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 3b8t_1_D 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 GIILYGVSAX XXXSTGADFG CQPVMSLTSS LIAVREHKAG DATA SEQUENCE EPVGYGGTWV SERDTRLGVV AMGYGDGYPR AAPSGTPVLV NGREVPIVGR DATA SEQUENCE VAMDMICVDL GPQAQDKAGD PVILWGEXXX XERIAEMTKV 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 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 Q N 1.774 121.544 119.800 -0.051 0.000 2.288 2 Q HA 0.728 5.067 4.340 -0.000 0.000 0.258 2 Q C -0.322 175.636 176.000 -0.071 0.000 0.957 2 Q CA 0.340 56.107 55.803 -0.059 0.000 0.919 2 Q CB 1.416 30.116 28.738 -0.063 0.000 1.185 2 Q HN 0.457 nan 8.270 nan 0.000 0.408 3 A N 2.839 125.617 122.820 -0.070 0.000 2.452 3 A HA 0.859 5.178 4.320 -0.000 0.000 0.285 3 A C -0.692 176.836 177.584 -0.093 0.000 1.209 3 A CA -0.307 51.682 52.037 -0.079 0.000 0.940 3 A CB 0.164 19.125 19.000 -0.066 0.000 1.440 3 A HN 0.871 nan 8.150 nan 0.000 0.480 4 A N 0.246 123.007 122.820 -0.098 0.000 2.563 4 A HA 0.465 4.785 4.320 -0.000 0.000 0.256 4 A C 0.266 177.786 177.584 -0.107 0.000 1.056 4 A CA 1.111 53.081 52.037 -0.112 0.000 0.775 4 A CB -1.107 17.835 19.000 -0.096 0.000 0.973 4 A HN 0.797 nan 8.150 nan 0.000 0.516 5 T N 2.049 116.524 114.554 -0.131 0.000 2.912 5 T HA 0.486 4.836 4.350 -0.000 0.000 0.299 5 T C -0.769 173.832 174.700 -0.165 0.000 1.052 5 T CA -0.453 61.570 62.100 -0.128 0.000 0.996 5 T CB 1.712 70.515 68.868 -0.109 0.000 1.070 5 T HN 0.436 nan 8.240 nan 0.000 0.465 6 V N 3.135 122.950 119.914 -0.165 0.000 2.357 6 V HA 0.446 4.565 4.120 -0.000 0.000 0.284 6 V C -0.325 175.649 176.094 -0.201 0.000 1.018 6 V CA -0.606 61.582 62.300 -0.186 0.000 0.841 6 V CB 1.651 33.367 31.823 -0.178 0.000 0.991 6 V HN 0.734 nan 8.190 nan 0.000 0.437 7 V N 6.610 126.427 119.914 -0.162 0.000 2.370 7 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 7 V C -0.069 175.954 176.094 -0.117 0.000 1.029 7 V CA -0.508 61.701 62.300 -0.152 0.000 0.870 7 V CB 1.529 33.299 31.823 -0.088 0.000 0.984 7 V HN 0.555 nan 8.190 nan 0.000 0.451 8 I N 4.484 124.936 120.570 -0.197 0.000 2.330 8 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 8 I C 0.244 176.411 176.117 0.082 0.000 1.001 8 I CA -0.405 60.873 61.300 -0.036 0.000 1.193 8 I CB 1.326 39.256 38.000 -0.117 0.000 1.345 8 I HN 0.541 nan 8.210 nan 0.000 0.461 9 N N 6.678 125.454 118.700 0.126 0.000 2.415 9 N HA 0.166 4.906 4.740 -0.000 0.000 0.246 9 N C 1.070 176.668 175.510 0.147 0.000 1.078 9 N CA -0.087 53.033 53.050 0.118 0.000 0.942 9 N CB 0.833 39.376 38.487 0.092 0.000 1.140 9 N HN 0.448 nan 8.380 nan 0.000 0.501 10 R N 2.322 122.917 120.500 0.157 0.000 2.115 10 R HA -0.040 4.299 4.340 -0.000 0.000 0.230 10 R C 1.889 178.250 176.300 0.102 0.000 1.111 10 R CA 0.668 56.857 56.100 0.148 0.000 0.976 10 R CB 0.095 30.480 30.300 0.141 0.000 0.870 10 R HN 0.516 nan 8.270 nan 0.000 0.445 11 R N 1.229 121.781 120.500 0.087 0.000 2.081 11 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 11 R C 2.049 178.400 176.300 0.085 0.000 1.131 11 R CA 1.583 57.727 56.100 0.073 0.000 0.960 11 R CB -0.202 30.130 30.300 0.053 0.000 0.856 11 R HN 0.218 nan 8.270 nan 0.000 0.436 12 A N 1.108 123.974 122.820 0.077 0.000 1.969 12 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 12 A C 2.000 179.644 177.584 0.100 0.000 1.169 12 A CA 0.779 52.864 52.037 0.081 0.000 0.635 12 A CB -0.395 18.642 19.000 0.063 0.000 0.810 12 A HN 0.332 nan 8.150 nan 0.000 0.445 13 L N 0.034 121.303 121.223 0.076 0.000 2.027 13 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 13 L C 2.505 179.381 176.870 0.009 0.000 1.074 13 L CA 1.833 56.686 54.840 0.022 0.000 0.745 13 L CB -0.698 41.392 42.059 0.052 0.000 0.898 13 L HN 0.359 nan 8.230 nan 0.000 0.433 14 R N -1.826 118.700 120.500 0.044 0.000 2.092 14 R HA -0.205 4.135 4.340 -0.000 0.000 0.231 14 R C 2.246 178.560 176.300 0.023 0.000 1.119 14 R CA 1.372 57.488 56.100 0.026 0.000 0.970 14 R CB -0.698 29.626 30.300 0.041 0.000 0.864 14 R HN 0.523 nan 8.270 nan 0.000 0.440 15 H N 1.287 120.346 119.070 -0.018 0.000 2.353 15 H HA -0.053 4.502 4.556 -0.000 0.000 0.300 15 H C 1.638 176.945 175.328 -0.034 0.000 1.090 15 H CA 1.885 57.923 56.048 -0.018 0.000 1.327 15 H CB 0.033 29.792 29.762 -0.005 0.000 1.383 15 H HN 0.098 nan 8.280 nan 0.000 0.508 16 N N 0.424 119.123 118.700 -0.002 0.000 2.188 16 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 16 N C 2.139 177.557 175.510 -0.154 0.000 1.018 16 N CA 0.938 53.941 53.050 -0.079 0.000 0.858 16 N CB -0.363 38.094 38.487 -0.050 0.000 0.989 16 N HN 0.401 nan 8.380 nan 0.000 0.426 17 L N 0.738 121.876 121.223 -0.141 0.000 2.056 17 L HA -0.200 4.139 4.340 -0.000 0.000 0.207 17 L C 2.323 179.102 176.870 -0.152 0.000 1.078 17 L CA 1.500 56.252 54.840 -0.147 0.000 0.749 17 L CB -0.113 41.875 42.059 -0.118 0.000 0.901 17 L HN 0.131 nan 8.230 nan 0.000 0.433 18 Q N -0.057 119.647 119.800 -0.160 0.000 2.119 18 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 18 Q C 2.189 178.070 176.000 -0.197 0.000 0.972 18 Q CA 1.430 57.135 55.803 -0.163 0.000 0.847 18 Q CB -0.205 28.442 28.738 -0.151 0.000 0.903 18 Q HN 0.115 nan 8.270 nan 0.000 0.433 19 R N 0.032 120.363 120.500 -0.283 0.000 2.096 19 R HA 0.005 4.344 4.340 -0.000 0.000 0.235 19 R C 2.047 178.257 176.300 -0.150 0.000 1.127 19 R CA 1.327 57.276 56.100 -0.251 0.000 0.968 19 R CB -0.826 29.278 30.300 -0.326 0.000 0.861 19 R HN 0.447 nan 8.270 nan 0.000 0.440 20 L N -0.022 121.109 121.223 -0.152 0.000 2.217 20 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 20 L C 2.348 179.130 176.870 -0.146 0.000 1.107 20 L CA 1.091 55.846 54.840 -0.142 0.000 0.783 20 L CB -0.226 41.740 42.059 -0.156 0.000 0.919 20 L HN 0.122 nan 8.230 nan 0.000 0.442 21 R N -0.161 120.255 120.500 -0.141 0.000 2.148 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.223 21 R C 1.946 178.184 176.300 -0.104 0.000 1.088 21 R CA 0.860 56.881 56.100 -0.131 0.000 0.985 21 R CB -0.150 30.076 30.300 -0.123 0.000 0.880 21 R HN 0.460 nan 8.270 nan 0.000 0.451 22 E N 0.792 120.936 120.200 -0.094 0.000 2.072 22 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 22 E C 1.954 178.530 176.600 -0.040 0.000 0.985 22 E CA 0.957 57.319 56.400 -0.063 0.000 0.801 22 E CB 0.061 29.724 29.700 -0.062 0.000 0.750 22 E HN 0.278 nan 8.360 nan 0.000 0.452 23 L N -0.211 120.983 121.223 -0.048 0.000 2.162 23 L HA 0.061 4.400 4.340 -0.000 0.000 0.205 23 L C 1.428 178.277 176.870 -0.035 0.000 1.086 23 L CA 0.424 55.254 54.840 -0.016 0.000 0.778 23 L CB 0.023 42.067 42.059 -0.025 0.000 0.928 23 L HN -0.025 nan 8.230 nan 0.000 0.446 24 A N 0.369 123.098 122.820 -0.152 0.000 3.232 24 A HA 0.327 4.647 4.320 -0.000 0.000 0.312 24 A C -1.473 176.039 177.584 -0.119 0.000 1.185 24 A CA -1.085 50.802 52.037 -0.249 0.000 1.011 24 A CB -0.388 18.327 19.000 -0.474 0.000 1.096 24 A HN 0.036 nan 8.150 nan 0.000 0.543 25 P HA -0.146 nan 4.420 nan 0.000 0.221 25 P C 0.857 178.131 177.300 -0.044 0.000 1.145 25 P CA 1.758 64.832 63.100 -0.043 0.000 0.795 25 P CB 0.305 31.995 31.700 -0.016 0.000 0.775 26 A N -1.201 121.607 122.820 -0.019 0.000 2.535 26 A HA 0.395 4.715 4.320 -0.000 0.000 0.273 26 A C 0.503 178.059 177.584 -0.047 0.000 1.267 26 A CA -0.065 51.960 52.037 -0.019 0.000 0.940 26 A CB 0.070 19.085 19.000 0.024 0.000 1.101 26 A HN 0.078 nan 8.150 nan 0.000 0.521 27 S N -0.019 115.619 115.700 -0.104 0.000 2.542 27 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 27 S C -0.351 174.064 174.600 -0.310 0.000 1.089 27 S CA -0.710 57.391 58.200 -0.166 0.000 0.961 27 S CB 1.795 64.934 63.200 -0.103 0.000 1.062 27 S HN 0.428 nan 8.310 nan 0.000 0.483 28 K N 0.801 120.854 120.400 -0.577 0.000 2.102 28 K HA 0.446 4.766 4.320 -0.000 0.000 0.244 28 K C -0.660 175.668 176.600 -0.453 0.000 1.021 28 K CA -0.433 55.386 56.287 -0.780 0.000 0.913 28 K CB 0.370 31.875 32.500 -1.659 0.000 1.062 28 K HN 0.371 nan 8.250 nan 0.000 0.485 29 M N 1.588 121.006 119.600 -0.304 0.000 2.227 29 M HA 0.220 4.700 4.480 -0.000 0.000 0.335 29 M C -1.494 174.849 176.300 0.072 0.000 1.053 29 M CA -0.479 54.765 55.300 -0.094 0.000 0.973 29 M CB 1.801 34.310 32.600 -0.151 0.000 1.623 29 M HN 0.181 nan 8.290 nan 0.000 0.434 30 V N 4.641 124.623 119.914 0.112 0.000 2.259 30 V HA 0.549 4.669 4.120 -0.000 0.000 0.267 30 V C 0.142 176.212 176.094 -0.041 0.000 1.051 30 V CA -1.060 61.274 62.300 0.057 0.000 0.830 30 V CB 0.459 32.297 31.823 0.024 0.000 1.080 30 V HN 0.940 nan 8.190 nan 0.000 0.467 31 A N 5.124 127.874 122.820 -0.118 0.000 2.476 31 A HA 0.429 4.749 4.320 -0.000 0.000 0.275 31 A C 0.111 177.745 177.584 0.084 0.000 1.133 31 A CA -0.014 51.986 52.037 -0.062 0.000 0.797 31 A CB -0.002 18.951 19.000 -0.079 0.000 1.081 31 A HN 0.627 nan 8.150 nan 0.000 0.510 32 V N 4.672 124.612 119.914 0.043 0.000 2.405 32 V HA 0.218 4.338 4.120 -0.000 0.000 0.264 32 V C 0.858 177.082 176.094 0.215 0.000 1.048 32 V CA 0.427 62.801 62.300 0.123 0.000 0.966 32 V CB 0.890 32.783 31.823 0.116 0.000 1.015 32 V HN 0.978 nan 8.190 nan 0.000 0.477 33 V N 2.608 122.684 119.914 0.269 0.000 2.915 33 V HA 0.342 4.462 4.120 -0.000 0.000 0.364 33 V C 0.557 176.809 176.094 0.263 0.000 1.354 33 V CA -0.667 61.817 62.300 0.307 0.000 1.213 33 V CB -0.279 31.674 31.823 0.215 0.000 1.268 33 V HN 0.824 nan 8.190 nan 0.000 0.557 34 K N 1.112 121.688 120.400 0.294 0.000 2.180 34 K HA 0.660 4.979 4.320 -0.000 0.000 0.251 34 K C 0.615 177.300 176.600 0.142 0.000 1.014 34 K CA 0.354 56.746 56.287 0.176 0.000 0.913 34 K CB 1.015 33.595 32.500 0.133 0.000 1.008 34 K HN 1.411 nan 8.250 nan 0.000 0.490 35 A N 1.684 124.536 122.820 0.053 0.000 2.667 35 A HA -0.225 4.095 4.320 -0.000 0.000 0.298 35 A C 0.329 177.941 177.584 0.046 0.000 1.483 35 A CA 1.090 53.131 52.037 0.007 0.000 0.738 35 A CB -2.499 16.445 19.000 -0.094 0.000 1.067 35 A HN 1.112 nan 8.150 nan 0.000 0.451 36 N N -2.162 116.579 118.700 0.068 0.000 2.727 36 N HA 0.043 4.783 4.740 -0.000 0.000 0.249 36 N C 0.526 176.120 175.510 0.140 0.000 1.048 36 N CA 2.428 55.529 53.050 0.085 0.000 0.714 36 N CB -1.533 36.991 38.487 0.062 0.000 0.959 36 N HN 2.415 nan 8.380 nan 0.000 0.544 37 A N -0.380 122.557 122.820 0.195 0.000 2.739 37 A HA -0.216 4.104 4.320 -0.000 0.000 0.296 37 A C 0.689 178.393 177.584 0.201 0.000 1.488 37 A CA 1.367 53.571 52.037 0.279 0.000 0.746 37 A CB -2.380 16.787 19.000 0.279 0.000 1.047 37 A HN 1.347 nan 8.150 nan 0.000 0.477 38 Y N -3.216 117.034 120.300 -0.083 0.000 3.929 38 Y HA -0.119 4.431 4.550 -0.000 0.000 0.225 38 Y C 1.983 177.851 175.900 -0.054 0.000 1.200 38 Y CA 1.961 59.979 58.100 -0.136 0.000 1.791 38 Y CB -1.690 36.487 38.460 -0.472 0.000 1.561 38 Y HN 2.414 nan 8.280 nan 0.000 0.657 39 G N -1.675 107.170 108.800 0.076 0.000 2.176 39 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.253 39 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.253 39 G C 0.470 175.307 174.900 -0.104 0.000 0.979 39 G CA 0.541 45.625 45.100 -0.026 0.000 0.641 39 G HN 0.634 nan 8.290 nan 0.000 0.530 40 H N 0.058 119.126 119.070 -0.002 0.000 2.592 40 H HA 0.476 5.032 4.556 -0.000 0.000 0.265 40 H C 1.505 176.945 175.328 0.187 0.000 0.955 40 H CA 1.176 57.270 56.048 0.077 0.000 1.175 40 H CB 0.830 30.660 29.762 0.113 0.000 1.433 40 H HN 1.475 nan 8.280 nan 0.000 0.537 41 G N 0.661 109.614 108.800 0.256 0.000 3.373 41 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.685 41 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.685 41 G C 0.346 175.352 174.900 0.177 0.000 1.166 41 G CA -0.093 45.148 45.100 0.236 0.000 1.063 41 G HN 0.255 nan 8.290 nan 0.000 0.481 42 L N 2.910 124.197 121.223 0.106 0.000 1.963 42 L HA -0.044 4.296 4.340 -0.000 0.000 0.220 42 L C 2.668 179.519 176.870 -0.032 0.000 1.076 42 L CA 3.203 58.071 54.840 0.046 0.000 0.772 42 L CB -0.551 41.520 42.059 0.019 0.000 0.892 42 L HN 0.835 nan 8.230 nan 0.000 0.435 43 L N -0.686 120.511 121.223 -0.044 0.000 2.056 43 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 43 L C 2.478 179.275 176.870 -0.121 0.000 1.078 43 L CA 1.614 56.394 54.840 -0.099 0.000 0.749 43 L CB -0.856 41.160 42.059 -0.072 0.000 0.901 43 L HN 0.325 nan 8.230 nan 