REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b8t_1_C DATA FIRST_RESID 3 DATA SEQUENCE AATVVINRRA LRHNLQRLRE LAPASKMVAV VKANAYGHGL LETARTLPDA DATA SEQUENCE DAFGVARLEE ALRLRAGGIT KPVLLLEGFF DARDLPTISA QHFHTAVHNE DATA SEQUENCE EQLAALEEAS LDEPVTVWMX LDTGMHRLGV RPEQAEAFYH RLTQCKNVRQ DATA SEQUENCE PVNIVSHFAR ADEPKCGATE KQLAIFNTFC EGKPGQRSIA ASGGILLWPQ DATA SEQUENCE SHFDWVRPGI ILYGVSALED RSTGADFGCQ PVMSLTSSLI AVREHKAGEP DATA SEQUENCE VGYGGTWVSE RDTRLGVVAM GYGDGYPRAA PSGTPVLVNX XXVPIVGRVA DATA SEQUENCE MDMICVDLGP QAQDKAGDPV ILWGEGLPVE RIXXXXKVSA YELITRLTSR DATA SEQUENCE VAMKYVD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.529 177.584 -0.092 0.000 1.274 3 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 3 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 4 A N 0.406 123.170 122.820 -0.094 0.000 2.526 4 A HA 0.534 4.855 4.320 0.001 0.000 0.267 4 A C 0.157 177.679 177.584 -0.104 0.000 1.095 4 A CA 1.410 53.381 52.037 -0.109 0.000 0.775 4 A CB -1.076 17.868 19.000 -0.092 0.000 1.036 4 A HN 1.238 nan 8.150 nan 0.000 0.510 5 T N 1.845 116.321 114.554 -0.130 0.000 2.956 5 T HA 0.460 4.811 4.350 0.001 0.000 0.312 5 T C -0.882 173.721 174.700 -0.162 0.000 1.151 5 T CA -0.436 61.588 62.100 -0.125 0.000 1.024 5 T CB 1.682 70.486 68.868 -0.107 0.000 1.140 5 T HN 0.410 nan 8.240 nan 0.000 0.473 6 V N 3.055 122.874 119.914 -0.158 0.000 2.384 6 V HA 0.463 4.584 4.120 0.001 0.000 0.287 6 V C -0.307 175.672 176.094 -0.192 0.000 1.020 6 V CA -0.605 61.589 62.300 -0.177 0.000 0.850 6 V CB 1.663 33.387 31.823 -0.164 0.000 0.987 6 V HN 0.738 nan 8.190 nan 0.000 0.436 7 V N 6.589 126.410 119.914 -0.154 0.000 2.370 7 V HA 0.449 4.570 4.120 0.001 0.000 0.279 7 V C -0.092 175.935 176.094 -0.111 0.000 1.029 7 V CA -0.511 61.701 62.300 -0.146 0.000 0.870 7 V CB 1.537 33.310 31.823 -0.084 0.000 0.984 7 V HN 0.555 nan 8.190 nan 0.000 0.451 8 I N 4.518 124.971 120.570 -0.195 0.000 2.330 8 I HA 0.320 4.490 4.170 0.001 0.000 0.289 8 I C 0.243 176.406 176.117 0.078 0.000 1.001 8 I CA -0.453 60.822 61.300 -0.040 0.000 1.193 8 I CB 1.291 39.210 38.000 -0.135 0.000 1.345 8 I HN 0.538 nan 8.210 nan 0.000 0.461 9 N N 6.622 125.396 118.700 0.124 0.000 2.415 9 N HA 0.165 4.906 4.740 0.001 0.000 0.246 9 N C 1.051 176.648 175.510 0.145 0.000 1.078 9 N CA -0.101 53.018 53.050 0.115 0.000 0.942 9 N CB 0.847 39.387 38.487 0.088 0.000 1.140 9 N HN 0.440 nan 8.380 nan 0.000 0.501 10 R N 2.419 123.014 120.500 0.158 0.000 2.189 10 R HA -0.081 4.259 4.340 0.001 0.000 0.223 10 R C 1.710 178.073 176.300 0.104 0.000 1.092 10 R CA 0.787 56.977 56.100 0.150 0.000 0.989 10 R CB 0.139 30.526 30.300 0.145 0.000 0.876 10 R HN 0.469 nan 8.270 nan 0.000 0.457 11 R N 1.311 121.865 120.500 0.091 0.000 2.066 11 R HA -0.072 4.269 4.340 0.001 0.000 0.232 11 R C 2.118 178.470 176.300 0.086 0.000 1.131 11 R CA 1.692 57.838 56.100 0.077 0.000 0.955 11 R CB -0.343 29.994 30.300 0.062 0.000 0.851 11 R HN 0.192 nan 8.270 nan 0.000 0.432 12 A N 0.379 123.242 122.820 0.071 0.000 1.969 12 A HA -0.060 4.261 4.320 0.001 0.000 0.218 12 A C 1.963 179.592 177.584 0.076 0.000 1.169 12 A CA 0.928 52.996 52.037 0.051 0.000 0.635 12 A CB -0.501 18.517 19.000 0.029 0.000 0.810 12 A HN 0.349 nan 8.150 nan 0.000 0.445 13 L N 0.054 121.319 121.223 0.069 0.000 2.027 13 L HA -0.093 4.248 4.340 0.001 0.000 0.206 13 L C 2.496 179.377 176.870 0.019 0.000 1.074 13 L CA 1.814 56.669 54.840 0.024 0.000 0.745 13 L CB -0.690 41.402 42.059 0.055 0.000 0.898 13 L HN 0.356 nan 8.230 nan 0.000 0.433 14 R N -1.838 118.693 120.500 0.052 0.000 2.092 14 R HA -0.199 4.142 4.340 0.001 0.000 0.231 14 R C 2.239 178.562 176.300 0.038 0.000 1.119 14 R CA 1.402 57.523 56.100 0.035 0.000 0.970 14 R CB -0.692 29.634 30.300 0.042 0.000 0.864 14 R HN 0.550 nan 8.270 nan 0.000 0.440 15 H N 1.179 120.240 119.070 -0.015 0.000 2.353 15 H HA -0.064 4.493 4.556 0.001 0.000 0.300 15 H C 1.652 176.962 175.328 -0.031 0.000 1.090 15 H CA 1.897 57.936 56.048 -0.015 0.000 1.327 15 H CB 0.096 29.857 29.762 -0.002 0.000 1.383 15 H HN 0.099 nan 8.280 nan 0.000 0.508 16 N N 0.548 119.350 118.700 0.170 0.000 2.188 16 N HA -0.140 4.601 4.740 0.001 0.000 0.184 16 N C 2.120 177.595 175.510 -0.059 0.000 1.018 16 N CA 0.974 54.067 53.050 0.073 0.000 0.858 16 N CB -0.365 38.124 38.487 0.004 0.000 0.989 16 N HN 0.410 nan 8.380 nan 0.000 0.426 17 L N 0.704 121.878 121.223 -0.082 0.000 2.056 17 L HA -0.204 4.137 4.340 0.001 0.000 0.207 17 L C 2.348 179.149 176.870 -0.114 0.000 1.078 17 L CA 1.493 56.267 54.840 -0.110 0.000 0.749 17 L CB -0.139 41.862 42.059 -0.096 0.000 0.901 17 L HN 0.134 nan 8.230 nan 0.000 0.433 18 Q N 0.282 120.009 119.800 -0.122 0.000 2.079 18 Q HA -0.260 4.080 4.340 0.001 0.000 0.200 18 Q C 2.150 178.053 176.000 -0.161 0.000 0.974 18 Q CA 1.728 57.446 55.803 -0.141 0.000 0.840 18 Q CB -0.213 28.431 28.738 -0.157 0.000 0.898 18 Q HN 0.218 nan 8.270 nan 0.000 0.430 19 R N -0.227 120.151 120.500 -0.205 0.000 2.096 19 R HA -0.008 4.332 4.340 0.001 0.000 0.235 19 R C 1.927 178.176 176.300 -0.086 0.000 1.127 19 R CA 1.411 57.415 56.100 -0.159 0.000 0.968 19 R CB -0.621 29.604 30.300 -0.125 0.000 0.861 19 R HN 0.436 nan 8.270 nan 0.000 0.440 20 L N -0.120 121.047 121.223 -0.093 0.000 2.291 20 L HA 0.009 4.350 4.340 0.001 0.000 0.214 20 L C 2.268 179.068 176.870 -0.117 0.000 1.120 20 L CA 1.011 55.791 54.840 -0.100 0.000 0.799 20 L CB -0.218 41.769 42.059 -0.120 0.000 0.925 20 L HN 0.157 nan 8.230 nan 0.000 0.446 21 R N -0.081 120.350 120.500 -0.115 0.000 2.148 21 R HA -0.099 4.241 4.340 0.001 0.000 0.223 21 R C 1.811 178.058 176.300 -0.089 0.000 1.088 21 R CA 0.841 56.873 56.100 -0.114 0.000 0.985 21 R CB -0.112 30.122 30.300 -0.110 0.000 0.880 21 R HN 0.466 nan 8.270 nan 0.000 0.451 22 E N 0.628 120.782 120.200 -0.076 0.000 2.216 22 E HA -0.055 4.295 4.350 0.001 0.000 0.192 22 E C 1.816 178.401 176.600 -0.024 0.000 0.988 22 E CA 0.647 57.017 56.400 -0.049 0.000 0.834 22 E CB 0.155 29.825 29.700 -0.050 0.000 0.772 22 E HN 0.287 nan 8.360 nan 0.000 0.479 23 L N -0.156 121.049 121.223 -0.030 0.000 2.249 23 L HA 0.107 4.447 4.340 0.001 0.000 0.207 23 L C 1.256 178.132 176.870 0.010 0.000 1.090 23 L CA 0.284 55.129 54.840 0.009 0.000 0.802 23 L CB 0.227 42.291 42.059 0.007 0.000 0.947 23 L HN -0.037 nan 8.230 nan 0.000 0.453 24 A N 0.012 122.758 122.820 -0.123 0.000 3.218 24 A HA 0.361 4.682 4.320 0.001 0.000 0.321 24 A C -1.649 175.872 177.584 -0.105 0.000 1.012 24 A CA -0.933 50.961 52.037 -0.238 0.000 0.948 24 A CB -0.202 18.461 19.000 -0.563 0.000 1.050 24 A HN -0.027 nan 8.150 nan 0.000 0.492 25 P HA -0.125 nan 4.420 nan 0.000 0.223 25 P C 0.857 178.136 177.300 -0.035 0.000 1.144 25 P CA 1.693 64.773 63.100 -0.034 0.000 0.783 25 P CB 0.321 32.015 31.700 -0.010 0.000 0.771 26 A N -1.161 121.653 122.820 -0.009 0.000 2.535 26 A HA 0.392 4.712 4.320 0.001 0.000 0.273 26 A C 0.510 178.071 177.584 -0.037 0.000 1.267 26 A CA -0.065 51.966 52.037 -0.011 0.000 0.940 26 A CB 0.083 19.102 19.000 0.030 0.000 1.101 26 A HN 0.075 nan 8.150 nan 0.000 0.521 27 S N 0.285 115.930 115.700 -0.091 0.000 2.526 27 S HA 0.444 4.915 4.470 0.001 0.000 0.293 27 S C -0.333 174.090 174.600 -0.294 0.000 1.092 27 S CA -0.759 57.350 58.200 -0.152 0.000 0.980 27 S CB 1.695 64.844 63.200 -0.084 0.000 1.048 27 S HN 0.436 nan 8.310 nan 0.000 0.483 28 K N 0.930 120.989 120.400 -0.569 0.000 2.138 28 K HA 0.408 4.728 4.320 0.001 0.000 0.251 28 K C -0.686 175.645 176.600 -0.447 0.000 1.015 28 K CA -0.520 55.303 56.287 -0.773 0.000 0.917 28 K CB 0.356 31.803 32.500 -1.754 0.000 1.021 28 K HN 0.352 nan 8.250 nan 0.000 0.485 29 M N 1.554 120.985 119.600 -0.283 0.000 2.205 29 M HA 0.184 4.664 4.480 0.001 0.000 0.344 29 M C -1.355 174.993 176.300 0.081 0.000 1.085 29 M CA -0.510 54.742 55.300 -0.079 0.000 1.001 29 M CB 1.743 34.259 32.600 -0.139 0.000 1.626 29 M HN 0.183 nan 8.290 nan 0.000 0.442 30 V N 4.617 124.599 119.914 0.114 0.000 2.275 30 V HA 0.563 4.683 4.120 0.001 0.000 0.272 30 V C 0.099 176.168 176.094 -0.042 0.000 1.028 30 V CA -1.064 61.271 62.300 0.057 0.000 0.810 30 V CB 0.573 32.411 31.823 0.027 0.000 1.043 30 V HN 0.936 nan 8.190 nan 0.000 0.453 31 A N 5.256 128.003 122.820 -0.122 0.000 2.476 31 A HA 0.447 4.768 4.320 0.001 0.000 0.275 31 A C 0.099 177.732 177.584 0.081 0.000 1.133 31 A CA -0.055 51.943 52.037 -0.065 0.000 0.797 31 A CB 0.004 18.955 19.000 -0.082 0.000 1.081 31 A HN 0.634 nan 8.150 nan 0.000 0.510 32 V N 4.673 124.611 119.914 0.041 0.000 2.405 32 V HA 0.187 4.308 4.120 0.001 0.000 0.264 32 V C 0.937 177.159 176.094 0.214 0.000 1.048 32 V CA 0.478 62.851 62.300 0.121 0.000 0.966 32 V CB 0.880 32.771 31.823 0.114 0.000 1.015 32 V HN 0.955 nan 8.190 nan 0.000 0.477 33 V N 2.537 122.613 119.914 0.269 0.000 2.988 33 V HA 0.317 4.438 4.120 0.001 0.000 0.356 33 V C 0.649 176.900 176.094 0.261 0.000 1.380 33 V CA -0.675 61.808 62.300 0.304 0.000 1.184 33 V CB -0.506 31.442 31.823 0.210 0.000 1.204 33 V HN 0.835 nan 8.190 nan 0.000 0.530 34 K N 0.940 121.509 120.400 0.281 0.000 2.180 34 K HA 0.649 4.970 4.320 0.001 0.000 0.251 34 K C 0.648 177.328 176.600 0.134 0.000 1.014 34 K CA 0.271 56.656 56.287 0.164 0.000 0.913 34 K CB 0.741 33.316 32.500 0.125 0.000 1.008 34 K HN 1.296 nan 8.250 nan 0.000 0.490 35 A N 1.666 124.516 122.820 0.049 0.000 2.667 35 A HA -0.230 4.090 4.320 0.001 0.000 0.298 35 A C 0.353 177.964 177.584 0.044 0.000 1.483 35 A CA 0.992 53.033 52.037 0.006 0.000 0.738 35 A CB -2.473 16.472 19.000 -0.091 0.000 1.067 35 A HN 1.099 nan 8.150 nan 0.000 0.451 36 N N -2.193 116.548 118.700 0.068 0.000 2.740 36 N HA 0.050 4.791 4.740 0.001 0.000 0.248 36 N C 0.524 176.119 175.510 0.141 0.000 1.062 36 N CA 2.427 55.529 53.050 0.086 0.000 0.704 36 N CB -1.531 36.994 38.487 0.064 0.000 0.968 36 N HN 2.418 nan 8.380 nan 0.000 0.547 37 A N -0.376 122.561 122.820 0.195 0.000 2.739 37 A HA -0.215 4.106 4.320 0.001 0.000 0.296 37 A C 0.682 178.388 177.584 0.203 0.000 1.488 37 A CA 1.367 53.570 52.037 0.277 0.000 0.746 37 A CB -2.389 16.775 19.000 0.274 0.000 1.047 37 A HN 1.371 nan 8.150 nan 0.000 0.477 38 Y N -3.219 117.034 120.300 -0.079 0.000 3.929 38 Y HA -0.113 4.438 4.550 0.001 0.000 0.225 38 Y C 1.972 177.848 175.900 -0.040 0.000 1.200 38 Y CA 1.937 59.958 58.100 -0.131 0.000 1.791 38 Y CB -1.701 36.478 38.460 -0.467 0.000 1.561 38 Y HN 2.409 nan 8.280 nan 0.000 0.657 39 G N -1.636 107.215 108.800 0.086 0.000 2.176 39 G HA2 -0.385 3.575 3.960 0.001 0.000 0.253 39 G HA3 -0.385 3.575 3.960 0.001 0.000 0.253 39 G C 0.464 175.308 174.900 -0.094 0.000 0.979 39 G CA 0.571 45.660 45.100 -0.018 0.000 0.641 39 G HN 0.641 nan 8.290 nan 0.000 0.530 40 H N 0.009 119.078 119.070 -0.002 0.000 2.592 40 H HA 0.478 5.034 4.556 0.001 0.000 0.265 40 H C 1.484 176.924 175.328 0.186 0.000 0.955 40 H CA 1.137 57.229 56.048 0.073 0.000 1.175 40 H CB 0.880 30.701 29.762 0.098 0.000 1.433 40 H HN 1.464 nan 8.280 nan 0.000 0.537 41 G N 0.687 109.644 108.800 0.261 0.000 3.373 41 G HA2 -0.171 3.789 3.960 0.001 0.000 0.685 41 G HA3 -0.171 3.789 3.960 0.001 0.000 0.685 41 G C 0.338 175.344 174.900 0.178 0.000 1.166 41 G CA -0.100 45.145 45.100 0.241 0.000 1.063 41 G HN 0.254 nan 8.290 nan 0.000 0.481 42 L N 2.922 124.209 121.223 0.107 0.000 1.963 42 L HA -0.040 4.301 4.340 0.001 0.000 0.220 42 L C 2.662 179.513 176.870 -0.031 0.000 1.076 42 L CA 3.201 58.070 54.840 0.047 0.000 0.772 42 L CB -0.541 41.530 42.059 0.020 0.000 0.892 42 L HN 0.834 nan 8.230 nan 0.000 0.435 43 L N -0.688 120.509 121.223 -0.044 0.000 2.056 43 L HA -0.124 4.216 4.340 0.001 0.000 0.207 43 L C 2.475 179.272 176.870 -0.122 0.000 1.078 43 L CA 1.601 56.380 54.840 -0.100 0.000 0.749 43 L CB -0.844 41.170 42.059 -0.074 0.000 0.901 43 L HN 0.324 nan 8.230 nan 0.000 0.433 44 E N -0.824 119.304 120.200 -0.120 0.000 2.110 44 E HA -0.159 4.192 4.350 0.001 0.000 0.193 44 E C 2.117 178.662 176.600 -0.091 0.000 0.988 44 E CA 