721 52.037 0.118 0.000 0.620 107 A CB -0.548 18.612 19.000 0.267 0.000 0.822 107 A HN 0.380 nan 8.150 nan 0.000 0.443 108 L N 0.341 121.616 121.223 0.087 0.000 2.081 108 L HA -0.191 4.149 4.340 0.001 0.000 0.212 108 L C 2.332 179.184 176.870 -0.031 0.000 1.080 108 L CA 2.031 56.879 54.840 0.013 0.000 0.754 108 L CB -1.303 40.773 42.059 0.027 0.000 0.893 108 L HN 0.533 nan 8.230 nan 0.000 0.433 109 E N -0.735 119.444 120.200 -0.035 0.000 2.107 109 E HA -0.164 4.187 4.350 0.001 0.000 0.191 109 E C 1.545 178.123 176.600 -0.037 0.000 0.982 109 E CA 1.136 57.506 56.400 -0.049 0.000 0.809 109 E CB 0.084 29.749 29.700 -0.058 0.000 0.756 109 E HN 0.643 nan 8.360 nan 0.000 0.459 110 E N 0.406 120.592 120.200 -0.024 0.000 2.476 110 E HA 0.226 4.577 4.350 0.001 0.000 0.199 110 E C 0.524 177.110 176.600 -0.023 0.000 1.021 110 E CA -0.161 56.227 56.400 -0.019 0.000 0.907 110 E CB 0.587 30.282 29.700 -0.009 0.000 0.974 110 E HN 0.021 nan 8.360 nan 0.000 0.489 111 A N 2.144 124.947 122.820 -0.029 0.000 2.327 111 A HA 0.323 4.644 4.320 0.001 0.000 0.255 111 A C 0.366 177.923 177.584 -0.044 0.000 1.099 111 A CA -0.223 51.790 52.037 -0.040 0.000 0.801 111 A CB 0.429 19.391 19.000 -0.062 0.000 1.062 111 A HN 0.155 nan 8.150 nan 0.000 0.496 112 S N 0.280 115.952 115.700 -0.046 0.000 2.733 112 S HA 0.659 5.129 4.470 0.001 0.000 0.307 112 S C -0.803 173.765 174.600 -0.054 0.000 1.127 112 S CA -0.554 57.619 58.200 -0.044 0.000 1.097 112 S CB 0.171 63.350 63.200 -0.035 0.000 1.003 112 S HN 0.555 nan 8.310 nan 0.000 0.477 113 L N 2.131 123.318 121.223 -0.059 0.000 2.354 113 L HA 0.556 4.896 4.340 0.001 0.000 0.269 113 L C 0.222 177.057 176.870 -0.058 0.000 1.005 113 L CA -1.042 53.757 54.840 -0.068 0.000 0.819 113 L CB 1.523 43.531 42.059 -0.084 0.000 1.311 113 L HN 0.453 nan 8.230 nan 0.000 0.423 114 D N 0.488 120.852 120.400 -0.060 0.000 2.269 114 D HA -0.022 4.618 4.640 0.001 0.000 0.208 114 D C -0.003 176.272 176.300 -0.041 0.000 0.963 114 D CA 1.243 55.215 54.000 -0.048 0.000 0.864 114 D CB 0.445 41.216 40.800 -0.048 0.000 0.936 114 D HN 0.541 nan 8.370 nan 0.000 0.505 115 E N -0.080 120.089 120.200 -0.052 0.000 2.356 115 E HA 0.313 4.664 4.350 0.001 0.000 0.275 115 E C -2.533 174.040 176.600 -0.046 0.000 0.904 115 E CA -1.882 54.498 56.400 -0.034 0.000 0.757 115 E CB 3.100 32.792 29.700 -0.012 0.000 1.232 115 E HN -0.099 nan 8.360 nan 0.000 0.442 116 P HA 0.099 nan 4.420 nan 0.000 0.274 116 P C -0.583 176.689 177.300 -0.046 0.000 1.246 116 P CA -0.431 62.638 63.100 -0.052 0.000 0.795 116 P CB 0.834 32.502 31.700 -0.054 0.000 1.006 117 V N -2.671 117.207 119.914 -0.059 0.000 2.628 117 V HA 0.500 4.621 4.120 0.001 0.000 0.306 117 V C 0.020 176.064 176.094 -0.082 0.000 1.045 117 V CA -0.591 61.682 62.300 -0.045 0.000 0.905 117 V CB 1.174 32.975 31.823 -0.036 0.000 0.997 117 V HN 0.428 nan 8.190 nan 0.000 0.436 118 T N 3.920 118.387 114.554 -0.145 0.000 2.851 118 T HA 0.526 4.876 4.350 0.001 0.000 0.298 118 T C -0.149 174.465 174.700 -0.144 0.000 0.977 118 T CA 0.143 62.064 62.100 -0.298 0.000 1.126 118 T CB 0.892 69.284 68.868 -0.794 0.000 0.916 118 T HN 0.705 nan 8.240 nan 0.000 0.529 119 V N 3.720 123.544 119.914 -0.149 0.000 2.823 119 V HA 0.538 4.659 4.120 0.001 0.000 0.312 119 V C -1.240 174.805 176.094 -0.082 0.000 1.072 119 V CA -1.010 61.288 62.300 -0.003 0.000 0.937 119 V CB 2.228 34.062 31.823 0.019 0.000 1.013 119 V HN 0.915 nan 8.190 nan 0.000 0.430 120 W N 4.006 125.329 121.300 0.038 0.000 2.463 120 W HA 0.634 5.295 4.660 0.001 0.000 0.316 120 W C 0.247 176.829 176.519 0.104 0.000 1.004 120 W CA -0.354 57.023 57.345 0.055 0.000 1.309 120 W CB 1.632 31.107 29.460 0.025 0.000 1.288 120 W HN 0.487 nan 8.180 nan 0.000 0.423 124 D N 2.098 122.428 120.400 -0.117 0.000 2.368 124 D HA 0.218 4.858 4.640 0.001 0.000 0.268 124 D C 0.952 177.188 176.300 -0.107 0.000 1.298 124 D CA 0.961 54.895 54.000 -0.110 0.000 0.938 124 D CB 0.873 41.624 40.800 -0.083 0.000 1.101 124 D HN 0.616 nan 8.370 nan 0.000 0.509 125 T N 0.209 114.702 114.554 -0.102 0.000 3.085 125 T HA 0.452 4.802 4.350 0.001 0.000 0.264 125 T C 1.171 175.793 174.700 -0.131 0.000 1.019 125 T CA 0.119 62.183 62.100 -0.061 0.000 0.910 125 T CB 0.730 69.623 68.868 0.042 0.000 1.059 125 T HN 0.397 nan 8.240 nan 0.000 0.542 126 G N 1.166 109.775 108.800 -0.319 0.000 3.465 126 G HA2 -0.104 3.856 3.960 0.001 0.000 0.219 126 G HA3 -0.104 3.856 3.960 0.001 0.000 0.219 126 G C 0.715 175.274 174.900 -0.568 0.000 0.984 126 G CA 0.224 45.055 45.100 -0.449 0.000 0.864 126 G HN 0.316 nan 8.290 nan 0.000 0.485 127 M N 0.853 120.238 119.600 -0.359 0.000 2.296 127 M HA 0.177 4.658 4.480 0.001 0.000 0.265 127 M C 1.137 177.340 176.300 -0.162 0.000 1.064 127 M CA 1.766 56.942 55.300 -0.206 0.000 1.109 127 M CB -0.435 32.101 32.600 -0.106 0.000 1.396 127 M HN 0.334 nan 8.290 nan 0.000 0.430 128 H N -0.319 118.728 119.070 -0.039 0.000 2.713 128 H HA -0.205 4.352 4.556 0.001 0.000 0.311 128 H C 0.931 176.224 175.328 -0.059 0.000 1.175 128 H CA 1.244 57.262 56.048 -0.049 0.000 1.143 128 H CB -1.552 28.186 29.762 -0.041 0.000 1.434 128 H HN 0.590 nan 8.280 nan 0.000 0.418 129 R N -0.335 120.160 120.500 -0.008 0.000 2.055 129 R HA 0.354 4.694 4.340 0.001 0.000 0.190 129 R C 0.294 176.531 176.300 -0.105 0.000 1.443 129 R CA 0.121 56.194 56.100 -0.044 0.000 1.188 129 R CB 0.830 31.104 30.300 -0.044 0.000 1.068 129 R HN 0.145 nan 8.270 nan 0.000 0.475 130 L N -0.027 121.110 121.223 -0.143 0.000 2.323 130 L HA 0.598 4.938 4.340 0.001 0.000 0.265 130 L C -0.494 176.271 176.870 -0.175 0.000 1.012 130 L CA -0.416 54.264 54.840 -0.266 0.000 0.820 130 L CB 2.275 44.106 42.059 -0.379 0.000 1.334 130 L HN 0.721 nan 8.230 nan 0.000 0.427 131 G N 0.479 109.179 108.800 -0.165 0.000 2.484 131 G HA2 0.010 3.970 3.960 0.001 0.000 0.685 131 G HA3 0.010 3.970 3.960 0.001 0.000 0.685 131 G C -1.425 173.385 174.900 -0.150 0.000 1.294 131 G CA -1.056 43.983 45.100 -0.102 0.000 0.879 131 G HN 0.373 nan 8.290 nan 0.000 0.646 132 V N 2.006 121.765 119.914 -0.259 0.000 2.530 132 V HA 0.403 4.523 4.120 0.001 0.000 0.282 132 V C 1.351 177.308 176.094 -0.228 0.000 1.048 132 V CA -0.311 61.785 62.300 -0.339 0.000 0.997 132 V CB 1.093 32.529 31.823 -0.645 0.000 0.987 132 V HN 0.760 nan 8.190 nan 0.000 0.477 133 R N 4.837 125.251 120.500 -0.142 0.000 2.641 133 R HA 0.160 4.501 4.340 0.001 0.000 0.269 133 R C -1.555 174.675 176.300 -0.116 0.000 1.074 133 R CA -1.290 54.759 56.100 -0.085 0.000 1.133 133 R CB 0.125 30.410 30.300 -0.025 0.000 1.029 133 R HN 0.437 nan 8.270 nan 0.000 0.488 134 P HA -0.207 nan 4.420 nan 0.000 0.217 134 P C 0.362 177.635 177.300 -0.045 0.000 1.151 134 P CA 1.408 64.448 63.100 -0.100 0.000 0.849 134 P CB 0.239 31.915 31.700 -0.039 0.000 0.787 135 E N -1.922 118.268 120.200 -0.016 0.000 2.502 135 E HA -0.058 4.293 4.350 0.001 0.000 0.194 135 E C 1.322 177.938 176.600 0.027 0.000 1.062 135 E CA 0.399 56.807 56.400 0.013 0.000 0.867 135 E CB -0.009 29.699 29.700 0.014 0.000 0.888 135 E HN 0.148 nan 8.360 nan 0.000 0.510 136 Q N -2.219 117.590 119.800 0.015 0.000 2.171 136 Q HA 0.329 4.670 4.340 0.001 0.000 0.250 136 Q C 1.423 177.476 176.000 0.087 0.000 0.791 136 Q CA 0.532 56.369 55.803 0.057 0.000 0.950 136 Q CB 0.637 29.398 28.738 0.038 0.000 1.151 136 Q HN 0.201 nan 8.270 nan 0.000 0.480 137 A N 0.570 123.385 122.820 -0.009 0.000 1.933 137 A HA -0.208 4.113 4.320 0.001 0.000 0.218 137 A C 1.891 179.650 177.584 0.292 0.000 1.175 137 A CA 1.826 53.836 52.037 -0.044 0.000 0.628 137 A CB -0.194 18.494 19.000 -0.520 0.000 0.814 137 A HN 0.243 nan 8.150 nan 0.000 0.444 138 E N -0.087 120.308 120.200 0.325 0.000 2.072 138 E HA 0.010 4.361 4.350 0.001 0.000 0.191 138 E C 2.107 178.931 176.600 0.373 0.000 0.985 138 E CA 1.326 57.961 56.400 0.393 0.000 0.801 138 E CB -0.372 29.471 29.700 0.237 0.000 0.750 138 E HN 0.501 nan 8.360 nan 0.000 0.452 139 A N -0.350 122.641 122.820 0.284 0.000 1.897 139 A HA -0.109 4.212 4.320 0.001 0.000 0.215 139 A C 2.121 179.884 177.584 0.298 0.000 1.181 139 A CA 1.122 53.308 52.037 0.248 0.000 0.620 139 A CB -0.813 18.289 19.000 0.171 0.000 0.821 139 A HN 0.398 nan 8.150 nan 0.000 0.443 140 F N -0.880 119.172 119.950 0.170 0.000 2.102 140 F HA -0.175 4.353 4.527 0.001 0.000 0.298 140 F C 2.152 178.054 175.800 0.170 0.000 1.105 140 F CA 1.907 59.989 58.000 0.137 0.000 1.239 140 F CB -0.552 38.511 39.000 0.105 0.000 0.991 140 F HN 0.395 nan 8.300 nan 0.000 0.474 141 Y N -0.142 120.434 120.300 0.459 0.000 2.128 141 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 141 Y C 2.750 178.751 175.900 0.167 0.000 1.154 141 Y CA 2.414 60.727 58.100 0.356 0.000 