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 2rjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAATVVINR RALRHNLQRL RELAPASKMV AVVKANAYGH GLLETARTLP DATA SEQUENCE DADAFGVARL EEALRLRAGG ITKPVLLLEG FFDARDLPTI SAQHFHTAVH DATA SEQUENCE NEEQLAALEE ASLDEPVTVW MXLDTGMHRL GVRPEQAEAF YHRLTQCKNV DATA SEQUENCE RQPVNIVSHF ARADEPKCGA TEKQLAIFNT FCEGKPGQRS IAASGGILLW DATA SEQUENCE PQSHFDWVRP GIILYGVSPL EDRSTGADFG CQPVMSLTSS LIAVREHKAG DATA SEQUENCE EPVGYGGTWV SERDTRLGVV AMGYGDGYPR AAPSGTPVLV NGREVPIVGR DATA SEQUENCE VAMDMICVDL GPQAQDKAGD PVILWGEGLP VERIAEMTKV SAYELITRLT DATA SEQUENCE SRVAMKYVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 Q N 1.449 121.224 119.800 -0.042 0.000 2.245 2 Q HA 0.850 5.190 4.340 0.001 0.000 0.256 2 Q C -1.166 174.798 176.000 -0.060 0.000 0.942 2 Q CA 0.227 56.001 55.803 -0.049 0.000 0.896 2 Q CB 1.991 30.698 28.738 -0.052 0.000 1.272 2 Q HN 0.706 nan 8.270 nan 0.000 0.442 3 A N 2.333 125.114 122.820 -0.064 0.000 3.837 3 A HA 0.886 5.206 4.320 0.001 0.000 0.167 3 A C -0.847 176.683 177.584 -0.090 0.000 0.997 3 A CA -0.297 51.695 52.037 -0.075 0.000 0.865 3 A CB -0.262 18.698 19.000 -0.066 0.000 1.484 3 A HN 0.892 nan 8.150 nan 0.000 0.688 4 A N 0.262 123.025 122.820 -0.095 0.000 2.553 4 A HA 0.483 4.804 4.320 0.001 0.000 0.258 4 A C 0.086 177.606 177.584 -0.107 0.000 1.069 4 A CA 1.166 53.137 52.037 -0.111 0.000 0.767 4 A CB -1.160 17.783 19.000 -0.096 0.000 0.997 4 A HN 0.777 nan 8.150 nan 0.000 0.512 5 T N 2.040 116.515 114.554 -0.132 0.000 2.933 5 T HA 0.456 4.807 4.350 0.001 0.000 0.305 5 T C -0.816 173.786 174.700 -0.165 0.000 1.092 5 T CA -0.449 61.574 62.100 -0.128 0.000 1.008 5 T CB 1.661 70.464 68.868 -0.109 0.000 1.102 5 T HN 0.431 nan 8.240 nan 0.000 0.469 6 V N 3.223 123.039 119.914 -0.164 0.000 2.370 6 V HA 0.457 4.578 4.120 0.001 0.000 0.283 6 V C -0.264 175.710 176.094 -0.200 0.000 1.023 6 V CA -0.591 61.597 62.300 -0.187 0.000 0.857 6 V CB 1.631 33.347 31.823 -0.178 0.000 0.985 6 V HN 0.737 nan 8.190 nan 0.000 0.443 7 V N 6.602 126.418 119.914 -0.163 0.000 2.370 7 V HA 0.452 4.573 4.120 0.001 0.000 0.279 7 V C -0.088 175.933 176.094 -0.122 0.000 1.029 7 V CA -0.517 61.691 62.300 -0.154 0.000 0.870 7 V CB 1.549 33.319 31.823 -0.089 0.000 0.984 7 V HN 0.555 nan 8.190 nan 0.000 0.451 8 I N 4.458 124.907 120.570 -0.202 0.000 2.339 8 I HA 0.320 4.491 4.170 0.001 0.000 0.290 8 I C 0.235 176.397 176.117 0.075 0.000 0.994 8 I CA -0.439 60.834 61.300 -0.045 0.000 1.191 8 I CB 1.336 39.254 38.000 -0.137 0.000 1.343 8 I HN 0.540 nan 8.210 nan 0.000 0.458 9 N N 6.667 125.440 118.700 0.123 0.000 2.415 9 N HA 0.164 4.904 4.740 0.001 0.000 0.246 9 N C 1.083 176.681 175.510 0.147 0.000 1.078 9 N CA -0.100 53.020 53.050 0.117 0.000 0.942 9 N CB 0.810 39.352 38.487 0.092 0.000 1.140 9 N HN 0.447 nan 8.380 nan 0.000 0.501 10 R N 2.357 122.953 120.500 0.159 0.000 2.148 10 R HA -0.050 4.291 4.340 0.001 0.000 0.227 10 R C 1.834 178.197 176.300 0.105 0.000 1.103 10 R CA 0.747 56.937 56.100 0.150 0.000 0.983 10 R CB 0.135 30.521 30.300 0.144 0.000 0.874 10 R HN 0.506 nan 8.270 nan 0.000 0.451 11 R N 0.963 121.516 120.500 0.090 0.000 2.075 11 R HA -0.059 4.281 4.340 0.001 0.000 0.232 11 R C 2.094 178.447 176.300 0.088 0.000 1.126 11 R CA 1.381 57.526 56.100 0.075 0.000 0.963 11 R CB -0.133 30.201 30.300 0.056 0.000 0.858 11 R HN 0.215 nan 8.270 nan 0.000 0.435 12 A N 0.900 123.769 122.820 0.081 0.000 1.969 12 A HA -0.116 4.204 4.320 0.001 0.000 0.218 12 A C 1.941 179.589 177.584 0.106 0.000 1.169 12 A CA 0.733 52.821 52.037 0.085 0.000 0.635 12 A CB -0.379 18.662 19.000 0.068 0.000 0.810 12 A HN 0.307 nan 8.150 nan 0.000 0.445 13 L N -0.016 121.256 121.223 0.082 0.000 1.994 13 L HA -0.103 4.238 4.340 0.001 0.000 0.208 13 L C 2.490 179.369 176.870 0.015 0.000 1.071 13 L CA 1.845 56.703 54.840 0.030 0.000 0.745 13 L CB -0.785 41.309 42.059 0.059 0.000 0.892 13 L HN 0.349 nan 8.230 nan 0.000 0.431 14 R N -1.649 118.880 120.500 0.047 0.000 2.103 14 R HA -0.261 4.080 4.340 0.001 0.000 0.242 14 R C 2.296 178.612 176.300 0.028 0.000 1.142 14 R CA 1.752 57.872 56.100 0.034 0.000 0.960 14 R CB -0.720 29.610 30.300 0.049 0.000 0.858 14 R HN 0.552 nan 8.270 nan 0.000 0.439 15 H N 0.981 120.044 119.070 -0.013 0.000 2.352 15 H HA -0.069 4.488 4.556 0.001 0.000 0.299 15 H C 1.683 176.995 175.328 -0.028 0.000 1.097 15 H CA 2.025 58.065 56.048 -0.013 0.000 1.311 15 H CB -0.017 29.744 29.762 -0.000 0.000 1.377 15 H HN 0.132 nan 8.280 nan 0.000 0.504 16 N N 0.467 119.169 118.700 0.002 0.000 2.188 16 N HA -0.136 4.604 4.740 0.001 0.000 0.184 16 N C 2.154 177.575 175.510 -0.148 0.000 1.018 16 N CA 1.005 54.012 53.050 -0.071 0.000 0.858 16 N CB -0.399 38.065 38.487 -0.039 0.000 0.989 16 N HN 0.405 nan 8.380 nan 0.000 0.426 17 L N 0.709 121.850 121.223 -0.136 0.000 2.056 17 L HA -0.201 4.139 4.340 0.001 0.000 0.207 17 L C 2.339 179.122 176.870 -0.146 0.000 1.078 17 L CA 1.488 56.244 54.840 -0.141 0.000 0.749 17 L CB -0.131 41.861 42.059 -0.112 0.000 0.901 17 L HN 0.135 nan 8.230 nan 0.000 0.433 18 Q N 0.253 119.960 119.800 -0.155 0.000 2.079 18 Q HA -0.256 4.084 4.340 0.001 0.000 0.200 18 Q C 2.144 178.030 176.000 -0.191 0.000 0.974 18 Q CA 1.673 57.381 55.803 -0.158 0.000 0.840 18 Q CB -0.193 28.456 28.738 -0.149 0.000 0.898 18 Q HN 0.218 nan 8.270 nan 0.000 0.430 19 R N -0.259 120.075 120.500 -0.277 0.000 2.096 19 R HA -0.000 4.340 4.340 0.001 0.000 0.235 19 R C 1.903 178.121 176.300 -0.137 0.000 1.127 19 R CA 1.377 57.333 56.100 -0.240 0.000 0.968 19 R CB -0.591 29.523 30.300 -0.310 0.000 0.861 19 R HN 0.431 nan 8.270 nan 0.000 0.440 20 L N -0.116 121.023 121.223 -0.140 0.000 2.217 20 L HA 0.007 4.347 4.340 0.001 0.000 0.211 20 L C 2.282 179.072 176.870 -0.133 0.000 1.107 20 L CA 1.032 55.796 54.840 -0.128 0.000 0.783 20 L CB -0.229 41.743 42.059 -0.144 0.000 0.919 20 L HN 0.153 nan 8.230 nan 0.000 0.442 21 R N -0.039 120.383 120.500 -0.130 0.000 2.148 21 R HA -0.109 4.232 4.340 0.001 0.000 0.223 21 R C 1.828 178.072 176.300 -0.094 0.000 1.088 21 R CA 0.892 56.920 56.100 -0.120 0.000 0.985 21 R CB -0.134 30.098 30.300 -0.114 0.000 0.880 21 R HN 0.474 nan 8.270 nan 0.000 0.451 22 E N 0.625 120.775 120.200 -0.083 0.000 2.216 22 E HA -0.054 4.296 4.350 0.001 0.000 0.192 22 E C 1.827 178.410 176.600 -0.028 0.000 0.988 22 E CA 0.643 57.012 56.400 -0.053 0.000 0.834 22 E CB 0.147 29.815 29.700 -0.052 0.000 0.772 22 E HN 0.285 nan 8.360 nan 0.000 0.479 23 L N -0.151 121.050 121.223 -0.036 0.000 2.270 23 L HA 0.103 4.444 4.340 0.001 0.000 0.210 23 L C 1.232 178.110 176.870 0.013 0.000 1.104 23 L CA 0.274 55.116 54.840 0.004 0.000 0.804 23 L CB 0.232 42.290 42.059 -0.002 0.000 0.937 23 L HN -0.031 nan 8.230 nan 0.000 0.450 24 A N -0.082 122.670 122.820 -0.114 0.000 3.248 24 A HA 0.362 4.683 4.320 0.001 0.000 0.315 24 A C -1.645 175.881 177.584 -0.097 0.000 0.974 24 A CA -0.903 51.003 52.037 -0.218 0.000 0.939 24 A CB -0.176 18.491 19.000 -0.555 0.000 1.061 24 A HN -0.037 nan 8.150 nan 0.000 0.481 25 P HA -0.141 nan 4.420 nan 0.000 0.221 25 P C 0.890 178.170 177.300 -0.034 0.000 1.145 25 P CA 1.750 64.831 63.100 -0.032 0.000 0.795 25 P CB 0.308 32.003 31.700 -0.009 0.000 0.775 26 A N -1.147 121.669 122.820 -0.007 0.000 2.500 26 A HA 0.381 4.702 4.320 0.001 0.000 0.267 26 A C 0.517 178.079 177.584 -0.036 0.000 1.290 26 A CA -0.058 51.973 52.037 -0.010 0.000 0.928 26 A CB 0.039 19.057 19.000 0.030 0.000 1.066 26 A HN 0.082 nan 8.150 nan 0.000 0.516 27 S N 0.273 115.920 115.700 -0.089 0.000 2.526 27 S HA 0.439 4.910 4.470 0.001 0.000 0.293 27 S C -0.337 174.089 174.600 -0.291 0.000 1.092 27 S CA -0.764 57.347 58.200 -0.148 0.000 0.980 27 S CB 1.694 64.845 63.200 -0.082 0.000 1.048 27 S HN 0.439 nan 8.310 nan 0.000 0.483 28 K N 0.953 121.015 120.400 -0.563 0.000 2.138 28 K HA 0.402 4.723 4.320 0.001 0.000 0.251 28 K C -0.671 175.669 176.600 -0.433 0.000 1.015 28 K CA -0.504 55.324 56.287 -0.764 0.000 0.917 28 K CB 0.351 31.810 32.500 -1.735 0.000 1.021 28 K HN 0.356 nan 8.250 nan 0.000 0.485 29 M N 1.572 121.005 119.600 -0.278 0.000 2.205 29 M HA 0.180 4.660 4.480 0.001 0.000 0.344 29 M C -1.362 174.987 176.300 0.082 0.000 1.085 29 M CA -0.499 54.755 55.300 -0.078 0.000 1.001 29 M CB 1.727 34.243 32.600 -0.140 0.000 1.626 29 M HN 0.184 nan 8.290 nan 0.000 0.442 30 V N 4.688 124.674 119.914 0.119 0.000 2.277 30 V HA 0.555 4.676 4.120 0.001 0.000 0.269 30 V C 0.139 176.209 176.094 -0.040 0.000 1.036 30 V CA -1.058 61.277 62.300 0.057 0.000 0.821 30 V CB 0.490 32.327 31.823 0.022 0.000 1.052 30 V HN 0.937 nan 8.190 nan 0.000 0.462 31 A N 5.222 127.974 122.820 -0.113 0.000 2.476 31 A HA 0.443 4.764 4.320 0.001 0.000 0.275 31 A C 0.100 177.734 177.584 0.082 0.000 1.133 31 A CA -0.043 51.961 52.037 -0.056 0.000 0.797 31 A CB 0.010 18.975 19.000 -0.058 0.000 1.081 31 A HN 0.632 nan 8.150 nan 0.000 0.510 32 V N 4.658 124.596 119.914 0.039 0.000 2.405 32 V HA 0.198 4.318 4.120 0.001 0.000 0.264 32 V C 0.940 177.159 176.094 0.209 0.000 1.048 32 V CA 0.460 62.831 62.300 0.118 0.000 0.966 32 V CB 0.911 32.802 31.823 0.113 0.000 1.015 32 V HN 0.962 nan 8.190 nan 0.000 0.477 33 V N 2.487 122.559 119.914 0.263 0.000 2.988 33 V HA 0.312 4.433 4.120 0.001 0.000 0.356 33 V C 0.668 176.917 176.094 0.259 0.000 1.380 33 V CA -0.656 61.821 62.300 0.296 0.000 1.184 33 V CB -0.519 31.425 31.823 0.200 0.000 1.204 33 V HN 0.836 nan 8.190 nan 0.000 0.530 34 K N 0.959 121.526 120.400 0.279 0.000 2.230 34 K HA 0.635 4.955 4.320 0.001 0.000 0.253 34 K C 0.668 177.354 176.600 0.142 0.000 1.008 34 K CA 0.278 56.665 56.287 0.166 0.000 0.910 34 K CB 0.650 33.226 32.500 0.126 0.000 0.994 34 K HN 1.287 nan 8.250 nan 0.000 0.495 35 A N 1.587 124.440 122.820 0.055 0.000 2.667 35 A HA -0.232 4.089 4.320 0.001 0.000 0.298 35 A C 0.347 177.960 177.584 0.049 0.000 1.483 35 A CA 1.014 53.058 52.037 0.012 0.000 0.738 35 A CB -2.466 16.484 19.000 -0.083 0.000 1.067 35 A HN 1.087 nan 8.150 nan 0.000 0.451 36 N N -2.255 116.487 118.700 0.070 0.000 2.740 36 N HA 0.049 4.789 4.740 0.001 0.000 0.248 36 N C 0.502 176.095 175.510 0.139 0.000 1.062 36 N CA 2.410 55.511 53.050 0.086 0.000 0.704 36 N CB -1.558 36.968 38.487 0.064 0.000 0.968 36 N HN 2.411 nan 8.380 nan 0.000 0.547 37 A N -0.261 122.674 122.820 0.191 0.000 2.687 37 A HA -0.215 4.105 4.320 0.001 0.000 0.299 37 A C 0.685 178.386 177.584 0.195 0.000 1.497 37 A CA 1.370 53.568 52.037 0.268 0.000 0.751 37 A CB -2.376 16.781 19.000 0.263 0.000 1.048 37 A HN 1.350 nan 8.150 nan 0.000 0.464 38 Y N -3.164 117.089 120.300 -0.079 0.000 3.929 38 Y HA -0.125 4.425 4.550 0.001 0.000 0.225 38 Y C 1.987 177.865 175.900 -0.036 0.000 1.200 38 Y CA 1.967 59.993 58.100 -0.123 0.000 1.791 38 Y CB -1.695 36.501 38.460 -0.440 0.000 1.561 38 Y HN 2.413 nan 8.280 nan 0.000 0.657 39 G N -1.728 107.126 108.800 0.090 0.000 2.176 39 G HA2 -0.385 3.576 3.960 0.001 0.000 0.253 39 G HA3 -0.385 3.576 3.960 0.001 0.000 0.253 39 G C 0.489 175.334 174.900 -0.092 0.000 0.979 39 G CA 0.541 45.631 45.100 -0.017 0.000 0.641 39 G HN 0.631 nan 8.290 nan 0.000 0.530 40 H N 0.083 119.148 119.070 -0.007 0.000 2.592 40 H HA 0.475 5.031 4.556 0.001 0.000 0.265 40 H C 1.507 176.942 175.328 0.178 0.000 0.955 40 H CA 1.215 57.302 56.048 0.066 0.000 1.175 40 H CB 0.820 30.634 29.762 0.087 0.000 1.433 40 H HN 1.471 nan 8.280 nan 0.000 0.537 41 G N 0.632 109.585 108.800 0.254 0.000 3.373 41 G HA2 -0.169 3.791 3.960 0.001 0.000 0.685 41 G HA3 -0.169 3.791 3.960 0.001 0.000 0.685 41 G C 0.337 175.338 174.900 0.169 0.000 1.166 41 G CA -0.100 45.139 45.100 0.232 0.000 1.063 41 G HN 0.254 nan 8.290 nan 0.000 0.481 42 L N 2.930 124.214 121.223 0.101 0.000 1.963 42 L HA -0.041 4.300 4.340 0.001 0.000 0.220 42 L C 2.659 179.508 176.870 -0.035 0.000 1.076 42 L CA 3.212 58.078 54.840 0.043 0.000 0.772 42 L CB -0.562 41.508 42.059 0.018 0.000 0.892 42 L HN 0.834 nan 8.230 nan 0.000 0.435 43 L N -0.663 120.532 121.223 -0.047 0.000 2.027 43 L HA -0.129 4.211 4.340 0.001 0.000 0.206 43 L C 2.485 179.280 176.870 -0.125 0.000 1.074 43 L CA 1.618 56.397 54.840 -0.102 0.000 0.745 43 L CB -0.853 41.162 42.059 -0.074 0.000 0.898 43 L HN 0.325 nan 8.230 nan 0.000 0.433 44 E N -0.815 119.308 120.200 -0.129 0.000 2.110 44 E HA -0.166 4.185 4.350 0.001 0.000 0.193 44 E C 2.120 178.661 176.600 -0.098 0.000 0.988 44 E CA 1.667 57.913 