1.648 57.898 56.400 -0.248 0.000 0.804 44 E CB -0.561 28.733 29.700 -0.677 0.000 0.745 44 E HN 0.482 nan 8.360 nan 0.000 0.458 45 T N 1.027 115.610 114.554 0.048 0.000 2.867 45 T HA -0.056 4.294 4.350 0.001 0.000 0.268 45 T C 1.863 176.593 174.700 0.050 0.000 1.057 45 T CA 1.236 63.411 62.100 0.125 0.000 1.136 45 T CB -0.078 68.931 68.868 0.235 0.000 0.874 45 T HN 0.261 nan 8.240 nan 0.000 0.466 46 A N 1.888 124.634 122.820 -0.124 0.000 1.872 46 A HA -0.029 4.291 4.320 0.001 0.000 0.214 46 A C 2.324 179.866 177.584 -0.070 0.000 1.187 46 A CA 0.921 52.734 52.037 -0.373 0.000 0.614 46 A CB -0.378 18.110 19.000 -0.853 0.000 0.826 46 A HN 0.356 nan 8.150 nan 0.000 0.442 47 R N -0.613 119.838 120.500 -0.083 0.000 2.241 47 R HA -0.060 4.281 4.340 0.001 0.000 0.224 47 R C 1.505 177.815 176.300 0.016 0.000 1.101 47 R CA 1.518 57.600 56.100 -0.029 0.000 0.995 47 R CB -0.491 29.764 30.300 -0.075 0.000 0.870 47 R HN 0.480 nan 8.270 nan 0.000 0.463 48 T N 0.594 115.168 114.554 0.032 0.000 3.067 48 T HA 0.134 4.484 4.350 0.001 0.000 0.261 48 T C 0.935 175.684 174.700 0.083 0.000 1.110 48 T CA 0.620 62.753 62.100 0.055 0.000 1.113 48 T CB 0.232 69.144 68.868 0.073 0.000 0.917 48 T HN 0.094 nan 8.240 nan 0.000 0.499 49 L N 2.323 123.630 121.223 0.141 0.000 2.892 49 L HA 0.258 4.599 4.340 0.001 0.000 0.251 49 L C -1.658 175.323 176.870 0.185 0.000 1.339 49 L CA -1.404 53.526 54.840 0.149 0.000 0.900 49 L CB 0.975 43.134 42.059 0.167 0.000 1.246 49 L HN -0.074 nan 8.230 nan 0.000 0.524 50 P HA -0.142 nan 4.420 nan 0.000 0.236 50 P C 0.639 177.970 177.300 0.052 0.000 1.172 50 P CA 0.960 64.132 63.100 0.121 0.000 0.759 50 P CB 0.389 32.136 31.700 0.078 0.000 0.843 51 D N -0.161 120.248 120.400 0.015 0.000 2.354 51 D HA 0.119 4.760 4.640 0.001 0.000 0.209 51 D C 0.592 176.840 176.300 -0.088 0.000 1.015 51 D CA -0.090 53.892 54.000 -0.030 0.000 0.867 51 D CB -0.174 40.606 40.800 -0.033 0.000 0.933 51 D HN -0.007 nan 8.370 nan 0.000 0.520 52 A N 0.499 123.228 122.820 -0.152 0.000 2.477 52 A HA 0.060 4.381 4.320 0.001 0.000 0.246 52 A C 1.090 178.518 177.584 -0.260 0.000 1.078 52 A CA -0.079 51.778 52.037 -0.301 0.000 0.770 52 A CB 0.306 18.912 19.000 -0.657 0.000 1.011 52 A HN 0.204 nan 8.150 nan 0.000 0.494 53 D N 0.859 121.166 120.400 -0.156 0.000 2.178 53 D HA 0.167 4.807 4.640 0.001 0.000 0.202 53 D C 0.800 177.148 176.300 0.080 0.000 0.974 53 D CA 1.962 55.966 54.000 0.006 0.000 0.841 53 D CB 0.154 40.958 40.800 0.006 0.000 0.953 53 D HN 0.756 nan 8.370 nan 0.000 0.478 54 A N -0.614 122.152 122.820 -0.090 0.000 2.564 54 A HA 0.578 4.899 4.320 0.001 0.000 0.291 54 A C -1.872 175.452 177.584 -0.433 0.000 1.102 54 A CA -0.723 51.220 52.037 -0.156 0.000 0.660 54 A CB 0.727 19.735 19.000 0.012 0.000 1.283 54 A HN -0.013 nan 8.150 nan 0.000 0.430 55 F N -0.034 119.918 119.950 0.002 0.000 2.540 55 F HA 0.623 5.151 4.527 0.001 0.000 0.317 55 F C 0.863 176.631 175.800 -0.053 0.000 1.104 55 F CA -0.206 57.786 58.000 -0.014 0.000 0.913 55 F CB 2.768 41.763 39.000 -0.009 0.000 1.170 55 F HN 0.818 nan 8.300 nan 0.000 0.450 56 G N 1.607 110.494 108.800 0.145 0.000 2.379 56 G HA2 0.644 4.605 3.960 0.001 0.000 0.327 56 G HA3 0.644 4.605 3.960 0.001 0.000 0.327 56 G C -1.294 173.642 174.900 0.061 0.000 1.145 56 G CA -0.755 44.368 45.100 0.038 0.000 0.905 56 G HN 0.696 nan 8.290 nan 0.000 0.466 57 V N -0.848 119.064 119.914 -0.002 0.000 3.130 57 V HA 0.846 4.967 4.120 0.001 0.000 0.310 57 V C 0.788 176.871 176.094 -0.018 0.000 1.158 57 V CA -0.253 62.044 62.300 -0.005 0.000 1.029 57 V CB 1.331 33.115 31.823 -0.065 0.000 1.057 57 V HN 1.010 nan 8.190 nan 0.000 0.436 58 A N 1.403 124.228 122.820 0.007 0.000 1.935 58 A HA 0.448 4.768 4.320 0.001 0.000 0.214 58 A C 1.226 178.826 177.584 0.026 0.000 1.178 58 A CA 0.818 52.873 52.037 0.031 0.000 0.640 58 A CB -0.111 18.922 19.000 0.054 0.000 0.825 58 A HN 0.857 nan 8.150 nan 0.000 0.447 59 R N -2.257 118.231 120.500 -0.019 0.000 2.808 59 R HA 0.514 4.854 4.340 0.001 0.000 0.272 59 R C 0.538 176.748 176.300 -0.150 0.000 0.995 59 R CA -0.429 55.630 56.100 -0.069 0.000 0.917 59 R CB 1.372 31.716 30.300 0.074 0.000 1.217 59 R HN 0.210 nan 8.270 nan 0.000 0.471 60 L N 1.133 122.229 121.223 -0.211 0.000 2.095 60 L HA 0.081 4.421 4.340 0.001 0.000 0.204 60 L C 0.990 177.783 176.870 -0.129 0.000 1.080 60 L CA 1.478 56.195 54.840 -0.204 0.000 0.759 60 L CB -0.222 41.740 42.059 -0.162 0.000 0.914 60 L HN 0.724 nan 8.230 nan 0.000 0.439 61 E N 0.709 120.880 120.200 -0.048 0.000 2.549 61 E HA -0.401 3.950 4.350 0.001 0.000 0.249 61 E C 1.924 178.504 176.600 -0.033 0.000 1.084 61 E CA 2.820 59.212 56.400 -0.014 0.000 1.243 61 E CB -0.703 29.005 29.700 0.014 0.000 1.105 61 E HN 0.735 nan 8.360 nan 0.000 0.477 62 E N -0.120 120.044 120.200 -0.060 0.000 2.106 62 E HA -0.102 4.248 4.350 0.001 0.000 0.192 62 E C 2.164 178.695 176.600 -0.115 0.000 0.984 62 E CA 0.825 57.187 56.400 -0.062 0.000 0.806 62 E CB -0.173 29.498 29.700 -0.048 0.000 0.750 62 E HN 0.375 nan 8.360 nan 0.000 0.458 63 A N 1.389 124.069 122.820 -0.234 0.000 1.873 63 A HA -0.135 4.185 4.320 0.001 0.000 0.215 63 A C 2.211 179.696 177.584 -0.166 0.000 1.186 63 A CA 0.972 52.754 52.037 -0.425 0.000 0.616 63 A CB -0.634 17.717 19.000 -1.082 0.000 0.823 63 A HN 0.118 nan 8.150 nan 0.000 0.442 64 L N -1.171 120.040 121.223 -0.020 0.000 2.083 64 L HA -0.159 4.181 4.340 0.001 0.000 0.209 64 L C 2.770 179.702 176.870 0.103 0.000 1.083 64 L CA 1.634 56.590 54.840 0.194 0.000 0.752 64 L CB -0.382 41.767 42.059 0.151 0.000 0.899 64 L HN 0.437 nan 8.230 nan 0.000 0.433 65 R N 0.265 120.785 120.500 0.033 0.000 2.115 65 R HA -0.128 4.212 4.340 0.001 0.000 0.230 65 R C 2.259 178.561 176.300 0.004 0.000 1.111 65 R CA 1.045 57.155 56.100 0.016 0.000 0.976 65 R CB -0.057 30.242 30.300 -0.001 0.000 0.870 65 R HN 0.316 nan 8.270 nan 0.000 0.445 66 L N 0.034 121.250 121.223 -0.011 0.000 2.027 66 L HA -0.123 4.217 4.340 0.001 0.000 0.206 66 L C 2.583 179.468 176.870 0.025 0.000 1.074 66 L CA 0.973 55.790 54.840 -0.038 0.000 0.745 66 L CB -0.374 41.632 42.059 -0.088 0.000 0.898 66 L HN 0.124 nan 8.230 nan 0.000 0.433 67 R N 0.247 120.815 120.500 0.113 0.000 2.096 67 R HA -0.109 4.231 4.340 0.001 0.000 0.235 67 R C 2.259 178.598 176.300 0.065 0.000 1.127 67 R CA 1.438 57.612 56.100 0.124 0.000 0.968 67 R CB -0.875 29.540 30.300 0.192 0.000 0.861 67 R HN 0.355 nan 8.270 nan 0.000 0.440 68 A N 0.380 123.234 122.820 0.056 0.000 1.972 68 A HA -0.058 4.263 4.320 0.001 0.000 0.219 68 A C 2.213 179.806 177.584 0.015 0.000 1.169 68 A CA 1.727 53.784 52.037 0.032 0.000 0.635 68 A CB -0.735 18.283 19.000 0.030 0.000 0.810 68 A HN 0.419 nan 8.150 nan 0.000 0.446 69 G N -2.205 106.597 108.800 0.003 0.000 2.920 69 G HA2 0.363 4.323 3.960 0.001 0.000 0.208 69 G HA3 0.363 4.323 3.960 0.001 0.000 0.208 69 G C 1.083 175.975 174.900 -0.013 0.000 1.159 69 G CA 0.555 45.646 45.100 -0.014 0.000 0.784 69 G HN 1.656 nan 8.290 nan 0.000 0.535 70 G N -0.572 108.229 108.800 0.002 0.000 2.159 70 G HA2 -0.233 3.728 3.960 0.001 0.000 0.227 70 G HA3 -0.233 3.728 3.960 0.001 0.000 0.227 70 G C 0.129 175.037 174.900 0.013 0.000 0.986 70 G CA -0.159 44.946 45.100 0.007 0.000 0.651 70 G HN 0.288 nan 8.290 nan 0.000 0.523 71 I N 2.042 122.616 120.570 0.008 0.000 2.471 71 I HA 0.357 4.528 4.170 0.001 0.000 0.286 71 I C 1.678 177.843 176.117 0.081 0.000 1.079 71 I CA 1.008 62.322 61.300 0.022 0.000 1.398 71 I CB 1.440 39.400 38.000 -0.066 0.000 1.403 71 I HN 0.105 nan 8.210 nan 0.000 0.530 72 T N 4.215 118.829 114.554 0.100 0.000 3.037 72 T HA 0.140 4.491 4.350 0.001 0.000 0.251 72 T C 0.942 175.717 174.700 0.125 0.000 1.079 72 T CA -0.061 62.095 62.100 0.093 0.000 1.067 72 T CB -0.058 68.844 68.868 0.056 0.000 0.948 72 T HN 0.377 nan 8.240 nan 0.000 0.496 73 K N 1.943 122.461 120.400 0.196 0.000 2.286 73 K HA 0.191 4.511 4.320 0.001 0.000 0.256 73 K C -2.652 174.051 176.600 0.171 0.000 0.999 73 K CA -1.444 54.956 56.287 0.189 0.000 0.908 73 K CB -0.042 32.609 32.500 0.251 0.000 0.981 73 K HN 0.005 nan 8.250 nan 0.000 0.500 74 P HA 0.049 nan 4.420 nan 0.000 0.271 74 P C -1.203 176.088 177.300 -0.014 0.000 1.216 74 P CA -0.150 62.895 63.100 -0.091 0.000 0.776 74 P CB 0.732 32.255 31.700 -0.295 0.000 0.881 75 V N 4.399 124.323 119.914 0.016 0.000 2.487 75 V HA 0.302 4.423 4.120 0.001 0.000 0.298 75 V C -0.225 175.839 176.094 -0.050 0.000 1.028 75 V CA -0.713 61.605 62.300 0.029 0.000 0.860 75 V CB 1.715 33.527 31.823 -0.018 0.000 0.991 75 V HN 0.340 nan 8.190 nan 0.000 0.427 76 L N 6.316 127.503 121.223 -0.061 0.000 2.257 76 L HA 0.512 4.853 4.340 0.001 0.000 0.290 76 L C -0.309 176.516 176.870 -0.075 0.000 1.044 76 L CA 0.099 54.906 54.840 -0.056 0.000 0.810 76 L CB 0.893 42.853 42.059 -0.166 0.000 1.193 76 L HN 0.559 nan 8.230 nan 0.000 0.425 77 L N 7.079 128.281 121.223 -0.035 0.000 2.385 77 L HA 0.115 4.455 4.340 0.001 0.000 0.285 77 L C 1.256 178.113 176.870 -0.022 0.000 1.125 77 L CA -0.151 54.655 54.840 -0.057 0.000 0.890 77 L CB 0.276 42.320 42.059 -0.026 0.000 1.251 77 L HN 0.793 nan 8.230 nan 0.000 0.445 78 L N 1.932 123.126 121.223 -0.048 0.000 2.187 78 L HA -0.203 4.137 4.340 0.001 0.000 0.213 78 L C 2.260 179.144 176.870 0.023 0.000 1.100 78 L CA 1.639 56.448 54.840 -0.051 0.000 0.765 78 L CB -0.169 41.841 42.059 -0.082 0.000 0.904 78 L HN 0.767 nan 8.230 nan 0.000 0.437 79 E N -1.045 119.201 120.200 0.077 0.000 2.399 79 E HA 0.276 4.626 4.350 0.001 0.000 0.206 79 E C 0.794 177.611 176.600 0.362 0.000 0.812 79 E CA 0.621 57.138 56.400 0.195 0.000 1.138 79 E CB 1.132 30.953 29.700 0.203 0.000 1.140 79 E HN 0.192 nan 8.360 nan 0.000 0.536 80 G N 0.790 109.666 108.800 0.128 0.000 2.341 80 G HA2 0.217 4.178 3.960 0.001 0.000 0.293 80 G HA3 0.217 4.178 3.960 0.001 0.000 0.293 80 G C -1.356 173.392 174.900 -0.253 0.000 1.298 80 G CA -0.559 44.525 45.100 -0.027 0.000 0.868 80 G HN 0.256 nan 8.290 nan 0.000 0.540 81 F N 0.131 119.960 119.950 -0.201 0.000 2.438 81 F HA 0.668 5.196 4.527 0.001 0.000 0.356 81 F C 0.467 176.241 175.800 -0.044 0.000 1.099 81 F CA -1.104 56.749 58.000 -0.245 0.000 1.185 81 F CB 0.451 39.389 39.000 -0.103 0.000 1.115 81 F HN 0.169 nan 8.300 nan 0.000 0.526 82 F N 0.839 120.850 119.950 0.102 0.000 2.789 82 F HA 0.187 4.715 4.527 0.001 0.000 0.300 82 F C 0.670 176.518 175.800 0.080 0.000 1.132 82 F CA -0.233 57.791 58.000 0.040 0.000 1.404 82 F CB -0.433 38.599 39.000 0.053 0.000 1.114 82 F HN 0.548 nan 8.300 nan 0.000 0.584 83 D N -0.809 119.785 120.400 0.323 0.000 2.934 83 D HA 0.417 5.058 4.640 0.001 0.000 0.230 83 D C 0.696 177.197 176.300 0.334 0.000 1.204 83 D CA -0.074 54.081 54.000 0.258 0.000 0.873 83 D CB 2.466 43.377 40.800 0.185 0.000 1.645 83 D HN -0.018 nan 8.370 nan 0.000 0.502 84 A N 3.706 126.681 122.820 0.259 0.000 2.019 84 A HA -0.143 4.177 4.320 0.001 0.000 0.219 84 A C 1.720 179.360 177.584 0.093 0.000 1.164 84 A CA 1.041 53.221 52.037 0.238 0.000 0.644 84 A CB -0.165 18.929 19.000 0.157 0.000 0.805 84 A HN 0.614 nan 8.150 nan 0.000 0.449 85 R N -0.173 120.374 120.500 0.077 0.000 2.339 85 R HA -0.016 4.324 4.340 0.001 0.000 0.199 85 R C 0.339 176.636 176.300 -0.005 0.000 1.018 85 R CA 0.808 56.923 56.100 0.026 0.000 1.036 85 R CB -0.080 30.241 30.300 0.035 0.000 0.899 85 R HN 0.437 nan 8.270 nan 0.000 0.473 86 D N 0.557 120.953 120.400 -0.008 0.000 2.305 86 D HA -0.003 4.637 4.640 0.001 0.000 0.206 86 D C 1.845 178.020 176.300 -0.207 0.000 0.974 86 D CA 0.372 54.336 54.000 -0.059 0.000 0.871 86 D CB 0.152 40.961 40.800 0.015 0.000 0.947 86 D HN 0.155 nan 8.370 nan 0.000 0.516 87 L N 1.022 122.037 121.223 -0.348 0.000 2.051 87 L HA -0.176 4.165 4.340 0.001 0.000 0.214 87 L C -0.460 176.258 176.870 -0.252 0.000 1.076 87 L CA 1.576 56.154 54.840 -0.436 0.000 0.758 87 L CB -1.457 40.368 42.059 -0.389 0.000 0.890 87 L HN 0.054 nan 8.230 nan 0.000 0.433 88 P HA -0.170 nan 4.420 nan 0.000 0.216 88 P C 