1.149 141 Y CB -1.066 37.666 38.460 0.453 0.000 0.976 141 Y HN 0.267 nan 8.280 nan 0.000 0.505 142 H N 0.181 119.397 119.070 0.243 0.000 2.387 142 H HA -0.099 4.457 4.556 0.001 0.000 0.299 142 H C 2.215 177.503 175.328 -0.068 0.000 1.099 142 H CA 1.991 58.085 56.048 0.077 0.000 1.315 142 H CB -0.056 29.783 29.762 0.128 0.000 1.380 142 H HN 0.266 nan 8.280 nan 0.000 0.513 143 R N -0.309 120.136 120.500 -0.092 0.000 2.115 143 R HA -0.072 4.268 4.340 0.001 0.000 0.230 143 R C 2.297 178.433 176.300 -0.274 0.000 1.111 143 R CA 1.247 57.237 56.100 -0.184 0.000 0.976 143 R CB -0.144 30.049 30.300 -0.179 0.000 0.870 143 R HN 0.379 nan 8.270 nan 0.000 0.445 144 L N 0.301 121.338 121.223 -0.309 0.000 2.156 144 L HA -0.103 4.238 4.340 0.001 0.000 0.208 144 L C 2.259 178.929 176.870 -0.335 0.000 1.095 144 L CA 1.413 56.075 54.840 -0.297 0.000 0.770 144 L CB -0.509 41.394 42.059 -0.261 0.000 0.914 144 L HN 0.299 nan 8.230 nan 0.000 0.439 145 T N -4.069 110.215 114.554 -0.450 0.000 3.118 145 T HA -0.066 4.284 4.350 0.001 0.000 0.260 145 T C 1.503 176.019 174.700 -0.308 0.000 1.139 145 T CA 0.421 62.288 62.100 -0.388 0.000 1.085 145 T CB 0.011 68.635 68.868 -0.407 0.000 0.934 145 T HN 0.197 nan 8.240 nan 0.000 0.518 146 Q N -0.132 119.477 119.800 -0.318 0.000 2.247 146 Q HA 0.297 4.638 4.340 0.001 0.000 0.204 146 Q C 0.068 175.972 176.000 -0.160 0.000 0.872 146 Q CA -0.173 55.493 55.803 -0.229 0.000 0.951 146 Q CB -0.043 28.555 28.738 -0.233 0.000 1.099 146 Q HN 0.509 nan 8.270 nan 0.000 0.501 147 C N 2.338 121.540 119.300 -0.164 0.000 2.514 147 C HA 0.208 4.668 4.460 0.001 0.000 0.392 147 C C 1.659 176.586 174.990 -0.105 0.000 1.294 147 C CA -0.612 58.332 59.018 -0.124 0.000 1.957 147 C CB 0.576 28.240 27.740 -0.126 0.000 2.541 147 C HN 0.280 nan 8.230 nan 0.000 0.569 148 K N 2.434 122.784 120.400 -0.083 0.000 2.209 148 K HA -0.068 4.252 4.320 0.001 0.000 0.204 148 K C 1.161 177.719 176.600 -0.070 0.000 1.048 148 K CA 1.266 57.510 56.287 -0.071 0.000 0.940 148 K CB -0.145 32.321 32.500 -0.057 0.000 0.729 148 K HN 0.597 nan 8.250 nan 0.000 0.451 149 N N 0.266 118.922 118.700 -0.074 0.000 2.353 149 N HA 0.001 4.741 4.740 0.001 0.000 0.185 149 N C -0.434 175.030 175.510 -0.076 0.000 1.098 149 N CA 0.116 53.123 53.050 -0.072 0.000 0.872 149 N CB 0.733 39.178 38.487 -0.071 0.000 0.970 149 N HN -0.130 nan 8.380 nan 0.000 0.467 150 V N 2.493 122.354 119.914 -0.087 0.000 2.347 150 V HA 0.243 4.363 4.120 0.001 0.000 0.280 150 V C 0.720 176.750 176.094 -0.106 0.000 1.021 150 V CA -0.942 61.300 62.300 -0.097 0.000 0.847 150 V CB 1.520 33.275 31.823 -0.114 0.000 0.990 150 V HN 0.036 nan 8.190 nan 0.000 0.444 151 R N 3.828 124.265 120.500 -0.105 0.000 2.523 151 R HA 0.020 4.360 4.340 0.001 0.000 0.281 151 R C -0.027 176.192 176.300 -0.135 0.000 0.969 151 R CA 0.171 56.204 56.100 -0.113 0.000 1.093 151 R CB 0.356 30.580 30.300 -0.127 0.000 0.917 151 R HN 0.637 nan 8.270 nan 0.000 0.408 152 Q N 3.484 123.213 119.800 -0.119 0.000 2.227 152 Q HA 0.418 4.759 4.340 0.001 0.000 0.245 152 Q C -1.599 174.332 176.000 -0.115 0.000 0.926 152 Q CA -1.631 54.097 55.803 -0.125 0.000 0.895 152 Q CB 0.785 29.459 28.738 -0.106 0.000 1.230 152 Q HN 0.478 nan 8.270 nan 0.000 0.450 153 P HA 0.268 nan 4.420 nan 0.000 0.278 153 P C -0.616 176.576 177.300 -0.179 0.000 1.266 153 P CA -0.543 62.481 63.100 -0.126 0.000 0.807 153 P CB 0.811 32.460 31.700 -0.085 0.000 1.094 154 V N 2.696 122.507 119.914 -0.170 0.000 2.508 154 V HA 0.097 4.218 4.120 0.001 0.000 0.281 154 V C 0.824 176.837 176.094 -0.136 0.000 1.041 154 V CA -0.355 61.835 62.300 -0.184 0.000 1.016 154 V CB -0.115 31.539 31.823 -0.282 0.000 0.984 154 V HN 0.525 nan 8.190 nan 0.000 0.478 155 N N 4.559 123.065 118.700 -0.324 0.000 2.495 155 N HA 0.576 5.316 4.740 0.001 0.000 0.280 155 N C -0.636 174.835 175.510 -0.066 0.000 1.168 155 N CA -0.387 52.369 53.050 -0.489 0.000 0.978 155 N CB 2.123 39.670 38.487 -1.567 0.000 1.191 155 N HN 0.473 nan 8.380 nan 0.000 0.497 156 I N 0.748 121.396 120.570 0.130 0.000 2.418 156 I HA 0.318 4.488 4.170 0.001 0.000 0.287 156 I C -0.302 176.202 176.117 0.645 0.000 1.008 156 I CA -0.829 60.692 61.300 0.368 0.000 1.104 156 I CB 2.004 40.117 38.000 0.187 0.000 1.264 156 I HN 0.021 nan 8.210 nan 0.000 0.438 157 V N 5.103 125.365 119.914 0.580 0.000 2.864 157 V HA 0.809 4.929 4.120 0.001 0.000 0.314 157 V C -0.617 175.638 176.094 0.268 0.000 1.073 157 V CA 0.025 62.570 62.300 0.408 0.000 0.956 157 V CB 2.364 34.300 31.823 0.188 0.000 1.023 157 V HN 0.836 nan 8.190 nan 0.000 0.435 158 S N 2.591 118.328 115.700 0.061 0.000 2.643 158 S HA 0.677 5.147 4.470 0.001 0.000 0.270 158 S C -2.043 172.454 174.600 -0.172 0.000 1.166 158 S CA -0.460 57.711 58.200 -0.048 0.000 0.815 158 S CB 1.641 64.818 63.200 -0.037 0.000 1.139 158 S HN 1.093 nan 8.310 nan 0.000 0.472 159 H N 0.201 119.085 119.070 -0.311 0.000 2.894 159 H HA 0.577 5.134 4.556 0.001 0.000 0.367 159 H C -1.499 173.661 175.328 -0.281 0.000 1.144 159 H CA -0.579 55.272 56.048 -0.329 0.000 1.180 159 H CB 0.814 30.476 29.762 -0.167 0.000 1.758 159 H HN 0.502 nan 8.280 nan 0.000 0.541 160 F N 2.319 121.988 119.950 -0.468 0.000 2.399 160 F HA 0.370 4.898 4.527 0.001 0.000 0.342 160 F C 1.278 176.812 175.800 -0.443 0.000 1.106 160 F CA 0.103 57.849 58.000 -0.423 0.000 1.196 160 F CB 1.392 40.152 39.000 -0.399 0.000 1.163 160 F HN 0.731 nan 8.300 nan 0.000 0.547 161 A N 3.068 125.846 122.820 -0.070 0.000 2.115 161 A HA 0.212 4.533 4.320 0.001 0.000 0.211 161 A C 1.036 178.562 177.584 -0.097 0.000 1.169 161 A CA 0.201 52.175 52.037 -0.105 0.000 0.787 161 A CB 0.137 19.087 19.000 -0.084 0.000 0.858 161 A HN 0.806 nan 8.150 nan 0.000 0.474 162 R N -1.134 119.297 120.500 -0.114 0.000 2.648 162 R HA 0.340 4.681 4.340 0.001 0.000 0.341 162 R C 0.754 176.970 176.300 -0.140 0.000 1.154 162 R CA 0.468 56.507 56.100 -0.102 0.000 1.228 162 R CB 0.462 30.713 30.300 -0.082 0.000 1.311 162 R HN 0.262 nan 8.270 nan 0.000 0.659 163 A N 1.238 123.954 122.820 -0.173 0.000 2.066 163 A HA -0.146 4.174 4.320 0.001 0.000 0.218 163 A C 1.457 179.140 177.584 0.165 0.000 1.157 163 A CA 1.339 53.259 52.037 -0.196 0.000 0.670 163 A CB -0.084 18.778 19.000 -0.229 0.000 0.804 163 A HN 0.435 nan 8.150 nan 0.000 0.453 164 D N -0.086 120.371 120.400 0.096 0.000 2.336 164 D HA -0.018 4.622 4.640 0.001 0.000 0.229 164 D C -0.062 176.301 176.300 0.105 0.000 1.061 164 D CA 0.266 54.338 54.000 0.120 0.000 0.875 164 D CB -0.256 40.600 40.800 0.093 0.000 0.904 164 D HN 0.540 nan 8.370 nan 0.000 0.525 165 E N 1.284 121.550 120.200 0.110 0.000 3.303 165 E HA 0.132 4.483 4.350 0.001 0.000 0.215 165 E C -1.829 174.861 176.600 0.151 0.000 1.181 165 E CA -1.577 54.877 56.400 0.089 0.000 0.998 165 E CB 1.509 31.234 29.700 0.043 0.000 1.312 165 E HN 0.059 nan 8.360 nan 0.000 0.412 166 P HA -0.216 nan 4.420 nan 0.000 0.220 166 P C 0.735 178.122 177.300 0.145 0.000 1.144 166 P CA 1.116 64.348 63.100 0.220 0.000 0.800 166 P CB 0.320 31.993 31.700 -0.046 0.000 0.772 167 K N -0.514 119.935 120.400 0.082 0.000 2.296 167 K HA 0.013 4.333 4.320 0.001 0.000 0.200 167 K C 1.291 177.926 176.600 0.058 0.000 1.048 167 K CA 0.497 56.817 56.287 0.054 0.000 0.966 167 K CB -0.334 32.184 32.500 0.029 0.000 0.754 167 K HN 0.348 nan 8.250 nan 0.000 0.466 168 C N -0.770 118.567 119.300 0.061 0.000 2.405 168 C HA 0.572 5.032 4.460 0.001 0.000 0.365 168 C C 1.495 176.509 174.990 0.039 0.000 1.233 168 C CA -1.114 57.926 59.018 0.036 0.000 2.230 168 C CB 0.652 28.401 27.740 0.015 0.000 2.443 168 C HN 0.397 nan 8.230 nan 0.000 0.556 169 G N 0.987 109.799 108.800 0.021 0.000 3.332 169 G HA2 0.382 4.342 3.960 0.001 0.000 0.242 169 G HA3 0.382 4.342 3.960 0.001 0.000 0.242 169 G C 1.130 176.001 174.900 -0.048 0.000 1.276 169 G CA 0.580 45.686 45.100 0.009 0.000 0.988 169 G HN 1.292 nan 8.290 nan 0.000 0.517 170 A N 0.368 123.139 122.820 -0.082 0.000 1.858 170 A HA -0.050 4.271 4.320 0.001 0.000 0.216 170 A C 2.493 179.940 177.584 -0.229 0.000 1.190 170 A CA 2.286 54.249 52.037 -0.123 0.000 0.617 170 A CB -0.777 18.153 19.000 -0.116 0.000 0.827 170 A HN 0.281 nan 8.150 nan 0.000 0.443 171 T N -0.038 114.240 114.554 -0.459 0.000 2.746 171 T HA -0.117 4.233 4.350 0.001 0.000 0.267 171 T C 1.787 176.138 174.700 -0.583 0.000 1.039 171 T CA 1.897 63.472 62.100 -0.875 0.000 1.142 171 T CB -0.281 67.448 68.868 -1.898 0.000 0.866 171 T HN 0.623 nan 8.240 nan 0.000 0.444 172 E N 0.847 120.825 120.200 -0.369 0.000 2.204 172 E HA -0.021 4.330 4.350 0.001 0.000 0.194 172 E C 2.241 178.824 176.600 -0.027 0.000 0.989 172 E CA 0.795 57.126 56.400 -0.114 0.000 0.824 172 E CB -0.043 29.668 29.700 0.018 