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 3g4n_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN DSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDSDTP QSGYDVTLRY DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LAXXXXXXXX XXXXXXXXXL RLEIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.476 176.600 -0.207 0.000 1.382 2 E CA 0.000 56.340 56.400 -0.101 0.000 0.976 2 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 3 P HA 0.147 nan 4.420 nan 0.000 0.272 3 P C 0.090 177.045 177.300 -0.575 0.000 1.240 3 P CA -0.357 62.507 63.100 -0.394 0.000 0.791 3 P CB 0.909 32.387 31.700 -0.370 0.000 0.978 4 V N 1.889 121.529 119.914 -0.456 0.000 2.508 4 V HA -0.013 4.111 4.120 0.007 0.000 0.281 4 V C -0.235 175.649 176.094 -0.350 0.000 1.041 4 V CA -0.034 61.958 62.300 -0.513 0.000 1.016 4 V CB -0.617 30.889 31.823 -0.528 0.000 0.984 4 V HN 0.358 nan 8.190 nan 0.000 0.478 5 Y N 7.146 127.499 120.300 0.088 0.000 2.454 5 Y HA 0.312 4.867 4.550 0.008 0.000 0.345 5 Y C -1.399 174.600 175.900 0.165 0.000 0.970 5 Y CA -2.660 55.526 58.100 0.143 0.000 1.204 5 Y CB 0.698 39.271 38.460 0.189 0.000 1.122 5 Y HN 0.525 nan 8.280 nan 0.000 0.514 6 P HA -0.214 nan 4.420 nan 0.000 0.216 6 P C 0.988 178.362 177.300 0.123 0.000 1.150 6 P CA 1.849 64.992 63.100 0.071 0.000 0.843 6 P CB 0.273 31.970 31.700 -0.005 0.000 0.787 7 D N -0.984 119.499 120.400 0.139 0.000 2.378 7 D HA -0.140 4.504 4.640 0.007 0.000 0.227 7 D C 1.319 177.701 176.300 0.137 0.000 1.012 7 D CA 0.752 54.815 54.000 0.105 0.000 0.905 7 D CB -0.828 40.006 40.800 0.056 0.000 0.895 7 D HN 0.289 nan 8.370 nan 0.000 0.532 8 Q N -0.281 119.653 119.800 0.223 0.000 2.319 8 Q HA 0.247 4.591 4.340 0.007 0.000 0.209 8 Q C 0.493 176.667 176.000 0.289 0.000 0.884 8 Q CA -0.298 55.621 55.803 0.192 0.000 0.938 8 Q CB 0.962 29.750 28.738 0.082 0.000 1.098 8 Q HN 0.310 nan 8.270 nan 0.000 0.517 9 L N 2.064 123.510 121.223 0.371 0.000 2.485 9 L HA 0.088 4.432 4.340 0.007 0.000 0.275 9 L C 0.204 177.324 176.870 0.418 0.000 1.207 9 L CA 0.376 55.484 54.840 0.447 0.000 0.855 9 L CB 0.251 42.450 42.059 0.233 0.000 1.114 9 L HN -0.018 nan 8.230 nan 0.000 0.485 10 R N 2.925 123.675 120.500 0.417 0.000 2.574 10 R HA 0.445 4.789 4.340 0.007 0.000 0.288 10 R C -1.291 174.917 176.300 -0.153 0.000 1.004 10 R CA -1.025 55.091 56.100 0.027 0.000 0.895 10 R CB 1.933 31.965 30.300 -0.447 0.000 1.191 10 R HN 0.329 nan 8.270 nan 0.000 0.444 11 L N 2.990 123.932 121.223 -0.469 0.000 2.290 11 L HA 0.484 4.829 4.340 0.007 0.000 0.284 11 L C -1.118 175.343 176.870 -0.681 0.000 1.078 11 L CA 0.181 54.596 54.840 -0.708 0.000 0.815 11 L CB 0.222 41.657 42.059 -1.039 0.000 1.162 11 L HN 0.397 nan 8.230 nan 0.000 0.435 12 F N 2.101 121.902 119.950 -0.248 0.000 2.507 12 F HA 0.504 5.034 4.527 0.007 0.000 0.327 12 F C 0.490 176.198 175.800 -0.154 0.000 1.068 12 F CA -0.433 57.462 58.000 -0.176 0.000 0.965 12 F CB 2.046 40.971 39.000 -0.125 0.000 1.192 12 F HN 0.505 nan 8.300 nan 0.000 0.476 13 S N 2.399 118.143 115.700 0.074 0.000 2.078 13 S HA 0.478 4.952 4.470 0.007 0.000 0.168 13 S C -0.500 174.123 174.600 0.038 0.000 1.542 13 S CA -0.484 57.725 58.200 0.015 0.000 1.223 13 S CB -0.439 62.744 63.200 -0.028 0.000 1.152 13 S HN 0.668 nan 8.310 nan 0.000 0.452 14 L N 1.482 122.733 121.223 0.048 0.000 3.069 14 L HA 0.566 4.910 4.340 0.007 0.000 0.271 14 L C 1.004 177.879 176.870 0.008 0.000 1.201 14 L CA -0.031 54.824 54.840 0.025 0.000 1.015 14 L CB 0.175 42.240 42.059 0.010 0.000 1.371 14 L HN 0.874 nan 8.230 nan 0.000 0.574 15 G N 0.012 108.818 108.800 0.010 0.000 2.541 15 G HA2 -0.159 3.805 3.960 0.007 0.000 0.686 15 G HA3 -0.159 3.805 3.960 0.007 0.000 0.686 15 G C -0.795 174.111 174.900 0.010 0.000 1.286 15 G CA -0.905 44.199 45.100 0.006 0.000 0.894 15 G HN -0.052 nan 8.290 nan 0.000 0.575 16 Q N 0.683 120.488 119.800 0.009 0.000 2.264 16 Q HA 0.336 4.680 4.340 0.007 0.000 0.296 16 Q C 1.683 177.695 176.000 0.020 0.000 1.103 16 Q CA 2.039 57.850 55.803 0.014 0.000 0.967 16 Q CB 0.005 28.747 28.738 0.007 0.000 1.090 16 Q HN 2.436 nan 8.270 nan 0.000 0.379 17 G N 2.706 111.528 108.800 0.036 0.000 2.212 17 G HA2 -0.274 3.690 3.960 0.007 0.000 0.267 17 G HA3 -0.274 3.690 3.960 0.007 0.000 0.267 17 G C 0.168 175.087 174.900 0.032 0.000 1.002 17 G CA 0.440 45.568 45.100 0.047 0.000 0.729 17 G HN 0.469 nan 8.290 nan 0.000 0.517 18 V N 0.040 119.962 119.914 0.015 0.000 2.465 18 V HA 0.551 4.675 4.120 0.007 0.000 0.279 18 V C 0.802 176.858 176.094 -0.063 0.000 1.045 18 V CA -0.636 61.650 62.300 -0.023 0.000 0.938 18 V CB 1.454 33.258 31.823 -0.031 0.000 0.986 18 V HN 0.385 nan 8.190 nan 0.000 0.467 19 c N 3.377 121.886 118.600 -0.151 0.000 2.529 19 c HA 0.814 5.388 4.570 0.007 0.000 0.329 19 c C 1.084 174.780 174.090 -0.658 0.000 1.194 19 c CA -0.649 55.443 56.329 -0.395 0.000 1.779 19 c CB 1.423 43.840 42.510 -0.155 0.000 2.322 19 c HN 1.065 nan 8.230 nan 0.000 0.500 20 G N 0.514 108.389 108.800 -1.542 0.000 2.651 20 G HA2 0.361 4.325 3.960 0.007 0.000 0.260 20 G HA3 0.361 4.325 3.960 0.007 0.000 0.260 20 G C -0.544 174.145 174.900 -0.353 0.000 1.216 20 G CA 0.057 44.588 45.100 -0.947 0.000 0.913 20 G HN 0.824 nan 8.290 nan 0.000 0.535 21 D N -0.704 119.628 120.400 -0.114 0.000 2.525 21 D HA 0.053 4.697 4.640 0.007 0.000 0.235 21 D C 0.858 177.236 176.300 0.130 0.000 1.137 21 D CA 0.789 54.793 54.000 0.007 0.000 0.868 21 D CB 0.286 41.102 40.800 0.027 0.000 1.180 21 D HN 0.502 nan 8.370 nan 0.000 0.465 22 K N 0.317 120.753 120.400 0.061 0.000 3.446 22 K HA -0.254 4.070 4.320 0.007 0.000 0.312 22 K C -0.789 175.748 176.600 -0.104 0.000 1.329 22 K CA 0.768 57.053 56.287 -0.004 0.000 0.935 22 K CB -1.753 30.746 32.500 -0.001 0.000 1.281 22 K HN 0.415 nan 8.250 nan 0.000 0.457 23 Y N 0.534 120.809 120.300 -0.042 0.000 2.562 23 Y HA 0.534 5.088 4.550 0.006 0.000 0.343 23 Y C 0.380 176.275 175.900 -0.009 0.000 1.025 23 Y CA -1.002 57.103 58.100 0.010 0.000 1.082 23 Y CB 1.642 40.157 38.460 0.091 0.000 1.264 23 Y HN 0.075 nan 8.280 nan 0.000 0.478 24 R N 0.311 120.938 120.500 0.212 0.000 2.808 24 R HA 0.734 5.078 4.340 0.007 0.000 0.272 24 R C -3.409 173.023 176.300 0.219 0.000 0.995 24 R CA -2.396 53.795 56.100 0.151 0.000 0.917 24 R CB 1.642 32.008 30.300 0.110 0.000 1.217 24 R HN 0.202 nan 8.270 nan 0.000 0.471 25 P HA 0.078 nan 4.420 nan 0.000 0.276 25 P C -0.540 176.872 177.300 0.187 0.000 1.230 25 P CA -0.558 62.660 63.100 0.195 0.000 0.776 25 P CB 0.906 32.693 31.700 0.145 0.000 0.888 26 V N 3.821 123.865 119.914 0.215 0.000 2.529 26 V HA 0.027 4.151 4.120 0.007 0.000 0.292 26 V C 1.037 177.178 176.094 0.079 0.000 1.028 26 V CA 0.063 62.438 62.300 0.125 0.000 1.074 26 V CB -0.432 31.468 31.823 0.128 0.000 0.958 26 V HN 0.689 nan 8.190 nan 0.000 0.481 27 N N 5.050 123.758 118.700 0.012 0.000 2.405 27 N HA 0.249 4.993 4.740 0.007 0.000 0.269 27 N C 1.038 176.494 175.510 -0.090 0.000 1.249 27 N CA -0.454 52.590 53.050 -0.010 0.000 0.974 27 N CB 0.447 38.922 38.487 -0.020 0.000 1.204 27 N HN 0.572 nan 8.380 nan 0.000 0.565 28 R N -0.256 120.133 120.500 -0.185 0.000 2.066 28 R HA -0.087 4.257 4.340 0.007 0.000 0.232 28 R C 1.097 177.232 176.300 -0.275 0.000 1.131 28 R CA 1.528 57.428 56.100 -0.333 0.000 0.955 28 R CB -0.630 29.202 30.300 -0.780 0.000 0.851 28 R HN 0.669 nan 8.270 nan 0.000 0.432 29 E N 1.247 121.303 120.200 -0.239 0.000 2.049 29 E HA -0.215 4.139 4.350 0.007 0.000 0.198 29 E C 2.007 178.501 176.600 -0.176 0.000 1.007 29 E CA 2.075 58.360 56.400 -0.192 0.000 0.809 29 E CB -0.161 29.448 29.700 -0.153 0.000 0.749 29 E HN 0.540 nan 8.360 nan 0.000 0.450 30 E N 0.456 120.554 120.200 -0.170 0.000 2.070 30 E HA -0.253 4.101 4.350 0.007 0.000 0.197 30 E C 2.132 178.612 176.600 -0.200 0.000 1.004 30 E CA 1.144 57.426 56.400 -0.196 0.000 0.805 30 E CB -0.244 29.329 29.700 -0.212 0.000 0.744 30 E HN 0.321 nan 8.360 nan 0.000 0.451 31 A N 0.965 123.679 122.820 -0.177 0.000 1.902 31 A HA -0.290 4.034 4.320 0.007 0.000 0.217 31 A C 2.147 179.629 177.584 -0.171 0.000 1.181 31 A CA 1.841 53.772 52.037 -0.176 0.000 0.623 31 A CB -0.539 18.381 19.000 -0.135 0.000 0.818 31 A HN 0.160 nan 8.150 nan 0.000 0.443 32 Q N 0.824 120.523 119.800 -0.169 0.000 2.084 32 Q HA -0.166 4.178 4.340 0.007 0.000 0.202 32 Q C 2.212 178.130 176.000 -0.137 0.000 0.978 32 Q CA 2.599 58.312 55.803 -0.150 0.000 0.844 32 Q CB -0.537 28.105 28.738 -0.159 0.000 0.898 32 Q HN 0.745 nan 8.270 nan 0.000 0.426 33 S N -1.042 114.569 115.700 -0.148 0.000 2.400 33 S HA -0.126 4.348 4.470 0.007 0.000 0.232 33 S C 1.210 175.729 174.600 -0.135 0.000 1.025 33 S CA 1.151 59.268 58.200 -0.139 0.000 0.993 33 S CB -0.389 62.718 63.200 -0.156 0.000 0.808 33 S HN 0.511 nan 8.310 nan 0.000 0.478 34 V N -2.134 117.689 119.914 -0.152 0.000 2.778 34 V HA 0.518 4.643 4.120 0.007 0.000 0.356 34 V C 1.134 177.137 176.094 -0.151 0.000 1.283 34 V CA -0.626 61.587 62.300 -0.144 0.000 1.247 34 V CB -0.075 31.652 31.823 -0.160 0.000 1.408 34 V HN 0.270 nan 8.190 nan 0.000 0.620 35 K N 1.967 122.288 120.400 -0.132 0.000 2.009 35 K HA -0.189 4.135 4.320 0.007 0.000 0.210 35 K C 2.372 178.903 176.600 -0.115 0.000 1.049 35 K CA 2.442 58.654 56.287 -0.125 0.000 0.929 35 K CB -0.185 32.258 32.500 -0.095 0.000 0.714 35 K HN 0.813 nan 8.250 nan 0.000 0.440 36 S N 0.486 116.131 115.700 -0.091 0.000 2.399 36 S HA -0.150 4.324 4.470 0.007 0.000 0.231 36 S C 1.512 176.060 174.600 -0.088 0.000 1.022 36 S CA 1.672 59.827 58.200 -0.076 0.000 0.983 36 S CB -0.562 62.601 63.200 -0.061 0.000 0.803 36 S HN 0.355 nan 8.310 nan 0.000 0.480 37 N N 1.777 120.413 118.700 -0.107 0.000 2.142 37 N HA 0.160 4.904 4.740 0.007 0.000 0.186 37 N C 1.666 177.073 175.510 -0.171 0.000 1.023 37 N CA 1.487 54.469 53.050 -0.114 0.000 0.852 37 N CB -0.423 37.999 38.487 -0.107 0.000 0.998 37 N HN 0.422 nan 8.380 nan 0.000 0.424 38 I N -0.082 120.333 120.570 -0.258 0.000 2.202 38 I HA -0.195 3.979 4.170 0.007 0.000 0.242 38 I C 1.768 177.754 176.117 -0.219 0.000 1.091 38 I CA 0.809 61.848 61.300 -0.435 0.000 1.368 38 I CB -0.248 37.399 38.000 -0.589 0.000 1.058 38 I HN -0.007 nan 8.210 nan 0.000 0.410 39 V N 1.086 120.929 119.914 -0.119 0.000 2.407 39 V HA -0.206 3.918 4.120 0.007 0.000 0.248 39 V C 2.460 178.551 176.094 -0.006 0.000 1.055 39 V CA 2.082 64.368 62.300 -0.023 0.000 1.049 39 V CB -1.297 30.513 31.823 -0.023 0.000 0.662 39 V HN 0.592 nan 8.190 nan 0.000 0.455 40 G N -1.091 107.687 108.800 -0.036 0.000 2.679 40 G HA2 -0.130 3.834 3.960 0.007 0.000 0.212 40 G HA3 -0.130 3.834 3.960 0.007 0.000 0.212 40 G C 1.264 176.170 174.900 0.009 0.000 1.137 40 G CA 0.203 45.289 45.100 -0.022 0.000 0.787 40 G HN 0.495 nan 8.290 nan 0.000 0.534 41 M N 0.044 119.667 119.600 0.037 0.000 2.419 41 M HA 0.418 4.902 4.480 0.007 0.000 0.252 41 M C 0.117 176.556 176.300 0.232 0.000 1.143 41 M CA 0.194 55.571 55.300 0.129 0.000 0.985 41 M CB 0.406 33.101 32.600 0.159 0.000 1.489 41 M HN 0.074 nan 8.290 nan 0.000 0.484 42 M N -0.580 119.125 119.600 0.177 0.000 2.598 42 M HA 0.514 4.998 4.480 0.007 0.000 0.317 42 M C 0.576 176.925 176.300 0.082 0.000 1.179 42 M CA -0.732 54.683 55.300 0.191 0.000 0.936 42 M CB 1.822 34.572 32.600 0.250 0.000 1.713 42 M HN 0.100 nan 8.290 nan 0.000 0.460 43 G N 0.257 109.098 108.800 0.067 0.000 2.594 43 G HA2 0.045 4.009 3.960 0.007 0.000 0.243 43 G HA3 0.045 4.009 3.960 0.007 0.000 0.243 43 G C 0.352 175.226 174.900 -0.043 0.000 1.229 43 G CA -0.235 44.873 45.100 0.014 0.000 0.843 43 G HN 0.912 nan 8.290 nan 0.000 0.578 44 Q N 0.203 119.896 119.800 -0.178 0.000 2.077 44 Q HA -0.132 4.212 4.340 0.007 0.000 0.206 44 Q C 1.094 176.730 176.000 -0.606 0.000 0.989 44 Q CA 1.711 57.225 55.803 -0.482 0.000 0.853 44 Q CB -0.059 28.260 28.738 -0.698 0.000 0.907 44 Q HN 0.768 nan 8.270 nan 0.000 0.418 45 W N 0.888 122.189 121.300 0.001 0.000 3.067 45 W HA 0.281 4.946 4.660 0.007 0.000 0.417 45 W C 0.104 176.768 176.519 0.242 0.000 1.029 45 W CA -0.933 56.437 57.345 0.042 0.000 1.992 45 W CB 0.407 29.841 29.460 -0.043 0.000 1.122 45 W HN 0.135 nan 8.180 nan 0.000 0.681 46 Q N 1.771 121.760 119.800 0.314 0.000 2.364 46 Q HA 0.337 4.681 4.340 0.007 0.000 0.267 46 Q C -0.411 175.757 176.000 0.281 0.000 0.999 46 Q CA 0.522 56.474 55.803 0.247 0.000 0.886 46 Q CB 0.673 29.506 28.738 0.158 0.000 1.243 46 Q HN 0.233 nan 8.270 nan 0.000 0.415 47 I N 2.621 123.306 120.570 0.192 0.000 2.478 47 I HA 0.288 4.462 4.170 0.007 0.000 0.287 47 I C -0.947 175.229 176.117 0.098 0.000 1.042 47 I CA -0.549 60.831 61.300 0.134 0.000 1.067 47 I CB 2.199 40.237 38.000 0.063 0.000 1.233 47 I HN 0.477 nan 8.210 nan 0.000 0.431 48 S N 3.115 118.897 115.700 0.136 0.000 2.513 48 S HA 0.644 5.118 4.470 0.007 0.000 0.299 48 S C 0.155 174.852 174.600 0.161 0.000 1.087 48 S CA -0.731 57.525 58.200 0.093 0.000 1.012 48 S CB 2.060 65.263 63.200 0.005 0.000 1.044 48 S HN 0.786 nan 8.310 nan 0.000 0.485 49 G N 1.575 110.441 108.800 0.109 0.000 2.442 49 G HA2 0.515 4.479 3.960 0.007 0.000 0.249 49 G HA3 0.515 4.479 3.960 0.007 0.000 0.249 49 G C -0.550 174.479 174.900 0.215 0.000 1.263 49 G CA -0.260 44.925 45.100 0.142 0.000 0.846 49 G HN 0.561 nan 8.290 nan 0.000 0.555 50 L N 0.762 122.120 121.223 0.224 0.000 2.271 50 L HA 0.706 5.050 4.340 0.007 0.000 0.265 50 L C 0.954 177.950 176.870 0.209 0.000 1.013 50 L CA -1.285 53.692 54.840 0.228 0.000 0.820 50 L CB 1.546 43.737 42.059 0.220 0.000 1.352 50 L HN 0.614 nan 8.230 nan 0.000 0.443 51 A N 0.312 123.244 122.820 0.186 0.000 2.425 51 A HA 0.213 4.537 4.320 0.007 0.000 0.242 51 A C 0.347 178.070 177.584 0.233 0.000 1.077 51 A CA -0.102 52.035 52.037 0.167 0.000 0.781 51 A CB -0.205 18.871 19.000 0.127 0.000 1.020 51 A HN 0.921 nan 8.150 nan 0.000 0.494 52 N N -0.124 118.679 118.700 0.170 0.000 2.756 52 N HA -0.198 4.546 4.740 0.007 0.000 0.248 52 N C 0.807 176.382 175.510 0.108 0.000 1.062 52 N CA 1.971 55.120 53.050 0.165 0.000 0.696 52 N CB -1.562 37.065 38.487 0.233 0.000 0.946 52 N HN 2.162 nan 8.380 nan 0.000 0.548 53 G N -2.439 106.375 108.800 0.023 0.000 2.159 53 G HA2 -0.317 3.647 3.960 0.007 0.000 0.256 53 G HA3 -0.317 3.647 3.960 0.007 0.000 0.256 53 G C -0.044 174.702 174.900 -0.256 0.000 0.977 53 G CA 0.530 45.543 45.100 -0.145 0.000 0.652 53 G HN 0.423 nan 8.290 nan 0.000 0.531 54 W N -1.311 120.001 121.300 0.020 0.000 2.497 54 W HA 0.755 5.419 4.660 0.007 0.000 0.359 54 W C 0.157 176.696 176.519 0.033 0.000 1.131 54 W CA -0.859 56.498 57.345 0.021 0.000 1.280 54 W CB 1.755 31.227 29.460 0.020 0.000 1.319 54 W HN 0.204 nan 8.180 nan 0.000 0.626 55 V N 2.973 123.082 119.914 0.324 0.000 3.007 55 V HA 0.571 4.695 4.120 0.007 0.000 0.311 55 V C -1.273 174.944 176.094 0.204 0.000 1.120 55 V CA -1.378 61.047 62.300 0.208 0.000 0.980 55 V CB 2.267 34.155 31.823 0.108 0.000 1.033 55 V HN 0.455 nan 8.190 nan 0.000 0.429 56 I N 4.815 125.499 120.570 0.190 0.000 2.474 56 I HA 0.602 4.776 4.170 0.007 0.000 0.294 56 I C -0.437 175.777 176.117 0.161 0.000 1.005 56 I CA -0.544 60.852 61.300 0.160 0.000 1.113 56 I CB 1.670 39.758 38.000 0.146 0.000 1.289 56 I HN 0.658 nan 8.210 nan 0.000 0.436 57 M N 5.539 125.216 119.600 0.128 0.000 2.598 57 M HA 0.506 4.990 4.480 0.007 0.000 0.317 57 M C 0.532 176.966 176.300 0.223 0.000 1.201 57 M CA -0.703 54.693 55.300 0.159 0.000 0.971 57 M CB 1.450 34.082 32.600 0.054 0.000 1.657 57 M HN 0.633 nan 8.290 nan 0.000 0.470 58 G N 0.858 109.843 108.800 0.307 0.000 2.683 58 G HA2 0.271 4.235 3.960 0.007 0.000 