56.400 -0.255 0.000 0.804 44 E CB -0.582 28.705 29.700 -0.689 0.000 0.745 44 E HN 0.489 nan 8.360 nan 0.000 0.458 45 T N 1.027 115.603 114.554 0.038 0.000 2.821 45 T HA -0.059 4.291 4.350 0.001 0.000 0.267 45 T C 1.873 176.594 174.700 0.035 0.000 1.046 45 T CA 1.266 63.436 62.100 0.116 0.000 1.139 45 T CB -0.093 68.912 68.868 0.228 0.000 0.871 45 T HN 0.267 nan 8.240 nan 0.000 0.454 46 A N 1.877 124.615 122.820 -0.137 0.000 1.897 46 A HA -0.038 4.282 4.320 0.001 0.000 0.215 46 A C 2.322 179.857 177.584 -0.081 0.000 1.181 46 A CA 0.952 52.757 52.037 -0.387 0.000 0.620 46 A CB -0.379 18.103 19.000 -0.863 0.000 0.821 46 A HN 0.362 nan 8.150 nan 0.000 0.443 47 R N -0.637 119.811 120.500 -0.087 0.000 2.237 47 R HA -0.055 4.286 4.340 0.001 0.000 0.219 47 R C 1.489 177.796 176.300 0.013 0.000 1.080 47 R CA 1.495 57.576 56.100 -0.032 0.000 0.995 47 R CB -0.480 29.775 30.300 -0.076 0.000 0.875 47 R HN 0.478 nan 8.270 nan 0.000 0.462 48 T N 0.614 115.185 114.554 0.029 0.000 3.067 48 T HA 0.135 4.485 4.350 0.001 0.000 0.261 48 T C 0.919 175.667 174.700 0.081 0.000 1.110 48 T CA 0.624 62.756 62.100 0.053 0.000 1.113 48 T CB 0.229 69.140 68.868 0.072 0.000 0.917 48 T HN 0.092 nan 8.240 nan 0.000 0.499 49 L N 2.352 123.658 121.223 0.137 0.000 2.892 49 L HA 0.262 4.603 4.340 0.001 0.000 0.251 49 L C -1.681 175.301 176.870 0.186 0.000 1.339 49 L CA -1.421 53.507 54.840 0.147 0.000 0.900 49 L CB 1.015 43.175 42.059 0.167 0.000 1.246 49 L HN -0.078 nan 8.230 nan 0.000 0.524 50 P HA -0.135 nan 4.420 nan 0.000 0.239 50 P C 0.633 177.964 177.300 0.052 0.000 1.184 50 P CA 0.938 64.109 63.100 0.119 0.000 0.760 50 P CB 0.409 32.156 31.700 0.077 0.000 0.884 51 D N -0.119 120.290 120.400 0.015 0.000 2.354 51 D HA 0.114 4.754 4.640 0.001 0.000 0.209 51 D C 0.616 176.864 176.300 -0.087 0.000 1.015 51 D CA -0.073 53.908 54.000 -0.030 0.000 0.867 51 D CB -0.181 40.600 40.800 -0.033 0.000 0.933 51 D HN -0.013 nan 8.370 nan 0.000 0.520 52 A N 0.566 123.297 122.820 -0.149 0.000 2.511 52 A HA 0.038 4.359 4.320 0.001 0.000 0.242 52 A C 1.094 178.521 177.584 -0.261 0.000 1.069 52 A CA -0.009 51.850 52.037 -0.295 0.000 0.763 52 A CB 0.270 18.887 19.000 -0.637 0.000 1.001 52 A HN 0.211 nan 8.150 nan 0.000 0.498 53 D N 0.904 121.209 120.400 -0.159 0.000 2.178 53 D HA 0.155 4.795 4.640 0.001 0.000 0.202 53 D C 0.812 177.153 176.300 0.068 0.000 0.974 53 D CA 1.994 55.992 54.000 -0.003 0.000 0.841 53 D CB 0.136 40.933 40.800 -0.005 0.000 0.953 53 D HN 0.760 nan 8.370 nan 0.000 0.478 54 A N -0.641 122.123 122.820 -0.094 0.000 2.586 54 A HA 0.581 4.901 4.320 0.001 0.000 0.290 54 A C -1.845 175.471 177.584 -0.447 0.000 1.086 54 A CA -0.718 51.220 52.037 -0.166 0.000 0.665 54 A CB 0.760 19.764 19.000 0.006 0.000 1.279 54 A HN -0.015 nan 8.150 nan 0.000 0.423 55 F N 0.008 119.958 119.950 0.000 0.000 2.520 55 F HA 0.622 5.149 4.527 0.001 0.000 0.322 55 F C 0.878 176.645 175.800 -0.055 0.000 1.103 55 F CA -0.227 57.764 58.000 -0.016 0.000 0.926 55 F CB 2.755 41.749 39.000 -0.010 0.000 1.154 55 F HN 0.802 nan 8.300 nan 0.000 0.453 56 G N 1.696 110.582 108.800 0.143 0.000 2.379 56 G HA2 0.633 4.594 3.960 0.001 0.000 0.327 56 G HA3 0.633 4.594 3.960 0.001 0.000 0.327 56 G C -1.281 173.655 174.900 0.059 0.000 1.145 56 G CA -0.743 44.379 45.100 0.037 0.000 0.905 56 G HN 0.684 nan 8.290 nan 0.000 0.466 57 V N -0.684 119.228 119.914 -0.003 0.000 3.102 57 V HA 0.848 4.969 4.120 0.001 0.000 0.312 57 V C 0.816 176.899 176.094 -0.018 0.000 1.135 57 V CA -0.269 62.028 62.300 -0.005 0.000 1.022 57 V CB 1.392 33.176 31.823 -0.065 0.000 1.056 57 V HN 0.991 nan 8.190 nan 0.000 0.436 58 A N 1.333 124.158 122.820 0.008 0.000 1.975 58 A HA 0.443 4.763 4.320 0.001 0.000 0.215 58 A C 1.220 178.822 177.584 0.030 0.000 1.170 58 A CA 0.795 52.851 52.037 0.032 0.000 0.656 58 A CB -0.115 18.917 19.000 0.054 0.000 0.821 58 A HN 0.855 nan 8.150 nan 0.000 0.449 59 R N -2.040 118.447 120.500 -0.022 0.000 2.808 59 R HA 0.523 4.863 4.340 0.001 0.000 0.272 59 R C 0.610 176.815 176.300 -0.158 0.000 0.995 59 R CA -0.627 55.433 56.100 -0.068 0.000 0.917 59 R CB 1.130 31.471 30.300 0.069 0.000 1.217 59 R HN 0.152 nan 8.270 nan 0.000 0.471 60 L N 1.374 122.468 121.223 -0.216 0.000 2.093 60 L HA -0.120 4.221 4.340 0.001 0.000 0.208 60 L C 0.870 177.673 176.870 -0.111 0.000 1.085 60 L CA 1.730 56.458 54.840 -0.186 0.000 0.755 60 L CB -0.006 41.975 42.059 -0.130 0.000 0.904 60 L HN 0.736 nan 8.230 nan 0.000 0.435 61 E N 0.392 120.564 120.200 -0.047 0.000 2.136 61 E HA -0.304 4.046 4.350 0.001 0.000 0.202 61 E C 1.925 178.507 176.600 -0.029 0.000 1.019 61 E CA 2.061 58.456 56.400 -0.009 0.000 0.819 61 E CB -0.201 29.512 29.700 0.022 0.000 0.739 61 E HN 0.589 nan 8.360 nan 0.000 0.458 62 E N 0.109 120.274 120.200 -0.057 0.000 2.107 62 E HA -0.085 4.265 4.350 0.001 0.000 0.191 62 E C 2.115 178.646 176.600 -0.114 0.000 0.982 62 E CA 0.811 57.175 56.400 -0.061 0.000 0.809 62 E CB -0.143 29.528 29.700 -0.048 0.000 0.756 62 E HN 0.313 nan 8.360 nan 0.000 0.459 63 A N 1.348 124.028 122.820 -0.233 0.000 1.898 63 A HA -0.125 4.196 4.320 0.001 0.000 0.216 63 A C 2.202 179.689 177.584 -0.161 0.000 1.181 63 A CA 0.926 52.707 52.037 -0.427 0.000 0.620 63 A CB -0.600 17.750 19.000 -1.084 0.000 0.819 63 A HN 0.111 nan 8.150 nan 0.000 0.442 64 L N -0.881 120.334 121.223 -0.014 0.000 2.083 64 L HA -0.188 4.153 4.340 0.001 0.000 0.209 64 L C 2.799 179.731 176.870 0.103 0.000 1.083 64 L CA 1.351 56.308 54.840 0.195 0.000 0.752 64 L CB -0.442 41.709 42.059 0.153 0.000 0.899 64 L HN 0.356 nan 8.230 nan 0.000 0.433 65 R N -0.183 120.338 120.500 0.035 0.000 2.120 65 R HA -0.141 4.200 4.340 0.001 0.000 0.234 65 R C 2.223 178.525 176.300 0.003 0.000 1.123 65 R CA 1.068 57.178 56.100 0.016 0.000 0.975 65 R CB -0.342 29.959 30.300 0.001 0.000 0.866 65 R HN 0.361 nan 8.270 nan 0.000 0.446 66 L N 0.083 121.301 121.223 -0.008 0.000 2.044 66 L HA -0.103 4.237 4.340 0.001 0.000 0.205 66 L C 2.568 179.455 176.870 0.028 0.000 1.075 66 L CA 1.007 55.827 54.840 -0.034 0.000 0.747 66 L CB -0.321 41.691 42.059 -0.079 0.000 0.903 66 L HN 0.088 nan 8.230 nan 0.000 0.435 67 R N 0.263 120.832 120.500 0.115 0.000 2.096 67 R HA -0.108 4.233 4.340 0.001 0.000 0.235 67 R C 2.222 178.562 176.300 0.067 0.000 1.127 67 R CA 1.408 57.583 56.100 0.125 0.000 0.968 67 R CB -0.817 29.600 30.300 0.194 0.000 0.861 67 R HN 0.351 nan 8.270 nan 0.000 0.440 68 A N 0.342 123.196 122.820 0.057 0.000 1.969 68 A HA -0.038 4.282 4.320 0.001 0.000 0.218 68 A C 2.195 179.788 177.584 0.016 0.000 1.169 68 A CA 1.647 53.704 52.037 0.034 0.000 0.635 68 A CB -0.645 18.374 19.000 0.032 0.000 0.810 68 A HN 0.410 nan 8.150 nan 0.000 0.445 69 G N -2.184 106.619 108.800 0.005 0.000 2.920 69 G HA2 0.364 4.324 3.960 0.001 0.000 0.208 69 G HA3 0.364 4.324 3.960 0.001 0.000 0.208 69 G C 1.085 175.978 174.900 -0.011 0.000 1.159 69 G CA 0.545 45.638 45.100 -0.012 0.000 0.784 69 G HN 1.634 nan 8.290 nan 0.000 0.535 70 G N -0.534 108.269 108.800 0.004 0.000 2.159 70 G HA2 -0.237 3.724 3.960 0.001 0.000 0.227 70 G HA3 -0.237 3.724 3.960 0.001 0.000 0.227 70 G C 0.185 175.094 174.900 0.016 0.000 0.986 70 G CA -0.131 44.974 45.100 0.009 0.000 0.651 70 G HN 0.293 nan 8.290 nan 0.000 0.523 71 I N 1.402 121.978 120.570 0.010 0.000 2.618 71 I HA 0.416 4.587 4.170 0.001 0.000 0.284 71 I C 1.536 177.703 176.117 0.083 0.000 1.146 71 I CA 1.276 62.592 61.300 0.027 0.000 1.425 71 I CB 1.470 39.434 38.000 -0.060 0.000 1.383 71 I HN 0.063 nan 8.210 nan 0.000 0.562 72 T N 3.747 118.366 114.554 0.108 0.000 2.964 72 T HA 0.125 4.476 4.350 0.001 0.000 0.249 72 T C 0.832 175.601 174.700 0.115 0.000 1.000 72 T CA -0.174 61.980 62.100 0.091 0.000 0.992 72 T CB 0.113 69.014 68.868 0.055 0.000 1.087 72 T HN 0.310 nan 8.240 nan 0.000 0.489 73 K N 2.480 122.982 120.400 0.171 0.000 2.508 73 K HA 0.067 4.387 4.320 0.001 0.000 0.273 73 K C -2.723 173.973 176.600 0.159 0.000 0.964 73 K CA -0.806 55.590 56.287 0.182 0.000 0.948 73 K CB 0.005 32.692 32.500 0.311 0.000 0.917 73 K HN 0.060 nan 8.250 nan 0.000 0.512 74 P HA 0.100 nan 4.420 nan 0.000 0.275 74 P C -1.261 176.025 177.300 -0.024 0.000 1.227 74 P CA -0.327 62.714 63.100 -0.098 0.000 0.781 74 P CB 0.944 32.462 31.700 -0.304 0.000 0.906 75 V N 4.437 124.360 119.914 0.014 0.000 2.448 75 V HA 0.298 4.419 4.120 0.001 0.000 0.295 75 V C -0.218 175.845 176.094 -0.052 0.000 1.025 75 V CA -0.721 61.596 62.300 0.028 0.000 0.859 75 V CB 1.699 33.513 31.823 -0.015 0.000 0.988 75 V HN 0.346 nan 8.190 nan 0.000 0.431 76 L N 6.339 127.522 121.223 -0.066 0.000 2.257 76 L HA 0.507 4.848 4.340 0.001 0.000 0.290 76 L C -0.317 176.508 176.870 -0.076 0.000 1.044 76 L CA 0.111 54.916 54.840 -0.059 0.000 0.810 76 L CB 0.888 42.845 42.059 -0.170 0.000 1.193 76 L HN 0.555 nan 8.230 nan 0.000 0.425 77 L N 7.098 128.300 121.223 -0.034 0.000 2.385 77 L HA 0.125 4.465 4.340 0.001 0.000 0.285 77 L C 1.240 178.097 176.870 -0.022 0.000 1.125 77 L CA -0.164 54.642 54.840 -0.057 0.000 0.890 77 L CB 0.357 42.400 42.059 -0.026 0.000 1.251 77 L HN 0.795 nan 8.230 nan 0.000 0.445 78 L N 1.988 123.182 121.223 -0.049 0.000 2.187 78 L HA -0.170 4.170 4.340 0.001 0.000 0.213 78 L C 1.563 178.446 176.870 0.022 0.000 1.100 78 L CA 1.453 56.261 54.840 -0.053 0.000 0.765 78 L CB -0.159 41.850 42.059 -0.083 0.000 0.904 78 L HN 0.667 nan 8.230 nan 0.000 0.437 79 E N -0.834 119.412 120.200 0.077 0.000 2.526 79 E HA 0.259 4.609 4.350 0.001 0.000 0.208 79 E C 0.949 177.700 176.600 0.252 0.000 0.997 79 E CA 0.300 56.832 56.400 0.220 0.000 0.961 79 E CB 0.692 30.585 29.700 0.321 0.000 1.030 79 E HN 0.405 nan 8.360 nan 0.000 0.483 80 G N 1.990 110.839 108.800 0.082 0.000 2.642 80 G HA2 -0.283 3.677 3.960 0.001 0.000 0.231 80 G HA3 -0.283 3.677 3.960 0.001 0.000 0.231 80 G C -0.356 174.477 174.900 -0.111 0.000 1.338 80 G CA -0.231 44.873 45.100 0.007 0.000 0.883 80 G HN 0.265 nan 8.290 nan 0.000 0.570 81 F N -1.920 117.935 119.950 -0.159 0.000 2.458 81 F HA 0.806 5.334 4.527 0.001 0.000 0.330 81 F C 0.628 176.398 175.800 -0.050 0.000 1.082 81 F CA -1.474 56.375 58.000 -0.252 0.000 0.995 81 F CB 1.013 39.951 39.000 -0.104 0.000 1.170 81 F HN 0.197 nan 8.300 nan 0.000 0.478 82 F N -0.283 119.741 119.950 0.123 0.000 2.754 82 F HA 0.234 4.762 4.527 0.001 0.000 0.297 82 F C 0.420 176.276 175.800 0.093 0.000 1.122 82 F CA -0.313 57.712 58.000 0.043 0.000 1.400 82 F CB -0.184 38.848 39.000 0.053 0.000 1.117 82 F HN 0.528 nan 8.300 nan 0.000 0.587 83 D N -0.649 119.962 120.400 0.352 0.000 2.964 83 D HA 0.423 5.063 4.640 0.001 0.000 0.234 83 D C 0.735 177.243 176.300 0.346 0.000 1.223 83 D CA -0.057 54.110 54.000 0.278 0.000 0.889 83 D CB 2.539 43.454 40.800 0.191 0.000 1.609 83 D HN -0.008 nan 8.370 nan 0.000 0.523 84 A N 3.803 126.788 122.820 0.276 0.000 2.019 84 A HA -0.156 4.165 4.320 0.001 0.000 0.219 84 A C 1.734 179.359 177.584 0.069 0.000 1.164 84 A CA 1.075 53.248 52.037 0.225 0.000 0.644 84 A CB -0.182 18.914 19.000 0.161 0.000 0.805 84 A HN 0.627 nan 8.150 nan 0.000 0.449 85 R N -0.152 120.388 120.500 0.067 0.000 2.339 85 R HA -0.025 4.315 4.340 0.001 0.000 0.199 85 R C 0.345 176.641 176.300 -0.007 0.000 1.018 85 R CA 0.836 56.948 56.100 0.021 0.000 1.036 85 R CB -0.100 30.220 30.300 0.033 0.000 0.899 85 R HN 0.454 nan 8.270 nan 0.000 0.473 86 D N 0.525 120.918 120.400 -0.011 0.000 2.327 86 D HA -0.003 4.638 4.640 0.001 0.000 0.205 86 D C 1.838 178.036 176.300 -0.170 0.000 0.989 86 D CA 0.361 54.332 54.000 -0.048 0.000 0.873 86 D CB 0.158 40.970 40.800 0.020 0.000 0.955 86 D HN 0.163 nan 8.370 nan 0.000 0.515 87 L N 1.133 122.176 121.223 -0.300 0.000 2.081 87 L HA -0.170 4.170 4.340 0.001 0.000 0.212 87 L C -0.515 176.218 176.870 -0.229 0.000 1.080 87 L CA 1.508 56.119 54.840 -0.381 0.000 0.754 87 L CB -1.476 40.351 42.059 -0.388 0.000 0.893 87 L HN 0.061 nan 8.230 nan 0.000 0.433 88 P HA -0.091 nan 4.420 nan 0.000 0.219 88 P C 1.599 178.813 177.300 -0.144 0.000 1.150 88 P CA 1.236 64.255 63.100 -0.136 0.000 0.814 88 P CB -0.000 31.641 31.700 -0.097 0.000 0.787 89 T N -0.362 114.118 114.554 -0.123 0.000 2.770 89 T HA -0.028 4.323 4.350 0.001 0.000 0.263 89 T C 1.764 176.350 174.700 -0.190 0.000 1.039 89 T CA 0.910 62.936 62.100 -0.124 0.000 1.142 89 T CB -0.865 67.976 68.868 -0.045 0.000 0.868 89 T HN 0.023 nan 8.240 nan 0.000 0.435 90 I N 1.227 121.727 120.570 -0.116 0.000 2.194 90 I HA -0.233 3.938 4.170 0.001 0.000 0.246 90 I C 2.741 178.733 176.117 -0.208 0.000 1.093 90 I CA 1.266 62.525 61.300 -0.068 0.000 1.355 90 I CB -0.411 37.578 38.000 -0.019 0.000 1.046 90 I HN 0.251 nan 8.210 nan 0.000 0.413 91 S N 0.419 115.980 115.700 -0.231 0.000 2.357 91 S HA -0.111 4.359 4.470 0.001 0.000 0.221 91 S C 2.219 176.561 174.600 -0.429 0.000 1.031 91 S CA 1.216 59.257 58.200 -0.265 0.000 0.982 91 S CB -0.233 62.841 63.200 -0.210 0.000 0.853 91 S HN 0.445 nan 8.310 nan 0.000 0.458 92 A N 0.915 123.510 122.820 -0.374 0.000 1.930 92 A HA -0.012 4.308 4.320 0.001 0.000 0.217 92 A C 2.146 179.444 177.584 -0.476 0.000 1.175 92 A CA 1.207 53.011 52.037 -0.389 0.000 0.627 92 A CB -0.505 18.360 19.000 -0.224 0.000 0.815 92 A HN 0.598 nan 8.150 nan 0.000 0.443 93 Q N -1.048 118.425 119.800 -0.546 0.000 2.444 93 Q HA -0.001 4.339 4.340 0.001 0.000 0.206 93 Q C -0.626 175.061 176.000 -0.520 0.000 0.948 93 Q CA 0.520 55.916 55.803 -0.677 0.000 0.946 93 Q CB -0.187 27.668 28.738 -1.473 0.000 1.027 93 Q HN 0.878 nan 8.270 nan 0.000 0.513 94 H N -1.315 117.559 119.070 -0.326 0.000 2.756 94 H HA -0.159 4.397 4.556 0.001 0.000 0.315 94 H C -0.931 174.460 175.328 0.105 0.000 1.210 94 H CA 0.376 56.385 56.048 -0.064 0.000 1.150 94 H CB -2.553 27.205 29.762 -0.008 0.000 1.463 94 H HN 0.205 nan 8.280 nan 0.000 0.427 95 F N 0.345 120.377 119.950 0.136 0.000 2.394 95 F HA 0.302 4.829 4.527 0.001 0.000 0.340 95 F C 1.387 177.346 175.800 0.265 0.000 1.105 95 F CA -0.804 57.270 58.000 0.124 0.000 1.124 95 F CB 0.888 39.918 39.000 0.050 0.000 1.145 95 F HN 0.261 nan 8.300 nan 0.000 0.505 96 H N 0.833 120.067 119.070 0.274 0.000 2.467 96 H HA 0.315 4.871 4.556 0.001 0.000 0.331 96 H C -0.240 175.210 175.328 0.203 0.000 1.120 96 H CA -0.686 55.491 56.048 0.215 0.000 1.270 96 H CB 2.159 32.062 29.762 0.234 0.000 1.466 96 H HN 0.453 nan 8.280 nan 0.000 0.504 97 T N 0.861 115.618 114.554 0.339 0.000 2.906 97 T HA 0.585 4.936 4.350 0.001 0.000 0.295 97 T C -0.816 174.063 174.700 0.298 0.000 1.075 97 T CA -0.596 61.673 62.100 0.282 0.000 1.005 97 T CB 1.190 70.243 68.868 0.308 0.000 1.136 97 T HN 0.715 nan 8.240 nan 0.000 0.498 98 A N 1.956 124.912 122.820 0.226 0.000 2.279 98 A HA 0.769 5.089 4.320 0.001 0.000 0.303 98 A C -0.848 176.835 177.584 0.164 0.000 1.108 98 A CA -0.477 51.693 52.037 0.220 0.000 0.830 98 A CB 0.780 19.877 19.000 0.162 0.000 1.106 98 A HN 0.738 nan 8.150 nan 0.000 0.493 99 V N 2.182 122.196 119.914 0.166 0.000 2.488 99 V HA 0.328 4.448 4.120 0.001 0.000 0.293 99 V C -0.126 176.035 176.094 0.112 0.000 1.027 99 V CA -0.163 62.201 62.300 0.106 0.000 0.862 99 V CB 1.042 33.018 31.823 0.256 0.000 1.008 99 V HN 1.163 nan 8.190 nan 0.000 0.428 100 H N 2.026 121.127 119.070 0.051 0.000 3.046 100 H HA 0.379 4.936 4.556 0.001 0.000 0.262 100 H C 0.340 175.607 175.328 -0.102 0.000 1.044 100 H CA 0.012 56.003 56.048 -0.095 0.000 1.209 100 H CB 0.295 30.013 29.762 -0.073 0.000 1.507 100 H HN 0.606 nan 8.280 nan 0.000 0.507 101 N N -0.528 118.214 118.700 0.070 0.000 2.629 101 N HA 0.106 4.847 4.740 0.001 0.000 0.279 101 N C 0.773 176.475 175.510 0.321 0.000 1.344 101 N CA -0.628 52.544 53.050 0.203 0.000 0.789 101 N CB 1.441 40.021 38.487 0.156 0.000 1.508 101 N HN 0.004 nan 8.380 nan 0.000 0.516 102 E N 0.131 120.484 120.200 0.254 0.000 2.077 102 E HA -0.183 4.168 4.350 0.001 0.000 0.193 102 E C 0.909 177.545 176.600 0.060 0.000 0.989 102 E CA 1.731 58.226 56.400 0.159 0.000 0.800 102 E CB -0.157 29.612 29.700 0.115 0.000 0.746 102 E HN 0.674 nan 8.360 nan 0.000 0.452 103 E N 0.384 120.609 120.200 0.041 0.000 2.058 103 E HA -0.231 4.120 4.350 0.001 0.000 0.194 103 E C 2.251 178.853 176.600 0.003 0.000 0.997 103 E CA 1.860 58.271 56.400 0.018 0.000 0.801 103 E CB -0.203 29.502 29.700 0.008 0.000 0.746 103 E HN 0.406 nan 8.360 nan 0.000 0.450 104 Q N -0.205 119.531 119.800 -0.107 0.000 2.050 104 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 104 Q C 2.272 178.333 176.000 0.101 0.000 0.980 104 Q CA 1.144 56.840 55.803 -0.179 0.000 0.840 104 Q CB -0.228 28.180 28.738 -0.550 0.000 0.898 104 Q HN 0.204 nan 8.270 nan 0.000 0.424 105 L N 0.770 121.996 121.223 0.005 0.000 2.017 105 L HA -0.096 4.245 4.340 0.001 0.000 0.208 105 L C 2.176 179.004 176.870 -0.071 0.000 1.073 105 L CA 2.153 56.924 54.840 -0.115 0.000 0.745 105 L CB -0.887 40.893 42.059 -0.466 0.000 0.894 105 L HN 0.127 nan 8.230 nan 0.000 0.432 106 A N -0.566 122.230 122.820 -0.040 0.000 1.972 106 A HA -0.060 4.261 4.320 0.001 0.000 0.219 106 A C 2.436 180.032 177.584 0.020 0.000 1.169 106 A CA 1.686 53.712 52.037 -0.019 0.000 0.635 106 A CB -1.080 17.919 19.000 -0.002 0.000 0.810 106 A HN 0.593 nan 8.150 nan 0.000 0.446 107 A N -0.461 122.407 122.820 0.080 0.000 1.877 107 A HA -0.020 4.301 4.320 0.001 0.000 0.216 107 A C 1.966 179.587 177.584 0.063 0.000 1.186 107 A CA 1.613 53.720 52.037 0.115 0.000 0.620 107 A CB -0.548 18.611 19.000 0.265 0.000 0.822 107 A HN 0.380 nan 8.150 nan 0.000 0.443 108 L N 0.335 121.607 121.223 0.082 0.000 2.081 108 L HA -0.192 4.149 4.340 0.001 0.000 0.212 108 L C 2.338 179.186 176.870 -0.037 0.000 1.080 108 L CA 2.032 56.876 54.840 0.007 0.000 0.754 108 L CB -1.303 40.769 42.059 0.021 0.000 0.893 108 L HN 0.533 nan 8.230 nan 0.000 0.433 109 E N -0.590 119.586 120.200 -0.040 0.000 2.107 109 E HA -0.174 4.176 4.350 0.001 0.000 0.191 109 E C 1.422 177.997 176.600 -0.041 0.000 0.982 109 E CA 1.199 57.566 56.400 -0.053 0.000 0.809 109 E CB 0.074 29.737 29.700 -0.062 0.000 0.756 109 E HN 0.662 nan 8.360 nan 0.000 0.459 110 E N 0.425 120.608 120.200 -0.027 0.000 2.538 110 E HA 0.311 4.662 4.350 0.001 0.000 0.207 110 E C 0.316 176.900 176.600 -0.027 0.000 1.002 110 E CA -0.228 56.157 56.400 -0.024 0.000 0.952 110 E CB 0.612 30.303 29.700 -0.015 0.000 1.031 110 E HN 0.001 nan 8.360 nan 0.000 0.476 111 A N 1.838 124.637 122.820 -0.035 0.000 2.327 111 A HA 0.387 4.707 4.320 0.001 0.000 0.255 111 A C 0.311 177.864 177.584 -0.051 0.000 1.099 111 A CA -0.073 51.936 52.037 -0.046 0.000 0.801 111 A CB 0.482 19.440 19.000 -0.070 0.000 1.062 111 A HN 0.286 nan 8.150 nan 0.000 0.496 112 S N 0.282 115.949 115.700 -0.054 0.000 2.733 112 S HA 0.659 5.129 4.470 0.001 0.000 0.307 112 S C -0.803 173.759 174.600 -0.063 0.000 1.127 112 S CA -0.554 57.615 58.200 -0.052 0.000 1.097 112 S CB 0.170 63.345 63.200 -0.041 0.000 1.003 112 S HN 0.555 nan 8.310 nan 0.000 0.477 113 L N 2.131 123.311 121.223 -0.071 0.000 2.354 113 L HA 0.556 4.896 4.340 0.001 0.000 0.269 113 L C 0.222 177.047 176.870 -0.075 0.000 1.005 113 L CA -1.042 53.747 54.840 -0.084 0.000 0.819 113 L CB 1.523 43.519 42.059 -0.106 0.000 1.311 113 L HN 0.453 nan 8.230 nan 0.000 0.423 114 D N 0.488 120.841 120.400 -0.078 0.000 2.269 114 D HA -0.022 4.618 4.640 0.001 0.000 0.208 114 D C -0.003 176.257 176.300 -0.065 0.000 0.963 114 D CA 1.243 55.204 54.000 -0.065 0.000 0.864 114 D CB 0.445 41.207 40.800 -0.062 0.000 0.936 114 D HN 0.541 nan 8.370 nan 0.000 0.505 115 E N -0.083 120.065 120.200 -0.087 0.000 2.356 115 E HA 0.313 4.663 4.350 0.001 0.000 0.275 115 E C -2.535 174.010 176.600 -0.091 0.000 0.904 115 E CA -1.885 54.467 56.400 -0.080 0.000 0.757 115 E CB 3.105 32.749 29.700 -0.094 0.000 1.232 115 E HN -0.099 nan 8.360 nan 0.000 0.442 116 P HA 0.099 nan 4.420 nan 0.000 0.274 116 P C -0.582 176.665 177.300 -0.088 0.000 1.246 116 P CA -0.430 62.620 63.100 -0.083 0.000 0.795 116 P CB 0.835 32.491 31.700 -0.074 0.000 1.006 117 V N -2.669 117.190 119.914 -0.092 0.000 2.628 117 V HA 0.501 4.621 4.120 0.001 0.000 0.306 117 V C 0.019 176.051 176.094 -0.104 0.000 1.045 117 V CA -0.591 61.661 62.300 -0.080 0.000 0.905 117 V CB 1.173 32.954 31.823 -0.070 0.000 0.997 117 V HN 0.427 nan 8.190 nan 0.000 0.436 118 T N 3.920 118.376 114.554 -0.164 0.000 2.851 118 T HA 0.526 4.876 4.350 0.001 0.000 0.298 118 T C -0.149 174.460 174.700 -0.152 0.000 0.977 118 T CA 0.143 62.058 62.100 -0.307 0.000 1.126 118 T CB 0.892 69.282 68.868 -0.797 0.000 0.916 118 T HN 0.705 nan 8.240 nan 0.000 0.529 119 V N 3.720 123.541 119.914 -0.155 0.000 2.823 119 V HA 0.538 4.659 4.120 0.001 0.000 0.312 119 V C -1.240 174.804 176.094 -0.084 0.000 1.072 119 V CA -1.010 61.286 62.300 -0.008 0.000 0.937 119 V CB 2.228 34.059 31.823 0.014 0.000 1.013 119 V HN 0.915 nan 8.190 nan 0.000 0.430 120 W N 4.006 125.328 121.300 0.036 0.000 2.463 120 W HA 0.634 5.295 4.660 0.001 0.000 0.316 120 W C 0.247 176.828 176.519 0.103 0.000 1.004 120 W CA -0.354 57.023 57.345 0.054 0.000 1.309 120 W CB 1.632 31.107 29.460 0.024 0.000 1.288 120 W HN 0.487 nan 8.180 nan 0.000 0.423 124 D N 2.148 122.474 120.400 -0.124 0.000 2.352 124 D HA 0.397 5.038 4.640 0.001 0.000 0.245 124 D C 0.807 177.041 176.300 -0.111 0.000 1.224 124 D CA 0.655 54.589 54.000 -0.110 0.000 0.879 124 D CB 1.157 41.908 40.800 -0.082 0.000 1.057 124 D HN 0.657 nan 8.370 nan 0.000 0.491 125 T N 0.369 114.862 114.554 -0.102 0.000 3.092 125 T HA 0.444 4.795 4.350 0.001 0.000 0.258 125 T C 1.199 175.821 174.700 -0.131 0.000 1.031 125 T CA 0.142 62.206 62.100 -0.061 0.000 0.925 125 T CB 0.597 69.490 68.868 0.041 0.000 1.036 125 T HN 0.452 nan 8.240 nan 0.000 0.544 126 G N 1.100 109.709 108.800 -0.320 0.000 3.465 126 G HA2 -0.107 3.854 3.960 0.001 0.000 0.219 126 G HA3 -0.107 3.854 3.960 0.001 0.000 0.219 126 G C 0.709 175.268 174.900 -0.568 0.000 0.984 126 G CA 0.215 45.045 45.100 -0.450 0.000 0.864 126 G HN 0.322 nan 8.290 nan 0.000 0.485 127 M N 0.853 120.238 119.600 -0.359 0.000 2.296 127 M HA 0.177 4.658 4.480 0.001 0.000 0.265 127 M C 1.137 177.340 176.300 -0.162 0.000 1.064 127 M CA 1.766 56.942 55.300 -0.206 0.000 1.109 127 M CB -0.435 32.101 32.600 -0.107 0.000 1.396 127 M HN 0.334 nan 8.290 nan 0.000 0.430 128 H N -0.319 118.728 119.070 -0.039 0.000 2.713 128 H HA -0.205 4.352 4.556 0.000 0.000 0.311 128 H C 0.931 176.224 175.328 -0.059 0.000 1.175 128 H CA 1.244 57.262 56.048 -0.049 0.000 1.143 128 H CB -1.552 28.186 29.762 -0.041 0.000 1.434 128 H HN 0.590 nan 8.280 nan 0.000 0.418 129 R N -0.335 120.160 120.500 -0.008 0.000 2.055 129 R HA 0.354 4.694 4.340 0.001 0.000 0.190 129 R C 0.294 176.531 176.300 -0.105 0.000 1.443 129 R CA 0.121 56.195 56.100 -0.044 0.000 1.188 129 R CB 0.830 31.104 30.300 -0.044 0.000 1.068 129 R HN 0.145 nan 8.270 nan 0.000 0.475 130 L N -0.027 121.110 121.223 -0.143 0.000 2.323 130 L HA 0.598 4.938 4.340 0.001 0.000 0.265 130 L C -0.494 176.271 176.870 -0.174 0.000 1.012 130 L CA -0.416 54.264 54.840 -0.266 0.000 0.820 130 L CB 2.275 44.107 42.059 -0.379 0.000 1.334 130 L HN 0.721 nan 8.230 nan 0.000 0.427 131 G N 0.479 109.180 108.800 -0.165 0.000 2.484 131 G HA2 0.010 3.970 3.960 0.001 0.000 0.685 131 G HA3 0.010 3.970 3.960 0.001 0.000 0.685 131 G C -1.425 173.385 174.900 -0.150 0.000 1.294 131 G CA -1.056 43.983 45.100 -0.102 0.000 0.879 131 G HN 0.373 nan 8.290 nan 0.000 0.646 132 V N 1.966 121.725 119.914 -0.259 0.000 2.530 132 V HA 0.401 4.521 4.120 0.001 0.000 0.282 132 V C 1.338 177.295 176.094 -0.228 0.000 1.048 132 V CA -0.314 61.783 62.300 -0.339 0.000 0.997 132 V CB 1.103 32.538 31.823 -0.646 0.000 0.987 132 V HN 0.751 nan 8.190 nan 0.000 0.477 133 R N 4.925 125.339 120.500 -0.142 0.000 2.594 133 R HA 0.157 4.497 4.340 0.001 0.000 0.272 133 R C -1.530 174.700 176.300 -0.116 0.000 1.074 133 R CA -1.281 54.768 56.100 -0.085 0.000 1.105 133 R CB 0.148 30.433 30.300 -0.025 0.000 1.008 133 R HN 0.449 nan 8.270 nan 0.000 0.472 134 P HA -0.241 nan 4.420 nan 0.000 0.218 134 P C 0.329 177.601 177.300 -0.047 0.000 1.154 134 P CA 1.514 64.554 63.100 -0.101 0.000 0.872 134 P CB 0.202 31.880 31.700 -0.037 0.000 0.790 135 E N -1.810 118.381 120.200 -0.016 0.000 2.502 135 E HA -0.085 4.266 4.350 0.001 0.000 0.194 135 E C 1.296 177.911 176.600 0.026 0.000 1.062 135 E CA 0.332 56.739 56.400 0.013 0.000 0.867 135 E CB -0.023 29.686 29.700 0.015 0.000 0.888 135 E HN 0.223 nan 8.360 nan 0.000 0.510 136 Q N -1.682 118.125 119.800 0.012 0.000 2.245 136 Q HA 0.263 4.603 4.340 0.001 0.000 0.236 136 Q C 1.452 177.503 176.000 0.084 0.000 0.842 136 Q CA 0.399 56.234 55.803 0.053 0.000 0.945 136 Q CB 0.738 29.500 28.738 0.041 0.000 1.122 136 Q HN 0.185 nan 8.270 nan 0.000 0.506 137 A N 0.555 123.370 122.820 -0.009 0.000 1.933 137 A HA -0.199 4.121 4.320 0.001 0.000 0.218 137 A C 1.948 179.707 