0.000 0.756 172 E HN 0.417 nan 8.360 nan 0.000 0.477 173 K N 0.484 120.859 120.400 -0.041 0.000 2.057 173 K HA -0.118 4.202 4.320 0.001 0.000 0.206 173 K C 2.198 178.822 176.600 0.039 0.000 1.050 173 K CA 1.154 57.444 56.287 0.006 0.000 0.935 173 K CB -0.072 32.425 32.500 -0.005 0.000 0.715 173 K HN 0.179 nan 8.250 nan 0.000 0.439 174 Q N 0.440 120.260 119.800 0.034 0.000 2.079 174 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 174 Q C 2.077 178.199 176.000 0.203 0.000 0.974 174 Q CA 0.863 56.731 55.803 0.108 0.000 0.840 174 Q CB -0.076 28.766 28.738 0.174 0.000 0.898 174 Q HN 0.132 nan 8.270 nan 0.000 0.430 175 L N 0.647 122.000 121.223 0.217 0.000 2.046 175 L HA -0.120 4.220 4.340 0.001 0.000 0.208 175 L C 2.264 179.301 176.870 0.279 0.000 1.077 175 L CA 1.868 56.889 54.840 0.302 0.000 0.747 175 L CB -1.251 40.944 42.059 0.227 0.000 0.896 175 L HN 0.141 nan 8.230 nan 0.000 0.432 176 A N -0.546 122.380 122.820 0.177 0.000 1.902 176 A HA -0.191 4.129 4.320 0.001 0.000 0.217 176 A C 2.294 179.967 177.584 0.148 0.000 1.181 176 A CA 1.907 54.032 52.037 0.146 0.000 0.623 176 A CB -0.645 18.412 19.000 0.096 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.443 177 I N -2.182 118.476 120.570 0.147 0.000 2.252 177 I HA -0.184 3.987 4.170 0.001 0.000 0.245 177 I C 2.338 178.562 176.117 0.178 0.000 1.102 177 I CA 1.287 62.665 61.300 0.130 0.000 1.385 177 I CB -0.339 37.718 38.000 0.093 0.000 1.064 177 I HN 0.405 nan 8.210 nan 0.000 0.414 178 F N 2.317 122.309 119.950 0.071 0.000 2.102 178 F HA -0.235 4.292 4.527 0.001 0.000 0.298 178 F C 2.415 178.255 175.800 0.067 0.000 1.105 178 F CA 1.733 59.772 58.000 0.065 0.000 1.239 178 F CB -0.417 38.611 39.000 0.047 0.000 0.991 178 F HN 0.074 nan 8.300 nan 0.000 0.474 179 N N -0.297 118.528 118.700 0.208 0.000 2.120 179 N HA -0.150 4.590 4.740 0.001 0.000 0.188 179 N C 1.798 177.307 175.510 -0.002 0.000 1.024 179 N CA 2.003 55.107 53.050 0.089 0.000 0.852 179 N CB -0.833 37.775 38.487 0.202 0.000 1.003 179 N HN 0.309 nan 8.380 nan 0.000 0.424 180 T N 0.763 115.344 114.554 0.045 0.000 2.746 180 T HA -0.111 4.239 4.350 0.001 0.000 0.267 180 T C 1.659 176.355 174.700 -0.008 0.000 1.039 180 T CA 0.748 62.863 62.100 0.025 0.000 1.142 180 T CB -0.390 68.512 68.868 0.058 0.000 0.866 180 T HN 0.268 nan 8.240 nan 0.000 0.444 181 F N 0.873 120.724 119.950 -0.166 0.000 2.259 181 F HA -0.056 4.471 4.527 0.001 0.000 0.298 181 F C 2.037 177.641 175.800 -0.327 0.000 1.088 181 F CA 0.589 58.452 58.000 -0.229 0.000 1.358 181 F CB -0.190 38.674 39.000 -0.226 0.000 1.040 181 F HN 0.132 nan 8.300 nan 0.000 0.505 182 C N 0.983 120.001 119.300 -0.471 0.000 2.481 182 C HA 0.016 4.476 4.460 0.001 0.000 0.275 182 C C 0.776 175.521 174.990 -0.408 0.000 1.419 182 C CA -0.288 58.385 59.018 -0.575 0.000 1.773 182 C CB -1.669 25.723 27.740 -0.580 0.000 1.862 182 C HN 0.307 nan 8.230 nan 0.000 0.530 183 E N 0.656 120.683 120.200 -0.289 0.000 2.558 183 E HA 0.280 4.630 4.350 0.001 0.000 0.255 183 E C 1.299 177.769 176.600 -0.218 0.000 0.968 183 E CA 0.870 57.157 56.400 -0.188 0.000 0.939 183 E CB -0.003 29.624 29.700 -0.122 0.000 0.921 183 E HN 0.570 nan 8.360 nan 0.000 0.477 184 G N 3.248 111.954 108.800 -0.156 0.000 2.184 184 G HA2 -0.345 3.616 3.960 0.001 0.000 0.264 184 G HA3 -0.345 3.616 3.960 0.001 0.000 0.264 184 G C 0.030 174.833 174.900 -0.163 0.000 0.975 184 G CA 0.363 45.381 45.100 -0.137 0.000 0.642 184 G HN 0.437 nan 8.290 nan 0.000 0.536 185 K N 1.221 121.480 120.400 -0.234 0.000 2.138 185 K HA 0.538 4.858 4.320 0.001 0.000 0.263 185 K C -1.645 174.879 176.600 -0.126 0.000 0.965 185 K CA -1.481 54.670 56.287 -0.226 0.000 0.868 185 K CB 2.058 34.284 32.500 -0.456 0.000 1.083 185 K HN 0.164 nan 8.250 nan 0.000 0.443 186 P HA 0.298 nan 4.420 nan 0.000 0.312 186 P C -0.189 177.086 177.300 -0.041 0.000 1.308 186 P CA -0.226 62.852 63.100 -0.036 0.000 0.743 186 P CB 0.318 32.007 31.700 -0.019 0.000 1.364 187 G N -0.716 108.056 108.800 -0.047 0.000 2.722 187 G HA2 -0.091 3.870 3.960 0.001 0.000 0.686 187 G HA3 -0.091 3.870 3.960 0.001 0.000 0.686 187 G C -0.648 174.206 174.900 -0.076 0.000 1.282 187 G CA -0.764 44.278 45.100 -0.097 0.000 0.817 187 G HN 0.631 nan 8.290 nan 0.000 0.605 188 Q N 0.582 120.296 119.800 -0.143 0.000 2.354 188 Q HA 0.493 4.834 4.340 0.001 0.000 0.244 188 Q C 0.718 176.800 176.000 0.137 0.000 0.969 188 Q CA 0.171 55.997 55.803 0.038 0.000 0.885 188 Q CB 1.198 30.011 28.738 0.125 0.000 1.241 188 Q HN 0.598 nan 8.270 nan 0.000 0.461 189 R N 0.256 120.993 120.500 0.396 0.000 2.599 189 R HA 0.548 4.888 4.340 0.001 0.000 0.295 189 R C -0.822 175.869 176.300 0.653 0.000 0.963 189 R CA -0.345 56.037 56.100 0.469 0.000 0.883 189 R CB 1.929 32.310 30.300 0.135 0.000 1.171 189 R HN 0.454 nan 8.270 nan 0.000 0.450 190 S N 2.389 118.462 115.700 0.623 0.000 2.614 190 S HA 0.454 4.925 4.470 0.001 0.000 0.275 190 S C -0.496 174.082 174.600 -0.037 0.000 1.161 190 S CA -0.525 57.859 58.200 0.306 0.000 0.969 190 S CB 1.052 64.294 63.200 0.070 0.000 1.059 190 S HN 0.750 nan 8.310 nan 0.000 0.482 191 I N 2.968 123.429 120.570 -0.182 0.000 4.983 191 I HA 0.477 4.647 4.170 0.001 0.000 0.346 191 I C 0.288 176.104 176.117 -0.502 0.000 1.261 191 I CA 0.040 61.002 61.300 -0.563 0.000 1.406 191 I CB 0.329 37.635 38.000 -1.157 0.000 1.529 191 I HN 0.652 nan 8.210 nan 0.000 0.524 192 A N 1.654 124.387 122.820 -0.146 0.000 2.301 192 A HA 0.811 5.132 4.320 0.001 0.000 0.298 192 A C 0.136 177.770 177.584 0.083 0.000 1.185 192 A CA 0.328 52.386 52.037 0.034 0.000 0.830 192 A CB 0.616 19.745 19.000 0.217 0.000 1.112 192 A HN 0.379 nan 8.150 nan 0.000 0.508 193 A N 1.555 124.465 122.820 0.150 0.000 3.521 193 A HA 0.680 5.001 4.320 0.001 0.000 0.181 193 A C 1.563 179.224 177.584 0.129 0.000 1.386 193 A CA 0.488 52.624 52.037 0.164 0.000 0.873 193 A CB -0.466 18.726 19.000 0.320 0.000 1.634 193 A HN 0.814 nan 8.150 nan 0.000 0.551 194 S N -0.347 115.424 115.700 0.118 0.000 2.359 194 S HA -0.153 4.318 4.470 0.001 0.000 0.223 194 S C 1.984 176.610 174.600 0.043 0.000 1.039 194 S CA 2.081 60.307 58.200 0.044 0.000 1.042 194 S CB -0.793 62.433 63.200 0.044 0.000 0.915 194 S HN 1.009 nan 8.310 nan 0.000 0.439 195 G N 0.978 109.849 108.800 0.119 0.000 2.433 195 G HA2 -0.072 3.888 3.960 0.001 0.000 0.216 195 G HA3 -0.072 3.888 3.960 0.001 0.000 0.216 195 G C 1.486 176.548 174.900 0.271 0.000 1.186 195 G CA 0.976 46.165 45.100 0.149 0.000 0.779 195 G HN 0.582 nan 8.290 nan 0.000 0.543 196 G N 0.866 109.871 108.800 0.341 0.000 2.442 196 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 196 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 196 G C 1.772 176.926 174.900 0.423 0.000 1.141 196 G CA 0.837 46.224 45.100 0.479 0.000 0.763 196 G HN 0.459 nan 8.290 nan 0.000 0.554 197 I N 0.097 120.820 120.570 0.254 0.000 2.202 197 I HA -0.115 4.056 4.170 0.001 0.000 0.242 197 I C 2.644 178.882 176.117 0.200 0.000 1.091 197 I CA 0.847 62.244 61.300 0.162 0.000 1.368 197 I CB -0.168 37.804 38.000 -0.047 0.000 1.058 197 I HN 0.138 nan 8.210 nan 0.000 0.410 198 L N -0.223 121.026 121.223 0.044 0.000 2.131 198 L HA -0.080 4.261 4.340 0.001 0.000 0.206 198 L C 2.137 179.004 176.870 -0.005 0.000 1.087 198 L CA 0.972 55.779 54.840 -0.056 0.000 0.767 198 L CB -0.233 41.579 42.059 -0.411 0.000 0.917 198 L HN 0.229 nan 8.230 nan 0.000 0.441 199 L N -2.584 118.634 121.223 -0.009 0.000 2.556 199 L HA 0.079 4.420 4.340 0.001 0.000 0.226 199 L C -0.255 176.262 176.870 -0.589 0.000 1.089 199 L CA -0.029 54.643 54.840 -0.281 0.000 0.864 199 L CB 0.186 42.033 42.059 -0.353 0.000 1.067 199 L HN 0.235 nan 8.230 nan 0.000 0.477 200 W N 0.688 121.963 121.300 -0.040 0.000 2.483 200 W HA 0.374 5.034 4.660 -0.000 0.000 0.291 200 W C -1.962 174.431 176.519 -0.210 0.000 0.997 200 W CA -1.669 55.615 57.345 -0.102 0.000 1.591 200 W CB 0.275 29.667 29.460 -0.113 0.000 1.434 200 W HN -0.246 nan 8.180 nan 0.000 0.420 201 P HA -0.219 nan 4.420 nan 0.000 0.221 201 P C 1.084 178.049 177.300 -0.558 0.000 1.150 201 P CA 1.589 64.267 63.100 -0.703 0.000 0.800 201 P CB 0.392 31.851 31.700 -0.402 0.000 0.787 202 Q N 0.689 120.346 119.800 -0.239 0.000 2.443 202 Q HA -0.094 4.246 4.340 0.001 0.000 0.213 202 Q C 1.758 177.521 176.000 -0.395 0.000 0.982 202 Q CA 1.676 57.354 55.803 -0.209 0.000 0.894 202 Q CB -1.470 27.250 28.738 -0.030 0.000 0.947 202 Q HN 0.390 nan 8.270 nan 0.000 0.480 203 S N -1.989 113.546 115.700 -0.275 0.000 2.554 203 S HA 0.147 4.618 4.470 0.001 0.000 0.226 203 S C 1.034 175.516 174.600 -0.197 0.000 0.980 203 S CA -0.485 57.554 58.200 -0.269 0.000 0.939 203 S CB -0.269 63.126 63.200 0.326 0.000 0.832 203 