0.260 58 G HA3 0.271 4.235 3.960 0.007 0.000 0.260 58 G C -1.884 173.060 174.900 0.073 0.000 1.238 58 G CA -1.061 44.143 45.100 0.173 0.000 0.934 58 G HN 0.507 nan 8.290 nan 0.000 0.534 59 P HA -0.033 nan 4.420 nan 0.000 0.226 59 P C 1.718 178.878 177.300 -0.234 0.000 1.153 59 P CA 1.290 64.325 63.100 -0.108 0.000 0.777 59 P CB 0.058 31.685 31.700 -0.122 0.000 0.794 60 G N -0.959 107.533 108.800 -0.512 0.000 2.443 60 G HA2 -0.215 3.749 3.960 0.007 0.000 0.219 60 G HA3 -0.215 3.749 3.960 0.007 0.000 0.219 60 G C 0.735 175.317 174.900 -0.530 0.000 1.131 60 G CA 0.308 44.800 45.100 -1.014 0.000 0.775 60 G HN 0.246 nan 8.290 nan 0.000 0.547 61 Y N -0.340 119.928 120.300 -0.053 0.000 2.532 61 Y HA 0.254 4.808 4.550 0.007 0.000 0.283 61 Y C 1.193 177.134 175.900 0.069 0.000 1.181 61 Y CA -0.610 57.582 58.100 0.153 0.000 1.256 61 Y CB -0.121 38.464 38.460 0.208 0.000 1.112 61 Y HN 0.191 nan 8.280 nan 0.000 0.521 62 N N 0.689 119.457 118.700 0.114 0.000 2.741 62 N HA -0.186 4.558 4.740 0.007 0.000 0.250 62 N C 0.904 176.458 175.510 0.074 0.000 1.115 62 N CA 1.003 54.095 53.050 0.070 0.000 0.724 62 N CB -1.188 37.346 38.487 0.080 0.000 1.090 62 N HN 0.646 nan 8.380 nan 0.000 0.558 63 G N -0.011 108.844 108.800 0.092 0.000 2.356 63 G HA2 -0.361 3.603 3.960 0.007 0.000 0.296 63 G HA3 -0.361 3.603 3.960 0.007 0.000 0.296 63 G C -0.172 174.768 174.900 0.068 0.000 1.022 63 G CA 0.737 45.880 45.100 0.073 0.000 0.961 63 G HN 0.800 nan 8.290 nan 0.000 0.510 64 E N -0.611 119.648 120.200 0.098 0.000 2.360 64 E HA 0.382 4.736 4.350 0.007 0.000 0.269 64 E C 0.586 177.231 176.600 0.075 0.000 1.022 64 E CA -0.597 55.850 56.400 0.078 0.000 0.887 64 E CB 0.318 30.072 29.700 0.090 0.000 0.990 64 E HN 0.374 nan 8.360 nan 0.000 0.426 65 I N 5.818 126.428 120.570 0.067 0.000 2.304 65 I HA 0.250 4.424 4.170 0.007 0.000 0.291 65 I C 0.038 176.285 176.117 0.216 0.000 1.018 65 I CA -0.238 61.123 61.300 0.102 0.000 1.260 65 I CB 0.665 38.660 38.000 -0.008 0.000 1.390 65 I HN 0.457 nan 8.210 nan 0.000 0.475 66 K N 6.549 127.146 120.400 0.328 0.000 2.555 66 K HA 0.649 4.973 4.320 0.007 0.000 0.279 66 K C -3.208 173.547 176.600 0.259 0.000 0.986 66 K CA -1.916 54.586 56.287 0.358 0.000 0.880 66 K CB 1.912 34.498 32.500 0.144 0.000 1.474 66 K HN 0.000 nan 8.250 nan 0.000 0.433 67 P HA 0.260 nan 4.420 nan 0.000 0.269 67 P C -0.454 176.747 177.300 -0.166 0.000 1.209 67 P CA 0.356 63.220 63.100 -0.395 0.000 0.776 67 P CB 0.846 32.243 31.700 -0.506 0.000 0.876 68 G N 0.146 108.850 108.800 -0.160 0.000 2.315 68 G HA2 0.485 4.449 3.960 0.007 0.000 0.294 68 G HA3 0.485 4.449 3.960 0.007 0.000 0.294 68 G C -1.466 173.403 174.900 -0.053 0.000 1.300 68 G CA -0.476 44.573 45.100 -0.084 0.000 0.843 68 G HN 0.603 nan 8.290 nan 0.000 0.527 69 T N -2.321 112.214 114.554 -0.032 0.000 2.908 69 T HA 0.972 5.326 4.350 0.007 0.000 0.290 69 T C -0.209 174.493 174.700 0.004 0.000 1.034 69 T CA 0.019 62.111 62.100 -0.013 0.000 1.010 69 T CB 1.989 70.844 68.868 -0.021 0.000 1.068 69 T HN 2.327 nan 8.240 nan 0.000 0.481 70 A N 0.917 123.746 122.820 0.015 0.000 2.547 70 A HA 0.685 5.009 4.320 0.007 0.000 0.297 70 A C 0.811 178.403 177.584 0.014 0.000 1.056 70 A CA -0.267 51.781 52.037 0.018 0.000 0.688 70 A CB 1.227 20.247 19.000 0.032 0.000 1.282 70 A HN 1.280 nan 8.150 nan 0.000 0.400 71 S N 0.958 116.662 115.700 0.006 0.000 2.436 71 S HA -0.030 4.444 4.470 0.007 0.000 0.228 71 S C 0.529 175.129 174.600 -0.001 0.000 1.014 71 S CA 0.845 59.047 58.200 0.003 0.000 0.950 71 S CB -0.744 62.457 63.200 0.001 0.000 0.784 71 S HN 1.004 nan 8.310 nan 0.000 0.504 72 N N 0.313 119.003 118.700 -0.016 0.000 2.466 72 N HA 0.551 5.295 4.740 0.007 0.000 0.294 72 N C -1.234 174.251 175.510 -0.043 0.000 1.129 72 N CA -0.626 52.396 53.050 -0.047 0.000 0.931 72 N CB 1.525 39.946 38.487 -0.111 0.000 1.193 72 N HN -0.064 nan 8.380 nan 0.000 0.500 73 T N 0.264 114.796 114.554 -0.037 0.000 2.881 73 T HA 0.234 4.588 4.350 0.007 0.000 0.290 73 T C -1.155 173.570 174.700 0.041 0.000 1.000 73 T CA -0.445 61.682 62.100 0.044 0.000 0.978 73 T CB 0.434 69.370 68.868 0.114 0.000 0.997 73 T HN 0.454 nan 8.240 nan 0.000 0.443 74 W N 2.036 123.413 121.300 0.128 0.000 2.304 74 W HA 0.485 5.148 4.660 0.006 0.000 0.313 74 W C 0.170 176.808 176.519 0.199 0.000 1.323 74 W CA -0.342 57.083 57.345 0.134 0.000 1.223 74 W CB 0.588 30.106 29.460 0.097 0.000 1.237 74 W HN 0.565 nan 8.180 nan 0.000 0.535 75 c N 3.089 122.047 118.600 0.598 0.000 2.971 75 c HA 0.621 5.195 4.570 0.007 0.000 0.310 75 c C -1.111 173.401 174.090 0.703 0.000 1.285 75 c CA -0.877 55.802 56.329 0.584 0.000 1.593 75 c CB 1.530 44.440 42.510 0.667 0.000 2.076 75 c HN 0.501 nan 8.230 nan 0.000 0.472 76 Y N 0.759 121.354 120.300 0.490 0.000 2.479 76 Y HA 0.453 5.007 4.550 0.007 0.000 0.338 76 Y C -2.704 173.240 175.900 0.074 0.000 1.055 76 Y CA -2.009 56.281 58.100 0.316 0.000 1.023 76 Y CB 1.687 40.245 38.460 0.164 0.000 1.287 76 Y HN 0.478 nan 8.280 nan 0.000 0.447 77 P HA -0.046 nan 4.420 nan 0.000 0.261 77 P C 0.714 177.780 177.300 -0.391 0.000 1.183 77 P CA 0.780 63.378 63.100 -0.836 0.000 0.761 77 P CB 0.801 32.044 31.700 -0.762 0.000 0.785 78 T N 2.297 116.680 114.554 -0.286 0.000 2.849 78 T HA -0.108 4.246 4.350 0.007 0.000 0.270 78 T C 0.590 175.210 174.700 -0.133 0.000 1.066 78 T CA 1.392 63.416 62.100 -0.127 0.000 1.130 78 T CB -0.598 68.215 68.868 -0.092 0.000 0.864 78 T HN 0.339 nan 8.240 nan 0.000 0.481 79 N N 2.341 120.918 118.700 -0.205 0.000 2.716 79 N HA 0.301 5.045 4.740 0.007 0.000 0.253 79 N C -2.922 172.462 175.510 -0.210 0.000 1.170 79 N CA -0.890 52.057 53.050 -0.171 0.000 0.807 79 N CB 1.981 40.379 38.487 -0.148 0.000 1.183 79 N HN 0.402 nan 8.380 nan 0.000 0.524 80 P HA 0.167 nan 4.420 nan 0.000 0.274 80 P C 0.099 177.347 177.300 -0.086 0.000 1.231 80 P CA -0.333 62.649 63.100 -0.197 0.000 0.790 80 P CB 1.478 33.115 31.700 -0.105 0.000 0.951 81 V N 2.125 122.008 119.914 -0.052 0.000 2.479 81 V HA 0.074 4.198 4.120 0.007 0.000 0.281 81 V C 1.362 177.497 176.094 0.068 0.000 1.031 81 V CA 0.416 62.716 62.300 -0.000 0.000 1.038 81 V CB 0.412 32.231 31.823 -0.007 0.000 0.981 81 V HN 0.709 nan 8.190 nan 0.000 0.478 82 T N 3.823 118.434 114.554 0.095 0.000 2.847 82 T HA 0.503 4.857 4.350 0.007 0.000 0.279 82 T C 0.899 175.717 174.700 0.195 0.000 0.984 82 T CA 0.479 62.692 62.100 0.188 0.000 0.988 82 T CB 0.813 69.743 68.868 0.103 0.000 1.040 82 T HN 1.598 nan 8.240 nan 0.000 0.528 83 G N 3.052 112.015 108.800 0.272 0.000 2.334 83 G HA2 -0.188 3.776 3.960 0.007 0.000 0.279 83 G HA3 -0.188 3.776 3.960 0.007 0.000 0.279 83 G C -0.024 175.025 174.900 0.249 0.000 0.918 83 G CA 0.511 45.773 45.100 0.270 0.000 1.314 83 G HN 0.833 nan 8.290 nan 0.000 0.463 84 E N -0.542 119.594 120.200 -0.108 0.000 2.398 84 E HA 0.214 4.568 4.350 0.007 0.000 0.263 84 E C 1.092 177.625 176.600 -0.113 0.000 1.046 84 E CA -0.324 55.981 56.400 -0.158 0.000 0.908 84 E CB 0.991 30.347 29.700 -0.574 0.000 0.963 84 E HN 0.470 nan 8.360 nan 0.000 0.431 85 I N 4.326 124.718 120.570 -0.296 0.000 2.587 85 I HA 0.021 4.195 4.170 0.007 0.000 0.284 85 I C -1.895 174.081 176.117 -0.234 0.000 1.134 85 I CA -1.607 59.440 61.300 -0.422 0.000 1.410 85 I CB -0.112 37.497 38.000 -0.652 0.000 1.392 85 I HN 0.187 nan 8.210 nan 0.000 0.545 86 P HA 0.072 nan 4.420 nan 0.000 0.270 86 P C -0.629 176.608 177.300 -0.104 0.000 1.223 86 P CA -0.148 62.896 63.100 -0.095 0.000 0.785 86 P CB 0.403 32.061 31.700 -0.071 0.000 0.923 87 T N 2.428 116.942 114.554 -0.068 0.000 2.767 87 T HA 0.439 4.793 4.350 0.007 0.000 0.284 87 T C 0.224 174.896 174.700 -0.047 0.000 0.973 87 T CA -0.466 61.597 62.100 -0.061 0.000 0.996 87 T CB 0.164 69.004 68.868 -0.046 0.000 0.927 87 T HN 0.142 nan 8.240 nan 0.000 0.456 88 L N 2.225 123.421 121.223 -0.045 0.000 2.387 88 L HA 0.507 4.851 4.340 0.007 0.000 0.266 88 L C 1.202 178.058 176.870 -0.023 0.000 1.059 88 L CA -1.061 53.759 54.840 -0.034 0.000 0.801 88 L CB 1.075 43.115 42.059 -0.032 0.000 1.223 88 L HN 0.722 nan 8.230 nan 0.000 0.456 89 S N 0.745 116.433 115.700 -0.020 0.000 2.573 89 S HA 0.370 4.844 4.470 0.007 0.000 0.277 89 S C 0.137 174.732 174.600 -0.007 0.000 1.346 89 S CA -0.686 57.504 58.200 -0.016 0.000 1.034 89 S CB 1.008 64.197 63.200 -0.017 0.000 0.879 89 S HN 0.689 nan 8.310 nan 0.000 0.528 90 A N 1.477 124.294 122.820 -0.004 0.000 2.466 90 A HA 0.430 4.754 4.320 0.007 0.000 0.238 90 A C -0.064 177.528 177.584 0.013 0.000 1.074 90 A CA -0.512 51.529 52.037 0.008 0.000 0.774 90 A CB -0.216 18.789 19.000 0.008 0.000 1.015 90 A HN 1.045 nan 8.150 nan 0.000 0.498 91 L N 2.178 123.418 121.223 0.028 0.000 2.259 91 L HA 0.378 4.722 4.340 0.007 0.000 0.288 91 L C -1.073 175.814 176.870 0.029 0.000 1.051 91 L CA -0.263 54.595 54.840 0.030 0.000 0.824 91 L CB 0.659 42.746 42.059 0.047 0.000 1.206 91 L HN 0.543 nan 8.230 nan 0.000 0.429 92 D N 6.411 126.820 120.400 0.015 0.000 2.280 92 D HA 0.356 5.000 4.640 0.007 0.000 0.243 92 D C -0.112 176.191 176.300 0.006 0.000 1.129 92 D CA 0.259 54.266 54.000 0.012 0.000 0.848 92 D CB 1.453 42.254 40.800 0.001 0.000 1.107 92 D HN 0.428 nan 8.370 nan 0.000 0.471 93 I N 4.391 124.966 120.570 0.008 0.000 2.359 93 I HA 0.218 4.392 4.170 0.007 0.000 0.294 93 I C -1.959 174.148 176.117 -0.017 0.000 0.987 93 I CA -2.075 59.219 61.300 -0.009 0.000 1.225 93 I CB 1.847 39.840 38.000 -0.013 0.000 1.366 93 I HN 0.037 nan 8.210 nan 0.000 0.466 94 P HA -0.017 nan 4.420 nan 0.000 0.269 94 P C -0.618 176.647 177.300 -0.059 0.000 1.209 94 P CA -0.178 62.904 63.100 -0.030 0.000 0.776 94 P CB 0.613 32.288 31.700 -0.041 0.000 0.876 95 D N 0.371 120.767 120.400 -0.007 0.000 2.515 95 D HA 0.273 4.917 4.640 0.007 0.000 0.232 95 D C 0.596 176.683 176.300 -0.355 0.000 1.157 95 D CA 1.384 55.388 54.000 0.006 0.000 0.871 95 D CB 0.284 41.258 40.800 0.290 0.000 1.200 95 D HN 0.607 nan 8.370 nan 0.000 0.466 96 G N 1.946 110.453 108.800 -0.488 0.000 2.488 96 G HA2 0.248 4.212 3.960 0.007 0.000 0.301 96 G HA3 0.248 4.212 3.960 0.007 0.000 0.301 96 G C -1.291 173.373 174.900 -0.393 0.000 1.339 96 G CA -0.762 43.814 45.100 -0.873 0.000 0.803 96 G HN 0.412 nan 8.290 nan 0.000 0.482 97 D N -0.066 120.167 120.400 -0.279 0.000 2.368 97 D HA 0.131 4.775 4.640 0.007 0.000 0.240 97 D C 1.388 177.620 176.300 -0.113 0.000 1.169 97 D CA -0.105 53.840 54.000 -0.093 0.000 0.906 97 D CB 1.634 42.409 40.800 -0.041 0.000 1.187 97 D HN 0.624 nan 8.370 nan 0.000 0.435 98 E N 0.379 120.530 120.200 -0.082 0.000 2.118 98 E HA -0.167 4.187 4.350 0.007 0.000 0.195 98 E C 1.592 178.171 176.600 -0.036 0.000 0.992 98 E CA 0.965 57.304 56.400 -0.101 0.000 0.804 98 E CB 0.201 29.868 29.700 -0.056 0.000 0.741 98 E HN 0.280 nan 8.360 nan 0.000 0.458 99 V N 1.837 121.765 119.914 0.023 0.000 2.295 99 V HA -0.241 3.883 4.120 0.007 0.000 0.246 99 V C 1.917 178.067 176.094 0.094 0.000 1.049 99 V CA 2.117 64.493 62.300 0.127 0.000 1.024 99 V CB -0.615 31.289 31.823 0.135 0.000 0.648 99 V HN 0.259 nan 8.190 nan 0.000 0.447 100 D N 0.248 120.633 120.400 -0.025 0.000 2.178 100 D HA -0.120 4.524 4.640 0.007 0.000 0.201 100 D C 2.188 178.454 176.300 -0.057 0.000 0.980 100 D CA 1.176 55.129 54.000 -0.078 0.000 0.842 100 D CB -0.277 40.420 40.800 -0.172 0.000 0.948 100 D HN 0.349 nan 8.370 nan 0.000 0.472 101 V N 1.002 120.856 119.914 -0.100 0.000 2.307 101 V HA -0.255 3.869 4.120 0.007 0.000 0.245 101 V C 2.535 178.544 176.094 -0.140 0.000 1.045 101 V CA 1.586 63.818 62.300 -0.113 0.000 1.024 101 V CB -0.506 31.235 31.823 -0.137 0.000 0.651 101 V HN 0.171 nan 8.190 nan 0.000 0.449 102 Q N -1.064 118.621 119.800 -0.191 0.000 2.030 102 Q HA -0.263 4.081 4.340 0.007 0.000 0.204 102 Q C 2.181 177.902 176.000 -0.465 0.000 0.986 102 Q CA 2.203 57.762 55.803 -0.407 0.000 0.843 102 Q CB -0.370 28.160 28.738 -0.346 0.000 0.904 102 Q HN 0.800 nan 8.270 nan 0.000 0.420 103 W N 2.040 123.048 121.300 -0.487 0.000 2.304 103 W HA -0.276 4.390 4.660 0.009 0.000 0.315 103 W C 1.710 178.080 176.519 -0.248 0.000 1.233 103 W CA 1.836 58.913 57.345 -0.446 0.000 1.261 103 W CB -0.267 29.031 29.460 -0.270 0.000 1.150 103 W HN 0.136 nan 8.180 nan 0.000 0.494 104 R N -0.118 120.428 120.500 0.076 0.000 2.105 104 R HA -0.221 4.123 4.340 0.007 0.000 0.239 104 R C 2.290 178.498 176.300 -0.153 0.000 1.135 104 R CA 1.834 57.940 56.100 0.010 0.000 0.967 104 R CB -0.975 29.325 30.300 -0.001 0.000 0.861 104 R HN 0.223 nan 8.270 nan 0.000 0.442 105 L N 0.750 121.807 121.223 -0.277 0.000 1.988 105 L HA -0.115 4.229 4.340 0.007 0.000 0.207 105 L C 2.181 178.645 176.870 -0.676 0.000 1.071 105 L CA 1.580 56.174 54.840 -0.411 0.000 0.744 105 L CB -0.420 41.369 42.059 -0.450 0.000 0.893 105 L HN 0.080 nan 8.230 nan 0.000 0.433 106 V N -3.221 116.150 119.914 -0.904 0.000 2.970 106 V HA -0.150 3.974 4.120 0.007 0.000 0.260 106 V C 1.604 177.264 176.094 -0.722 0.000 1.100 106 V CA 1.594 63.253 62.300 -1.068 0.000 1.122 106 V CB -1.447 29.706 31.823 -1.116 0.000 0.721 106 V HN 0.627 nan 8.190 nan 0.000 0.483 107 H N -0.380 118.348 119.070 -0.571 0.000 2.549 107 H HA 0.357 4.919 4.556 0.009 0.000 0.279 107 H C 0.411 175.613 175.328 -0.210 0.000 1.018 107 H CA 0.049 55.831 56.048 -0.443 0.000 1.175 107 H CB 0.067 29.395 29.762 -0.723 0.000 1.485 107 H HN 0.381 nan 8.280 nan 0.000 0.543 108 D N 0.295 120.656 120.400 -0.064 0.000 2.336 108 D HA -0.011 4.633 4.640 0.007 0.000 0.249 108 D C 1.139 177.470 176.300 0.051 0.000 1.213 108 D CA 0.191 54.196 54.000 0.008 0.000 0.870 108 D CB 1.233 42.042 40.800 0.015 0.000 1.076 108 D HN 0.145 nan 8.370 nan 0.000 0.483 109 S N 3.097 118.814 115.700 0.028 0.000 2.338 109 S HA -0.149 4.325 4.470 0.007 0.000 0.218 109 S C 1.908 176.526 174.600 0.031 0.000 1.032 109 S CA 1.390 59.604 58.200 0.023 0.000 0.999 109 S CB 0.006 63.213 63.200 0.012 0.000 0.905 109 S HN 0.626 nan 8.310 nan 0.000 0.439 110 A N 1.673 124.509 122.820 0.028 0.000 1.969 110 A HA -0.031 4.293 4.320 0.007 0.000 0.218 110 A C 1.858 179.463 177.584 0.035 0.000 1.169 110 A CA 1.543 53.595 52.037 0.025 0.000 0.635 110 A CB -0.460 18.548 19.000 0.013 0.000 0.810 110 A HN 0.633 nan 8.150 nan 0.000 0.445 111 N N -2.719 116.015 118.700 0.057 0.000 2.388 111 N HA 0.132 4.876 4.740 0.007 0.000 0.176 111 N C 0.931 176.529 175.510 0.147 0.000 1.062 111 N CA 0.793 53.891 53.050 0.080 0.000 0.895 111 N CB 0.149 38.680 38.487 0.074 0.000 1.018 111 N HN 0.545 nan 8.380 nan 0.000 0.456 112 F N 0.670 120.601 119.950 -0.032 0.000 2.423 112 F HA 0.378 4.909 4.527 0.005 0.000 0.269 112 F C 1.860 177.631 175.800 -0.048 0.000 0.880 112 F CA -0.156 57.816 58.000 -0.046 0.000 1.134 112 F CB -0.272 38.666 39.000 -0.104 0.000 1.143 112 F HN -0.273 nan 8.300 nan 0.000 0.802 113 I N 1.241 121.799 120.570 -0.021 0.000 2.099 113 I HA -0.327 3.847 4.170 0.007 0.000 0.239 113 I C 2.174 178.196 176.117 -0.158 0.000 1.066 113 I CA 1.721 62.943 61.300 -0.129 0.000 1.324 113 I CB -0.564 37.419 38.000 -0.030 0.000 1.037 113 I HN 0.153 nan 8.210 nan 0.000 0.401 114 K N 0.188 120.552 120.400 -0.060 0.000 2.025 114 K HA -0.121 4.203 4.320 0.007 0.000 0.207 114 K C -0.280 176.367 176.600 0.078 0.000 1.049 114 K CA 1.440 57.735 56.287 0.013 0.000 0.933 114 K CB -1.255 31.306 32.500 0.103 0.000 0.714 114 K HN 0.261 nan 8.250 nan 0.000 0.438 115 P HA -0.161 nan 4.420 nan 0.000 0.215 115 P C 1.420 178.691 177.300 -0.050 0.000 1.153 115 P CA 1.799 64.910 63.100 0.018 0.000 0.853 115 P CB -0.185 31.500 31.700 -0.025 0.000 0.788 116 T N -4.435 