0.000 0.433 44 E N -0.842 119.285 120.200 -0.121 0.000 2.110 44 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 44 E C 2.114 178.654 176.600 -0.098 0.000 0.988 44 E CA 1.630 57.880 56.400 -0.250 0.000 0.804 44 E CB -0.537 28.760 29.700 -0.672 0.000 0.745 44 E HN 0.484 nan 8.360 nan 0.000 0.458 45 T N 0.993 115.571 114.554 0.040 0.000 2.867 45 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 45 T C 1.864 176.591 174.700 0.045 0.000 1.057 45 T CA 1.222 63.394 62.100 0.120 0.000 1.136 45 T CB -0.070 68.939 68.868 0.235 0.000 0.874 45 T HN 0.259 nan 8.240 nan 0.000 0.466 46 A N 1.880 124.625 122.820 -0.125 0.000 1.897 46 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 46 A C 2.322 179.869 177.584 -0.061 0.000 1.181 46 A CA 0.905 52.727 52.037 -0.360 0.000 0.620 46 A CB -0.366 18.126 19.000 -0.846 0.000 0.821 46 A HN 0.356 nan 8.150 nan 0.000 0.443 47 R N -0.606 119.847 120.500 -0.078 0.000 2.237 47 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 47 R C 1.516 177.825 176.300 0.015 0.000 1.080 47 R CA 1.509 57.593 56.100 -0.028 0.000 0.995 47 R CB -0.494 29.762 30.300 -0.074 0.000 0.875 47 R HN 0.478 nan 8.270 nan 0.000 0.462 48 T N 0.640 115.212 114.554 0.030 0.000 3.067 48 T HA 0.130 4.479 4.350 -0.000 0.000 0.261 48 T C 0.929 175.676 174.700 0.078 0.000 1.110 48 T CA 0.634 62.764 62.100 0.051 0.000 1.113 48 T CB 0.224 69.133 68.868 0.069 0.000 0.917 48 T HN 0.092 nan 8.240 nan 0.000 0.499 49 L N 2.394 123.698 121.223 0.136 0.000 2.784 49 L HA 0.262 4.601 4.340 -0.000 0.000 0.241 49 L C -1.665 175.313 176.870 0.179 0.000 1.352 49 L CA -1.404 53.521 54.840 0.141 0.000 0.911 49 L CB 1.023 43.176 42.059 0.157 0.000 1.227 49 L HN -0.070 nan 8.230 nan 0.000 0.501 50 P HA -0.128 nan 4.420 nan 0.000 0.239 50 P C 0.642 177.971 177.300 0.048 0.000 1.184 50 P CA 0.891 64.061 63.100 0.116 0.000 0.760 50 P CB 0.420 32.166 31.700 0.076 0.000 0.884 51 D N -0.031 120.376 120.400 0.010 0.000 2.348 51 D HA 0.106 4.746 4.640 -0.000 0.000 0.211 51 D C 0.615 176.859 176.300 -0.093 0.000 0.998 51 D CA -0.066 53.913 54.000 -0.035 0.000 0.873 51 D CB -0.201 40.577 40.800 -0.037 0.000 0.925 51 D HN -0.010 nan 8.370 nan 0.000 0.524 52 A N 0.555 123.279 122.820 -0.159 0.000 2.511 52 A HA 0.034 4.354 4.320 -0.000 0.000 0.242 52 A C 1.106 178.531 177.584 -0.265 0.000 1.069 52 A CA -0.002 51.850 52.037 -0.308 0.000 0.763 52 A CB 0.267 18.862 19.000 -0.675 0.000 1.001 52 A HN 0.207 nan 8.150 nan 0.000 0.498 53 D N 0.894 121.198 120.400 -0.160 0.000 2.178 53 D HA 0.163 4.803 4.640 -0.000 0.000 0.202 53 D C 0.807 177.154 176.300 0.078 0.000 0.974 53 D CA 1.990 55.993 54.000 0.005 0.000 0.841 53 D CB 0.147 40.951 40.800 0.007 0.000 0.953 53 D HN 0.765 nan 8.370 nan 0.000 0.478 54 A N -0.655 122.112 122.820 -0.089 0.000 2.586 54 A HA 0.579 4.899 4.320 -0.000 0.000 0.290 54 A C -1.852 175.483 177.584 -0.415 0.000 1.086 54 A CA -0.718 51.229 52.037 -0.150 0.000 0.665 54 A CB 0.739 19.747 19.000 0.013 0.000 1.279 54 A HN -0.014 nan 8.150 nan 0.000 0.423 55 F N -0.045 119.905 119.950 -0.001 0.000 2.540 55 F HA 0.627 5.154 4.527 -0.001 0.000 0.317 55 F C 0.866 176.634 175.800 -0.054 0.000 1.104 55 F CA -0.216 57.774 58.000 -0.016 0.000 0.913 55 F CB 2.777 41.771 39.000 -0.010 0.000 1.170 55 F HN 0.814 nan 8.300 nan 0.000 0.450 56 G N 1.559 110.448 108.800 0.148 0.000 2.379 56 G HA2 0.642 4.601 3.960 -0.000 0.000 0.327 56 G HA3 0.642 4.601 3.960 -0.000 0.000 0.327 56 G C -1.334 173.603 174.900 0.061 0.000 1.145 56 G CA -0.763 44.361 45.100 0.040 0.000 0.905 56 G HN 0.696 nan 8.290 nan 0.000 0.466 57 V N -0.750 119.163 119.914 -0.002 0.000 3.078 57 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 57 V C 0.786 176.870 176.094 -0.016 0.000 1.138 57 V CA -0.244 62.053 62.300 -0.004 0.000 1.007 57 V CB 1.319 33.102 31.823 -0.066 0.000 1.045 57 V HN 1.006 nan 8.190 nan 0.000 0.432 58 A N 1.781 124.608 122.820 0.011 0.000 1.903 58 A HA 0.355 4.674 4.320 -0.000 0.000 0.213 58 A C 1.139 178.743 177.584 0.033 0.000 1.185 58 A CA 0.673 52.731 52.037 0.036 0.000 0.628 58 A CB -0.075 18.960 19.000 0.058 0.000 0.830 58 A HN 0.857 nan 8.150 nan 0.000 0.446 59 R N -1.584 118.910 120.500 -0.010 0.000 2.744 59 R HA 0.532 4.872 4.340 -0.000 0.000 0.279 59 R C 0.102 176.312 176.300 -0.150 0.000 0.977 59 R CA -0.771 55.290 56.100 -0.064 0.000 0.906 59 R CB 1.323 31.679 30.300 0.094 0.000 1.197 59 R HN 0.154 nan 8.270 nan 0.000 0.463 60 L N 1.763 122.849 121.223 -0.228 0.000 2.064 60 L HA -0.334 4.005 4.340 -0.000 0.000 0.216 60 L C 2.612 179.406 176.870 -0.127 0.000 1.077 60 L CA 2.360 57.085 54.840 -0.192 0.000 0.766 60 L CB -0.273 41.708 42.059 -0.131 0.000 0.890 60 L HN 0.784 nan 8.230 nan 0.000 0.435 61 E N -0.155 120.009 120.200 -0.061 0.000 2.077 61 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 61 E C 1.830 178.407 176.600 -0.038 0.000 0.989 61 E CA 1.737 58.127 56.400 -0.016 0.000 0.800 61 E CB -0.298 29.410 29.700 0.014 0.000 0.746 61 E HN 0.563 nan 8.360 nan 0.000 0.452 62 E N 0.641 120.805 120.200 -0.060 0.000 2.110 62 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 62 E C 2.164 178.694 176.600 -0.118 0.000 0.988 62 E CA 1.001 57.362 56.400 -0.064 0.000 0.804 62 E CB -0.187 29.484 29.700 -0.048 0.000 0.745 62 E HN 0.484 nan 8.360 nan 0.000 0.458 63 A N 1.332 124.010 122.820 -0.237 0.000 1.873 63 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 63 A C 2.215 179.697 177.584 -0.170 0.000 1.186 63 A CA 0.952 52.730 52.037 -0.432 0.000 0.616 63 A CB -0.628 17.718 19.000 -1.090 0.000 0.823 63 A HN 0.120 nan 8.150 nan 0.000 0.442 64 L N -1.109 120.101 121.223 -0.022 0.000 2.083 64 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 64 L C 2.778 179.710 176.870 0.103 0.000 1.083 64 L CA 1.700 56.657 54.840 0.194 0.000 0.752 64 L CB -0.396 41.753 42.059 0.150 0.000 0.899 64 L HN 0.443 nan 8.230 nan 0.000 0.433 65 R N 0.261 120.781 120.500 0.033 0.000 2.115 65 R HA -0.131 4.208 4.340 -0.000 0.000 0.230 65 R C 2.249 178.551 176.300 0.004 0.000 1.111 65 R CA 1.035 57.144 56.100 0.016 0.000 0.976 65 R CB -0.052 30.247 30.300 -0.001 0.000 0.870 65 R HN 0.325 nan 8.270 nan 0.000 0.445 66 L N -0.004 121.213 121.223 -0.010 0.000 2.044 66 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 66 L C 2.579 179.464 176.870 0.025 0.000 1.075 66 L CA 0.944 55.761 54.840 -0.038 0.000 0.747 66 L CB -0.367 41.640 42.059 -0.087 0.000 0.903 66 L HN 0.120 nan 8.230 nan 0.000 0.435 67 R N 0.255 120.823 120.500 0.112 0.000 2.096 67 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 67 R C 2.252 178.592 176.300 0.066 0.000 1.127 67 R CA 1.427 57.602 56.100 0.124 0.000 0.968 67 R CB -0.859 29.556 30.300 0.191 0.000 0.861 67 R HN 0.350 nan 8.270 nan 0.000 0.440 68 A N 0.385 123.239 122.820 0.057 0.000 1.972 68 A HA -0.054 4.265 4.320 -0.000 0.000 0.219 68 A C 2.213 179.807 177.584 0.016 0.000 1.169 68 A CA 1.713 53.770 52.037 0.034 0.000 0.635 68 A CB -0.720 18.298 19.000 0.031 0.000 0.810 68 A HN 0.418 nan 8.150 nan 0.000 0.446 69 G N -2.197 106.606 108.800 0.005 0.000 2.920 69 G HA2 0.361 4.321 3.960 -0.000 0.000 0.208 69 G HA3 0.361 4.321 3.960 -0.000 0.000 0.208 69 G C 1.086 175.979 174.900 -0.012 0.000 1.159 69 G CA 0.556 45.649 45.100 -0.012 0.000 0.784 69 G HN 1.653 nan 8.290 nan 0.000 0.535 70 G N -0.578 108.224 108.800 0.003 0.000 2.159 70 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 70 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 70 G C 0.130 175.039 174.900 0.015 0.000 0.986 70 G CA -0.155 44.950 45.100 0.009 0.000 0.651 70 G HN 0.287 nan 8.290 nan 0.000 0.523 71 I N 2.046 122.622 120.570 0.010 0.000 2.471 71 I HA 0.363 4.532 4.170 -0.000 0.000 0.286 71 I C 1.700 177.867 176.117 0.082 0.000 1.079 71 I CA 1.059 62.374 61.300 0.025 0.000 1.398 71 I CB 1.422 39.385 38.000 -0.062 0.000 1.403 71 I HN 0.117 nan 8.210 nan 0.000 0.530 72 T N 3.623 118.237 114.554 0.101 0.000 3.040 72 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 72 T C 1.073 175.848 174.700 0.125 0.000 1.064 72 T CA -0.185 61.971 62.100 0.093 0.000 1.110 72 T CB -0.000 68.901 68.868 0.056 0.000 0.921 72 T HN 0.231 nan 8.240 nan 0.000 0.480 73 K N 2.419 122.930 120.400 0.185 0.000 2.443 73 K HA 0.071 4.391 4.320 -0.000 0.000 0.268 73 K C -2.662 174.034 176.600 0.160 0.000 0.971 73 K CA -1.310 55.087 56.287 0.184 0.000 0.902 73 K CB -0.431 32.233 32.500 0.274 0.000 0.950 73 K HN 0.079 nan 8.250 nan 0.000 0.525 74 P HA 0.167 nan 4.420 nan 0.000 0.279 74 P C -1.083 176.205 177.300 -0.020 0.000 1.239 74 P CA -0.356 62.688 63.100 -0.093 0.000 0.789 74 P CB 0.956 32.472 31.700 -0.307 0.000 0.933 75 V N 4.284 124.207 119.914 0.016 0.000 2.604 75 V HA 0.328 4.447 4.120 -0.000 0.000 0.305 75 V C -0.396 175.668 176.094 -0.050 0.000 1.043 75 V CA -0.701 61.617 62.300 0.030 0.000 0.888 75 V CB 1.867 33.682 31.823 -0.013 0.000 0.995 75 V HN 0.325 nan 8.190 nan 0.000 0.429 76 L N 6.463 127.648 121.223 -0.064 0.000 2.283 76 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 76 L C -0.374 176.453 176.870 -0.071 0.000 1.033 76 L CA -0.142 54.662 54.840 -0.060 0.000 0.848 76 L CB 0.662 42.621 42.059 -0.167 0.000 1.226 76 L HN 0.563 nan 8.230 nan 0.000 0.429 77 L N 6.510 127.714 121.223 -0.032 0.000 2.536 77 L HA 0.061 4.401 4.340 -0.000 0.000 0.282 77 L C 1.408 178.268 176.870 -0.016 0.000 1.147 77 L CA -0.082 54.726 54.840 -0.053 0.000 0.936 77 L CB 0.242 42.285 42.059 -0.025 0.000 1.279 77 L HN 0.738 nan 8.230 nan 0.000 0.461 78 L N 2.142 123.339 121.223 -0.043 0.000 2.187 78 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 78 L C 1.643 178.532 176.870 0.032 0.000 1.100 78 L CA 1.467 56.280 54.840 -0.045 0.000 0.765 78 L CB -0.181 41.833 42.059 -0.075 0.000 0.904 78 L HN 0.666 nan 8.230 nan 0.000 0.437 79 E N -0.782 119.470 120.200 0.086 0.000 2.498 79 E HA 0.253 4.603 4.350 -0.000 0.000 0.203 79 E C 0.953 177.719 176.600 0.275 0.000 1.013 79 E CA 0.306 56.844 56.400 0.229 0.000 0.927 79 E CB 0.644 30.542 29.700 0.331 0.000 1.012 79 E HN 0.420 nan 8.360 nan 0.000 0.482 80 G N 1.952 110.812 108.800 0.100 0.000 2.642 80 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 80 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 80 G C -0.367 174.479 174.900 -0.090 0.000 1.338 80 G CA -0.257 44.857 45.100 0.023 0.000 0.883 80 G HN 0.264 nan 8.290 nan 0.000 0.570 81 F N -1.872 117.989 119.950 -0.148 0.000 2.458 81 F HA 0.805 5.331 4.527 -0.000 0.000 0.330 81 F C 0.647 176.421 175.800 -0.044 0.000 1.082 81 F CA -1.461 56.390 58.000 -0.248 0.000 0.995 81 F CB 1.001 39.939 39.000 -0.102 0.000 1.170 81 F HN 0.198 nan 8.300 nan 0.000 0.478 82 F N -0.320 119.710 119.950 0.134 0.000 2.776 82 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 82 F C 0.415 176.275 175.800 0.100 0.000 1.116 82 F CA -0.323 57.708 58.000 0.051 0.000 1.375 82 F CB -0.204 38.831 39.000 0.057 0.000 1.109 82 F HN 0.522 nan 8.300 nan 0.000 0.585 83 D N -0.643 119.970 120.400 0.355 0.000 2.964 83 D HA 0.427 5.067 4.640 -0.000 0.000 0.234 83 D C 0.719 177.226 176.300 0.345 0.000 1.223 83 D CA -0.063 54.105 54.000 0.280 0.000 0.889 83 D CB 2.536 43.450 40.800 0.190 0.000 1.609 83 D HN -0.009 nan 8.370 nan 0.000 0.523 84 A N 3.785 126.769 122.820 0.274 0.000 2.019 84 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 84 A C 1.731 179.353 177.584 0.063 0.000 1.164 84 A CA 1.043 53.212 52.037 0.221 0.000 0.644 84 A CB -0.167 18.930 19.000 0.161 0.000 0.805 84 A HN 0.619 nan 8.150 nan 0.000 0.449 85 R N -0.167 120.372 120.500 0.065 0.000 2.339 85 R HA -0.025 4.315 4.340 -0.000 0.000 0.199 85 R C 0.341 176.635 176.300 -0.011 0.000 1.018 85 R CA 0.836 56.947 56.100 0.018 0.000 1.036 85 R CB -0.098 30.222 30.300 0.032 0.000 0.899 85 R HN 0.440 nan 8.270 nan 0.000 0.473 86 D N 0.547 120.937 120.400 -0.017 0.000 2.333 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 86 D C 1.835 178.030 176.300 -0.175 0.000 0.984 86 D CA 0.370 54.338 54.000 -0.053 0.000 0.873 86 D CB 0.150 40.956 40.800 0.012 0.000 0.935 86 D HN 0.159 nan 8.370 nan 0.000 0.521 87 L N 0.989 122.028 121.223 -0.305 0.000 2.081 87 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 87 L C -0.463 176.270 176.870 -0.229 0.000 1.080 87 L CA 1.532 56.142 54.840 -0.383 0.000 0.754 87 L CB -1.416 40.411 42.059 -0.386 0.000 0.893 87 L HN 0.051 nan 8.230 nan 0.000 0.433 88 P HA -0.168 nan 4.420 nan 0.000 0.216 88 P C 1.769 178.984 177.300 -0.142 0.000 1.153 88 P CA 1.605 64.626 63.100 -0.133 0.000 0.848 88 P CB -0.015 31.629 31.700 -0.094 0.000 0.787 89 T N -1.664 112.819 114.554 -0.118 0.000 2.857 89 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 89 T C 1.731 176.317 174.700 -0.189 0.000 1.048 89 T CA 0.857 62.884 62.100 -0.121 0.000 1.139 89 T CB -0.839 68.003 68.868 -0.044 0.000 0.874 89 T HN -0.103 nan 8.240 nan 0.000 0.455 90 I N 1.041 121.535 120.570 -0.127 0.000 2.315 90 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 90 I C 2.852 178.841 176.117 -0.214 0.000 1.117 90 I CA 1.287 62.541 61.300 -0.077 0.000 1.404 90 I CB -0.452 37.533 38.000 -0.025 0.000 1.071 90 I HN 0.326 nan 8.210 nan 0.000 0.419 91 S N 0.735 116.296 115.700 -0.232 0.000 2.355 91 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 91 S C 2.232 176.572 174.600 -0.433 0.000 1.031 91 S CA 1.317 59.358 58.200 -0.266 0.000 0.993 91 S CB -0.168 62.906 63.200 -0.210 0.000 0.859 91 S HN 0.437 nan 8.310 nan 0.000 0.453 92 A N 0.955 123.549 122.820 -0.378 0.000 1.930 92 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 92 A C 2.152 179.440 177.584 -0.493 0.000 1.175 92 A CA 1.228 53.029 52.037 -0.394 0.000 0.627 92 A CB -0.533 18.331 19.000 -0.227 0.000 0.815 92 A HN 0.599 nan 8.150 nan 0.000 0.443 93 Q N -1.014 118.454 119.800 -0.553 0.000 2.444 93 Q HA -0.011 4.328 4.340 -0.000 0.000 0.206 93 Q C -0.625 175.049 176.000 -0.543 0.000 0.948 93 Q CA 0.555 55.945 55.803 -0.689 0.000 0.946 93 Q CB -0.214 27.652 28.738 -1.454 0.000 1.027 93 Q HN 0.878 nan 8.270 nan 0.000 0.513 94 H N -1.330 117.539 119.070 -0.335 0.000 2.756 94 H HA -0.159 4.396 4.556 -0.001 0.000 0.315 94 H C -0.935 174.450 175.328 0.096 0.000 1.210 94 H CA 0.374 56.379 56.048 -0.072 0.000 1.150 94 H CB -2.554 27.200 29.762 -0.012 0.000 1.463 94 H HN 0.204 nan 8.280 nan 0.000 0.427 95 F N 0.334 120.365 119.950 0.135 0.000 2.394 95 F HA 0.305 4.832 4.527 -0.000 0.000 0.340 95 F C 1.386 177.345 175.800 0.265 0.000 1.105 95 F CA -0.813 57.261 58.000 0.124 0.000 1.124 95 F CB 0.897 39.927 39.000 0.050 0.000 1.145 95 F HN 0.263 nan 8.300 nan 0.000 0.505 96 H N 0.820 120.057 119.070 0.277 0.000 2.487 96 H HA 0.320 4.875 4.556 -0.000 0.000 0.333 96 H C -0.252 175.200 175.328 0.207 0.000 1.114 96 H CA -0.688 55.492 56.048 0.219 0.000 1.310 96 H CB 2.156 32.060 29.762 0.238 0.000 1.462 96 H HN 0.450 nan 8.280 nan 0.000 0.516 97 T N 0.829 115.589 114.554 0.344 0.000 2.906 97 T HA 0.579 4.928 4.350 -0.000 0.000 0.295 97 T C -0.817 174.065 174.700 0.303 0.000 1.075 97 T CA -0.594 61.677 62.100 0.286 0.000 1.005 97 T CB 1.182 70.238 68.868 0.313 0.000 1.136 97 T HN 0.716 nan 8.240 nan 0.000 0.498 98 A N 1.988 124.947 122.820 0.232 0.000 2.279 98 A HA 0.769 5.089 4.320 -0.000 0.000 0.303 98 A C -0.841 176.843 177.584 0.166 0.000 1.108 98 A CA -0.465 51.708 52.037 0.226 0.000 0.830 98 A CB 0.742 19.845 19.000 0.171 0.000 1.106 98 A HN 0.740 nan 8.150 nan 0.000 0.493 99 V N 2.127 122.140 119.914 0.166 0.000 2.488 99 V HA 0.336 4.456 4.120 -0.000 0.000 0.293 99 V C -0.159 175.998 176.094 0.105 0.000 1.027 99 V CA -0.160 62.201 62.300 0.101 0.000 0.862 99 V CB 1.098 33.071 31.823 0.250 0.000 1.008 99 V HN 1.166 nan 8.190 nan 0.000 0.428 100 H N 1.950 121.045 119.070 0.043 0.000 3.241 100 H HA 0.389 4.945 4.556 -0.000 0.000 0.260 100 H C 0.307 175.567 175.328 -0.113 0.000 1.084 100 H CA -0.010 55.976 56.048 -0.104 0.000 1.203 100 H CB 0.310 30.028 29.762 -0.075 0.000 1.524 100 H HN 0.606 nan 8.280 nan 0.000 0.521 101 N N -0.440 118.289 118.700 0.049 0.000 2.629 101 N HA 0.096 4.836 4.740 -0.000 0.000 0.279 101 N C 0.799 176.493 175.510 0.307 0.000 1.344 101 N CA -0.560 52.602 53.050 0.186 0.000 0.789 101 N CB 1.478 40.050 38.487 0.141 0.000 1.508 101 N HN 0.027 nan 8.380 nan 0.000 0.516 102 E N -0.033 120.315 120.200 0.246 0.000 2.077 102 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 102 E C 0.933 177.567 176.600 0.057 0.000 0.989 102 E CA 1.718 58.221 56.400 0.171 0.000 0.800 102 E CB -0.008 29.762 29.700 0.117 0.000 0.746 102 E HN 0.736 nan 8.360 nan 0.000 0.452 103 E N -0.928 119.296 120.200 0.039 0.000 2.452 103 E HA 0.044 4.393 4.350 -0.000 0.000 0.197 103 E C 1.788 178.396 176.600 0.013 0.000 1.022 103 E CA 0.081 56.495 56.400 0.025 0.000 0.890 103 E CB 0.185 29.903 29.700 0.030 0.000 0.918 103 E HN 0.335 nan 8.360 nan 0.000 0.496 104 Q N -0.087 119.656 119.800 -0.095 0.000 2.020 104 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 104 Q C 2.076 178.134 176.000 0.095 0.000 0.982 104 Q CA 1.251 56.946 55.803 -0.179 0.000 0.838 104 Q CB -0.140 28.278 28.738 -0.533 0.000 0.899 104 Q HN 0.259 nan 8.270 nan 0.000 0.423 105 L N 0.838 122.065 121.223 0.007 0.000 2.017 105 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 105 L C 2.179 179.007 176.870 -0.069 0.000 1.073 105 L CA 2.191 56.967 54.840 -0.107 0.000 0.745 105 L CB -0.892 40.894 42.059 -0.456 0.000 0.894 105 L HN 0.135 nan 8.230 nan 0.000 0.432 106 A N -0.537 122.259 122.820 -0.040 0.000 1.972 106 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 106 A C 2.437 180.033 177.584 0.020 0.000 1.169 106 A CA 1.737 53.763 52.037 -0.019 0.000 0.635 106 A CB -1.105 17.894 19.000 -0.002 0.000 0.810 106 A HN 0.602 nan 8.150 nan 0.000 0.446 107 A N -0.283 122.585 122.820 0.081 0.000 1.898 107 A HA 0.004 4.323 4.320 -0.000 0.000 0.216 107 A C 2.094 179.716 177.584 0.064 0.000 1.181 107 A CA 1.436 53.543 52.037 0.115 0.000 0.620 107 A CB -0.541 18.619 19.000 0.267 0.000 0.819 107 A HN 0.463 nan 8.150 nan 0.000 0.442 108 L N -0.781 120.492 121.223 0.083 0.000 2.217 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 108 L C 2.402 179.252 176.870 -0.034 0.000 1.107 108 L CA 1.082 55.929 54.840 0.011 0.000 0.783 108 L CB -0.383 41.699 42.059 0.038 0.000 0.919 108 L HN 0.442 nan 8.230 nan 0.000 0.442 109 E N -0.377 119.800 120.200 -0.037 0.000 2.208 109 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 109 E C 1.805 178.379 176.600 -0.044 0.000 0.988 109 E CA 1.104 57.470 56.400 -0.057 0.000 0.828 109 E CB 0.296 29.956 29.700 -0.066 0.000 0.763 109 E HN 0.482 nan 8.360 nan 0.000 0.478 110 E N -0.115 120.067 120.200 -0.030 0.000 2.441 110 E HA 0.182 4.532 4.350 -0.000 0.000 0.207 110 E C 0.083 176.666 176.600 -0.028 0.000 0.803 110 E CA 0.246 56.630 56.400 -0.027 0.000 1.240 110 E CB 0.379 30.068 29.700 -0.018 0.000 1.233 110 E HN 0.093 nan 8.360 nan 0.000 0.590 111 A N 1.789 124.594 122.820 -0.025 0.000 2.615 111 A HA 0.015 4.334 4.320 -0.000 0.000 0.240 111 A C 0.538 178.092 177.584 -0.051 0.000 1.003 111 A CA 0.887 52.901 52.037 -0.038 0.000 0.778 111 A CB -0.250 18.720 19.000 -0.050 0.000 0.907 111 A HN 0.402 nan 8.150 nan 0.000 0.507 112 S N 1.843 117.512 115.700 -0.051 0.000 2.617 112 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 112 S C -0.180 174.376 174.600 -0.073 0.000 1.292 112 S CA 0.150 58.316 58.200 -0.056 0.000 1.010 112 S CB 0.480 63.652 63.200 -0.046 0.000 0.944 112 S HN 1.600 nan 8.310 nan 0.000 0.536 113 L N -1.467 119.711 121.223 -0.074 0.000 2.940 113 L HA 0.543 4.883 4.340 -0.000 0.000 0.270 113 L C -0.536 176.290 176.870 -0.075 0.000 1.030 113 L CA -1.114 53.675 54.840 -0.084 0.000 0.928 113 L CB 0.516 42.509 42.059 -0.111 0.000 1.506 113 L HN 0.396 nan 8.230 nan 0.000 0.405 114 D N -0.370 119.983 120.400 -0.078 0.000 2.194 114 D HA 0.046 4.686 4.640 -0.000 0.000 0.204 114 D C -0.171 176.090 176.300 -0.065 0.000 0.964 114 D CA 1.248 55.209 54.000 -0.064 0.000 0.846 114 D CB 0.429 41.193 40.800 -0.061 0.000 0.962 114 D HN 0.602 nan 8.370 nan 0.000 0.490 115 E N 0.546 120.694 120.200 -0.086 0.000 2.288 115 E HA 0.329 4.678 4.350 -0.000 0.000 0.268 115 E C -2.472 174.074 176.600 -0.091 0.000 0.885 115 E CA -2.028 54.324 56.400 -0.079 0.000 0.767 115 E CB 2.949 32.594 29.700 -0.092 0.000 1.220 115 E HN -0.069 nan 8.360 nan 0.000 0.427 116 P HA 0.070 nan 4.420 nan 0.000 0.274 116 P C -0.591 176.657 177.300 -0.087 0.000 1.246 116 P CA -0.393 62.658 63.100 -0.082 0.000 0.795 116 P CB 0.820 32.476 31.700 -0.074 0.000 1.006 117 V N -2.821 117.039 119.914 -0.091 0.000 2.628 117 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 117 V C -0.005 176.028 176.094 -0.102 0.000 1.045 117 V CA -0.602 61.651 62.300 -0.078 0.000 0.905 117 V CB 1.186 32.969 31.823 -0.067 0.000 0.997 117 V HN 0.418 nan 8.190 nan 0.000 0.436 118 T N 3.902 118.360 114.554 -0.161 0.000 2.814 118 T HA 0.526 4.875 4.350 -0.000 0.000 0.297 118 T C -0.147 174.464 174.700 -0.149 0.000 0.956 118 T CA 0.150 62.068 62.100 -0.304 0.000 1.123 118 T CB 0.884 69.280 68.868 -0.787 0.000 0.902 118 T HN 0.702 nan 8.240 nan 0.000 0.528 119 V N 3.740 123.562 119.914 -0.153 0.000 2.864 119 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 119 V C -1.233 174.805 176.094 -0.093 0.000 1.073 119 V CA -0.995 61.301 62.300 -0.007 0.000 0.956 119 V CB 2.233 34.064 31.823 0.014 0.000 1.023 119 V HN 0.917 nan 8.190 nan 0.000 0.435 120 W N 3.940 125.263 121.300 0.037 0.000 2.463 120 W HA 0.623 5.283 4.660 -0.000 0.000 0.316 120 W C 0.247 176.828 176.519 0.103 0.000 1.004 120 W CA -0.358 57.020 57.345 0.054 0.000 1.309 120 W CB 1.622 31.099 29.460 0.028 0.000 1.288 120 W HN 0.483 nan 8.180 nan 0.000 0.423 124 D N 2.161 122.485 120.400 -0.127 0.000 2.365 124 D HA 0.414 5.053 4.640 -0.000 0.000 0.237 124 D C 0.784 177.012 176.300 -0.119 0.000 1.190 124 D CA 0.655 54.586 54.000 -0.116 0.000 0.867 124 D CB 1.169 41.914 40.800 -0.092 0.000 1.050 124 D HN 0.654 nan 8.370 nan 0.000 0.491 125 T N 0.381 114.870 114.554 -0.109 0.000 3.092 125 T HA 0.457 4.806 4.350 -0.000 0.000 0.258 125 T C 1.182 175.804 174.700 -0.131 0.000 1.031 125 T CA 0.141 62.202 62.100 -0.065 0.000 0.925 125 T CB 0.582 69.474 68.868 0.039 0.000 1.036 125 T HN 0.452 nan 8.240 nan 0.000 0.544 126 G N 1.141 109.748 108.800 -0.323 0.000 3.465 126 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 126 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 126 G C 0.709 175.280 174.900 -0.549 0.000 0.984 126 G CA 0.215 45.052 45.100 -0.437 0.000 0.864 126 G HN 0.320 nan 8.290 nan 0.000 0.485 127 M N 0.862 120.253 119.600 -0.347 0.000 2.229 127 M HA 0.168 4.648 4.480 -0.000 0.000 0.264 127 M C 1.150 177.358 176.300 -0.153 0.000 1.063 127 M CA 1.858 57.041 55.300 -0.195 0.000 1.114 127 M CB -0.453 32.087 32.600 -0.099 0.000 1.387 127 M HN 0.352 nan 8.290 nan 0.000 0.420 128 H N -0.400 118.650 119.070 -0.034 0.000 2.770 128 H HA -0.211 4.345 4.556 -0.001 0.000 0.309 128 H C 0.942 176.238 175.328 -0.054 0.000 1.206 128 H CA 1.290 57.312 56.048 -0.045 0.000 1.147 128 H CB -1.604 28.136 29.762 -0.037 0.000 1.422 128 H HN 0.606 nan 8.280 nan 0.000 0.420 129 R N -0.421 120.074 120.500 -0.008 0.000 2.055 129 R HA 0.402 4.742 4.340 -0.000 0.000 0.190 129 R C 0.280 176.519 176.300 -0.102 0.000 1.443 129 R CA 0.129 56.205 56.100 -0.040 0.000 1.188 129 R CB 0.888 31.164 30.300 -0.039 0.000 1.068 129 R HN 0.129 nan 8.270 nan 0.000 0.475 130 L N 0.101 121.240 121.223 -0.140 0.000 2.323 130 L HA 0.629 4.969 4.340 -0.000 0.000 0.265 130 L C -0.588 176.178 176.870 -0.173 0.000 1.012 130 L CA -0.446 54.237 54.840 -0.262 0.000 0.820 130 L CB 2.294 44.129 42.059 -0.373 0.000 1.334 130 L HN 0.719 nan 8.230 nan 0.000 0.427 131 G N 0.467 109.169 108.800 -0.163 0.000 2.484 131 G HA2 0.000 3.960 3.960 -0.000 0.000 0.685 131 G HA3 0.000 3.960 3.960 -0.000 0.000 0.685 131 G C -1.404 173.407 174.900 -0.148 0.000 1.294 131 G CA -1.051 43.989 45.100 -0.100 0.000 0.879 131 G HN 0.378 nan 8.290 nan 0.000 0.646 132 V N 1.910 121.668 119.914 -0.259 0.000 2.530 132 V HA 0.398 4.517 4.120 -0.000 0.000 0.282 132 V C 1.337 177.293 176.094 -0.229 0.000 1.048 132 V CA -0.302 61.795 62.300 -0.338 0.000 0.997 132 V CB 1.093 32.533 31.823 -0.639 0.000 0.987 132 V HN 0.745 nan 8.190 nan 0.000 0.477 133 R N 4.983 125.398 120.500 -0.142 0.000 2.594 133 R HA 0.157 4.497 4.340 -0.000 