S HN 0.472 nan 8.310 nan 0.000 0.486 204 H N 0.798 119.687 119.070 -0.302 0.000 2.326 204 H HA 0.063 4.619 4.556 0.001 0.000 0.301 204 H C 0.493 175.853 175.328 0.054 0.000 1.081 204 H CA 0.962 56.960 56.048 -0.084 0.000 1.334 204 H CB -0.196 29.529 29.762 -0.060 0.000 1.385 204 H HN 0.368 nan 8.280 nan 0.000 0.504 205 F N 0.081 120.195 119.950 0.273 0.000 1.897 205 F HA -0.458 4.070 4.527 0.001 0.000 0.219 205 F C 1.750 177.680 175.800 0.217 0.000 0.336 205 F CA 1.128 59.276 58.000 0.246 0.000 0.735 205 F CB -0.728 38.456 39.000 0.307 0.000 2.719 205 F HN 0.214 nan 8.300 nan 0.000 0.502 206 D N -1.789 118.935 120.400 0.540 0.000 2.162 206 D HA -0.019 4.622 4.640 0.001 0.000 0.205 206 D C -0.131 176.299 176.300 0.217 0.000 0.964 206 D CA 1.598 55.822 54.000 0.374 0.000 0.847 206 D CB 0.019 41.140 40.800 0.535 0.000 0.988 206 D HN 0.208 nan 8.370 nan 0.000 0.480 207 W N 0.849 122.311 121.300 0.270 0.000 2.883 207 W HA 0.394 5.054 4.660 0.001 0.000 0.335 207 W C -0.506 176.059 176.519 0.076 0.000 1.083 207 W CA -0.945 56.491 57.345 0.152 0.000 1.233 207 W CB 1.322 30.878 29.460 0.160 0.000 1.412 207 W HN -0.347 nan 8.180 nan 0.000 0.490 208 V N 0.469 120.500 119.914 0.194 0.000 2.815 208 V HA 0.720 4.840 4.120 0.001 0.000 0.314 208 V C -0.291 175.837 176.094 0.057 0.000 1.064 208 V CA -1.666 60.681 62.300 0.078 0.000 0.952 208 V CB 2.017 33.803 31.823 -0.061 0.000 1.020 208 V HN 0.602 nan 8.190 nan 0.000 0.439 209 R N 2.887 123.400 120.500 0.021 0.000 2.587 209 R HA 0.396 4.736 4.340 0.001 0.000 0.283 209 R C -2.801 173.496 176.300 -0.006 0.000 1.472 209 R CA -1.548 54.551 56.100 -0.003 0.000 1.578 209 R CB 1.173 31.450 30.300 -0.038 0.000 1.130 209 R HN 0.613 nan 8.270 nan 0.000 0.602 210 P HA 0.063 nan 4.420 nan 0.000 0.276 210 P C -0.218 177.013 177.300 -0.115 0.000 1.243 210 P CA 0.240 63.290 63.100 -0.085 0.000 0.768 210 P CB 1.945 33.561 31.700 -0.140 0.000 0.856 211 G N 2.755 111.497 108.800 -0.096 0.000 2.560 211 G HA2 0.046 4.007 3.960 0.001 0.000 0.212 211 G HA3 0.046 4.007 3.960 0.001 0.000 0.212 211 G C 1.161 175.849 174.900 -0.353 0.000 2.038 211 G CA -0.238 44.737 45.100 -0.207 0.000 0.728 211 G HN 0.440 nan 8.290 nan 0.000 0.784 212 I N 0.771 121.232 120.570 -0.182 0.000 2.185 212 I HA -0.155 4.015 4.170 0.001 0.000 0.246 212 I C 2.444 178.507 176.117 -0.091 0.000 1.088 212 I CA 1.243 62.472 61.300 -0.120 0.000 1.347 212 I CB 0.079 37.889 38.000 -0.317 0.000 1.041 212 I HN 0.266 nan 8.210 nan 0.000 0.415 213 I N 0.387 120.878 120.570 -0.131 0.000 2.756 213 I HA -0.246 3.924 4.170 0.001 0.000 0.262 213 I C 2.162 178.170 176.117 -0.182 0.000 1.225 213 I CA 0.850 62.075 61.300 -0.125 0.000 1.472 213 I CB -0.029 37.880 38.000 -0.152 0.000 1.094 213 I HN 0.366 nan 8.210 nan 0.000 0.454 214 L N 0.183 121.201 121.223 -0.342 0.000 2.191 214 L HA -0.221 4.120 4.340 0.001 0.000 0.212 214 L C 1.379 177.870 176.870 -0.632 0.000 1.103 214 L CA 1.685 56.210 54.840 -0.525 0.000 0.769 214 L CB -0.393 41.205 42.059 -0.769 0.000 0.908 214 L HN 0.300 nan 8.230 nan 0.000 0.438 215 Y N -0.542 119.624 120.300 -0.222 0.000 2.470 215 Y HA 0.282 4.832 4.550 0.001 0.000 0.284 215 Y C 1.571 177.439 175.900 -0.054 0.000 1.188 215 Y CA 0.341 58.310 58.100 -0.218 0.000 1.269 215 Y CB -0.066 38.151 38.460 -0.404 0.000 1.094 215 Y HN 0.290 nan 8.280 nan 0.000 0.518 216 G N 0.620 109.439 108.800 0.032 0.000 2.176 216 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 216 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 216 G C -0.491 174.463 174.900 0.091 0.000 1.024 216 G CA 0.242 45.389 45.100 0.078 0.000 0.755 216 G HN 0.176 nan 8.290 nan 0.000 0.507 217 V N 0.062 120.014 119.914 0.064 0.000 2.604 217 V HA 0.730 4.851 4.120 0.001 0.000 0.305 217 V C 0.742 176.841 176.094 0.008 0.000 1.043 217 V CA -0.185 62.134 62.300 0.032 0.000 0.888 217 V CB 1.837 33.657 31.823 -0.005 0.000 0.995 217 V HN 0.572 nan 8.190 nan 0.000 0.429 218 S N 5.373 121.108 115.700 0.058 0.000 2.564 218 S HA 0.343 4.813 4.470 0.001 0.000 0.278 218 S C -1.362 173.256 174.600 0.029 0.000 1.333 218 S CA -0.876 57.379 58.200 0.092 0.000 1.048 218 S CB 1.152 64.492 63.200 0.233 0.000 0.900 218 S HN 0.707 nan 8.310 nan 0.000 0.505 219 P HA 0.203 nan 4.420 nan 0.000 0.257 219 P C 0.083 177.517 177.300 0.224 0.000 1.241 219 P CA 0.087 63.292 63.100 0.174 0.000 0.816 219 P CB 0.123 31.929 31.700 0.177 0.000 1.150 220 L N -0.031 121.282 121.223 0.150 0.000 2.482 220 L HA 0.312 4.652 4.340 0.001 0.000 0.242 220 L C 1.201 178.148 176.870 0.128 0.000 1.210 220 L CA -0.246 54.679 54.840 0.142 0.000 0.819 220 L CB 0.121 42.271 42.059 0.151 0.000 1.203 220 L HN -0.252 nan 8.230 nan 0.000 0.495 221 K N 0.349 120.809 120.400 0.099 0.000 3.278 221 K HA 0.146 4.466 4.320 0.001 0.000 0.200 221 K C -1.204 175.431 176.600 0.058 0.000 1.107 221 K CA -0.234 56.098 56.287 0.074 0.000 0.923 221 K CB 0.313 32.850 32.500 0.062 0.000 0.787 221 K HN 0.630 nan 8.250 nan 0.000 0.481 222 D N -0.679 119.759 120.400 0.065 0.000 2.496 222 D HA 0.123 4.764 4.640 0.001 0.000 0.283 222 D C 0.620 176.947 176.300 0.045 0.000 1.214 222 D CA -0.546 53.482 54.000 0.047 0.000 1.089 222 D CB 0.442 41.270 40.800 0.046 0.000 1.141 222 D HN -0.039 nan 8.370 nan 0.000 0.580 223 R N -0.322 120.196 120.500 0.030 0.000 2.423 223 R HA 0.168 4.509 4.340 0.001 0.000 0.248 223 R C 0.129 176.444 176.300 0.025 0.000 1.019 223 R CA -0.175 55.939 56.100 0.023 0.000 1.119 223 R CB -0.452 29.855 30.300 0.012 0.000 1.176 223 R HN 0.456 nan 8.270 nan 0.000 0.526 224 S N 0.310 116.040 115.700 0.049 0.000 2.580 224 S HA 0.249 4.720 4.470 0.001 0.000 0.274 224 S C 0.524 175.178 174.600 0.090 0.000 1.329 224 S CA -0.627 57.607 58.200 0.056 0.000 1.036 224 S CB 1.606 64.869 63.200 0.104 0.000 0.919 224 S HN 0.237 nan 8.310 nan 0.000 0.515 225 T N -1.199 113.394 114.554 0.066 0.000 2.883 225 T HA 0.675 5.026 4.350 0.001 0.000 0.284 225 T C 1.337 176.133 174.700 0.161 0.000 1.041 225 T CA -0.377 61.774 62.100 0.085 0.000 1.007 225 T CB 0.809 69.699 68.868 0.038 0.000 1.220 225 T HN 0.674 nan 8.240 nan 0.000 0.552 226 G N -0.324 108.571 108.800 0.158 0.000 2.443 226 G HA2 0.125 4.085 3.960 0.001 0.000 0.219 226 G HA3 0.125 4.085 3.960 0.001 0.000 0.219 226 G C 1.561 176.574 174.900 0.189 0.000 1.131 226 G CA 0.595 45.831 45.100 0.227 0.000 0.775 226 G HN 1.097 nan 8.290 nan 0.000 0.547 227 A N 0.678 123.544 122.820 0.075 0.000 2.172 227 A HA 0.073 4.393 4.320 0.001 0.000 0.216 227 A C 1.839 179.376 177.584 -0.077 0.000 1.154 227 A CA 1.656 53.703 52.037 0.017 0.000 0.701 227 A CB -0.198 18.800 19.000 -0.002 0.000 0.789 227 A HN 0.284 nan 8.150 nan 0.000 0.465 228 D N -1.382 118.891 120.400 -0.212 0.000 2.312 228 D HA 0.008 4.649 4.640 0.001 0.000 0.211 228 D C 0.471 176.289 176.300 -0.803 0.000 0.964 228 D CA 1.032 54.702 54.000 -0.550 0.000 0.877 228 D CB -0.109 40.199 40.800 -0.819 0.000 0.924 228 D HN 0.581 nan 8.370 nan 0.000 0.515 229 F N -1.574 118.385 119.950 0.015 0.000 2.683 229 F HA 0.346 4.873 4.527 0.000 0.000 0.306 229 F C 1.614 177.430 175.800 0.028 0.000 1.102 229 F CA -0.250 57.758 58.000 0.014 0.000 1.244 229 F CB 0.830 39.836 39.000 0.010 0.000 1.029 229 F HN -0.077 nan 8.300 nan 0.000 0.545 230 G N 0.353 109.232 108.800 0.131 0.000 2.143 230 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 230 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 230 G C -0.112 174.943 174.900 0.259 0.000 0.991 230 G CA -0.064 45.133 45.100 0.162 0.000 0.689 230 G HN 0.351 nan 8.290 nan 0.000 0.522 231 C N 0.836 120.265 119.300 0.215 0.000 2.341 231 C HA 0.667 5.128 4.460 0.001 0.000 0.338 231 C C 0.591 175.670 174.990 0.148 0.000 1.257 231 C CA -0.684 58.461 59.018 0.211 0.000 1.883 231 C CB 1.186 29.014 27.740 0.147 0.000 2.334 231 C HN 0.590 nan 8.230 nan 0.000 0.524 232 Q N 4.072 123.953 119.800 0.135 0.000 2.241 232 Q HA 0.326 4.666 4.340 0.001 0.000 0.254 232 Q C -2.314 173.734 176.000 0.079 0.000 0.917 232 Q CA -1.520 54.310 55.803 0.045 0.000 0.919 232 Q CB 1.273 29.973 28.738 -0.063 0.000 1.237 232 Q HN 0.512 nan 8.270 nan 0.000 0.434 233 P HA -0.063 nan 4.420 nan 0.000 0.267 233 P C -0.021 177.371 177.300 0.152 0.000 1.205 233 P CA 0.220 63.397 63.100 0.128 0.000 0.765 233 P CB 1.082 32.855 31.700 0.121 0.000 0.828 234 V N 3.588 123.635 119.914 0.222 0.000 2.685 234 V HA 0.049 4.170 4.120 0.001 0.000 0.244 234 V C 1.476 177.745 176.094 0.291 0.000 1.054 234 V CA 1.178 63.631 62.300 0.255 0.000 1.076 234 V CB -0.362 31.636 31.823 0.291 0.000 0.725 234 V HN 0.556 nan 8.190 nan 0.000 0.467 235 M N 0.328 120.138 119.600 0.350 0.000 2.318 235 M HA 0.434 4.915 4.480 0.001 0.000 0.347 235 