109.989 114.554 -0.217 0.000 2.904 116 T HA -0.013 4.341 4.350 0.007 0.000 0.267 116 T C 1.962 176.546 174.700 -0.194 0.000 1.059 116 T CA 1.255 63.200 62.100 -0.258 0.000 1.137 116 T CB -1.138 67.421 68.868 -0.515 0.000 0.879 116 T HN -0.069 nan 8.240 nan 0.000 0.467 117 S N 0.764 116.341 115.700 -0.205 0.000 2.345 117 S HA 0.004 4.478 4.470 0.007 0.000 0.220 117 S C 1.700 176.147 174.600 -0.256 0.000 1.031 117 S CA 0.972 59.031 58.200 -0.235 0.000 0.996 117 S CB -0.657 62.370 63.200 -0.287 0.000 0.882 117 S HN 0.554 nan 8.310 nan 0.000 0.445 118 Y N 1.455 121.633 120.300 -0.203 0.000 2.207 118 Y HA -0.122 4.433 4.550 0.009 0.000 0.287 118 Y C 2.217 177.909 175.900 -0.347 0.000 1.156 118 Y CA 0.845 58.729 58.100 -0.359 0.000 1.182 118 Y CB -0.568 37.720 38.460 -0.287 0.000 0.979 118 Y HN 0.195 nan 8.280 nan 0.000 0.521 119 L N 0.110 121.364 121.223 0.051 0.000 2.017 119 L HA -0.144 4.200 4.340 0.007 0.000 0.208 119 L C 2.389 179.269 176.870 0.017 0.000 1.073 119 L CA 2.113 57.019 54.840 0.109 0.000 0.745 119 L CB -1.255 40.824 42.059 0.033 0.000 0.894 119 L HN 0.109 nan 8.230 nan 0.000 0.432 120 A N -1.220 121.556 122.820 -0.073 0.000 1.908 120 A HA -0.338 3.986 4.320 0.007 0.000 0.218 120 A C 2.309 179.927 177.584 0.056 0.000 1.181 120 A CA 2.037 54.005 52.037 -0.114 0.000 0.627 120 A CB -1.166 17.694 19.000 -0.233 0.000 0.818 120 A HN 0.785 nan 8.150 nan 0.000 0.445 121 H N -1.911 117.076 119.070 -0.139 0.000 2.326 121 H HA -0.155 4.404 4.556 0.005 0.000 0.301 121 H C 1.712 177.020 175.328 -0.033 0.000 1.081 121 H CA 2.171 58.121 56.048 -0.162 0.000 1.334 121 H CB -0.354 29.189 29.762 -0.364 0.000 1.385 121 H HN 0.501 nan 8.280 nan 0.000 0.504 122 Y N 0.159 120.483 120.300 0.040 0.000 2.352 122 Y HA -0.068 4.486 4.550 0.007 0.000 0.292 122 Y C 2.325 178.247 175.900 0.038 0.000 1.136 122 Y CA 0.732 58.841 58.100 0.015 0.000 1.227 122 Y CB -0.382 38.144 38.460 0.111 0.000 0.991 122 Y HN 0.247 nan 8.280 nan 0.000 0.545 123 L N -1.517 119.755 121.223 0.082 0.000 2.478 123 L HA 0.101 4.445 4.340 0.007 0.000 0.223 123 L C 1.788 178.629 176.870 -0.049 0.000 1.140 123 L CA 1.024 55.790 54.840 -0.123 0.000 0.842 123 L CB -0.407 41.340 42.059 -0.519 0.000 0.953 123 L HN 0.463 nan 8.230 nan 0.000 0.452 124 G N -1.848 106.945 108.800 -0.011 0.000 2.184 124 G HA2 -0.269 3.695 3.960 0.007 0.000 0.206 124 G HA3 -0.269 3.695 3.960 0.007 0.000 0.206 124 G C -0.006 174.779 174.900 -0.192 0.000 0.995 124 G CA -0.642 44.390 45.100 -0.114 0.000 0.651 124 G HN 0.155 nan 8.290 nan 0.000 0.511 125 Y N 1.564 121.777 120.300 -0.144 0.000 2.610 125 Y HA 0.412 4.947 4.550 -0.025 0.000 0.332 125 Y C 1.108 176.852 175.900 -0.260 0.000 1.201 125 Y CA 0.728 58.736 58.100 -0.154 0.000 1.465 125 Y CB 0.768 39.187 38.460 -0.069 0.000 1.283 125 Y HN 0.478 nan 8.280 nan 0.000 0.563 126 A N 3.205 125.818 122.820 -0.345 0.000 2.310 126 A HA 0.483 4.807 4.320 0.007 0.000 0.299 126 A C -0.948 176.483 177.584 -0.255 0.000 1.147 126 A CA -0.675 50.993 52.037 -0.615 0.000 0.818 126 A CB -0.253 17.876 19.000 -1.451 0.000 1.096 126 A HN 1.011 nan 8.150 nan 0.000 0.495 127 W N 0.527 121.758 121.300 -0.115 0.000 5.432 127 W HA -0.132 4.524 4.660 -0.007 0.000 0.413 127 W C -0.282 176.203 176.519 -0.057 0.000 1.618 127 W CA 0.062 57.371 57.345 -0.060 0.000 0.942 127 W CB -1.937 27.500 29.460 -0.038 0.000 2.830 127 W HN 0.454 nan 8.180 nan 0.000 1.362 128 V N 1.813 121.762 119.914 0.057 0.000 2.162 128 V HA 0.735 4.859 4.120 0.007 0.000 0.255 128 V C 1.013 177.070 176.094 -0.061 0.000 1.304 128 V CA 0.376 62.666 62.300 -0.017 0.000 1.198 128 V CB 0.193 31.962 31.823 -0.089 0.000 1.333 128 V HN 0.503 nan 8.190 nan 0.000 0.493 129 G N 1.613 110.421 108.800 0.013 0.000 2.404 129 G HA2 0.521 4.485 3.960 0.007 0.000 0.298 129 G HA3 0.521 4.485 3.960 0.007 0.000 0.298 129 G C -0.376 174.551 174.900 0.045 0.000 1.577 129 G CA -0.118 44.985 45.100 0.004 0.000 0.847 129 G HN 0.706 nan 8.290 nan 0.000 0.598 130 G N -0.453 108.362 108.800 0.026 0.000 2.562 130 G HA2 0.419 4.383 3.960 0.007 0.000 0.275 130 G HA3 0.419 4.383 3.960 0.007 0.000 0.275 130 G C 0.646 175.562 174.900 0.027 0.000 1.196 130 G CA -0.437 44.678 45.100 0.024 0.000 0.908 130 G HN 0.471 nan 8.290 nan 0.000 0.524 131 N N -0.035 118.671 118.700 0.010 0.000 2.459 131 N HA -0.045 4.699 4.740 0.007 0.000 0.181 131 N C 0.445 175.961 175.510 0.010 0.000 1.046 131 N CA 0.642 53.693 53.050 0.000 0.000 0.904 131 N CB 0.327 38.802 38.487 -0.020 0.000 0.964 131 N HN 0.398 nan 8.380 nan 0.000 0.444 132 D N -0.709 119.702 120.400 0.018 0.000 2.491 132 D HA 0.145 4.789 4.640 0.007 0.000 0.228 132 D C -0.392 175.930 176.300 0.037 0.000 1.183 132 D CA 0.186 54.200 54.000 0.024 0.000 0.827 132 D CB 0.282 41.096 40.800 0.024 0.000 0.989 132 D HN -0.108 nan 8.370 nan 0.000 0.494 133 S N 0.287 116.009 115.700 0.036 0.000 2.537 133 S HA 0.135 4.609 4.470 0.007 0.000 0.271 133 S C -0.018 174.580 174.600 -0.004 0.000 1.148 133 S CA -0.637 57.595 58.200 0.053 0.000 0.868 133 S CB 1.382 64.639 63.200 0.095 0.000 1.115 133 S HN 0.086 nan 8.310 nan 0.000 0.461 134 Q N 1.806 121.536 119.800 -0.115 0.000 2.319 134 Q HA 0.200 4.544 4.340 0.007 0.000 0.202 134 Q C -0.820 174.936 176.000 -0.406 0.000 0.896 134 Q CA 0.090 55.736 55.803 -0.262 0.000 0.942 134 Q CB -0.017 28.505 28.738 -0.361 0.000 1.083 134 Q HN 0.627 nan 8.270 nan 0.000 0.510 135 Y N 0.742 121.026 120.300 -0.026 0.000 2.387 135 Y HA 0.338 4.892 4.550 0.006 0.000 0.330 135 Y C 0.281 176.082 175.900 -0.165 0.000 1.133 135 Y CA -1.504 56.552 58.100 -0.074 0.000 1.152 135 Y CB 1.571 40.011 38.460 -0.034 0.000 1.215 135 Y HN -0.075 nan 8.280 nan 0.000 0.466 136 V N 2.706 122.520 119.914 -0.167 0.000 2.655 136 V HA 0.428 4.552 4.120 0.007 0.000 0.300 136 V C 0.890 176.715 176.094 -0.449 0.000 1.044 136 V CA 0.669 62.695 62.300 -0.456 0.000 1.095 136 V CB 0.321 31.569 31.823 -0.960 0.000 0.952 136 V HN 1.156 nan 8.190 nan 0.000 0.485 137 G N 3.633 112.233 108.800 -0.334 0.000 2.148 137 G HA2 -0.212 3.752 3.960 0.007 0.000 0.254 137 G HA3 -0.212 3.752 3.960 0.007 0.000 0.254 137 G C -0.002 174.832 174.900 -0.109 0.000 0.981 137 G CA 0.562 45.517 45.100 -0.241 0.000 0.670 137 G HN 0.964 nan 8.290 nan 0.000 0.528 138 E N -0.277 119.888 120.200 -0.059 0.000 2.235 138 E HA 0.473 4.827 4.350 0.007 0.000 0.265 138 E C 0.221 176.824 176.600 0.006 0.000 0.940 138 E CA -0.459 55.940 56.400 -0.001 0.000 0.819 138 E CB 1.076 30.810 29.700 0.057 0.000 1.206 138 E HN 0.118 nan 8.360 nan 0.000 0.409 139 D N 1.330 121.739 120.400 0.015 0.000 2.689 139 D HA -0.168 4.476 4.640 0.007 0.000 0.237 139 D C -0.852 175.452 176.300 0.007 0.000 1.148 139 D CA 0.593 54.603 54.000 0.017 0.000 0.656 139 D CB -0.397 40.418 40.800 0.025 0.000 1.050 139 D HN 0.223 nan 8.370 nan 0.000 0.426 140 M N 0.723 120.320 119.600 -0.005 0.000 2.277 140 M HA 0.347 4.831 4.480 0.007 0.000 0.350 140 M C 0.147 176.446 176.300 -0.003 0.000 1.180 140 M CA -0.201 55.091 55.300 -0.012 0.000 1.103 140 M CB 1.141 33.720 32.600 -0.035 0.000 1.577 140 M HN -0.039 nan 8.290 nan 0.000 0.459 141 D N 1.820 122.224 120.400 0.006 0.000 2.233 141 D HA 0.415 5.059 4.640 0.007 0.000 0.240 141 D C -0.733 175.573 176.300 0.010 0.000 1.074 141 D CA -0.175 53.837 54.000 0.019 0.000 0.838 141 D CB 1.524 42.345 40.800 0.034 0.000 1.124 141 D HN 0.185 nan 8.370 nan 0.000 0.475 142 V N 2.964 122.872 119.914 -0.009 0.000 2.333 142 V HA 0.460 4.584 4.120 0.007 0.000 0.274 142 V C 0.334 176.492 176.094 0.106 0.000 1.028 142 V CA -0.420 61.847 62.300 -0.055 0.000 0.851 142 V CB 1.131 32.698 31.823 -0.426 0.000 1.000 142 V HN 0.706 nan 8.190 nan 0.000 0.456 143 T N 2.273 116.936 114.554 0.182 0.000 2.876 143 T HA 0.618 4.972 4.350 0.007 0.000 0.289 143 T C -0.477 174.347 174.700 0.206 0.000 1.014 143 T CA -0.927 61.301 62.100 0.213 0.000 0.986 143 T CB 1.745 70.682 68.868 0.115 0.000 1.021 143 T HN 0.544 nan 8.240 nan 0.000 0.458 144 R N 1.213 121.743 120.500 0.050 0.000 2.389 144 R HA 0.391 4.735 4.340 0.007 0.000 0.295 144 R C -1.089 175.052 176.300 -0.265 0.000 1.075 144 R CA -0.154 55.665 56.100 -0.469 0.000 1.005 144 R CB 0.271 30.192 30.300 -0.631 0.000 0.987 144 R HN 0.794 nan 8.270 nan 0.000 0.452 145 D N 3.619 123.837 120.400 -0.303 0.000 2.389 145 D HA 0.334 4.978 4.640 0.007 0.000 0.256 145 D C 0.405 176.614 176.300 -0.152 0.000 1.239 145 D CA 0.832 54.743 54.000 -0.148 0.000 0.925 145 D CB 1.022 41.788 40.800 -0.058 0.000 1.145 145 D HN 0.752 nan 8.370 nan 0.000 0.542 146 G N 3.714 112.433 108.800 -0.134 0.000 2.591 146 G HA2 -0.352 3.612 3.960 0.007 0.000 0.298 146 G HA3 -0.352 3.612 3.960 0.007 0.000 0.298 146 G C 0.743 175.559 174.900 -0.141 0.000 1.195 146 G CA 0.349 45.389 45.100 -0.099 0.000 0.989 146 G HN 0.514 nan 8.290 nan 0.000 0.551 147 D N 2.341 122.697 120.400 -0.073 0.000 2.349 147 D HA 0.346 4.990 4.640 0.007 0.000 0.224 147 D C 1.247 177.539 176.300 -0.013 0.000 1.029 147 D CA 1.408 55.391 54.000 -0.029 0.000 0.879 147 D CB 0.062 40.893 40.800 0.052 0.000 0.906 147 D HN 0.694 nan 8.370 nan 0.000 0.528 148 G N -0.883 107.855 108.800 -0.104 0.000 3.251 148 G HA2 0.524 4.488 3.960 0.007 0.000 0.248 148 G HA3 0.524 4.488 3.960 0.007 0.000 0.248 148 G C -1.523 173.177 174.900 -0.333 0.000 1.320 148 G CA -0.740 44.362 45.100 0.004 0.000 0.982 148 G HN 0.033 nan 8.290 nan 0.000 0.575 149 W N -1.365 120.019 121.300 0.140 0.000 3.032 149 W HA 0.601 5.263 4.660 0.004 0.000 0.335 149 W C -0.929 175.623 176.519 0.054 0.000 1.154 149 W CA -0.676 56.714 57.345 0.075 0.000 1.204 149 W CB 2.429 31.910 29.460 0.035 0.000 1.416 149 W HN 0.263 nan 8.180 nan 0.000 0.521 150 V N 4.186 124.255 119.914 0.257 0.000 2.444 150 V HA 0.426 4.550 4.120 0.007 0.000 0.294 150 V C -0.552 175.615 176.094 0.122 0.000 1.022 150 V CA -0.842 61.550 62.300 0.154 0.000 0.850 150 V CB 1.069 32.948 31.823 0.093 0.000 0.992 150 V HN 0.302 nan 8.190 nan 0.000 0.426 151 I N 5.371 125.997 120.570 0.094 0.000 2.359 151 I HA 0.708 4.882 4.170 0.007 0.000 0.294 151 I C 0.060 176.188 176.117 0.019 0.000 0.987 151 I CA -0.096 61.227 61.300 0.038 0.000 1.225 151 I CB 1.306 39.319 38.000 0.022 0.000 1.366 151 I HN 0.594 nan 8.210 nan 0.000 0.466 152 R N 3.768 124.276 120.500 0.012 0.000 2.633 152 R HA 0.448 4.792 4.340 0.007 0.000 0.256 152 R C -0.582 175.727 176.300 0.015 0.000 1.131 152 R CA -0.670 55.440 56.100 0.017 0.000 0.994 152 R CB 1.286 31.606 30.300 0.033 0.000 1.261 152 R HN 0.841 nan 8.270 nan 0.000 0.446 153 G N 3.453 112.262 108.800 0.016 0.000 2.224 153 G HA2 -0.142 3.822 3.960 0.007 0.000 0.239 153 G HA3 -0.142 3.822 3.960 0.007 0.000 0.239 153 G C 0.019 174.929 174.900 0.017 0.000 1.240 153 G CA -0.185 44.926 45.100 0.017 0.000 0.896 153 G HN 0.696 nan 8.290 nan 0.000 0.496 154 N N 1.371 120.080 118.700 0.014 0.000 2.412 154 N HA -0.078 4.666 4.740 0.007 0.000 0.254 154 N C 0.351 175.862 175.510 0.002 0.000 1.232 154 N CA 0.073 53.130 53.050 0.013 0.000 0.880 154 N CB 0.494 38.990 38.487 0.015 0.000 1.076 154 N HN 0.471 nan 8.380 nan 0.000 0.458 155 N N 1.754 120.452 118.700 -0.003 0.000 2.200 155 N HA 0.088 4.832 4.740 0.007 0.000 0.224 155 N C -1.238 174.258 175.510 -0.023 0.000 1.179 155 N CA -0.319 52.718 53.050 -0.021 0.000 0.877 155 N CB 0.195 38.669 38.487 -0.021 0.000 1.072 155 N HN 0.501 nan 8.380 nan 0.000 0.519 156 D N 0.694 121.087 120.400 -0.012 0.000 2.458 156 D HA 0.370 5.014 4.640 0.007 0.000 0.243 156 D C 1.326 177.615 176.300 -0.018 0.000 1.146 156 D CA 1.051 55.045 54.000 -0.010 0.000 0.877 156 D CB 0.557 41.356 40.800 -0.000 0.000 1.176 156 D HN 0.398 nan 8.370 nan 0.000 0.461 157 G N 1.366 110.154 108.800 -0.021 0.000 2.615 157 G HA2 0.094 4.058 3.960 0.007 0.000 0.218 157 G HA3 0.094 4.058 3.960 0.007 0.000 0.218 157 G C 0.318 175.195 174.900 -0.038 0.000 1.339 157 G CA -0.431 44.655 45.100 -0.024 0.000 0.884 157 G HN 0.753 nan 8.290 nan 0.000 0.559 158 G N -1.378 107.399 108.800 -0.039 0.000 2.547 158 G HA2 0.766 4.730 3.960 0.007 0.000 0.291 158 G HA3 0.766 4.730 3.960 0.007 0.000 0.291 158 G C 0.302 175.161 174.900 -0.069 0.000 1.211 158 G CA 0.712 45.780 45.100 -0.053 0.000 0.950 158 G HN 2.318 nan 8.290 nan 0.000 0.504 159 c N -1.070 117.473 118.600 -0.094 0.000 3.170 159 c HA 0.682 5.256 4.570 0.007 0.000 0.319 159 c C -1.411 172.609 174.090 -0.117 0.000 1.260 159 c CA -1.379 54.876 56.329 -0.124 0.000 1.374 159 c CB 1.720 44.099 42.510 -0.219 0.000 1.739 159 c HN 0.593 nan 8.230 nan 0.000 0.479 160 D N 0.888 121.239 120.400 -0.081 0.000 2.256 160 D HA 0.686 5.330 4.640 0.007 0.000 0.240 160 D C 0.279 176.594 176.300 0.025 0.000 1.062 160 D CA 0.915 54.905 54.000 -0.016 0.000 0.832 160 D CB 1.701 42.519 40.800 0.030 0.000 1.135 160 D HN 1.547 nan 8.370 nan 0.000 0.484 161 G N 1.096 109.946 108.800 0.083 0.000 2.326 161 G HA2 -0.015 3.949 3.960 0.007 0.000 0.478 161 G HA3 -0.015 3.949 3.960 0.007 0.000 0.478 161 G C -1.477 173.598 174.900 0.290 0.000 1.551 161 G CA -1.181 44.109 45.100 0.316 0.000 0.946 161 G HN 0.266 nan 8.290 nan 0.000 0.671 162 Y N 2.604 123.104 120.300 0.334 0.000 2.650 162 Y HA 0.377 4.935 4.550 0.013 0.000 0.331 162 Y C 1.820 177.936 175.900 0.359 0.000 1.165 162 Y CA 0.957 59.204 58.100 0.245 0.000 1.473 162 Y CB 0.218 38.799 38.460 0.201 0.000 1.224 162 Y HN 0.840 nan 8.280 nan 0.000 0.533 163 R N 2.135 122.425 120.500 -0.349 0.000 3.627 163 R HA -0.271 4.073 4.340 0.007 0.000 0.281 163 R C 1.305 177.420 176.300 -0.308 0.000 1.140 163 R CA 0.837 56.744 56.100 -0.322 0.000 0.761 163 R CB -2.415 27.572 30.300 -0.522 0.000 1.181 163 R HN 0.879 nan 8.270 nan 0.000 0.472 164 c N -3.544 114.623 118.600 -0.722 0.000 2.449 164 c HA 0.083 4.657 4.570 0.007 0.000 0.283 164 c C 2.347 175.955 174.090 -0.804 0.000 1.453 164 c CA 0.348 55.708 56.329 -1.616 0.000 1.779 164 c CB -0.912 40.740 42.510 -1.430 0.000 1.779 164 c HN 0.611 nan 8.230 nan 0.000 0.546 165 G N 0.000 108.549 108.800 -0.419 0.000 2.511 165 G HA2 0.030 3.994 3.960 0.007 0.000 0.217 165 G HA3 0.030 3.994 3.960 0.007 0.000 0.217 165 G C 0.313 175.140 174.900 -0.122 0.000 1.133 165 G CA 0.388 45.354 45.100 -0.223 0.000 0.792 165 G HN 0.584 nan 8.290 nan 0.000 0.539 166 D N 1.798 122.157 120.400 -0.067 0.000 2.563 166 D HA 0.190 4.834 4.640 0.007 0.000 0.222 166 D C 0.133 176.545 176.300 0.186 0.000 1.145 166 D CA 0.098 54.169 54.000 0.119 0.000 1.001 166 D CB 0.661 41.627 40.800 0.277 0.000 1.049 166 D HN 0.043 nan 8.370 nan 0.000 0.515 167 K N 0.889 121.350 120.400 0.102 0.000 2.298 167 K HA 0.158 4.482 4.320 0.007 0.000 0.280 167 K C 0.565 177.253 176.600 0.146 0.000 1.032 167 K CA -0.222 56.147 56.287 0.136 0.000 0.958 167 K CB 0.878 33.422 32.500 0.073 0.000 0.978 167 K HN 0.086 nan 8.250 nan 0.000 0.472 168 T N 1.794 116.439 114.554 0.152 0.000 2.916 168 T HA 0.234 4.588 4.350 0.007 0.000 0.303 168 T C -0.025 174.717 174.700 0.070 0.000 1.025 168 T CA -0.099 62.080 62.100 0.132 0.000 1.142 168 T CB 0.528 69.475 68.868 0.132 0.000 0.947 168 T HN 0.583 nan 8.240 nan 0.000 0.544 169 A N 3.910 126.769 122.820 0.064 0.000 2.337 169 A HA 0.753 5.077 4.320 0.007 0.000 0.329 169 A C -0.436 177.148 177.584 -0.001 0.000 1.146 169 A CA -0.723 51.335 52.037 0.035 0.000 0.800 169 A CB 0.626 19.659 19.000 0.055 0.000 1.220 169 A HN 0.844 nan 8.150 nan 0.000 0.472 170 I N 1.953 122.520 120.570 -0.004 0.000 2.355 170 I HA 0.332 4.506 4.170 0.007 0.000 0.288 170 I C 0.061 176.217 176.117 0.065 0.000 0.999 170 I CA -0.222 61.074 61.300 -0.006 0.000 1.163 170 I CB 1.595 39.561 38.000 -0.056 0.000 1.316 170 I HN 0.645 nan 8.210 nan 0.000 0.454 171 K N 6.372 126.821 120.400 0.083 0.000 2.323 171 K HA 0.600 4.924 4.320 0.007 0.000 0.259 171 K C -1.301 175.390 176.600 0.151 0.000 0.947 171 K CA -0.583 55.776 56.287 0.120 0.000 0.819 171 K CB 1.712 34.263 32.500 0.085 0.000 1.109 171 K HN 0.357 nan 8.250 nan 0.000 0.429 172 V N 3.682 123.725 119.914 0.215 0.000 2.383 172 V HA 0.378 4.502 4.120 0.007 0.000 0.275 172 V C -0.043 176.132 176.094 0.135 0.000 1.036 172 V CA -0.448 61.960 62.300 0.180 0.000 0.889 172 V CB 0.744 32.705 31.823 0.230 0.000 0.985 172 V HN 0.958 nan 8.190 nan 0.000 0.459 173 S N 2.716 118.398 115.700 -0.031 0.000 2.720 173 S HA 0.611 5.085 4.470 0.007 0.000 0.287 173 S C -0.107 174.405 174.600 -0.146 0.000 1.168 173 S CA -0.505 57.689 58.200 -0.010 0.000 0.832 173 S CB 1.253 64.475 63.200 0.037 0.000 1.166 173 S HN 1.053 nan 8.310 nan 0.000 0.493 174 N N -0.380 118.322 118.700 0.004 0.000 2.696 174 N HA -0.162 4.582 4.740 0.007 0.000 0.256 174 N C -1.272 174.202 175.510 -0.060 0.000 1.031 174 N CA 0.359 53.408 53.050 0.000 0.000 0.730 174 N CB -1.851 36.618 38.487 -0.030 0.000 0.894 174 N HN 0.539 nan 8.380 nan 0.000 0.544 175 F N 0.378 120.348 119.950 0.034 0.000 2.471 175 F HA 0.492 5.024 4.527 0.009 0.000 0.353 175 F C 1.334 176.925 175.800 -0.348 0.000 1.113 175 F CA 0.779 58.717 58.000 -0.103 0.000 1.262 175 F CB 0.986 39.969 39.000 -0.029 0.000 1.146 175 F HN 0.310 nan 8.300 nan 0.000 0.578 176 A N 2.870 125.446 122.820 -0.407 0.000 2.539 176 A HA 0.801 5.125 4.320 0.007 0.000 0.296 176 A C -2.144 175.059 177.584 -0.635 0.000 1.073 176 A CA -0.642 51.113 52.037 -0.469 0.000 0.700 176 A CB 1.044 19.965 19.000 -0.132 0.000 1.296 176 A HN 0.613 nan 8.150 nan 0.000 0.405 177 Y N 0.565 120.948 120.300 0.139 0.000 2.333 177 Y HA 0.455 5.010 4.550 0.008 0.000 0.324 177 Y C -0.031 175.915 175.900 0.077 0.000 1.033 177 Y CA -0.864 57.302 58.100 0.111 0.000 1.224 177 Y CB 1.767 40.291 38.460 0.106 0.000 1.120 177 Y HN 0.703 nan 8.280 nan 0.000 0.457 178 N N 3.509 122.302 118.700 0.156 0.000 2.485 178 N HA 0.281 5.025 4.740 0.007 0.000 0.243 178 N C -1.112 174.432 175.510 0.056 0.000 0.987 178 N CA -0.492 52.618 53.050 0.100 0.000 0.940 178 N CB 0.738 39.264 38.487 0.066 0.000 1.122 178 N HN 0.756 nan 8.380 nan 0.000 0.509 179 L N 2.650 123.881 121.223 0.013 0.000 2.513 179 L HA 0.119 4.463 4.340 0.007 0.000 0.272 179 L C -0.202 176.607 176.870 -0.101 0.000 1.187 179 L CA 0.154 54.927 54.840 -0.111 0.000 0.895 179 L CB 0.340 42.210 42.059 -0.315 0.000 1.147 179 L HN 0.576 nan 8.230 nan 0.000 0.483 180 D N 7.372 127.716 120.400 -0.092 0.000 2.456 180 D HA 0.245 4.889 4.640 0.007 0.000 0.219 180 D C -1.577 174.632 176.300 -0.152 0.000 1.126 180 D CA -2.370 51.574 54.000 -0.094 0.000 0.890 180 D CB 1.185 41.967 40.800 -0.031 0.000 1.025 180 D HN 0.289 nan 8.370 nan 0.000 0.511 181 P HA -0.165 nan 4.420 nan 0.000 0.217 181 P C 0.374 177.539 177.300 -0.225 0.000 1.151 181 P CA 1.008 63.657 63.100 -0.753 0.000 0.849 181 P CB 0.403 31.190 31.700 -1.523 0.000 0.787 182 D N -0.527 119.772 120.400 -0.168 0.000 2.378 182 D HA -0.052 4.592 4.640 0.007 0.000 0.227 182 D C 1.771 178.058 176.300 -0.023 0.000 1.012 182 D CA 0.854 54.806 54.000 -0.080 0.000 0.905 182 D CB -0.404 40.349 40.800 -0.079 0.000 0.895 182 D HN 0.320 nan 8.370 nan 0.000 0.532 183 S N -0.159 115.548 115.700 0.012 0.000 2.593 183 S HA -0.029 4.445 4.470 0.007 0.000 0.217 183 S C 0.678 175.241 174.600 -0.063 0.000 0.966 183 S CA -0.705 57.492 58.200 -0.006 0.000 0.914 183 S CB -0.671 62.540 63.200 0.019 0.000 0.776 183 S HN 0.119 nan 8.310 nan 0.000 0.523 184 F N 3.762 123.545 119.950 -0.279 0.000 2.579 184 F HA 0.191 4.722 4.527 0.006 0.000 0.397 184 F C 0.223 175.801 175.800 -0.370 0.000 1.027 184 F CA 0.164 57.785 58.000 -0.632 0.000 1.217 184 F CB 0.114 38.730 39.000 -0.639 0.000 0.986 184 F HN 0.103 nan 8.300 nan 0.000 0.551 185 K N 4.981 124.796 120.400 -0.976 0.000 2.477 185 K HA 0.398 4.722 4.320 0.007 0.000 0.255 185 K C -1.525 174.512 176.600 -0.939 0.000 0.952 185 K CA -1.053 54.702 56.287 -0.886 0.000 0.826 185 K CB 2.310 34.541 32.500 -0.449 0.000 1.331 185 K HN 0.800 nan 8.250 nan 0.000 0.437 186 H N -1.807 116.784 119.070 -0.798 0.000 2.768 186 H HA 0.594 5.154 4.556 0.007 0.000 0.371 186 H C -0.024 175.175 175.328 -0.215 0.000 1.151 186 H CA -1.028 54.743 56.048 -0.462 0.000 1.165 186 H CB 1.515 30.920 29.762 -0.595 0.000 1.722 186 H HN 0.653 nan 8.280 nan 0.000 0.543 187 G N 0.538 109.355 108.800 0.029 0.000 2.516 187 G HA2 0.154 4.118 3.960 0.007 0.000 0.276 187 G HA3 0.154 4.118 3.960 0.007 0.000 0.276 187 G C -0.616 174.337 174.900 0.088 0.000 1.390 187 G CA -0.363 44.745 45.100 0.013 0.000 1.050 187 G HN 0.957 nan 8.290 nan 0.000 0.519 188 D N -0.556 119.897 120.400 0.088 0.000 2.424 188 D HA 0.016 4.660 4.640 0.007 0.000 0.244 188 D C 0.410 176.845 176.300 0.224 0.000 1.134 188 D CA -0.407 53.663 54.000 0.117 0.000 0.881 188 D CB 1.179 42.023 40.800 0.074 0.000 1.191 188 D HN 0.037 nan 8.370 nan 0.000 0.445 189 V N 3.985 124.043 119.914 0.239 0.000 2.416 189 V HA -0.092 4.032 4.120 0.007 0.000 0.267 189 V C 1.813 178.046 176.094 0.230 0.000 1.007 189 V CA 0.332 62.807 62.300 0.293 0.000 1.102 189 V CB -0.433 31.531 31.823 0.236 0.000 1.035 189 V HN 0.698 nan 8.190 nan 0.000 0.473 190 T N 4.136 118.839 114.554 0.250 0.000 2.555 190 T HA -0.183 4.171 4.350 0.007 0.000 0.264 190 T C 0.842 175.622 174.700 0.134 0.000 1.083 190 T CA 1.562 63.763 62.100 0.168 0.000 1.179 190 T CB -0.032 68.929 68.868 0.154 0.000 0.863 190 T HN 0.624 nan 8.240 nan 0.000 0.412 191 Q N -0.102 119.783 119.800 0.141 0.000 2.342 191 Q HA 0.699 5.043 4.340 0.007 0.000 0.267 191 Q C -1.109 174.975 176.000 0.141 0.000 1.038 191 Q CA -0.275 55.596 55.803 0.113 0.000 0.832 191 Q CB 2.258 31.044 28.738 0.079 0.000 1.323 191 Q HN 0.254 nan 8.270 nan 0.000 0.448 192 S N 1.892 117.665 115.700 0.120 0.000 2.548 192 S HA 0.710 5.184 4.470 0.007 0.000 0.278 192 S C -2.378 172.284 174.600 0.103 0.000 1.150 192 S CA -0.563 57.714 58.200 0.128 0.000 0.907 192 S CB 0.725 64.009 63.200 0.139 0.000 1.108 192 S HN 0.731 nan 8.310 nan 0.000 0.459 193 D N 1.488 121.952 120.400 0.106 0.000 2.884 193 D HA 0.194 4.838 4.640 0.007 0.000 0.255 193 D C -1.134 175.232 176.300 0.111 0.000 1.142 193 D CA -0.580 53.477 54.000 0.095 0.000 0.726 193 D CB 0.588 41.438 40.800 0.082 0.000 1.436 193 D HN 0.495 nan 8.370 nan 0.000 0.441 194 R N 1.099 121.658 120.500 0.099 0.000 2.363 194 R HA 0.310 4.654 4.340 0.007 0.000 0.297 194 R C -0.757 175.619 176.300 0.127 0.000 1.208 194 R CA -0.506 55.657 56.100 0.104 0.000 1.121 194 R CB 0.710 31.030 30.300 0.034 0.000 1.124 194 R HN 0.570 nan 8.270 nan 0.000 0.561 195 Q N 3.343 123.229 119.800 0.144 0.000 2.241 195 Q HA 0.251 4.595 4.340 0.007 0.000 0.254 195 Q C -0.784 175.324 176.000 0.180 0.000 0.917 195 Q CA -0.968 54.920 55.803 0.142 0.000 0.919 195 Q CB 2.070 30.857 28.738 0.083 0.000 1.237 195 Q HN 0.382 nan 8.270 nan 0.000 0.434 196 L N 4.584 125.893 121.223 0.143 0.000 2.433 196 L HA 0.053 4.397 4.340 0.007 0.000 0.275 196 L C 0.353 177.165 176.870 -0.097 0.000 1.128 196 L CA 0.287 55.093 54.840 -0.057 0.000 0.875 196 L CB 1.227 43.248 42.059 -0.064 0.000 1.171 196 L HN 0.798 nan 8.230 nan 0.000 0.463 197 V N 1.681 121.501 119.914 -0.157 0.000 3.263 197 V HA 0.382 4.506 4.120 0.007 0.000 0.248 197 V C 0.594 176.598 176.094 -0.151 0.000 1.145 197 V CA 0.435 62.676 62.300 -0.099 0.000 1.107 197 V CB -0.609 31.198 31.823 -0.027 0.000 0.797 197 V HN 0.811 nan 8.190 nan 0.000 0.467 198 K N -0.164 120.083 120.400 -0.255 0.000 2.578 198 K HA 0.505 4.829 4.320 0.007 0.000 0.269 198 K C -1.280 175.128 176.600 -0.321 0.000 0.941 198 K CA 0.081 56.214 56.287 -0.257 0.000 0.847 198 K CB 2.321 34.656 32.500 -0.275 0.000 1.397 198 K HN 0.163 nan 8.250 nan 0.000 0.422 199 T N 1.954 116.360 114.554 -0.246 0.000 2.812 199 T HA 0.451 4.805 4.350 0.007 0.000 0.282 199 T C -1.153 173.424 174.700 -0.205 0.000 0.990 199 T CA -0.553 61.400 62.100 -0.246 0.000 0.960 199 T CB 0.981 69.728 68.868 -0.202 0.000 0.948 199 T HN 0.245 nan 8.240 nan 0.000 0.438 200 V N 6.359 126.140 119.914 -0.221 0.000 2.406 200 V HA 0.588 4.712 4.120 0.007 0.000 0.272 200 V C -0.100 175.903 176.094 -0.153 0.000 1.043 200 V CA -0.314 61.880 62.300 -0.177 0.000 0.915 200 V CB 0.960 32.669 31.823 -0.190 0.000 0.988 200 V HN 0.819 nan 8.190 nan 0.000 0.466 201 V N 3.560 123.396 119.914 -0.130 0.000 2.971 201 V HA 1.057 5.181 4.120 0.007 0.000 0.309 201 V C 0.389 176.403 176.094 -0.132 0.000 1.130 201 V CA 0.215 62.425 62.300 -0.150 0.000 0.964 201 V CB 1.528 33.261 31.823 -0.150 0.000 1.029 201 V HN 1.055 nan 8.190 nan 0.000 0.427 202 G N 1.086 109.754 108.800 -0.220 0.000 2.498 202 G HA2 0.453 4.417 3.960 0.007 0.000 0.181 202 G HA3 0.453 4.417 3.960 0.007 0.000 0.181 202 G C -2.638 172.015 174.900 -0.412 0.000 1.169 202 G CA -0.383 44.622 45.100 -0.158 0.000 0.992 202 G HN 0.617 nan 8.290 nan 0.000 0.490 203 W N -0.010 121.279 121.300 -0.018 0.000 3.107 203 W HA 0.764 5.428 4.660 0.007 0.000 0.331 203 W C -0.093 176.418 176.519 -0.014 0.000 1.204 203 W CA -0.277 57.059 57.345 -0.015 0.000 1.184 203 W CB 2.315 31.766 29.460 -0.015 0.000 1.421 203 W HN 0.889 nan 8.180 nan 0.000 0.544 204 A N 1.684 124.638 122.820 0.222 0.000 2.318 204 A HA 0.871 5.195 4.320 0.007 0.000 0.324 204 A C -1.475 176.189 177.584 0.133 0.000 1.170 204 A CA -0.700 51.415 52.037 0.131 0.000 0.810 204 A CB 1.020 20.064 19.000 0.074 0.000 1.198 204 A HN 0.462 nan 8.150 nan 0.000 0.484 205 V N 2.657 122.614 119.914 0.073 0.000 2.540 205 V HA 0.354 4.478 4.120 0.007 0.000 0.302 205 V C -0.405 175.682 176.094 -0.011 0.000 1.035 205 V CA -0.823 61.498 62.300 0.035 0.000 0.873 205 V CB 1.927 33.755 31.823 0.008 0.000 0.992 205 V HN 0.910 nan 8.190 nan 0.000 0.428 206 N N 3.020 121.708 118.700 -0.019 0.000 2.527 206 N HA 0.245 4.989 4.740 0.007 0.000 0.236 206 N C 0.394 175.878 175.510 -0.044 0.000 0.999 206 N CA -0.226 52.794 53.050 -0.049 0.000 0.935 206 N CB 1.127 39.587 38.487 -0.046 0.000 1.132 206 N HN 0.572 nan 8.380 nan 0.000 0.511 207 D N 0.349 120.719 120.400 -0.051 0.000 2.289 207 D HA -0.064 4.580 4.640 0.007 0.000 0.207 207 D C 0.493 176.771 176.300 -0.038 0.000 0.966 207 D CA 0.466 54.441 54.000 -0.042 0.000 0.868 207 D CB 0.172 40.948 40.800 -0.040 0.000 0.943 207 D HN 0.646 nan 8.370 nan 0.000 0.514 208 S N 0.488 116.162 115.700 -0.043 0.000 2.606 208 S HA 0.033 4.507 4.470 0.007 0.000 0.257 208 S C 0.336 174.922 174.600 -0.024 0.000 1.327 208 S CA -0.435 57.745 58.200 -0.033 0.000 0.984 208 S CB 0.802 63.979 63.200 -0.038 0.000 0.941 208 S HN -0.113 nan 8.310 nan 0.000 0.576 209 D N -0.148 120.242 120.400 -0.017 0.000 2.358 209 D HA 0.204 4.848 4.640 0.007 0.000 0.224 209 D C -0.078 176.218 176.300 -0.008 0.000 1.123 209 D CA 0.021 54.014 54.000 -0.012 0.000 0.833 209 D CB 0.120 40.914 40.800 -0.009 0.000 0.946 209 D HN 0.702 nan 8.370 nan 0.000 0.505 210 T N -2.479 112.069 114.554 -0.009 0.000 2.879 210 T HA 0.445 4.799 4.350 0.007 0.000 0.290 210 T C -3.071 171.627 174.700 -0.004 0.000 0.993 210 T CA -2.704 59.394 62.100 -0.003 0.000 0.975 210 T CB 2.095 70.964 68.868 0.002 0.000 0.981 210 T HN -0.347 nan 8.240 nan 0.000 0.439 211 P HA 0.133 nan 4.420 nan 0.000 0.257 211 P C -0.483 176.824 177.300 0.011 0.000 1.189 211 P CA 0.171 63.275 63.100 0.007 0.000 0.780 211 P CB 0.235 31.944 31.700 0.014 0.000 0.772 212 Q N 2.793 122.592 119.800 -0.002 0.000 2.243 212 Q HA 0.622 4.966 4.340 0.007 0.000 0.252 212 Q C -0.108 175.915 176.000 0.038 0.000 0.909 212 Q CA 0.060 55.859 55.803 -0.006 0.000 0.922 212 Q CB 1.000 29.680 28.738 -0.097 0.000 1.215 212 Q HN 0.364 nan 8.270 nan 0.000 0.427 213 S N 1.506 117.270 115.700 0.107 0.000 2.843 213 S HA 0.696 5.171 4.470 0.007 0.000 0.301 213 S C -0.671 174.081 174.600 0.253 0.000 1.206 213 S CA -0.076 58.209 58.200 0.141 0.000 0.875 213 S CB 0.671 63.924 63.200 0.088 0.000 1.248 213 S HN 1.330 nan 8.310 nan 0.000 0.555 214 G N 0.637 109.534 108.800 0.163 0.000 2.366 214 G HA2 -0.213 3.751 3.960 0.007 0.000 0.299 214 G HA3 -0.213 3.751 3.960 0.007 0.000 0.299 214 G C -0.752 174.188 174.900 0.067 0.000 1.020 214 G CA 0.925 46.082 45.100 0.095 0.000 1.026 214 G HN 0.633 nan 8.290 nan 0.000 0.512 215 Y N -0.361 119.950 120.300 0.018 0.000 2.361 215 Y HA 0.394 4.948 4.550 0.007 0.000 0.328 215 Y C -0.251 175.661 175.900 0.021 0.000 1.044 215 Y CA -1.217 56.895 58.100 0.019 0.000 1.085 215 Y CB 1.839 40.311 38.460 0.020 0.000 1.194 215 Y HN 0.136 nan 8.280 nan 0.000 0.438 216 D N 2.673 123.135 120.400 0.104 0.000 2.225 216 D HA 0.378 5.022 4.640 0.007 0.000 0.248 216 D C -0.792 175.568 176.300 0.100 0.000 1.096 216 D CA -0.054 53.994 54.000 0.081 0.000 0.863 216 D CB 2.144 42.966 40.800 0.037 0.000 1.156 216 D HN 0.150 nan 8.370 nan 0.000 0.450 217 V N 3.063 123.028 119.914 0.084 0.000 2.328 217 V HA 0.299 4.423 4.120 0.007 0.000 0.278 217 V C 0.148 176.279 176.094 0.061 0.000 1.021 217 V CA -0.313 62.031 62.300 0.073 0.000 0.838 217 V CB 1.439 33.299 31.823 0.063 0.000 0.999 217 V HN 0.493 nan 8.190 nan 0.000 0.447 218 T N 6.288 120.879 114.554 0.061 0.000 2.792 218 T HA 0.566 4.920 4.350 0.007 0.000 0.280 218 T C -0.563 174.181 174.700 0.073 0.000 0.990 218 T CA -0.351 61.787 62.100 0.064 0.000 0.960 218 T CB 1.622 70.524 68.868 0.057 0.000 0.939 218 T HN 0.431 nan 8.240 nan 0.000 0.439 219 L N 5.014 126.292 121.223 0.093 0.000 2.275 219 L HA 0.637 4.981 4.340 0.007 0.000 0.288 219 L C 0.117 177.098 176.870 0.186 0.000 1.046 219 L CA -0.350 54.564 54.840 0.123 0.000 0.805 219 L CB 0.376 42.505 42.059 0.116 0.000 1.193 219 L HN 0.628 nan 8.230 nan 0.000 0.426 220 R N 4.310 124.921 120.500 0.186 0.000 2.740 220 R HA 0.711 5.055 4.340 0.007 0.000 0.282 220 R C -1.795 174.679 176.300 0.290 0.000 0.969 220 R CA -0.675 55.535 56.100 0.183 0.000 0.918 220 R CB 1.714 32.064 30.300 0.083 0.000 1.175 220 R HN 0.726 nan 8.270 nan 0.000 0.464 221 Y N -1.529 118.820 120.300 0.082 0.000 2.662 221 Y HA 0.459 5.013 4.550 0.007 0.000 0.334 221 Y C -2.401 173.557 175.900 0.098 0.000 1.185 221 Y CA -1.483 56.681 58.100 0.107 0.000 1.074 221 Y CB 1.086 39.648 38.460 0.171 0.000 1.330 221 Y HN 0.819 nan 8.280 nan 0.000 0.458 222 D N 0.051 120.499 120.400 0.080 0.000 2.575 222 D HA 0.686 5.330 4.640 0.007 0.000 0.236 222 D C -0.890 175.463 176.300 0.088 0.000 1.075 222 D CA -0.494 53.480 54.000 -0.043 0.000 0.860 222 D CB 2.408 43.186 40.800 -0.038 0.000 1.475 222 D HN 0.888 nan 8.370 nan 0.000 0.474 223 T N -2.173 112.392 114.554 0.019 0.000 2.896 223 T HA 0.799 5.153 4.350 0.007 0.000 0.297 223 T C -0.698 173.981 174.700 -0.034 0.000 1.108 223 T CA -1.215 60.869 62.100 -0.026 0.000 1.004 223 T CB 1.539 70.405 68.868 -0.005 0.000 1.159 223 T HN 0.725 nan 8.240 nan 0.000 0.499 224 A N 1.139 123.925 122.820 -0.057 0.000 2.305 224 A HA 0.714 5.038 4.320 0.007 0.000 0.322 224 A C 0.126 177.705 177.584 -0.009 0.000 1.187 224 A CA -0.720 51.300 52.037 -0.029 0.000 0.825 224 A CB 0.673 19.652 19.000 -0.035 0.000 1.164 224 A HN 0.836 nan 8.150 nan 0.000 0.498 225 T N 3.829 118.394 114.554 0.019 0.000 2.771 225 T HA 0.461 4.815 4.350 0.007 0.000 0.281 225 T C -0.263 174.473 174.700 0.059 0.000 0.982 225 T CA -0.642 61.485 62.100 0.046 0.000 0.978 225 T CB 0.261 69.164 68.868 0.059 0.000 0.930 225 T HN 