0.000 0.272 133 R C -1.534 174.696 176.300 -0.116 0.000 1.074 133 R CA -1.277 54.772 56.100 -0.085 0.000 1.105 133 R CB 0.187 30.474 30.300 -0.023 0.000 1.008 133 R HN 0.452 nan 8.270 nan 0.000 0.472 134 P HA -0.287 nan 4.420 nan 0.000 0.217 134 P C 0.629 177.900 177.300 -0.049 0.000 1.162 134 P CA 1.444 64.482 63.100 -0.104 0.000 0.901 134 P CB 0.151 31.828 31.700 -0.038 0.000 0.793 135 E N -0.703 119.489 120.200 -0.013 0.000 2.147 135 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 135 E C 1.810 178.427 176.600 0.028 0.000 1.005 135 E CA 1.515 57.923 56.400 0.013 0.000 0.810 135 E CB -0.488 29.221 29.700 0.014 0.000 0.736 135 E HN 0.409 nan 8.360 nan 0.000 0.460 136 Q N -0.921 118.887 119.800 0.014 0.000 2.352 136 Q HA 0.244 4.584 4.340 -0.000 0.000 0.212 136 Q C 1.697 177.750 176.000 0.087 0.000 0.888 136 Q CA 0.668 56.505 55.803 0.055 0.000 0.934 136 Q CB 0.403 29.167 28.738 0.043 0.000 1.093 136 Q HN 0.253 nan 8.270 nan 0.000 0.523 137 A N 0.508 123.322 122.820 -0.009 0.000 1.933 137 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 137 A C 1.969 179.729 177.584 0.294 0.000 1.175 137 A CA 1.715 53.724 52.037 -0.047 0.000 0.628 137 A CB -0.226 18.457 19.000 -0.529 0.000 0.814 137 A HN 0.266 nan 8.150 nan 0.000 0.444 138 E N 0.063 120.455 120.200 0.320 0.000 2.072 138 E HA 0.008 4.357 4.350 -0.000 0.000 0.191 138 E C 2.048 178.870 176.600 0.371 0.000 0.985 138 E CA 1.381 58.018 56.400 0.395 0.000 0.801 138 E CB -0.385 29.457 29.700 0.236 0.000 0.750 138 E HN 0.474 nan 8.360 nan 0.000 0.452 139 A N -0.287 122.703 122.820 0.282 0.000 1.897 139 A HA -0.098 4.221 4.320 -0.000 0.000 0.215 139 A C 2.145 179.903 177.584 0.291 0.000 1.181 139 A CA 1.182 53.365 52.037 0.245 0.000 0.620 139 A CB -0.873 18.228 19.000 0.167 0.000 0.821 139 A HN 0.415 nan 8.150 nan 0.000 0.443 140 F N -0.852 119.199 119.950 0.168 0.000 2.102 140 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 140 F C 2.160 178.058 175.800 0.163 0.000 1.105 140 F CA 1.947 60.027 58.000 0.133 0.000 1.239 140 F CB -0.580 38.482 39.000 0.103 0.000 0.991 140 F HN 0.396 nan 8.300 nan 0.000 0.474 141 Y N -0.115 120.458 120.300 0.456 0.000 2.128 141 Y HA -0.326 4.224 4.550 -0.001 0.000 0.284 141 Y C 2.752 178.749 175.900 0.161 0.000 1.154 141 Y CA 2.431 60.744 58.100 0.354 0.000 1.149 141 Y CB -1.089 37.642 38.460 0.450 0.000 0.976 141 Y HN 0.269 nan 8.280 nan 0.000 0.505 142 H N 0.162 119.377 119.070 0.241 0.000 2.422 142 H HA -0.092 4.463 4.556 -0.001 0.000 0.298 142 H C 2.200 177.487 175.328 -0.068 0.000 1.098 142 H CA 1.923 58.018 56.048 0.079 0.000 1.315 142 H CB -0.046 29.792 29.762 0.127 0.000 1.382 142 H HN 0.273 nan 8.280 nan 0.000 0.523 143 R N -0.368 120.069 120.500 -0.104 0.000 2.115 143 R HA -0.055 4.284 4.340 -0.000 0.000 0.230 143 R C 2.256 178.387 176.300 -0.282 0.000 1.111 143 R CA 1.182 57.166 56.100 -0.193 0.000 0.976 143 R CB -0.093 30.095 30.300 -0.186 0.000 0.870 143 R HN 0.375 nan 8.270 nan 0.000 0.445 144 L N 0.268 121.301 121.223 -0.318 0.000 2.156 144 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 144 L C 2.288 178.953 176.870 -0.341 0.000 1.095 144 L CA 1.410 56.068 54.840 -0.304 0.000 0.770 144 L CB -0.497 41.400 42.059 -0.271 0.000 0.914 144 L HN 0.300 nan 8.230 nan 0.000 0.439 145 T N -4.434 109.847 114.554 -0.455 0.000 3.085 145 T HA -0.104 4.245 4.350 -0.000 0.000 0.263 145 T C 1.574 176.088 174.700 -0.310 0.000 1.127 145 T CA 0.437 62.305 62.100 -0.387 0.000 1.103 145 T CB -0.009 68.620 68.868 -0.398 0.000 0.921 145 T HN 0.044 nan 8.240 nan 0.000 0.510 146 Q N 0.118 119.718 119.800 -0.334 0.000 2.204 146 Q HA 0.369 4.709 4.340 -0.000 0.000 0.209 146 Q C -0.436 175.466 176.000 -0.164 0.000 0.861 146 Q CA -0.612 55.050 55.803 -0.234 0.000 0.971 146 Q CB -0.583 28.013 28.738 -0.237 0.000 1.095 146 Q HN 0.542 nan 8.270 nan 0.000 0.486 147 C N 0.982 120.182 119.300 -0.167 0.000 2.388 147 C HA 0.324 4.784 4.460 -0.000 0.000 0.362 147 C C 1.475 176.400 174.990 -0.109 0.000 1.266 147 C CA -0.703 58.238 59.018 -0.128 0.000 2.028 147 C CB 0.858 28.521 27.740 -0.129 0.000 2.440 147 C HN 0.299 nan 8.230 nan 0.000 0.547 148 K N 1.915 122.262 120.400 -0.088 0.000 2.305 148 K HA 0.017 4.337 4.320 -0.000 0.000 0.199 148 K C 1.111 177.665 176.600 -0.077 0.000 1.047 148 K CA 0.831 57.073 56.287 -0.076 0.000 0.976 148 K CB -0.043 32.419 32.500 -0.062 0.000 0.765 148 K HN 0.595 nan 8.250 nan 0.000 0.474 149 N N 0.705 119.356 118.700 -0.081 0.000 2.412 149 N HA -0.019 4.720 4.740 -0.000 0.000 0.184 149 N C -0.139 175.318 175.510 -0.089 0.000 1.101 149 N CA 0.197 53.197 53.050 -0.083 0.000 0.881 149 N CB 0.634 39.072 38.487 -0.082 0.000 0.969 149 N HN -0.128 nan 8.380 nan 0.000 0.459 150 V N 1.841 121.697 119.914 -0.097 0.000 2.370 150 V HA 0.237 4.357 4.120 -0.000 0.000 0.283 150 V C 0.724 176.750 176.094 -0.115 0.000 1.023 150 V CA -0.843 61.393 62.300 -0.106 0.000 0.857 150 V CB 1.852 33.603 31.823 -0.121 0.000 0.985 150 V HN -0.011 nan 8.190 nan 0.000 0.443 151 R N 3.950 124.380 120.500 -0.117 0.000 2.458 151 R HA 0.116 4.456 4.340 -0.000 0.000 0.303 151 R C -0.076 176.140 176.300 -0.140 0.000 1.013 151 R CA -0.254 55.775 56.100 -0.118 0.000 1.026 151 R CB 0.396 30.619 30.300 -0.129 0.000 0.948 151 R HN 0.635 nan 8.270 nan 0.000 0.417 152 Q N 3.850 123.577 119.800 -0.122 0.000 2.299 152 Q HA 0.288 4.627 4.340 -0.000 0.000 0.246 152 Q C -1.660 174.270 176.000 -0.116 0.000 0.935 152 Q CA -1.470 54.257 55.803 -0.127 0.000 0.887 152 Q CB 0.558 29.232 28.738 -0.107 0.000 1.223 152 Q HN 0.509 nan 8.270 nan 0.000 0.439 153 P HA 0.257 nan 4.420 nan 0.000 0.278 153 P C -0.653 176.537 177.300 -0.184 0.000 1.258 153 P CA -0.562 62.462 63.100 -0.128 0.000 0.811 153 P CB 0.820 32.468 31.700 -0.087 0.000 1.063 154 V N 2.877 122.685 119.914 -0.178 0.000 2.508 154 V HA 0.073 4.192 4.120 -0.000 0.000 0.281 154 V C 0.867 176.872 176.094 -0.148 0.000 1.041 154 V CA -0.271 61.911 62.300 -0.196 0.000 1.016 154 V CB -0.330 31.312 31.823 -0.302 0.000 0.984 154 V HN 0.527 nan 8.190 nan 0.000 0.478 155 N N 4.618 123.112 118.700 -0.342 0.000 2.493 155 N HA 0.575 5.315 4.740 -0.000 0.000 0.275 155 N C -0.604 174.852 175.510 -0.091 0.000 1.186 155 N CA -0.374 52.365 53.050 -0.518 0.000 0.978 155 N CB 2.079 39.596 38.487 -1.616 0.000 1.184 155 N HN 0.476 nan 8.380 nan 0.000 0.487 156 I N 0.688 121.326 120.570 0.114 0.000 2.436 156 I HA 0.336 4.505 4.170 -0.000 0.000 0.289 156 I C -0.332 176.176 176.117 0.651 0.000 1.010 156 I CA -0.838 60.681 61.300 0.364 0.000 1.098 156 I CB 2.061 40.172 38.000 0.184 0.000 1.266 156 I HN 0.021 nan 8.210 nan 0.000 0.434 157 V N 5.009 125.276 119.914 0.589 0.000 2.914 157 V HA 0.816 4.936 4.120 -0.000 0.000 0.314 157 V C -0.697 175.567 176.094 0.282 0.000 1.084 157 V CA 0.016 62.571 62.300 0.426 0.000 0.963 157 V CB 2.393 34.341 31.823 0.210 0.000 1.025 157 V HN 0.839 nan 8.190 nan 0.000 0.432 158 S N 2.636 118.382 115.700 0.077 0.000 2.615 158 S HA 0.682 5.151 4.470 -0.000 0.000 0.269 158 S C -2.059 172.441 174.600 -0.166 0.000 1.161 158 S CA -0.458 57.720 58.200 -0.037 0.000 0.817 158 S CB 1.655 64.842 63.200 -0.021 0.000 1.131 158 S HN 1.099 nan 8.310 nan 0.000 0.467 159 H N 0.248 119.135 119.070 -0.305 0.000 2.894 159 H HA 0.582 5.138 4.556 -0.001 0.000 0.367 159 H C -1.475 173.689 175.328 -0.274 0.000 1.144 159 H CA -0.588 55.268 56.048 -0.321 0.000 1.180 159 H CB 0.820 30.488 29.762 -0.156 0.000 1.758 159 H HN 0.505 nan 8.280 nan 0.000 0.541 160 F N 2.239 121.905 119.950 -0.474 0.000 2.399 160 F HA 0.372 4.898 4.527 -0.001 0.000 0.342 160 F C 1.277 176.818 175.800 -0.432 0.000 1.106 160 F CA 0.109 57.861 58.000 -0.413 0.000 1.196 160 F CB 1.385 40.161 39.000 -0.372 0.000 1.163 160 F HN 0.729 nan 8.300 nan 0.000 0.547 161 A N 2.917 125.709 122.820 -0.046 0.000 2.115 161 A HA 0.222 4.542 4.320 -0.000 0.000 0.211 161 A C 1.019 178.561 177.584 -0.069 0.000 1.169 161 A CA 0.168 52.156 52.037 -0.083 0.000 0.787 161 A CB 0.142 19.103 19.000 -0.065 0.000 0.858 161 A HN 0.809 nan 8.150 nan 0.000 0.474 162 R N -1.157 119.298 120.500 -0.075 0.000 2.579 162 R HA 0.329 4.668 4.340 -0.000 0.000 0.386 162 R C 0.781 177.042 176.300 -0.064 0.000 1.065 162 R CA 0.468 56.534 56.100 -0.057 0.000 1.143 162 R CB 0.412 30.684 30.300 -0.046 0.000 1.357 162 R HN 0.257 nan 8.270 nan 0.000 0.644 163 A N 1.281 124.052 122.820 -0.081 0.000 2.121 163 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 163 A C 1.473 179.209 177.584 0.253 0.000 1.154 163 A CA 1.432 53.464 52.037 -0.009 0.000 0.679 163 A CB -0.109 18.862 19.000 -0.047 0.000 0.795 163 A HN 0.438 nan 8.150 nan 0.000 0.458 164 D N -0.154 120.325 120.400 0.131 0.000 2.328 164 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 164 D C -0.020 176.336 176.300 0.093 0.000 1.066 164 D CA 0.264 54.335 54.000 0.118 0.000 0.861 164 D CB -0.249 40.610 40.800 0.098 0.000 0.912 164 D HN 0.539 nan 8.370 nan 0.000 0.521 165 E N 1.382 121.644 120.200 0.104 0.000 3.303 165 E HA 0.134 4.484 4.350 -0.000 0.000 0.215 165 E C -1.812 174.864 176.600 0.126 0.000 1.181 165 E CA -1.598 54.849 56.400 0.079 0.000 0.998 165 E CB 1.463 31.191 29.700 0.048 0.000 1.312 165 E HN 0.070 nan 8.360 nan 0.000 0.412 166 P HA -0.206 nan 4.420 nan 0.000 0.222 166 P C 0.836 178.188 177.300 0.086 0.000 1.142 166 P CA 1.050 64.207 63.100 0.093 0.000 0.788 166 P CB 0.344 31.953 31.700 -0.151 0.000 0.767 167 K N -0.786 119.646 120.400 0.055 0.000 2.426 167 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 167 K C 1.026 177.654 176.600 0.047 0.000 1.028 167 K CA 0.182 56.491 56.287 0.037 0.000 1.047 167 K CB -0.047 32.464 32.500 0.017 0.000 0.821 167 K HN 0.358 nan 8.250 nan 0.000 0.513 168 C N -3.046 116.290 119.300 0.061 0.000 2.505 168 C HA 0.663 5.123 4.460 -0.000 0.000 0.358 168 C C 1.353 176.370 174.990 0.045 0.000 1.226 168 C CA -1.083 57.962 59.018 0.044 0.000 1.900 168 C CB 0.787 28.541 27.740 0.023 0.000 2.306 168 C HN 0.278 nan 8.230 nan 0.000 0.512 169 G N -0.134 108.676 108.800 0.016 0.000 3.424 169 G HA2 0.421 4.381 3.960 -0.000 0.000 0.263 169 G HA3 0.421 4.381 3.960 -0.000 0.000 0.263 169 G C 1.018 175.882 174.900 -0.060 0.000 1.310 169 G CA 0.581 45.680 45.100 -0.003 0.000 1.089 169 G HN 1.336 nan 8.290 nan 0.000 0.534 170 A N -0.249 122.509 122.820 -0.103 0.000 1.968 170 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 170 A C 2.307 179.741 177.584 -0.251 0.000 1.169 170 A CA 2.084 54.035 52.037 -0.144 0.000 0.638 170 A CB -0.007 18.909 19.000 -0.140 0.000 0.812 170 A HN 0.305 nan 8.150 nan 0.000 0.446 171 T N -0.898 113.367 114.554 -0.482 0.000 3.111 171 T HA 0.049 4.398 4.350 -0.000 0.000 0.236 171 T C 1.524 175.977 174.700 -0.412 0.000 0.984 171 T CA 0.757 62.403 62.100 -0.756 0.000 1.195 171 T CB -0.277 67.448 68.868 -1.905 0.000 0.929 171 T HN 0.463 nan 8.240 nan 0.000 0.431 172 E N 1.439 121.415 120.200 -0.374 0.000 2.370 172 E HA -0.187 4.163 4.350 -0.000 0.000 0.205 172 E C 1.862 178.439 176.600 -0.038 0.000 1.037 172 E CA 1.106 57.442 56.400 -0.106 0.000 0.845 172 E CB -0.083 29.620 29.700 0.004 0.000 0.753 172 E HN 0.347 nan 8.360 nan 0.000 0.507 173 K N -0.646 119.717 120.400 -0.061 0.000 2.350 173 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 173 K C 1.809 178.422 176.600 0.021 0.000 1.084 173 K CA 0.168 56.450 56.287 -0.009 0.000 0.967 173 K CB 0.405 32.894 32.500 -0.019 0.000 0.950 173 K HN 0.074 nan 8.250 nan 0.000 0.512 174 Q N 0.248 120.062 119.800 0.024 0.000 2.204 174 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 174 Q C 1.725 177.839 176.000 0.190 0.000 0.946 174 Q CA 0.556 56.420 55.803 0.101 0.000 0.859 174 Q CB 0.215 29.057 28.738 0.173 0.000 0.946 174 Q HN 0.085 nan 8.270 nan 0.000 0.474 175 L N 0.544 121.879 121.223 0.187 0.000 2.217 175 L HA 0.051 4.390 4.340 -0.000 0.000 0.211 175 L C 1.910 178.930 176.870 0.249 0.000 1.107 175 L CA 1.344 56.346 54.840 0.270 0.000 0.783 175 L CB -0.637 41.541 42.059 0.198 0.000 0.919 175 L HN 0.083 nan 8.230 nan 0.000 0.442 176 A N -1.689 121.224 122.820 0.155 0.000 2.208 176 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 176 A C 2.171 179.829 177.584 0.123 0.000 1.161 176 