1.766 178.976 177.300 -0.150 0.000 1.153 88 P CA 1.624 64.641 63.100 -0.139 0.000 0.848 88 P CB -0.023 31.619 31.700 -0.096 0.000 0.787 89 T N -1.672 112.805 114.554 -0.128 0.000 2.857 89 T HA -0.054 4.297 4.350 0.001 0.000 0.266 89 T C 1.728 176.307 174.700 -0.200 0.000 1.048 89 T CA 0.844 62.866 62.100 -0.130 0.000 1.139 89 T CB -0.831 68.007 68.868 -0.050 0.000 0.874 89 T HN -0.102 nan 8.240 nan 0.000 0.455 90 I N 1.022 121.506 120.570 -0.143 0.000 2.315 90 I HA -0.107 4.064 4.170 0.001 0.000 0.248 90 I C 2.848 178.833 176.117 -0.221 0.000 1.117 90 I CA 1.282 62.528 61.300 -0.090 0.000 1.404 90 I CB -0.452 37.515 38.000 -0.056 0.000 1.071 90 I HN 0.324 nan 8.210 nan 0.000 0.419 91 S N 0.757 116.313 115.700 -0.240 0.000 2.355 91 S HA -0.126 4.345 4.470 0.001 0.000 0.222 91 S C 2.232 176.569 174.600 -0.438 0.000 1.031 91 S CA 1.323 59.362 58.200 -0.269 0.000 0.993 91 S CB -0.170 62.903 63.200 -0.212 0.000 0.859 91 S HN 0.437 nan 8.310 nan 0.000 0.453 92 A N 0.922 123.513 122.820 -0.382 0.000 1.930 92 A HA -0.015 4.305 4.320 0.001 0.000 0.217 92 A C 2.152 179.439 177.584 -0.495 0.000 1.175 92 A CA 1.222 53.019 52.037 -0.400 0.000 0.627 92 A CB -0.521 18.341 19.000 -0.230 0.000 0.815 92 A HN 0.596 nan 8.150 nan 0.000 0.443 93 Q N -1.024 118.440 119.800 -0.559 0.000 2.451 93 Q HA -0.007 4.333 4.340 0.001 0.000 0.206 93 Q C -0.620 175.055 176.000 -0.541 0.000 0.947 93 Q CA 0.545 55.932 55.803 -0.693 0.000 0.937 93 Q CB -0.209 27.643 28.738 -1.478 0.000 1.025 93 Q HN 0.878 nan 8.270 nan 0.000 0.511 94 H N -1.341 117.526 119.070 -0.338 0.000 2.756 94 H HA -0.160 4.397 4.556 0.001 0.000 0.315 94 H C -0.928 174.458 175.328 0.097 0.000 1.210 94 H CA 0.371 56.377 56.048 -0.071 0.000 1.150 94 H CB -2.562 27.193 29.762 -0.013 0.000 1.463 94 H HN 0.204 nan 8.280 nan 0.000 0.427 95 F N 0.373 120.400 119.950 0.130 0.000 2.394 95 F HA 0.296 4.824 4.527 0.001 0.000 0.340 95 F C 1.402 177.361 175.800 0.264 0.000 1.105 95 F CA -0.799 57.272 58.000 0.119 0.000 1.124 95 F CB 0.865 39.894 39.000 0.048 0.000 1.145 95 F HN 0.264 nan 8.300 nan 0.000 0.505 96 H N 0.826 120.063 119.070 0.278 0.000 2.481 96 H HA 0.322 4.879 4.556 0.001 0.000 0.339 96 H C -0.220 175.234 175.328 0.209 0.000 1.131 96 H CA -0.692 55.488 56.048 0.221 0.000 1.301 96 H CB 2.150 32.055 29.762 0.238 0.000 1.476 96 H HN 0.455 nan 8.280 nan 0.000 0.529 97 T N 0.750 115.514 114.554 0.349 0.000 2.906 97 T HA 0.588 4.939 4.350 0.001 0.000 0.295 97 T C -0.866 174.011 174.700 0.295 0.000 1.075 97 T CA -0.593 61.680 62.100 0.287 0.000 1.005 97 T CB 1.210 70.278 68.868 0.333 0.000 1.136 97 T HN 0.715 nan 8.240 nan 0.000 0.498 98 A N 1.875 124.825 122.820 0.217 0.000 2.279 98 A HA 0.780 5.101 4.320 0.001 0.000 0.303 98 A C -0.882 176.787 177.584 0.143 0.000 1.108 98 A CA -0.485 51.679 52.037 0.212 0.000 0.830 98 A CB 0.826 19.922 19.000 0.161 0.000 1.106 98 A HN 0.744 nan 8.150 nan 0.000 0.493 99 V N 2.117 122.122 119.914 0.151 0.000 2.488 99 V HA 0.324 4.445 4.120 0.001 0.000 0.293 99 V C -0.134 176.024 176.094 0.106 0.000 1.027 99 V CA -0.164 62.188 62.300 0.087 0.000 0.862 99 V CB 1.027 32.985 31.823 0.226 0.000 1.008 99 V HN 1.163 nan 8.190 nan 0.000 0.428 100 H N 2.012 121.113 119.070 0.053 0.000 3.046 100 H HA 0.382 4.939 4.556 0.001 0.000 0.262 100 H C 0.347 175.618 175.328 -0.095 0.000 1.044 100 H CA 0.035 56.027 56.048 -0.092 0.000 1.209 100 H CB 0.312 30.034 29.762 -0.067 0.000 1.507 100 H HN 0.607 nan 8.280 nan 0.000 0.507 101 N N -0.521 118.221 118.700 0.071 0.000 2.629 101 N HA 0.101 4.842 4.740 0.001 0.000 0.279 101 N C 0.753 176.454 175.510 0.318 0.000 1.344 101 N CA -0.629 52.547 53.050 0.209 0.000 0.789 101 N CB 1.486 40.070 38.487 0.163 0.000 1.508 101 N HN 0.004 nan 8.380 nan 0.000 0.516 102 E N 0.151 120.502 120.200 0.252 0.000 2.077 102 E HA -0.186 4.164 4.350 0.001 0.000 0.193 102 E C 0.894 177.524 176.600 0.049 0.000 0.989 102 E CA 1.736 58.225 56.400 0.149 0.000 0.800 102 E CB -0.151 29.614 29.700 0.109 0.000 0.746 102 E HN 0.681 nan 8.360 nan 0.000 0.452 103 E N 0.226 120.448 120.200 0.037 0.000 2.085 103 E HA -0.213 4.138 4.350 0.001 0.000 0.194 103 E C 2.217 178.805 176.600 -0.020 0.000 0.994 103 E CA 1.681 58.086 56.400 0.009 0.000 0.801 103 E CB -0.155 29.549 29.700 0.007 0.000 0.743 103 E HN 0.391 nan 8.360 nan 0.000 0.453 104 Q N -0.417 119.324 119.800 -0.099 0.000 2.123 104 Q HA -0.084 4.257 4.340 0.001 0.000 0.199 104 Q C 2.129 178.126 176.000 -0.005 0.000 0.966 104 Q CA 0.747 56.431 55.803 -0.198 0.000 0.845 104 Q CB -0.062 28.362 28.738 -0.523 0.000 0.907 104 Q HN 0.199 nan 8.270 nan 0.000 0.439 105 L N 0.384 121.582 121.223 -0.043 0.000 2.093 105 L HA -0.059 4.282 4.340 0.001 0.000 0.208 105 L C 2.019 178.831 176.870 -0.098 0.000 1.085 105 L CA 2.021 56.771 54.840 -0.150 0.000 0.755 105 L CB -0.673 41.091 42.059 -0.491 0.000 0.904 105 L HN 0.099 nan 8.230 nan 0.000 0.435 106 A N -0.578 122.208 122.820 -0.057 0.000 1.929 106 A HA 0.061 4.382 4.320 0.001 0.000 0.216 106 A C 2.466 180.056 177.584 0.010 0.000 1.176 106 A CA 1.295 53.314 52.037 -0.030 0.000 0.628 106 A CB -1.056 17.935 19.000 -0.016 0.000 0.816 106 A HN 0.544 nan 8.150 nan 0.000 0.444 107 A N 0.008 122.863 122.820 0.058 0.000 1.940 107 A HA -0.188 4.133 4.320 0.001 0.000 0.221 107 A C 2.087 179.720 177.584 0.082 0.000 1.190 107 A CA 1.849 53.956 52.037 0.116 0.000 0.647 107 A CB -0.611 18.555 19.000 0.277 0.000 0.821 107 A HN 0.493 nan 8.150 nan 0.000 0.457 108 L N -1.307 119.960 121.223 0.074 0.000 2.375 108 L HA -0.035 4.305 4.340 0.001 0.000 0.215 108 L C 2.271 179.124 176.870 -0.028 0.000 1.108 108 L CA 0.687 55.542 54.840 0.025 0.000 0.830 108 L CB -0.348 41.736 42.059 0.041 0.000 0.959 108 L HN 0.487 nan 8.230 nan 0.000 0.457 109 E N 0.287 120.464 120.200 -0.038 0.000 2.216 109 E HA -0.117 4.233 4.350 0.001 0.000 0.192 109 E C 1.014 177.591 176.600 -0.038 0.000 0.988 109 E CA 0.750 57.118 56.400 -0.053 0.000 0.834 109 E CB 0.251 29.913 29.700 -0.064 0.000 0.772 109 E HN 0.569 nan 8.360 nan 0.000 0.479 110 E N 0.222 120.407 120.200 -0.025 0.000 2.562 110 E HA 0.253 4.604 4.350 0.001 0.000 0.214 110 E C 0.266 176.854 176.600 -0.020 0.000 0.979 110 E CA -0.228 56.160 56.400 -0.020 0.000 1.002 110 E CB 1.015 30.709 29.700 -0.011 0.000 1.048 110 E HN 0.008 nan 8.360 nan 0.000 0.488 111 A N 1.972 124.777 122.820 -0.025 0.000 2.272 111 A HA 0.427 4.748 4.320 0.001 0.000 0.275 111 A C 0.316 177.874 177.584 -0.043 0.000 1.096 111 A CA -0.358 51.658 52.037 -0.035 0.000 0.822 111 A CB 0.543 19.512 19.000 -0.051 0.000 1.088 111 A HN 0.115 nan 8.150 nan 0.000 0.495 112 S N 0.337 116.009 115.700 -0.047 0.000 2.774 112 S HA 0.659 5.130 4.470 0.001 0.000 0.297 112 S C -0.821 173.744 174.600 -0.058 0.000 1.143 112 S CA -0.533 57.639 58.200 -0.047 0.000 1.090 112 S CB 0.135 63.313 63.200 -0.037 0.000 1.019 112 S HN 0.553 nan 8.310 nan 0.000 0.482 113 L N 2.120 123.303 121.223 -0.066 0.000 2.354 113 L HA 0.555 4.896 4.340 0.001 0.000 0.269 113 L C 0.216 177.043 176.870 -0.072 0.000 1.005 113 L CA -1.047 53.745 54.840 -0.080 0.000 0.819 113 L CB 1.508 43.507 42.059 -0.100 0.000 1.311 113 L HN 0.441 nan 8.230 nan 0.000 0.423 114 D N 0.542 120.896 120.400 -0.076 0.000 2.264 114 D HA -0.031 4.610 4.640 0.001 0.000 0.208 114 D C 0.010 176.272 176.300 -0.063 0.000 0.966 114 D CA 1.279 55.242 54.000 -0.063 0.000 0.864 114 D CB 0.433 41.197 40.800 -0.061 0.000 0.933 114 D HN 0.548 nan 8.370 nan 0.000 0.499 115 E N -0.101 120.049 120.200 -0.084 0.000 2.340 115 E HA 0.310 4.661 4.350 0.001 0.000 0.273 115 E C -2.524 174.024 176.600 -0.086 0.000 0.891 115 E CA -1.888 54.466 56.400 -0.076 0.000 0.757 115 E CB 3.102 32.748 29.700 -0.089 0.000 1.231 115 E HN -0.098 nan 8.360 nan 0.000 0.439 116 P HA 0.097 nan 4.420 nan 0.000 0.274 116 P C -0.592 176.661 177.300 -0.079 0.000 1.256 116 P CA -0.419 62.636 63.100 -0.075 0.000 0.795 116 P CB 0.801 32.460 31.700 -0.068 0.000 1.038 117 V N -2.992 116.874 119.914 -0.080 0.000 2.628 117 V HA 0.507 4.628 4.120 0.001 0.000 0.306 117 V C -0.016 176.024 176.094 -0.090 0.000 1.045 117 V CA -0.608 61.652 62.300 -0.067 0.000 0.905 117 V CB 1.210 33.001 31.823 -0.053 0.000 0.997 117 V HN 0.425 nan 8.190 nan 0.000 0.436 118 T N 3.842 118.307 114.554 -0.148 0.000 2.851 118 T HA 0.532 4.882 4.350 0.001 0.000 0.298 118 T C -0.150 174.463 174.700 -0.145 0.000 0.977 118 T CA 0.141 62.062 62.100 -0.298 0.000 1.126 118 T CB 0.898 69.294 68.868 -0.787 0.000 0.916 118 T HN 0.705 nan 8.240 nan 0.000 0.529 119 V N 3.701 123.523 119.914 -0.152 0.000 2.864 119 V HA 0.538 4.658 4.120 0.001 0.000 0.314 119 V C -1.229 174.809 176.094 -0.094 0.000 1.073 119 V CA -1.007 61.288 62.300 -0.008 0.000 0.956 119 V CB 2.229 34.061 31.823 0.016 0.000 1.023 119 V HN 0.917 nan 8.190 nan 0.000 0.435 120 W N 3.945 125.265 121.300 0.033 0.000 2.463 120 W HA 0.625 5.286 4.660 0.001 0.000 0.316 120 W C 0.260 176.839 176.519 0.099 0.000 1.004 120 W CA -0.357 57.019 57.345 0.051 0.000 1.309 120 W CB 1.611 31.085 29.460 0.024 0.000 1.288 120 W HN 0.489 nan 8.180 nan 0.000 0.423 124 D N 2.197 122.523 120.400 -0.124 0.000 2.352 124 D HA 0.389 5.030 4.640 0.001 0.000 0.245 124 D C 0.820 177.054 176.300 -0.110 0.000 1.224 124 D CA 0.675 54.610 54.000 -0.108 0.000 0.879 124 D CB 1.146 41.898 40.800 -0.081 0.000 1.057 124 D HN 0.652 nan 8.370 nan 0.000 0.491 125 T N 0.407 114.900 114.554 -0.101 0.000 3.092 125 T HA 0.450 4.801 4.350 0.001 0.000 0.258 125 T C 1.194 175.815 174.700 -0.131 0.000 1.031 125 T CA 0.134 62.197 62.100 -0.060 0.000 0.925 125 T CB 0.561 69.455 68.868 0.043 0.000 1.036 125 T HN 0.455 nan 8.240 nan 0.000 0.544 126 G N 1.120 109.726 108.800 -0.324 0.000 3.465 126 G HA2 -0.122 3.839 3.960 0.001 0.000 0.219 126 G HA3 -0.122 3.839 3.960 0.001 0.000 0.219 126 G C 0.700 175.257 174.900 -0.572 0.000 0.984 126 G CA 0.213 45.040 45.100 -0.455 0.000 0.864 126 G HN 0.326 nan 8.290 nan 0.000 0.485 127 M N 0.826 120.210 119.600 -0.360 0.000 2.229 127 M HA 0.174 4.655 4.480 0.001 0.000 0.264 127 M C 1.181 177.386 176.300 -0.159 0.000 1.063 127 M CA 1.864 57.041 55.300 -0.205 0.000 1.114 127 M CB -0.444 32.091 32.600 -0.107 0.000 1.387 127 M HN 0.345 nan 8.290 nan 0.000 0.420 128 H N -0.434 118.613 119.070 -0.038 0.000 2.770 128 H HA -0.213 4.343 4.556 0.001 0.000 0.309 128 H C 0.960 176.254 175.328 -0.057 0.000 1.206 128 H CA 1.304 57.323 56.048 -0.048 0.000 1.147 128 H CB -1.646 28.092 29.762 -0.040 0.000 1.422 128 H HN 0.608 nan 8.280 nan 0.000 0.420 129 R N -0.412 120.085 120.500 -0.005 0.000 2.055 129 R HA 0.406 4.747 4.340 0.001 0.000 0.190 129 R C 0.300 176.540 176.300 -0.100 0.000 1.443 129 R CA 0.141 56.217 56.100 -0.041 0.000 1.188 129 R CB 0.866 31.141 30.300 -0.041 0.000 1.068 129 R HN 0.128 nan 8.270 nan 0.000 0.475 130 L N 0.082 121.222 121.223 -0.138 0.000 2.323 130 L HA 0.629 4.969 4.340 0.001 0.000 0.265 130 L C -0.580 176.189 176.870 -0.168 0.000 1.012 130 L CA -0.452 54.233 54.840 -0.258 0.000 0.820 130 L CB 2.287 44.124 42.059 -0.369 0.000 1.334 130 L HN 0.731 nan 8.230 nan 0.000 0.427 131 G N 0.470 109.176 108.800 -0.156 0.000 2.484 131 G HA2 0.016 3.977 3.960 0.001 0.000 0.685 131 G HA3 0.016 3.977 3.960 0.001 0.000 0.685 131 G C -1.428 173.383 174.900 -0.148 0.000 1.294 131 G CA -1.034 44.008 45.100 -0.098 0.000 0.879 131 G HN 0.383 nan 8.290 nan 0.000 0.646 132 V N 1.416 121.173 119.914 -0.261 0.000 2.583 132 V HA 0.500 4.621 4.120 0.001 0.000 0.287 132 V C 1.183 177.139 176.094 -0.230 0.000 1.051 132 V CA -0.284 61.810 62.300 -0.343 0.000 1.010 132 V CB 1.287 32.716 31.823 -0.657 0.000 0.988 132 V HN 0.773 nan 8.190 nan 0.000 0.478 133 R N 4.518 124.929 120.500 -0.148 0.000 2.490 133 R HA 0.260 4.600 4.340 0.001 0.000 0.278 133 R C -1.634 174.597 176.300 -0.114 0.000 1.069 133 R CA -1.463 54.584 56.100 -0.089 0.000 1.080 133 R CB 0.345 30.631 30.300 -0.023 0.000 1.030 133 R HN 0.431 nan 8.270 nan 0.000 0.491 134 P