0.804 nan 8.240 nan 0.000 0.447 226 N N 2.758 121.483 118.700 0.042 0.000 2.240 226 N HA 0.541 5.285 4.740 0.007 0.000 0.302 226 N C -1.212 174.324 175.510 0.043 0.000 1.106 226 N CA -0.957 52.110 53.050 0.029 0.000 0.778 226 N CB 2.768 41.215 38.487 -0.067 0.000 1.431 226 N HN 0.680 nan 8.380 nan 0.000 0.479 227 W N 0.188 121.344 121.300 -0.240 0.000 3.107 227 W HA 0.616 5.280 4.660 0.006 0.000 0.331 227 W C -1.433 174.846 176.519 -0.401 0.000 1.204 227 W CA -1.072 56.032 57.345 -0.402 0.000 1.184 227 W CB 0.755 29.966 29.460 -0.414 0.000 1.421 227 W HN 0.650 nan 8.180 nan 0.000 0.544 228 S N 1.362 116.738 115.700 -0.540 0.000 2.627 228 S HA 0.863 5.337 4.470 0.007 0.000 0.283 228 S C -1.044 173.305 174.600 -0.418 0.000 1.127 228 S CA -0.976 56.843 58.200 -0.635 0.000 0.863 228 S CB 2.938 65.874 63.200 -0.440 0.000 1.121 228 S HN 0.761 nan 8.310 nan 0.000 0.479 229 K N -0.564 119.660 120.400 -0.295 0.000 2.551 229 K HA 0.674 4.998 4.320 0.007 0.000 0.269 229 K C -0.929 175.700 176.600 0.049 0.000 0.949 229 K CA -0.682 55.605 56.287 0.001 0.000 0.849 229 K CB 1.576 34.179 32.500 0.173 0.000 1.411 229 K HN 0.821 nan 8.250 nan 0.000 0.432 230 T N -0.815 113.872 114.554 0.222 0.000 2.948 230 T HA 0.509 4.863 4.350 0.007 0.000 0.285 230 T C -0.571 174.338 174.700 0.349 0.000 1.019 230 T CA -1.007 61.204 62.100 0.186 0.000 1.013 230 T CB 0.873 69.804 68.868 0.105 0.000 1.117 230 T HN 0.575 nan 8.240 nan 0.000 0.533 231 N N 1.076 119.919 118.700 0.238 0.000 2.491 231 N HA 0.253 4.997 4.740 0.007 0.000 0.274 231 N C 0.598 176.174 175.510 0.109 0.000 1.023 231 N CA -0.463 52.769 53.050 0.304 0.000 0.902 231 N CB 1.788 40.475 38.487 0.334 0.000 1.267 231 N HN 0.702 nan 8.380 nan 0.000 0.503 232 T N 0.799 115.350 114.554 -0.005 0.000 2.759 232 T HA -0.098 4.256 4.350 0.007 0.000 0.269 232 T C -0.007 174.416 174.700 -0.461 0.000 1.042 232 T CA 1.704 63.618 62.100 -0.311 0.000 1.140 232 T CB -0.132 68.439 68.868 -0.495 0.000 0.864 232 T HN 0.462 nan 8.240 nan 0.000 0.455 233 Y N -1.627 118.720 120.300 0.078 0.000 2.665 233 Y HA 0.605 5.159 4.550 0.007 0.000 0.336 233 Y C 1.313 177.251 175.900 0.063 0.000 1.085 233 Y CA -1.382 56.747 58.100 0.050 0.000 1.096 233 Y CB 0.826 39.298 38.460 0.020 0.000 1.301 233 Y HN -0.113 nan 8.280 nan 0.000 0.493 234 G N -0.021 108.917 108.800 0.230 0.000 2.572 234 G HA2 -0.117 3.847 3.960 0.007 0.000 0.216 234 G HA3 -0.117 3.847 3.960 0.007 0.000 0.216 234 G C 1.361 176.314 174.900 0.090 0.000 1.133 234 G CA 0.418 45.598 45.100 0.133 0.000 0.791 234 G HN 0.539 nan 8.290 nan 0.000 0.538 235 L N 2.379 123.632 121.223 0.051 0.000 2.081 235 L HA -0.144 4.200 4.340 0.007 0.000 0.212 235 L C 2.970 179.829 176.870 -0.017 0.000 1.080 235 L CA 2.506 57.299 54.840 -0.079 0.000 0.754 235 L CB -0.710 41.248 42.059 -0.169 0.000 0.893 235 L HN 0.305 nan 8.230 nan 0.000 0.433 236 S N -1.442 114.332 115.700 0.123 0.000 2.419 236 S HA -0.246 4.228 4.470 0.007 0.000 0.235 236 S C 1.722 176.478 174.600 0.260 0.000 1.019 236 S CA 1.286 59.641 58.200 0.258 0.000 0.982 236 S CB -0.835 62.648 63.200 0.472 0.000 0.789 236 S HN 0.667 nan 8.310 nan 0.000 0.490 237 E N 1.138 121.445 120.200 0.178 0.000 2.331 237 E HA -0.070 4.284 4.350 0.007 0.000 0.199 237 E C 1.693 178.389 176.600 0.160 0.000 1.008 237 E CA 0.902 57.394 56.400 0.154 0.000 0.843 237 E CB -0.031 29.737 29.700 0.113 0.000 0.761 237 E HN 0.626 nan 8.360 nan 0.000 0.507 238 K N 0.121 120.619 120.400 0.163 0.000 2.412 238 K HA 0.099 4.423 4.320 0.007 0.000 0.202 238 K C 0.216 176.995 176.600 0.299 0.000 1.102 238 K CA -0.104 56.319 56.287 0.227 0.000 1.027 238 K CB 1.483 34.149 32.500 0.276 0.000 0.931 238 K HN -0.053 nan 8.250 nan 0.000 0.557 239 V N 1.946 122.009 119.914 0.248 0.000 2.686 239 V HA 0.294 4.418 4.120 0.007 0.000 0.295 239 V C -0.204 176.052 176.094 0.271 0.000 1.055 239 V CA 0.133 62.592 62.300 0.265 0.000 1.050 239 V CB 1.061 32.968 31.823 0.140 0.000 0.984 239 V HN 0.324 nan 8.190 nan 0.000 0.482 240 T N 2.202 116.896 114.554 0.233 0.000 2.887 240 T HA 0.575 4.929 4.350 0.007 0.000 0.292 240 T C -0.263 174.552 174.700 0.192 0.000 1.087 240 T CA -0.432 61.801 62.100 0.222 0.000 1.009 240 T CB 1.711 70.684 68.868 0.176 0.000 1.203 240 T HN 0.938 nan 8.240 nan 0.000 0.518 241 T N 0.511 115.192 114.554 0.211 0.000 2.829 241 T HA 0.372 4.726 4.350 0.007 0.000 0.280 241 T C 1.014 175.811 174.700 0.162 0.000 0.999 241 T CA -0.773 61.450 62.100 0.205 0.000 0.983 241 T CB 1.217 70.308 68.868 0.372 0.000 0.968 241 T HN 0.640 nan 8.240 nan 0.000 0.446 242 K N 3.298 123.772 120.400 0.124 0.000 2.032 242 K HA 0.008 4.332 4.320 0.007 0.000 0.209 242 K C 0.165 176.825 176.600 0.101 0.000 1.048 242 K CA 1.438 57.782 56.287 0.095 0.000 0.927 242 K CB -0.083 32.459 32.500 0.070 0.000 0.712 242 K HN 0.672 nan 8.250 nan 0.000 0.441 243 N N 0.135 118.911 118.700 0.128 0.000 2.240 243 N HA 0.111 4.855 4.740 0.007 0.000 0.302 243 N C -1.395 174.220 175.510 0.176 0.000 1.106 243 N CA -0.732 52.392 53.050 0.123 0.000 0.778 243 N CB 1.916 40.463 38.487 0.100 0.000 1.431 243 N HN -0.039 nan 8.380 nan 0.000 0.479 244 K N 0.765 121.227 120.400 0.103 0.000 2.469 244 K HA 0.275 4.599 4.320 0.007 0.000 0.274 244 K C -0.925 175.753 176.600 0.130 0.000 0.983 244 K CA 0.076 56.389 56.287 0.043 0.000 0.974 244 K CB 0.100 32.598 32.500 -0.004 0.000 0.913 244 K HN 0.515 nan 8.250 nan 0.000 0.493 245 F N -1.930 118.021 119.950 0.001 0.000 2.645 245 F HA 0.502 5.033 4.527 0.006 0.000 0.310 245 F C -1.223 174.557 175.800 -0.034 0.000 1.102 245 F CA -1.469 56.517 58.000 -0.023 0.000 0.952 245 F CB 1.375 40.351 39.000 -0.039 0.000 1.326 245 F HN 0.209 nan 8.300 nan 0.000 0.456 246 K N 2.075 122.583 120.400 0.179 0.000 2.172 246 K HA 0.070 4.394 4.320 0.007 0.000 0.276 246 K C -0.596 176.095 176.600 0.153 0.000 1.013 246 K CA -0.371 55.955 56.287 0.065 0.000 0.913 246 K CB 1.410 33.929 32.500 0.033 0.000 1.055 246 K HN 0.824 nan 8.250 nan 0.000 0.461 247 W N 5.053 126.263 121.300 -0.148 0.000 2.295 247 W HA 0.031 4.695 4.660 0.007 0.000 0.335 247 W C -2.060 174.317 176.519 -0.237 0.000 1.351 247 W CA -1.215 56.013 57.345 -0.196 0.000 1.273 247 W CB 0.098 29.299 29.460 -0.431 0.000 1.214 247 W HN 0.353 nan 8.180 nan 0.000 0.563 248 P HA -0.088 nan 4.420 nan 0.000 0.265 248 P C -0.401 176.771 177.300 -0.213 0.000 1.187 248 P CA -0.130 62.648 63.100 -0.536 0.000 0.766 248 P CB 0.386 31.323 31.700 -1.271 0.000 0.820 249 L N 5.058 126.217 121.223 -0.106 0.000 2.361 249 L HA 0.260 4.604 4.340 0.007 0.000 0.278 249 L C -0.861 175.996 176.870 -0.021 0.000 1.113 249 L CA 0.165 54.989 54.840 -0.026 0.000 0.849 249 L CB 0.205 42.250 42.059 -0.024 0.000 1.155 249 L HN 0.063 nan 8.230 nan 0.000 0.452 250 V N 5.850 125.774 119.914 0.016 0.000 2.531 250 V HA 0.894 5.018 4.120 0.007 0.000 0.301 250 V C 0.525 176.638 176.094 0.032 0.000 1.034 250 V CA 0.007 62.283 62.300 -0.040 0.000 0.865 250 V CB 0.707 32.377 31.823 -0.255 0.000 0.995 250 V HN 1.211 nan 8.190 nan 0.000 0.424 251 G N 4.359 113.168 108.800 0.016 0.000 2.782 251 G HA2 -0.160 3.804 3.960 0.007 0.000 0.228 251 G HA3 -0.160 3.804 3.960 0.007 0.000 0.228 251 G C 0.392 175.308 174.900 0.027 0.000 1.372 251 G CA 0.337 45.463 45.100 0.043 0.000 0.862 251 G HN 1.014 nan 8.290 nan 0.000 0.547 252 E N -1.314 118.901 120.200 0.025 0.000 2.371 252 E HA 0.098 4.452 4.350 0.007 0.000 0.194 252 E C 1.498 178.071 176.600 -0.045 0.000 1.012 252 E CA 0.779 57.173 56.400 -0.010 0.000 0.860 252 E CB -0.042 29.654 29.700 -0.006 0.000 0.811 252 E HN 0.941 nan 8.360 nan 0.000 0.502 253 T N 2.187 116.750 114.554 0.015 0.000 2.734 253 T HA -0.067 4.287 4.350 0.007 0.000 0.269 253 T C 0.109 174.760 174.700 -0.082 0.000 0.964 253 T CA -0.304 61.802 62.100 0.009 0.000 1.226 253 T CB -0.008 68.939 68.868 0.131 0.000 0.910 253 T HN 0.028 nan 8.240 nan 0.000 0.534 254 E N 3.984 124.011 120.200 -0.287 0.000 2.414 254 E HA 0.231 4.585 4.350 0.007 0.000 0.263 254 E C -0.087 176.442 176.600 -0.117 0.000 1.000 254 E CA 0.236 56.496 56.400 -0.233 0.000 0.914 254 E CB 0.771 30.248 29.700 -0.372 0.000 0.948 254 E HN 0.658 nan 8.360 nan 0.000 0.444 255 L N 1.339 122.531 121.223 -0.052 0.000 2.445 255 L HA 0.275 4.619 4.340 0.007 0.000 0.262 255 L C -0.450 176.403 176.870 -0.028 0.000 0.974 255 L CA -0.591 54.241 54.840 -0.014 0.000 0.822 255 L CB 2.281 44.361 42.059 0.034 0.000 1.339 255 L HN 0.260 nan 8.230 nan 0.000 0.409 256 S N 3.462 119.140 115.700 -0.036 0.000 2.622 256 S HA 0.650 5.124 4.470 0.007 0.000 0.283 256 S C -0.605 173.939 174.600 -0.093 0.000 1.197 256 S CA -0.303 57.868 58.200 -0.047 0.000 1.146 256 S CB 0.371 63.553 63.200 -0.029 0.000 1.007 256 S HN 0.324 nan 8.310 nan 0.000 0.478 257 I N 2.179 122.657 120.570 -0.154 0.000 2.499 257 I HA 0.396 4.570 4.170 0.007 0.000 0.288 257 I C -0.192 175.776 176.117 -0.248 0.000 1.048 257 I CA -0.436 60.667 61.300 -0.329 0.000 1.062 257 I CB 2.107 39.646 38.000 -0.767 0.000 1.238 257 I HN 0.391 nan 8.210 nan 0.000 0.426 258 E N 6.101 126.176 120.200 -0.208 0.000 2.171 258 E HA 0.493 4.847 4.350 0.007 0.000 0.271 258 E C -1.117 175.340 176.600 -0.239 0.000 0.916 258 E CA -0.783 55.506 56.400 -0.184 0.000 0.774 258 E CB 1.549 31.189 29.700 -0.100 0.000 1.128 258 E HN 0.352 nan 8.360 nan 0.000 0.403 259 I N 3.096 123.404 120.570 -0.436 0.000 2.331 259 I HA 0.298 4.472 4.170 0.007 0.000 0.292 259 I C 0.418 176.328 176.117 -0.344 0.000 0.998 259 I CA -0.470 60.542 61.300 -0.480 0.000 1.267 259 I CB 0.866 38.289 38.000 -0.962 0.000 1.386 259 I HN 0.531 nan 8.210 nan 0.000 0.476 260 A N 5.397 128.128 122.820 -0.148 0.000 2.340 260 A HA 0.704 5.028 4.320 0.007 0.000 0.268 260 A C 0.462 178.042 177.584 -0.007 0.000 1.100 260 A CA -0.395 51.606 52.037 -0.060 0.000 0.803 260 A CB 0.526 19.516 19.000 -0.017 0.000 1.043 260 A HN 0.856 nan 8.150 nan 0.000 0.488 261 A N 1.538 124.373 122.820 0.024 0.000 2.366 261 A HA 0.433 4.757 4.320 0.007 0.000 0.249 261 A C 0.898 178.525 177.584 0.073 0.000 1.084 261 A CA 0.369 52.446 52.037 0.068 0.000 0.794 261 A CB -0.399 18.640 19.000 0.066 0.000 1.034 261 A HN 1.775 nan 8.150 nan 0.000 0.491 262 N N -1.027 117.728 118.700 0.092 0.000 2.707 262 N HA -0.194 4.550 4.740 0.007 0.000 0.253 262 N C -0.256 175.306 175.510 0.086 0.000 0.998 262 N CA 1.709 54.812 53.050 0.089 0.000 0.751 262 N CB -0.987 37.541 38.487 0.069 0.000 0.920 262 N HN 0.799 nan 8.380 nan 0.000 0.539 263 Q N -0.442 119.420 119.800 0.104 0.000 2.331 263 Q HA 0.376 4.720 4.340 0.007 0.000 0.272 263 Q C -0.840 175.244 176.000 0.140 0.000 1.062 263 Q CA -0.715 55.146 55.803 0.096 0.000 0.806 263 Q CB 1.480 30.256 28.738 0.063 0.000 1.312 263 Q HN 0.290 nan 8.270 nan 0.000 0.431 264 S N 3.656 119.436 115.700 0.133 0.000 2.673 264 S HA -0.104 4.370 4.470 0.007 0.000 0.308 264 S C 0.875 175.605 174.600 0.217 0.000 1.246 264 S CA 0.013 58.319 58.200 0.177 0.000 1.077 264 S CB 0.199 63.478 63.200 0.133 0.000 0.814 264 S HN 0.851 nan 8.310 nan 0.000 0.503 265 W N 5.058 126.422 121.300 0.108 0.000 2.321 265 W HA -0.259 4.405 4.660 0.007 0.000 0.306 265 W C 1.830 178.431 176.519 0.137 0.000 1.217 265 W CA 1.469 58.890 57.345 0.128 0.000 1.257 265 W CB -0.739 28.811 29.460 0.150 0.000 1.145 265 W HN 0.924 nan 8.180 nan 0.000 0.509 266 A N 0.140 123.104 122.820 0.239 0.000 2.168 266 A HA -0.129 4.195 4.320 0.007 0.000 0.215 266 A C 1.892 179.486 177.584 0.017 0.000 1.152 266 A CA 1.727 53.836 52.037 0.121 0.000 0.716 266 A CB -0.883 18.217 19.000 0.166 0.000 0.794 266 A HN 0.340 nan 8.150 nan 0.000 0.465 267 S N -1.301 114.405 115.700 0.009 0.000 2.556 267 S HA 0.117 4.591 4.470 0.007 0.000 0.216 267 S C 0.572 175.125 174.600 -0.077 0.000 0.970 267 S CA -0.232 57.954 58.200 -0.022 0.000 0.912 267 S CB -0.068 63.139 63.200 0.011 0.000 0.790 267 S HN 0.588 nan 8.310 nan 0.000 0.504 268 Q N 1.580 121.303 119.800 -0.128 0.000 2.788 268 Q HA 0.404 4.748 4.340 0.007 0.000 0.278 268 Q C -0.603 175.249 176.000 -0.247 0.000 1.126 268 Q CA -0.393 55.323 55.803 -0.145 0.000 1.017 268 Q CB 0.411 29.091 28.738 -0.097 0.000 1.219 268 Q HN 0.278 nan 8.270 nan 0.000 0.503 269 N N 0.859 119.360 118.700 -0.331 0.000 2.230 269 N HA 0.184 4.928 4.740 0.007 0.000 0.202 269 N C 0.103 175.133 175.510 -0.802 0.000 1.119 269 N CA 0.296 53.088 53.050 -0.430 0.000 0.851 269 N CB 1.568 39.899 38.487 -0.261 0.000 0.990 269 N HN 0.556 nan 8.380 nan 0.000 0.497 270 G N -1.730 106.389 108.800 -1.135 0.000 2.328 270 G HA2 0.471 4.435 3.960 0.007 0.000 0.299 270 G HA3 0.471 4.435 3.960 0.007 0.000 0.299 270 G C -1.121 173.130 174.900 -1.082 0.000 1.435 270 G CA -0.196 43.961 45.100 -1.572 0.000 0.865 270 G HN 0.296 nan 8.290 nan 0.000 0.601 271 G N -1.612 106.576 108.800 -1.019 0.000 2.451 271 G HA2 0.746 4.710 3.960 0.007 0.000 0.292 271 G HA3 0.746 4.710 3.960 0.007 0.000 0.292 271 G C -1.303 173.485 174.900 -0.187 0.000 1.427 271 G CA 0.739 45.613 45.100 -0.375 0.000 0.792 271 G HN 1.839 nan 8.290 nan 0.000 0.498 272 S N -1.030 114.631 115.700 -0.065 0.000 2.547 272 S HA 0.823 5.297 4.470 0.007 0.000 0.281 272 S C -0.738 173.871 174.600 0.014 0.000 1.118 272 S CA -0.281 57.910 58.200 -0.016 0.000 0.947 272 S CB 1.757 64.925 63.200 -0.053 0.000 1.053 272 S HN 0.953 nan 8.310 nan 0.000 0.482 273 T N 3.534 118.109 114.554 0.034 0.000 2.848 273 T HA 0.566 4.920 4.350 0.007 0.000 0.285 273 T C -0.854 173.850 174.700 0.006 0.000 0.995 273 T CA -0.580 61.533 62.100 0.023 0.000 0.970 273 T CB 1.689 70.580 68.868 0.037 0.000 0.976 273 T HN 0.560 nan 8.240 nan 0.000 0.441 274 T N 2.947 117.498 114.554 -0.005 0.000 2.797 274 T HA 0.720 5.074 4.350 0.007 0.000 0.279 274 T C 0.026 174.714 174.700 -0.021 0.000 0.991 274 T CA -0.766 61.326 62.100 -0.014 0.000 0.979 274 T CB 1.273 70.131 68.868 -0.016 0.000 0.943 274 T HN 0.803 nan 8.240 nan 0.000 0.444 275 T N -0.357 114.176 114.554 -0.035 0.000 2.881 275 T HA 0.574 4.928 4.350 0.007 0.000 0.290 275 T C -0.331 174.311 174.700 -0.097 0.000 1.000 275 T CA -0.798 61.271 62.100 -0.053 0.000 0.978 275 T CB 1.366 70.205 68.868 -0.048 0.000 0.997 275 T HN 0.286 nan 8.240 nan 0.000 0.443 276 S N 3.011 118.656 115.700 -0.091 0.000 2.499 276 S HA 0.555 5.029 4.470 0.007 0.000 0.275 276 S C -0.209 174.287 174.600 -0.174 0.000 1.257 276 S CA -0.664 57.459 58.200 -0.128 0.000 1.050 276 S CB -0.237 62.922 63.200 -0.069 0.000 0.937 276 S HN 0.577 nan 8.310 nan 0.000 0.490 277 L N 2.796 123.824 121.223 -0.325 0.000 2.370 277 L HA 0.729 5.073 4.340 0.007 0.000 0.266 277 L C -0.150 176.586 176.870 -0.223 0.000 1.002 277 L CA -0.656 54.009 54.840 -0.292 0.000 0.818 277 L CB 2.203 44.021 42.059 -0.403 0.000 1.325 277 L HN 0.668 nan 8.230 nan 0.000 0.418 278 S N 0.947 116.611 115.700 -0.060 0.000 2.548 278 S HA 0.681 5.155 4.470 0.007 0.000 0.276 278 S C -1.215 173.429 174.600 0.072 0.000 1.129 278 S CA -0.821 57.401 58.200 0.037 0.000 0.931 278 S CB 2.016 65.235 63.200 0.032 0.000 1.068 278 S HN 0.667 nan 8.310 nan 0.000 0.480 279 Q N 1.103 120.975 119.800 0.121 0.000 2.413 279 Q HA 0.844 5.188 4.340 0.007 0.000 0.276 279 Q C -0.991 175.062 176.000 0.088 0.000 1.099 279 Q CA -0.951 54.916 55.803 0.106 0.000 0.814 279 Q CB 2.106 30.928 28.738 0.140 0.000 1.379 279 Q HN 0.898 nan 8.270 nan 0.000 0.436 280 S N 0.133 115.874 115.700 0.068 0.000 2.651 280 S HA 0.818 5.292 4.470 0.007 0.000 0.279 280 S C -1.305 173.326 174.600 0.051 0.000 1.148 280 S CA -0.687 57.547 58.200 0.058 0.000 0.837 280 S CB 1.917 65.147 63.200 0.050 