M C -0.905 175.522 176.300 0.212 0.000 1.175 235 M CA 0.244 55.678 55.300 0.224 0.000 1.075 235 M CB 1.591 34.252 32.600 0.102 0.000 1.614 235 M HN 0.133 nan 8.290 nan 0.000 0.456 236 S N 4.707 120.450 115.700 0.071 0.000 2.707 236 S HA 0.442 4.912 4.470 0.001 0.000 0.303 236 S C -1.201 173.277 174.600 -0.202 0.000 1.132 236 S CA -0.683 57.517 58.200 -0.000 0.000 1.046 236 S CB 1.361 64.555 63.200 -0.009 0.000 1.004 236 S HN 0.698 nan 8.310 nan 0.000 0.483 237 L N 5.455 126.365 121.223 -0.522 0.000 2.283 237 L HA 0.590 4.930 4.340 0.001 0.000 0.287 237 L C 0.342 176.949 176.870 -0.438 0.000 1.073 237 L CA 0.482 54.918 54.840 -0.674 0.000 0.822 237 L CB 0.154 41.346 42.059 -1.445 0.000 1.186 237 L HN 0.746 nan 8.230 nan 0.000 0.436 238 T N 1.226 115.609 114.554 -0.286 0.000 2.926 238 T HA 0.892 5.242 4.350 0.001 0.000 0.289 238 T C -0.203 174.389 174.700 -0.180 0.000 1.054 238 T CA -0.349 61.629 62.100 -0.203 0.000 1.015 238 T CB 1.873 70.656 68.868 -0.141 0.000 1.167 238 T HN 0.624 nan 8.240 nan 0.000 0.526 239 S N -0.586 115.024 115.700 -0.150 0.000 2.862 239 S HA 0.758 5.229 4.470 0.001 0.000 0.300 239 S C -1.620 172.915 174.600 -0.108 0.000 1.240 239 S CA -0.627 57.494 58.200 -0.132 0.000 1.025 239 S CB 0.882 63.989 63.200 -0.155 0.000 1.340 239 S HN 1.059 nan 8.310 nan 0.000 0.544 240 S N 0.148 115.787 115.700 -0.101 0.000 2.607 240 S HA 0.621 5.092 4.470 0.001 0.000 0.273 240 S C -1.537 173.011 174.600 -0.087 0.000 1.148 240 S CA -0.694 57.455 58.200 -0.084 0.000 0.833 240 S CB 1.182 64.341 63.200 -0.068 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.470 241 L N 2.310 123.487 121.223 -0.076 0.000 2.371 241 L HA 0.467 4.807 4.340 0.001 0.000 0.272 241 L C 0.855 177.686 176.870 -0.065 0.000 1.124 241 L CA -0.197 54.597 54.840 -0.076 0.000 0.816 241 L CB 0.530 42.549 42.059 -0.067 0.000 1.129 241 L HN 0.767 nan 8.230 nan 0.000 0.448 242 I N -0.390 120.140 120.570 -0.067 0.000 4.082 242 I HA 0.606 4.776 4.170 0.001 0.000 0.337 242 I C 0.285 176.372 176.117 -0.049 0.000 1.352 242 I CA -0.172 61.095 61.300 -0.056 0.000 1.097 242 I CB 0.591 38.555 38.000 -0.059 0.000 1.048 242 I HN 0.498 nan 8.210 nan 0.000 0.393 243 A N 0.500 123.288 122.820 -0.052 0.000 2.590 243 A HA 0.686 5.007 4.320 0.001 0.000 0.296 243 A C -1.523 176.034 177.584 -0.045 0.000 1.050 243 A CA -0.411 51.600 52.037 -0.044 0.000 0.697 243 A CB 1.508 20.482 19.000 -0.043 0.000 1.277 243 A HN -0.046 nan 8.150 nan 0.000 0.411 244 V N 2.861 122.755 119.914 -0.033 0.000 2.447 244 V HA 0.556 4.676 4.120 0.001 0.000 0.292 244 V C -0.117 175.970 176.094 -0.013 0.000 1.021 244 V CA -0.334 61.949 62.300 -0.028 0.000 0.850 244 V CB 1.485 33.294 31.823 -0.024 0.000 1.005 244 V HN 0.929 nan 8.190 nan 0.000 0.426 245 R N 2.631 123.127 120.500 -0.006 0.000 2.854 245 R HA 0.646 4.987 4.340 0.001 0.000 0.271 245 R C -0.815 175.513 176.300 0.047 0.000 0.996 245 R CA -1.022 55.088 56.100 0.017 0.000 0.961 245 R CB 1.984 32.295 30.300 0.018 0.000 1.182 245 R HN 0.500 nan 8.270 nan 0.000 0.479 246 E N 1.348 121.584 120.200 0.060 0.000 2.366 246 E HA 0.140 4.491 4.350 0.001 0.000 0.266 246 E C -0.788 175.907 176.600 0.157 0.000 1.051 246 E CA 0.005 56.455 56.400 0.083 0.000 0.884 246 E CB 1.079 30.809 29.700 0.050 0.000 1.006 246 E HN 0.413 nan 8.360 nan 0.000 0.417 247 H N 0.190 119.282 119.070 0.037 0.000 2.961 247 H HA 0.415 4.971 4.556 0.001 0.000 0.371 247 H C -1.070 174.285 175.328 0.044 0.000 1.190 247 H CA -0.590 55.490 56.048 0.053 0.000 1.138 247 H CB 1.275 31.096 29.762 0.098 0.000 1.816 247 H HN 0.210 nan 8.280 nan 0.000 0.551 248 K N 1.711 121.862 120.400 -0.415 0.000 2.340 248 K HA 0.706 5.027 4.320 0.001 0.000 0.244 248 K C -0.788 175.657 176.600 -0.258 0.000 0.973 248 K CA -1.095 55.050 56.287 -0.236 0.000 0.828 248 K CB 2.305 34.709 32.500 -0.160 0.000 1.226 248 K HN 0.692 nan 8.250 nan 0.000 0.437 249 A N 0.412 123.157 122.820 -0.124 0.000 2.561 249 A HA 0.337 4.658 4.320 0.001 0.000 0.234 249 A C 1.213 178.712 177.584 -0.141 0.000 1.055 249 A CA 1.373 53.345 52.037 -0.108 0.000 0.756 249 A CB -0.886 18.074 19.000 -0.066 0.000 0.986 249 A HN 0.975 nan 8.150 nan 0.000 0.505 250 G N 1.233 109.941 108.800 -0.152 0.000 2.234 250 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 250 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 250 G C 0.075 174.887 174.900 -0.146 0.000 0.987 250 G CA 0.633 45.648 45.100 -0.141 0.000 0.625 250 G HN 0.917 nan 8.290 nan 0.000 0.532 251 E N 2.225 122.311 120.200 -0.190 0.000 2.259 251 E HA 0.413 4.764 4.350 0.001 0.000 0.281 251 E C -2.094 174.536 176.600 0.050 0.000 1.027 251 E CA -1.696 54.617 56.400 -0.145 0.000 0.838 251 E CB 1.779 31.245 29.700 -0.391 0.000 1.066 251 E HN 0.290 nan 8.360 nan 0.000 0.401 252 P HA 0.188 nan 4.420 nan 0.000 0.278 252 P C -0.736 176.727 177.300 0.271 0.000 1.266 252 P CA -0.397 62.785 63.100 0.137 0.000 0.807 252 P CB 1.144 32.890 31.700 0.076 0.000 1.094 253 V N -0.401 119.681 119.914 0.280 0.000 2.760 253 V HA 0.654 4.774 4.120 0.001 0.000 0.309 253 V C 0.483 176.646 176.094 0.115 0.000 1.077 253 V CA 0.264 62.681 62.300 0.195 0.000 0.910 253 V CB 0.928 32.874 31.823 0.205 0.000 1.008 253 V HN 1.143 nan 8.190 nan 0.000 0.424 254 G N 3.080 111.879 108.800 -0.001 0.000 2.796 254 G HA2 -0.203 3.757 3.960 0.001 0.000 0.226 254 G HA3 -0.203 3.757 3.960 0.001 0.000 0.226 254 G C -0.788 174.097 174.900 -0.025 0.000 1.381 254 G CA -0.491 44.556 45.100 -0.087 0.000 0.867 254 G HN 0.756 nan 8.290 nan 0.000 0.552 255 Y N 0.938 121.281 120.300 0.071 0.000 2.610 255 Y HA 0.321 4.871 4.550 0.001 0.000 0.332 255 Y C 1.956 177.899 175.900 0.071 0.000 1.201 255 Y CA 1.583 59.723 58.100 0.067 0.000 1.465 255 Y CB 0.687 39.189 38.460 0.070 0.000 1.283 255 Y HN 2.111 nan 8.280 nan 0.000 0.563 256 G N 1.318 110.260 108.800 0.237 0.000 2.189 256 G HA2 -0.197 3.764 3.960 0.001 0.000 0.267 256 G HA3 -0.197 3.764 3.960 0.001 0.000 0.267 256 G C 1.056 176.028 174.900 0.121 0.000 0.975 256 G CA 0.490 45.680 45.100 0.149 0.000 0.644 256 G HN 1.840 nan 8.290 nan 0.000 0.537 257 G N -1.142 107.733 108.800 0.126 0.000 2.321 257 G HA2 -0.175 3.786 3.960 0.001 0.000 0.287 257 G HA3 -0.175 3.786 3.960 0.001 0.000 0.287 257 G C 1.182 176.153 174.900 0.118 0.000 1.018 257 G CA 1.561 46.726 45.100 0.108 0.000 0.855 257 G HN 1.453 nan 8.290 nan 0.000 0.507 258 T N -1.730 112.913 114.554 0.150 0.000 2.721 258 T HA -0.120 4.230 4.350 0.001 0.000 0.268 258 T C 0.817 175.653 174.700 0.228 0.000 1.038 258 T CA 1.851 64.050 62.100 0.166 0.000 1.145 258 T CB 0.039 69.011 68.868 0.173 0.000 0.858 258 T HN 0.651 nan 8.240 nan 0.000 0.459 259 W N 0.763 122.087 121.300 0.039 0.000 2.785 259 W HA 0.549 5.209 4.660 0.000 0.000 0.333 259 W C -1.965 174.585 176.519 0.051 0.000 1.062 259 W CA -0.995 56.372 57.345 0.036 0.000 1.233 259 W CB 1.385 30.858 29.460 0.022 0.000 1.413 259 W HN -0.324 nan 8.180 nan 0.000 0.489 260 V N 4.942 124.417 119.914 -0.731 0.000 2.540 260 V HA 0.370 4.491 4.120 0.001 0.000 0.302 260 V C -0.024 175.336 176.094 -1.222 0.000 1.035 260 V CA -0.959 60.932 62.300 -0.682 0.000 0.873 260 V CB 1.427 33.050 31.823 -0.333 0.000 0.992 260 V HN 0.536 nan 8.190 nan 0.000 0.428 261 S N 2.303 117.399 115.700 -1.007 0.000 2.548 261 S HA 0.232 4.703 4.470 0.001 0.000 0.277 261 S C 0.842 175.251 174.600 -0.318 0.000 1.315 261 S CA -0.284 57.471 58.200 -0.741 0.000 1.050 261 S CB 0.778 63.919 63.200 -0.097 0.000 0.918 261 S HN 0.836 nan 8.310 nan 0.000 0.497 262 E N 1.961 122.048 120.200 -0.188 0.000 2.479 262 E HA 0.095 4.445 4.350 0.001 0.000 0.193 262 E C -0.099 176.481 176.600 -0.033 0.000 1.049 262 E CA 0.015 56.358 56.400 -0.096 0.000 0.870 262 E CB 0.349 30.011 29.700 -0.063 0.000 0.944 262 E HN 0.586 nan 8.360 nan 0.000 0.492 263 R N -0.709 119.794 120.500 0.005 0.000 2.710 263 R HA 0.336 4.676 4.340 0.001 0.000 0.270 263 R C -1.473 174.861 176.300 0.058 0.000 1.021 263 R CA -0.929 55.190 56.100 0.031 0.000 0.889 263 R CB 0.172 30.503 30.300 0.051 0.000 1.243 263 R HN -0.301 nan 8.270 nan 0.000 0.464 264 D N 0.331 120.753 120.400 0.037 0.000 2.424 264 D HA 0.406 5.047 4.640 0.001 0.000 0.244 264 D C -0.289 176.066 176.300 0.091 0.000 1.134 264 D CA 0.661 54.688 54.000 0.045 0.000 0.881 264 D CB 1.394 42.206 40.800 0.020 0.000 1.191 264 D HN 0.569 nan 8.370 nan 0.000 0.445 265 T N 1.187 115.823 114.554 0.136 0.000 2.648 265 T HA 0.512 4.862 4.350 0.001 0.000 0.304 265 T C -1.359 173.420 174.700 0.133 0.000 1.312 265 T CA -0.716 61.466 62.100 0.137 0.000 1.023 265 T CB 0.932 69.912 68.868 0.187 0.000 1.612 265 T HN 0.272 nan 8.240 nan 0.000 0.487 266 R N 1.107 121.660 120.500 0.090 