177.584 0.291 0.000 1.175 137 A CA 1.759 53.769 52.037 -0.044 0.000 0.628 137 A CB -0.187 18.500 19.000 -0.520 0.000 0.814 137 A HN 0.251 nan 8.150 nan 0.000 0.444 138 E N 0.076 120.465 120.200 0.316 0.000 2.072 138 E HA 0.006 4.357 4.350 0.001 0.000 0.191 138 E C 2.038 178.861 176.600 0.371 0.000 0.985 138 E CA 1.375 58.010 56.400 0.391 0.000 0.801 138 E CB -0.381 29.459 29.700 0.234 0.000 0.750 138 E HN 0.476 nan 8.360 nan 0.000 0.452 139 A N -0.343 122.647 122.820 0.284 0.000 1.897 139 A HA -0.090 4.230 4.320 0.001 0.000 0.215 139 A C 2.135 179.897 177.584 0.297 0.000 1.181 139 A CA 1.136 53.321 52.037 0.248 0.000 0.620 139 A CB -0.841 18.261 19.000 0.170 0.000 0.821 139 A HN 0.411 nan 8.150 nan 0.000 0.443 140 F N -0.870 119.182 119.950 0.169 0.000 2.102 140 F HA -0.175 4.353 4.527 0.001 0.000 0.298 140 F C 2.152 178.053 175.800 0.169 0.000 1.105 140 F CA 1.908 59.990 58.000 0.136 0.000 1.239 140 F CB -0.550 38.512 39.000 0.105 0.000 0.991 140 F HN 0.395 nan 8.300 nan 0.000 0.474 141 Y N -0.142 120.433 120.300 0.458 0.000 2.128 141 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 141 Y C 2.750 178.750 175.900 0.166 0.000 1.154 141 Y CA 2.414 60.727 58.100 0.355 0.000 1.149 141 Y CB -1.066 37.666 38.460 0.453 0.000 0.976 141 Y HN 0.267 nan 8.280 nan 0.000 0.505 142 H N 0.181 119.397 119.070 0.242 0.000 2.387 142 H HA -0.099 4.457 4.556 0.001 0.000 0.299 142 H C 2.215 177.502 175.328 -0.069 0.000 1.099 142 H CA 1.991 58.084 56.048 0.076 0.000 1.315 142 H CB -0.056 29.782 29.762 0.127 0.000 1.380 142 H HN 0.266 nan 8.280 nan 0.000 0.513 143 R N -0.309 120.135 120.500 -0.093 0.000 2.115 143 R HA -0.072 4.268 4.340 0.001 0.000 0.230 143 R C 2.297 178.432 176.300 -0.276 0.000 1.111 143 R CA 1.247 57.236 56.100 -0.185 0.000 0.976 143 R CB -0.144 30.048 30.300 -0.180 0.000 0.870 143 R HN 0.379 nan 8.270 nan 0.000 0.445 144 L N 0.298 121.335 121.223 -0.311 0.000 2.156 144 L HA -0.103 4.237 4.340 0.001 0.000 0.208 144 L C 2.269 178.937 176.870 -0.337 0.000 1.095 144 L CA 1.417 56.077 54.840 -0.299 0.000 0.770 144 L CB -0.511 41.390 42.059 -0.264 0.000 0.914 144 L HN 0.300 nan 8.230 nan 0.000 0.439 145 T N -4.125 110.158 114.554 -0.452 0.000 3.118 145 T HA -0.067 4.283 4.350 0.001 0.000 0.260 145 T C 1.560 176.073 174.700 -0.310 0.000 1.139 145 T CA 0.413 62.279 62.100 -0.390 0.000 1.085 145 T CB 0.013 68.636 68.868 -0.409 0.000 0.934 145 T HN 0.192 nan 8.240 nan 0.000 0.518 146 Q N -0.143 119.464 119.800 -0.321 0.000 2.282 146 Q HA 0.295 4.636 4.340 0.001 0.000 0.206 146 Q C 0.382 176.286 176.000 -0.160 0.000 0.878 146 Q CA -0.165 55.500 55.803 -0.230 0.000 0.944 146 Q CB -0.155 28.445 28.738 -0.229 0.000 1.100 146 Q HN 0.519 nan 8.270 nan 0.000 0.509 147 C N 2.175 121.375 119.300 -0.167 0.000 2.527 147 C HA 0.206 4.666 4.460 0.001 0.000 0.396 147 C C 1.710 176.635 174.990 -0.110 0.000 1.289 147 C CA -0.487 58.455 59.018 -0.128 0.000 2.047 147 C CB 0.542 28.205 27.740 -0.129 0.000 2.568 147 C HN 0.266 nan 8.230 nan 0.000 0.573 148 K N 2.162 122.509 120.400 -0.088 0.000 2.305 148 K HA 0.004 4.324 4.320 0.001 0.000 0.199 148 K C 1.141 177.694 176.600 -0.078 0.000 1.047 148 K CA 0.858 57.099 56.287 -0.077 0.000 0.976 148 K CB -0.061 32.401 32.500 -0.063 0.000 0.765 148 K HN 0.607 nan 8.250 nan 0.000 0.474 149 N N 0.675 119.326 118.700 -0.082 0.000 2.398 149 N HA -0.016 4.724 4.740 0.001 0.000 0.188 149 N C -0.160 175.296 175.510 -0.090 0.000 1.122 149 N CA 0.186 53.185 53.050 -0.084 0.000 0.866 149 N CB 0.648 39.085 38.487 -0.084 0.000 0.970 149 N HN -0.128 nan 8.380 nan 0.000 0.462 150 V N 1.501 121.357 119.914 -0.097 0.000 2.370 150 V HA 0.244 4.365 4.120 0.001 0.000 0.283 150 V C 0.569 176.594 176.094 -0.115 0.000 1.023 150 V CA -0.940 61.296 62.300 -0.107 0.000 0.857 150 V CB 2.128 33.879 31.823 -0.121 0.000 0.985 150 V HN 0.009 nan 8.190 nan 0.000 0.443 151 R N 4.422 124.851 120.500 -0.118 0.000 2.288 151 R HA 0.193 4.533 4.340 0.001 0.000 0.330 151 R C -0.062 176.156 176.300 -0.137 0.000 1.069 151 R CA -0.502 55.529 56.100 -0.115 0.000 0.941 151 R CB 0.391 30.624 30.300 -0.113 0.000 0.998 151 R HN 0.649 nan 8.270 nan 0.000 0.452 152 Q N 4.429 124.156 119.800 -0.121 0.000 2.394 152 Q HA 0.203 4.544 4.340 0.001 0.000 0.248 152 Q C -1.742 174.190 176.000 -0.114 0.000 0.992 152 Q CA -1.279 54.448 55.803 -0.126 0.000 0.888 152 Q CB 0.485 29.159 28.738 -0.107 0.000 1.257 152 Q HN 0.609 nan 8.270 nan 0.000 0.462 153 P HA 0.239 nan 4.420 nan 0.000 0.278 153 P C -0.650 176.542 177.300 -0.179 0.000 1.266 153 P CA -0.540 62.484 63.100 -0.125 0.000 0.807 153 P CB 0.775 32.424 31.700 -0.084 0.000 1.094 154 V N 2.695 122.506 119.914 -0.171 0.000 2.508 154 V HA 0.098 4.218 4.120 0.001 0.000 0.281 154 V C 0.835 176.847 176.094 -0.136 0.000 1.041 154 V CA -0.332 61.857 62.300 -0.185 0.000 1.016 154 V CB -0.152 31.501 31.823 -0.283 0.000 0.984 154 V HN 0.524 nan 8.190 nan 0.000 0.478 155 N N 4.559 123.064 118.700 -0.324 0.000 2.495 155 N HA 0.576 5.316 4.740 0.001 0.000 0.280 155 N C -0.636 174.834 175.510 -0.067 0.000 1.168 155 N CA -0.387 52.369 53.050 -0.490 0.000 0.978 155 N CB 2.123 39.670 38.487 -1.567 0.000 1.191 155 N HN 0.473 nan 8.380 nan 0.000 0.497 156 I N 0.748 121.396 120.570 0.130 0.000 2.418 156 I HA 0.318 4.488 4.170 0.001 0.000 0.287 156 I C -0.302 176.202 176.117 0.644 0.000 1.008 156 I CA -0.829 60.692 61.300 0.368 0.000 1.104 156 I CB 2.004 40.117 38.000 0.187 0.000 1.264 156 I HN 0.021 nan 8.210 nan 0.000 0.438 157 V N 5.103 125.365 119.914 0.580 0.000 2.864 157 V HA 0.809 4.929 4.120 0.001 0.000 0.314 157 V C -0.617 175.638 176.094 0.268 0.000 1.073 157 V CA 0.025 62.570 62.300 0.408 0.000 0.956 157 V CB 2.364 34.300 31.823 0.188 0.000 1.023 157 V HN 0.836 nan 8.190 nan 0.000 0.435 158 S N 2.591 118.328 115.700 0.061 0.000 2.643 158 S HA 0.677 5.147 4.470 0.001 0.000 0.270 158 S C -2.043 172.454 174.600 -0.172 0.000 1.166 158 S CA -0.460 57.710 58.200 -0.048 0.000 0.815 158 S CB 1.641 64.818 63.200 -0.037 0.000 1.139 158 S HN 1.093 nan 8.310 nan 0.000 0.472 159 H N 0.201 119.084 119.070 -0.311 0.000 2.894 159 H HA 0.577 5.134 4.556 0.001 0.000 0.367 159 H C -1.499 173.661 175.328 -0.281 0.000 1.144 159 H CA -0.579 55.271 56.048 -0.329 0.000 1.180 159 H CB 0.814 30.476 29.762 -0.167 0.000 1.758 159 H HN 0.502 nan 8.280 nan 0.000 0.541 160 F N 2.319 121.987 119.950 -0.468 0.000 2.399 160 F HA 0.370 4.898 4.527 0.001 0.000 0.342 160 F C 1.278 176.812 175.800 -0.444 0.000 1.106 160 F CA 0.103 57.849 58.000 -0.424 0.000 1.196 160 F CB 1.392 40.152 39.000 -0.400 0.000 1.163 160 F HN 0.731 nan 8.300 nan 0.000 0.547 161 A N 3.068 125.846 122.820 -0.070 0.000 2.115 161 A HA 0.212 4.533 4.320 0.001 0.000 0.211 161 A C 1.036 178.562 177.584 -0.097 0.000 1.169 161 A CA 0.201 52.175 52.037 -0.105 0.000 0.787 161 A CB 0.137 19.087 19.000 -0.085 0.000 0.858 161 A HN 0.806 nan 8.150 nan 0.000 0.474 162 R N -1.134 119.297 120.500 -0.114 0.000 2.648 162 R HA 0.340 4.681 4.340 0.001 0.000 0.341 162 R C 0.754 176.969 176.300 -0.140 0.000 1.154 162 R CA 0.468 56.507 56.100 -0.102 0.000 1.228 162 R CB 0.462 30.713 30.300 -0.082 0.000 1.311 162 R HN 0.262 nan 8.270 nan 0.000 0.659 163 A N 1.238 123.954 122.820 -0.174 0.000 2.066 163 A HA -0.146 4.174 4.320 0.001 0.000 0.218 163 A C 1.457 179.140 177.584 0.164 0.000 1.157 163 A CA 1.339 53.259 52.037 -0.196 0.000 0.670 163 A CB -0.084 18.778 19.000 -0.230 0.000 0.804 163 A HN 0.435 nan 8.150 nan 0.000 0.453 164 D N -0.086 120.371 120.400 0.096 0.000 2.336 164 D HA -0.018 4.622 4.640 0.001 0.000 0.229 164 D C -0.062 176.301 176.300 0.105 0.000 1.061 164 D CA 0.266 54.338 54.000 0.119 0.000 0.875 164 D CB -0.256 40.600 40.800 0.093 0.000 0.904 164 D HN 0.540 nan 8.370 nan 0.000 0.525 165 E N 1.284 121.550 120.200 0.109 0.000 3.303 165 E HA 0.132 4.483 4.350 0.001 0.000 0.215 165 E C -1.831 174.860 176.600 0.151 0.000 1.181 165 E CA -1.578 54.875 56.400 0.089 0.000 0.998 165 E CB 1.510 31.235 29.700 0.042 0.000 1.312 165 E HN 0.058 nan 8.360 nan 0.000 0.412 166 P HA -0.216 nan 4.420 nan 0.000 0.220 166 P C 0.735 178.122 177.300 0.145 0.000 1.144 166 P CA 1.116 64.348 63.100 0.220 0.000 0.800 166 P CB 0.320 31.992 31.700 -0.046 0.000 0.772 167 K N -0.515 119.934 120.400 0.082 0.000 2.296 167 K HA 0.013 4.333 4.320 0.001 0.000 0.200 167 K C 1.291 177.925 176.600 0.058 0.000 1.048 167 K CA 0.497 56.817 56.287 0.054 0.000 0.966 167 K CB -0.334 32.183 32.500 0.029 0.000 0.754 167 K HN 0.348 nan 8.250 nan 0.000 0.466 168 C N -0.770 118.567 119.300 0.061 0.000 2.405 168 C HA 0.572 5.032 4.460 0.001 0.000 0.365 168 C C 1.495 176.509 174.990 0.039 0.000 1.233 168 C CA -1.114 57.926 59.018 0.036 0.000 2.230 168 C CB 0.652 28.401 27.740 0.015 0.000 2.443 168 C HN 0.397 nan 8.230 nan 0.000 0.556 169 G N 0.987 109.799 108.800 0.021 0.000 3.332 169 G HA2 0.382 4.342 3.960 0.001 0.000 0.242 169 G HA3 0.382 4.342 3.960 0.001 0.000 0.242 169 G C 1.129 176.000 174.900 -0.049 0.000 1.276 169 G CA 0.581 45.686 45.100 0.009 0.000 0.988 169 G HN 1.291 nan 8.290 nan 0.000 0.517 170 A N 0.493 123.264 122.820 -0.082 0.000 1.858 170 A HA -0.051 4.270 4.320 0.001 0.000 0.216 170 A C 2.520 179.967 177.584 -0.229 0.000 1.190 170 A CA 2.296 54.259 52.037 -0.123 0.000 0.617 170 A CB -0.789 18.141 19.000 -0.117 0.000 0.827 170 A HN 0.288 nan 8.150 nan 0.000 0.443 171 T N 0.104 114.381 114.554 -0.462 0.000 2.746 171 T HA -0.127 4.223 4.350 0.001 0.000 0.267 171 T C 1.772 176.132 174.700 -0.568 0.000 1.039 171 T CA 1.855 63.426 62.100 -0.881 0.000 1.142 171 T CB -0.312 67.403 68.868 -1.922 0.000 0.866 171 T HN 0.606 nan 8.240 nan 0.000 0.444 172 E N 1.050 121.040 120.200 -0.349 0.000 2.153 172 E HA -0.055 4.296 4.350 0.001 0.000 0.194 172 E C 2.226 178.810 176.600 -0.026 0.000 0.988 172 E CA 0.929 57.268 56.400 -0.101 0.000 0.811 172 E CB -0.112 29.601 29.700 0.021 0.000 0.746 172 E HN 0.448 nan 8.360 nan 0.000 0.466 173 K N 0.359 120.735 120.400 -0.040 0.000 2.057 173 K HA -0.099 4.221 4.320 0.001 0.000 0.206 173 K C 2.221 178.844 176.600 0.039 0.000 1.050 173 K CA 1.121 57.412 56.287 0.007 0.000 0.935 173 K CB -0.047 32.451 32.500 -0.004 0.000 0.715 173 K HN 0.161 nan 8.250 nan 0.000 0.439 174 Q N 0.389 120.209 119.800 0.034 0.000 2.079 174 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 174 Q C 2.043 178.165 176.000 0.202 0.000 0.974 174 Q CA 0.834 56.702 55.803 0.108 0.000 0.840 174 Q CB -0.058 28.784 28.738 0.174 0.000 0.898 174 Q HN 0.133 nan 8.270 nan 0.000 0.430 175 L N 0.681 122.034 121.223 0.217 0.000 2.046 175 L HA -0.119 4.222 4.340 0.001 0.000 0.208 175 L C 2.262 179.300 176.870 0.279 0.000 1.077 175 L CA 1.863 56.884 54.840 0.302 0.000 0.747 175 L CB -1.247 40.948 42.059 0.227 0.000 0.896 175 L HN 0.140 nan 8.230 nan 0.000 0.432 176 A N -0.546 122.380 122.820 0.177 0.000 1.902 176 A HA -0.191 4.129 4.320 0.001 0.000 0.217 176 A C 2.294 179.967 177.584 0.148 0.000 1.181 176 A CA 1.907 54.032 52.037 0.146 0.000 0.623 176 A CB -0.645 18.412 19.000 0.096 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.443 177 I N -2.182 118.476 120.570 0.146 0.000 2.252 177 I HA -0.184 3.987 4.170 0.001 0.000 0.245 177 I C 2.338 178.562 176.117 0.178 0.000 1.102 177 I CA 1.287 62.665 61.300 0.130 0.000 1.385 177 I CB -0.339 37.718 38.000 0.093 0.000 1.064 177 I HN 0.405 nan 8.210 nan 0.000 0.414 178 F N 2.317 122.309 119.950 0.071 0.000 2.102 178 F HA -0.235 4.292 4.527 0.001 0.000 0.298 178 F C 2.415 178.255 175.800 0.067 0.000 1.105 178 F CA 1.733 59.772 58.000 0.065 0.000 1.239 178 F CB -0.417 38.611 39.000 0.047 0.000 0.991 178 F HN 0.074 nan 8.300 nan 0.000 0.474 179 N N -0.297 118.527 118.700 0.208 0.000 2.120 179 N HA -0.150 4.590 4.740 0.001 0.000 0.188 179 N C 1.798 177.307 175.510 -0.002 0.000 1.024 179 N CA 2.003 55.107 53.050 0.089 0.000 0.852 179 N CB -0.833 37.775 38.487 0.202 0.000 1.003 179 N HN 0.309 nan 8.380 nan 0.000 0.424 180 T N 0.763 115.344 114.554 0.045 0.000 2.746 180 T HA -0.111 4.239 4.350 0.001 0.000 0.267 180 T C 1.659 176.355 174.700 -0.008 0.000 1.039 180 T CA 0.748 62.863 62.100 0.025 0.000 1.142 180 T CB -0.390 68.512 68.868 0.058 0.000 0.866 180 T HN 0.268 nan 8.240 nan 0.000 0.444 181 F N 0.873 120.724 119.950 -0.166 0.000 2.259 181 F HA -0.056 4.471 4.527 0.001 0.000 0.298 181 F C 2.037 177.641 175.800 -0.327 0.000 1.088 181 F