0.000 1.138 280 S HN 0.810 nan 8.310 nan 0.000 0.478 281 V N 0.314 120.257 119.914 0.049 0.000 2.971 281 V HA 0.744 4.868 4.120 0.007 0.000 0.309 281 V C -1.253 174.871 176.094 0.051 0.000 1.130 281 V CA -0.866 61.461 62.300 0.044 0.000 0.964 281 V CB 2.252 34.098 31.823 0.039 0.000 1.029 281 V HN 1.084 nan 8.190 nan 0.000 0.427 282 R N 5.691 126.220 120.500 0.049 0.000 2.724 282 R HA 0.467 4.811 4.340 0.007 0.000 0.284 282 R C -2.512 173.826 176.300 0.062 0.000 1.481 282 R CA -1.404 54.733 56.100 0.060 0.000 1.652 282 R CB 0.847 31.176 30.300 0.048 0.000 1.175 282 R HN 0.658 nan 8.270 nan 0.000 0.613 283 P HA 0.096 nan 4.420 nan 0.000 0.275 283 P C -0.833 176.503 177.300 0.059 0.000 1.228 283 P CA -0.097 63.035 63.100 0.054 0.000 0.786 283 P CB 1.507 33.236 31.700 0.048 0.000 0.927 284 T N 1.960 116.543 114.554 0.048 0.000 2.733 284 T HA 0.303 4.657 4.350 0.007 0.000 0.294 284 T C -0.009 174.713 174.700 0.037 0.000 0.956 284 T CA -0.272 61.855 62.100 0.045 0.000 0.987 284 T CB 0.355 69.247 68.868 0.039 0.000 0.920 284 T HN 0.109 nan 8.240 nan 0.000 0.470 285 V N 7.947 127.879 119.914 0.030 0.000 2.350 285 V HA 0.345 4.469 4.120 0.007 0.000 0.285 285 V C -1.983 174.120 176.094 0.014 0.000 1.014 285 V CA -2.222 60.092 62.300 0.024 0.000 0.831 285 V CB 1.256 33.090 31.823 0.019 0.000 1.000 285 V HN 0.688 nan 8.190 nan 0.000 0.433 286 P HA 0.060 nan 4.420 nan 0.000 0.269 286 P C -0.019 177.283 177.300 0.003 0.000 1.217 286 P CA 0.030 63.137 63.100 0.012 0.000 0.783 286 P CB 0.680 32.389 31.700 0.016 0.000 0.898 287 A N 2.345 125.164 122.820 -0.001 0.000 2.565 287 A HA 0.012 4.336 4.320 0.007 0.000 0.237 287 A C 1.022 178.599 177.584 -0.011 0.000 1.053 287 A CA 0.395 52.426 52.037 -0.009 0.000 0.755 287 A CB -0.954 18.043 19.000 -0.006 0.000 0.980 287 A HN 0.619 nan 8.150 nan 0.000 0.506 288 R N 0.104 120.593 120.500 -0.019 0.000 3.336 288 R HA -0.138 4.206 4.340 0.007 0.000 0.260 288 R C -0.509 175.778 176.300 -0.022 0.000 1.032 288 R CA 1.143 57.229 56.100 -0.023 0.000 0.693 288 R CB -2.232 28.056 30.300 -0.021 0.000 1.134 288 R HN 0.966 nan 8.270 nan 0.000 0.433 289 S N -0.801 114.890 115.700 -0.014 0.000 2.651 289 S HA 0.722 5.196 4.470 0.007 0.000 0.279 289 S C -1.086 173.524 174.600 0.017 0.000 1.148 289 S CA -0.772 57.427 58.200 -0.002 0.000 0.837 289 S CB 2.069 65.279 63.200 0.016 0.000 1.138 289 S HN 0.380 nan 8.310 nan 0.000 0.478 290 K N 0.428 120.858 120.400 0.049 0.000 2.385 290 K HA 0.805 5.129 4.320 0.007 0.000 0.248 290 K C -1.215 175.553 176.600 0.281 0.000 0.955 290 K CA -0.900 55.474 56.287 0.145 0.000 0.816 290 K CB 1.491 34.029 32.500 0.064 0.000 1.250 290 K HN 0.709 nan 8.250 nan 0.000 0.434 291 I N -2.095 118.669 120.570 0.324 0.000 2.545 291 I HA 0.479 4.653 4.170 0.007 0.000 0.292 291 I C -2.899 173.283 176.117 0.108 0.000 1.040 291 I CA -3.040 58.396 61.300 0.227 0.000 1.068 291 I CB 2.079 40.135 38.000 0.093 0.000 1.251 291 I HN 0.371 nan 8.210 nan 0.000 0.424 292 P HA 0.303 nan 4.420 nan 0.000 0.275 292 P C -0.868 176.202 177.300 -0.383 0.000 1.228 292 P CA -0.272 62.355 63.100 -0.788 0.000 0.786 292 P CB 1.294 32.511 31.700 -0.806 0.000 0.927 293 V N 2.808 122.494 119.914 -0.381 0.000 2.709 293 V HA 0.560 4.684 4.120 0.007 0.000 0.308 293 V C -0.140 175.829 176.094 -0.209 0.000 1.062 293 V CA -0.540 61.637 62.300 -0.206 0.000 0.901 293 V CB 2.006 33.759 31.823 -0.117 0.000 1.003 293 V HN 0.493 nan 8.190 nan 0.000 0.425 294 K N 3.667 123.975 120.400 -0.153 0.000 2.469 294 K HA 0.841 5.165 4.320 0.007 0.000 0.254 294 K C -1.992 174.539 176.600 -0.115 0.000 0.939 294 K CA -0.722 55.478 56.287 -0.145 0.000 0.812 294 K CB 2.376 34.792 32.500 -0.141 0.000 1.301 294 K HN 0.673 nan 8.250 nan 0.000 0.433 295 I N 2.614 123.100 120.570 -0.140 0.000 2.563 295 I HA 0.196 4.370 4.170 0.007 0.000 0.285 295 I C -0.862 175.116 176.117 -0.232 0.000 1.123 295 I CA -0.633 60.578 61.300 -0.147 0.000 1.059 295 I CB 2.119 40.029 38.000 -0.149 0.000 1.229 295 I HN 0.538 nan 8.210 nan 0.000 0.442 296 E N 6.415 126.471 120.200 -0.239 0.000 2.259 296 E HA 0.546 4.900 4.350 0.007 0.000 0.281 296 E C -1.043 175.154 176.600 -0.673 0.000 1.027 296 E CA -0.560 55.565 56.400 -0.458 0.000 0.838 296 E CB 1.721 31.152 29.700 -0.448 0.000 1.066 296 E HN 0.421 nan 8.360 nan 0.000 0.401 297 L N 3.701 124.446 121.223 -0.798 0.000 2.322 297 L HA 0.466 4.810 4.340 0.007 0.000 0.281 297 L C -0.952 175.462 176.870 -0.760 0.000 1.014 297 L CA -0.882 53.488 54.840 -0.783 0.000 0.815 297 L CB 0.521 41.978 42.059 -1.003 0.000 1.247 297 L HN 0.507 nan 8.230 nan 0.000 0.421 298 Y N 1.379 121.499 120.300 -0.299 0.000 2.462 298 Y HA 0.447 5.001 4.550 0.007 0.000 0.346 298 Y C -0.122 175.617 175.900 -0.269 0.000 0.976 298 Y CA -0.865 56.996 58.100 -0.397 0.000 1.044 298 Y CB 2.109 40.056 38.460 -0.855 0.000 1.230 298 Y HN 0.405 nan 8.280 nan 0.000 0.455 299 K N 1.898 122.324 120.400 0.043 0.000 2.185 299 K HA 0.878 5.202 4.320 0.007 0.000 0.269 299 K C -1.292 175.371 176.600 0.106 0.000 0.987 299 K CA -0.549 55.776 56.287 0.062 0.000 0.865 299 K CB 0.916 33.457 32.500 0.067 0.000 1.090 299 K HN 0.825 nan 8.250 nan 0.000 0.450 300 A N 3.523 126.451 122.820 0.181 0.000 2.393 300 A HA 0.541 4.865 4.320 0.007 0.000 0.306 300 A C -1.688 175.997 177.584 0.167 0.000 1.050 300 A CA -0.756 51.420 52.037 0.231 0.000 0.724 300 A CB 1.179 20.442 19.000 0.438 0.000 1.248 300 A HN 0.874 nan 8.150 nan 0.000 0.424 301 D N -0.033 120.447 120.400 0.132 0.000 2.570 301 D HA 0.725 5.369 4.640 0.007 0.000 0.244 301 D C -0.900 175.470 176.300 0.117 0.000 1.178 301 D CA -0.416 53.643 54.000 0.098 0.000 0.881 301 D CB 1.350 42.181 40.800 0.052 0.000 1.453 301 D HN 0.667 nan 8.370 nan 0.000 0.447 302 I N -0.422 120.212 120.570 0.106 0.000 2.743 302 I HA 0.526 4.700 4.170 0.007 0.000 0.292 302 I C -1.785 174.396 176.117 0.107 0.000 1.343 302 I CA -0.054 61.351 61.300 0.174 0.000 1.038 302 I CB 1.839 40.017 38.000 0.296 0.000 1.311 302 I HN 0.501 nan 8.210 nan 0.000 0.426 303 S N 5.400 121.190 115.700 0.150 0.000 2.570 303 S HA 0.907 5.381 4.470 0.007 0.000 0.286 303 S C -1.816 172.939 174.600 0.258 0.000 1.099 303 S CA -0.512 57.729 58.200 0.068 0.000 0.913 303 S CB 1.954 65.180 63.200 0.042 0.000 1.085 303 S HN 0.614 nan 8.310 nan 0.000 0.480 304 Y N -1.252 119.243 120.300 0.324 0.000 2.598 304 Y HA 0.508 5.062 4.550 0.006 0.000 0.333 304 Y C -3.526 172.607 175.900 0.389 0.000 1.196 304 Y CA -2.120 56.174 58.100 0.323 0.000 1.145 304 Y CB -0.030 38.633 38.460 0.337 0.000 1.349 304 Y HN 0.392 nan 8.280 nan 0.000 0.469 305 P HA 0.192 nan 4.420 nan 0.000 0.271 305 P C -1.218 176.418 177.300 0.560 0.000 1.216 305 P CA 0.413 63.750 63.100 0.395 0.000 0.776 305 P CB 1.020 32.844 31.700 0.208 0.000 0.881 306 Y N -0.912 119.666 120.300 0.463 0.000 2.630 306 Y HA 0.781 5.335 4.550 0.006 0.000 0.337 306 Y C -0.707 175.359 175.900 0.276 0.000 1.051 306 Y CA -1.447 56.936 58.100 0.472 0.000 1.121 306 Y CB 1.888 40.830 38.460 0.803 0.000 1.299 306 Y HN 0.444 nan 8.280 nan 0.000 0.498 307 E N 1.988 122.349 120.200 0.268 0.000 2.406 307 E HA 0.346 4.700 4.350 0.007 0.000 0.297 307 E C -2.292 174.308 176.600 0.000 0.000 0.917 307 E CA -0.428 56.047 56.400 0.125 0.000 0.795 307 E CB 1.212 30.898 29.700 -0.024 0.000 1.285 307 E HN 0.627 nan 8.360 nan 0.000 0.400 308 F N 1.799 121.860 119.950 0.185 0.000 2.518 308 F HA 0.565 5.096 4.527 0.007 0.000 0.338 308 F C 0.471 176.248 175.800 -0.038 0.000 1.065 308 F CA -0.768 57.246 58.000 0.023 0.000 1.012 308 F CB 1.042 39.971 39.000 -0.117 0.000 1.297 308 F HN 0.127 nan 8.300 nan 0.000 0.489 309 K N 1.021 121.505 120.400 0.141 0.000 2.221 309 K HA 0.727 5.051 4.320 0.007 0.000 0.258 309 K C -1.085 175.540 176.600 0.041 0.000 0.944 309 K CA -0.689 55.636 56.287 0.064 0.000 0.823 309 K CB 1.771 34.293 32.500 0.036 0.000 1.113 309 K HN 0.631 nan 8.250 nan 0.000 0.431 310 A N 2.966 125.812 122.820 0.042 0.000 2.287 310 A HA 0.343 4.667 4.320 0.007 0.000 0.317 310 A C -0.678 176.975 177.584 0.115 0.000 1.220 310 A CA -0.747 51.327 52.037 0.062 0.000 0.835 310 A CB 0.343 19.388 19.000 0.074 0.000 1.180 310 A HN 0.596 nan 8.150 nan 0.000 0.500 311 D N 2.063 122.521 120.400 0.096 0.000 2.417 311 D HA 0.235 4.879 4.640 0.007 0.000 0.250 311 D C -0.183 176.204 176.300 0.145 0.000 1.166 311 D CA 0.475 54.534 54.000 0.099 0.000 0.881 311 D CB 1.419 42.252 40.800 0.055 0.000 1.164 311 D HN 0.163 nan 8.370 nan 0.000 0.467 312 V N 2.729 122.754 119.914 0.185 0.000 2.383 312 V HA 0.240 4.364 4.120 0.007 0.000 0.275 312 V C 0.518 176.728 176.094 0.192 0.000 1.036 312 V CA -0.420 62.031 62.300 0.251 0.000 0.889 312 V CB 1.173 33.223 31.823 0.379 0.000 0.985 312 V HN 0.617 nan 8.190 nan 0.000 0.459 313 S N 5.224 120.966 115.700 0.069 0.000 2.568 313 S HA 0.946 5.420 4.470 0.007 0.000 0.302 313 S C -1.039 173.515 174.600 -0.077 0.000 1.082 313 S CA -0.677 57.460 58.200 -0.105 0.000 1.009 313 S CB 2.058 65.177 63.200 -0.134 0.000 1.069 313 S HN 0.765 nan 8.310 nan 0.000 0.500 314 Y N -1.762 118.421 120.300 -0.195 0.000 2.656 314 Y HA 0.687 5.239 4.550 0.003 0.000 0.334 314 Y C -1.617 174.156 175.900 -0.211 0.000 1.179 314 Y CA -1.368 56.492 58.100 -0.400 0.000 1.050 314 Y CB 0.276 38.268 38.460 -0.779 0.000 1.308 314 Y HN 0.442 nan 8.280 nan 0.000 0.456 315 D N 1.657 122.020 120.400 -0.062 0.000 2.177 315 D HA 0.399 5.043 4.640 0.007 0.000 0.247 315 D C -1.308 175.064 176.300 0.119 0.000 1.063 315 D CA -0.162 53.838 54.000 0.001 0.000 0.867 315 D CB 2.321 43.103 40.800 -0.029 0.000 1.168 315 D HN 0.503 nan 8.370 nan 0.000 0.445 316 L N 2.162 123.488 121.223 0.173 0.000 2.295 316 L HA 0.287 4.631 4.340 0.007 0.000 0.281 316 L C -0.359 176.611 176.870 0.167 0.000 1.018 316 L CA -0.174 54.800 54.840 0.224 0.000 0.841 316 L CB 1.346 43.583 42.059 0.296 0.000 1.218 316 L HN 0.185 nan 8.230 nan 0.000 0.424 317 T N 6.064 120.681 114.554 0.105 0.000 2.756 317 T HA 0.500 4.854 4.350 0.007 0.000 0.290 317 T C -0.116 174.615 174.700 0.051 0.000 0.985 317 T CA -0.268 61.871 62.100 0.065 0.000 0.955 317 T CB 0.408 69.297 68.868 0.034 0.000 0.930 317 T HN 0.294 nan 8.240 nan 0.000 0.451 318 L N 4.208 125.457 121.223 0.043 0.000 2.265 318 L HA 0.541 4.885 4.340 0.007 0.000 0.289 318 L C 0.342 177.223 176.870 0.017 0.000 1.033 318 L CA -0.607 54.149 54.840 -0.141 0.000 0.814 318 L CB 0.999 42.780 42.059 -0.463 0.000 1.203 318 L HN 0.663 nan 8.230 nan 0.000 0.423 319 S N 1.777 117.518 115.700 0.069 0.000 2.594 319 S HA 0.968 5.442 4.470 0.007 0.000 0.296 319 S C -0.347 174.447 174.600 0.324 0.000 1.124 319 S CA -0.495 57.869 58.200 0.273 0.000 1.011 319 S CB 2.355 65.649 63.200 0.158 0.000 1.016 319 S HN 0.909 nan 8.310 nan 0.000 0.485 320 G N 1.598 110.684 108.800 0.477 0.000 2.313 320 G HA2 0.443 4.407 3.960 0.007 0.000 0.296 320 G HA3 0.443 4.407 3.960 0.007 0.000 0.296 320 G C -1.235 173.880 174.900 0.358 0.000 1.356 320 G CA -0.729 44.608 45.100 0.395 0.000 0.833 320 G HN 1.289 nan 8.290 nan 0.000 0.552 321 F N -0.174 119.890 119.950 0.190 0.000 2.377 321 F HA 0.844 5.357 4.527 -0.024 0.000 0.328 321 F C -0.136 175.645 175.800 -0.033 0.000 1.094 321 F CA -1.479 56.576 58.000 0.091 0.000 1.093 321 F CB 0.937 39.997 39.000 0.101 0.000 1.214 321 F HN 0.348 nan 8.300 nan 0.000 0.518 322 L N 4.466 125.721 121.223 0.054 0.000 2.292 322 L HA 0.444 4.788 4.340 0.007 0.000 0.284 322 L C 0.574 177.473 176.870 0.049 0.000 1.065 322 L CA -0.732 53.995 54.840 -0.189 0.000 0.806 322 L CB 0.970 42.789 42.059 -0.399 0.000 1.175 322 L HN 0.729 nan 8.230 nan 0.000 0.431 323 R N 1.432 121.896 120.500 -0.061 0.000 2.679 323 R HA -0.030 4.314 4.340 0.007 0.000 0.268 323 R C -0.594 175.805 176.300 0.165 0.000 1.044 323 R CA -0.172 55.987 56.100 0.098 0.000 1.105 323 R CB 0.614 30.903 30.300 -0.017 0.000 0.989 323 R HN 0.524 nan 8.270 nan 0.000 0.447 324 W N 2.177 123.543 121.300 0.110 0.000 2.218 324 W HA 0.247 4.906 4.660 -0.000 0.000 0.326 324 W C 0.856 177.413 176.519 0.062 0.000 1.276 324 W CA 0.901 58.294 57.345 0.080 0.000 1.210 324 W CB 0.744 30.268 29.460 0.106 0.000 1.143 324 W HN 0.842 nan 8.180 nan 0.000 0.563 325 G N 3.265 111.528 108.800 -0.894 0.000 2.225 325 G HA2 0.043 4.007 3.960 0.007 0.000 0.267 325 G HA3 0.043 4.007 3.960 0.007 0.000 0.267 325 G C 0.212 174.988 174.900 -0.207 0.000 1.024 325 G CA 0.328 44.934 45.100 -0.823 0.000 0.784 325 G HN 1.822 nan 8.290 nan 0.000 0.507 326 G N -0.644 108.105 108.800 -0.084 0.000 3.247 326 G HA2 0.593 4.557 3.960 0.007 0.000 0.243 326 G HA3 0.593 4.557 3.960 0.007 0.000 0.243 326 G C -0.811 174.098 174.900 0.014 0.000 3.838 326 G CA 0.334 45.548 45.100 0.191 0.000 0.438 326 G HN 1.476 nan 8.290 nan 0.000 0.304 327 N N -0.902 117.517 118.700 -0.470 0.000 2.647 327 N HA 0.739 5.483 4.740 0.007 0.000 0.266 327 N C 0.672 175.387 175.510 -1.326 0.000 1.373 327 N CA -0.279 52.389 53.050 -0.638 0.000 0.807 327 N CB 1.605 39.835 38.487 -0.428 0.000 1.513 327 N HN 0.402 nan 8.380 nan 0.000 0.505 328 A N -0.777 121.600 122.820 -0.739 0.000 2.308 328 A HA 0.104 4.428 4.320 0.007 0.000 0.217 328 A C -0.141 177.235 177.584 -0.346 0.000 1.216 328 A CA -0.584 51.104 52.037 -0.581 0.000 0.864 328 A CB -0.567 18.415 19.000 -0.030 0.000 0.902 328 A HN 0.657 nan 8.150 nan 0.000 0.499 329 W N 0.961 121.872 121.300 -0.648 0.000 2.193 329 W HA 0.071 4.766 4.660 0.060 0.000 0.338 329 W C 1.147 177.180 176.519 -0.809 0.000 1.310 329 W CA 0.333 57.197 57.345 -0.801 0.000 1.243 329 W CB 0.318 29.109 29.460 -1.114 0.000 1.165 329 W HN 0.595 nan 8.180 nan 0.000 0.566 330 Y N 1.462 121.013 120.300 -1.249 0.000 2.403 330 Y HA -0.217 4.336 4.550 0.005 0.000 0.291 330 Y C 2.160 177.817 175.900 -0.406 0.000 1.143 330 Y CA 2.076 59.724 58.100 -0.754 0.000 1.257 330 Y CB -1.044 36.974 38.460 -0.737 0.000 0.984 330 Y HN 0.251 nan 8.280 nan 0.000 0.550 331 T N -3.811 110.144 114.554 -0.999 0.000 3.067 331 T HA -0.024 4.330 4.350 0.007 0.000 0.257 331 T C 0.286 174.860 174.700 -0.210 0.000 1.105 331 T CA 0.538 62.319 62.100 -0.532 0.000 1.104 331 T CB -0.754 67.864 68.868 -0.417 0.000 0.925 331 T HN 0.650 nan 8.240 nan 0.000 0.498 332 H N 2.231 121.086 119.070 -0.358 0.000 2.680 332 H HA -0.070 4.493 4.556 0.011 0.000 0.328 332 H C -2.384 172.773 175.328 -0.286 0.000 1.139 332 H CA 0.413 56.240 56.048 -0.370 0.000 1.124 332 H CB -1.573 27.964 29.762 -0.375 0.000 1.584 332 H HN 0.497 nan 8.280 nan 0.000 0.410 333 P HA 0.068 nan 4.420 nan 0.000 0.271 333 P C 0.474 177.710 177.300 -0.108 0.000 1.216 333 P CA -0.023 62.988 63.100 -0.148 0.000 0.776 333 P CB 1.098 32.678 31.700 -0.202 0.000 0.881 334 D N 1.071 121.459 120.400 -0.021 0.000 2.431 334 D HA -0.014 4.630 4.640 0.007 0.000 0.213 334 D C 0.865 177.315 176.300 0.251 0.000 1.130 334 D CA 0.253 54.298 54.000 0.075 0.000 0.834 334 D CB 0.054 40.873 40.800 0.032 0.000 0.985 334 D HN 0.437 nan 8.370 nan 0.000 0.504 335 N N 0.602 119.390 118.700 0.147 0.000 2.268 335 N HA -0.028 4.716 4.740 0.007 0.000 0.204 335 N C -0.053 175.538 175.510 0.135 0.000 1.124 335 N CA -0.188 52.947 53.050 0.142 0.000 0.838 335 N CB -0.025 38.516 38.487 0.090 0.000 0.994 335 N HN -0.067 nan 8.380 nan 0.000 0.489 336 R N -0.257 120.351 120.500 0.181 0.000 3.264 336 R HA -0.101 4.243 4.340 0.007 0.000 0.251 336 R C -2.234 174.163 176.300 0.162 0.000 0.971 336 R CA 0.356 56.584 56.100 0.213 0.000 0.658 336 R CB -1.849 28.509 30.300 0.096 0.000 1.095 336 R HN 0.462 nan 8.270 nan 0.000 0.443 337 P HA 0.002 nan 4.420 nan 