HA -0.266 nan 4.420 nan 0.000 0.220 134 P C 0.184 177.456 177.300 -0.046 0.000 1.155 134 P CA 1.502 64.542 63.100 -0.100 0.000 0.880 134 P CB 0.189 31.868 31.700 -0.035 0.000 0.790 135 E N -1.591 118.600 120.200 -0.015 0.000 2.511 135 E HA -0.091 4.260 4.350 0.001 0.000 0.196 135 E C 1.260 177.876 176.600 0.026 0.000 1.066 135 E CA 0.507 56.914 56.400 0.013 0.000 0.871 135 E CB 0.008 29.716 29.700 0.014 0.000 0.863 135 E HN 0.315 nan 8.360 nan 0.000 0.520 136 Q N -1.687 118.121 119.800 0.013 0.000 2.126 136 Q HA 0.226 4.567 4.340 0.001 0.000 0.233 136 Q C 1.418 177.465 176.000 0.078 0.000 0.788 136 Q CA 0.244 56.078 55.803 0.051 0.000 0.968 136 Q CB 0.862 29.619 28.738 0.031 0.000 1.163 136 Q HN 0.167 nan 8.270 nan 0.000 0.471 137 A N 0.443 123.257 122.820 -0.011 0.000 1.969 137 A HA -0.148 4.172 4.320 0.001 0.000 0.218 137 A C 1.820 179.580 177.584 0.294 0.000 1.169 137 A CA 1.685 53.693 52.037 -0.049 0.000 0.635 137 A CB -0.079 18.598 19.000 -0.539 0.000 0.810 137 A HN 0.241 nan 8.150 nan 0.000 0.445 138 E N -0.456 119.938 120.200 0.323 0.000 2.385 138 E HA 0.238 4.589 4.350 0.001 0.000 0.194 138 E C 1.761 178.569 176.600 0.346 0.000 1.013 138 E CA 0.872 57.513 56.400 0.402 0.000 0.866 138 E CB -0.160 29.696 29.700 0.261 0.000 0.832 138 E HN 0.459 nan 8.360 nan 0.000 0.500 139 A N -0.197 122.791 122.820 0.281 0.000 1.903 139 A HA -0.011 4.310 4.320 0.001 0.000 0.213 139 A C 1.952 179.712 177.584 0.293 0.000 1.185 139 A CA 0.692 52.875 52.037 0.244 0.000 0.628 139 A CB -0.711 18.390 19.000 0.168 0.000 0.830 139 A HN 0.407 nan 8.150 nan 0.000 0.446 140 F N -0.701 119.348 119.950 0.165 0.000 2.102 140 F HA -0.185 4.342 4.527 0.001 0.000 0.298 140 F C 2.160 178.058 175.800 0.162 0.000 1.105 140 F CA 1.980 60.058 58.000 0.131 0.000 1.239 140 F CB -0.571 38.489 39.000 0.101 0.000 0.991 140 F HN 0.392 nan 8.300 nan 0.000 0.474 141 Y N -0.115 120.463 120.300 0.463 0.000 2.128 141 Y HA -0.330 4.221 4.550 0.001 0.000 0.284 141 Y C 2.750 178.752 175.900 0.170 0.000 1.154 141 Y CA 2.431 60.746 58.100 0.358 0.000 1.149 141 Y CB -1.059 37.675 38.460 0.456 0.000 0.976 141 Y HN 0.279 nan 8.280 nan 0.000 0.505 142 H N 0.160 119.372 119.070 0.237 0.000 2.387 142 H HA -0.093 4.464 4.556 0.001 0.000 0.299 142 H C 2.219 177.505 175.328 -0.070 0.000 1.099 142 H CA 1.968 58.061 56.048 0.075 0.000 1.315 142 H CB -0.062 29.774 29.762 0.123 0.000 1.380 142 H HN 0.265 nan 8.280 nan 0.000 0.513 143 R N -0.303 120.143 120.500 -0.090 0.000 2.115 143 R HA -0.074 4.266 4.340 0.001 0.000 0.230 143 R C 2.272 178.405 176.300 -0.279 0.000 1.111 143 R CA 1.259 57.246 56.100 -0.189 0.000 0.976 143 R CB -0.141 30.047 30.300 -0.187 0.000 0.870 143 R HN 0.381 nan 8.270 nan 0.000 0.445 144 L N 0.255 121.290 121.223 -0.314 0.000 2.156 144 L HA -0.095 4.246 4.340 0.001 0.000 0.208 144 L C 2.241 178.908 176.870 -0.339 0.000 1.095 144 L CA 1.364 56.023 54.840 -0.301 0.000 0.770 144 L CB -0.480 41.420 42.059 -0.265 0.000 0.914 144 L HN 0.292 nan 8.230 nan 0.000 0.439 145 T N -4.077 110.205 114.554 -0.453 0.000 3.118 145 T HA -0.063 4.288 4.350 0.001 0.000 0.260 145 T C 1.555 176.069 174.700 -0.310 0.000 1.139 145 T CA 0.406 62.273 62.100 -0.387 0.000 1.085 145 T CB 0.015 68.644 68.868 -0.399 0.000 0.934 145 T HN 0.190 nan 8.240 nan 0.000 0.518 146 Q N -0.128 119.478 119.800 -0.324 0.000 2.282 146 Q HA 0.294 4.635 4.340 0.001 0.000 0.206 146 Q C 0.378 176.282 176.000 -0.160 0.000 0.878 146 Q CA -0.167 55.497 55.803 -0.232 0.000 0.944 146 Q CB -0.160 28.438 28.738 -0.233 0.000 1.100 146 Q HN 0.518 nan 8.270 nan 0.000 0.509 147 C N 2.135 121.335 119.300 -0.166 0.000 2.527 147 C HA 0.209 4.670 4.460 0.001 0.000 0.396 147 C C 1.706 176.632 174.990 -0.106 0.000 1.289 147 C CA -0.479 58.464 59.018 -0.126 0.000 2.047 147 C CB 0.561 28.225 27.740 -0.126 0.000 2.568 147 C HN 0.265 nan 8.230 nan 0.000 0.573 148 K N 2.120 122.469 120.400 -0.085 0.000 2.305 148 K HA 0.010 4.331 4.320 0.001 0.000 0.199 148 K C 1.127 177.683 176.600 -0.073 0.000 1.047 148 K CA 0.825 57.069 56.287 -0.073 0.000 0.976 148 K CB -0.059 32.406 32.500 -0.060 0.000 0.765 148 K HN 0.606 nan 8.250 nan 0.000 0.474 149 N N 0.684 119.339 118.700 -0.075 0.000 2.398 149 N HA -0.015 4.726 4.740 0.001 0.000 0.188 149 N C -0.156 175.307 175.510 -0.079 0.000 1.122 149 N CA 0.183 53.188 53.050 -0.075 0.000 0.866 149 N CB 0.673 39.118 38.487 -0.071 0.000 0.970 149 N HN -0.130 nan 8.380 nan 0.000 0.462 150 V N 1.540 121.401 119.914 -0.089 0.000 2.370 150 V HA 0.240 4.360 4.120 0.001 0.000 0.283 150 V C 0.572 176.601 176.094 -0.109 0.000 1.023 150 V CA -0.930 61.310 62.300 -0.099 0.000 0.857 150 V CB 2.089 33.843 31.823 -0.116 0.000 0.985 150 V HN 0.012 nan 8.190 nan 0.000 0.443 151 R N 4.489 124.922 120.500 -0.112 0.000 2.288 151 R HA 0.191 4.531 4.340 0.001 0.000 0.330 151 R C -0.050 176.171 176.300 -0.133 0.000 1.069 151 R CA -0.500 55.533 56.100 -0.110 0.000 0.941 151 R CB 0.379 30.615 30.300 -0.107 0.000 0.998 151 R HN 0.649 nan 8.270 nan 0.000 0.452 152 Q N 4.423 124.153 119.800 -0.118 0.000 2.394 152 Q HA 0.200 4.540 4.340 0.001 0.000 0.248 152 Q C -1.755 174.178 176.000 -0.112 0.000 0.992 152 Q CA -1.272 54.457 55.803 -0.123 0.000 0.888 152 Q CB 0.493 29.169 28.738 -0.104 0.000 1.257 152 Q HN 0.607 nan 8.270 nan 0.000 0.462 153 P HA 0.241 nan 4.420 nan 0.000 0.278 153 P C -0.659 176.534 177.300 -0.179 0.000 1.258 153 P CA -0.549 62.476 63.100 -0.124 0.000 0.811 153 P CB 0.799 32.449 31.700 -0.083 0.000 1.063 154 V N 2.850 122.662 119.914 -0.169 0.000 2.508 154 V HA 0.087 4.207 4.120 0.001 0.000 0.281 154 V C 0.847 176.860 176.094 -0.135 0.000 1.041 154 V CA -0.303 61.886 62.300 -0.185 0.000 1.016 154 V CB -0.250 31.402 31.823 -0.285 0.000 0.984 154 V HN 0.526 nan 8.190 nan 0.000 0.478 155 N N 4.662 123.164 118.700 -0.330 0.000 2.493 155 N HA 0.571 5.312 4.740 0.001 0.000 0.275 155 N C -0.613 174.850 175.510 -0.080 0.000 1.186 155 N CA -0.378 52.370 53.050 -0.503 0.000 0.978 155 N CB 2.088 39.614 38.487 -1.602 0.000 1.184 155 N HN 0.474 nan 8.380 nan 0.000 0.487 156 I N 0.723 121.367 120.570 0.123 0.000 2.418 156 I HA 0.323 4.493 4.170 0.001 0.000 0.287 156 I C -0.302 176.206 176.117 0.652 0.000 1.008 156 I CA -0.839 60.682 61.300 0.369 0.000 1.104 156 I CB 2.018 40.131 38.000 0.189 0.000 1.264 156 I HN 0.024 nan 8.210 nan 0.000 0.438 157 V N 5.068 125.334 119.914 0.586 0.000 2.864 157 V HA 0.808 4.929 4.120 0.001 0.000 0.314 157 V C -0.644 175.618 176.094 0.281 0.000 1.073 157 V CA 0.020 62.573 62.300 0.421 0.000 0.956 157 V CB 2.375 34.319 31.823 0.202 0.000 1.023 157 V HN 0.836 nan 8.190 nan 0.000 0.435 158 S N 2.531 118.275 115.700 0.072 0.000 2.615 158 S HA 0.679 5.150 4.470 0.001 0.000 0.269 158 S C -2.045 172.452 174.600 -0.170 0.000 1.161 158 S CA -0.459 57.714 58.200 -0.044 0.000 0.817 158 S CB 1.639 64.815 63.200 -0.039 0.000 1.131 158 S HN 1.095 nan 8.310 nan 0.000 0.467 159 H N 0.234 119.117 119.070 -0.310 0.000 2.894 159 H HA 0.579 5.136 4.556 0.001 0.000 0.367 159 H C -1.502 173.654 175.328 -0.287 0.000 1.144 159 H CA -0.588 55.263 56.048 -0.328 0.000 1.180 159 H CB 0.810 30.473 29.762 -0.164 0.000 1.758 159 H HN 0.502 nan 8.280 nan 0.000 0.541 160 F N 2.301 121.962 119.950 -0.482 0.000 2.399 160 F HA 0.372 4.900 4.527 0.001 0.000 0.342 160 F C 1.277 176.806 175.800 -0.451 0.000 1.106 160 F CA 0.104 57.846 58.000 -0.430 0.000 1.196 160 F CB 1.405 40.163 39.000 -0.403 0.000 1.163 160 F HN 0.733 nan 8.300 nan 0.000 0.547 161 A N 3.051 125.826 122.820 -0.075 0.000 2.115 161 A HA 0.212 4.533 4.320 0.001 0.000 0.211 161 A C 1.046 178.570 177.584 -0.099 0.000 1.169 161 A CA 0.199 52.172 52.037 -0.108 0.000 0.787 161 A CB 0.130 19.078 19.000 -0.086 0.000 0.858 161 A HN 0.809 nan 8.150 nan 0.000 0.474 162 R N -1.141 119.289 120.500 -0.116 0.000 2.635 162 R HA 0.328 4.669 4.340 0.001 0.000 0.393 162 R C 0.748 176.961 176.300 -0.145 0.000 1.070 162 R CA 0.468 56.505 56.100 -0.104 0.000 1.118 162 R CB 0.428 30.677 30.300 -0.083 0.000 1.341 162 R HN 0.259 nan 8.270 nan 0.000 0.628 163 A N 1.210 123.920 122.820 -0.184 0.000 2.172 163 A HA -0.149 4.172 4.320 0.001 0.000 0.216 163 A C 1.550 179.225 177.584 0.151 0.000 1.154 163 A CA 1.248 53.155 52.037 -0.217 0.000 0.701 163 A CB -0.109 18.740 19.000 -0.252 0.000 0.789 163 A HN 0.465 nan 8.150 nan 0.000 0.465 164 D N -0.072 120.380 120.400 0.085 0.000 2.363 164 D HA -0.074 4.566 4.640 0.001 0.000 0.220 164 D C -0.001 176.364 176.300 0.108 0.000 0.994 164 D CA 0.474 54.540 54.000 0.110 0.000 0.890 164 D CB -0.138 40.708 40.800 0.076 0.000 0.906 164 D HN 0.588 nan 8.370 nan 0.000 0.530 165 E N 1.553 121.817 120.200 0.107 0.000 3.167 165 E HA 0.129 4.480 4.350 0.001 0.000 0.212 165 E C -1.780 174.912 176.600 0.152 0.000 1.143 165 E CA -1.603 54.851 56.400 0.089 0.000 1.002 165 E CB 1.489 31.214 29.700 0.041 0.000 1.315 165 E HN 0.074 nan 8.360 nan 0.000 0.422 166 P HA -0.219 nan 4.420 nan 0.000 0.220 166 P C 0.705 178.096 177.300 0.151 0.000 1.144 166 P CA 1.135 64.374 63.100 0.231 0.000 0.800 166 P CB 0.314 31.992 31.700 -0.037 0.000 0.772 167 K N -0.538 119.913 120.400 0.085 0.000 2.305 167 K HA 0.017 4.338 4.320 0.001 0.000 0.199 167 K C 1.292 177.927 176.600 0.058 0.000 1.047 167 K CA 0.475 56.795 56.287 0.055 0.000 0.976 167 K CB -0.317 32.201 32.500 0.030 0.000 0.765 167 K HN 0.346 nan 8.250 nan 0.000 0.474 168 C N -0.803 118.534 119.300 0.061 0.000 2.405 168 C HA 0.579 5.039 4.460 0.001 0.000 0.365 168 C C 1.502 176.515 174.990 0.038 0.000 1.233 168 C CA -1.093 57.947 59.018 0.036 0.000 2.230 168 C CB 0.677 28.426 27.740 0.015 0.000 2.443 168 C HN 0.399 nan 8.230 nan 0.000 0.556 169 G N 1.073 109.885 108.800 0.021 0.000 3.279 169 G HA2 0.375 4.336 3.960 0.001 0.000 0.230 169 G HA3 0.375 4.336 3.960 0.001 0.000 0.230 169 G C 1.146 176.018 174.900 -0.047 0.000 1.230 169 G CA 0.595 45.701 45.100 0.009 0.000 0.891 169 G HN 1.301 nan 8.290 nan 0.000 0.518 170 A N 0.526 123.298 122.820 -0.080 0.000 1.858 170 A HA -0.059 4.262 4.320 0.001 0.000 0.216 170 A C 2.522 179.972 177.584 -0.223 0.000 1.190 170 A CA 2.322 54.288 52.037 -0.120 0.000 0.617 170 A CB -0.806 18.125 19.000 -0.115 0.000 0.827 170 A HN 0.288 nan 8.150 nan 0.000 0.443 171 T N 0.068 114.349 114.554 -0.454 0.000 2.746 171 T HA -0.122 4.228 4.350 0.001 0.000 0.267 171 T C 1.780 176.144 174.700 -0.560 0.000 1.039 171 T CA 1.843 63.418 62.100 -0.876 0.000 1.142 171 T CB -0.313 67.396 68.868 -1.933 0.000 0.866 171 T HN 0.606 nan 8.240 nan 0.000 0.444 172 E N 1.085 121.079 120.200 -0.343 0.000 2.153 172 E HA -0.057 4.294 4.350 0.001 0.000 0.194 172 E C 2.224 178.812 176.600 -0.019 0.000 0.988 172 E CA 0.940 57.284 56.400 -0.093 0.000 0.811 172 E CB -0.117 29.599 29.700 0.026 0.000 0.746 172 E HN 0.447 nan 8.360 nan 0.000 0.466 173 K N 0.366 120.745 120.400 -0.034 0.000 2.057 173 K HA -0.098 4.223 4.320 0.001 0.000 0.206 173 K C 2.222 178.847 176.600 0.043 0.000 1.050 173 K CA 1.107 57.401 56.287 0.011 0.000 0.935 173 K CB -0.049 32.450 32.500 -0.001 0.000 0.715 173 K HN 0.165 nan 8.250 nan 0.000 0.439 174 Q N 0.386 120.209 119.800 0.038 0.000 2.079 174 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 174 Q C 2.044 178.169 176.000 0.208 0.000 0.974 174 Q CA 0.837 56.707 55.803 0.112 0.000 0.840 174 Q CB -0.054 28.789 28.738 0.175 0.000 0.898 174 Q HN 0.135 nan 8.270 nan 0.000 0.430 175 L N 0.660 122.020 121.223 0.228 0.000 2.046 175 L HA -0.118 4.222 4.340 0.001 0.000 0.208 175 L C 2.272 179.314 176.870 0.287 0.000 1.077 175 L CA 1.869 56.897 54.840 0.313 0.000 0.747 175 L CB -1.270 40.934 42.059 0.240 0.000 0.896 175 L HN 0.139 nan 8.230 nan 0.000 0.432 176 A N -0.542 122.388 122.820 0.182 0.000 1.902 176 A HA -0.192 4.128 4.320 0.001 0.000 0.217 176 A C 2.296 179.970 177.584 0.149 0.000 1.181 176 A CA 1.901 54.028 52.037 0.148 0.000 0.623 176 A CB -0.644 18.415 19.000 0.099 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.443 