CA 0.589 58.452 58.000 -0.229 0.000 1.358 181 F CB -0.190 38.674 39.000 -0.226 0.000 1.040 181 F HN 0.132 nan 8.300 nan 0.000 0.505 182 C N 0.983 120.001 119.300 -0.471 0.000 2.481 182 C HA 0.016 4.476 4.460 0.001 0.000 0.275 182 C C 0.776 175.521 174.990 -0.408 0.000 1.419 182 C CA -0.288 58.385 59.018 -0.575 0.000 1.773 182 C CB -1.669 25.723 27.740 -0.580 0.000 1.862 182 C HN 0.307 nan 8.230 nan 0.000 0.530 183 E N 0.656 120.683 120.200 -0.289 0.000 2.558 183 E HA 0.280 4.630 4.350 0.001 0.000 0.255 183 E C 1.299 177.769 176.600 -0.217 0.000 0.968 183 E CA 0.870 57.157 56.400 -0.188 0.000 0.939 183 E CB -0.003 29.624 29.700 -0.122 0.000 0.921 183 E HN 0.570 nan 8.360 nan 0.000 0.477 184 G N 3.248 111.954 108.800 -0.156 0.000 2.184 184 G HA2 -0.345 3.616 3.960 0.001 0.000 0.264 184 G HA3 -0.345 3.616 3.960 0.001 0.000 0.264 184 G C 0.030 174.833 174.900 -0.163 0.000 0.975 184 G CA 0.363 45.381 45.100 -0.136 0.000 0.642 184 G HN 0.437 nan 8.290 nan 0.000 0.536 185 K N 1.221 121.481 120.400 -0.234 0.000 2.138 185 K HA 0.538 4.858 4.320 0.001 0.000 0.263 185 K C -1.648 174.876 176.600 -0.126 0.000 0.965 185 K CA -1.483 54.669 56.287 -0.226 0.000 0.868 185 K CB 2.061 34.287 32.500 -0.456 0.000 1.083 185 K HN 0.164 nan 8.250 nan 0.000 0.443 186 P HA 0.289 nan 4.420 nan 0.000 0.312 186 P C -0.244 177.031 177.300 -0.040 0.000 1.308 186 P CA -0.244 62.835 63.100 -0.035 0.000 0.743 186 P CB 0.315 32.004 31.700 -0.019 0.000 1.364 187 G N -0.642 108.131 108.800 -0.046 0.000 2.767 187 G HA2 -0.094 3.866 3.960 0.001 0.000 0.686 187 G HA3 -0.094 3.866 3.960 0.001 0.000 0.686 187 G C -0.510 174.345 174.900 -0.075 0.000 1.213 187 G CA -0.770 44.273 45.100 -0.096 0.000 0.803 187 G HN 0.610 nan 8.290 nan 0.000 0.603 188 Q N 0.799 120.524 119.800 -0.126 0.000 2.432 188 Q HA 0.314 4.654 4.340 0.001 0.000 0.264 188 Q C 0.940 177.023 176.000 0.138 0.000 1.035 188 Q CA 0.482 56.318 55.803 0.055 0.000 0.908 188 Q CB 0.686 29.469 28.738 0.074 0.000 1.280 188 Q HN 0.640 nan 8.270 nan 0.000 0.455 189 R N 0.317 121.050 120.500 0.388 0.000 2.599 189 R HA 0.580 4.921 4.340 0.001 0.000 0.295 189 R C -0.727 175.959 176.300 0.643 0.000 0.963 189 R CA -0.482 55.888 56.100 0.449 0.000 0.883 189 R CB 1.976 32.340 30.300 0.108 0.000 1.171 189 R HN 0.522 nan 8.270 nan 0.000 0.450 190 S N 2.687 118.760 115.700 0.623 0.000 2.603 190 S HA 0.425 4.896 4.470 0.001 0.000 0.274 190 S C -0.532 174.055 174.600 -0.021 0.000 1.168 190 S CA -0.577 57.818 58.200 0.325 0.000 0.963 190 S CB 1.136 64.409 63.200 0.122 0.000 1.078 190 S HN 0.782 nan 8.310 nan 0.000 0.477 191 I N 3.346 123.806 120.570 -0.183 0.000 4.983 191 I HA 0.498 4.668 4.170 0.001 0.000 0.346 191 I C 0.337 176.152 176.117 -0.503 0.000 1.261 191 I CA -0.027 60.935 61.300 -0.564 0.000 1.406 191 I CB 0.396 37.702 38.000 -1.157 0.000 1.529 191 I HN 0.685 nan 8.210 nan 0.000 0.524 192 A N 1.639 124.371 122.820 -0.147 0.000 2.301 192 A HA 0.809 5.129 4.320 0.001 0.000 0.298 192 A C 0.134 177.767 177.584 0.082 0.000 1.185 192 A CA 0.315 52.372 52.037 0.034 0.000 0.830 192 A CB 0.612 19.742 19.000 0.216 0.000 1.112 192 A HN 0.380 nan 8.150 nan 0.000 0.508 193 A N 1.555 124.464 122.820 0.149 0.000 3.521 193 A HA 0.680 5.001 4.320 0.001 0.000 0.181 193 A C 1.563 179.223 177.584 0.128 0.000 1.386 193 A CA 0.488 52.623 52.037 0.163 0.000 0.873 193 A CB -0.466 18.726 19.000 0.319 0.000 1.634 193 A HN 0.814 nan 8.150 nan 0.000 0.551 194 S N -0.347 115.424 115.700 0.117 0.000 2.359 194 S HA -0.153 4.318 4.470 0.001 0.000 0.223 194 S C 1.984 176.609 174.600 0.042 0.000 1.039 194 S CA 2.081 60.306 58.200 0.043 0.000 1.042 194 S CB -0.793 62.432 63.200 0.043 0.000 0.915 194 S HN 1.009 nan 8.310 nan 0.000 0.439 195 G N 0.978 109.849 108.800 0.118 0.000 2.433 195 G HA2 -0.072 3.888 3.960 0.001 0.000 0.216 195 G HA3 -0.072 3.888 3.960 0.001 0.000 0.216 195 G C 1.486 176.548 174.900 0.271 0.000 1.186 195 G CA 0.976 46.165 45.100 0.148 0.000 0.779 195 G HN 0.582 nan 8.290 nan 0.000 0.543 196 G N 0.866 109.871 108.800 0.341 0.000 2.442 196 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 196 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 196 G C 1.772 176.925 174.900 0.422 0.000 1.141 196 G CA 0.837 46.224 45.100 0.478 0.000 0.763 196 G HN 0.459 nan 8.290 nan 0.000 0.554 197 I N 0.097 120.819 120.570 0.253 0.000 2.202 197 I HA -0.115 4.056 4.170 0.001 0.000 0.242 197 I C 2.644 178.881 176.117 0.200 0.000 1.091 197 I CA 0.847 62.244 61.300 0.162 0.000 1.368 197 I CB -0.168 37.804 38.000 -0.047 0.000 1.058 197 I HN 0.138 nan 8.210 nan 0.000 0.410 198 L N -0.223 121.026 121.223 0.043 0.000 2.131 198 L HA -0.080 4.261 4.340 0.001 0.000 0.206 198 L C 2.137 179.004 176.870 -0.005 0.000 1.087 198 L CA 0.972 55.778 54.840 -0.057 0.000 0.767 198 L CB -0.233 41.579 42.059 -0.411 0.000 0.917 198 L HN 0.229 nan 8.230 nan 0.000 0.441 199 L N -2.584 118.633 121.223 -0.009 0.000 2.556 199 L HA 0.079 4.420 4.340 0.001 0.000 0.226 199 L C -0.255 176.262 176.870 -0.589 0.000 1.089 199 L CA -0.029 54.642 54.840 -0.281 0.000 0.864 199 L CB 0.186 42.033 42.059 -0.354 0.000 1.067 199 L HN 0.235 nan 8.230 nan 0.000 0.477 200 W N 0.688 121.963 121.300 -0.041 0.000 2.483 200 W HA 0.374 5.034 4.660 -0.000 0.000 0.291 200 W C -1.962 174.431 176.519 -0.210 0.000 0.997 200 W CA -1.669 55.615 57.345 -0.102 0.000 1.591 200 W CB 0.275 29.666 29.460 -0.114 0.000 1.434 200 W HN -0.246 nan 8.180 nan 0.000 0.420 201 P HA -0.219 nan 4.420 nan 0.000 0.221 201 P C 1.084 178.049 177.300 -0.558 0.000 1.150 201 P CA 1.589 64.267 63.100 -0.703 0.000 0.800 201 P CB 0.392 31.851 31.700 -0.402 0.000 0.787 202 Q N 0.689 120.346 119.800 -0.239 0.000 2.443 202 Q HA -0.094 4.246 4.340 0.001 0.000 0.213 202 Q C 1.758 177.521 176.000 -0.395 0.000 0.982 202 Q CA 1.676 57.354 55.803 -0.209 0.000 0.894 202 Q CB -1.470 27.250 28.738 -0.030 0.000 0.947 202 Q HN 0.390 nan 8.270 nan 0.000 0.480 203 S N -1.989 113.546 115.700 -0.276 0.000 2.554 203 S HA 0.147 4.618 4.470 0.001 0.000 0.226 203 S C 1.034 175.516 174.600 -0.197 0.000 0.980 203 S CA -0.485 57.554 58.200 -0.269 0.000 0.939 203 S CB -0.269 63.126 63.200 0.325 0.000 0.832 203 S HN 0.472 nan 8.310 nan 0.000 0.486 204 H N 0.798 119.686 119.070 -0.302 0.000 2.326 204 H HA 0.063 4.619 4.556 0.001 0.000 0.301 204 H C 0.493 175.853 175.328 0.054 0.000 1.081 204 H CA 0.962 56.960 56.048 -0.084 0.000 1.334 204 H CB -0.196 29.529 29.762 -0.060 0.000 1.385 204 H HN 0.368 nan 8.280 nan 0.000 0.504 205 F N 0.081 120.195 119.950 0.273 0.000 1.897 205 F HA -0.458 4.070 4.527 0.001 0.000 0.219 205 F C 1.750 177.681 175.800 0.217 0.000 0.336 205 F CA 1.128 59.276 58.000 0.246 0.000 0.735 205 F CB -0.728 38.456 39.000 0.307 0.000 2.719 205 F HN 0.214 nan 8.300 nan 0.000 0.502 206 D N -1.789 118.935 120.400 0.541 0.000 2.162 206 D HA -0.019 4.622 4.640 0.001 0.000 0.205 206 D C -0.131 176.299 176.300 0.218 0.000 0.964 206 D CA 1.598 55.822 54.000 0.374 0.000 0.847 206 D CB 0.019 41.141 40.800 0.536 0.000 0.988 206 D HN 0.208 nan 8.370 nan 0.000 0.480 207 W N 0.849 122.311 121.300 0.270 0.000 2.883 207 W HA 0.394 5.054 4.660 0.000 0.000 0.335 207 W C -0.506 176.059 176.519 0.075 0.000 1.083 207 W CA -0.945 56.491 57.345 0.152 0.000 1.233 207 W CB 1.322 30.877 29.460 0.159 0.000 1.412 207 W HN -0.347 nan 8.180 nan 0.000 0.490 208 V N 0.469 120.499 119.914 0.194 0.000 2.815 208 V HA 0.720 4.840 4.120 0.001 0.000 0.314 208 V C -0.291 175.836 176.094 0.056 0.000 1.064 208 V CA -1.666 60.681 62.300 0.077 0.000 0.952 208 V CB 2.017 33.803 31.823 -0.062 0.000 1.020 208 V HN 0.602 nan 8.190 nan 0.000 0.439 209 R N 2.887 123.399 120.500 0.020 0.000 2.587 209 R HA 0.396 4.736 4.340 0.001 0.000 0.283 209 R C -2.801 173.494 176.300 -0.008 0.000 1.472 209 R CA -1.548 54.549 56.100 -0.005 0.000 1.578 209 R CB 1.173 31.449 30.300 -0.040 0.000 1.130 209 R HN 0.613 nan 8.270 nan 0.000 0.602 210 P HA 0.063 nan 4.420 nan 0.000 0.276 210 P C -0.218 177.011 177.300 -0.118 0.000 1.243 210 P CA 0.240 63.288 63.100 -0.086 0.000 0.768 210 P CB 1.945 33.560 31.700 -0.142 0.000 0.856 211 G N 2.755 111.496 108.800 -0.098 0.000 2.560 211 G HA2 0.046 4.007 3.960 0.001 0.000 0.212 211 G HA3 0.046 4.007 3.960 0.001 0.000 0.212 211 G C 1.161 175.847 174.900 -0.355 0.000 2.038 211 G CA -0.238 44.736 45.100 -0.209 0.000 0.728 211 G HN 0.440 nan 8.290 nan 0.000 0.784 212 I N 0.771 121.231 120.570 -0.184 0.000 2.185 212 I HA -0.155 4.015 4.170 0.001 0.000 0.246 212 I C 2.444 178.506 176.117 -0.092 0.000 1.088 212 I CA 1.243 62.471 61.300 -0.121 0.000 1.347 212 I CB 0.079 37.888 38.000 -0.318 0.000 1.041 212 I HN 0.266 nan 8.210 nan 0.000 0.415 213 I N 0.387 120.878 120.570 -0.132 0.000 2.756 213 I HA -0.246 3.924 4.170 0.001 0.000 0.262 213 I C 2.162 178.169 176.117 -0.183 0.000 1.225 213 I CA 0.850 62.075 61.300 -0.127 0.000 1.472 213 I CB -0.029 37.879 38.000 -0.153 0.000 1.094 213 I HN 0.366 nan 8.210 nan 0.000 0.454 214 L N 0.183 121.200 121.223 -0.344 0.000 2.191 214 L HA -0.221 4.120 4.340 0.001 0.000 0.212 214 L C 1.379 177.869 176.870 -0.633 0.000 1.103 214 L CA 1.685 56.209 54.840 -0.527 0.000 0.769 214 L CB -0.393 41.203 42.059 -0.772 0.000 0.908 214 L HN 0.300 nan 8.230 nan 0.000 0.438 215 Y N -0.542 119.623 120.300 -0.224 0.000 2.470 215 Y HA 0.282 4.832 4.550 0.001 0.000 0.284 215 Y C 1.571 177.438 175.900 -0.055 0.000 1.188 215 Y CA 0.341 58.309 58.100 -0.220 0.000 1.269 215 Y CB -0.066 38.150 38.460 -0.406 0.000 1.094 215 Y HN 0.290 nan 8.280 nan 0.000 0.518 216 G N 0.620 109.438 108.800 0.031 0.000 2.176 216 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 216 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 216 G C -0.491 174.463 174.900 0.090 0.000 1.024 216 G CA 0.242 45.388 45.100 0.077 0.000 0.755 216 G HN 0.176 nan 8.290 nan 0.000 0.507 217 V N 0.056 120.008 119.914 0.063 0.000 2.604 217 V HA 0.727 4.847 4.120 0.001 0.000 0.305 217 V C 0.734 176.833 176.094 0.008 0.000 1.043 217 V CA -0.192 62.127 62.300 0.032 0.000 0.888 217 V CB 1.850 33.670 31.823 -0.006 0.000 0.995 217 V HN 0.572 nan 8.190 nan 0.000 0.429 218 S N 5.515 121.249 115.700 0.057 0.000 2.549 218 S HA 0.304 4.774 4.470 0.001 0.000 0.279 218 S C -1.154 173.463 174.600 0.029 0.000 1.321 218 S CA -0.917 57.338 58.200 0.091 0.000 1.054 218 S CB 1.101 64.441 63.200 0.232 0.000 0.899 218 S HN 0.718 nan 8.310 nan 0.000 0.497 219 P HA 0.157 nan 4.420 nan 0.000 0.249 219 P C -0.110 177.327 177.300 0.228 0.000 1.229 219 P CA 0.212 63.418 63.100 0.176 0.000 0.788 219 P CB 0.127 31.936 31.700 0.182 0.000 1.072 220 L N 0.248 121.563 121.223 0.154 0.000 2.416 220 L HA 0.294 4.634 4.340 0.001 0.000 0.262 220 L C 0.969 177.913 176.870 0.123 0.000 1.093 220 L CA -0.550 54.375 54.840 0.141 0.000 0.801 220 L CB 0.760 42.907 42.059 0.146 0.000 1.191 220 L HN -0.228 nan 8.230 nan 0.000 0.459 221 E N 0.775 121.032 120.200 0.095 0.000 2.598 221 E HA 0.034 4.384 4.350 0.001 0.000 0.233 221 E C -0.861 175.772 176.600 0.055 0.000 1.173 221 E CA -0.057 56.384 56.400 0.069 0.000 1.473 221 E CB 0.113 29.846 29.700 0.055 0.000 1.398 221 E HN 0.513 nan 8.360 nan 0.000 0.431 222 D N 0.079 120.518 120.400 0.064 0.000 2.772 222 D HA 0.053 4.693 4.640 0.001 0.000 0.272 222 D C -0.079 176.245 176.300 0.039 0.000 1.314 222 D CA -0.754 53.276 54.000 0.050 0.000 0.835 222 D CB -0.123 40.711 40.800 0.057 0.000 1.080 222 D HN -0.038 nan 8.370 nan 0.000 0.482 223 R N 0.142 120.663 120.500 0.036 0.000 3.301 223 R HA -0.163 4.177 4.340 0.001 0.000 0.249 223 R C -0.494 175.820 176.300 0.024 0.000 0.964 223 R CA 1.014 57.129 56.100 0.025 0.000 0.653 223 R CB -2.380 27.928 30.300 0.013 0.000 1.043 223 R HN 0.529 nan 8.270 nan 0.000 0.454 224 S N -1.341 114.390 115.700 0.052 0.000 2.472 224 S HA 0.570 5.041 4.470 0.001 0.000 0.303 224 S C 0.543 175.198 174.600 0.091 0.000 1.099 224 S CA -0.371 57.860 58.200 0.053 0.000 1.077 224 S CB 2.309 65.573 63.200 0.106 0.000 1.031 224 S HN 0.288 nan 8.310 nan 0.000 0.487 225 T N -0.428 114.157 114.554 0.052 0.000 2.880 225 T HA 0.614 4.965 4.350 0.001 0.000 0.279 225 T C 1.491 176.285 174.700 0.158 0.000 0.990 225 T CA -0.261 61.887 62.100 0.080 0.000 0.938 225 T CB 0.418 69.308 68.868 0.037 0.000 1.206 225 T HN 0.721 nan 8.240 nan 0.000 0.573 226 G N -0.400 108.494 108.800 0.157 0.000 2.443 226 G HA2 0.083 4.043 3.960 0.001 