0.000 0.271 337 P C -0.571 176.903 177.300 0.291 0.000 1.218 337 P CA -0.116 63.109 63.100 0.209 0.000 0.780 337 P CB 0.550 32.432 31.700 0.303 0.000 0.901 338 N N 1.603 120.439 118.700 0.228 0.000 2.497 338 N HA 0.109 4.853 4.740 0.007 0.000 0.268 338 N C -0.646 175.013 175.510 0.248 0.000 1.171 338 N CA 0.243 53.438 53.050 0.242 0.000 0.948 338 N CB 0.607 39.178 38.487 0.139 0.000 1.069 338 N HN 0.507 nan 8.380 nan 0.000 0.460 339 W N 1.947 123.256 121.300 0.015 0.000 2.864 339 W HA 0.418 5.098 4.660 0.033 0.000 0.343 339 W C -1.128 175.472 176.519 0.136 0.000 1.109 339 W CA -0.498 56.821 57.345 -0.043 0.000 1.192 339 W CB 1.795 31.130 29.460 -0.209 0.000 1.426 339 W HN 0.389 nan 8.180 nan 0.000 0.529 340 N N 2.719 121.402 118.700 -0.029 0.000 2.336 340 N HA 0.219 4.963 4.740 0.007 0.000 0.290 340 N C -1.850 173.737 175.510 0.127 0.000 1.058 340 N CA -0.449 52.666 53.050 0.108 0.000 0.865 340 N CB 2.385 40.841 38.487 -0.052 0.000 1.581 340 N HN 0.509 nan 8.380 nan 0.000 0.480 341 H N -0.370 118.821 119.070 0.201 0.000 2.974 341 H HA 0.442 4.996 4.556 -0.002 0.000 0.366 341 H C -1.302 174.005 175.328 -0.035 0.000 1.155 341 H CA -0.145 55.980 56.048 0.129 0.000 1.186 341 H CB 1.543 31.577 29.762 0.453 0.000 1.799 341 H HN 0.233 nan 8.280 nan 0.000 0.541 342 T N 5.131 119.381 114.554 -0.506 0.000 2.786 342 T HA 0.343 4.697 4.350 0.007 0.000 0.283 342 T C -1.010 173.523 174.700 -0.279 0.000 0.992 342 T CA -0.420 61.523 62.100 -0.263 0.000 0.954 342 T CB -0.026 68.719 68.868 -0.205 0.000 0.934 342 T HN 0.226 nan 8.240 nan 0.000 0.440 343 F N 2.313 122.369 119.950 0.176 0.000 2.422 343 F HA 0.518 5.056 4.527 0.018 0.000 0.333 343 F C 0.489 176.292 175.800 0.006 0.000 1.095 343 F CA -1.307 56.779 58.000 0.143 0.000 1.038 343 F CB 1.266 40.377 39.000 0.184 0.000 1.156 343 F HN 0.290 nan 8.300 nan 0.000 0.483 344 V N 2.821 122.823 119.914 0.146 0.000 2.348 344 V HA 0.443 4.567 4.120 0.007 0.000 0.270 344 V C -0.261 175.784 176.094 -0.082 0.000 1.037 344 V CA -0.696 61.591 62.300 -0.022 0.000 0.872 344 V CB 0.571 32.343 31.823 -0.085 0.000 1.002 344 V HN 0.458 nan 8.190 nan 0.000 0.464 345 I N 5.974 126.397 120.570 -0.244 0.000 2.281 345 I HA 0.804 4.978 4.170 0.007 0.000 0.293 345 I C 0.961 176.830 176.117 -0.413 0.000 1.085 345 I CA 0.871 61.932 61.300 -0.399 0.000 1.257 345 I CB -0.272 37.262 38.000 -0.776 0.000 1.430 345 I HN 1.109 nan 8.210 nan 0.000 0.489 346 G N 8.116 116.790 108.800 -0.210 0.000 2.260 346 G HA2 0.017 3.981 3.960 0.007 0.000 0.250 346 G HA3 0.017 3.981 3.960 0.007 0.000 0.250 346 G C -2.985 171.881 174.900 -0.056 0.000 1.340 346 G CA -0.983 44.035 45.100 -0.135 0.000 1.056 346 G HN 0.312 nan 8.290 nan 0.000 0.471 347 P HA 0.209 nan 4.420 nan 0.000 0.259 347 P C -0.213 177.118 177.300 0.052 0.000 1.155 347 P CA 0.306 63.422 63.100 0.027 0.000 0.759 347 P CB -0.081 31.629 31.700 0.016 0.000 0.753 348 Y N 3.473 123.761 120.300 -0.021 0.000 2.805 348 Y HA -0.120 4.436 4.550 0.010 0.000 0.337 348 Y C 1.338 177.224 175.900 -0.024 0.000 1.252 348 Y CA 1.055 59.146 58.100 -0.015 0.000 1.515 348 Y CB 0.558 39.020 38.460 0.004 0.000 1.305 348 Y HN 0.394 nan 8.280 nan 0.000 0.600 349 K N 1.936 121.922 120.400 -0.690 0.000 2.485 349 K HA 0.135 4.459 4.320 0.007 0.000 0.200 349 K C -0.936 175.239 176.600 -0.709 0.000 1.344 349 K CA 0.525 56.521 56.287 -0.485 0.000 0.948 349 K CB 0.576 32.911 32.500 -0.276 0.000 1.454 349 K HN 0.807 nan 8.250 nan 0.000 0.502 350 D N -1.000 118.791 120.400 -1.015 0.000 2.671 350 D HA 0.095 4.739 4.640 0.007 0.000 0.273 350 D C -0.071 175.830 176.300 -0.664 0.000 1.264 350 D CA -0.607 52.950 54.000 -0.739 0.000 0.788 350 D CB 0.855 41.460 40.800 -0.325 0.000 1.324 350 D HN -0.206 nan 8.370 nan 0.000 0.424 351 K N 0.108 120.260 120.400 -0.415 0.000 2.057 351 K HA -0.028 4.296 4.320 0.007 0.000 0.207 351 K C 1.977 178.129 176.600 -0.747 0.000 1.049 351 K CA 1.658 57.642 56.287 -0.505 0.000 0.931 351 K CB -0.366 31.814 32.500 -0.534 0.000 0.714 351 K HN 0.477 nan 8.250 nan 0.000 0.440 352 A N 1.670 123.846 122.820 -1.073 0.000 1.986 352 A HA -0.173 4.151 4.320 0.007 0.000 0.220 352 A C 2.040 179.311 177.584 -0.523 0.000 1.171 352 A CA 2.167 53.286 52.037 -1.530 0.000 0.640 352 A CB -0.462 18.004 19.000 -0.889 0.000 0.811 352 A HN 0.401 nan 8.150 nan 0.000 0.451 353 S N -1.656 113.869 115.700 -0.292 0.000 2.575 353 S HA 0.343 4.817 4.470 0.007 0.000 0.237 353 S C 0.331 175.038 174.600 0.179 0.000 0.975 353 S CA 0.396 58.589 58.200 -0.012 0.000 0.960 353 S CB -0.210 62.901 63.200 -0.149 0.000 0.822 353 S HN 0.437 nan 8.310 nan 0.000 0.472 354 S N 0.925 116.721 115.700 0.160 0.000 2.594 354 S HA 0.504 4.978 4.470 0.007 0.000 0.322 354 S C 0.835 175.602 174.600 0.279 0.000 1.085 354 S CA -0.823 57.502 58.200 0.208 0.000 1.116 354 S CB -0.007 63.327 63.200 0.223 0.000 0.979 354 S HN 0.417 nan 8.310 nan 0.000 0.465 355 I N 4.281 124.936 120.570 0.141 0.000 2.163 355 I HA -0.204 3.970 4.170 0.007 0.000 0.243 355 I C 2.815 178.831 176.117 -0.169 0.000 1.085 355 I CA 1.212 62.432 61.300 -0.133 0.000 1.347 355 I CB -0.196 37.551 38.000 -0.421 0.000 1.044 355 I HN 0.639 nan 8.210 nan 0.000 0.408 356 R N -0.372 120.082 120.500 -0.076 0.000 2.083 356 R HA -0.250 4.094 4.340 0.007 0.000 0.237 356 R C 2.433 178.781 176.300 0.079 0.000 1.137 356 R CA 2.162 58.238 56.100 -0.040 0.000 0.951 356 R CB -0.593 29.699 30.300 -0.013 0.000 0.851 356 R HN 0.349 nan 8.270 nan 0.000 0.434 357 Y N 1.752 122.104 120.300 0.087 0.000 2.114 357 Y HA -0.264 4.290 4.550 0.007 0.000 0.284 357 Y C 2.306 178.294 175.900 0.146 0.000 1.143 357 Y CA 1.750 59.930 58.100 0.133 0.000 1.135 357 Y CB -0.242 38.359 38.460 0.236 0.000 0.980 357 Y HN 0.080 nan 8.280 nan 0.000 0.499 358 Q N -0.679 119.389 119.800 0.446 0.000 2.077 358 Q HA -0.302 4.042 4.340 0.007 0.000 0.206 358 Q C 2.222 178.281 176.000 0.099 0.000 0.989 358 Q CA 1.889 57.955 55.803 0.439 0.000 0.853 358 Q CB -0.842 28.320 28.738 0.707 0.000 0.907 358 Q HN 0.723 nan 8.270 nan 0.000 0.418 359 W N 2.040 123.099 121.300 -0.400 0.000 2.335 359 W HA -0.218 4.444 4.660 0.004 0.000 0.311 359 W C 0.854 177.219 176.519 -0.256 0.000 1.213 359 W CA 1.666 58.730 57.345 -0.468 0.000 1.274 359 W CB -0.096 29.008 29.460 -0.594 0.000 1.148 359 W HN 0.202 nan 8.180 nan 0.000 0.498 360 D N 0.104 120.479 120.400 -0.042 0.000 2.312 360 D HA -0.103 4.541 4.640 0.007 0.000 0.211 360 D C 1.632 177.818 176.300 -0.190 0.000 0.964 360 D CA 1.072 55.005 54.000 -0.111 0.000 0.877 360 D CB -0.100 40.646 40.800 -0.091 0.000 0.924 360 D HN 0.084 nan 8.370 nan 0.000 0.515 361 K N 0.447 120.704 120.400 -0.238 0.000 2.358 361 K HA 0.105 4.429 4.320 0.007 0.000 0.197 361 K C 1.675 178.210 176.600 -0.109 0.000 1.025 361 K CA -0.080 56.095 56.287 -0.186 0.000 1.104 361 K CB 0.345 32.677 32.500 -0.280 0.000 0.855 361 K HN 0.303 nan 8.250 nan 0.000 0.531 362 R N -0.316 120.058 120.500 -0.210 0.000 2.159 362 R HA -0.123 4.221 4.340 0.007 0.000 0.237 362 R C 0.690 176.808 176.300 -0.304 0.000 1.131 362 R CA 1.368 57.311 56.100 -0.262 0.000 0.982 362 R CB -0.603 29.408 30.300 -0.481 0.000 0.868 362 R HN 0.090 nan 8.270 nan 0.000 0.453 363 Y N 1.192 121.435 120.300 -0.095 0.000 2.490 363 Y HA 0.314 4.869 4.550 0.009 0.000 0.281 363 Y C 0.544 176.414 175.900 -0.050 0.000 1.174 363 Y CA -0.215 57.841 58.100 -0.074 0.000 1.295 363 Y CB 0.327 38.733 38.460 -0.091 0.000 1.062 363 Y HN -0.034 nan 8.280 nan 0.000 0.522 364 I N 3.029 123.632 120.570 0.054 0.000 2.361 364 I HA 0.171 4.345 4.170 0.007 0.000 0.282 364 I C -1.519 174.605 176.117 0.011 0.000 1.075 364 I CA -1.921 59.399 61.300 0.034 0.000 1.205 364 I CB 1.341 39.357 38.000 0.026 0.000 1.406 364 I HN -0.118 nan 8.210 nan 0.000 0.481 365 P HA -0.211 nan 4.420 nan 0.000 0.217 365 P C 1.542 178.811 177.300 -0.051 0.000 1.148 365 P CA 1.489 64.577 63.100 -0.020 0.000 0.834 365 P CB 0.189 31.883 31.700 -0.010 0.000 0.783 366 G N -0.071 108.707 108.800 -0.036 0.000 2.509 366 G HA2 -0.174 3.790 3.960 0.007 0.000 0.218 366 G HA3 -0.174 3.790 3.960 0.007 0.000 0.218 366 G C 1.460 176.316 174.900 -0.073 0.000 1.124 366 G CA 0.323 45.390 45.100 -0.056 0.000 0.776 366 G HN 0.243 nan 8.290 nan 0.000 0.547 367 E N 0.119 120.303 120.200 -0.026 0.000 2.340 367 E HA 0.037 4.391 4.350 0.007 0.000 0.194 367 E C 0.847 177.423 176.600 -0.039 0.000 0.996 367 E CA 0.010 56.436 56.400 0.044 0.000 0.869 367 E CB 0.298 30.086 29.700 0.147 0.000 0.835 367 E HN 0.218 nan 8.360 nan 0.000 0.493 368 V N 2.813 122.651 119.914 -0.126 0.000 2.302 368 V HA 0.036 4.160 4.120 0.007 0.000 0.244 368 V C 0.933 176.648 176.094 -0.632 0.000 1.160 368 V CA 0.594 62.774 62.300 -0.199 0.000 1.127 368 V CB -0.290 31.466 31.823 -0.112 0.000 1.253 368 V HN 0.032 nan 8.190 nan 0.000 0.496 369 K N 2.483 122.285 120.400 -0.997 0.000 2.374 369 K HA 0.241 4.565 4.320 0.007 0.000 0.202 369 K C 0.568 175.981 176.600 -1.977 0.000 1.040 369 K CA 0.068 55.275 56.287 -1.800 0.000 1.085 369 K CB 0.575 31.917 32.500 -1.930 0.000 0.873 369 K HN 0.644 nan 8.250 nan 0.000 0.539 370 W N -1.028 119.846 121.300 -0.709 0.000 4.487 370 W HA 0.219 4.878 4.660 -0.003 0.000 0.172 370 W C -0.332 175.401 176.519 -1.310 0.000 3.458 370 W CA -0.453 56.244 57.345 -1.080 0.000 1.177 370 W CB -0.564 28.697 29.460 -0.332 0.000 2.106 370 W HN -0.168 nan 8.180 nan 0.000 0.360 371 W N 2.440 123.711 121.300 -0.048 0.000 2.381 371 W HA 0.295 4.948 4.660 -0.012 0.000 0.329 371 W C 0.016 176.329 176.519 -0.343 0.000 1.157 371 W CA -0.033 57.140 57.345 -0.287 0.000 1.240 371 W CB 0.547 29.774 29.460 -0.388 0.000 1.199 371 W HN -0.258 nan 8.180 nan 0.000 0.579 372 D N 2.156 122.470 120.400 -0.143 0.000 2.485 372 D HA 0.104 4.748 4.640 0.007 0.000 0.221 372 D C 0.072 176.378 176.300 0.010 0.000 1.112 372 D CA -0.586 53.396 54.000 -0.031 0.000 0.911 372 D CB 0.136 40.949 40.800 0.021 0.000 1.019 372 D HN 0.390 nan 8.370 nan 0.000 0.516 373 W N 2.312 123.700 121.300 0.147 0.000 2.467 373 W HA 0.010 4.676 4.660 0.010 0.000 0.275 373 W C 1.947 178.425 176.519 -0.068 0.000 1.239 373 W CA -0.174 57.226 57.345 0.092 0.000 1.266 373 W CB -0.133 29.341 29.460 0.023 0.000 1.112 373 W HN 0.349 nan 8.180 nan 0.000 0.576 374 N N -0.560 118.160 118.700 0.033 0.000 2.166 374 N HA -0.213 4.531 4.740 0.007 0.000 0.186 374 N C 1.378 176.936 175.510 0.080 0.000 1.019 374 N CA 1.589 54.607 53.050 -0.053 0.000 0.856 374 N CB -0.947 37.477 38.487 -0.107 0.000 0.993 374 N HN 0.321 nan 8.380 nan 0.000 0.426 375 W N 2.435 123.734 121.300 -0.003 0.000 2.381 375 W HA -0.172 4.496 4.660 0.013 0.000 0.301 375 W C 2.570 179.102 176.519 0.022 0.000 1.205 375 W CA 2.377 59.739 57.345 0.028 0.000 1.285 375 W CB -0.535 28.996 29.460 0.117 0.000 1.133 375 W HN 0.077 nan 8.180 nan 0.000 0.521 376 T N -1.385 113.324 114.554 0.259 0.000 2.833 376 T HA -0.240 4.114 4.350 0.007 0.000 0.269 376 T C 1.756 176.420 174.700 -0.060 0.000 1.054 376 T CA 1.821 63.973 62.100 0.087 0.000 1.135 376 T CB -0.684 68.338 68.868 0.257 0.000 0.869 376 T HN 0.292 nan 8.240 nan 0.000 0.466 377 I N 1.897 122.472 120.570 0.008 0.000 2.286 377 I HA -0.137 4.037 4.170 0.007 0.000 0.245 377 I C 3.053 179.108 176.117 -0.102 0.000 1.104 377 I CA 1.582 62.876 61.300 -0.009 0.000 1.397 377 I CB -0.459 37.542 38.000 0.002 0.000 1.072 377 I HN 0.437 nan 8.210 nan 0.000 0.417 378 Q N 0.675 120.381 119.800 -0.156 0.000 2.124 378 Q HA -0.241 4.103 4.340 0.007 0.000 0.202 378 Q C 2.020 177.854 176.000 -0.277 0.000 0.977 378 Q CA 1.281 56.969 55.803 -0.191 0.000 0.850 378 Q CB -0.235 28.389 28.738 -0.192 0.000 0.901 378 Q HN 0.457 nan 8.270 nan 0.000 0.429 379 Q N 0.061 119.587 119.800 -0.457 0.000 2.123 379 Q HA 0.019 4.363 4.340 0.007 0.000 0.199 379 Q C 1.119 176.964 176.000 -0.259 0.000 0.966 379 Q CA 1.149 56.665 55.803 -0.479 0.000 0.845 379 Q CB 0.208 28.422 28.738 -0.873 0.000 0.907 379 Q HN 0.628 nan 8.270 nan 0.000 0.439 380 N N -1.101 117.463 118.700 -0.226 0.000 2.193 380 N HA 0.173 4.917 4.740 0.007 0.000 0.210 380 N C 0.181 175.609 175.510 -0.136 0.000 1.215 380 N CA 0.809 53.759 53.050 -0.166 0.000 0.901 380 N CB 2.083 40.391 38.487 -0.298 0.000 1.060 380 N HN 0.154 nan 8.380 nan 0.000 0.508 381 G N 1.642 110.374 108.800 -0.113 0.000 2.784 381 G HA2 -0.178 3.786 3.960 0.007 0.000 0.686 381 G HA3 -0.178 3.786 3.960 0.007 0.000 0.686 381 G C 0.309 175.193 174.900 -0.027 0.000 1.156 381 G CA -0.439 44.624 45.100 -0.061 0.000 0.757 381 G HN 0.081 nan 8.290 nan 0.000 0.642 382 L N 2.336 123.573 121.223 0.023 0.000 1.971 382 L HA -0.076 4.268 4.340 0.007 0.000 0.215 382 L C 3.135 180.047 176.870 0.071 0.000 1.072 382 L CA 3.753 58.651 54.840 0.096 0.000 0.758 382 L CB -1.005 41.119 42.059 0.108 0.000 0.889 382 L HN 1.502 nan 8.230 nan 0.000 0.433 383 S N -2.801 112.913 115.700 0.023 0.000 2.419 383 S HA -0.170 4.304 4.470 0.007 0.000 0.233 383 S C 1.813 176.381 174.600 -0.054 0.000 1.016 383 S CA 1.406 59.602 58.200 -0.007 0.000 0.974 383 S CB -1.211 61.984 63.200 -0.009 0.000 0.786 383 S HN 0.573 nan 8.310 nan 0.000 0.492 384 T N 2.592 117.099 114.554 -0.078 0.000 2.777 384 T HA 0.060 4.414 4.350 0.007 0.000 0.266 384 T C 1.844 176.418 174.700 -0.210 0.000 1.040 384 T CA 1.459 63.474 62.100 -0.141 0.000 1.141 384 T CB -0.302 68.460 68.868 -0.177 0.000 0.868 384 T HN 0.265 nan 8.240 nan 0.000 0.444 385 M N 1.246 120.732 119.600 -0.189 0.000 2.132 385 M HA 0.013 4.497 4.480 0.007 0.000 0.263 385 M C 2.311 178.465 176.300 -0.244 0.000 1.065 385 M CA 1.308 56.503 55.300 -0.176 0.000 1.122 385 M CB -1.282 31.379 32.600 0.101 0.000 1.365 385 M HN 0.310 nan 8.290 nan 0.000 0.411 386 Q N 0.149 119.832 119.800 -0.196 0.000 2.061 386 Q HA -0.192 4.152 4.340 0.007 0.000 0.204 386 Q C 1.843 177.707 176.000 -0.227 0.000 0.984 386 Q CA 1.546 57.186 55.803 -0.272 0.000 0.846 386 Q CB -0.204 28.465 28.738 -0.116 0.000 0.902 386 Q HN 0.514 nan 8.270 nan 0.000 0.421 387 N N 0.456 119.068 118.700 -0.148 0.000 2.188 387 N HA -0.146 4.598 4.740 0.007 0.000 0.184 387 N C 1.304 176.749 175.510 -0.108 0.000 1.018 387 N CA 0.887 53.868 53.050 -0.115 0.000 0.858 387 N CB -0.500 37.934 38.487 -0.088 0.000 0.989 387 N HN 0.319 nan 8.380 nan 0.000 0.426 388 N N 1.239 119.879 118.700 -0.099 0.000 2.080 388 N HA -0.071 4.673 4.740 0.007 0.000 0.189 388 N C 1.612 177.075 175.510 -0.079 0.000 1.036 388 N CA 0.770 53.802 53.050 -0.029 0.000 0.846 388 N CB -0.066 38.499 38.487 0.131 0.000 1.015 388 N HN 0.158 nan 8.380 nan 0.000 0.423 389 L N 0.880 121.995 121.223 -0.180 0.000 2.131 389 L HA -0.067 4.277 4.340 0.007 0.000 0.210 389 L C 2.724 179.446 176.870 -0.247 0.000 1.092 389 L CA 1.051 55.730 54.840 -0.269 0.000 0.759 389 L CB -0.502 41.252 42.059 -0.510 0.000 0.903 389 L HN 0.207 nan 8.230 nan 0.000 0.435 390 A N 0.309 122.992 122.820 -0.229 0.000 1.972 390 A HA -0.169 4.155 4.320 0.007 0.000 0.219 390 A C 2.399 179.920 177.584 -0.104 0.000 1.169 390 A CA 1.280 53.214 52.037 -0.172 0.000 0.635 390 A CB -0.338 18.572 19.000 -0.151 0.000 0.810 390 A HN 0.366 nan 8.150 nan 0.000 0.446 391 R N -0.825 119.626 120.500 -0.081 0.000 2.075 391 R HA 0.004 4.348 4.340 0.007 0.000 0.226 391 R C 1.991 178.285 176.300 -0.011 0.000 1.114 391 R CA 1.169 57.249 56.100 -0.034 0.000 0.972 391 R CB -0.616 29.671 30.300 -0.022 0.000 0.869 391 R HN 0.337 nan 8.270 nan 0.000 0.437 392 V N 2.001 121.892 119.914 -0.038 0.000 2.324 392 V HA -0.227 3.897 4.120 0.007 0.000 0.250 392 V C 2.016 178.102 176.094 -0.012 0.000 1.060 392 