177 I N -2.185 118.474 120.570 0.148 0.000 2.252 177 I HA -0.184 3.987 4.170 0.001 0.000 0.245 177 I C 2.342 178.566 176.117 0.178 0.000 1.102 177 I CA 1.294 62.672 61.300 0.130 0.000 1.385 177 I CB -0.344 37.712 38.000 0.094 0.000 1.064 177 I HN 0.407 nan 8.210 nan 0.000 0.414 178 F N 2.348 122.340 119.950 0.071 0.000 2.102 178 F HA -0.237 4.291 4.527 0.001 0.000 0.298 178 F C 2.421 178.261 175.800 0.067 0.000 1.105 178 F CA 1.738 59.777 58.000 0.065 0.000 1.239 178 F CB -0.424 38.604 39.000 0.048 0.000 0.991 178 F HN 0.072 nan 8.300 nan 0.000 0.474 179 N N -0.249 118.574 118.700 0.204 0.000 2.120 179 N HA -0.158 4.583 4.740 0.001 0.000 0.188 179 N C 1.809 177.316 175.510 -0.005 0.000 1.024 179 N CA 2.066 55.167 53.050 0.086 0.000 0.852 179 N CB -0.900 37.709 38.487 0.203 0.000 1.003 179 N HN 0.308 nan 8.380 nan 0.000 0.424 180 T N 0.806 115.386 114.554 0.043 0.000 2.746 180 T HA -0.123 4.228 4.350 0.001 0.000 0.267 180 T C 1.664 176.358 174.700 -0.009 0.000 1.039 180 T CA 0.802 62.916 62.100 0.024 0.000 1.142 180 T CB -0.407 68.496 68.868 0.058 0.000 0.866 180 T HN 0.275 nan 8.240 nan 0.000 0.444 181 F N 0.807 120.656 119.950 -0.168 0.000 2.259 181 F HA -0.052 4.476 4.527 0.001 0.000 0.298 181 F C 2.048 177.649 175.800 -0.331 0.000 1.088 181 F CA 0.569 58.430 58.000 -0.231 0.000 1.358 181 F CB -0.189 38.674 39.000 -0.230 0.000 1.040 181 F HN 0.133 nan 8.300 nan 0.000 0.505 182 C N 0.979 120.001 119.300 -0.465 0.000 2.514 182 C HA 0.016 4.477 4.460 0.001 0.000 0.271 182 C C 0.785 175.528 174.990 -0.411 0.000 1.399 182 C CA -0.277 58.398 59.018 -0.572 0.000 1.765 182 C CB -1.629 25.762 27.740 -0.581 0.000 1.893 182 C HN 0.305 nan 8.230 nan 0.000 0.531 183 E N 0.632 120.657 120.200 -0.292 0.000 2.558 183 E HA 0.274 4.624 4.350 0.001 0.000 0.255 183 E C 1.299 177.767 176.600 -0.221 0.000 0.968 183 E CA 0.863 57.148 56.400 -0.192 0.000 0.939 183 E CB 0.006 29.630 29.700 -0.126 0.000 0.921 183 E HN 0.573 nan 8.360 nan 0.000 0.477 184 G N 3.097 111.802 108.800 -0.158 0.000 2.189 184 G HA2 -0.343 3.618 3.960 0.001 0.000 0.267 184 G HA3 -0.343 3.618 3.960 0.001 0.000 0.267 184 G C 0.184 174.983 174.900 -0.169 0.000 0.975 184 G CA 0.488 45.505 45.100 -0.139 0.000 0.644 184 G HN 0.435 nan 8.290 nan 0.000 0.537 185 K N 0.695 120.950 120.400 -0.242 0.000 2.139 185 K HA 0.608 4.929 4.320 0.001 0.000 0.243 185 K C -1.818 174.703 176.600 -0.132 0.000 0.983 185 K CA -1.347 54.800 56.287 -0.234 0.000 0.890 185 K CB 1.665 33.890 32.500 -0.459 0.000 1.090 185 K HN 0.159 nan 8.250 nan 0.000 0.445 186 P HA 0.510 nan 4.420 nan 0.000 0.314 186 P C -0.616 176.654 177.300 -0.049 0.000 1.306 186 P CA -0.468 62.605 63.100 -0.046 0.000 0.782 186 P CB 0.990 32.675 31.700 -0.025 0.000 1.337 187 G N -0.890 107.876 108.800 -0.056 0.000 2.617 187 G HA2 -0.007 3.954 3.960 0.001 0.000 0.686 187 G HA3 -0.007 3.954 3.960 0.001 0.000 0.686 187 G C -0.982 173.855 174.900 -0.105 0.000 1.214 187 G CA -0.852 44.173 45.100 -0.124 0.000 0.796 187 G HN 0.559 nan 8.290 nan 0.000 0.654 188 Q N 0.288 119.955 119.800 -0.221 0.000 2.421 188 Q HA 0.394 4.735 4.340 0.001 0.000 0.255 188 Q C 0.885 176.982 176.000 0.161 0.000 1.013 188 Q CA 0.336 56.170 55.803 0.052 0.000 0.895 188 Q CB 0.674 29.502 28.738 0.149 0.000 1.271 188 Q HN 0.599 nan 8.270 nan 0.000 0.460 189 R N 0.303 121.042 120.500 0.399 0.000 2.562 189 R HA 0.593 4.934 4.340 0.001 0.000 0.298 189 R C -0.613 176.079 176.300 0.653 0.000 0.961 189 R CA -0.470 55.905 56.100 0.458 0.000 0.881 189 R CB 1.809 32.176 30.300 0.111 0.000 1.159 189 R HN 0.478 nan 8.270 nan 0.000 0.450 190 S N 2.699 118.779 115.700 0.633 0.000 2.603 190 S HA 0.406 4.877 4.470 0.001 0.000 0.274 190 S C -0.508 174.086 174.600 -0.009 0.000 1.168 190 S CA -0.600 57.803 58.200 0.338 0.000 0.963 190 S CB 1.119 64.400 63.200 0.135 0.000 1.078 190 S HN 0.781 nan 8.310 nan 0.000 0.477 191 I N 3.366 123.833 120.570 -0.173 0.000 4.864 191 I HA 0.504 4.675 4.170 0.001 0.000 0.337 191 I C 0.332 176.156 176.117 -0.489 0.000 1.283 191 I CA -0.029 60.936 61.300 -0.559 0.000 1.350 191 I CB 0.391 37.694 38.000 -1.161 0.000 1.412 191 I HN 0.684 nan 8.210 nan 0.000 0.487 192 A N 1.672 124.411 122.820 -0.136 0.000 2.301 192 A HA 0.807 5.127 4.320 0.001 0.000 0.298 192 A C 0.144 177.784 177.584 0.092 0.000 1.185 192 A CA 0.313 52.379 52.037 0.047 0.000 0.830 192 A CB 0.597 19.730 19.000 0.222 0.000 1.112 192 A HN 0.386 nan 8.150 nan 0.000 0.508 193 A N 1.599 124.515 122.820 0.159 0.000 3.521 193 A HA 0.679 5.000 4.320 0.001 0.000 0.181 193 A C 1.573 179.238 177.584 0.134 0.000 1.386 193 A CA 0.491 52.630 52.037 0.170 0.000 0.873 193 A CB -0.472 18.727 19.000 0.330 0.000 1.634 193 A HN 0.811 nan 8.150 nan 0.000 0.551 194 S N -0.354 115.418 115.700 0.121 0.000 2.359 194 S HA -0.154 4.316 4.470 0.001 0.000 0.223 194 S C 1.986 176.612 174.600 0.043 0.000 1.039 194 S CA 2.089 60.316 58.200 0.044 0.000 1.042 194 S CB -0.800 62.425 63.200 0.041 0.000 0.915 194 S HN 1.009 nan 8.310 nan 0.000 0.439 195 G N 0.939 109.809 108.800 0.118 0.000 2.433 195 G HA2 -0.072 3.889 3.960 0.001 0.000 0.216 195 G HA3 -0.072 3.889 3.960 0.001 0.000 0.216 195 G C 1.479 176.541 174.900 0.270 0.000 1.186 195 G CA 0.982 46.170 45.100 0.147 0.000 0.779 195 G HN 0.582 nan 8.290 nan 0.000 0.543 196 G N 0.861 109.862 108.800 0.335 0.000 2.442 196 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 196 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 196 G C 1.769 176.922 174.900 0.421 0.000 1.141 196 G CA 0.822 46.204 45.100 0.469 0.000 0.763 196 G HN 0.459 nan 8.290 nan 0.000 0.554 197 I N 0.125 120.851 120.570 0.260 0.000 2.202 197 I HA -0.114 4.057 4.170 0.001 0.000 0.242 197 I C 2.645 178.890 176.117 0.214 0.000 1.091 197 I CA 0.844 62.250 61.300 0.177 0.000 1.368 197 I CB -0.180 37.798 38.000 -0.036 0.000 1.058 197 I HN 0.136 nan 8.210 nan 0.000 0.410 198 L N -0.178 121.076 121.223 0.051 0.000 2.131 198 L HA -0.086 4.254 4.340 0.001 0.000 0.206 198 L C 2.144 179.018 176.870 0.007 0.000 1.087 198 L CA 1.000 55.814 54.840 -0.043 0.000 0.767 198 L CB -0.254 41.570 42.059 -0.393 0.000 0.917 198 L HN 0.233 nan 8.230 nan 0.000 0.441 199 L N -2.632 118.590 121.223 -0.001 0.000 2.556 199 L HA 0.078 4.418 4.340 0.001 0.000 0.226 199 L C -0.189 176.319 176.870 -0.603 0.000 1.089 199 L CA -0.019 54.652 54.840 -0.281 0.000 0.864 199 L CB 0.181 42.032 42.059 -0.346 0.000 1.067 199 L HN 0.244 nan 8.230 nan 0.000 0.477 200 W N 0.974 122.246 121.300 -0.046 0.000 2.433 200 W HA 0.365 5.025 4.660 0.001 0.000 0.288 200 W C -1.836 174.546 176.519 -0.228 0.000 0.986 200 W CA -1.648 55.631 57.345 -0.111 0.000 1.680 200 W CB 0.182 29.567 29.460 -0.125 0.000 1.615 200 W HN -0.230 nan 8.180 nan 0.000 0.416 201 P HA -0.201 nan 4.420 nan 0.000 0.225 201 P C 0.831 177.753 177.300 -0.629 0.000 1.148 201 P CA 1.516 64.123 63.100 -0.821 0.000 0.779 201 P CB 0.487 31.929 31.700 -0.430 0.000 0.780 202 Q N -0.008 119.628 119.800 -0.273 0.000 2.472 202 Q HA 0.004 4.345 4.340 0.001 0.000 0.208 202 Q C 1.793 177.539 176.000 -0.425 0.000 0.958 202 Q CA 1.164 56.828 55.803 -0.232 0.000 0.932 202 Q CB -0.131 28.570 28.738 -0.062 0.000 1.007 202 Q HN 0.348 nan 8.270 nan 0.000 0.508 203 S N -2.025 113.496 115.700 -0.298 0.000 2.557 203 S HA 0.075 4.545 4.470 0.001 0.000 0.223 203 S C 0.949 175.411 174.600 -0.231 0.000 0.969 203 S CA -0.340 57.674 58.200 -0.310 0.000 0.927 203 S CB -0.132 63.252 63.200 0.306 0.000 0.806 203 S HN 0.407 nan 8.310 nan 0.000 0.489 204 H N 0.748 119.631 119.070 -0.313 0.000 2.357 204 H HA 0.057 4.614 4.556 0.001 0.000 0.301 204 H C 0.499 175.856 175.328 0.049 0.000 1.082 204 H CA 0.926 56.921 56.048 -0.089 0.000 1.342 204 H CB -0.203 29.522 29.762 -0.062 0.000 1.389 204 H HN 0.372 nan 8.280 nan 0.000 0.511 205 F N 0.102 120.215 119.950 0.273 0.000 1.897 205 F HA -0.460 4.068 4.527 0.001 0.000 0.219 205 F C 1.756 177.686 175.800 0.216 0.000 0.336 205 F CA 1.107 59.255 58.000 0.246 0.000 0.735 205 F CB -0.706 38.478 39.000 0.308 0.000 2.719 205 F HN 0.216 nan 8.300 nan 0.000 0.502 206 D N -1.781 118.943 120.400 0.539 0.000 2.162 206 D HA -0.021 4.619 4.640 0.001 0.000 0.205 206 D C -0.141 176.276 176.300 0.194 0.000 0.964 206 D CA 1.603 55.822 54.000 0.366 0.000 0.847 206 D CB 0.014 41.135 40.800 0.534 0.000 0.988 206 D HN 0.208 nan 8.370 nan 0.000 0.480 207 W N 0.870 122.334 121.300 0.273 0.000 2.883 207 W HA 0.395 5.056 4.660 0.001 0.000 0.335 207 W C -0.515 176.051 176.519 0.079 0.000 1.083 207 W CA -0.948 56.488 57.345 0.152 0.000 1.233 207 W CB 1.313 30.864 29.460 0.151 0.000 1.412 207 W HN -0.347 nan 8.180 nan 0.000 0.490 208 V N 0.504 120.533 119.914 0.192 0.000 2.815 208 V HA 0.719 4.840 4.120 0.001 0.000 0.314 208 V C -0.283 175.847 176.094 0.059 0.000 1.064 208 V CA -1.676 60.672 62.300 0.080 0.000 0.952 208 V CB 2.006 33.796 31.823 -0.056 0.000 1.020 208 V HN 0.599 nan 8.190 nan 0.000 0.439 209 R N 2.982 123.497 120.500 0.025 0.000 2.477 209 R HA 0.395 4.736 4.340 0.001 0.000 0.285 209 R C -2.795 173.502 176.300 -0.005 0.000 1.415 209 R CA -1.549 54.550 56.100 -0.002 0.000 1.446 209 R CB 1.153 31.431 30.300 -0.037 0.000 1.110 209 R HN 0.613 nan 8.270 nan 0.000 0.590 210 P HA 0.056 nan 4.420 nan 0.000 0.271 210 P C -0.228 177.001 177.300 -0.118 0.000 1.226 210 P CA 0.252 63.301 63.100 -0.084 0.000 0.765 210 P CB 1.937 33.555 31.700 -0.137 0.000 0.835 211 G N 2.832 111.571 108.800 -0.102 0.000 2.560 211 G HA2 0.050 4.011 3.960 0.001 0.000 0.212 211 G HA3 0.050 4.011 3.960 0.001 0.000 0.212 211 G C 1.156 175.838 174.900 -0.364 0.000 2.038 211 G CA -0.221 44.748 45.100 -0.217 0.000 0.728 211 G HN 0.440 nan 8.290 nan 0.000 0.784 212 I N 0.537 120.982 120.570 -0.208 0.000 2.113 212 I HA -0.198 3.973 4.170 0.001 0.000 0.242 212 I C 2.567 178.621 176.117 -0.105 0.000 1.064 212 I CA 1.451 62.664 61.300 -0.145 0.000 1.320 212 I CB 0.007 37.802 38.000 -0.342 0.000 1.028 212 I HN 0.247 nan 8.210 nan 0.000 0.406 213 I N 0.344 120.832 120.570 -0.137 0.000 2.800 213 I HA -0.272 3.899 4.170 0.001 0.000 0.266 213 I C 1.984 177.989 176.117 -0.186 0.000 1.249 213 I CA 1.153 62.371 61.300 -0.136 0.000 1.458 213 I CB -0.215 37.688 38.000 -0.160 0.000 1.093 213 I HN 0.319 nan 8.210 nan 0.000 0.466 214 L N -0.515 120.504 121.223 -0.340 0.000 2.201 214 L HA -0.169 4.172 4.340 0.001 0.000 0.212 214 L C 1.114 177.602 176.870 -0.638 0.000 1.105 214 L CA 1.431 55.959 54.840 -0.520 0.000 0.775 214 L CB -0.306 41.303 42.059 -0.750 0.000 0.913 214 L HN 0.317 nan 8.230 nan 0.000 0.440 215 Y N -0.598 119.563 120.300 -0.233 0.000 2.493 215 Y HA 0.313 4.863 4.550 0.001 0.000 0.275 215 Y C 1.555 177.406 175.900 -0.082 0.000 1.183 215 Y CA 0.302 58.260 58.100 -0.237 0.000 1.258 215 Y CB 0.019 38.217 38.460 -0.437 0.000 1.108 215 Y HN 0.265 nan 8.280 nan 0.000 0.521 216 G N 0.676 109.478 108.800 0.004 0.000 2.198 216 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 216 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 216 G C -0.479 174.456 174.900 0.059 0.000 1.025 216 G CA 0.261 45.387 45.100 0.043 0.000 0.769 216 G HN 0.176 nan 8.290 nan 0.000 0.507 217 V N 0.452 120.388 119.914 0.037 0.000 2.448 217 V HA 0.693 4.814 4.120 0.001 0.000 0.295 217 V C 0.836 176.929 176.094 -0.001 0.000 1.025 217 V CA -0.089 62.217 62.300 0.010 0.000 0.859 217 V CB 1.681 33.481 31.823 -0.039 0.000 0.988 217 V HN 0.611 nan 8.190 nan 0.000 0.431 218 S N 3.565 119.303 115.700 0.065 0.000 2.585 218 S HA 0.450 4.921 4.470 0.001 0.000 0.273 218 S C 1.190 175.815 174.600 0.041 0.000 1.339 218 S CA 0.295 58.561 58.200 0.111 0.000 1.028 218 S CB 1.454 64.835 63.200 0.302 0.000 0.906 218 S HN 1.022 nan 8.310 nan 0.000 0.528 219 A N 3.821 126.669 122.820 0.046 0.000 2.220 219 A HA 0.346 4.667 4.320 0.001 0.000 0.211 219 A C 0.365 178.063 177.584 0.189 0.000 1.176 219 A CA 0.009 52.126 52.037 0.133 0.000 0.834 219 A CB -0.016 19.078 19.000 0.155 0.000 0.868 219 