0.000 0.219 226 G HA3 0.083 4.043 3.960 0.001 0.000 0.219 226 G C 1.599 176.611 174.900 0.188 0.000 1.131 226 G CA 0.539 45.774 45.100 0.226 0.000 0.775 226 G HN 1.058 nan 8.290 nan 0.000 0.547 227 A N 0.656 123.520 122.820 0.075 0.000 2.172 227 A HA 0.073 4.393 4.320 0.001 0.000 0.216 227 A C 1.844 179.381 177.584 -0.078 0.000 1.154 227 A CA 1.660 53.707 52.037 0.016 0.000 0.701 227 A CB -0.198 18.800 19.000 -0.003 0.000 0.789 227 A HN 0.286 nan 8.150 nan 0.000 0.465 228 D N -1.382 118.890 120.400 -0.212 0.000 2.312 228 D HA 0.008 4.649 4.640 0.001 0.000 0.211 228 D C 0.471 176.289 176.300 -0.803 0.000 0.964 228 D CA 1.032 54.701 54.000 -0.550 0.000 0.877 228 D CB -0.109 40.199 40.800 -0.820 0.000 0.924 228 D HN 0.581 nan 8.370 nan 0.000 0.515 229 F N -1.574 118.385 119.950 0.014 0.000 2.683 229 F HA 0.346 4.873 4.527 0.000 0.000 0.306 229 F C 1.614 177.430 175.800 0.028 0.000 1.102 229 F CA -0.250 57.758 58.000 0.014 0.000 1.244 229 F CB 0.830 39.836 39.000 0.009 0.000 1.029 229 F HN -0.077 nan 8.300 nan 0.000 0.545 230 G N 0.353 109.231 108.800 0.130 0.000 2.143 230 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 230 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 230 G C -0.112 174.943 174.900 0.259 0.000 0.991 230 G CA -0.064 45.132 45.100 0.161 0.000 0.689 230 G HN 0.351 nan 8.290 nan 0.000 0.522 231 C N 0.836 120.265 119.300 0.215 0.000 2.341 231 C HA 0.667 5.128 4.460 0.001 0.000 0.338 231 C C 0.591 175.669 174.990 0.147 0.000 1.257 231 C CA -0.684 58.461 59.018 0.210 0.000 1.883 231 C CB 1.186 29.013 27.740 0.146 0.000 2.334 231 C HN 0.590 nan 8.230 nan 0.000 0.524 232 Q N 4.072 123.953 119.800 0.134 0.000 2.241 232 Q HA 0.325 4.666 4.340 0.001 0.000 0.254 232 Q C -2.314 173.733 176.000 0.078 0.000 0.917 232 Q CA -1.520 54.309 55.803 0.045 0.000 0.919 232 Q CB 1.273 29.973 28.738 -0.064 0.000 1.237 232 Q HN 0.512 nan 8.270 nan 0.000 0.434 233 P HA -0.063 nan 4.420 nan 0.000 0.267 233 P C -0.021 177.370 177.300 0.151 0.000 1.205 233 P CA 0.220 63.396 63.100 0.127 0.000 0.765 233 P CB 1.082 32.854 31.700 0.120 0.000 0.828 234 V N 3.588 123.635 119.914 0.221 0.000 2.685 234 V HA 0.049 4.169 4.120 0.001 0.000 0.244 234 V C 1.476 177.744 176.094 0.290 0.000 1.054 234 V CA 1.178 63.630 62.300 0.253 0.000 1.076 234 V CB -0.362 31.635 31.823 0.289 0.000 0.725 234 V HN 0.556 nan 8.190 nan 0.000 0.467 235 M N 0.328 120.137 119.600 0.349 0.000 2.318 235 M HA 0.434 4.915 4.480 0.001 0.000 0.347 235 M C -0.905 175.522 176.300 0.211 0.000 1.175 235 M CA 0.244 55.678 55.300 0.223 0.000 1.075 235 M CB 1.591 34.252 32.600 0.101 0.000 1.614 235 M HN 0.133 nan 8.290 nan 0.000 0.456 236 S N 4.707 120.449 115.700 0.070 0.000 2.707 236 S HA 0.442 4.912 4.470 0.001 0.000 0.303 236 S C -1.201 173.277 174.600 -0.203 0.000 1.132 236 S CA -0.683 57.517 58.200 -0.001 0.000 1.046 236 S CB 1.361 64.555 63.200 -0.010 0.000 1.004 236 S HN 0.698 nan 8.310 nan 0.000 0.483 237 L N 5.455 126.364 121.223 -0.523 0.000 2.283 237 L HA 0.590 4.930 4.340 0.001 0.000 0.287 237 L C 0.342 176.949 176.870 -0.439 0.000 1.073 237 L CA 0.482 54.917 54.840 -0.675 0.000 0.822 237 L CB 0.154 41.346 42.059 -1.446 0.000 1.186 237 L HN 0.746 nan 8.230 nan 0.000 0.436 238 T N 1.226 115.609 114.554 -0.286 0.000 2.926 238 T HA 0.892 5.242 4.350 0.001 0.000 0.289 238 T C -0.203 174.389 174.700 -0.181 0.000 1.054 238 T CA -0.349 61.629 62.100 -0.204 0.000 1.015 238 T CB 1.873 70.656 68.868 -0.141 0.000 1.167 238 T HN 0.624 nan 8.240 nan 0.000 0.526 239 S N -0.586 115.024 115.700 -0.150 0.000 2.862 239 S HA 0.758 5.229 4.470 0.001 0.000 0.300 239 S C -1.620 172.915 174.600 -0.108 0.000 1.240 239 S CA -0.627 57.494 58.200 -0.132 0.000 1.025 239 S CB 0.882 63.989 63.200 -0.155 0.000 1.340 239 S HN 1.059 nan 8.310 nan 0.000 0.544 240 S N 0.148 115.787 115.700 -0.101 0.000 2.607 240 S HA 0.621 5.092 4.470 0.001 0.000 0.273 240 S C -1.537 173.010 174.600 -0.087 0.000 1.148 240 S CA -0.694 57.455 58.200 -0.085 0.000 0.833 240 S CB 1.182 64.341 63.200 -0.068 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.470 241 L N 2.310 123.487 121.223 -0.076 0.000 2.371 241 L HA 0.467 4.807 4.340 0.001 0.000 0.272 241 L C 0.855 177.686 176.870 -0.065 0.000 1.124 241 L CA -0.197 54.597 54.840 -0.076 0.000 0.816 241 L CB 0.530 42.549 42.059 -0.068 0.000 1.129 241 L HN 0.767 nan 8.230 nan 0.000 0.448 242 I N -0.390 120.140 120.570 -0.067 0.000 4.082 242 I HA 0.606 4.776 4.170 0.001 0.000 0.337 242 I C 0.285 176.372 176.117 -0.049 0.000 1.352 242 I CA -0.172 61.095 61.300 -0.056 0.000 1.097 242 I CB 0.591 38.555 38.000 -0.059 0.000 1.048 242 I HN 0.498 nan 8.210 nan 0.000 0.393 243 A N 0.500 123.288 122.820 -0.052 0.000 2.590 243 A HA 0.686 5.007 4.320 0.001 0.000 0.296 243 A C -1.523 176.034 177.584 -0.045 0.000 1.050 243 A CA -0.411 51.600 52.037 -0.044 0.000 0.697 243 A CB 1.508 20.482 19.000 -0.043 0.000 1.277 243 A HN -0.046 nan 8.150 nan 0.000 0.411 244 V N 2.861 122.755 119.914 -0.033 0.000 2.447 244 V HA 0.556 4.676 4.120 0.001 0.000 0.292 244 V C -0.117 175.970 176.094 -0.013 0.000 1.021 244 V CA -0.334 61.949 62.300 -0.028 0.000 0.850 244 V CB 1.485 33.294 31.823 -0.024 0.000 1.005 244 V HN 0.929 nan 8.190 nan 0.000 0.426 245 R N 2.631 123.127 120.500 -0.006 0.000 2.854 245 R HA 0.646 4.987 4.340 0.001 0.000 0.271 245 R C -0.815 175.513 176.300 0.047 0.000 0.996 245 R CA -1.022 55.088 56.100 0.017 0.000 0.961 245 R CB 1.984 32.295 30.300 0.018 0.000 1.182 245 R HN 0.500 nan 8.270 nan 0.000 0.479 246 E N 1.348 121.584 120.200 0.060 0.000 2.366 246 E HA 0.140 4.491 4.350 0.001 0.000 0.266 246 E C -0.788 175.907 176.600 0.157 0.000 1.051 246 E CA 0.005 56.455 56.400 0.083 0.000 0.884 246 E CB 1.079 30.809 29.700 0.050 0.000 1.006 246 E HN 0.413 nan 8.360 nan 0.000 0.417 247 H N 0.190 119.282 119.070 0.037 0.000 2.961 247 H HA 0.415 4.971 4.556 0.001 0.000 0.371 247 H C -1.070 174.285 175.328 0.044 0.000 1.190 247 H CA -0.590 55.490 56.048 0.053 0.000 1.138 247 H CB 1.275 31.096 29.762 0.098 0.000 1.816 247 H HN 0.210 nan 8.280 nan 0.000 0.551 248 K N 1.711 121.862 120.400 -0.415 0.000 2.340 248 K HA 0.706 5.026 4.320 0.001 0.000 0.244 248 K C -0.788 175.657 176.600 -0.258 0.000 0.973 248 K CA -1.095 55.050 56.287 -0.236 0.000 0.828 248 K CB 2.305 34.709 32.500 -0.160 0.000 1.226 248 K HN 0.692 nan 8.250 nan 0.000 0.437 249 A N 0.412 123.157 122.820 -0.124 0.000 2.561 249 A HA 0.337 4.658 4.320 0.001 0.000 0.234 249 A C 1.213 178.712 177.584 -0.141 0.000 1.055 249 A CA 1.373 53.345 52.037 -0.108 0.000 0.756 249 A CB -0.886 18.074 19.000 -0.066 0.000 0.986 249 A HN 0.975 nan 8.150 nan 0.000 0.505 250 G N 1.233 109.941 108.800 -0.152 0.000 2.234 250 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 250 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 250 G C 0.075 174.887 174.900 -0.146 0.000 0.987 250 G CA 0.633 45.648 45.100 -0.141 0.000 0.625 250 G HN 0.917 nan 8.290 nan 0.000 0.532 251 E N 2.225 122.311 120.200 -0.190 0.000 2.259 251 E HA 0.413 4.764 4.350 0.001 0.000 0.281 251 E C -2.094 174.536 176.600 0.050 0.000 1.027 251 E CA -1.696 54.617 56.400 -0.145 0.000 0.838 251 E CB 1.779 31.245 29.700 -0.391 0.000 1.066 251 E HN 0.290 nan 8.360 nan 0.000 0.401 252 P HA 0.188 nan 4.420 nan 0.000 0.278 252 P C -0.736 176.727 177.300 0.271 0.000 1.266 252 P CA -0.397 62.785 63.100 0.137 0.000 0.807 252 P CB 1.144 32.890 31.700 0.076 0.000 1.094 253 V N -0.401 119.681 119.914 0.280 0.000 2.760 253 V HA 0.654 4.774 4.120 0.001 0.000 0.309 253 V C 0.483 176.646 176.094 0.115 0.000 1.077 253 V CA 0.264 62.681 62.300 0.195 0.000 0.910 253 V CB 0.928 32.874 31.823 0.205 0.000 1.008 253 V HN 1.143 nan 8.190 nan 0.000 0.424 254 G N 3.080 111.879 108.800 -0.001 0.000 2.796 254 G HA2 -0.203 3.757 3.960 0.001 0.000 0.226 254 G HA3 -0.203 3.757 3.960 0.001 0.000 0.226 254 G C -0.788 174.097 174.900 -0.025 0.000 1.381 254 G CA -0.491 44.556 45.100 -0.087 0.000 0.867 254 G HN 0.756 nan 8.290 nan 0.000 0.552 255 Y N 0.938 121.281 120.300 0.071 0.000 2.610 255 Y HA 0.321 4.871 4.550 0.001 0.000 0.332 255 Y C 1.956 177.899 175.900 0.071 0.000 1.201 255 Y CA 1.583 59.723 58.100 0.067 0.000 1.465 255 Y CB 0.687 39.189 38.460 0.070 0.000 1.283 255 Y HN 2.111 nan 8.280 nan 0.000 0.563 256 G N 1.318 110.260 108.800 0.237 0.000 2.189 256 G HA2 -0.197 3.764 3.960 0.001 0.000 0.267 256 G HA3 -0.197 3.764 3.960 0.001 0.000 0.267 256 G C 1.056 176.028 174.900 0.121 0.000 0.975 256 G CA 0.490 45.680 45.100 0.149 0.000 0.644 256 G HN 1.840 nan 8.290 nan 0.000 0.537 257 G N -1.142 107.733 108.800 0.126 0.000 2.321 257 G HA2 -0.175 3.786 3.960 0.001 0.000 0.287 257 G HA3 -0.175 3.786 3.960 0.001 0.000 0.287 257 G C 1.182 176.153 174.900 0.118 0.000 1.018 257 G CA 1.561 46.726 45.100 0.108 0.000 0.855 257 G HN 1.453 nan 8.290 nan 0.000 0.507 258 T N -1.730 112.913 114.554 0.150 0.000 2.721 258 T HA -0.120 4.230 4.350 0.001 0.000 0.268 258 T C 0.817 175.653 174.700 0.227 0.000 1.038 258 T CA 1.851 64.050 62.100 0.166 0.000 1.145 258 T CB 0.039 69.011 68.868 0.173 0.000 0.858 258 T HN 0.651 nan 8.240 nan 0.000 0.459 259 W N 0.763 122.086 121.300 0.039 0.000 2.785 259 W HA 0.549 5.209 4.660 0.000 0.000 0.333 259 W C -1.965 174.585 176.519 0.051 0.000 1.062 259 W CA -0.995 56.372 57.345 0.036 0.000 1.233 259 W CB 1.385 30.858 29.460 0.022 0.000 1.413 259 W HN -0.324 nan 8.180 nan 0.000 0.489 260 V N 4.942 124.417 119.914 -0.731 0.000 2.540 260 V HA 0.370 4.491 4.120 0.001 0.000 0.302 260 V C -0.024 175.336 176.094 -1.223 0.000 1.035 260 V CA -0.959 60.932 62.300 -0.682 0.000 0.873 260 V CB 1.427 33.050 31.823 -0.333 0.000 0.992 260 V HN 0.536 nan 8.190 nan 0.000 0.428 261 S N 2.303 117.399 115.700 -1.007 0.000 2.548 261 S HA 0.232 4.703 4.470 0.001 0.000 0.277 261 S C 0.842 175.251 174.600 -0.319 0.000 1.315 261 S CA -0.284 57.471 58.200 -0.741 0.000 1.050 261 S CB 0.778 63.919 63.200 -0.097 0.000 0.918 261 S HN 0.836 nan 8.310 nan 0.000 0.497 262 E N 1.961 122.048 120.200 -0.188 0.000 2.479 262 E HA 0.095 4.445 4.350 0.001 0.000 0.193 262 E C -0.099 176.481 176.600 -0.033 0.000 1.049 262 E CA 0.015 56.358 56.400 -0.096 0.000 0.870 262 E CB 0.349 30.011 29.700 -0.063 0.000 0.944 262 E HN 0.586 nan 8.360 nan 0.000 0.492 263 R N -0.709 119.794 120.500 0.005 0.000 2.710 263 R HA 0.336 4.676 4.340 0.001 0.000 0.270 263 R C -1.473 174.861 176.300 0.058 0.000 1.021 263 R CA -0.929 55.190 56.100 0.031 0.000 0.889 263 R CB 0.172 30.503 30.300 0.051 0.000 1.243 263 R HN -0.301 nan 8.270 nan 0.000 0.464 264 D N 0.331 120.753 120.400 0.037 0.000 2.424 264 D HA 0.406 5.047 4.640 0.001 0.000 0.244 264 D C -0.289 176.066 176.300 0.091 0.000 1.134 264 D CA 0.661 54.688 54.000 0.044 0.000 0.881 264 D CB 1.394 42.206 40.800 0.020 0.000 1.191 264 D HN 0.569 nan 8.370 nan 0.000 0.445 265 T N 1.187 115.823 114.554 0.136 0.000 2.648 265 T HA 0.512 4.862 4.350 0.001 0.000 0.304 265 T C -1.359 173.420 174.700 0.132 0.000 1.312 265 T CA -0.716 61.466 62.100 0.137 0.000 1.023 265 T CB 0.932 69.912 68.868 0.187 0.000 1.612 265 T HN 0.272 nan 8.240 nan 0.000 0.487 266 R N 1.107 121.660 120.500 0.090 0.000 2.534 266 R HA 0.674 5.015 4.340 0.001 0.000 0.301 266 R C -1.005 175.305 176.300 0.016 0.000 0.961 266 R CA -0.717 55.417 56.100 0.057 0.000 0.871 266 R CB 1.611 31.927 30.300 0.028 0.000 1.170 266 R HN 0.429 nan 8.270 nan 0.000 0.446 267 L N 1.437 122.654 121.223 -0.011 0.000 2.325 267 L HA 0.610 4.951 4.340 0.001 0.000 0.278 267 L C 0.645 177.467 176.870 -0.080 0.000 1.023 267 L CA -0.843 53.945 54.840 -0.087 0.000 0.811 267 L CB 1.971 43.937 42.059 -0.156 0.000 1.249 267 L HN 0.709 nan 8.230 nan 0.000 0.431 268 G N 1.644 110.381 108.800 -0.104 0.000 2.400 268 G HA2 0.594 4.554 3.960 0.001 0.000 0.333 268 G HA3 0.594 4.554 3.960 0.001 0.000 0.333 268 G C -1.062 173.770 174.900 -0.113 0.000 1.143 268 G CA -0.357 44.687 45.100 -0.094 0.000 0.914 268 G HN 0.287 nan 8.290 nan 0.000 0.480 269 V N 1.965 121.818 119.914 -0.100 0.000 2.409 269 V HA 0.379 4.499 4.120 0.001 0.000 0.291 269 V C 0.009 176.036 176.094 -0.111 0.000 1.020 269 V CA -0.659 61.575 62.300 -0.110 0.000 0.848 269 V CB 1.465 33.231 31.823 -0.094 0.000 0.990 269 V HN 0.563 nan 8.190 nan 0.000 0.430 270 V N 3.460 123.294 119.914 -0.133 0.000 2.539 270 V HA 0.551 4.672 4.120 0.001 0.000 0.292 270 V C 0.837 