0.000 2.534 266 R HA 0.674 5.015 4.340 0.001 0.000 0.301 266 R C -1.005 175.305 176.300 0.017 0.000 0.961 266 R CA -0.717 55.417 56.100 0.057 0.000 0.871 266 R CB 1.611 31.927 30.300 0.028 0.000 1.170 266 R HN 0.429 nan 8.270 nan 0.000 0.446 267 L N 1.437 122.654 121.223 -0.011 0.000 2.325 267 L HA 0.610 4.951 4.340 0.001 0.000 0.278 267 L C 0.645 177.467 176.870 -0.080 0.000 1.023 267 L CA -0.843 53.946 54.840 -0.087 0.000 0.811 267 L CB 1.971 43.937 42.059 -0.156 0.000 1.249 267 L HN 0.709 nan 8.230 nan 0.000 0.431 268 G N 1.644 110.381 108.800 -0.104 0.000 2.400 268 G HA2 0.594 4.554 3.960 0.001 0.000 0.333 268 G HA3 0.594 4.554 3.960 0.001 0.000 0.333 268 G C -1.062 173.770 174.900 -0.113 0.000 1.143 268 G CA -0.357 44.687 45.100 -0.094 0.000 0.914 268 G HN 0.287 nan 8.290 nan 0.000 0.480 269 V N 1.965 121.818 119.914 -0.100 0.000 2.409 269 V HA 0.379 4.499 4.120 0.001 0.000 0.291 269 V C 0.009 176.036 176.094 -0.111 0.000 1.020 269 V CA -0.659 61.575 62.300 -0.109 0.000 0.848 269 V CB 1.465 33.231 31.823 -0.094 0.000 0.990 269 V HN 0.563 nan 8.190 nan 0.000 0.430 270 V N 3.460 123.294 119.914 -0.133 0.000 2.539 270 V HA 0.551 4.672 4.120 0.001 0.000 0.292 270 V C 0.837 176.848 176.094 -0.138 0.000 1.045 270 V CA -0.507 61.707 62.300 -0.143 0.000 0.945 270 V CB 1.669 33.380 31.823 -0.186 0.000 0.993 270 V HN 0.971 nan 8.190 nan 0.000 0.464 271 A N 5.654 128.399 122.820 -0.125 0.000 3.063 271 A HA 0.638 4.959 4.320 0.001 0.000 0.263 271 A C -0.145 177.360 177.584 -0.133 0.000 1.736 271 A CA 0.095 52.064 52.037 -0.113 0.000 1.408 271 A CB -0.836 18.108 19.000 -0.093 0.000 1.108 271 A HN 0.840 nan 8.150 nan 0.000 0.621 272 M N 0.849 120.357 119.600 -0.154 0.000 2.365 272 M HA 0.628 5.109 4.480 0.001 0.000 0.288 272 M C -0.405 175.803 176.300 -0.153 0.000 1.152 272 M CA 0.169 55.367 55.300 -0.169 0.000 0.948 272 M CB 1.571 34.017 32.600 -0.257 0.000 1.729 272 M HN 0.556 nan 8.290 nan 0.000 0.487 273 G N 2.076 110.822 108.800 -0.091 0.000 2.706 273 G HA2 0.390 4.350 3.960 0.001 0.000 0.307 273 G HA3 0.390 4.350 3.960 0.001 0.000 0.307 273 G C -0.825 174.102 174.900 0.046 0.000 1.307 273 G CA -0.077 44.980 45.100 -0.071 0.000 0.790 273 G HN 0.962 nan 8.290 nan 0.000 0.503 274 Y N -0.883 119.490 120.300 0.122 0.000 2.529 274 Y HA 0.334 4.885 4.550 0.001 0.000 0.290 274 Y C 1.977 177.917 175.900 0.067 0.000 1.177 274 Y CA 0.515 58.681 58.100 0.109 0.000 1.305 274 Y CB -0.021 38.493 38.460 0.091 0.000 1.047 274 Y HN 0.439 nan 8.280 nan 0.000 0.522 275 G N 0.178 108.911 108.800 -0.112 0.000 2.744 275 G HA2 -0.088 3.872 3.960 0.001 0.000 0.211 275 G HA3 -0.088 3.872 3.960 0.001 0.000 0.211 275 G C 1.031 175.937 174.900 0.009 0.000 1.143 275 G CA 0.648 45.726 45.100 -0.036 0.000 0.788 275 G HN 0.427 nan 8.290 nan 0.000 0.534 276 D N -0.611 119.802 120.400 0.022 0.000 2.423 276 D HA 0.167 4.807 4.640 0.001 0.000 0.212 276 D C 1.849 178.187 176.300 0.062 0.000 1.060 276 D CA 0.929 54.941 54.000 0.020 0.000 0.872 276 D CB 0.992 41.786 40.800 -0.011 0.000 1.012 276 D HN 0.369 nan 8.370 nan 0.000 0.503 277 G N 0.827 109.701 108.800 0.123 0.000 2.227 277 G HA2 -0.227 3.733 3.960 0.001 0.000 0.168 277 G HA3 -0.227 3.733 3.960 0.001 0.000 0.168 277 G C -0.144 174.868 174.900 0.185 0.000 1.006 277 G CA -0.521 44.663 45.100 0.140 0.000 0.684 277 G HN 0.273 nan 8.290 nan 0.000 0.489 278 Y N 4.006 124.376 120.300 0.117 0.000 2.402 278 Y HA 0.471 5.021 4.550 0.001 0.000 0.333 278 Y C -1.596 174.420 175.900 0.192 0.000 1.076 278 Y CA -1.639 56.551 58.100 0.151 0.000 1.299 278 Y CB 0.902 39.404 38.460 0.069 0.000 1.197 278 Y HN 0.074 nan 8.280 nan 0.000 0.517 279 P HA -0.081 nan 4.420 nan 0.000 0.260 279 P C 0.044 177.403 177.300 0.098 0.000 1.185 279 P CA 0.368 63.418 63.100 -0.083 0.000 0.763 279 P CB 0.661 32.245 31.700 -0.194 0.000 0.776 280 R N 3.899 124.464 120.500 0.108 0.000 2.189 280 R HA -0.072 4.269 4.340 0.001 0.000 0.223 280 R C 1.853 178.202 176.300 0.083 0.000 1.092 280 R CA 1.284 57.464 56.100 0.132 0.000 0.989 280 R CB -0.410 29.801 30.300 -0.148 0.000 0.876 280 R HN 0.500 nan 8.270 nan 0.000 0.457 281 A N 0.719 123.558 122.820 0.030 0.000 2.167 281 A HA 0.220 4.540 4.320 0.001 0.000 0.214 281 A C 0.952 178.567 177.584 0.051 0.000 1.151 281 A CA 0.581 52.633 52.037 0.024 0.000 0.735 281 A CB -0.243 18.753 19.000 -0.008 0.000 0.802 281 A HN 0.403 nan 8.150 nan 0.000 0.467 282 A N 2.045 124.915 122.820 0.084 0.000 2.553 282 A HA 0.420 4.741 4.320 0.001 0.000 0.258 282 A C -1.921 175.730 177.584 0.112 0.000 1.069 282 A CA -0.632 51.478 52.037 0.121 0.000 0.767 282 A CB -0.380 18.785 19.000 0.274 0.000 0.997 282 A HN 0.390 nan 8.150 nan 0.000 0.512 283 P HA 0.194 nan 4.420 nan 0.000 0.276 283 P C -0.166 177.167 177.300 0.056 0.000 1.244 283 P CA -0.420 62.723 63.100 0.072 0.000 0.801 283 P CB 0.844 32.581 31.700 0.062 0.000 1.006 284 S N 0.200 115.930 115.700 0.049 0.000 2.558 284 S HA 0.331 4.802 4.470 0.001 0.000 0.288 284 S C 1.513 176.112 174.600 -0.003 0.000 1.318 284 S CA 1.280 59.469 58.200 -0.019 0.000 1.056 284 S CB -0.456 62.758 63.200 0.022 0.000 0.853 284 S HN 0.937 nan 8.310 nan 0.000 0.505 285 G N 2.377 111.144 108.800 -0.054 0.000 2.254 285 G HA2 -0.238 3.722 3.960 0.001 0.000 0.225 285 G HA3 -0.238 3.722 3.960 0.001 0.000 0.225 285 G C 0.248 175.152 174.900 0.006 0.000 1.003 285 G CA -0.042 45.051 45.100 -0.012 0.000 0.622 285 G HN 0.764 nan 8.290 nan 0.000 0.507 286 T N 5.019 119.588 114.554 0.025 0.000 2.908 286 T HA 0.424 4.774 4.350 0.001 0.000 0.301 286 T C -1.780 172.950 174.700 0.049 0.000 1.019 286 T CA 0.493 62.631 62.100 0.062 0.000 1.152 286 T CB 1.402 70.343 68.868 0.121 0.000 0.966 286 T HN 0.351 nan 8.240 nan 0.000 0.540 287 P HA 0.351 nan 4.420 nan 0.000 0.275 287 P C -0.887 176.451 177.300 0.063 0.000 1.227 287 P CA -0.330 62.799 63.100 0.048 0.000 0.781 287 P CB 1.061 32.792 31.700 0.053 0.000 0.906 288 V N 4.539 124.464 119.914 0.019 0.000 2.851 288 V HA 0.382 4.502 4.120 0.001 0.000 0.307 288 V C -1.258 174.826 176.094 -0.016 0.000 1.129 288 V CA -1.059 61.241 62.300 -0.001 0.000 0.932 288 V CB 2.022 33.806 31.823 -0.066 0.000 1.024 288 V HN 0.292 nan 8.190 nan 0.000 0.426 289 L N 6.364 127.579 121.223 -0.013 0.000 2.265 289 L HA 0.617 4.958 4.340 0.001 0.000 0.288 289 L C -0.644 176.203 176.870 -0.040 0.000 1.058 289 L CA -0.662 54.168 54.840 -0.018 0.000 0.809 289 L CB 1.606 43.663 42.059 -0.003 0.000 1.179 289 L HN 0.459 nan 8.230 nan 0.000 0.429 290 V N 3.903 123.793 119.914 -0.040 0.000 2.378 290 V HA 0.276 4.397 4.120 0.001 0.000 0.288 290 V C 0.217 176.291 176.094 -0.034 0.000 1.016 290 V CA -0.662 61.610 62.300 -0.047 0.000 0.840 290 V CB 1.232 33.023 31.823 -0.054 0.000 0.994 290 V HN 0.888 nan 8.190 nan 0.000 0.431 291 N N 4.136 122.816 118.700 -0.034 0.000 2.735 291 N HA -0.208 4.532 4.740 0.001 0.000 0.248 291 N C 1.161 176.660 175.510 -0.019 0.000 1.083 291 N CA 1.380 54.415 53.050 -0.026 0.000 0.703 291 N CB -0.907 37.566 38.487 -0.023 0.000 1.005 291 N HN 1.517 nan 8.380 nan 0.000 0.550 292 G N -0.616 108.173 108.800 -0.018 0.000 2.148 292 G HA2 -0.347 3.613 3.960 0.001 0.000 0.254 292 G HA3 -0.347 3.613 3.960 0.001 0.000 0.254 292 G C -0.055 174.841 174.900 -0.007 0.000 0.981 292 G CA 0.643 45.737 45.100 -0.010 0.000 0.670 292 G HN 0.624 nan 8.290 nan 0.000 0.528 293 R N 0.685 121.179 120.500 -0.011 0.000 2.502 293 R HA 0.395 4.736 4.340 0.001 0.000 0.300 293 R C -0.313 175.981 176.300 -0.010 0.000 0.984 293 R CA -0.616 55.479 56.100 -0.008 0.000 0.882 293 R CB 1.045 31.338 30.300 -0.011 0.000 1.180 293 R HN 0.382 nan 8.270 nan 0.000 0.444 294 E N 3.738 123.936 120.200 -0.003 0.000 2.493 294 E HA 0.103 4.453 4.350 0.001 0.000 0.255 294 E C -0.530 176.062 176.600 -0.014 0.000 0.999 294 E CA -0.074 56.324 56.400 -0.003 0.000 0.934 294 E CB 0.571 30.275 29.700 0.007 0.000 0.940 294 E HN 0.395 nan 8.360 nan 0.000 0.473 295 V N 2.285 122.182 119.914 -0.027 0.000 2.914 295 V HA 0.723 4.843 4.120 0.001 0.000 0.314 295 V C -2.627 173.432 176.094 -0.060 0.000 1.084 295 V CA -2.372 59.901 62.300 -0.045 0.000 0.963 295 V CB 1.716 33.502 31.823 -0.062 0.000 1.025 295 V HN 0.620 nan 8.190 nan 0.000 0.432 296 P HA 0.517 nan 4.420 nan 0.000 0.290 296 P C -0.478 176.712 177.300 -0.182 0.000 1.275 296 P CA -0.568 62.469 63.100 -0.104 0.000 0.841 296 P CB 1.692 33.334 31.700 -0.097 0.000 1.042 297 I N 2.136 122.612 120.570 -0.157 0.000 2.529 297 I HA 0.128 4.299 4.170 0.001 0.000 0.284 297 I C 0.531 176.444 176.117 -0.339 0.000 1.082 297 I CA -0.355 60.827 61.300 -0.197 0.000 1.406 297 I CB 1.008 38.957 38.000 -0.084 0.000 1.405 297 I HN 0.152 nan 8.210 nan 0.000 