A HN 0.612 nan 8.150 nan 0.000 0.488 220 L N 0.737 122.049 121.223 0.148 0.000 2.287 220 L HA 0.334 4.674 4.340 0.001 0.000 0.287 220 L C 0.340 177.276 176.870 0.110 0.000 1.022 220 L CA -0.011 54.910 54.840 0.135 0.000 0.814 220 L CB 1.097 43.235 42.059 0.131 0.000 1.217 220 L HN 0.439 nan 8.230 nan 0.000 0.420 221 E N 1.669 121.925 120.200 0.093 0.000 2.528 221 E HA -0.064 4.287 4.350 0.001 0.000 0.237 221 E C 0.169 176.800 176.600 0.052 0.000 1.408 221 E CA 0.083 56.522 56.400 0.066 0.000 1.571 221 E CB 0.107 29.840 29.700 0.055 0.000 1.395 221 E HN 0.540 nan 8.360 nan 0.000 0.438 222 D N 0.353 120.788 120.400 0.059 0.000 2.363 222 D HA -0.023 4.617 4.640 0.001 0.000 0.214 222 D C 0.489 176.811 176.300 0.037 0.000 1.093 222 D CA -0.131 53.895 54.000 0.045 0.000 0.837 222 D CB 0.071 40.901 40.800 0.051 0.000 0.948 222 D HN 0.309 nan 8.370 nan 0.000 0.507 223 R N -0.718 119.807 120.500 0.040 0.000 3.701 223 R HA -0.159 4.182 4.340 0.001 0.000 0.350 223 R C -1.012 175.303 176.300 0.025 0.000 1.134 223 R CA 0.978 57.095 56.100 0.028 0.000 0.884 223 R CB -3.188 27.123 30.300 0.018 0.000 1.505 223 R HN 0.209 nan 8.270 nan 0.000 0.500 224 S N -1.086 114.641 115.700 0.045 0.000 2.758 224 S HA 0.881 5.352 4.470 0.001 0.000 0.292 224 S C 0.400 175.037 174.600 0.062 0.000 1.131 224 S CA -0.040 58.179 58.200 0.033 0.000 0.997 224 S CB 2.043 65.268 63.200 0.042 0.000 1.111 224 S HN 0.871 nan 8.310 nan 0.000 0.552 225 T N -4.125 110.459 114.554 0.050 0.000 2.716 225 T HA 0.652 5.002 4.350 0.001 0.000 0.286 225 T C 1.188 175.983 174.700 0.160 0.000 1.052 225 T CA -0.328 61.819 62.100 0.078 0.000 1.024 225 T CB 0.782 69.667 68.868 0.029 0.000 1.349 225 T HN 0.749 nan 8.240 nan 0.000 0.525 226 G N -0.260 108.629 108.800 0.148 0.000 2.470 226 G HA2 0.124 4.085 3.960 0.001 0.000 0.220 226 G HA3 0.124 4.085 3.960 0.001 0.000 0.220 226 G C 1.515 176.522 174.900 0.178 0.000 1.121 226 G CA 0.706 45.934 45.100 0.213 0.000 0.766 226 G HN 1.144 nan 8.290 nan 0.000 0.553 227 A N 0.614 123.471 122.820 0.061 0.000 2.119 227 A HA 0.087 4.407 4.320 0.001 0.000 0.217 227 A C 1.888 179.423 177.584 -0.083 0.000 1.153 227 A CA 1.649 53.686 52.037 0.001 0.000 0.692 227 A CB -0.226 18.763 19.000 -0.018 0.000 0.799 227 A HN 0.305 nan 8.150 nan 0.000 0.458 228 D N -0.873 119.403 120.400 -0.207 0.000 2.144 228 D HA -0.116 4.525 4.640 0.001 0.000 0.199 228 D C 0.769 176.694 176.300 -0.625 0.000 0.984 228 D CA 1.470 55.143 54.000 -0.545 0.000 0.834 228 D CB -0.175 40.015 40.800 -1.017 0.000 0.955 228 D HN 0.580 nan 8.370 nan 0.000 0.465 229 F N -1.740 118.215 119.950 0.009 0.000 2.653 229 F HA 0.358 4.886 4.527 0.001 0.000 0.304 229 F C 1.910 177.727 175.800 0.030 0.000 1.092 229 F CA 0.138 58.146 58.000 0.013 0.000 1.279 229 F CB 0.828 39.834 39.000 0.011 0.000 1.044 229 F HN 0.009 nan 8.300 nan 0.000 0.564 230 G N -0.510 108.369 108.800 0.132 0.000 2.320 230 G HA2 -0.332 3.629 3.960 0.001 0.000 0.242 230 G HA3 -0.332 3.629 3.960 0.001 0.000 0.242 230 G C 0.293 175.318 174.900 0.207 0.000 1.033 230 G CA -0.071 45.121 45.100 0.153 0.000 0.620 230 G HN 0.281 nan 8.290 nan 0.000 0.517 231 C N 4.462 123.886 119.300 0.206 0.000 2.693 231 C HA 0.456 4.917 4.460 0.001 0.000 0.393 231 C C 1.378 176.412 174.990 0.072 0.000 1.348 231 C CA -0.104 59.017 59.018 0.171 0.000 1.508 231 C CB -1.357 26.455 27.740 0.120 0.000 2.295 231 C HN 0.691 nan 8.230 nan 0.000 0.605 232 Q N 4.134 123.908 119.800 -0.043 0.000 2.584 232 Q HA 0.263 4.604 4.340 0.001 0.000 0.235 232 Q C -2.669 173.328 176.000 -0.005 0.000 1.079 232 Q CA -0.842 54.903 55.803 -0.097 0.000 0.977 232 Q CB -0.107 28.480 28.738 -0.253 0.000 1.293 232 Q HN 0.384 nan 8.270 nan 0.000 0.553 233 P HA 0.168 nan 4.420 nan 0.000 0.296 233 P C -0.488 176.875 177.300 0.105 0.000 1.310 233 P CA -0.420 62.724 63.100 0.072 0.000 0.900 233 P CB 1.821 33.565 31.700 0.073 0.000 1.111 234 V N 1.542 121.564 119.914 0.179 0.000 2.854 234 V HA 0.204 4.325 4.120 0.001 0.000 0.236 234 V C 1.061 177.309 176.094 0.256 0.000 1.157 234 V CA 0.770 63.198 62.300 0.213 0.000 1.187 234 V CB -0.185 31.788 31.823 0.249 0.000 0.949 234 V HN 0.500 nan 8.190 nan 0.000 0.488 235 M N 0.446 120.250 119.600 0.340 0.000 2.342 235 M HA 0.417 4.897 4.480 0.001 0.000 0.332 235 M C -0.870 175.585 176.300 0.258 0.000 1.166 235 M CA 0.389 55.839 55.300 0.250 0.000 1.086 235 M CB 1.576 34.265 32.600 0.149 0.000 1.541 235 M HN 0.216 nan 8.290 nan 0.000 0.462 236 S N 4.112 119.883 115.700 0.119 0.000 2.733 236 S HA 0.424 4.894 4.470 0.001 0.000 0.294 236 S C -1.255 173.213 174.600 -0.220 0.000 1.149 236 S CA -0.690 57.525 58.200 0.024 0.000 1.034 236 S CB 1.382 64.583 63.200 0.001 0.000 1.015 236 S HN 0.675 nan 8.310 nan 0.000 0.486 237 L N 5.443 126.285 121.223 -0.636 0.000 2.283 237 L HA 0.613 4.953 4.340 0.001 0.000 0.287 237 L C 0.318 176.893 176.870 -0.491 0.000 1.073 237 L CA 0.498 54.876 54.840 -0.769 0.000 0.822 237 L CB 0.164 41.245 42.059 -1.630 0.000 1.186 237 L HN 0.746 nan 8.230 nan 0.000 0.436 238 T N 1.204 115.573 114.554 -0.308 0.000 2.926 238 T HA 0.891 5.242 4.350 0.001 0.000 0.289 238 T C -0.207 174.381 174.700 -0.187 0.000 1.054 238 T CA -0.346 61.624 62.100 -0.217 0.000 1.015 238 T CB 1.888 70.666 68.868 -0.150 0.000 1.167 238 T HN 0.618 nan 8.240 nan 0.000 0.526 239 S N -0.494 115.113 115.700 -0.155 0.000 2.862 239 S HA 0.767 5.237 4.470 0.001 0.000 0.300 239 S C -1.614 172.920 174.600 -0.111 0.000 1.240 239 S CA -0.612 57.507 58.200 -0.135 0.000 1.025 239 S CB 0.865 63.970 63.200 -0.157 0.000 1.340 239 S HN 1.063 nan 8.310 nan 0.000 0.544 240 S N 0.132 115.770 115.700 -0.104 0.000 2.596 240 S HA 0.610 5.080 4.470 0.001 0.000 0.270 240 S C -1.566 172.981 174.600 -0.089 0.000 1.155 240 S CA -0.699 57.449 58.200 -0.087 0.000 0.827 240 S CB 1.168 64.326 63.200 -0.070 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.467 241 L N 2.361 123.537 121.223 -0.079 0.000 2.371 241 L HA 0.462 4.803 4.340 0.001 0.000 0.272 241 L C 0.861 177.691 176.870 -0.067 0.000 1.124 241 L CA -0.184 54.609 54.840 -0.078 0.000 0.816 241 L CB 0.492 42.509 42.059 -0.070 0.000 1.129 241 L HN 0.765 nan 8.230 nan 0.000 0.448 242 I N -0.295 120.234 120.570 -0.068 0.000 4.025 242 I HA 0.618 4.789 4.170 0.001 0.000 0.336 242 I C 0.260 176.346 176.117 -0.051 0.000 1.390 242 I CA -0.187 61.079 61.300 -0.057 0.000 1.099 242 I CB 0.573 38.537 38.000 -0.060 0.000 1.049 242 I HN 0.508 nan 8.210 nan 0.000 0.394 243 A N 0.463 123.251 122.820 -0.053 0.000 2.585 243 A HA 0.665 4.985 4.320 0.001 0.000 0.299 243 A C -1.544 176.012 177.584 -0.047 0.000 1.047 243 A CA -0.409 51.601 52.037 -0.045 0.000 0.723 243 A CB 1.378 20.351 19.000 -0.044 0.000 1.275 243 A HN -0.043 nan 8.150 nan 0.000 0.408 244 V N 2.916 122.810 119.914 -0.035 0.000 2.447 244 V HA 0.566 4.687 4.120 0.001 0.000 0.292 244 V C -0.104 175.981 176.094 -0.015 0.000 1.021 244 V CA -0.323 61.959 62.300 -0.030 0.000 0.850 244 V CB 1.494 33.301 31.823 -0.026 0.000 1.005 244 V HN 0.921 nan 8.190 nan 0.000 0.426 245 R N 2.693 123.188 120.500 -0.009 0.000 2.854 245 R HA 0.639 4.980 4.340 0.001 0.000 0.271 245 R C -0.781 175.545 176.300 0.044 0.000 0.996 245 R CA -1.010 55.098 56.100 0.014 0.000 0.961 245 R CB 2.029 32.338 30.300 0.015 0.000 1.182 245 R HN 0.507 nan 8.270 nan 0.000 0.479 246 E N 1.311 121.546 120.200 0.058 0.000 2.373 246 E HA 0.138 4.489 4.350 0.001 0.000 0.263 246 E C -0.749 175.947 176.600 0.161 0.000 1.073 246 E CA 0.027 56.477 56.400 0.083 0.000 0.894 246 E CB 1.000 30.730 29.700 0.052 0.000 1.008 246 E HN 0.418 nan 8.360 nan 0.000 0.420 247 H N -0.061 119.031 119.070 0.037 0.000 3.012 247 H HA 0.402 4.959 4.556 0.001 0.000 0.367 247 H C -1.125 174.229 175.328 0.044 0.000 1.211 247 H CA -0.579 55.501 56.048 0.053 0.000 1.139 247 H CB 1.264 31.085 29.762 0.098 0.000 1.838 247 H HN 0.211 nan 8.280 nan 0.000 0.550 248 K N 1.717 121.884 120.400 -0.388 0.000 2.340 248 K HA 0.714 5.035 4.320 0.001 0.000 0.244 248 K C -0.771 175.670 176.600 -0.263 0.000 0.973 248 K CA -1.065 55.084 56.287 -0.230 0.000 0.828 248 K CB 2.331 34.737 32.500 -0.156 0.000 1.226 248 K HN 0.693 nan 8.250 nan 0.000 0.437 249 A N 0.380 123.124 122.820 -0.127 0.000 2.561 249 A HA 0.330 4.651 4.320 0.001 0.000 0.234 249 A C 1.195 178.690 177.584 -0.148 0.000 1.055 249 A CA 1.389 53.358 52.037 -0.113 0.000 0.756 249 A CB -0.875 18.084 19.000 -0.068 0.000 0.986 249 A HN 0.981 nan 8.150 nan 0.000 0.505 250 G N 0.998 109.702 108.800 -0.160 0.000 2.179 250 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 250 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 250 G C 0.102 174.907 174.900 -0.158 0.000 0.977 250 G CA 0.630 45.641 45.100 -0.149 0.000 0.641 250 G HN 0.932 nan 8.290 nan 0.000 0.533 251 E N 2.013 122.087 120.200 -0.210 0.000 2.081 251 E HA 0.371 4.721 4.350 0.001 0.000 0.276 251 E C -1.978 174.659 176.600 0.062 0.000 0.950 251 E CA -2.061 54.230 56.400 -0.181 0.000 0.776 251 E CB 1.866 31.297 29.700 -0.449 0.000 1.094 251 E HN 0.280 nan 8.360 nan 0.000 0.402 252 P HA 0.045 nan 4.420 nan 0.000 0.273 252 P C -0.613 176.849 177.300 0.270 0.000 1.250 252 P CA -0.233 62.942 63.100 0.124 0.000 0.793 252 P CB 1.081 32.821 31.700 0.067 0.000 1.011 253 V N -0.343 119.741 119.914 0.283 0.000 2.760 253 V HA 0.654 4.775 4.120 0.001 0.000 0.309 253 V C 0.483 176.648 176.094 0.119 0.000 1.077 253 V CA 0.275 62.696 62.300 0.203 0.000 0.910 253 V CB 0.936 32.896 31.823 0.228 0.000 1.008 253 V HN 1.156 nan 8.190 nan 0.000 0.424 254 G N 3.064 111.864 108.800 0.000 0.000 2.828 254 G HA2 -0.194 3.766 3.960 0.001 0.000 0.463 254 G HA3 -0.194 3.766 3.960 0.001 0.000 0.463 254 G C -0.801 174.080 174.900 -0.032 0.000 1.394 254 G CA -0.550 44.499 45.100 -0.085 0.000 0.862 254 G HN 0.753 nan 8.290 nan 0.000 0.540 255 Y N 0.868 121.211 120.300 0.072 0.000 2.597 255 Y HA 0.315 4.866 4.550 0.001 0.000 0.336 255 Y C 1.972 177.914 175.900 0.071 0.000 1.216 255 Y CA 1.625 59.766 58.100 0.068 0.000 1.463 255 Y CB 0.664 39.167 38.460 0.071 0.000 1.303 255 Y HN 2.123 nan 8.280 nan 0.000 0.576 256 G N 1.307 110.249 108.800 0.237 0.000 2.189 256 G HA2 -0.203 3.758 3.960 0.001 0.000 0.267 256 G HA3 -0.203 3.758 3.960 0.001 0.000 0.267 256 G C 1.062 176.034 174.900 0.119 0.000 0.975 256 G CA 0.540 45.729 45.100 0.149 0.000 0.644 256 G HN 1.838 nan 8.290 nan 0.000 0.537 257 G N -1.158 107.715 108.800 0.122 0.000 2.341 257 G HA2 -0.182 3.779 3.960 0.001 0.000 0.292 257 G HA3 -0.182 3.779 3.960 0.001 0.000 0.292 257 G C 1.197 176.164 174.900 0.112 0.000 1.021 257 G CA 1.528 46.690 45.100 0.103 0.000 0.905 257 G HN 1.429 nan 8.290 nan 0.000 0.508 258 T N -1.747 112.895 114.554 0.146 0.000 2.721 258 T HA -0.120 4.230 4.350 0.001 0.000 0.268 258 T C 0.808 175.641 174.700 0.221 0.000 1.038 258 T CA 1.844 64.042 62.100 0.164 0.000 1.145 258 T CB 0.040 69.013 68.868 0.174 0.000 0.858 258 T HN 0.655 nan 8.240 nan 0.000 0.459 259 W N 0.793 122.117 121.300 0.040 0.000 2.785 259 W HA 0.549 5.209 4.660 0.001 0.000 0.333 259 W C -1.973 174.578 176.519 0.053 0.000 1.062 259 W CA -1.011 56.356 57.345 0.038 0.000 1.233 259 W CB 1.384 30.858 29.460 0.024 0.000 1.413 259 W HN -0.322 nan 8.180 nan 0.000 0.489 260 V N 4.971 124.427 119.914 -0.763 0.000 2.540 260 V HA 0.384 4.504 4.120 0.001 0.000 0.302 260 V C 0.012 175.354 176.094 -1.253 0.000 1.035 260 V CA -0.947 60.928 62.300 -0.708 0.000 0.873 260 V CB 1.412 33.026 31.823 -0.348 0.000 0.992 260 V HN 0.540 nan 8.190 nan 0.000 0.428 261 S N 2.285 117.368 115.700 -1.028 0.000 2.565 261 S HA 0.236 4.707 4.470 0.001 0.000 0.276 261 S C 0.855 175.265 174.600 -0.316 0.000 1.326 261 S CA -0.319 57.438 58.200 -0.737 0.000 1.045 261 S CB 0.752 63.900 63.200 -0.085 0.000 0.918 261 S HN 0.830 nan 8.310 nan 0.000 0.505 262 E N 1.980 122.077 120.200 -0.171 0.000 2.474 262 E HA 0.097 4.448 4.350 0.001 0.000 0.195 262 E C -0.134 176.449 176.600 -0.028 0.000 1.039 262 E