176.848 176.094 -0.138 0.000 1.045 270 V CA -0.507 61.707 62.300 -0.143 0.000 0.945 270 V CB 1.669 33.380 31.823 -0.186 0.000 0.993 270 V HN 0.971 nan 8.190 nan 0.000 0.464 271 A N 5.654 128.399 122.820 -0.125 0.000 3.063 271 A HA 0.638 4.959 4.320 0.001 0.000 0.263 271 A C -0.145 177.360 177.584 -0.133 0.000 1.736 271 A CA 0.095 52.064 52.037 -0.113 0.000 1.408 271 A CB -0.836 18.108 19.000 -0.094 0.000 1.108 271 A HN 0.840 nan 8.150 nan 0.000 0.621 272 M N 0.849 120.357 119.600 -0.154 0.000 2.365 272 M HA 0.628 5.109 4.480 0.001 0.000 0.288 272 M C -0.405 175.803 176.300 -0.153 0.000 1.152 272 M CA 0.169 55.367 55.300 -0.169 0.000 0.948 272 M CB 1.571 34.017 32.600 -0.257 0.000 1.729 272 M HN 0.556 nan 8.290 nan 0.000 0.487 273 G N 2.076 110.822 108.800 -0.091 0.000 2.706 273 G HA2 0.390 4.350 3.960 0.001 0.000 0.307 273 G HA3 0.390 4.350 3.960 0.001 0.000 0.307 273 G C -0.825 174.102 174.900 0.046 0.000 1.307 273 G CA -0.077 44.980 45.100 -0.071 0.000 0.790 273 G HN 0.962 nan 8.290 nan 0.000 0.503 274 Y N -0.883 119.490 120.300 0.122 0.000 2.529 274 Y HA 0.334 4.885 4.550 0.001 0.000 0.290 274 Y C 1.977 177.917 175.900 0.066 0.000 1.177 274 Y CA 0.515 58.681 58.100 0.109 0.000 1.305 274 Y CB -0.021 38.493 38.460 0.091 0.000 1.047 274 Y HN 0.439 nan 8.280 nan 0.000 0.522 275 G N 0.178 108.911 108.800 -0.112 0.000 2.744 275 G HA2 -0.088 3.872 3.960 0.001 0.000 0.211 275 G HA3 -0.088 3.872 3.960 0.001 0.000 0.211 275 G C 1.031 175.937 174.900 0.009 0.000 1.143 275 G CA 0.648 45.726 45.100 -0.036 0.000 0.788 275 G HN 0.427 nan 8.290 nan 0.000 0.534 276 D N -0.611 119.802 120.400 0.022 0.000 2.423 276 D HA 0.167 4.807 4.640 0.001 0.000 0.212 276 D C 1.849 178.187 176.300 0.062 0.000 1.060 276 D CA 0.929 54.941 54.000 0.020 0.000 0.872 276 D CB 0.992 41.786 40.800 -0.011 0.000 1.012 276 D HN 0.369 nan 8.370 nan 0.000 0.503 277 G N 0.827 109.701 108.800 0.123 0.000 2.227 277 G HA2 -0.227 3.733 3.960 0.001 0.000 0.168 277 G HA3 -0.227 3.733 3.960 0.001 0.000 0.168 277 G C -0.144 174.867 174.900 0.185 0.000 1.006 277 G CA -0.521 44.663 45.100 0.140 0.000 0.684 277 G HN 0.273 nan 8.290 nan 0.000 0.489 278 Y N 4.006 124.376 120.300 0.117 0.000 2.402 278 Y HA 0.471 5.021 4.550 0.001 0.000 0.333 278 Y C -1.596 174.419 175.900 0.192 0.000 1.076 278 Y CA -1.639 56.551 58.100 0.151 0.000 1.299 278 Y CB 0.902 39.404 38.460 0.069 0.000 1.197 278 Y HN 0.074 nan 8.280 nan 0.000 0.517 279 P HA -0.081 nan 4.420 nan 0.000 0.260 279 P C 0.044 177.403 177.300 0.098 0.000 1.185 279 P CA 0.368 63.417 63.100 -0.083 0.000 0.763 279 P CB 0.661 32.245 31.700 -0.194 0.000 0.776 280 R N 3.899 124.464 120.500 0.108 0.000 2.189 280 R HA -0.072 4.269 4.340 0.001 0.000 0.223 280 R C 1.853 178.202 176.300 0.082 0.000 1.092 280 R CA 1.284 57.464 56.100 0.132 0.000 0.989 280 R CB -0.410 29.801 30.300 -0.148 0.000 0.876 280 R HN 0.500 nan 8.270 nan 0.000 0.457 281 A N 0.719 123.558 122.820 0.030 0.000 2.167 281 A HA 0.220 4.540 4.320 0.001 0.000 0.214 281 A C 0.952 178.567 177.584 0.051 0.000 1.151 281 A CA 0.581 52.633 52.037 0.024 0.000 0.735 281 A CB -0.243 18.753 19.000 -0.008 0.000 0.802 281 A HN 0.403 nan 8.150 nan 0.000 0.467 282 A N 2.045 124.915 122.820 0.084 0.000 2.553 282 A HA 0.420 4.741 4.320 0.001 0.000 0.258 282 A C -1.921 175.730 177.584 0.111 0.000 1.069 282 A CA -0.632 51.478 52.037 0.121 0.000 0.767 282 A CB -0.380 18.785 19.000 0.274 0.000 0.997 282 A HN 0.390 nan 8.150 nan 0.000 0.512 283 P HA 0.194 nan 4.420 nan 0.000 0.276 283 P C -0.166 177.167 177.300 0.056 0.000 1.244 283 P CA -0.420 62.723 63.100 0.071 0.000 0.801 283 P CB 0.844 32.581 31.700 0.062 0.000 1.006 284 S N 0.200 115.929 115.700 0.048 0.000 2.558 284 S HA 0.331 4.802 4.470 0.001 0.000 0.288 284 S C 1.513 176.111 174.600 -0.003 0.000 1.318 284 S CA 1.280 59.469 58.200 -0.019 0.000 1.056 284 S CB -0.456 62.758 63.200 0.022 0.000 0.853 284 S HN 0.937 nan 8.310 nan 0.000 0.505 285 G N 2.377 111.144 108.800 -0.054 0.000 2.254 285 G HA2 -0.238 3.722 3.960 0.001 0.000 0.225 285 G HA3 -0.238 3.722 3.960 0.001 0.000 0.225 285 G C 0.248 175.152 174.900 0.006 0.000 1.003 285 G CA -0.042 45.051 45.100 -0.012 0.000 0.622 285 G HN 0.764 nan 8.290 nan 0.000 0.507 286 T N 5.018 119.587 114.554 0.024 0.000 2.908 286 T HA 0.424 4.774 4.350 0.001 0.000 0.301 286 T C -1.779 172.950 174.700 0.049 0.000 1.019 286 T CA 0.493 62.630 62.100 0.062 0.000 1.152 286 T CB 1.402 70.342 68.868 0.121 0.000 0.966 286 T HN 0.351 nan 8.240 nan 0.000 0.540 287 P HA 0.351 nan 4.420 nan 0.000 0.275 287 P C -0.887 176.451 177.300 0.063 0.000 1.227 287 P CA -0.330 62.798 63.100 0.048 0.000 0.781 287 P CB 1.060 32.792 31.700 0.053 0.000 0.906 288 V N 4.538 124.463 119.914 0.019 0.000 2.851 288 V HA 0.382 4.502 4.120 0.001 0.000 0.307 288 V C -1.258 174.826 176.094 -0.016 0.000 1.129 288 V CA -1.059 61.241 62.300 -0.001 0.000 0.932 288 V CB 2.022 33.806 31.823 -0.066 0.000 1.024 288 V HN 0.292 nan 8.190 nan 0.000 0.426 289 L N 6.364 127.579 121.223 -0.013 0.000 2.265 289 L HA 0.617 4.958 4.340 0.001 0.000 0.288 289 L C -0.644 176.202 176.870 -0.040 0.000 1.058 289 L CA -0.662 54.167 54.840 -0.018 0.000 0.809 289 L CB 1.606 43.663 42.059 -0.003 0.000 1.179 289 L HN 0.459 nan 8.230 nan 0.000 0.429 290 V N 3.904 123.794 119.914 -0.040 0.000 2.378 290 V HA 0.276 4.397 4.120 0.001 0.000 0.288 290 V C 0.220 176.293 176.094 -0.035 0.000 1.016 290 V CA -0.661 61.611 62.300 -0.047 0.000 0.840 290 V CB 1.232 33.023 31.823 -0.054 0.000 0.994 290 V HN 0.888 nan 8.190 nan 0.000 0.431 291 N N 4.064 122.744 118.700 -0.034 0.000 2.735 291 N HA -0.204 4.537 4.740 0.001 0.000 0.248 291 N C 1.162 176.660 175.510 -0.019 0.000 1.083 291 N CA 1.339 54.373 53.050 -0.026 0.000 0.703 291 N CB -0.882 37.590 38.487 -0.024 0.000 1.005 291 N HN 1.523 nan 8.380 nan 0.000 0.550 292 G N -0.461 108.328 108.800 -0.018 0.000 2.168 292 G HA2 -0.355 3.605 3.960 0.001 0.000 0.257 292 G HA3 -0.355 3.605 3.960 0.001 0.000 0.257 292 G C -0.039 174.857 174.900 -0.007 0.000 0.997 292 G CA 0.739 45.833 45.100 -0.010 0.000 0.708 292 G HN 0.652 nan 8.290 nan 0.000 0.520 293 R N 0.564 121.057 120.500 -0.011 0.000 2.561 293 R HA 0.445 4.786 4.340 0.001 0.000 0.297 293 R C -0.455 175.838 176.300 -0.011 0.000 0.969 293 R CA -0.654 55.441 56.100 -0.009 0.000 0.879 293 R CB 1.143 31.437 30.300 -0.011 0.000 1.178 293 R HN 0.371 nan 8.270 nan 0.000 0.445 294 E N 3.716 123.913 120.200 -0.004 0.000 2.324 294 E HA 0.217 4.567 4.350 0.001 0.000 0.271 294 E C -0.623 175.968 176.600 -0.014 0.000 1.028 294 E CA -0.396 56.002 56.400 -0.004 0.000 0.890 294 E CB 0.812 30.516 29.700 0.007 0.000 1.004 294 E HN 0.419 nan 8.360 nan 0.000 0.431 295 V N 2.073 121.971 119.914 -0.028 0.000 2.962 295 V HA 0.713 4.834 4.120 0.001 0.000 0.313 295 V C -2.676 173.382 176.094 -0.060 0.000 1.099 295 V CA -2.376 59.897 62.300 -0.046 0.000 0.971 295 V CB 1.690 33.476 31.823 -0.062 0.000 1.028 295 V HN 0.624 nan 8.190 nan 0.000 0.430 296 P HA 0.519 nan 4.420 nan 0.000 0.290 296 P C -0.478 176.712 177.300 -0.182 0.000 1.275 296 P CA -0.565 62.472 63.100 -0.105 0.000 0.841 296 P CB 1.699 33.341 31.700 -0.097 0.000 1.042 297 I N 2.136 122.611 120.570 -0.157 0.000 2.529 297 I HA 0.128 4.299 4.170 0.001 0.000 0.284 297 I C 0.531 176.444 176.117 -0.339 0.000 1.082 297 I CA -0.355 60.827 61.300 -0.197 0.000 1.406 297 I CB 1.008 38.957 38.000 -0.084 0.000 1.405 297 I HN 0.152 nan 8.210 nan 0.000 0.548 298 V N 3.146 122.768 119.914 -0.488 0.000 2.483 298 V HA 0.990 5.110 4.120 0.001 0.000 0.297 298 V C 0.033 175.888 176.094 -0.399 0.000 1.027 298 V CA -0.286 61.501 62.300 -0.856 0.000 0.855 298 V CB 0.702 31.438 31.823 -1.813 0.000 0.995 298 V HN 1.133 nan 8.190 nan 0.000 0.424 299 G N 3.162 111.888 108.800 -0.123 0.000 2.707 299 G HA2 0.022 3.983 3.960 0.001 0.000 0.686 299 G HA3 0.022 3.983 3.960 0.001 0.000 0.686 299 G C -0.540 174.393 174.900 0.055 0.000 1.315 299 G CA -0.274 44.867 45.100 0.068 0.000 0.832 299 G HN 1.571 nan 8.290 nan 0.000 0.573 300 R N -0.606 119.960 120.500 0.111 0.000 2.537 300 R HA 0.456 4.797 4.340 0.001 0.000 0.280 300 R C 0.594 176.985 176.300 0.151 0.000 1.058 300 R CA -0.032 56.157 56.100 0.149 0.000 1.057 300 R CB 0.552 30.978 30.300 0.210 0.000 0.973 300 R HN 0.852 nan 8.270 nan 0.000 0.438 301 V N 5.387 125.411 119.914 0.182 0.000 2.479 301 V HA 0.300 4.421 4.120 0.001 0.000 0.281 301 V C 0.796 177.069 176.094 0.298 0.000 1.031 301 V CA 0.468 62.891 62.300 0.204 0.000 1.038 301 V CB 0.391 32.394 31.823 0.300 0.000 0.981 301 V HN 0.978 nan 8.190 nan 0.000 0.478 302 A N 5.125 128.056 122.820 0.184 0.000 2.274 302 A HA 0.558 4.878 4.320 0.001 0.000 0.297 302 A C 1.225 178.650 177.584 -0.266 0.000 1.191 302 A CA -0.371 51.775 52.037 0.182 0.000 0.889 302 A CB 0.532 19.625 19.000 0.154 0.000 1.294 302 A HN 0.860 nan 8.150 nan 0.000 0.506 303 M N -0.861 118.399 119.600 -0.567 0.000 2.159 303 M HA -0.121 4.359 4.480 0.001 0.000 0.263 303 M C 0.112 176.118 176.300 -0.491 0.000 1.063 303 M CA 2.244 56.899 55.300 -1.075 0.000 1.110 303 M CB -0.099 32.163 32.600 -0.563 0.000 1.374 303 M HN 0.739 nan 8.290 nan 0.000 0.411 304 D N -1.119 119.131 120.400 -0.250 0.000 2.500 304 D HA 0.242 4.883 4.640 0.001 0.000 0.218 304 D C 0.145 176.368 176.300 -0.127 0.000 1.140 304 D CA 0.306 54.211 54.000 -0.158 0.000 0.830 304 D CB 0.786 41.521 40.800 -0.109 0.000 1.055 304 D HN 0.368 nan 8.370 nan 0.000 0.512 305 M N 0.647 120.176 119.600 -0.118 0.000 2.593 305 M HA 0.515 4.995 4.480 0.001 0.000 0.290 305 M C -1.280 174.954 176.300 -0.110 0.000 1.244 305 M CA -0.626 54.606 55.300 -0.113 0.000 0.857 305 M CB 3.484 36.022 32.600 -0.103 0.000 1.738 305 M HN -0.309 nan 8.290 nan 0.000 0.461 306 I N 0.579 121.065 120.570 -0.139 0.000 2.607 306 I HA 0.398 4.568 4.170 0.001 0.000 0.290 306 I C -1.231 174.789 176.117 -0.161 0.000 1.129 306 I CA -0.640 60.569 61.300 -0.152 0.000 1.042 306 I CB 2.192 40.050 38.000 -0.235 0.000 1.242 306 I HN 0.675 nan 8.210 nan 0.000 0.421 307 C N 5.711 124.913 119.300 -0.163 0.000 2.358 307 C HA 0.761 5.221 4.460 0.001 0.000 0.342 307 C C 0.225 175.074 174.990 -0.236 0.000 1.234 307 C CA -0.544 58.359 59.018 -0.192 0.000 1.969 307 C CB 1.067 28.687 27.740 -0.200 0.000 2.346 307 C HN 0.548 nan 8.230 nan 0.000 0.525 308 V N -0.086 119.689 119.914 -0.231 0.000 2.962 308 V HA 0.619 4.739 4.120 0.001 0.000 0.313 308 V C -0.976 174.970 176.094 -0.246 0.000 1.099 308 V CA -0.473 61.683 62.300 -0.241 0.000 0.971 308 V CB 1.957 33.677 31.823 -0.172 0.000 1.028 308 V HN 0.727 nan 8.190 nan 0.000 0.430 309 D N 2.030 122.272 120.400 -0.262 0.000 2.347 309 D HA 0.465 5.106 4.640 0.001 0.000 0.235 309 D C 0.651 176.897 176.300 -0.090 0.000 1.149 309 D CA -0.061 53.828 54.000 -0.186 0.000 0.850 309 D CB 1.427 42.109 40.800 -0.197 0.000 1.061 309 D HN 0.639 nan 8.370 nan 0.000 0.487 310 L N 2.556 123.745 121.223 -0.056 0.000 2.253 310 L HA 0.362 4.702 4.340 0.001 0.000 0.205 310 L C 1.316 178.183 176.870 -0.004 0.000 1.078 310 L CA 0.344 55.165 54.840 -0.032 0.000 0.805 310 L CB -0.181 41.859 42.059 -0.033 0.000 0.963 310 L HN 0.602 nan 8.230 nan 0.000 0.459 311 G N -0.715 108.096 108.800 0.018 0.000 2.465 311 G HA2 -0.076 3.884 3.960 0.001 0.000 0.681 311 G HA3 -0.076 3.884 3.960 0.001 0.000 0.681 311 G C -2.498 172.425 174.900 0.038 0.000 1.340 311 G CA -0.420 44.700 45.100 0.034 0.000 0.884 311 G HN -0.189 nan 8.290 nan 0.000 0.650 312 P HA -0.140 nan 4.420 nan 0.000 0.216 312 P C 0.798 178.115 177.300 0.028 0.000 1.150 312 P CA 1.557 64.682 63.100 0.042 0.000 0.843 312 P CB 0.257 31.981 31.700 0.039 0.000 0.787 313 Q N -1.015 118.797 119.800 0.021 0.000 2.233 313 Q HA 0.467 4.807 4.340 0.001 0.000 0.340 313 Q C -0.256 175.749 176.000 0.009 0.000 0.899 313 Q CA -0.348 55.463 55.803 0.013 0.000 1.139 313 Q CB 0.500 29.245 28.738 0.011 0.000 1.273 313 Q HN 0.129 nan 8.270 nan 0.000 0.431 314 A N 0.295 123.120 122.820 0.008 0.000 2.371 314 A HA 0.247 4.568 4.320 0.001 0.000 0.257 314 A C 0.411 177.994 177.584 -0.002 0.000 1.089 314 A CA -0.131 51.907 52.037 0.001 0.000 0.794 314 A CB 0.582 19.580 19.000 -0.003 0.000 1.029 314 A HN 0.415 nan 8.150 nan 0.000 0.488 315 Q N 0.458 120.254 119.800 -0.005 0.000 2.188 315 Q HA 0.056 4.397 4.340 0.001 0.000 0.212 315 Q C -0.681 175.312 176.000 -0.012 0.000 0.846 315 Q CA -0.182 55.617 