A CA 0.766 52.879 52.037 0.126 0.000 0.782 176 A CB -0.334 18.715 19.000 0.082 0.000 0.816 176 A HN 0.413 nan 8.150 nan 0.000 0.477 177 I N -2.797 117.861 120.570 0.146 0.000 3.616 177 I HA 0.056 4.226 4.170 -0.000 0.000 0.296 177 I C 1.950 178.168 176.117 0.169 0.000 1.226 177 I CA 0.346 61.720 61.300 0.124 0.000 1.394 177 I CB 0.065 38.119 38.000 0.089 0.000 1.171 177 I HN 0.401 nan 8.210 nan 0.000 0.442 178 F N 2.194 122.181 119.950 0.061 0.000 2.128 178 F HA -0.145 4.382 4.527 -0.000 0.000 0.295 178 F C 2.304 178.138 175.800 0.057 0.000 1.100 178 F CA 1.627 59.660 58.000 0.055 0.000 1.260 178 F CB -0.289 38.731 39.000 0.033 0.000 1.009 178 F HN 0.032 nan 8.300 nan 0.000 0.476 179 N N -0.185 118.630 118.700 0.192 0.000 2.120 179 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 179 N C 1.792 177.297 175.510 -0.008 0.000 1.024 179 N CA 2.053 55.150 53.050 0.078 0.000 0.852 179 N CB -0.847 37.753 38.487 0.190 0.000 1.003 179 N HN 0.297 nan 8.380 nan 0.000 0.424 180 T N 0.804 115.381 114.554 0.039 0.000 2.746 180 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 180 T C 1.667 176.362 174.700 -0.008 0.000 1.039 180 T CA 0.796 62.909 62.100 0.022 0.000 1.142 180 T CB -0.399 68.501 68.868 0.054 0.000 0.866 180 T HN 0.273 nan 8.240 nan 0.000 0.444 181 F N 0.822 120.671 119.950 -0.169 0.000 2.259 181 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 181 F C 2.079 177.684 175.800 -0.326 0.000 1.088 181 F CA 0.608 58.471 58.000 -0.229 0.000 1.358 181 F CB -0.194 38.668 39.000 -0.229 0.000 1.040 181 F HN 0.129 nan 8.300 nan 0.000 0.505 182 C N 1.033 120.055 119.300 -0.463 0.000 2.481 182 C HA 0.007 4.467 4.460 -0.000 0.000 0.275 182 C C 0.780 175.524 174.990 -0.409 0.000 1.419 182 C CA -0.250 58.424 59.018 -0.573 0.000 1.773 182 C CB -1.667 25.727 27.740 -0.578 0.000 1.862 182 C HN 0.313 nan 8.230 nan 0.000 0.530 183 E N 0.595 120.621 120.200 -0.289 0.000 2.558 183 E HA 0.275 4.625 4.350 -0.000 0.000 0.255 183 E C 1.298 177.766 176.600 -0.221 0.000 0.968 183 E CA 0.859 57.145 56.400 -0.190 0.000 0.939 183 E CB 0.004 29.629 29.700 -0.124 0.000 0.921 183 E HN 0.566 nan 8.360 nan 0.000 0.477 184 G N 3.224 111.929 108.800 -0.159 0.000 2.189 184 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.267 184 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.267 184 G C 0.021 174.820 174.900 -0.169 0.000 0.975 184 G CA 0.409 45.425 45.100 -0.140 0.000 0.644 184 G HN 0.437 nan 8.290 nan 0.000 0.537 185 K N 1.196 121.452 120.400 -0.240 0.000 2.138 185 K HA 0.535 4.854 4.320 -0.000 0.000 0.263 185 K C -1.648 174.871 176.600 -0.134 0.000 0.965 185 K CA -1.501 54.644 56.287 -0.236 0.000 0.868 185 K CB 2.127 34.344 32.500 -0.472 0.000 1.083 185 K HN 0.163 nan 8.250 nan 0.000 0.443 186 P HA 0.281 nan 4.420 nan 0.000 0.312 186 P C -0.216 177.057 177.300 -0.045 0.000 1.308 186 P CA -0.217 62.859 63.100 -0.039 0.000 0.743 186 P CB 0.315 32.002 31.700 -0.022 0.000 1.364 187 G N -0.661 108.110 108.800 -0.049 0.000 2.767 187 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 187 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 187 G C -0.506 174.347 174.900 -0.078 0.000 1.213 187 G CA -0.762 44.279 45.100 -0.100 0.000 0.803 187 G HN 0.619 nan 8.290 nan 0.000 0.603 188 Q N 0.775 120.497 119.800 -0.129 0.000 2.432 188 Q HA 0.326 4.665 4.340 -0.000 0.000 0.264 188 Q C 0.943 177.025 176.000 0.137 0.000 1.035 188 Q CA 0.483 56.319 55.803 0.056 0.000 0.908 188 Q CB 0.688 29.469 28.738 0.072 0.000 1.280 188 Q HN 0.639 nan 8.270 nan 0.000 0.455 189 R N 0.312 121.047 120.500 0.393 0.000 2.599 189 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 189 R C -0.734 175.958 176.300 0.654 0.000 0.963 189 R CA -0.497 55.877 56.100 0.457 0.000 0.883 189 R CB 1.996 32.367 30.300 0.119 0.000 1.171 189 R HN 0.525 nan 8.270 nan 0.000 0.450 190 S N 2.606 118.688 115.700 0.638 0.000 2.603 190 S HA 0.422 4.891 4.470 -0.000 0.000 0.274 190 S C -0.551 174.043 174.600 -0.009 0.000 1.168 190 S CA -0.585 57.816 58.200 0.334 0.000 0.963 190 S CB 1.137 64.415 63.200 0.130 0.000 1.078 190 S HN 0.785 nan 8.310 nan 0.000 0.477 191 I N 3.310 123.772 120.570 -0.180 0.000 4.983 191 I HA 0.496 4.666 4.170 -0.000 0.000 0.346 191 I C 0.328 176.148 176.117 -0.494 0.000 1.261 191 I CA -0.030 60.933 61.300 -0.561 0.000 1.406 191 I CB 0.378 37.668 38.000 -1.182 0.000 1.529 191 I HN 0.683 nan 8.210 nan 0.000 0.524 192 A N 1.700 124.433 122.820 -0.145 0.000 2.301 192 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 192 A C 0.137 177.775 177.584 0.090 0.000 1.185 192 A CA 0.336 52.395 52.037 0.038 0.000 0.830 192 A CB 0.602 19.730 19.000 0.213 0.000 1.112 192 A HN 0.390 nan 8.150 nan 0.000 0.508 193 A N 1.563 124.482 122.820 0.165 0.000 3.200 193 A HA 0.683 5.003 4.320 -0.000 0.000 0.208 193 A C 1.557 179.228 177.584 0.145 0.000 1.360 193 A CA 0.481 52.624 52.037 0.178 0.000 0.892 193 A CB -0.457 18.749 19.000 0.342 0.000 1.600 193 A HN 0.817 nan 8.150 nan 0.000 0.501 194 S N -0.331 115.450 115.700 0.135 0.000 2.368 194 S HA -0.159 4.310 4.470 -0.000 0.000 0.226 194 S C 1.986 176.622 174.600 0.061 0.000 1.044 194 S CA 2.116 60.353 58.200 0.062 0.000 1.062 194 S CB -0.806 62.435 63.200 0.069 0.000 0.931 194 S HN 1.020 nan 8.310 nan 0.000 0.440 195 G N 0.947 109.833 108.800 0.143 0.000 2.433 195 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.216 195 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.216 195 G C 1.481 176.552 174.900 0.284 0.000 1.186 195 G CA 0.988 46.188 45.100 0.167 0.000 0.779 195 G HN 0.583 nan 8.290 nan 0.000 0.543 196 G N 0.891 109.925 108.800 0.389 0.000 2.442 196 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 196 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 196 G C 1.775 176.932 174.900 0.429 0.000 1.141 196 G CA 0.835 46.258 45.100 0.539 0.000 0.763 196 G HN 0.457 nan 8.290 nan 0.000 0.554 197 I N 0.146 120.869 120.570 0.256 0.000 2.179 197 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 197 I C 2.646 178.870 176.117 0.179 0.000 1.088 197 I CA 0.888 62.285 61.300 0.162 0.000 1.357 197 I CB -0.182 37.787 38.000 -0.052 0.000 1.051 197 I HN 0.137 nan 8.210 nan 0.000 0.409 198 L N -0.249 120.967 121.223 -0.011 0.000 2.131 198 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 198 L C 2.135 178.948 176.870 -0.096 0.000 1.087 198 L CA 0.941 55.681 54.840 -0.167 0.000 0.767 198 L CB -0.227 41.472 42.059 -0.601 0.000 0.917 198 L HN 0.232 nan 8.230 nan 0.000 0.441 199 L N -2.597 118.565 121.223 -0.101 0.000 2.609 199 L HA 0.081 4.420 4.340 -0.000 0.000 0.230 199 L C -0.182 176.319 176.870 -0.615 0.000 1.087 199 L CA -0.010 54.613 54.840 -0.361 0.000 0.874 199 L CB 0.193 41.956 42.059 -0.494 0.000 1.114 199 L HN 0.243 nan 8.230 nan 0.000 0.488 200 W N 1.032 122.297 121.300 -0.058 0.000 2.433 200 W HA 0.363 5.022 4.660 -0.001 0.000 0.288 200 W C -1.874 174.501 176.519 -0.239 0.000 0.986 200 W CA -1.573 55.701 57.345 -0.118 0.000 1.680 200 W CB 0.265 29.656 29.460 -0.116 0.000 1.615 200 W HN -0.229 nan 8.180 nan 0.000 0.416 201 P HA -0.169 nan 4.420 nan 0.000 0.230 201 P C 0.618 177.463 177.300 -0.759 0.000 1.158 201 P CA 1.379 63.955 63.100 -0.873 0.000 0.769 201 P CB 0.470 31.931 31.700 -0.397 0.000 0.807 202 Q N -0.173 119.434 119.800 -0.323 0.000 2.425 202 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 202 Q C 1.731 177.473 176.000 -0.429 0.000 0.933 202 Q CA 0.821 56.465 55.803 -0.264 0.000 0.939 202 Q CB -0.335 28.358 28.738 -0.074 0.000 1.044 202 Q HN 0.279 nan 8.270 nan 0.000 0.513 203 S N -1.448 114.081 115.700 -0.285 0.000 2.577 203 S HA 0.120 4.590 4.470 -0.000 0.000 0.219 203 S C 1.017 175.482 174.600 -0.226 0.000 0.962 203 S CA -0.322 57.715 58.200 -0.271 0.000 0.921 203 S CB -0.297 63.077 63.200 0.290 0.000 0.789 203 S HN 0.415 nan 8.310 nan 0.000 0.497 204 H N 0.945 119.822 119.070 -0.321 0.000 2.326 204 H HA 0.054 4.609 4.556 -0.001 0.000 0.301 204 H C 0.467 175.816 175.328 0.035 0.000 1.081 204 H CA 0.894 56.883 56.048 -0.099 0.000 1.334 204 H CB -0.176 29.541 29.762 -0.074 0.000 1.385 204 H HN 0.338 nan 8.280 nan 0.000 0.504 205 F N 0.053 120.163 119.950 0.266 0.000 1.897 205 F HA -0.456 4.071 4.527 -0.001 0.000 0.219 205 F C 1.736 177.662 175.800 0.209 0.000 0.336 205 F CA 1.081 59.224 58.000 0.239 0.000 0.735 205 F CB -0.719 38.460 39.000 0.299 0.000 2.719 205 F HN 0.212 nan 8.300 nan 0.000 0.502 206 D N -1.753 118.966 120.400 0.533 0.000 2.162 206 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 206 D C -0.124 176.289 176.300 0.187 0.000 0.964 206 D CA 1.608 55.826 54.000 0.363 0.000 0.847 206 D CB 0.004 41.128 40.800 0.541 0.000 0.988 206 D HN 0.206 nan 8.370 nan 0.000 0.480 207 W N 0.894 122.355 121.300 0.267 0.000 2.883 207 W HA 0.399 5.058 4.660 -0.001 0.000 0.335 207 W C -0.491 176.070 176.519 0.071 0.000 1.083 207 W CA -0.942 56.491 57.345 0.147 0.000 1.233 207 W CB 1.332 30.882 29.460 0.151 0.000 1.412 207 W HN -0.345 nan 8.180 nan 0.000 0.490 208 V N 0.545 120.565 119.914 0.178 0.000 2.769 208 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 208 V C -0.270 175.856 176.094 0.053 0.000 1.058 208 V CA -1.670 60.672 62.300 0.071 0.000 0.952 208 V CB 1.982 33.765 31.823 -0.066 0.000 1.019 208 V HN 0.596 nan 8.190 nan 0.000 0.445 209 R N 3.000 123.513 120.500 0.021 0.000 2.505 209 R HA 0.398 4.737 4.340 -0.000 0.000 0.284 209 R C -2.788 173.509 176.300 -0.006 0.000 1.324 209 R CA -1.551 54.547 56.100 -0.003 0.000 1.432 209 R CB 1.174 31.451 30.300 -0.037 0.000 1.107 209 R HN 0.613 nan 8.270 nan 0.000 0.587 210 P HA 0.067 nan 4.420 nan 0.000 0.276 210 P C -0.231 177.000 177.300 -0.115 0.000 1.243 210 P CA 0.217 63.267 63.100 -0.084 0.000 0.768 210 P CB 1.965 33.581 31.700 -0.141 0.000 0.856 211 G N 2.760 111.502 108.800 -0.097 0.000 2.560 211 G HA2 0.042 4.002 3.960 -0.000 0.000 0.212 211 G HA3 0.042 4.002 3.960 -0.000 0.000 0.212 211 G C 1.161 175.845 174.900 -0.359 0.000 2.038 211 G CA -0.217 44.758 45.100 -0.210 0.000 0.728 211 G HN 0.441 nan 8.290 nan 0.000 0.784 212 I N 0.775 121.222 120.570 -0.206 0.000 2.151 212 I HA -0.135 4.034 4.170 -0.000 0.000 0.243 212 I C 2.455 178.519 176.117 -0.089 0.000 1.080 212 I CA 1.190 62.407 61.300 -0.137 0.000 1.339 212 I CB 0.069 37.871 38.000 -0.330 0.000 1.039 212 I HN 0.259 nan 8.210 nan 0.000 0.409 213 I N 0.455 120.954 120.570 -0.119 0.000 2.756 213 I HA -0.260 3.910 4.170 -0.000 0.000 0.262 213 I C 2.182 178.192 176.117 -0.178 0.000 1.225 213 I CA 0.930 62.163 61.300 -0.112 0.000 1.472 213 I CB -0.047 37.881 38.000 -0.121 0.000 1.094 213 I HN 0.372 nan 8.210 nan 0.000 0.454 214 L N 0.139 121.159 121.223 -0.338 0.000 2.191 214 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 214 L C 1.359 177.849 176.870 -0.633 0.000 1.103 214 L CA 1.667 56.193 54.840 -0.523 0.000 0.769 214 L CB -0.384 41.220 42.059 -0.759 0.000 0.908 214 L HN 0.298 nan 8.230 nan 0.000 0.438 215 Y N -0.546 119.618 120.300 -0.226 0.000 2.493 215 Y HA 0.288 4.837 4.550 -0.000 0.000 0.275 215 Y C 1.552 177.416 175.900 -0.061 0.000 1.183 215 Y CA 0.331 58.296 58.100 -0.226 0.000 1.258 215 Y CB -0.032 38.180 38.460 -0.413 0.000 1.108 215 Y HN 0.282 nan 8.280 nan 0.000 0.521 216 G N 0.636 109.449 108.800 0.021 0.000 2.198 216 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 216 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 216 G C -0.478 174.468 174.900 0.078 0.000 1.042 216 G CA 0.279 45.419 45.100 0.066 0.000 0.791 216 G HN 0.201 nan 8.290 nan 0.000 0.502 217 V N -0.595 119.352 119.914 0.055 0.000 2.962 217 V HA 0.931 5.051 4.120 -0.000 0.000 0.313 217 V C 0.210 176.305 176.094 0.002 0.000 1.099 217 V CA 0.051 62.368 62.300 0.028 0.000 0.971 217 V CB 2.174 33.998 31.823 0.001 0.000 1.028 217 V HN 1.109 nan 8.190 nan 0.000 0.430 218 S N 1.943 117.654 115.700 0.019 0.000 2.651 218 S HA 0.958 5.427 4.470 -0.000 0.000 0.279 218 S C -0.685 173.968 174.600 0.088 0.000 1.148 218 S CA 0.203 58.442 58.200 0.065 0.000 0.837 218 S CB 2.051 65.367 63.200 0.194 0.000 1.138 218 S HN 1.496 nan 8.310 nan 0.000 0.478 225 T N -1.807 112.758 114.554 0.020 0.000 2.807 225 T HA 0.764 5.114 4.350 -0.000 0.000 0.277 225 T