0.548 298 V N 3.146 122.768 119.914 -0.488 0.000 2.483 298 V HA 0.990 5.110 4.120 0.001 0.000 0.297 298 V C 0.033 175.888 176.094 -0.399 0.000 1.027 298 V CA -0.286 61.501 62.300 -0.856 0.000 0.855 298 V CB 0.702 31.438 31.823 -1.813 0.000 0.995 298 V HN 1.133 nan 8.190 nan 0.000 0.424 299 G N 3.162 111.888 108.800 -0.123 0.000 2.707 299 G HA2 0.022 3.983 3.960 0.001 0.000 0.686 299 G HA3 0.022 3.983 3.960 0.001 0.000 0.686 299 G C -0.540 174.393 174.900 0.055 0.000 1.315 299 G CA -0.274 44.867 45.100 0.068 0.000 0.832 299 G HN 1.571 nan 8.290 nan 0.000 0.573 300 R N -0.606 119.960 120.500 0.111 0.000 2.537 300 R HA 0.456 4.797 4.340 0.001 0.000 0.280 300 R C 0.594 176.985 176.300 0.151 0.000 1.058 300 R CA -0.032 56.157 56.100 0.149 0.000 1.057 300 R CB 0.552 30.978 30.300 0.210 0.000 0.973 300 R HN 0.852 nan 8.270 nan 0.000 0.438 301 V N 5.387 125.411 119.914 0.182 0.000 2.479 301 V HA 0.300 4.421 4.120 0.001 0.000 0.281 301 V C 0.796 177.069 176.094 0.298 0.000 1.031 301 V CA 0.468 62.891 62.300 0.204 0.000 1.038 301 V CB 0.391 32.394 31.823 0.300 0.000 0.981 301 V HN 0.978 nan 8.190 nan 0.000 0.478 302 A N 5.125 128.056 122.820 0.184 0.000 2.274 302 A HA 0.558 4.878 4.320 0.001 0.000 0.297 302 A C 1.225 178.650 177.584 -0.266 0.000 1.191 302 A CA -0.371 51.775 52.037 0.182 0.000 0.889 302 A CB 0.532 19.625 19.000 0.155 0.000 1.294 302 A HN 0.860 nan 8.150 nan 0.000 0.506 303 M N -0.861 118.399 119.600 -0.567 0.000 2.159 303 M HA -0.121 4.359 4.480 0.001 0.000 0.263 303 M C 0.112 176.118 176.300 -0.491 0.000 1.063 303 M CA 2.244 56.899 55.300 -1.075 0.000 1.110 303 M CB -0.099 32.163 32.600 -0.563 0.000 1.374 303 M HN 0.739 nan 8.290 nan 0.000 0.411 304 D N -1.119 119.131 120.400 -0.250 0.000 2.500 304 D HA 0.242 4.883 4.640 0.001 0.000 0.218 304 D C 0.145 176.368 176.300 -0.127 0.000 1.140 304 D CA 0.306 54.211 54.000 -0.158 0.000 0.830 304 D CB 0.786 41.521 40.800 -0.109 0.000 1.055 304 D HN 0.368 nan 8.370 nan 0.000 0.512 305 M N 0.647 120.176 119.600 -0.118 0.000 2.593 305 M HA 0.515 4.995 4.480 0.001 0.000 0.290 305 M C -1.280 174.954 176.300 -0.110 0.000 1.244 305 M CA -0.626 54.606 55.300 -0.113 0.000 0.857 305 M CB 3.484 36.022 32.600 -0.103 0.000 1.738 305 M HN -0.309 nan 8.290 nan 0.000 0.461 306 I N 0.579 121.065 120.570 -0.139 0.000 2.607 306 I HA 0.398 4.568 4.170 0.001 0.000 0.290 306 I C -1.231 174.789 176.117 -0.161 0.000 1.129 306 I CA -0.640 60.569 61.300 -0.152 0.000 1.042 306 I CB 2.192 40.050 38.000 -0.235 0.000 1.242 306 I HN 0.675 nan 8.210 nan 0.000 0.421 307 C N 5.711 124.913 119.300 -0.163 0.000 2.358 307 C HA 0.761 5.221 4.460 0.001 0.000 0.342 307 C C 0.225 175.074 174.990 -0.236 0.000 1.234 307 C CA -0.544 58.359 59.018 -0.192 0.000 1.969 307 C CB 1.067 28.687 27.740 -0.200 0.000 2.346 307 C HN 0.548 nan 8.230 nan 0.000 0.525 308 V N -0.086 119.689 119.914 -0.231 0.000 2.962 308 V HA 0.619 4.739 4.120 0.001 0.000 0.313 308 V C -0.976 174.970 176.094 -0.246 0.000 1.099 308 V CA -0.473 61.683 62.300 -0.241 0.000 0.971 308 V CB 1.957 33.677 31.823 -0.172 0.000 1.028 308 V HN 0.727 nan 8.190 nan 0.000 0.430 309 D N 2.030 122.272 120.400 -0.262 0.000 2.347 309 D HA 0.465 5.106 4.640 0.001 0.000 0.235 309 D C 0.651 176.897 176.300 -0.090 0.000 1.149 309 D CA -0.061 53.828 54.000 -0.186 0.000 0.850 309 D CB 1.427 42.109 40.800 -0.197 0.000 1.061 309 D HN 0.639 nan 8.370 nan 0.000 0.487 310 L N 2.556 123.745 121.223 -0.056 0.000 2.253 310 L HA 0.362 4.702 4.340 0.001 0.000 0.205 310 L C 1.316 178.183 176.870 -0.004 0.000 1.078 310 L CA 0.344 55.165 54.840 -0.032 0.000 0.805 310 L CB -0.181 41.859 42.059 -0.032 0.000 0.963 310 L HN 0.602 nan 8.230 nan 0.000 0.459 311 G N -0.715 108.096 108.800 0.018 0.000 2.465 311 G HA2 -0.076 3.884 3.960 0.001 0.000 0.681 311 G HA3 -0.076 3.884 3.960 0.001 0.000 0.681 311 G C -2.498 172.425 174.900 0.038 0.000 1.340 311 G CA -0.420 44.700 45.100 0.034 0.000 0.884 311 G HN -0.189 nan 8.290 nan 0.000 0.650 312 P HA -0.140 nan 4.420 nan 0.000 0.216 312 P C 0.798 178.115 177.300 0.028 0.000 1.150 312 P CA 1.557 64.682 63.100 0.042 0.000 0.843 312 P CB 0.257 31.981 31.700 0.039 0.000 0.787 313 Q N -1.015 118.797 119.800 0.021 0.000 2.233 313 Q HA 0.467 4.807 4.340 0.001 0.000 0.340 313 Q C -0.256 175.749 176.000 0.009 0.000 0.899 313 Q CA -0.348 55.463 55.803 0.014 0.000 1.139 313 Q CB 0.500 29.245 28.738 0.011 0.000 1.273 313 Q HN 0.129 nan 8.270 nan 0.000 0.431 314 A N 0.270 123.095 122.820 0.008 0.000 2.371 314 A HA 0.245 4.565 4.320 0.001 0.000 0.257 314 A C 0.449 178.032 177.584 -0.002 0.000 1.089 314 A CA -0.122 51.916 52.037 0.001 0.000 0.794 314 A CB 0.599 19.598 19.000 -0.003 0.000 1.029 314 A HN 0.421 nan 8.150 nan 0.000 0.488 315 Q N 0.398 120.194 119.800 -0.005 0.000 2.198 315 Q HA 0.045 4.385 4.340 0.001 0.000 0.209 315 Q C -0.631 175.362 176.000 -0.012 0.000 0.848 315 Q CA -0.237 55.562 55.803 -0.007 0.000 0.974 315 Q CB 0.289 29.024 28.738 -0.005 0.000 1.115 315 Q HN 0.834 nan 8.270 nan 0.000 0.494 316 D N 2.346 122.737 120.400 -0.016 0.000 2.478 316 D HA 0.001 4.641 4.640 0.001 0.000 0.234 316 D C -0.064 176.222 176.300 -0.022 0.000 1.154 316 D CA 0.945 54.932 54.000 -0.022 0.000 0.874 316 D CB 0.713 41.496 40.800 -0.029 0.000 1.198 316 D HN -0.047 nan 8.370 nan 0.000 0.455 317 K N 0.244 120.629 120.400 -0.025 0.000 2.427 317 K HA 0.493 4.813 4.320 0.001 0.000 0.252 317 K C -0.634 175.947 176.600 -0.031 0.000 0.931 317 K CA -0.961 55.311 56.287 -0.025 0.000 0.793 317 K CB 2.340 34.828 32.500 -0.020 0.000 1.211 317 K HN 0.480 nan 8.250 nan 0.000 0.426 318 A N 1.014 123.816 122.820 -0.031 0.000 2.616 318 A HA 0.213 4.533 4.320 0.001 0.000 0.242 318 A C 1.322 178.887 177.584 -0.033 0.000 0.987 318 A CA 1.807 53.823 52.037 -0.034 0.000 0.800 318 A CB -0.869 18.113 19.000 -0.030 0.000 0.883 318 A HN 1.143 nan 8.150 nan 0.000 0.496 319 G N 2.045 110.822 108.800 -0.038 0.000 2.259 319 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 319 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 319 G C -0.064 174.813 174.900 -0.039 0.000 1.001 319 G CA 0.293 45.371 45.100 -0.036 0.000 0.627 319 G HN 0.874 nan 8.290 nan 0.000 0.501 320 D N 3.124 123.499 120.400 -0.040 0.000 2.345 320 D HA 0.460 5.100 4.640 0.001 0.000 0.247 320 D C -1.817 174.454 176.300 -0.049 0.000 1.108 320 D CA -1.095 52.881 54.000 -0.040 0.000 0.894 320 D CB 1.248 42.026 40.800 -0.037 0.000 1.203 320 D HN 0.234 nan 8.370 nan 0.000 0.430 321 P HA -0.005 nan 4.420 nan 0.000 0.265 321 P C -0.654 176.609 177.300 -0.061 0.000 1.193 321 P CA -0.071 62.996 63.100 -0.054 0.000 0.765 321 P CB 0.701 32.375 31.700 -0.044 0.000 0.823 322 V N 5.169 125.036 119.914 -0.078 0.000 2.656 322 V HA 0.437 4.558 4.120 0.001 0.000 0.307 322 V C 0.408 176.442 176.094 -0.100 0.000 1.051 322 V CA -0.677 61.569 62.300 -0.090 0.000 0.893 322 V CB 2.134 33.887 31.823 -0.116 0.000 0.999 322 V HN 0.408 nan 8.190 nan 0.000 0.426 323 I N 4.721 125.240 120.570 -0.084 0.000 2.410 323 I HA 0.267 4.438 4.170 0.001 0.000 0.286 323 I C 0.472 176.546 176.117 -0.072 0.000 1.009 323 I CA -0.493 60.758 61.300 -0.082 0.000 1.111 323 I CB 1.915 39.896 38.000 -0.033 0.000 1.262 323 I HN 0.458 nan 8.210 nan 0.000 0.443 324 L N 5.625 126.761 121.223 -0.145 0.000 2.179 324 L HA 0.056 4.396 4.340 0.001 0.000 0.208 324 L C -0.107 176.883 176.870 0.200 0.000 1.096 324 L CA 1.367 56.165 54.840 -0.069 0.000 0.779 324 L CB -0.819 41.090 42.059 -0.250 0.000 0.922 324 L HN 0.774 nan 8.230 nan 0.000 0.443 325 W N -2.505 118.830 121.300 0.059 0.000 3.700 325 W HA 0.550 5.210 4.660 0.001 0.000 0.279 325 W C -0.379 176.158 176.519 0.030 0.000 1.270 325 W CA -0.542 56.833 57.345 0.050 0.000 1.216 325 W CB -0.012 29.486 29.460 0.063 0.000 1.292 325 W HN 0.092 nan 8.180 nan 0.000 0.557 326 G N 1.322 110.319 108.800 0.328 0.000 2.491 326 G HA2 0.281 4.241 3.960 0.001 0.000 0.183 326 G HA3 0.281 4.241 3.960 0.001 0.000 0.183 326 G C -1.185 173.789 174.900 0.124 0.000 1.221 326 G CA -0.281 44.931 45.100 0.187 0.000 0.996 326 G HN 1.089 nan 8.290 nan 0.000 0.474 327 E N 0.554 120.799 120.200 0.075 0.000 2.159 327 E HA 0.458 4.808 4.350 0.001 0.000 0.272 327 E C 1.080 177.706 176.600 0.043 0.000 1.138 327 E CA 1.026 57.456 56.400 0.051 0.000 0.915 327 E CB 0.210 29.929 29.700 0.033 0.000 1.028 327 E HN 2.301 nan 8.360 nan 0.000 0.423 328 G N 3.385 112.212 108.800 0.045 0.000 2.254 328 G HA2 -0.247 3.713 3.960 0.001 0.000 0.225 328 G HA3 -0.247 3.713 3.960 0.001 0.000 0.225 328 G C -0.184 174.749 174.900 0.055 0.000 1.003 328 G CA 0.007 45.131 45.100 0.040 0.000 0.622 328 G HN 0.711 nan 8.290 nan 0.000 0.507 329 L N 2.136 