CA 0.017 56.364 56.400 -0.088 0.000 0.881 262 E CB 0.369 30.040 29.700 -0.048 0.000 0.970 262 E HN 0.576 nan 8.360 nan 0.000 0.486 263 R N -0.495 120.011 120.500 0.010 0.000 2.710 263 R HA 0.320 4.661 4.340 0.001 0.000 0.270 263 R C -1.473 174.863 176.300 0.060 0.000 1.021 263 R CA -0.902 55.218 56.100 0.034 0.000 0.889 263 R CB 0.137 30.469 30.300 0.054 0.000 1.243 263 R HN -0.305 nan 8.270 nan 0.000 0.464 264 D N 0.363 120.786 120.400 0.039 0.000 2.424 264 D HA 0.406 5.047 4.640 0.001 0.000 0.244 264 D C -0.320 176.036 176.300 0.092 0.000 1.134 264 D CA 0.646 54.674 54.000 0.046 0.000 0.881 264 D CB 1.437 42.250 40.800 0.022 0.000 1.191 264 D HN 0.558 nan 8.370 nan 0.000 0.445 265 T N 1.295 115.932 114.554 0.139 0.000 2.648 265 T HA 0.511 4.862 4.350 0.001 0.000 0.304 265 T C -1.334 173.446 174.700 0.133 0.000 1.312 265 T CA -0.716 61.466 62.100 0.138 0.000 1.023 265 T CB 0.973 69.953 68.868 0.186 0.000 1.612 265 T HN 0.266 nan 8.240 nan 0.000 0.487 266 R N 1.222 121.774 120.500 0.087 0.000 2.534 266 R HA 0.652 4.993 4.340 0.001 0.000 0.301 266 R C -0.993 175.313 176.300 0.010 0.000 0.961 266 R CA -0.697 55.435 56.100 0.053 0.000 0.871 266 R CB 1.547 31.862 30.300 0.026 0.000 1.170 266 R HN 0.428 nan 8.270 nan 0.000 0.446 267 L N 1.639 122.851 121.223 -0.019 0.000 2.317 267 L HA 0.589 4.930 4.340 0.001 0.000 0.281 267 L C 0.680 177.498 176.870 -0.086 0.000 1.024 267 L CA -0.819 53.964 54.840 -0.095 0.000 0.810 267 L CB 1.918 43.878 42.059 -0.166 0.000 1.240 267 L HN 0.706 nan 8.230 nan 0.000 0.427 268 G N 1.881 110.616 108.800 -0.108 0.000 2.388 268 G HA2 0.581 4.542 3.960 0.001 0.000 0.330 268 G HA3 0.581 4.542 3.960 0.001 0.000 0.330 268 G C -0.992 173.838 174.900 -0.117 0.000 1.142 268 G CA -0.352 44.690 45.100 -0.097 0.000 0.908 268 G HN 0.291 nan 8.290 nan 0.000 0.473 269 V N 2.136 121.989 119.914 -0.103 0.000 2.384 269 V HA 0.363 4.484 4.120 0.001 0.000 0.287 269 V C 0.024 176.050 176.094 -0.113 0.000 1.020 269 V CA -0.648 61.585 62.300 -0.111 0.000 0.850 269 V CB 1.428 33.194 31.823 -0.095 0.000 0.987 269 V HN 0.555 nan 8.190 nan 0.000 0.436 270 V N 3.568 123.400 119.914 -0.135 0.000 2.481 270 V HA 0.545 4.665 4.120 0.001 0.000 0.286 270 V C 0.835 176.845 176.094 -0.140 0.000 1.042 270 V CA -0.516 61.697 62.300 -0.146 0.000 0.928 270 V CB 1.660 33.368 31.823 -0.191 0.000 0.986 270 V HN 0.965 nan 8.190 nan 0.000 0.462 271 A N 5.711 128.455 122.820 -0.127 0.000 3.063 271 A HA 0.636 4.957 4.320 0.001 0.000 0.263 271 A C -0.140 177.363 177.584 -0.134 0.000 1.736 271 A CA 0.097 52.066 52.037 -0.115 0.000 1.408 271 A CB -0.834 18.109 19.000 -0.095 0.000 1.108 271 A HN 0.836 nan 8.150 nan 0.000 0.621 272 M N 0.844 120.351 119.600 -0.156 0.000 2.365 272 M HA 0.628 5.108 4.480 0.001 0.000 0.288 272 M C -0.409 175.797 176.300 -0.157 0.000 1.152 272 M CA 0.143 55.340 55.300 -0.171 0.000 0.948 272 M CB 1.551 33.995 32.600 -0.260 0.000 1.729 272 M HN 0.562 nan 8.290 nan 0.000 0.487 273 G N 2.132 110.876 108.800 -0.095 0.000 2.706 273 G HA2 0.391 4.352 3.960 0.001 0.000 0.307 273 G HA3 0.391 4.352 3.960 0.001 0.000 0.307 273 G C -0.840 174.082 174.900 0.036 0.000 1.307 273 G CA -0.079 44.974 45.100 -0.079 0.000 0.790 273 G HN 0.964 nan 8.290 nan 0.000 0.503 274 Y N -0.872 119.499 120.300 0.119 0.000 2.529 274 Y HA 0.342 4.892 4.550 0.001 0.000 0.290 274 Y C 1.961 177.900 175.900 0.064 0.000 1.177 274 Y CA 0.502 58.666 58.100 0.107 0.000 1.305 274 Y CB 0.002 38.515 38.460 0.088 0.000 1.047 274 Y HN 0.442 nan 8.280 nan 0.000 0.522 275 G N 0.185 108.912 108.800 -0.123 0.000 2.744 275 G HA2 -0.089 3.872 3.960 0.001 0.000 0.211 275 G HA3 -0.089 3.872 3.960 0.001 0.000 0.211 275 G C 1.042 175.949 174.900 0.011 0.000 1.143 275 G CA 0.641 45.721 45.100 -0.034 0.000 0.788 275 G HN 0.431 nan 8.290 nan 0.000 0.534 276 D N -0.564 119.850 120.400 0.023 0.000 2.423 276 D HA 0.164 4.804 4.640 0.001 0.000 0.212 276 D C 1.852 178.191 176.300 0.065 0.000 1.060 276 D CA 0.944 54.957 54.000 0.023 0.000 0.872 276 D CB 0.973 41.769 40.800 -0.007 0.000 1.012 276 D HN 0.372 nan 8.370 nan 0.000 0.503 277 G N 0.817 109.691 108.800 0.124 0.000 2.227 277 G HA2 -0.224 3.737 3.960 0.001 0.000 0.168 277 G HA3 -0.224 3.737 3.960 0.001 0.000 0.168 277 G C -0.153 174.853 174.900 0.176 0.000 1.006 277 G CA -0.527 44.656 45.100 0.138 0.000 0.684 277 G HN 0.271 nan 8.290 nan 0.000 0.489 278 Y N 3.973 124.339 120.300 0.110 0.000 2.402 278 Y HA 0.472 5.023 4.550 0.001 0.000 0.333 278 Y C -1.594 174.412 175.900 0.177 0.000 1.076 278 Y CA -1.625 56.555 58.100 0.135 0.000 1.299 278 Y CB 0.907 39.404 38.460 0.061 0.000 1.197 278 Y HN 0.076 nan 8.280 nan 0.000 0.517 279 P HA -0.073 nan 4.420 nan 0.000 0.261 279 P C 0.015 177.371 177.300 0.094 0.000 1.183 279 P CA 0.338 63.384 63.100 -0.091 0.000 0.761 279 P CB 0.700 32.280 31.700 -0.200 0.000 0.785 280 R N 3.789 124.352 120.500 0.105 0.000 2.189 280 R HA -0.056 4.285 4.340 0.001 0.000 0.218 280 R C 1.853 178.202 176.300 0.082 0.000 1.074 280 R CA 1.228 57.407 56.100 0.132 0.000 0.991 280 R CB -0.403 29.809 30.300 -0.146 0.000 0.883 280 R HN 0.505 nan 8.270 nan 0.000 0.457 281 A N 0.751 123.589 122.820 0.030 0.000 2.168 281 A HA 0.215 4.536 4.320 0.001 0.000 0.215 281 A C 0.961 178.577 177.584 0.052 0.000 1.152 281 A CA 0.587 52.639 52.037 0.025 0.000 0.716 281 A CB -0.241 18.755 19.000 -0.007 0.000 0.794 281 A HN 0.398 nan 8.150 nan 0.000 0.465 282 A N 2.080 124.951 122.820 0.085 0.000 2.553 282 A HA 0.417 4.738 4.320 0.001 0.000 0.258 282 A C -1.879 175.772 177.584 0.112 0.000 1.069 282 A CA -0.630 51.480 52.037 0.121 0.000 0.767 282 A CB -0.403 18.762 19.000 0.275 0.000 0.997 282 A HN 0.396 nan 8.150 nan 0.000 0.512 283 P HA 0.187 nan 4.420 nan 0.000 0.276 283 P C -0.123 177.211 177.300 0.057 0.000 1.244 283 P CA -0.397 62.747 63.100 0.073 0.000 0.801 283 P CB 0.815 32.553 31.700 0.063 0.000 1.006 284 S N 0.158 115.888 115.700 0.049 0.000 2.558 284 S HA 0.331 4.802 4.470 0.001 0.000 0.288 284 S C 1.526 176.123 174.600 -0.006 0.000 1.318 284 S CA 1.263 59.451 58.200 -0.020 0.000 1.056 284 S CB -0.416 62.796 63.200 0.021 0.000 0.853 284 S HN 0.939 nan 8.310 nan 0.000 0.505 285 G N 2.183 110.947 108.800 -0.060 0.000 2.254 285 G HA2 -0.245 3.715 3.960 0.001 0.000 0.225 285 G HA3 -0.245 3.715 3.960 0.001 0.000 0.225 285 G C 0.259 175.161 174.900 0.003 0.000 1.003 285 G CA 0.009 45.100 45.100 -0.016 0.000 0.622 285 G HN 0.771 nan 8.290 nan 0.000 0.507 286 T N 5.056 119.624 114.554 0.023 0.000 2.908 286 T HA 0.424 4.774 4.350 0.001 0.000 0.301 286 T C -1.748 172.980 174.700 0.047 0.000 1.019 286 T CA 0.488 62.624 62.100 0.060 0.000 1.152 286 T CB 1.381 70.320 68.868 0.118 0.000 0.966 286 T HN 0.360 nan 8.240 nan 0.000 0.540 287 P HA 0.329 nan 4.420 nan 0.000 0.276 287 P C -0.870 176.464 177.300 0.057 0.000 1.230 287 P CA -0.307 62.820 63.100 0.044 0.000 0.776 287 P CB 1.019 32.749 31.700 0.050 0.000 0.888 288 V N 4.706 124.627 119.914 0.012 0.000 2.851 288 V HA 0.380 4.501 4.120 0.001 0.000 0.307 288 V C -1.198 174.882 176.094 -0.023 0.000 1.129 288 V CA -1.066 61.229 62.300 -0.009 0.000 0.932 288 V CB 2.010 33.789 31.823 -0.074 0.000 1.024 288 V HN 0.297 nan 8.190 nan 0.000 0.426 289 L N 6.444 127.655 121.223 -0.020 0.000 2.265 289 L HA 0.613 4.953 4.340 0.001 0.000 0.288 289 L C -0.656 176.187 176.870 -0.045 0.000 1.058 289 L CA -0.642 54.184 54.840 -0.023 0.000 0.809 289 L CB 1.608 43.663 42.059 -0.007 0.000 1.179 289 L HN 0.460 nan 8.230 nan 0.000 0.429 290 V N 4.358 124.246 119.914 -0.044 0.000 2.378 290 V HA 0.385 4.506 4.120 0.001 0.000 0.288 290 V C 0.117 176.188 176.094 -0.037 0.000 1.016 290 V CA -0.715 61.554 62.300 -0.051 0.000 0.840 290 V CB 1.126 32.915 31.823 -0.058 0.000 0.994 290 V HN 0.936 nan 8.190 nan 0.000 0.431 296 P HA 0.577 nan 4.420 nan 0.000 0.284 296 P C -0.408 176.780 177.300 -0.187 0.000 1.258 296 P CA -0.507 62.527 63.100 -0.110 0.000 0.824 296 P CB 1.689 33.327 31.700 -0.104 0.000 1.038 297 I N 2.018 122.491 120.570 -0.161 0.000 2.529 297 I HA 0.132 4.303 4.170 0.001 0.000 0.284 297 I C 0.510 176.424 176.117 -0.339 0.000 1.082 297 I CA -0.407 60.773 61.300 -0.199 0.000 1.406 297 I CB 1.060 39.008 38.000 -0.087 0.000 1.405 297 I HN 0.152 nan 8.210 nan 0.000 0.548 298 V N 3.176 122.799 119.914 -0.485 0.000 2.483 298 V HA 0.991 5.112 4.120 0.001 0.000 0.297 298 V C 0.033 175.900 176.094 -0.377 0.000 1.027 298 V CA -0.237 61.557 62.300 -0.842 0.000 0.855 298 V CB 0.658 31.401 31.823 -1.801 0.000 0.995 298 V HN 1.135 nan 8.190 nan 0.000 0.424 299 G N 3.618 112.359 108.800 -0.098 0.000 2.661 299 G HA2 -0.075 3.886 3.960 0.001 0.000 0.685 299 G HA3 -0.075 3.886 3.960 0.001 0.000 0.685 299 G C -0.652 174.285 174.900 0.062 0.000 1.298 299 G CA -0.840 44.309 45.100 0.082 0.000 0.855 299 G HN 0.952 nan 8.290 nan 0.000 0.560 300 R N -0.201 120.366 120.500 0.112 0.000 2.221 300 R HA 0.418 4.759 4.340 0.001 0.000 0.327 300 R C 0.542 176.949 176.300 0.178 0.000 1.033 300 R CA -0.607 55.581 56.100 0.148 0.000 0.887 300 R CB 1.337 31.743 30.300 0.178 0.000 1.057 300 R HN 0.520 nan 8.270 nan 0.000 0.455 301 V N 3.893 123.917 119.914 0.185 0.000 2.539 301 V HA -0.081 4.039 4.120 0.001 0.000 0.300 301 V C 1.075 177.351 176.094 0.303 0.000 1.019 301 V CA 0.485 62.909 62.300 0.207 0.000 1.160 301 V CB 0.344 32.347 31.823 0.300 0.000 0.901 301 V HN 0.839 nan 8.190 nan 0.000 0.481 302 A N 5.430 128.362 122.820 0.186 0.000 2.274 302 A HA 0.557 4.878 4.320 0.001 0.000 0.297 302 A C 1.230 178.646 177.584 -0.280 0.000 1.191 302 A CA -0.279 51.870 52.037 0.188 0.000 0.889 302 A CB 0.488 19.589 19.000 0.169 0.000 1.294 302 A HN 0.858 nan 8.150 nan 0.000 0.506 303 M N -1.316 117.931 119.600 -0.588 0.000 2.279 303 M HA -0.128 4.352 4.480 0.001 0.000 0.264 303 M C 0.046 176.037 176.300 -0.515 0.000 1.062 303 M CA 2.280 56.905 55.300 -1.125 0.000 1.099 303 M CB -0.137 32.108 32.600 -0.592 0.000 1.394 303 M HN 0.766 nan 8.290 nan 0.000 0.426 304 D N -1.189 119.051 120.400 -0.267 0.000 2.457 304 D HA 0.290 4.931 4.640 0.001 0.000 0.254 304 D C -0.047 176.176 176.300 -0.128 0.000 1.097 304 D CA 0.534 54.441 54.000 -0.157 0.000 0.870 304 D CB 0.658 41.398 40.800 -0.100 0.000 1.253 304 D HN 0.284 nan 8.370 nan 0.000 0.500 305 M N 0.254 119.782 119.600 -0.120 0.000 2.622 305 M HA 0.501 4.982 4.480 0.001 0.000 0.276 305 M C -1.587 174.645 176.300 -0.112 0.000 1.265 305 M CA -0.600 54.631 55.300 -0.115 0.000 0.850 305 M CB 3.453 35.992 32.600 -0.103 0.000 1.720 305 M HN -0.327 nan 8.290 nan 0.000 0.465 306 I N 0.603 121.088 120.570 -0.141 0.000 2.571 306 I HA 0.406 4.577 4.170 0.001 0.000 0.289 306 I C -1.261 174.758 176.117 -0.163 0.000 1.115 306 I CA -0.636 60.571 61.300 -0.154 0.000 1.045 306 I CB 2.178 40.034 38.000 -0.240 0.000 1.238 306 I HN 0.674 nan 8.210 nan 0.000 0.424 307 C N 5.727 124.929 119.300 -0.163 0.000 2.365 307 C HA 0.762 5.223 4.460 0.001 0.000 0.351 307 C C 0.244 175.091 174.990 -0.238 0.000 1.240 307 C CA -0.573 58.330 59.018 -0.192 0.000 2.062 307 C CB 0.998 28.619 27.740 -0.199 0.000 2.387 307 C HN 0.544 nan 8.230 nan 0.000 0.537 308 V N -0.178 119.596 119.914 -0.233 0.000 2.962 308 V HA 0.615 4.735 4.120 0.001 0.000 0.313 308 V C -0.985 174.959 176.094 -0.250 0.000 1.099 308 V CA -0.466 61.687 62.300 -0.245 0.000 0.971 308 V CB 1.955 33.672 31.823 -0.176 0.000 1.028 308 V HN 0.726 nan 8.190 nan 0.000 0.430 309 D N 2.092 122.330 120.400 -0.269 0.000 2.347 309 D HA 0.462 5.102 4.640 0.001 0.000 0.235 309 D C 0.669 176.910 176.300 -0.097 0.000 1.149 309 D CA -0.057 53.825 54.000 -0.197 0.000 0.850 309 D CB 1.419 42.089 40.800 -0.216 0.000 1.061 309 D HN 0.640 nan 8.370 nan 0.000 0.487 310 L N 2.558 123.743 121.223 -0.062 0.000 2.298 310 L HA 0.359 4.700 4.340 0.001 0.000 0.209 310 L C 1.307 178.172 176.870 -0.007 0.000 1.084 310 L CA 0.324 55.142 54.840 -0.037 0.000 0.816 310 L CB -0.201 41.837 42.059 -0.036 0.000 0.967 310 L HN 0.603 