C 1.423 176.189 174.700 0.109 0.000 1.006 225 T CA -0.310 61.820 62.100 0.051 0.000 1.006 225 T CB 0.800 69.681 68.868 0.022 0.000 1.274 225 T HN 1.434 nan 8.240 nan 0.000 0.569 226 G N -0.286 108.581 108.800 0.112 0.000 2.448 226 G HA2 0.099 4.058 3.960 -0.000 0.000 0.219 226 G HA3 0.099 4.058 3.960 -0.000 0.000 0.219 226 G C 1.578 176.566 174.900 0.147 0.000 1.127 226 G CA 0.660 45.856 45.100 0.161 0.000 0.766 226 G HN 1.095 nan 8.290 nan 0.000 0.552 227 A N 0.735 123.595 122.820 0.067 0.000 2.121 227 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 227 A C 1.898 179.460 177.584 -0.037 0.000 1.154 227 A CA 1.610 53.663 52.037 0.027 0.000 0.679 227 A CB -0.174 18.829 19.000 0.004 0.000 0.795 227 A HN 0.230 nan 8.150 nan 0.000 0.458 228 D N -1.423 118.901 120.400 -0.126 0.000 2.312 228 D HA -0.008 4.631 4.640 -0.000 0.000 0.211 228 D C 0.847 176.811 176.300 -0.560 0.000 0.964 228 D CA 0.994 54.765 54.000 -0.382 0.000 0.877 228 D CB -0.109 40.342 40.800 -0.582 0.000 0.924 228 D HN 0.613 nan 8.370 nan 0.000 0.515 229 F N -1.764 118.192 119.950 0.011 0.000 2.778 229 F HA 0.301 4.828 4.527 -0.001 0.000 0.314 229 F C 1.889 177.702 175.800 0.022 0.000 1.073 229 F CA 0.216 58.221 58.000 0.009 0.000 1.218 229 F CB 1.425 40.428 39.000 0.005 0.000 1.037 229 F HN 0.019 nan 8.300 nan 0.000 0.594 230 G N -0.523 108.390 108.800 0.187 0.000 2.624 230 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.190 230 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.190 230 G C -0.044 175.001 174.900 0.241 0.000 1.008 230 G CA -0.350 44.851 45.100 0.170 0.000 0.731 230 G HN 0.161 nan 8.290 nan 0.000 0.478 231 C N 2.358 121.783 119.300 0.208 0.000 2.662 231 C HA 0.575 5.034 4.460 -0.000 0.000 0.420 231 C C 0.687 175.761 174.990 0.140 0.000 1.314 231 C CA -0.319 58.820 59.018 0.202 0.000 1.963 231 C CB 0.092 27.901 27.740 0.114 0.000 2.686 231 C HN 0.553 nan 8.230 nan 0.000 0.609 232 Q N 3.867 123.743 119.800 0.128 0.000 2.257 232 Q HA 0.341 4.681 4.340 -0.000 0.000 0.255 232 Q C -2.268 173.775 176.000 0.072 0.000 0.920 232 Q CA -1.570 54.257 55.803 0.041 0.000 0.927 232 Q CB 1.234 29.933 28.738 -0.065 0.000 1.229 232 Q HN 0.539 nan 8.270 nan 0.000 0.433 233 P HA -0.073 nan 4.420 nan 0.000 0.267 233 P C -0.011 177.378 177.300 0.147 0.000 1.205 233 P CA 0.242 63.416 63.100 0.123 0.000 0.765 233 P CB 1.077 32.848 31.700 0.118 0.000 0.828 234 V N 3.639 123.682 119.914 0.216 0.000 2.685 234 V HA 0.041 4.160 4.120 -0.000 0.000 0.244 234 V C 1.495 177.765 176.094 0.293 0.000 1.054 234 V CA 1.196 63.647 62.300 0.251 0.000 1.076 234 V CB -0.374 31.618 31.823 0.282 0.000 0.725 234 V HN 0.555 nan 8.190 nan 0.000 0.467 235 M N 0.391 120.207 119.600 0.360 0.000 2.318 235 M HA 0.418 4.898 4.480 -0.000 0.000 0.347 235 M C -0.871 175.562 176.300 0.221 0.000 1.175 235 M CA 0.270 55.711 55.300 0.235 0.000 1.075 235 M CB 1.500 34.176 32.600 0.126 0.000 1.614 235 M HN 0.140 nan 8.290 nan 0.000 0.456 236 S N 4.815 120.560 115.700 0.075 0.000 2.707 236 S HA 0.455 4.924 4.470 -0.000 0.000 0.303 236 S C -1.202 173.275 174.600 -0.205 0.000 1.132 236 S CA -0.685 57.515 58.200 -0.001 0.000 1.046 236 S CB 1.368 64.562 63.200 -0.010 0.000 1.004 236 S HN 0.697 nan 8.310 nan 0.000 0.483 237 L N 5.481 126.389 121.223 -0.527 0.000 2.261 237 L HA 0.604 4.943 4.340 -0.000 0.000 0.289 237 L C 0.306 176.912 176.870 -0.440 0.000 1.059 237 L CA 0.450 54.883 54.840 -0.678 0.000 0.816 237 L CB 0.202 41.391 42.059 -1.451 0.000 1.191 237 L HN 0.743 nan 8.230 nan 0.000 0.431 238 T N 1.226 115.608 114.554 -0.286 0.000 2.926 238 T HA 0.892 5.242 4.350 -0.000 0.000 0.289 238 T C -0.218 174.373 174.700 -0.180 0.000 1.054 238 T CA -0.336 61.642 62.100 -0.204 0.000 1.015 238 T CB 1.877 70.659 68.868 -0.142 0.000 1.167 238 T HN 0.628 nan 8.240 nan 0.000 0.526 239 S N -0.514 115.096 115.700 -0.150 0.000 2.862 239 S HA 0.762 5.232 4.470 -0.000 0.000 0.300 239 S C -1.609 172.926 174.600 -0.109 0.000 1.240 239 S CA -0.617 57.504 58.200 -0.132 0.000 1.025 239 S CB 0.868 63.975 63.200 -0.155 0.000 1.340 239 S HN 1.066 nan 8.310 nan 0.000 0.544 240 S N 0.139 115.777 115.700 -0.102 0.000 2.607 240 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 240 S C -1.526 173.021 174.600 -0.088 0.000 1.148 240 S CA -0.699 57.450 58.200 -0.085 0.000 0.833 240 S CB 1.177 64.335 63.200 -0.069 0.000 1.130 240 S HN 0.617 nan 8.310 nan 0.000 0.470 241 L N 2.263 123.440 121.223 -0.077 0.000 2.371 241 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 241 L C 0.851 177.682 176.870 -0.066 0.000 1.124 241 L CA -0.184 54.609 54.840 -0.077 0.000 0.816 241 L CB 0.496 42.514 42.059 -0.068 0.000 1.129 241 L HN 0.764 nan 8.230 nan 0.000 0.448 242 I N -0.354 120.176 120.570 -0.068 0.000 4.082 242 I HA 0.611 4.781 4.170 -0.000 0.000 0.337 242 I C 0.278 176.365 176.117 -0.050 0.000 1.352 242 I CA -0.177 61.088 61.300 -0.057 0.000 1.097 242 I CB 0.578 38.543 38.000 -0.060 0.000 1.048 242 I HN 0.498 nan 8.210 nan 0.000 0.393 243 A N 0.488 123.277 122.820 -0.053 0.000 2.590 243 A HA 0.688 5.008 4.320 -0.000 0.000 0.296 243 A C -1.534 176.023 177.584 -0.046 0.000 1.050 243 A CA -0.412 51.598 52.037 -0.044 0.000 0.697 243 A CB 1.518 20.492 19.000 -0.044 0.000 1.277 243 A HN -0.046 nan 8.150 nan 0.000 0.411 244 V N 2.848 122.742 119.914 -0.033 0.000 2.447 244 V HA 0.561 4.681 4.120 -0.000 0.000 0.292 244 V C -0.142 175.944 176.094 -0.014 0.000 1.021 244 V CA -0.332 61.950 62.300 -0.029 0.000 0.850 244 V CB 1.521 33.329 31.823 -0.025 0.000 1.005 244 V HN 0.931 nan 8.190 nan 0.000 0.426 245 R N 2.678 123.174 120.500 -0.007 0.000 2.854 245 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 245 R C -0.817 175.511 176.300 0.046 0.000 0.996 245 R CA -1.024 55.086 56.100 0.016 0.000 0.961 245 R CB 2.001 32.312 30.300 0.018 0.000 1.182 245 R HN 0.499 nan 8.270 nan 0.000 0.479 246 E N 1.329 121.565 120.200 0.060 0.000 2.373 246 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 246 E C -0.770 175.927 176.600 0.160 0.000 1.073 246 E CA 0.032 56.482 56.400 0.084 0.000 0.894 246 E CB 1.014 30.744 29.700 0.051 0.000 1.008 246 E HN 0.414 nan 8.360 nan 0.000 0.420 247 H N 0.074 119.166 119.070 0.038 0.000 3.012 247 H HA 0.409 4.964 4.556 -0.000 0.000 0.367 247 H C -1.091 174.263 175.328 0.044 0.000 1.211 247 H CA -0.585 55.495 56.048 0.053 0.000 1.139 247 H CB 1.266 31.087 29.762 0.099 0.000 1.838 247 H HN 0.207 nan 8.280 nan 0.000 0.550 248 K N 1.735 121.901 120.400 -0.390 0.000 2.340 248 K HA 0.706 5.026 4.320 -0.000 0.000 0.244 248 K C -0.776 175.671 176.600 -0.255 0.000 0.973 248 K CA -1.078 55.074 56.287 -0.226 0.000 0.828 248 K CB 2.315 34.722 32.500 -0.155 0.000 1.226 248 K HN 0.699 nan 8.250 nan 0.000 0.437 249 A N 0.461 123.207 122.820 -0.123 0.000 2.587 249 A HA 0.324 4.643 4.320 -0.000 0.000 0.233 249 A C 1.223 178.720 177.584 -0.144 0.000 1.049 249 A CA 1.412 53.383 52.037 -0.110 0.000 0.754 249 A CB -0.889 18.071 19.000 -0.067 0.000 0.977 249 A HN 0.981 nan 8.150 nan 0.000 0.509 250 G N 1.258 109.963 108.800 -0.157 0.000 2.234 250 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 250 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 250 G C 0.073 174.881 174.900 -0.154 0.000 0.987 250 G CA 0.629 45.641 45.100 -0.146 0.000 0.625 250 G HN 0.924 nan 8.290 nan 0.000 0.532 251 E N 2.286 122.364 120.200 -0.203 0.000 2.259 251 E HA 0.413 4.762 4.350 -0.000 0.000 0.281 251 E C -2.099 174.516 176.600 0.026 0.000 1.027 251 E CA -1.693 54.608 56.400 -0.164 0.000 0.838 251 E CB 1.766 31.219 29.700 -0.412 0.000 1.066 251 E HN 0.293 nan 8.360 nan 0.000 0.401 252 P HA 0.182 nan 4.420 nan 0.000 0.278 252 P C -0.728 176.735 177.300 0.271 0.000 1.266 252 P CA -0.394 62.783 63.100 0.128 0.000 0.807 252 P CB 1.149 32.892 31.700 0.071 0.000 1.094 253 V N -0.350 119.736 119.914 0.286 0.000 2.760 253 V HA 0.657 4.776 4.120 -0.000 0.000 0.309 253 V C 0.496 176.661 176.094 0.118 0.000 1.077 253 V CA 0.251 62.674 62.300 0.205 0.000 0.910 253 V CB 0.922 32.879 31.823 0.223 0.000 1.008 253 V HN 1.140 nan 8.190 nan 0.000 0.424 254 G N 3.020 111.820 108.800 -0.000 0.000 2.796 254 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 254 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 254 G C -0.771 174.112 174.900 -0.029 0.000 1.381 254 G CA -0.478 44.568 45.100 -0.089 0.000 0.867 254 G HN 0.759 nan 8.290 nan 0.000 0.552 255 Y N 0.857 121.200 120.300 0.072 0.000 2.597 255 Y HA 0.315 4.864 4.550 -0.001 0.000 0.336 255 Y C 1.969 177.912 175.900 0.071 0.000 1.216 255 Y CA 1.597 59.738 58.100 0.068 0.000 1.463 255 Y CB 0.637 39.139 38.460 0.071 0.000 1.303 255 Y HN 2.112 nan 8.280 nan 0.000 0.576 256 G N 1.224 110.166 108.800 0.236 0.000 2.189 256 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.267 256 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.267 256 G C 1.061 176.034 174.900 0.121 0.000 0.975 256 G CA 0.512 45.702 45.100 0.149 0.000 0.644 256 G HN 1.842 nan 8.290 nan 0.000 0.537 257 G N -1.147 107.728 108.800 0.124 0.000 2.321 257 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.287 257 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.287 257 G C 1.207 176.176 174.900 0.116 0.000 1.018 257 G CA 1.568 46.731 45.100 0.106 0.000 0.855 257 G HN 1.446 nan 8.290 nan 0.000 0.507 258 T N -1.730 112.914 114.554 0.149 0.000 2.721 258 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 258 T C 0.825 175.660 174.700 0.226 0.000 1.038 258 T CA 1.853 64.053 62.100 0.167 0.000 1.145 258 T CB 0.037 69.010 68.868 0.175 0.000 0.858 258 T HN 0.645 nan 8.240 nan 0.000 0.459 259 W N 0.831 122.154 121.300 0.040 0.000 2.785 259 W HA 0.550 5.210 4.660 -0.000 0.000 0.333 259 W C -1.937 174.613 176.519 0.052 0.000 1.062 259 W CA -1.013 56.355 57.345 0.037 0.000 1.233 259 W CB 1.365 30.838 29.460 0.023 0.000 1.413 259 W HN -0.317 nan 8.180 nan 0.000 0.489 260 V N 4.995 124.460 119.914 -0.749 0.000 2.540 260 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 260 V C -0.008 175.348 176.094 -1.230 0.000 1.035 260 V CA -0.956 60.925 62.300 -0.699 0.000 0.873 260 V CB 1.430 33.047 31.823 -0.342 0.000 0.992 260 V HN 0.534 nan 8.190 nan 0.000 0.428 261 S N 2.322 117.416 115.700 -1.011 0.000 2.548 261 S HA 0.233 4.703 4.470 -0.000 0.000 0.277 261 S C 0.870 175.278 174.600 -0.320 0.000 1.315 261 S CA -0.329 57.421 58.200 -0.750 0.000 1.050 261 S CB 0.735 63.865 63.200 -0.117 0.000 0.918 261 S HN 0.828 nan 8.310 nan 0.000 0.497 262 E N 2.090 122.180 120.200 -0.184 0.000 2.479 262 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 262 E C -0.093 176.487 176.600 -0.033 0.000 1.049 262 E CA 0.034 56.378 56.400 -0.094 0.000 0.870 262 E CB 0.348 30.015 29.700 -0.054 0.000 0.944 262 E HN 0.578 nan 8.360 nan 0.000 0.492 263 R N -0.459 120.044 120.500 0.004 0.000 2.710 263 R HA 0.321 4.660 4.340 -0.000 0.000 0.270 263 R C -1.460 174.875 176.300 0.058 0.000 1.021 263 R CA -0.910 55.208 56.100 0.031 0.000 0.889 263 R CB 0.153 30.484 30.300 0.052 0.000 1.243 263 R HN -0.308 nan 8.270 nan 0.000 0.464 264 D N 0.369 120.791 120.400 0.037 0.000 2.424 264 D HA 0.402 5.042 4.640 -0.000 0.000 0.244 264 D C -0.292 176.063 176.300 0.092 0.000 1.134 264 D CA 0.689 54.717 54.000 0.045 0.000 0.881 264 D CB 1.383 42.196 40.800 0.021 0.000 1.191 264 D HN 0.568 nan 8.370 nan 0.000 0.445 265 T N 1.199 115.836 114.554 0.137 0.000 2.648 265 T HA 0.504 4.854 4.350 -0.000 0.000 0.304 265 T C -1.372 173.408 174.700 0.134 0.000 1.312 265 T CA -0.718 61.465 62.100 0.138 0.000 1.023 265 T CB 0.933 69.914 68.868 0.188 0.000 1.612 265 T HN 0.275 nan 8.240 nan 0.000 0.487 266 R N 1.139 121.692 120.500 0.089 0.000 2.534 266 R HA 0.671 5.011 4.340 -0.000 0.000 0.301 266 R C -1.008 175.301 176.300 0.014 0.000 0.961 266 R CA -0.718 55.416 56.100 0.057 0.000 0.871 266 R CB 1.602 31.918 30.300 0.028 0.000 1.170 266 R HN 0.425 nan 8.270 nan 0.000 0.446 267 L N 1.521 122.736 121.223 -0.013 0.000 2.317 267 L HA 0.595 4.934 4.340 -0.000 0.000 0.281 267 L C 0.662 177.483 176.870 -0.082 0.000 1.024 267 L CA -0.832 53.955 54.840 -0.089 0.000 0.810 267 L CB 1.956 43.918 42.059 -0.162 0.000 1.240 267 L HN 0.710 nan 8.230 nan 0.000 