123.409 121.223 0.083 0.000 2.514 329 L HA 0.623 4.964 4.340 0.001 0.000 0.257 329 L C -2.485 174.469 176.870 0.140 0.000 1.101 329 L CA -1.954 52.949 54.840 0.106 0.000 0.911 329 L CB 1.433 43.567 42.059 0.125 0.000 1.162 329 L HN -0.101 nan 8.230 nan 0.000 0.477 330 P HA -0.013 nan 4.420 nan 0.000 0.266 330 P C 0.928 178.235 177.300 0.012 0.000 1.193 330 P CA 0.164 63.301 63.100 0.062 0.000 0.770 330 P CB 0.995 32.715 31.700 0.033 0.000 0.836 331 V N 2.689 122.532 119.914 -0.117 0.000 2.667 331 V HA -0.225 3.896 4.120 0.001 0.000 0.252 331 V C 1.688 177.611 176.094 -0.285 0.000 1.065 331 V CA 1.930 63.979 62.300 -0.417 0.000 1.083 331 V CB -0.989 30.293 31.823 -0.902 0.000 0.692 331 V HN 0.502 nan 8.190 nan 0.000 0.468 332 E N 0.291 120.399 120.200 -0.152 0.000 2.086 332 E HA -0.319 4.032 4.350 0.001 0.000 0.200 332 E C 2.273 178.844 176.600 -0.049 0.000 1.012 332 E CA 2.038 58.390 56.400 -0.080 0.000 0.812 332 E CB -0.356 29.328 29.700 -0.026 0.000 0.743 332 E HN 0.577 nan 8.360 nan 0.000 0.453 333 R N 0.519 121.004 120.500 -0.024 0.000 2.096 333 R HA -0.088 4.253 4.340 0.001 0.000 0.235 333 R C 1.827 178.132 176.300 0.008 0.000 1.127 333 R CA 1.146 57.249 56.100 0.004 0.000 0.968 333 R CB -0.150 30.166 30.300 0.026 0.000 0.861 333 R HN 0.127 nan 8.270 nan 0.000 0.440 334 I N 0.723 121.291 120.570 -0.003 0.000 2.439 334 I HA -0.060 4.110 4.170 0.001 0.000 0.251 334 I C 2.190 178.276 176.117 -0.051 0.000 1.139 334 I CA 1.285 62.592 61.300 0.012 0.000 1.438 334 I CB -1.495 36.536 38.000 0.051 0.000 1.085 334 I HN 0.305 nan 8.210 nan 0.000 0.427 335 A N 0.506 123.267 122.820 -0.098 0.000 1.897 335 A HA -0.201 4.120 4.320 0.001 0.000 0.215 335 A C 2.389 179.951 177.584 -0.037 0.000 1.181 335 A CA 1.471 53.454 52.037 -0.089 0.000 0.620 335 A CB -0.552 18.392 19.000 -0.094 0.000 0.821 335 A HN 0.464 nan 8.150 nan 0.000 0.443 336 E N -0.735 119.453 120.200 -0.020 0.000 2.051 336 E HA -0.199 4.151 4.350 0.001 0.000 0.192 336 E C 1.954 178.557 176.600 0.006 0.000 0.991 336 E CA 1.480 57.880 56.400 -0.001 0.000 0.799 336 E CB -0.177 29.527 29.700 0.006 0.000 0.748 336 E HN 0.437 nan 8.360 nan 0.000 0.449 337 M N 0.605 120.213 119.600 0.012 0.000 2.117 337 M HA -0.103 4.377 4.480 0.001 0.000 0.262 337 M C 2.517 178.831 176.300 0.023 0.000 1.065 337 M CA 1.999 57.314 55.300 0.025 0.000 1.114 337 M CB -1.345 31.280 32.600 0.041 0.000 1.361 337 M HN 0.252 nan 8.290 nan 0.000 0.408 338 T N -3.460 111.101 114.554 0.011 0.000 3.057 338 T HA 0.137 4.487 4.350 0.001 0.000 0.254 338 T C 0.966 175.661 174.700 -0.008 0.000 1.094 338 T CA 0.281 62.383 62.100 0.003 0.000 1.088 338 T CB 0.154 69.008 68.868 -0.023 0.000 0.934 338 T HN 0.391 nan 8.240 nan 0.000 0.497 339 K N -0.209 120.184 120.400 -0.012 0.000 3.379 339 K HA -0.098 4.222 4.320 0.001 0.000 0.300 339 K C -0.712 175.875 176.600 -0.021 0.000 1.302 339 K CA 0.234 56.515 56.287 -0.011 0.000 0.877 339 K CB -2.015 30.483 32.500 -0.003 0.000 1.343 339 K HN 0.372 nan 8.250 nan 0.000 0.488 340 V N 1.063 120.954 119.914 -0.038 0.000 2.472 340 V HA 0.254 4.374 4.120 0.001 0.000 0.290 340 V C 0.666 176.733 176.094 -0.045 0.000 1.037 340 V CA -0.560 61.711 62.300 -0.048 0.000 0.908 340 V CB 1.768 33.545 31.823 -0.077 0.000 0.985 340 V HN 0.269 nan 8.190 nan 0.000 0.454 341 S N 3.388 119.078 115.700 -0.017 0.000 2.549 341 S HA 0.234 4.705 4.470 0.001 0.000 0.286 341 S C 1.456 176.064 174.600 0.013 0.000 1.314 341 S CA 0.107 58.326 58.200 0.031 0.000 1.062 341 S CB 1.063 64.303 63.200 0.068 0.000 0.865 341 S HN 1.034 nan 8.310 nan 0.000 0.498 342 A N 5.079 127.906 122.820 0.012 0.000 1.978 342 A HA -0.055 4.266 4.320 0.001 0.000 0.220 342 A C 1.613 179.166 177.584 -0.050 0.000 1.170 342 A CA 1.517 53.492 52.037 -0.102 0.000 0.636 342 A CB -0.938 17.992 19.000 -0.115 0.000 0.810 342 A HN 0.965 nan 8.150 nan 0.000 0.448 343 Y N -0.392 119.887 120.300 -0.035 0.000 2.181 343 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 343 Y C 2.518 178.375 175.900 -0.071 0.000 1.146 343 Y CA 1.928 60.021 58.100 -0.011 0.000 1.164 343 Y CB -0.201 38.255 38.460 -0.007 0.000 0.982 343 Y HN 0.533 nan 8.280 nan 0.000 0.515 344 E N 0.062 120.318 120.200 0.094 0.000 2.076 344 E HA -0.135 4.216 4.350 0.001 0.000 0.190 344 E C 2.097 178.686 176.600 -0.019 0.000 0.979 344 E CA 0.609 57.017 56.400 0.013 0.000 0.807 344 E CB -0.215 29.482 29.700 -0.005 0.000 0.761 344 E HN 0.409 nan 8.360 nan 0.000 0.454 345 L N 1.391 122.563 121.223 -0.084 0.000 1.990 345 L HA -0.232 4.108 4.340 0.001 0.000 0.213 345 L C 2.770 179.630 176.870 -0.018 0.000 1.072 345 L CA 1.776 56.523 54.840 -0.156 0.000 0.755 345 L CB -0.679 41.081 42.059 -0.498 0.000 0.889 345 L HN 0.407 nan 8.230 nan 0.000 0.432 346 I N -4.166 116.360 120.570 -0.072 0.000 2.546 346 I HA -0.130 4.041 4.170 0.001 0.000 0.255 346 I C 2.046 178.195 176.117 0.054 0.000 1.163 346 I CA 1.286 62.628 61.300 0.071 0.000 1.457 346 I CB -0.514 37.501 38.000 0.026 0.000 1.092 346 I HN 0.096 nan 8.210 nan 0.000 0.434 347 T N 0.209 114.774 114.554 0.017 0.000 2.983 347 T HA 0.080 4.430 4.350 0.001 0.000 0.250 347 T C 1.428 176.130 174.700 0.004 0.000 1.037 347 T CA 0.262 62.352 62.100 -0.016 0.000 1.142 347 T CB -0.128 68.680 68.868 -0.100 0.000 0.876 347 T HN 0.225 nan 8.240 nan 0.000 0.455 348 R N 1.977 122.489 120.500 0.019 0.000 4.556 348 R HA 0.268 4.609 4.340 0.001 0.000 0.197 348 R C -0.887 175.447 176.300 0.056 0.000 1.791 348 R CA -0.030 56.086 56.100 0.027 0.000 1.526 348 R CB -0.935 29.375 30.300 0.017 0.000 1.410 348 R HN 0.372 nan 8.270 nan 0.000 0.826 349 L N 0.411 121.666 121.223 0.053 0.000 2.334 349 L HA 0.416 4.756 4.340 0.001 0.000 0.272 349 L C 0.915 177.808 176.870 0.038 0.000 1.020 349 L CA -0.873 54.000 54.840 0.056 0.000 0.812 349 L CB 1.905 43.991 42.059 0.045 0.000 1.264 349 L HN 0.249 nan 8.230 nan 0.000 0.439 350 T N -2.949 111.627 114.554 0.036 0.000 2.862 350 T HA 0.147 4.497 4.350 0.001 0.000 0.276 350 T C 1.009 175.719 174.700 0.016 0.000 0.974 350 T CA -0.174 61.944 62.100 0.029 0.000 0.966 350 T CB 1.374 70.263 68.868 0.035 0.000 1.072 350 T HN 0.656 nan 8.240 nan 0.000 0.538 351 S N -0.768 114.941 115.700 0.016 0.000 2.660 351 S HA 0.003 4.474 4.470 0.001 0.000 0.228 351 S C 1.679 176.281 174.600 0.003 0.000 0.966 351 S CA -0.126 58.081 58.200 0.012 0.000 0.940 351 S CB -0.518 62.691 63.200 0.015 0.000 0.773 351 S HN 0.740 nan 8.310 nan 0.000 0.535 352 R N 0.608 121.107 120.500 -0.002 0.000 2.173 352 R HA 0.226 4.566 4.340 0.001 0.000 0.208 352 R C 0.163 176.448 176.300 -0.025 0.000 1.035 352 R CA 0.150 56.242 56.100 -0.013 0.000 1.004 352 R CB -0.107 30.183 30.300 -0.016 0.000 0.917 352 R HN 0.362 nan 8.270 nan 0.000 0.462 353 V N 2.111 122.007 119.914 -0.030 0.000 2.599 353 V HA 0.082 4.203 4.120 0.001 0.000 0.300 353 V C 0.193 176.262 176.094 -0.042 0.000 1.034 353 V CA -0.013 62.258 62.300 -0.048 0.000 1.115 353 V CB 0.990 32.775 31.823 -0.063 0.000 0.934 353 V HN 0.331 nan 8.190 nan 0.000 0.485 354 A N 8.376 131.165 122.820 -0.052 0.000 2.316 354 A HA 0.743 5.063 4.320 0.001 0.000 0.284 354 A C -0.210 177.335 177.584 -0.064 0.000 1.115 354 A CA -0.615 51.398 52.037 -0.041 0.000 0.812 354 A CB 0.600 19.577 19.000 -0.038 0.000 1.064 354 A HN 0.733 nan 8.150 nan 0.000 0.489 355 M N 1.999 121.571 119.600 -0.046 0.000 2.149 355 M HA 0.411 4.891 4.480 0.001 0.000 0.342 355 M C -0.610 175.602 176.300 -0.147 0.000 1.068 355 M CA -0.465 54.768 55.300 -0.112 0.000 0.991 355 M CB 1.021 33.619 32.600 -0.002 0.000 1.596 355 M HN 0.590 nan 8.290 nan 0.000 0.439 356 K N 2.246 122.474 120.400 -0.287 0.000 2.208 356 K HA 0.683 5.004 4.320 0.001 0.000 0.247 356 K C -1.614 174.682 176.600 -0.506 0.000 0.953 356 K CA -0.253 55.901 56.287 -0.222 0.000 0.837 356 K CB 1.676 34.103 32.500 -0.122 0.000 1.131 356 K HN 0.380 nan 8.250 nan 0.000 0.431 357 Y N 0.494 120.812 120.300 0.030 0.000 2.373 357 Y HA 0.433 4.984 4.550 0.001 0.000 0.336 357 Y C -0.610 175.311 175.900 0.036 0.000 0.979 357 Y CA -1.109 57.017 58.100 0.043 0.000 1.080 357 Y CB 1.759 40.246 38.460 0.045 0.000 1.190 357 Y HN 0.248 nan 8.280 nan 0.000 0.446 358 V N -0.214 119.784 119.914 0.139 0.000 2.769 358 V HA 0.779 4.899 4.120 0.001 0.000 0.312 358 V C -0.680 175.475 176.094 0.101 0.000 1.061 358 V CA -0.926 61.431 62.300 0.095 0.000 0.931 358 V CB 1.799 33.652 31.823 0.050 0.000 1.010 358 V HN 0.855 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.446 120.400 0.077 0.000 6.856 359 D HA 0.000 4.640 4.640 0.001 0.000 0.175 359 D CA 0.000 54.040 54.000 0.066 0.000 0.868 359 D CB 0.000 40.837 40.800 0.061 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683