55.803 -0.007 0.000 0.989 315 Q CB 0.304 29.039 28.738 -0.005 0.000 1.114 315 Q HN 0.819 nan 8.270 nan 0.000 0.488 316 D N 1.661 122.052 120.400 -0.016 0.000 2.399 316 D HA 0.122 4.762 4.640 0.001 0.000 0.241 316 D C -0.024 176.262 176.300 -0.023 0.000 1.133 316 D CA 0.734 54.721 54.000 -0.022 0.000 0.890 316 D CB 0.975 41.758 40.800 -0.029 0.000 1.201 316 D HN -0.020 nan 8.370 nan 0.000 0.432 317 K N -0.060 120.324 120.400 -0.026 0.000 2.509 317 K HA 0.533 4.853 4.320 0.001 0.000 0.266 317 K C -0.897 175.684 176.600 -0.031 0.000 0.987 317 K CA -1.016 55.256 56.287 -0.025 0.000 0.868 317 K CB 2.048 34.536 32.500 -0.020 0.000 1.421 317 K HN 0.449 nan 8.250 nan 0.000 0.444 318 A N 0.364 123.166 122.820 -0.031 0.000 2.584 318 A HA 0.346 4.666 4.320 0.001 0.000 0.239 318 A C 1.193 178.756 177.584 -0.034 0.000 1.043 318 A CA 1.632 53.647 52.037 -0.036 0.000 0.756 318 A CB -0.959 18.022 19.000 -0.032 0.000 0.963 318 A HN 1.016 nan 8.150 nan 0.000 0.511 319 G N 1.980 110.756 108.800 -0.040 0.000 2.232 319 G HA2 -0.178 3.783 3.960 0.001 0.000 0.226 319 G HA3 -0.178 3.783 3.960 0.001 0.000 0.226 319 G C -0.037 174.839 174.900 -0.040 0.000 0.996 319 G CA 0.230 45.307 45.100 -0.038 0.000 0.626 319 G HN 0.830 nan 8.290 nan 0.000 0.509 320 D N 3.036 123.412 120.400 -0.041 0.000 2.399 320 D HA 0.414 5.054 4.640 0.001 0.000 0.241 320 D C -1.765 174.506 176.300 -0.049 0.000 1.133 320 D CA -0.803 53.173 54.000 -0.041 0.000 0.890 320 D CB 1.028 41.806 40.800 -0.038 0.000 1.201 320 D HN 0.254 nan 8.370 nan 0.000 0.432 321 P HA 0.018 nan 4.420 nan 0.000 0.268 321 P C -0.653 176.610 177.300 -0.062 0.000 1.204 321 P CA -0.119 62.949 63.100 -0.054 0.000 0.768 321 P CB 0.750 32.424 31.700 -0.044 0.000 0.842 322 V N 5.169 125.036 119.914 -0.078 0.000 2.656 322 V HA 0.438 4.558 4.120 0.001 0.000 0.307 322 V C 0.395 176.429 176.094 -0.100 0.000 1.051 322 V CA -0.678 61.568 62.300 -0.091 0.000 0.893 322 V CB 2.142 33.895 31.823 -0.116 0.000 0.999 322 V HN 0.410 nan 8.190 nan 0.000 0.426 323 I N 4.721 125.240 120.570 -0.084 0.000 2.410 323 I HA 0.267 4.438 4.170 0.001 0.000 0.286 323 I C 0.472 176.545 176.117 -0.072 0.000 1.009 323 I CA -0.493 60.757 61.300 -0.082 0.000 1.111 323 I CB 1.915 39.895 38.000 -0.033 0.000 1.262 323 I HN 0.458 nan 8.210 nan 0.000 0.443 324 L N 5.627 126.763 121.223 -0.146 0.000 2.179 324 L HA 0.058 4.398 4.340 0.001 0.000 0.208 324 L C -0.084 176.906 176.870 0.200 0.000 1.096 324 L CA 1.372 56.171 54.840 -0.070 0.000 0.779 324 L CB -0.827 41.081 42.059 -0.250 0.000 0.922 324 L HN 0.773 nan 8.230 nan 0.000 0.443 325 W N -2.898 118.437 121.300 0.058 0.000 3.499 325 W HA 0.539 5.200 4.660 0.001 0.000 0.288 325 W C -0.253 176.283 176.519 0.029 0.000 1.258 325 W CA -0.430 56.944 57.345 0.050 0.000 1.203 325 W CB 0.016 29.513 29.460 0.063 0.000 1.325 325 W HN 0.072 nan 8.180 nan 0.000 0.564 326 G N 0.566 109.574 108.800 0.346 0.000 2.251 326 G HA2 0.034 3.994 3.960 0.001 0.000 0.058 326 G HA3 0.034 3.994 3.960 0.001 0.000 0.058 326 G C -1.065 173.917 174.900 0.138 0.000 0.922 326 G CA -0.263 44.973 45.100 0.227 0.000 1.133 326 G HN 0.924 nan 8.290 nan 0.000 0.410 327 E N 1.459 121.710 120.200 0.084 0.000 2.070 327 E HA 0.445 4.795 4.350 0.001 0.000 0.282 327 E C 1.074 177.702 176.600 0.046 0.000 1.104 327 E CA 0.741 57.174 56.400 0.056 0.000 0.876 327 E CB -0.181 29.540 29.700 0.035 0.000 1.055 327 E HN 1.965 nan 8.360 nan 0.000 0.401 328 G N 3.909 112.737 108.800 0.047 0.000 2.259 328 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 328 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 328 G C -0.222 174.711 174.900 0.055 0.000 1.001 328 G CA 0.054 45.178 45.100 0.040 0.000 0.627 328 G HN 0.558 nan 8.290 nan 0.000 0.501 329 L N 2.168 123.441 121.223 0.083 0.000 2.534 329 L HA 0.621 4.961 4.340 0.001 0.000 0.259 329 L C -2.529 174.425 176.870 0.140 0.000 1.108 329 L CA -1.906 52.998 54.840 0.106 0.000 0.905 329 L CB 1.450 43.584 42.059 0.125 0.000 1.138 329 L HN -0.099 nan 8.230 nan 0.000 0.475 330 P HA -0.016 nan 4.420 nan 0.000 0.265 330 P C 1.020 178.327 177.300 0.011 0.000 1.187 330 P CA 0.182 63.319 63.100 0.062 0.000 0.766 330 P CB 0.986 32.706 31.700 0.033 0.000 0.820 331 V N 2.839 122.684 119.914 -0.114 0.000 2.720 331 V HA -0.245 3.876 4.120 0.001 0.000 0.256 331 V C 1.580 177.515 176.094 -0.266 0.000 1.082 331 V CA 2.050 64.096 62.300 -0.424 0.000 1.101 331 V CB -0.910 30.413 31.823 -0.833 0.000 0.693 331 V HN 0.505 nan 8.190 nan 0.000 0.479 332 E N -0.124 119.998 120.200 -0.130 0.000 2.204 332 E HA -0.188 4.163 4.350 0.001 0.000 0.194 332 E C 2.273 178.847 176.600 -0.043 0.000 0.989 332 E CA 0.934 57.291 56.400 -0.072 0.000 0.824 332 E CB -0.236 29.452 29.700 -0.019 0.000 0.756 332 E HN 0.395 nan 8.360 nan 0.000 0.477 333 R N 0.448 120.933 120.500 -0.024 0.000 2.153 333 R HA 0.033 4.373 4.340 0.001 0.000 0.218 333 R C 1.552 177.859 176.300 0.011 0.000 1.072 333 R CA 0.814 56.917 56.100 0.006 0.000 0.990 333 R CB -0.121 30.197 30.300 0.029 0.000 0.889 333 R HN 0.124 nan 8.270 nan 0.000 0.452 334 I N 0.202 120.769 120.570 -0.004 0.000 2.500 334 I HA 0.020 4.190 4.170 0.001 0.000 0.252 334 I C 2.008 178.094 176.117 -0.051 0.000 1.142 334 I CA 1.131 62.438 61.300 0.012 0.000 1.451 334 I CB -1.393 36.637 38.000 0.051 0.000 1.093 334 I HN 0.165 nan 8.210 nan 0.000 0.430 335 A N 0.577 123.338 122.820 -0.099 0.000 1.897 335 A HA -0.199 4.122 4.320 0.001 0.000 0.215 335 A C 2.376 179.938 177.584 -0.037 0.000 1.181 335 A CA 1.478 53.461 52.037 -0.089 0.000 0.620 335 A CB -0.549 18.395 19.000 -0.094 0.000 0.821 335 A HN 0.458 nan 8.150 nan 0.000 0.443 336 E N -0.735 119.453 120.200 -0.020 0.000 2.051 336 E HA -0.199 4.151 4.350 0.001 0.000 0.192 336 E C 1.954 178.557 176.600 0.006 0.000 0.991 336 E CA 1.480 57.880 56.400 -0.001 0.000 0.799 336 E CB -0.177 29.526 29.700 0.006 0.000 0.748 336 E HN 0.437 nan 8.360 nan 0.000 0.449 337 M N 0.605 120.213 119.600 0.012 0.000 2.117 337 M HA -0.103 4.377 4.480 0.001 0.000 0.262 337 M C 2.517 178.831 176.300 0.023 0.000 1.065 337 M CA 1.999 57.314 55.300 0.025 0.000 1.114 337 M CB -1.345 31.280 32.600 0.041 0.000 1.361 337 M HN 0.252 nan 8.290 nan 0.000 0.408 338 T N -3.460 111.100 114.554 0.011 0.000 3.057 338 T HA 0.137 4.487 4.350 0.001 0.000 0.254 338 T C 0.966 175.661 174.700 -0.009 0.000 1.094 338 T CA 0.281 62.383 62.100 0.003 0.000 1.088 338 T CB 0.154 69.008 68.868 -0.023 0.000 0.934 338 T HN 0.391 nan 8.240 nan 0.000 0.497 339 K N -0.209 120.184 120.400 -0.012 0.000 3.379 339 K HA -0.098 4.222 4.320 0.001 0.000 0.300 339 K C -0.712 175.875 176.600 -0.021 0.000 1.302 339 K CA 0.234 56.514 56.287 -0.011 0.000 0.877 339 K CB -2.015 30.483 32.500 -0.003 0.000 1.343 339 K HN 0.372 nan 8.250 nan 0.000 0.488 340 V N 1.063 120.954 119.914 -0.038 0.000 2.472 340 V HA 0.254 4.374 4.120 0.001 0.000 0.290 340 V C 0.666 176.733 176.094 -0.045 0.000 1.037 340 V CA -0.560 61.711 62.300 -0.048 0.000 0.908 340 V CB 1.768 33.545 31.823 -0.078 0.000 0.985 340 V HN 0.269 nan 8.190 nan 0.000 0.454 341 S N 3.388 119.078 115.700 -0.017 0.000 2.549 341 S HA 0.234 4.705 4.470 0.001 0.000 0.286 341 S C 1.456 176.063 174.600 0.012 0.000 1.314 341 S CA 0.107 58.325 58.200 0.031 0.000 1.062 341 S CB 1.063 64.303 63.200 0.068 0.000 0.865 341 S HN 1.034 nan 8.310 nan 0.000 0.498 342 A N 5.079 127.906 122.820 0.012 0.000 1.978 342 A HA -0.055 4.266 4.320 0.001 0.000 0.220 342 A C 1.613 179.166 177.584 -0.051 0.000 1.170 342 A CA 1.517 53.492 52.037 -0.103 0.000 0.636 342 A CB -0.938 17.992 19.000 -0.116 0.000 0.810 342 A HN 0.965 nan 8.150 nan 0.000 0.448 343 Y N -0.392 119.887 120.300 -0.035 0.000 2.181 343 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 343 Y C 2.518 178.375 175.900 -0.071 0.000 1.146 343 Y CA 1.928 60.021 58.100 -0.011 0.000 1.164 343 Y CB -0.201 38.254 38.460 -0.008 0.000 0.982 343 Y HN 0.533 nan 8.280 nan 0.000 0.515 344 E N 0.062 120.318 120.200 0.094 0.000 2.076 344 E HA -0.135 4.216 4.350 0.001 0.000 0.190 344 E C 2.097 178.686 176.600 -0.019 0.000 0.979 344 E CA 0.609 57.017 56.400 0.013 0.000 0.807 344 E CB -0.215 29.482 29.700 -0.005 0.000 0.761 344 E HN 0.409 nan 8.360 nan 0.000 0.454 345 L N 1.391 122.563 121.223 -0.084 0.000 1.990 345 L HA -0.232 4.108 4.340 0.001 0.000 0.213 345 L C 2.770 179.629 176.870 -0.018 0.000 1.072 345 L CA 1.776 56.523 54.840 -0.156 0.000 0.755 345 L CB -0.679 41.080 42.059 -0.499 0.000 0.889 345 L HN 0.407 nan 8.230 nan 0.000 0.432 346 I N -4.166 116.360 120.570 -0.073 0.000 2.546 346 I HA -0.130 4.041 4.170 0.001 0.000 0.255 346 I C 2.046 178.195 176.117 0.053 0.000 1.163 346 I CA 1.286 62.628 61.300 0.070 0.000 1.457 346 I CB -0.514 37.501 38.000 0.025 0.000 1.092 346 I HN 0.096 nan 8.210 nan 0.000 0.434 347 T N 0.209 114.773 114.554 0.017 0.000 2.983 347 T HA 0.080 4.430 4.350 0.001 0.000 0.250 347 T C 1.428 176.130 174.700 0.003 0.000 1.037 347 T CA 0.262 62.352 62.100 -0.017 0.000 1.142 347 T CB -0.128 68.680 68.868 -0.101 0.000 0.876 347 T HN 0.225 nan 8.240 nan 0.000 0.455 348 R N 1.977 122.488 120.500 0.018 0.000 4.556 348 R HA 0.268 4.609 4.340 0.001 0.000 0.197 348 R C -0.887 175.446 176.300 0.055 0.000 1.791 348 R CA -0.030 56.086 56.100 0.026 0.000 1.526 348 R CB -0.935 29.375 30.300 0.017 0.000 1.410 348 R HN 0.372 nan 8.270 nan 0.000 0.826 349 L N 0.411 121.665 121.223 0.052 0.000 2.334 349 L HA 0.416 4.756 4.340 0.001 0.000 0.272 349 L C 0.915 177.808 176.870 0.037 0.000 1.020 349 L CA -0.873 54.000 54.840 0.056 0.000 0.812 349 L CB 1.905 43.991 42.059 0.044 0.000 1.264 349 L HN 0.249 nan 8.230 nan 0.000 0.439 350 T N -2.963 111.613 114.554 0.036 0.000 2.862 350 T HA 0.148 4.499 4.350 0.001 0.000 0.276 350 T C 1.031 175.740 174.700 0.016 0.000 0.974 350 T CA -0.155 61.962 62.100 0.029 0.000 0.966 350 T CB 1.388 70.277 68.868 0.035 0.000 1.072 350 T HN 0.661 nan 8.240 nan 0.000 0.538 351 S N -0.670 115.040 115.700 0.016 0.000 2.603 351 S HA -0.033 4.437 4.470 0.001 0.000 0.229 351 S C 1.749 176.351 174.600 0.003 0.000 0.972 351 S CA 0.040 58.247 58.200 0.012 0.000 0.935 351 S CB -0.576 62.633 63.200 0.015 0.000 0.769 351 S HN 0.778 nan 8.310 nan 0.000 0.536 352 R N 1.022 121.521 120.500 -0.002 0.000 2.193 352 R HA 0.135 4.475 4.340 0.001 0.000 0.213 352 R C -0.242 176.044 176.300 -0.024 0.000 1.055 352 R CA 0.336 56.429 56.100 -0.012 0.000 0.995 352 R CB -0.061 30.230 30.300 -0.015 0.000 0.893 352 R HN 0.343 nan 8.270 nan 0.000 0.459 353 V N 2.506 122.404 119.914 -0.027 0.000 2.470 353 V HA 0.207 4.328 4.120 0.001 0.000 0.276 353 V C 0.566 176.634 176.094 -0.042 0.000 1.040 353 V CA -0.345 61.927 62.300 -0.046 0.000 1.008 353 V CB 0.874 32.663 31.823 -0.056 0.000 0.990 353 V HN 0.319 nan 8.190 nan 0.000 0.477 354 A N 7.597 130.386 122.820 -0.051 0.000 2.366 354 A HA 0.673 4.994 4.320 0.001 0.000 0.249 354 A C -0.035 177.511 177.584 -0.064 0.000 1.084 354 A CA -0.290 51.722 52.037 -0.042 0.000 0.794 354 A CB 0.272 19.246 19.000 -0.043 0.000 1.034 354 A HN 0.719 nan 8.150 nan 0.000 0.491 355 M N 1.801 121.373 119.600 -0.047 0.000 2.181 355 M HA 0.373 4.853 4.480 0.001 0.000 0.323 355 M C -0.540 175.672 176.300 -0.147 0.000 1.004 355 M CA 0.007 55.239 55.300 -0.112 0.000 0.941 355 M CB 1.246 33.844 32.600 -0.003 0.000 1.579 355 M HN 0.644 nan 8.290 nan 0.000 0.427 356 K N 2.359 122.585 120.400 -0.289 0.000 2.259 356 K HA 0.668 4.988 4.320 0.001 0.000 0.249 356 K C -1.666 174.647 176.600 -0.477 0.000 0.942 356 K CA -0.591 55.564 56.287 -0.220 0.000 0.816 356 K CB 2.420 34.851 32.500 -0.114 0.000 1.155 356 K HN 0.471 nan 8.250 nan 0.000 0.428 357 Y N 0.610 120.928 120.300 0.029 0.000 2.361 357 Y HA 0.312 4.862 4.550 0.001 0.000 0.337 357 Y C -0.224 175.697 175.900 0.035 0.000 0.965 357 Y CA -1.026 57.099 58.100 0.042 0.000 1.091 357 Y CB 1.884 40.370 38.460 0.044 0.000 1.182 357 Y HN 0.231 nan 8.280 nan 0.000 0.450 358 V N -0.160 119.837 119.914 0.138 0.000 2.769 358 V HA 0.768 4.888 4.120 0.001 0.000 0.312 358 V C -0.692 175.463 176.094 0.100 0.000 1.061 358 V CA -0.947 61.410 62.300 0.095 0.000 0.931 358 V CB 1.790 33.642 31.823 0.050 0.000 1.010 358 V HN 0.856 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 0.001 0.000 0.175 359 D CA 0.000 54.039 54.000 0.065 0.000 0.868 359 D CB 0.000 40.836 40.800 0.061 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683