0.427 268 G N 1.797 110.534 108.800 -0.105 0.000 2.400 268 G HA2 0.586 4.546 3.960 -0.000 0.000 0.333 268 G HA3 0.586 4.546 3.960 -0.000 0.000 0.333 268 G C -1.000 173.831 174.900 -0.115 0.000 1.143 268 G CA -0.353 44.690 45.100 -0.095 0.000 0.914 268 G HN 0.290 nan 8.290 nan 0.000 0.480 269 V N 1.974 121.827 119.914 -0.102 0.000 2.409 269 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 269 V C -0.008 176.018 176.094 -0.112 0.000 1.020 269 V CA -0.655 61.579 62.300 -0.110 0.000 0.848 269 V CB 1.464 33.231 31.823 -0.094 0.000 0.990 269 V HN 0.558 nan 8.190 nan 0.000 0.430 270 V N 3.442 123.276 119.914 -0.135 0.000 2.539 270 V HA 0.561 4.681 4.120 -0.000 0.000 0.292 270 V C 0.818 176.828 176.094 -0.140 0.000 1.045 270 V CA -0.521 61.692 62.300 -0.145 0.000 0.945 270 V CB 1.705 33.415 31.823 -0.188 0.000 0.993 270 V HN 0.969 nan 8.190 nan 0.000 0.464 271 A N 5.552 128.296 122.820 -0.127 0.000 3.063 271 A HA 0.636 4.956 4.320 -0.000 0.000 0.263 271 A C -0.139 177.365 177.584 -0.134 0.000 1.736 271 A CA 0.100 52.068 52.037 -0.115 0.000 1.408 271 A CB -0.834 18.109 19.000 -0.095 0.000 1.108 271 A HN 0.827 nan 8.150 nan 0.000 0.621 272 M N 0.743 120.249 119.600 -0.157 0.000 2.365 272 M HA 0.635 5.115 4.480 -0.000 0.000 0.288 272 M C -0.397 175.807 176.300 -0.160 0.000 1.152 272 M CA 0.138 55.334 55.300 -0.173 0.000 0.948 272 M CB 1.609 34.052 32.600 -0.262 0.000 1.729 272 M HN 0.541 nan 8.290 nan 0.000 0.487 273 G N 2.110 110.852 108.800 -0.096 0.000 2.706 273 G HA2 0.381 4.341 3.960 -0.000 0.000 0.307 273 G HA3 0.381 4.341 3.960 -0.000 0.000 0.307 273 G C -0.827 174.098 174.900 0.041 0.000 1.307 273 G CA -0.082 44.972 45.100 -0.077 0.000 0.790 273 G HN 0.961 nan 8.290 nan 0.000 0.503 274 Y N -0.848 119.525 120.300 0.121 0.000 2.529 274 Y HA 0.332 4.882 4.550 -0.001 0.000 0.290 274 Y C 1.974 177.914 175.900 0.067 0.000 1.177 274 Y CA 0.542 58.708 58.100 0.110 0.000 1.305 274 Y CB -0.015 38.500 38.460 0.093 0.000 1.047 274 Y HN 0.443 nan 8.280 nan 0.000 0.522 275 G N 0.213 108.945 108.800 -0.112 0.000 2.744 275 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.211 275 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.211 275 G C 1.049 175.957 174.900 0.013 0.000 1.143 275 G CA 0.682 45.763 45.100 -0.031 0.000 0.788 275 G HN 0.438 nan 8.290 nan 0.000 0.534 276 D N -0.625 119.790 120.400 0.024 0.000 2.423 276 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 276 D C 1.851 178.189 176.300 0.064 0.000 1.060 276 D CA 0.925 54.939 54.000 0.022 0.000 0.872 276 D CB 0.991 41.785 40.800 -0.010 0.000 1.012 276 D HN 0.373 nan 8.370 nan 0.000 0.503 277 G N 0.834 109.709 108.800 0.126 0.000 2.227 277 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.168 277 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.168 277 G C -0.129 174.885 174.900 0.190 0.000 1.006 277 G CA -0.526 44.660 45.100 0.143 0.000 0.684 277 G HN 0.275 nan 8.290 nan 0.000 0.489 278 Y N 4.053 124.424 120.300 0.118 0.000 2.465 278 Y HA 0.464 5.013 4.550 -0.001 0.000 0.331 278 Y C -1.574 174.441 175.900 0.193 0.000 1.102 278 Y CA -1.539 56.652 58.100 0.151 0.000 1.358 278 Y CB 0.869 39.370 38.460 0.070 0.000 1.213 278 Y HN 0.078 nan 8.280 nan 0.000 0.525 279 P HA -0.081 nan 4.420 nan 0.000 0.260 279 P C 0.033 177.401 177.300 0.114 0.000 1.185 279 P CA 0.360 63.418 63.100 -0.070 0.000 0.763 279 P CB 0.677 32.266 31.700 -0.185 0.000 0.776 280 R N 3.854 124.427 120.500 0.121 0.000 2.189 280 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 280 R C 1.861 178.217 176.300 0.094 0.000 1.092 280 R CA 1.271 57.461 56.100 0.150 0.000 0.989 280 R CB -0.411 29.813 30.300 -0.127 0.000 0.876 280 R HN 0.504 nan 8.270 nan 0.000 0.457 281 A N 0.748 123.591 122.820 0.038 0.000 2.168 281 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 281 A C 0.958 178.575 177.584 0.056 0.000 1.152 281 A CA 0.593 52.648 52.037 0.029 0.000 0.716 281 A CB -0.251 18.747 19.000 -0.004 0.000 0.794 281 A HN 0.402 nan 8.150 nan 0.000 0.465 282 A N 2.034 124.908 122.820 0.090 0.000 2.553 282 A HA 0.414 4.734 4.320 -0.000 0.000 0.258 282 A C -1.913 175.739 177.584 0.114 0.000 1.069 282 A CA -0.614 51.498 52.037 0.125 0.000 0.767 282 A CB -0.382 18.789 19.000 0.285 0.000 0.997 282 A HN 0.393 nan 8.150 nan 0.000 0.512 283 P HA 0.189 nan 4.420 nan 0.000 0.276 283 P C -0.142 177.192 177.300 0.056 0.000 1.244 283 P CA -0.413 62.731 63.100 0.072 0.000 0.801 283 P CB 0.832 32.569 31.700 0.062 0.000 1.006 284 S N 0.123 115.852 115.700 0.048 0.000 2.558 284 S HA 0.329 4.799 4.470 -0.000 0.000 0.288 284 S C 1.526 176.122 174.600 -0.007 0.000 1.318 284 S CA 1.274 59.461 58.200 -0.022 0.000 1.056 284 S CB -0.446 62.763 63.200 0.015 0.000 0.853 284 S HN 0.939 nan 8.310 nan 0.000 0.505 285 G N 2.187 110.951 108.800 -0.059 0.000 2.254 285 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 285 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 285 G C 0.256 175.158 174.900 0.004 0.000 1.003 285 G CA -0.007 45.083 45.100 -0.016 0.000 0.622 285 G HN 0.771 nan 8.290 nan 0.000 0.507 286 T N 5.095 119.663 114.554 0.023 0.000 2.908 286 T HA 0.423 4.772 4.350 -0.000 0.000 0.301 286 T C -1.749 172.980 174.700 0.049 0.000 1.019 286 T CA 0.502 62.639 62.100 0.061 0.000 1.152 286 T CB 1.388 70.328 68.868 0.120 0.000 0.966 286 T HN 0.365 nan 8.240 nan 0.000 0.540 287 P HA 0.337 nan 4.420 nan 0.000 0.275 287 P C -0.865 176.473 177.300 0.064 0.000 1.227 287 P CA -0.313 62.815 63.100 0.047 0.000 0.781 287 P CB 1.042 32.773 31.700 0.052 0.000 0.906 288 V N 4.579 124.504 119.914 0.019 0.000 2.851 288 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 288 V C -1.267 174.817 176.094 -0.017 0.000 1.129 288 V CA -1.051 61.249 62.300 -0.001 0.000 0.932 288 V CB 2.039 33.823 31.823 -0.065 0.000 1.024 288 V HN 0.298 nan 8.190 nan 0.000 0.426 289 L N 6.371 127.585 121.223 -0.014 0.000 2.265 289 L HA 0.615 4.954 4.340 -0.000 0.000 0.288 289 L C -0.666 176.180 176.870 -0.041 0.000 1.058 289 L CA -0.668 54.161 54.840 -0.019 0.000 0.809 289 L CB 1.633 43.689 42.059 -0.004 0.000 1.179 289 L HN 0.465 nan 8.230 nan 0.000 0.429 290 V N 4.133 124.023 119.914 -0.041 0.000 2.350 290 V HA 0.275 4.395 4.120 -0.000 0.000 0.285 290 V C 0.233 176.306 176.094 -0.035 0.000 1.014 290 V CA -0.620 61.651 62.300 -0.048 0.000 0.831 290 V CB 1.188 32.978 31.823 -0.055 0.000 1.000 290 V HN 0.907 nan 8.190 nan 0.000 0.433 291 N N 3.513 122.192 118.700 -0.034 0.000 2.708 291 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 291 N C 0.862 176.361 175.510 -0.019 0.000 1.123 291 N CA 1.439 54.474 53.050 -0.026 0.000 0.739 291 N CB -0.950 37.523 38.487 -0.024 0.000 1.113 291 N HN 1.616 nan 8.380 nan 0.000 0.561 292 G N -0.144 108.645 108.800 -0.017 0.000 2.470 292 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.286 292 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.286 292 G C -0.326 174.569 174.900 -0.009 0.000 1.115 292 G CA 0.493 45.587 45.100 -0.010 0.000 1.122 292 G HN 0.672 nan 8.290 nan 0.000 0.522 293 R N -0.705 119.789 120.500 -0.010 0.000 2.664 293 R HA 0.393 4.732 4.340 -0.000 0.000 0.260 293 R C -1.535 174.759 176.300 -0.011 0.000 1.062 293 R CA -0.781 55.313 56.100 -0.009 0.000 0.902 293 R CB 1.247 31.539 30.300 -0.014 0.000 1.258 293 R HN 0.294 nan 8.270 nan 0.000 0.465 294 E N 2.902 123.097 120.200 -0.007 0.000 2.063 294 E HA 0.261 4.611 4.350 -0.000 0.000 0.265 294 E C -0.941 175.649 176.600 -0.017 0.000 0.919 294 E CA -0.593 55.803 56.400 -0.007 0.000 0.756 294 E CB 1.542 31.246 29.700 0.005 0.000 1.120 294 E HN 0.377 nan 8.360 nan 0.000 0.414 295 V N 4.164 124.059 119.914 -0.033 0.000 2.837 295 V HA 0.697 4.816 4.120 -0.000 0.000 0.310 295 V C -2.548 173.505 176.094 -0.068 0.000 1.059 295 V CA -2.290 59.978 62.300 -0.052 0.000 1.004 295 V CB 1.699 33.481 31.823 -0.068 0.000 1.045 295 V HN 0.604 nan 8.190 nan 0.000 0.465 296 P HA 0.406 nan 4.420 nan 0.000 0.290 296 P C -0.427 176.756 177.300 -0.195 0.000 1.276 296 P CA -0.217 62.810 63.100 -0.121 0.000 0.808 296 P CB 0.932 32.555 31.700 -0.129 0.000 0.966 297 I N 3.068 123.543 120.570 -0.159 0.000 2.556 297 I HA 0.102 4.271 4.170 -0.000 0.000 0.284 297 I C 0.602 176.516 176.117 -0.338 0.000 1.114 297 I CA -0.265 60.917 61.300 -0.198 0.000 1.418 297 I CB 0.820 38.769 38.000 -0.086 0.000 1.394 297 I HN 0.133 nan 8.210 nan 0.000 0.552 298 V N 3.257 122.878 119.914 -0.489 0.000 2.483 298 V HA 0.993 5.112 4.120 -0.000 0.000 0.297 298 V C 0.063 175.923 176.094 -0.389 0.000 1.027 298 V CA -0.276 61.511 62.300 -0.855 0.000 0.855 298 V CB 0.685 31.416 31.823 -1.821 0.000 0.995 298 V HN 1.131 nan 8.190 nan 0.000 0.424 299 G N 3.181 111.914 108.800 -0.112 0.000 2.712 299 G HA2 0.029 3.989 3.960 -0.000 0.000 0.683 299 G HA3 0.029 3.989 3.960 -0.000 0.000 0.683 299 G C -0.567 174.368 174.900 0.058 0.000 1.320 299 G CA -0.289 44.855 45.100 0.073 0.000 0.847 299 G HN 1.532 nan 8.290 nan 0.000 0.553 300 R N -0.626 119.941 120.500 0.111 0.000 2.491 300 R HA 0.480 4.820 4.340 -0.000 0.000 0.283 300 R C 0.564 176.954 176.300 0.149 0.000 1.072 300 R CA -0.083 56.107 56.100 0.149 0.000 1.048 300 R CB 0.629 31.056 30.300 0.211 0.000 0.983 300 R HN 0.844 nan 8.270 nan 0.000 0.450 301 V N 5.335 125.357 119.914 0.181 0.000 2.479 301 V HA 0.310 4.429 4.120 -0.000 0.000 0.281 301 V C 0.778 177.048 176.094 0.293 0.000 1.031 301 V CA 0.436 62.856 62.300 0.200 0.000 1.038 301 V CB 0.398 32.399 31.823 0.296 0.000 0.981 301 V HN 0.975 nan 8.190 nan 0.000 0.478 302 A N 5.110 128.034 122.820 0.172 0.000 2.274 302 A HA 0.561 4.880 4.320 -0.000 0.000 0.297 302 A C 1.223 178.631 177.584 -0.293 0.000 1.191 302 A CA -0.393 51.743 52.037 0.166 0.000 0.889 302 A CB 0.547 19.636 19.000 0.149 0.000 1.294 302 A HN 0.859 nan 8.150 nan 0.000 0.506 303 M N -0.845 118.398 119.600 -0.594 0.000 2.159 303 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 303 M C 0.106 176.101 176.300 -0.509 0.000 1.063 303 M CA 2.235 56.867 55.300 -1.112 0.000 1.110 303 M CB -0.100 32.154 32.600 -0.577 0.000 1.374 303 M HN 0.740 nan 8.290 nan 0.000 0.411 304 D N -1.127 119.118 120.400 -0.259 0.000 2.500 304 D HA 0.243 4.883 4.640 -0.000 0.000 0.218 304 D C 0.136 176.357 176.300 -0.131 0.000 1.140 304 D CA 0.308 54.210 54.000 -0.163 0.000 0.830 304 D CB 0.800 41.533 40.800 -0.111 0.000 1.055 304 D HN 0.366 nan 8.370 nan 0.000 0.512 305 M N 0.624 120.151 119.600 -0.123 0.000 2.593 305 M HA 0.514 4.994 4.480 -0.000 0.000 0.290 305 M C -1.295 174.936 176.300 -0.115 0.000 1.244 305 M CA -0.622 54.608 55.300 -0.117 0.000 0.857 305 M CB 3.491 36.028 32.600 -0.105 0.000 1.738 305 M HN -0.309 nan 8.290 nan 0.000 0.461 306 I N 0.530 121.014 120.570 -0.144 0.000 2.607 306 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 306 I C -1.253 174.765 176.117 -0.164 0.000 1.129 306 I CA -0.647 60.559 61.300 -0.157 0.000 1.042 306 I CB 2.196 40.050 38.000 -0.242 0.000 1.242 306 I HN 0.673 nan 8.210 nan 0.000 0.421 307 C N 5.656 124.857 119.300 -0.165 0.000 2.358 307 C HA 0.768 5.228 4.460 -0.000 0.000 0.342 307 C C 0.209 175.056 174.990 -0.238 0.000 1.234 307 C CA -0.546 58.356 59.018 -0.193 0.000 1.969 307 C CB 1.087 28.706 27.740 -0.201 0.000 2.346 307 C HN 0.548 nan 8.230 nan 0.000 0.525 308 V N -0.118 119.656 119.914 -0.233 0.000 2.962 308 V HA 0.619 4.738 4.120 -0.000 0.000 0.313 308 V C -1.002 174.944 176.094 -0.248 0.000 1.099 308 V CA -0.467 61.686 62.300 -0.244 0.000 0.971 308 V CB 1.960 33.678 31.823 -0.174 0.000 1.028 308 V HN 0.730 nan 8.190 nan 0.000 0.430 309 D N 2.064 122.305 120.400 -0.266 0.000 2.347 309 D HA 0.468 5.108 4.640 -0.000 0.000 0.235 309 D C 0.658 176.901 176.300 -0.094 0.000 1.149 309 D CA -0.072 53.813 54.000 -0.192 0.000 0.850 309 D CB 1.458 42.135 40.800 -0.206 0.000 1.061 309 D HN 0.640 nan 8.370 nan 0.000 0.487 310 L N 2.560 123.748 121.223 -0.059 0.000 2.298 310 L HA 0.362 4.702 4.340 -0.000 0.000 0.209 310 L C 1.302 178.170 176.870 -0.005 0.000 1.084 310 L CA 0.324 55.144 54.840 -0.034 0.000 0.816 310 L CB -0.185 41.854 42.059 -0.034 0.000 0.967 310 L HN 0.604 nan 8.230 nan 0.000 0.460 311 G N -0.547 108.263 108.800 0.017 0.000 2.528 311 