V CA 1.704 63.986 62.300 -0.029 0.000 1.042 392 V CB -0.399 31.374 31.823 -0.083 0.000 0.650 392 V HN 0.311 nan 8.190 nan 0.000 0.450 393 L N -0.546 120.633 121.223 -0.073 0.000 2.611 393 L HA 0.177 4.521 4.340 0.007 0.000 0.229 393 L C 1.226 178.071 176.870 -0.042 0.000 1.137 393 L CA -0.098 54.693 54.840 -0.082 0.000 0.901 393 L CB -0.287 41.684 42.059 -0.146 0.000 1.098 393 L HN 0.191 nan 8.230 nan 0.000 0.456 394 R N 3.096 123.593 120.500 -0.004 0.000 2.458 394 R HA 0.092 4.436 4.340 0.007 0.000 0.303 394 R C -2.041 174.283 176.300 0.040 0.000 1.013 394 R CA -1.316 54.791 56.100 0.011 0.000 1.026 394 R CB 0.449 30.765 30.300 0.027 0.000 0.948 394 R HN -0.097 nan 8.270 nan 0.000 0.417 395 P HA -0.038 nan 4.420 nan 0.000 0.263 395 P C -0.889 176.452 177.300 0.069 0.000 1.195 395 P CA 0.093 63.215 63.100 0.036 0.000 0.762 395 P CB 0.787 32.497 31.700 0.016 0.000 0.799 396 V N 6.134 126.114 119.914 0.111 0.000 2.398 396 V HA 0.388 4.512 4.120 0.007 0.000 0.286 396 V C 0.710 176.877 176.094 0.122 0.000 1.026 396 V CA -0.478 61.901 62.300 0.132 0.000 0.868 396 V CB 1.198 33.150 31.823 0.215 0.000 0.982 396 V HN 0.468 nan 8.190 nan 0.000 0.443 397 R N 3.242 123.796 120.500 0.090 0.000 2.513 397 R HA 0.778 5.122 4.340 0.007 0.000 0.301 397 R C -0.592 175.751 176.300 0.071 0.000 0.968 397 R CA -0.523 55.627 56.100 0.082 0.000 0.872 397 R CB 2.301 32.632 30.300 0.052 0.000 1.177 397 R HN 0.768 nan 8.270 nan 0.000 0.444 398 A N 1.742 124.613 122.820 0.085 0.000 2.306 398 A HA 0.646 4.970 4.320 0.007 0.000 0.314 398 A C 0.290 177.896 177.584 0.036 0.000 1.164 398 A CA -0.535 51.531 52.037 0.048 0.000 0.822 398 A CB 1.142 20.164 19.000 0.038 0.000 1.130 398 A HN 0.778 nan 8.150 nan 0.000 0.496 399 G N 1.025 109.841 108.800 0.027 0.000 2.403 399 G HA2 0.499 4.463 3.960 0.007 0.000 0.259 399 G HA3 0.499 4.463 3.960 0.007 0.000 0.259 399 G C -0.355 174.585 174.900 0.067 0.000 1.244 399 G CA -0.262 44.864 45.100 0.044 0.000 0.849 399 G HN 0.518 nan 8.290 nan 0.000 0.532 400 I N 2.754 123.380 120.570 0.093 0.000 2.411 400 I HA 0.321 4.495 4.170 0.007 0.000 0.284 400 I C 0.551 176.799 176.117 0.219 0.000 1.012 400 I CA -0.385 60.991 61.300 0.126 0.000 1.119 400 I CB 0.864 38.841 38.000 -0.037 0.000 1.261 400 I HN 0.620 nan 8.210 nan 0.000 0.448 401 T N 1.928 116.549 114.554 0.112 0.000 2.910 401 T HA 0.995 5.349 4.350 0.007 0.000 0.287 401 T C -0.015 174.464 174.700 -0.369 0.000 1.050 401 T CA -0.627 61.340 62.100 -0.221 0.000 1.011 401 T CB 2.961 71.763 68.868 -0.110 0.000 1.195 401 T HN 0.902 nan 8.240 nan 0.000 0.540 402 G N 0.048 108.424 108.800 -0.706 0.000 2.345 402 G HA2 0.413 4.377 3.960 0.007 0.000 0.285 402 G HA3 0.413 4.377 3.960 0.007 0.000 0.285 402 G C -2.324 172.525 174.900 -0.085 0.000 1.297 402 G CA -0.761 44.189 45.100 -0.249 0.000 0.875 402 G HN 0.798 nan 8.290 nan 0.000 0.506 403 D N -0.374 120.207 120.400 0.302 0.000 2.252 403 D HA 0.683 5.327 4.640 0.007 0.000 0.245 403 D C -1.218 175.394 176.300 0.521 0.000 1.009 403 D CA -0.058 54.167 54.000 0.376 0.000 0.870 403 D CB 2.451 43.352 40.800 0.170 0.000 1.251 403 D HN 0.312 nan 8.370 nan 0.000 0.460 404 F N 1.115 121.204 119.950 0.230 0.000 2.522 404 F HA 0.539 5.070 4.527 0.007 0.000 0.324 404 F C -0.660 174.999 175.800 -0.234 0.000 1.077 404 F CA -0.404 57.559 58.000 -0.062 0.000 0.944 404 F CB 1.558 40.437 39.000 -0.202 0.000 1.175 404 F HN 0.273 nan 8.300 nan 0.000 0.468 405 S N 3.761 118.716 115.700 -1.241 0.000 2.535 405 S HA 0.914 5.388 4.470 0.007 0.000 0.272 405 S C -1.557 172.440 174.600 -1.005 0.000 1.149 405 S CA -0.283 57.418 58.200 -0.831 0.000 0.888 405 S CB 1.139 64.111 63.200 -0.380 0.000 1.110 405 S HN 1.495 nan 8.310 nan 0.000 0.463 406 A N 1.775 124.280 122.820 -0.526 0.000 2.587 406 A HA 0.905 5.229 4.320 0.007 0.000 0.293 406 A C -1.273 176.268 177.584 -0.072 0.000 1.087 406 A CA -0.721 51.154 52.037 -0.269 0.000 0.692 406 A CB 1.707 20.645 19.000 -0.104 0.000 1.291 406 A HN 0.852 nan 8.150 nan 0.000 0.407 407 E N 0.138 120.327 120.200 -0.018 0.000 2.321 407 E HA 0.607 4.961 4.350 0.007 0.000 0.278 407 E C -1.073 175.561 176.600 0.056 0.000 0.902 407 E CA -0.493 55.920 56.400 0.022 0.000 0.758 407 E CB 2.363 32.056 29.700 -0.013 0.000 1.213 407 E HN 0.891 nan 8.360 nan 0.000 0.426 408 S N 2.141 117.906 115.700 0.108 0.000 2.651 408 S HA 0.651 5.125 4.470 0.007 0.000 0.279 408 S C -1.057 173.633 174.600 0.150 0.000 1.148 408 S CA -1.010 57.272 58.200 0.136 0.000 0.837 408 S CB 2.097 65.416 63.200 0.199 0.000 1.138 408 S HN 0.335 nan 8.310 nan 0.000 0.478 409 Q N 0.388 120.242 119.800 0.091 0.000 2.323 409 Q HA 0.784 5.128 4.340 0.007 0.000 0.271 409 Q C -1.337 174.779 176.000 0.193 0.000 1.048 409 Q CA -0.475 55.300 55.803 -0.046 0.000 0.792 409 Q CB 1.946 30.320 28.738 -0.607 0.000 1.280 409 Q HN 0.714 nan 8.270 nan 0.000 0.441 410 F N -0.519 119.610 119.950 0.299 0.000 2.645 410 F HA 0.969 5.500 4.527 0.007 0.000 0.310 410 F C -1.097 174.989 175.800 0.477 0.000 1.102 410 F CA -1.667 56.583 58.000 0.418 0.000 0.952 410 F CB 0.890 40.067 39.000 0.296 0.000 1.326 410 F HN 0.488 nan 8.300 nan 0.000 0.456 411 A N 1.119 124.229 122.820 0.483 0.000 2.306 411 A HA 0.767 5.091 4.320 0.007 0.000 0.314 411 A C 0.370 178.178 177.584 0.374 0.000 1.164 411 A CA -0.178 51.936 52.037 0.129 0.000 0.822 411 A CB 0.341 19.212 19.000 -0.215 0.000 1.130 411 A HN 1.410 nan 8.150 nan 0.000 0.496 412 G N 0.821 109.793 108.800 0.288 0.000 2.611 412 G HA2 0.344 4.308 3.960 0.007 0.000 0.273 412 G HA3 0.344 4.308 3.960 0.007 0.000 0.273 412 G C -0.054 174.967 174.900 0.202 0.000 1.305 412 G CA -0.650 44.664 45.100 0.358 0.000 1.010 412 G HN 0.762 nan 8.290 nan 0.000 0.509 413 N N -0.765 118.033 118.700 0.164 0.000 2.482 413 N HA 0.106 4.850 4.740 0.007 0.000 0.260 413 N C 0.313 175.861 175.510 0.064 0.000 1.236 413 N CA -0.139 52.977 53.050 0.110 0.000 0.938 413 N CB 1.037 39.578 38.487 0.090 0.000 1.128 413 N HN 0.273 nan 8.380 nan 0.000 0.448 414 I N 1.417 122.017 120.570 0.050 0.000 2.598 414 I HA -0.033 4.141 4.170 0.007 0.000 0.284 414 I C 0.753 176.876 176.117 0.010 0.000 1.140 414 I CA 0.522 61.832 61.300 0.017 0.000 1.420 414 I CB 0.180 38.193 38.000 0.022 0.000 1.387 414 I HN 0.215 nan 8.210 nan 0.000 0.553 415 E N 7.362 127.553 120.200 -0.014 0.000 2.207 415 E HA 0.679 5.033 4.350 0.007 0.000 0.270 415 E C -0.825 175.749 176.600 -0.044 0.000 0.927 415 E CA -0.866 55.523 56.400 -0.019 0.000 0.799 415 E CB 2.853 32.540 29.700 -0.022 0.000 1.172 415 E HN 0.509 nan 8.360 nan 0.000 0.404 416 I N -1.982 118.566 120.570 -0.036 0.000 2.730 416 I HA 0.728 4.902 4.170 0.007 0.000 0.298 416 I C 0.095 176.184 176.117 -0.047 0.000 1.089 416 I CA -0.907 60.363 61.300 -0.049 0.000 1.041 416 I CB 2.061 40.049 38.000 -0.019 0.000 1.235 416 I HN 0.529 nan 8.210 nan 0.000 0.423 417 G N 2.503 111.262 108.800 -0.069 0.000 2.568 417 G HA2 0.729 4.693 3.960 0.007 0.000 0.293 417 G HA3 0.729 4.693 3.960 0.007 0.000 0.293 417 G C -0.557 174.341 174.900 -0.003 0.000 1.347 417 G CA -0.651 44.422 45.100 -0.046 0.000 1.039 417 G HN 1.017 nan 8.290 nan 0.000 0.523 418 A N 0.454 123.285 122.820 0.018 0.000 2.371 418 A HA 0.635 4.959 4.320 0.007 0.000 0.257 418 A C -1.866 175.763 177.584 0.074 0.000 1.089 418 A CA -0.998 51.063 52.037 0.040 0.000 0.794 418 A CB -0.000 19.022 19.000 0.037 0.000 1.029 418 A HN 0.487 nan 8.150 nan 0.000 0.488 419 P HA 0.224 nan 4.420 nan 0.000 0.268 419 P C -0.779 176.582 177.300 0.101 0.000 1.205 419 P CA 0.138 63.295 63.100 0.096 0.000 0.771 419 P CB 0.598 32.335 31.700 0.062 0.000 0.858 420 V N 5.038 125.028 119.914 0.126 0.000 2.495 420 V HA 0.316 4.440 4.120 0.007 0.000 0.298 420 V C -2.220 173.885 176.094 0.019 0.000 1.031 420 V CA -2.371 59.975 62.300 0.078 0.000 0.871 420 V CB 1.544 33.424 31.823 0.094 0.000 0.988 420 V HN 0.449 nan 8.190 nan 0.000 0.432 421 P HA 0.157 nan 4.420 nan 0.000 0.268 421 P C -0.165 177.102 177.300 -0.055 0.000 1.204 421 P CA -0.004 63.083 63.100 -0.021 0.000 0.768 421 P CB 0.401 32.092 31.700 -0.016 0.000 0.842 422 L N 1.815 123.000 121.223 -0.063 0.000 2.483 422 L HA 0.222 4.566 4.340 0.007 0.000 0.276 422 L C 1.119 177.942 176.870 -0.079 0.000 1.213 422 L CA -0.048 54.737 54.840 -0.091 0.000 0.843 422 L CB 0.002 42.015 42.059 -0.077 0.000 1.107 422 L HN 0.421 nan 8.230 nan 0.000 0.487 442 R N 4.759 125.241 120.500 -0.031 0.000 2.338 442 R HA 0.782 5.126 4.340 0.007 0.000 0.317 442 R C -1.508 174.809 176.300 0.029 0.000 0.968 442 R CA -0.619 55.480 56.100 -0.000 0.000 0.849 442 R CB 0.973 31.269 30.300 -0.006 0.000 1.128 442 R HN 0.691 nan 8.270 nan 0.000 0.448 443 L N 4.253 125.498 121.223 0.037 0.000 2.275 443 L HA 0.351 4.695 4.340 0.007 0.000 0.288 443 L C -0.097 176.809 176.870 0.059 0.000 1.046 443 L CA -0.542 54.330 54.840 0.053 0.000 0.805 443 L CB 1.690 43.775 42.059 0.043 0.000 1.193 443 L HN 0.589 nan 8.230 nan 0.000 0.426 444 E N 6.383 126.639 120.200 0.094 0.000 2.546 444 E HA 0.421 4.775 4.350 0.007 0.000 0.227 444 E C -0.695 175.967 176.600 0.103 0.000 1.009 444 E CA -0.025 56.435 56.400 0.100 0.000 0.813 444 E CB 1.418 31.193 29.700 0.125 0.000 1.269 444 E HN 0.478 nan 8.360 nan 0.000 0.432 445 I N 3.347 123.948 120.570 0.052 0.000 2.560 445 I HA 0.180 4.354 4.170 0.007 0.000 0.278 445 I C -2.298 173.821 176.117 0.003 0.000 1.089 445 I CA -1.848 59.463 61.300 0.019 0.000 1.086 445 I CB 1.906 39.904 38.000 -0.003 0.000 1.202 445 I HN -0.018 nan 8.210 nan 0.000 0.471 446 P HA 0.313 nan 4.420 nan 0.000 0.271 446 P C -0.980 176.304 177.300 -0.027 0.000 1.216 446 P CA -0.026 63.070 63.100 -0.007 0.000 0.771 446 P CB 1.349 33.046 31.700 -0.004 0.000 0.864 447 L N 2.593 123.803 121.223 -0.023 0.000 2.406 447 L HA 0.336 4.680 4.340 0.007 0.000 0.272 447 L C 0.138 176.995 176.870 -0.022 0.000 0.980 447 L CA -0.533 54.287 54.840 -0.034 0.000 0.831 447 L CB 2.313 44.356 42.059 -0.026 0.000 1.253 447 L HN 0.344 nan 8.230 nan 0.000 0.406 448 D N 2.591 122.973 120.400 -0.029 0.000 2.443 448 D HA 0.281 4.925 4.640 0.007 0.000 0.221 448 D C 0.761 177.057 176.300 -0.007 0.000 1.097 448 D CA -0.053 53.938 54.000 -0.016 0.000 0.865 448 D CB 2.139 42.928 40.800 -0.019 0.000 1.034 448 D HN 0.681 nan 8.370 nan 0.000 0.511 449 A N 4.182 127.005 122.820 0.005 0.000 1.917 449 A HA -0.254 4.070 4.320 0.007 0.000 0.219 449 A C 1.976 179.574 177.584 0.024 0.000 1.182 449 A CA 1.491 53.539 52.037 0.020 0.000 0.633 449 A CB -0.290 18.724 19.000 0.023 0.000 0.819 449 A HN 0.701 nan 8.150 nan 0.000 0.448 450 Q N -1.138 118.672 119.800 0.016 0.000 2.020 450 Q HA -0.212 4.132 4.340 0.007 0.000 0.202 450 Q C 2.241 178.252 176.000 0.018 0.000 0.982 450 Q CA 1.669 57.482 55.803 0.017 0.000 0.838 450 Q CB -0.196 28.548 28.738 0.010 0.000 0.899 450 Q HN 0.825 nan 8.270 nan 0.000 0.423 451 E N 0.501 120.706 120.200 0.008 0.000 2.077 451 E HA -0.196 4.158 4.350 0.007 0.000 0.193 451 E C 2.023 178.635 176.600 0.019 0.000 0.989 451 E CA 0.715 57.118 56.400 0.005 0.000 0.800 451 E CB -0.002 29.689 29.700 -0.013 0.000 0.746 451 E HN 0.286 nan 8.360 nan 0.000 0.452 452 L N 0.175 121.410 121.223 0.019 0.000 2.046 452 L HA -0.192 4.152 4.340 0.007 0.000 0.208 452 L C 2.755 179.707 176.870 0.137 0.000 1.077 452 L CA 1.229 56.104 54.840 0.058 0.000 0.747 452 L CB -0.457 41.621 42.059 0.031 0.000 0.896 452 L HN 0.121 nan 8.230 nan 0.000 0.432 453 S N -0.098 115.657 115.700 0.092 0.000 2.382 453 S HA -0.147 4.327 4.470 0.007 0.000 0.228 453 S C 2.003 176.643 174.600 0.066 0.000 1.027 453 S CA 1.360 59.609 58.200 0.082 0.000 0.991 453 S CB -0.469 62.762 63.200 0.052 0.000 0.823 453 S HN 0.552 nan 8.310 nan 0.000 0.469 454 G N 0.699 109.531 108.800 0.053 0.000 2.470 454 G HA2 -0.027 3.937 3.960 0.007 0.000 0.220 454 G HA3 -0.027 3.937 3.960 0.007 0.000 0.220 454 G C 1.156 176.089 174.900 0.055 0.000 1.121 454 G CA 0.483 45.606 45.100 0.040 0.000 0.766 454 G HN 0.546 nan 8.290 nan 0.000 0.553 455 L N -0.140 121.145 121.223 0.104 0.000 2.607 455 L HA 0.308 4.652 4.340 0.007 0.000 0.228 455 L C 1.877 178.844 176.870 0.162 0.000 1.123 455 L CA 0.419 55.354 54.840 0.159 0.000 0.890 455 L CB 0.245 42.434 42.059 0.216 0.000 1.103 455 L HN 0.330 nan 8.230 nan 0.000 0.468 456 G N -0.140 108.704 108.800 0.074 0.000 2.157 456 G HA2 -0.273 3.691 3.960 0.007 0.000 0.239 456 G HA3 -0.273 3.691 3.960 0.007 0.000 0.239 456 G C -0.100 174.657 174.900 -0.238 0.000 0.982 456 G CA -0.539 44.501 45.100 -0.101 0.000 0.650 456 G HN 0.166 nan 8.290 nan 0.000 0.527 457 F N 1.696 121.666 119.950 0.033 0.000 2.402 457 F HA 0.577 5.108 4.527 0.007 0.000 0.355 457 F C 0.322 176.164 175.800 0.070 0.000 1.123 457 F CA -1.158 56.883 58.000 0.068 0.000 1.021 457 F CB 1.306 40.298 39.000 -0.013 0.000 1.160 457 F HN -0.096 nan 8.300 nan 0.000 0.451 458 N N 2.493 121.328 118.700 0.225 0.000 2.362 458 N HA 0.275 5.019 4.740 0.007 0.000 0.299 458 N C -0.642 174.959 175.510 0.153 0.000 1.170 458 N CA -0.652 52.485 53.050 0.146 0.000 0.825 458 N CB 1.434 39.970 38.487 0.081 0.000 1.299 458 N HN 0.498 nan 8.380 nan 0.000 0.502 459 N N -0.262 118.503 118.700 0.108 0.000 2.688 459 N HA -0.149 4.595 4.740 0.007 0.000 0.258 459 N C -1.022 174.565 175.510 0.129 0.000 1.016 459 N CA 0.449 53.556 53.050 0.094 0.000 0.747 459 N CB -1.033 37.496 38.487 0.070 0.000 0.895 459 N HN 0.212 nan 8.380 nan 0.000 0.543 460 V N 0.726 120.718 119.914 0.131 0.000 2.407 460 V HA 0.577 4.701 4.120 0.007 0.000 0.278 460 V C 0.639 176.787 176.094 0.089 0.000 1.037 460 V CA -0.322 62.064 62.300 0.142 0.000 0.900 460 V CB 1.760 33.646 31.823 0.105 0.000 0.983 460 V HN 0.535 nan 8.190 nan 0.000 0.459 461 S N 5.320 121.077 115.700 0.095 0.000 2.564 461 S HA 0.816 5.290 4.470 0.007 0.000 0.274 461 S C -1.307 173.330 174.600 0.062 0.000 1.124 461 S CA -0.874 57.364 58.200 0.064 0.000 0.869 461 S CB 1.786 65.021 63.200 0.059 0.000 1.105 461 S HN 0.432 nan 8.310 nan 0.000 0.472 462 L N 1.936 123.186 121.223 0.044 0.000 2.349 462 L HA 0.677 5.021 4.340 0.007 0.000 0.278 462 L C -0.435 176.462 176.870 0.045 0.000 0.996 462 L CA -0.217 54.649 54.840 0.042 0.000 0.825 462 L CB 2.106 44.179 42.059 0.025 0.000 1.243 462 L HN 0.789 nan 8.230 nan 0.000 0.412 463 S N 1.727 117.459 115.700 0.053 0.000 2.566 463 S HA 0.702 5.176 4.470 0.007 0.000 0.298 463 S C -0.729 173.912 174.600 0.068 0.000 1.083 463 S CA -0.564 57.669 58.200 0.056 0.000 0.978 463 S CB 2.467 65.698 63.200 0.052 0.000 1.073 463 S HN 0.218 nan 8.310 nan 0.000 0.491 464 V N 2.935 122.897 119.914 0.081 0.000 2.378 464 V HA 0.728 4.852 4.120 0.007 0.000 0.288 464 V C -0.069 176.109 176.094 0.139 0.000 1.016 464 V CA -0.552 61.822 62.300 0.123 0.000 0.840 464 V CB 1.007 32.906 31.823 0.127 0.000 0.994 464 V HN 1.053 nan 8.190 nan 0.000 0.431 465 T N 3.182 117.809 114.554 0.122 0.000 2.894 465 T HA 0.621 4.975 4.350 0.007 0.000 0.309 465 T C -3.228 171.410 174.700 -0.104 0.000 1.208 465 T CA -2.152 59.971 62.100 0.038 0.000 1.016 465 T CB 2.437 71.311 68.868 0.011 0.000 1.192 465 T HN 0.371 nan 8.240 nan 0.000 0.491 466 P HA 0.278 nan 4.420 nan 0.000 0.264 466 P C 0.396 177.561 177.300 -0.226 0.000 1.183 466 P CA -0.022 62.806 63.100 -0.453 0.000 0.763 466 P CB 0.076 31.577 31.700 -0.331 0.000 0.807 467 A N 0.000 122.698 122.820 -0.203 0.000 2.254 467 A HA 0.000 4.324 4.320 0.007 0.000 0.244 467 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 467 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 467 A HN 0.000 nan 8.150 nan 0.000 0.486