nan 8.230 nan 0.000 0.460 311 G N -0.537 108.272 108.800 0.014 0.000 2.525 311 G HA2 -0.085 3.875 3.960 0.001 0.000 0.685 311 G HA3 -0.085 3.875 3.960 0.001 0.000 0.685 311 G C -2.457 172.464 174.900 0.036 0.000 1.285 311 G CA -0.415 44.704 45.100 0.032 0.000 0.849 311 G HN -0.171 nan 8.290 nan 0.000 0.653 312 P HA -0.152 nan 4.420 nan 0.000 0.217 312 P C 0.849 178.165 177.300 0.027 0.000 1.151 312 P CA 1.623 64.747 63.100 0.041 0.000 0.849 312 P CB 0.247 31.970 31.700 0.039 0.000 0.787 313 Q N -1.209 118.603 119.800 0.020 0.000 2.155 313 Q HA 0.444 4.785 4.340 0.001 0.000 0.273 313 Q C -0.098 175.906 176.000 0.008 0.000 0.857 313 Q CA -0.359 55.452 55.803 0.013 0.000 1.116 313 Q CB 0.406 29.151 28.738 0.011 0.000 1.209 313 Q HN 0.135 nan 8.270 nan 0.000 0.460 314 A N 0.510 123.334 122.820 0.007 0.000 2.477 314 A HA 0.085 4.405 4.320 0.001 0.000 0.246 314 A C 0.490 178.072 177.584 -0.003 0.000 1.078 314 A CA 0.179 52.216 52.037 -0.001 0.000 0.770 314 A CB 0.406 19.402 19.000 -0.005 0.000 1.011 314 A HN 0.399 nan 8.150 nan 0.000 0.494 315 Q N 0.731 120.527 119.800 -0.006 0.000 2.188 315 Q HA 0.053 4.393 4.340 0.001 0.000 0.212 315 Q C -0.623 175.369 176.000 -0.013 0.000 0.846 315 Q CA -0.210 55.588 55.803 -0.008 0.000 0.989 315 Q CB 0.302 29.036 28.738 -0.006 0.000 1.114 315 Q HN 0.808 nan 8.270 nan 0.000 0.488 316 D N 1.547 121.937 120.400 -0.017 0.000 2.368 316 D HA 0.148 4.789 4.640 0.001 0.000 0.240 316 D C 0.062 176.348 176.300 -0.024 0.000 1.169 316 D CA 0.712 54.698 54.000 -0.024 0.000 0.906 316 D CB 0.948 41.730 40.800 -0.031 0.000 1.187 316 D HN -0.028 nan 8.370 nan 0.000 0.435 317 K N -0.326 120.058 120.400 -0.027 0.000 2.533 317 K HA 0.526 4.847 4.320 0.001 0.000 0.272 317 K C -1.019 175.561 176.600 -0.033 0.000 0.985 317 K CA -0.979 55.291 56.287 -0.027 0.000 0.876 317 K CB 1.917 34.405 32.500 -0.021 0.000 1.452 317 K HN 0.439 nan 8.250 nan 0.000 0.439 318 A N 0.365 123.166 122.820 -0.032 0.000 2.584 318 A HA 0.357 4.677 4.320 0.001 0.000 0.239 318 A C 1.209 178.771 177.584 -0.036 0.000 1.043 318 A CA 1.682 53.697 52.037 -0.037 0.000 0.756 318 A CB -0.950 18.030 19.000 -0.033 0.000 0.963 318 A HN 1.031 nan 8.150 nan 0.000 0.511 319 G N 1.955 110.730 108.800 -0.041 0.000 2.254 319 G HA2 -0.185 3.776 3.960 0.001 0.000 0.225 319 G HA3 -0.185 3.776 3.960 0.001 0.000 0.225 319 G C -0.010 174.865 174.900 -0.041 0.000 1.003 319 G CA 0.237 45.313 45.100 -0.039 0.000 0.622 319 G HN 0.836 nan 8.290 nan 0.000 0.507 320 D N 3.266 123.641 120.400 -0.042 0.000 2.414 320 D HA 0.402 5.043 4.640 0.001 0.000 0.242 320 D C -1.714 174.555 176.300 -0.051 0.000 1.129 320 D CA -0.676 53.298 54.000 -0.042 0.000 0.885 320 D CB 0.975 41.751 40.800 -0.039 0.000 1.198 320 D HN 0.276 nan 8.370 nan 0.000 0.437 321 P HA 0.014 nan 4.420 nan 0.000 0.268 321 P C -0.658 176.603 177.300 -0.064 0.000 1.204 321 P CA -0.119 62.947 63.100 -0.056 0.000 0.768 321 P CB 0.750 32.423 31.700 -0.046 0.000 0.842 322 V N 5.057 124.922 119.914 -0.082 0.000 2.656 322 V HA 0.439 4.559 4.120 0.001 0.000 0.307 322 V C 0.351 176.380 176.094 -0.108 0.000 1.051 322 V CA -0.642 61.600 62.300 -0.096 0.000 0.893 322 V CB 2.136 33.886 31.823 -0.122 0.000 0.999 322 V HN 0.411 nan 8.190 nan 0.000 0.426 323 I N 4.772 125.285 120.570 -0.094 0.000 2.410 323 I HA 0.273 4.444 4.170 0.001 0.000 0.286 323 I C 0.446 176.510 176.117 -0.089 0.000 1.009 323 I CA -0.500 60.743 61.300 -0.095 0.000 1.111 323 I CB 1.960 39.936 38.000 -0.041 0.000 1.262 323 I HN 0.456 nan 8.210 nan 0.000 0.443 324 L N 5.454 126.575 121.223 -0.171 0.000 2.131 324 L HA 0.055 4.396 4.340 0.001 0.000 0.206 324 L C 0.114 177.082 176.870 0.162 0.000 1.087 324 L CA 1.466 56.247 54.840 -0.099 0.000 0.767 324 L CB -0.793 41.101 42.059 -0.275 0.000 0.917 324 L HN 0.734 nan 8.230 nan 0.000 0.441 325 W N -2.647 118.688 121.300 0.058 0.000 3.005 325 W HA 0.598 5.259 4.660 0.001 0.000 0.343 325 W C -0.085 176.447 176.519 0.022 0.000 1.243 325 W CA -0.416 56.955 57.345 0.043 0.000 1.186 325 W CB 0.340 29.831 29.460 0.053 0.000 1.453 325 W HN 0.129 nan 8.180 nan 0.000 0.575 326 G N -0.059 108.943 108.800 0.337 0.000 2.225 326 G HA2 -0.039 3.922 3.960 0.001 0.000 0.203 326 G HA3 -0.039 3.922 3.960 0.001 0.000 0.203 326 G C -0.839 174.133 174.900 0.121 0.000 1.335 326 G CA -0.442 44.783 45.100 0.208 0.000 1.183 326 G HN 1.030 nan 8.290 nan 0.000 0.488 327 E N 1.423 121.667 120.200 0.074 0.000 2.752 327 E HA 0.338 4.688 4.350 0.001 0.000 0.241 327 E C 1.262 177.888 176.600 0.043 0.000 1.016 327 E CA 1.406 57.834 56.400 0.047 0.000 0.952 327 E CB -0.666 29.050 29.700 0.027 0.000 0.921 327 E HN 2.378 nan 8.360 nan 0.000 0.515 328 G N 3.552 112.377 108.800 0.041 0.000 2.160 328 G HA2 -0.221 3.739 3.960 0.001 0.000 0.244 328 G HA3 -0.221 3.739 3.960 0.001 0.000 0.244 328 G C -0.394 174.536 174.900 0.050 0.000 1.022 328 G CA 0.134 45.255 45.100 0.035 0.000 0.741 328 G HN 0.572 nan 8.290 nan 0.000 0.508 329 L N 0.052 121.318 121.223 0.072 0.000 3.481 329 L HA 0.538 4.878 4.340 0.001 0.000 0.267 329 L C -2.695 174.251 176.870 0.128 0.000 0.972 329 L CA -1.100 53.798 54.840 0.096 0.000 1.150 329 L CB 2.247 44.375 42.059 0.114 0.000 1.902 329 L HN -0.046 nan 8.230 nan 0.000 0.561 330 P HA 0.240 nan 4.420 nan 0.000 0.306 330 P C 0.677 177.966 177.300 -0.018 0.000 1.385 330 P CA -0.369 62.760 63.100 0.048 0.000 0.915 330 P CB 2.370 34.084 31.700 0.024 0.000 1.013 331 V N 3.883 123.699 119.914 -0.163 0.000 2.428 331 V HA -0.295 3.825 4.120 0.001 0.000 0.255 331 V C 1.570 177.524 176.094 -0.233 0.000 1.080 331 V CA 2.249 64.289 62.300 -0.433 0.000 1.083 331 V CB -1.001 30.322 31.823 -0.834 0.000 0.665 331 V HN 0.506 nan 8.190 nan 0.000 0.461 332 E N -0.561 119.564 120.200 -0.126 0.000 2.510 332 E HA -0.084 4.267 4.350 0.001 0.000 0.202 332 E C 2.105 178.688 176.600 -0.030 0.000 1.072 332 E CA 0.409 56.773 56.400 -0.061 0.000 0.883 332 E CB -0.087 29.602 29.700 -0.018 0.000 0.818 332 E HN 0.421 nan 8.360 nan 0.000 0.548 333 R N -0.364 120.122 120.500 -0.024 0.000 2.310 333 R HA 0.160 4.501 4.340 0.001 0.000 0.199 333 R C 0.464 176.782 176.300 0.029 0.000 0.891 333 R CA -0.020 56.089 56.100 0.015 0.000 1.060 333 R CB 0.364 30.687 30.300 0.038 0.000 1.188 333 R HN 0.106 nan 8.270 nan 0.000 0.607 340 V N 1.297 121.194 119.914 -0.027 0.000 2.427 340 V HA 0.254 4.374 4.120 0.001 0.000 0.286 340 V C 0.568 176.644 176.094 -0.030 0.000 1.034 340 V CA -0.579 61.699 62.300 -0.037 0.000 0.893 340 V CB 1.723 33.508 31.823 -0.064 0.000 0.982 340 V HN 0.310 nan 8.190 nan 0.000 0.452 341 S N 3.478 119.175 115.700 -0.006 0.000 2.552 341 S HA 0.208 4.679 4.470 0.001 0.000 0.289 341 S C 1.465 176.082 174.600 0.029 0.000 1.304 341 S CA 0.128 58.353 58.200 0.042 0.000 1.063 341 S CB 1.018 64.260 63.200 0.070 0.000 0.848 341 S HN 1.038 nan 8.310 nan 0.000 0.499 342 A N 5.014 127.853 122.820 0.031 0.000 2.019 342 A HA -0.034 4.286 4.320 0.001 0.000 0.219 342 A C 1.594 179.150 177.584 -0.047 0.000 1.164 342 A CA 1.402 53.388 52.037 -0.085 0.000 0.644 342 A CB -0.860 18.073 19.000 -0.111 0.000 0.805 342 A HN 0.960 nan 8.150 nan 0.000 0.449 343 Y N -0.358 119.921 120.300 -0.034 0.000 2.181 343 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 343 Y C 2.507 178.362 175.900 -0.074 0.000 1.146 343 Y CA 1.898 59.990 58.100 -0.013 0.000 1.164 343 Y CB -0.204 38.251 38.460 -0.009 0.000 0.982 343 Y HN 0.527 nan 8.280 nan 0.000 0.515 344 E N 0.083 120.341 120.200 0.096 0.000 2.076 344 E HA -0.140 4.211 4.350 0.001 0.000 0.190 344 E C 2.105 178.693 176.600 -0.019 0.000 0.979 344 E CA 0.649 57.057 56.400 0.014 0.000 0.807 344 E CB -0.228 29.470 29.700 -0.002 0.000 0.761 344 E HN 0.406 nan 8.360 nan 0.000 0.454 345 L N 1.355 122.536 121.223 -0.070 0.000 1.990 345 L HA -0.230 4.110 4.340 0.001 0.000 0.213 345 L C 2.753 179.597 176.870 -0.042 0.000 1.072 345 L CA 1.755 56.518 54.840 -0.128 0.000 0.755 345 L CB -0.652 41.179 42.059 -0.380 0.000 0.889 345 L HN 0.413 nan 8.230 nan 0.000 0.432 346 I N -4.322 116.181 120.570 -0.111 0.000 2.761 346 I HA -0.115 4.055 4.170 0.001 0.000 0.261 346 I C 1.995 178.124 176.117 0.020 0.000 1.198 346 I CA 1.200 62.500 61.300 0.001 0.000 1.482 346 I CB -0.459 37.517 38.000 -0.040 0.000 1.100 346 I HN 0.085 nan 8.210 nan 0.000 0.445 347 T N 0.156 114.708 114.554 -0.004 0.000 2.983 347 T HA 0.093 4.444 4.350 0.001 0.000 0.250 347 T C 1.409 176.105 174.700 -0.006 0.000 1.037 347 T CA 0.213 62.296 62.100 -0.030 0.000 1.142 347 T CB -0.106 68.694 68.868 -0.112 0.000 0.876 347 T HN 0.220 nan 8.240 nan 0.000 0.455 348 R N 1.985 122.490 120.500 0.009 0.000 4.556 348 R HA 0.289 4.630 4.340 0.001 0.000 0.197 348 R C -0.857 175.472 176.300 0.048 0.000 1.791 348 R CA -0.036 56.075 56.100 0.019 0.000 1.526 348 R CB -0.893 29.413 30.300 0.011 0.000 1.410 348 R HN 0.368 nan 8.270 nan 0.000 0.826 349 L N -0.123 121.128 121.223 0.047 0.000 2.334 349 L HA 0.414 4.755 4.340 0.001 0.000 0.270 349 L C 1.371 178.263 176.870 0.037 0.000 1.018 349 L CA -0.691 54.182 54.840 0.054 0.000 0.811 349 L CB 1.842 43.930 42.059 0.047 0.000 1.271 349 L HN 0.291 nan 8.230 nan 0.000 0.443 350 T N -2.608 111.968 114.554 0.036 0.000 3.405 350 T HA 0.206 4.557 4.350 0.001 0.000 0.282 350 T C 0.864 175.574 174.700 0.017 0.000 1.198 350 T CA 0.474 62.591 62.100 0.029 0.000 0.959 350 T CB 0.798 69.686 68.868 0.033 0.000 2.368 350 T HN 0.687 nan 8.240 nan 0.000 0.519 351 S N -1.901 113.805 115.700 0.012 0.000 2.661 351 S HA 0.264 4.734 4.470 0.001 0.000 0.275 351 S C 1.754 176.355 174.600 0.001 0.000 1.075 351 S CA -0.376 57.830 58.200 0.009 0.000 1.251 351 S CB -0.390 62.818 63.200 0.014 0.000 1.167 351 S HN 0.548 nan 8.310 nan 0.000 0.648 352 R N 0.812 121.310 120.500 -0.004 0.000 2.211 352 R HA 0.097 4.438 4.340 0.001 0.000 0.240 352 R C -0.045 176.241 176.300 -0.023 0.000 1.144 352 R CA 1.023 57.114 56.100 -0.016 0.000 0.992 352 R CB -0.213 30.073 30.300 -0.023 0.000 0.869 352 R HN 0.308 nan 8.270 nan 0.000 0.462 353 V N 1.997 121.899 119.914 -0.021 0.000 2.356 353 V HA 0.212 4.332 4.120 0.001 0.000 0.258 353 V C 0.248 176.319 176.094 -0.038 0.000 1.065 353 V CA -0.596 61.681 62.300 -0.038 0.000 0.935 353 V CB 0.603 32.404 31.823 -0.037 0.000 1.061 353 V HN 0.282 nan 8.190 nan 0.000 0.484 354 A N 8.178 130.970 122.820 -0.046 0.000 2.448 354 A HA 0.576 4.897 4.320 0.001 0.000 0.239 354 A C 0.018 177.561 177.584 -0.067 0.000 1.080 354 A CA 0.181 52.193 52.037 -0.042 0.000 0.779 354 A CB 0.266 19.240 19.000 -0.044 0.000 1.026 354 A HN 0.711 nan 8.150 nan 0.000 0.499 355 M N 1.168 120.732 119.600 -0.060 0.000 2.518 355 M HA 0.476 4.957 4.480 0.001 0.000 0.300 355 M C -0.678 175.526 176.300 -0.160 0.000 1.175 355 M CA -0.493 54.725 55.300 -0.135 0.000 0.890 355 M CB 2.221 34.786 32.600 -0.058 0.000 1.710 355 M HN 0.654 nan 8.290 nan 0.000 0.453 356 K N 2.637 122.825 120.400 -0.353 0.000 2.615 356 K HA 0.424 4.745 4.320 0.001 0.000 0.249 356 K C -2.253 174.123 176.600 -0.372 0.000 0.977 356 K CA -0.242 55.917 56.287 -0.214 0.000 0.833 356 K CB 1.825 34.243 32.500 -0.137 0.000 1.208 356 K HN 0.638 nan 8.250 nan 0.000 0.443 357 Y N 2.016 122.336 120.300 0.032 0.000 2.335 357 Y HA 0.364 4.914 4.550 0.001 0.000 0.338 357 Y C 0.355 176.277 175.900 0.037 0.000 0.977 357 Y CA -0.839 57.288 58.100 0.044 0.000 1.114 357 Y CB 1.788 40.276 38.460 0.046 0.000 1.182 357 Y HN 0.202 nan 8.280 nan 0.000 0.463 358 V N 0.110 120.112 119.914 0.145 0.000 2.769 358 V HA 0.744 4.865 4.120 0.001 0.000 0.312 358 V C -0.709 175.446 176.094 0.103 0.000 1.061 358 V CA -0.994 61.365 62.300 0.099 0.000 0.931 358 V CB 1.766 33.621 31.823 0.054 0.000 1.010 358 V HN 0.858 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.447 120.400 0.079 0.000 6.856 359 D HA 0.000 4.641 4.640 0.001 0.000 0.175 359 D CA 0.000 54.041 54.000 0.068 0.000 0.868 359 D CB 0.000 40.839 40.800 0.064 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683