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.681 311 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.681 311 G C -2.452 172.470 174.900 0.038 0.000 1.340 311 G CA -0.419 44.701 45.100 0.034 0.000 0.855 311 G HN -0.172 nan 8.290 nan 0.000 0.649 312 P HA -0.156 nan 4.420 nan 0.000 0.217 312 P C 0.778 178.094 177.300 0.028 0.000 1.148 312 P CA 1.567 64.692 63.100 0.042 0.000 0.834 312 P CB 0.255 31.978 31.700 0.039 0.000 0.783 313 Q N -1.034 118.778 119.800 0.020 0.000 2.233 313 Q HA 0.473 4.813 4.340 -0.000 0.000 0.340 313 Q C -0.206 175.799 176.000 0.008 0.000 0.899 313 Q CA -0.374 55.437 55.803 0.013 0.000 1.139 313 Q CB 0.472 29.216 28.738 0.011 0.000 1.273 313 Q HN 0.136 nan 8.270 nan 0.000 0.431 314 A N 0.351 123.176 122.820 0.008 0.000 2.407 314 A HA 0.178 4.498 4.320 -0.000 0.000 0.248 314 A C 0.452 178.035 177.584 -0.002 0.000 1.082 314 A CA 0.058 52.096 52.037 0.001 0.000 0.785 314 A CB 0.490 19.488 19.000 -0.003 0.000 1.020 314 A HN 0.476 nan 8.150 nan 0.000 0.489 315 Q N 0.165 119.962 119.800 -0.006 0.000 2.159 315 Q HA 0.079 4.418 4.340 -0.000 0.000 0.217 315 Q C -0.727 175.266 176.000 -0.012 0.000 0.818 315 Q CA -0.250 55.549 55.803 -0.007 0.000 1.008 315 Q CB 0.468 29.203 28.738 -0.006 0.000 1.148 315 Q HN 0.791 nan 8.270 nan 0.000 0.491 316 D N 1.701 122.092 120.400 -0.016 0.000 2.362 316 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 316 D C -0.002 176.284 176.300 -0.023 0.000 1.132 316 D CA 0.585 54.572 54.000 -0.023 0.000 0.907 316 D CB 1.022 41.804 40.800 -0.030 0.000 1.195 316 D HN -0.057 nan 8.370 nan 0.000 0.429 317 K N -0.042 120.343 120.400 -0.026 0.000 2.508 317 K HA 0.517 4.837 4.320 -0.000 0.000 0.260 317 K C -0.910 175.672 176.600 -0.031 0.000 0.949 317 K CA -0.968 55.304 56.287 -0.025 0.000 0.834 317 K CB 2.315 34.803 32.500 -0.020 0.000 1.365 317 K HN 0.449 nan 8.250 nan 0.000 0.437 318 A N 0.536 123.337 122.820 -0.031 0.000 2.598 318 A HA 0.322 4.642 4.320 -0.000 0.000 0.239 318 A C 1.232 178.796 177.584 -0.035 0.000 1.032 318 A CA 1.701 53.716 52.037 -0.036 0.000 0.760 318 A CB -0.887 18.093 19.000 -0.032 0.000 0.946 318 A HN 1.051 nan 8.150 nan 0.000 0.512 319 G N 2.004 110.780 108.800 -0.041 0.000 2.232 319 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.226 319 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.226 319 G C -0.044 174.832 174.900 -0.040 0.000 0.996 319 G CA 0.232 45.309 45.100 -0.039 0.000 0.626 319 G HN 0.840 nan 8.290 nan 0.000 0.509 320 D N 3.074 123.449 120.400 -0.041 0.000 2.414 320 D HA 0.409 5.049 4.640 -0.000 0.000 0.242 320 D C -1.713 174.557 176.300 -0.049 0.000 1.129 320 D CA -0.777 53.198 54.000 -0.041 0.000 0.885 320 D CB 1.034 41.811 40.800 -0.038 0.000 1.198 320 D HN 0.260 nan 8.370 nan 0.000 0.437 321 P HA 0.010 nan 4.420 nan 0.000 0.268 321 P C -0.657 176.606 177.300 -0.062 0.000 1.204 321 P CA -0.114 62.954 63.100 -0.054 0.000 0.768 321 P CB 0.747 32.420 31.700 -0.044 0.000 0.842 322 V N 5.015 124.882 119.914 -0.079 0.000 2.656 322 V HA 0.431 4.550 4.120 -0.000 0.000 0.307 322 V C 0.359 176.392 176.094 -0.101 0.000 1.051 322 V CA -0.642 61.603 62.300 -0.091 0.000 0.893 322 V CB 2.135 33.887 31.823 -0.117 0.000 0.999 322 V HN 0.409 nan 8.190 nan 0.000 0.426 323 I N 4.836 125.355 120.570 -0.085 0.000 2.411 323 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 323 I C 0.499 176.572 176.117 -0.072 0.000 1.012 323 I CA -0.497 60.753 61.300 -0.083 0.000 1.119 323 I CB 1.903 39.883 38.000 -0.033 0.000 1.261 323 I HN 0.463 nan 8.210 nan 0.000 0.448 324 L N 5.643 126.778 121.223 -0.145 0.000 2.179 324 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 324 L C -0.063 176.925 176.870 0.196 0.000 1.096 324 L CA 1.426 56.226 54.840 -0.068 0.000 0.779 324 L CB -0.826 41.087 42.059 -0.244 0.000 0.922 324 L HN 0.774 nan 8.230 nan 0.000 0.443 325 W N -2.863 118.473 121.300 0.060 0.000 3.499 325 W HA 0.537 5.197 4.660 -0.001 0.000 0.288 325 W C -0.273 176.264 176.519 0.030 0.000 1.258 325 W CA -0.447 56.929 57.345 0.050 0.000 1.203 325 W CB 0.015 29.512 29.460 0.062 0.000 1.325 325 W HN 0.079 nan 8.180 nan 0.000 0.564 326 G N 0.415 109.422 108.800 0.346 0.000 2.251 326 G HA2 0.057 4.017 3.960 -0.000 0.000 0.058 326 G HA3 0.057 4.017 3.960 -0.000 0.000 0.058 326 G C -0.279 174.704 174.900 0.138 0.000 0.922 326 G CA -0.094 45.143 45.100 0.228 0.000 1.133 326 G HN 0.937 nan 8.290 nan 0.000 0.410 333 R N 1.105 121.592 120.500 -0.023 0.000 2.073 333 R HA 0.118 4.458 4.340 -0.000 0.000 0.229 333 R C 1.305 177.608 176.300 0.006 0.000 1.120 333 R CA 1.191 57.294 56.100 0.004 0.000 0.967 333 R CB -0.251 30.066 30.300 0.028 0.000 0.862 333 R HN 0.091 nan 8.270 nan 0.000 0.436 334 I N 0.501 121.071 120.570 -0.000 0.000 3.550 334 I HA 0.132 4.302 4.170 -0.000 0.000 0.295 334 I C 0.302 176.405 176.117 -0.022 0.000 1.291 334 I CA 0.174 61.499 61.300 0.042 0.000 1.298 334 I CB -0.114 37.969 38.000 0.137 0.000 1.026 334 I HN 0.304 nan 8.210 nan 0.000 0.491 335 A N 0.344 123.132 122.820 -0.053 0.000 2.676 335 A HA 0.463 4.783 4.320 -0.000 0.000 0.258 335 A C 0.727 178.289 177.584 -0.037 0.000 0.898 335 A CA -0.232 51.758 52.037 -0.078 0.000 1.087 335 A CB -0.312 18.607 19.000 -0.136 0.000 1.214 335 A HN 0.412 nan 8.150 nan 0.000 0.474 336 E N -1.204 118.987 120.200 -0.014 0.000 2.835 336 E HA 0.240 4.590 4.350 -0.000 0.000 0.183 336 E C 0.534 177.139 176.600 0.010 0.000 0.934 336 E CA -0.065 56.334 56.400 -0.001 0.000 1.324 336 E CB -0.201 29.500 29.700 0.003 0.000 1.038 336 E HN 0.424 nan 8.360 nan 0.000 0.481 337 M N -0.718 118.889 119.600 0.013 0.000 2.447 337 M HA 0.216 4.696 4.480 -0.000 0.000 0.255 337 M C 1.420 177.735 176.300 0.026 0.000 1.289 337 M CA 0.508 55.825 55.300 0.028 0.000 1.128 337 M CB 0.096 32.722 32.600 0.044 0.000 1.540 337 M HN -0.034 nan 8.290 nan 0.000 0.557 338 T N 0.870 115.429 114.554 0.008 0.000 2.777 338 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 338 T C 0.965 175.658 174.700 -0.011 0.000 1.040 338 T CA 1.000 63.092 62.100 -0.013 0.000 1.141 338 T CB -0.144 68.688 68.868 -0.060 0.000 0.868 338 T HN 0.377 nan 8.240 nan 0.000 0.444 339 K N 0.382 120.775 120.400 -0.011 0.000 3.274 339 K HA -0.154 4.166 4.320 -0.000 0.000 0.300 339 K C 0.198 176.787 176.600 -0.019 0.000 1.230 339 K CA 0.383 56.665 56.287 -0.009 0.000 0.884 339 K CB -2.031 30.468 32.500 -0.001 0.000 1.242 339 K HN 0.512 nan 8.250 nan 0.000 0.467 340 V N -2.847 117.046 119.914 -0.034 0.000 3.234 340 V HA 0.587 4.707 4.120 -0.000 0.000 0.317 340 V C 0.463 176.537 176.094 -0.034 0.000 1.081 340 V CA -0.450 61.826 62.300 -0.040 0.000 1.037 340 V CB 1.909 33.694 31.823 -0.063 0.000 1.148 340 V HN 0.139 nan 8.190 nan 0.000 0.453 341 S N 0.651 116.340 115.700 -0.018 0.000 2.537 341 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 341 S C 1.251 175.860 174.600 0.014 0.000 1.272 341 S CA -0.060 58.158 58.200 0.030 0.000 1.050 341 S CB 0.962 64.198 63.200 0.061 0.000 0.961 341 S HN 1.559 nan 8.310 nan 0.000 0.496 342 A N 4.758 127.589 122.820 0.019 0.000 2.024 342 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 342 A C 1.509 179.067 177.584 -0.044 0.000 1.164 342 A CA 1.461 53.441 52.037 -0.094 0.000 0.643 342 A CB -0.922 18.015 19.000 -0.105 0.000 0.806 342 A HN 0.945 nan 8.150 nan 0.000 0.451 343 Y N -0.413 119.867 120.300 -0.034 0.000 2.181 343 Y HA -0.181 4.369 4.550 -0.001 0.000 0.288 343 Y C 2.504 178.362 175.900 -0.070 0.000 1.146 343 Y CA 1.858 59.954 58.100 -0.007 0.000 1.164 343 Y CB -0.228 38.232 38.460 -0.001 0.000 0.982 343 Y HN 0.531 nan 8.280 nan 0.000 0.515 344 E N 0.078 120.334 120.200 0.094 0.000 2.076 344 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 344 E C 2.099 178.686 176.600 -0.022 0.000 0.979 344 E CA 0.655 57.062 56.400 0.012 0.000 0.807 344 E CB -0.227 29.470 29.700 -0.005 0.000 0.761 344 E HN 0.407 nan 8.360 nan 0.000 0.454 345 L N 1.345 122.515 121.223 -0.088 0.000 1.990 345 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 345 L C 2.758 179.608 176.870 -0.034 0.000 1.072 345 L CA 1.747 56.487 54.840 -0.167 0.000 0.755 345 L CB -0.658 41.094 42.059 -0.512 0.000 0.889 345 L HN 0.409 nan 8.230 nan 0.000 0.432 346 I N -4.235 116.282 120.570 -0.088 0.000 2.761 346 I HA -0.122 4.047 4.170 -0.000 0.000 0.261 346 I C 2.018 178.160 176.117 0.043 0.000 1.198 346 I CA 1.245 62.579 61.300 0.056 0.000 1.482 346 I CB -0.487 37.521 38.000 0.013 0.000 1.100 346 I HN 0.088 nan 8.210 nan 0.000 0.445 347 T N 0.156 114.715 114.554 0.008 0.000 2.983 347 T HA 0.092 4.441 4.350 -0.000 0.000 0.250 347 T C 1.396 176.096 174.700 -0.001 0.000 1.037 347 T CA 0.235 62.320 62.100 -0.025 0.000 1.142 347 T CB -0.108 68.693 68.868 -0.112 0.000 0.876 347 T HN 0.219 nan 8.240 nan 0.000 0.455 348 R N 1.995 122.505 120.500 0.016 0.000 4.556 348 R HA 0.293 4.633 4.340 -0.000 0.000 0.197 348 R C -0.937 175.396 176.300 0.055 0.000 1.791 348 R CA -0.027 56.087 56.100 0.025 0.000 1.526 348 R CB -0.878 29.432 30.300 0.016 0.000 1.410 348 R HN 0.368 nan 8.270 nan 0.000 0.826 349 L N 0.583 121.837 121.223 0.052 0.000 2.334 349 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 349 L C 0.889 177.781 176.870 0.038 0.000 1.020 349 L CA -0.886 53.988 54.840 0.056 0.000 0.812 349 L CB 1.968 44.054 42.059 0.045 0.000 1.264 349 L HN 0.270 nan 8.230 nan 0.000 0.439 350 T N -2.917 111.659 114.554 0.037 0.000 2.862 350 T HA 0.147 4.496 4.350 -0.000 0.000 0.276 350 T C 1.034 175.743 174.700 0.016 0.000 0.974 350 T CA -0.157 61.961 62.100 0.030 0.000 0.966 350 T CB 1.392 70.282 68.868 0.036 0.000 1.072 350 T HN 0.661 nan 8.240 nan 0.000 0.538 351 S N -0.685 115.025 115.700 0.016 0.000 2.603 351 S HA -0.031 4.438 4.470 -0.000 0.000 0.229 351 S C 1.758 176.360 174.600 0.004 0.000 0.972 351 S CA 0.032 58.239 58.200 0.012 0.000 0.935 351 S CB -0.577 62.632 63.200 0.016 0.000 0.769 351 S HN 0.777 nan 8.310 nan 0.000 0.536 352 R N 1.049 121.549 120.500 -0.001 0.000 2.153 352 R HA 0.123 4.463 4.340 -0.000 0.000 0.218 352 R C -0.207 176.079 176.300 -0.023 0.000 1.072 352 R CA 0.389 56.482 56.100 -0.012 0.000 0.990 352 R CB -0.100 30.191 30.300 -0.015 0.000 0.889 352 R HN 0.345 nan 8.270 nan 0.000 0.452 353 V N 2.628 122.526 119.914 -0.026 0.000 2.470 353 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 353 V C 0.614 176.682 176.094 -0.042 0.000 1.040 353 V CA -0.285 61.987 62.300 -0.046 0.000 1.008 353 V CB 0.773 32.563 31.823 -0.055 0.000 0.990 353 V HN 0.330 nan 8.190 nan 0.000 0.477 354 A N 7.616 130.405 122.820 -0.051 0.000 2.406 354 A HA 0.647 4.967 4.320 -0.000 0.000 0.243 354 A C 0.006 177.551 177.584 -0.065 0.000 1.082 354 A CA -0.235 51.777 52.037 -0.043 0.000 0.786 354 A CB 0.240 19.214 19.000 -0.043 0.000 1.029 354 A HN 0.721 nan 8.150 nan 0.000 0.495 355 M N 1.698 121.269 119.600 -0.049 0.000 2.085 355 M HA 0.353 4.832 4.480 -0.000 0.000 0.309 355 M C -0.492 175.717 176.300 -0.152 0.000 0.947 355 M CA -0.052 55.178 55.300 -0.117 0.000 0.918 355 M CB 1.102 33.695 32.600 -0.011 0.000 1.504 355 M HN 0.693 nan 8.290 nan 0.000 0.420 356 K N 1.903 122.144 120.400 -0.265 0.000 2.123 356 K HA 0.677 4.996 4.320 -0.000 0.000 0.248 356 K C -1.597 174.697 176.600 -0.510 0.000 0.969 356 K CA -0.435 55.722 56.287 -0.217 0.000 0.882 356 K CB 1.797 34.230 32.500 -0.112 0.000 1.080 356 K HN 0.438 nan 8.250 nan 0.000 0.441 357 Y N 0.415 120.733 120.300 0.030 0.000 2.373 357 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 357 Y C -0.517 175.404 175.900 0.035 0.000 0.979 357 Y CA -1.055 57.070 58.100 0.043 0.000 1.080 357 Y CB 1.834 40.321 38.460 0.045 0.000 1.190 357 Y HN 0.213 nan 8.280 nan 0.000 0.446 358 V N -0.937 119.064 119.914 0.146 0.000 2.769 358 V HA 0.726 4.845 4.120 -0.000 0.000 0.312 358 V C -0.500 175.654 176.094 0.101 0.000 1.061 358 V CA -1.258 61.101 62.300 0.098 0.000 0.931 358 V CB 1.648 33.502 31.823 0.052 0.000 1.010 358 V HN 0.869 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.446 120.400 0.076 0.000 6.856 359 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 359 D CA 0.000 54.041 54.000 0.068 0.000 0.868 359 D CB 0.000 40.833 40.800 0.056 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683