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 1qf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.093 176.117 -0.040 0.000 1.063 1 I CA 0.000 61.225 61.300 -0.125 0.000 1.566 1 I CB 0.000 37.747 38.000 -0.422 0.000 1.214 2 T N 4.372 118.901 114.554 -0.041 0.000 2.806 2 T HA 0.824 5.174 4.350 0.000 0.000 0.290 2 T C 0.210 174.899 174.700 -0.018 0.000 0.966 2 T CA 0.108 62.201 62.100 -0.011 0.000 1.060 2 T CB 1.165 70.027 68.868 -0.009 0.000 0.927 2 T HN 0.943 nan 8.240 nan 0.000 0.485 3 G N 1.769 110.573 108.800 0.007 0.000 2.494 3 G HA2 0.503 4.463 3.960 0.000 0.000 0.308 3 G HA3 0.503 4.463 3.960 0.000 0.000 0.308 3 G C -1.221 173.712 174.900 0.056 0.000 1.263 3 G CA -0.691 44.417 45.100 0.014 0.000 0.840 3 G HN 0.557 nan 8.290 nan 0.000 0.479 4 T N 1.410 116.026 114.554 0.103 0.000 2.767 4 T HA 0.590 4.940 4.350 0.000 0.000 0.284 4 T C 0.275 175.069 174.700 0.157 0.000 0.973 4 T CA -0.091 62.090 62.100 0.134 0.000 0.996 4 T CB 1.283 70.262 68.868 0.186 0.000 0.927 4 T HN 0.484 nan 8.240 nan 0.000 0.456 5 S N 2.625 118.391 115.700 0.111 0.000 2.549 5 S HA 0.506 4.976 4.470 0.000 0.000 0.279 5 S C 0.539 175.214 174.600 0.124 0.000 1.321 5 S CA -0.374 57.889 58.200 0.105 0.000 1.054 5 S CB 0.882 64.116 63.200 0.057 0.000 0.899 5 S HN 0.819 nan 8.310 nan 0.000 0.497 6 T N 1.501 116.142 114.554 0.146 0.000 2.671 6 T HA 0.590 4.940 4.350 0.000 0.000 0.300 6 T C -1.806 172.961 174.700 0.112 0.000 1.238 6 T CA -0.506 61.677 62.100 0.139 0.000 1.020 6 T CB 0.955 69.947 68.868 0.206 0.000 1.503 6 T HN 0.296 nan 8.240 nan 0.000 0.497 7 V N 1.604 121.567 119.914 0.083 0.000 2.525 7 V HA 0.765 4.885 4.120 0.000 0.000 0.299 7 V C 0.800 176.916 176.094 0.037 0.000 1.034 7 V CA -0.320 62.014 62.300 0.056 0.000 0.863 7 V CB 1.220 33.066 31.823 0.037 0.000 0.999 7 V HN 1.099 nan 8.190 nan 0.000 0.423 8 G N 2.211 111.039 108.800 0.046 0.000 2.613 8 G HA2 0.723 4.683 3.960 0.000 0.000 0.303 8 G HA3 0.723 4.683 3.960 0.000 0.000 0.303 8 G C -1.220 173.699 174.900 0.032 0.000 1.312 8 G CA -0.715 44.424 45.100 0.066 0.000 1.036 8 G HN 0.769 nan 8.290 nan 0.000 0.513 9 V N -0.884 119.061 119.914 0.053 0.000 2.841 9 V HA 0.932 5.052 4.120 0.000 0.000 0.310 9 V C 0.112 176.040 176.094 -0.277 0.000 1.090 9 V CA 0.537 62.803 62.300 -0.057 0.000 0.930 9 V CB 1.735 33.588 31.823 0.050 0.000 1.014 9 V HN 1.520 nan 8.190 nan 0.000 0.425 10 G N 4.458 112.963 108.800 -0.492 0.000 2.682 10 G HA2 0.675 4.635 3.960 0.000 0.000 0.303 10 G HA3 0.675 4.635 3.960 0.000 0.000 0.303 10 G C -1.738 172.771 174.900 -0.652 0.000 1.341 10 G CA -0.982 43.618 45.100 -0.832 0.000 0.784 10 G HN 0.844 nan 8.290 nan 0.000 0.497 11 R N -0.426 119.788 120.500 -0.478 0.000 2.513 11 R HA 0.596 4.936 4.340 0.000 0.000 0.301 11 R C 0.476 176.674 176.300 -0.170 0.000 0.968 11 R CA -0.216 55.776 56.100 -0.181 0.000 0.872 11 R CB 1.461 31.802 30.300 0.068 0.000 1.177 11 R HN 0.850 nan 8.270 nan 0.000 0.444 12 G N 1.027 109.720 108.800 -0.179 0.000 2.563 12 G HA2 0.138 4.098 3.960 0.000 0.000 0.283 12 G HA3 0.138 4.098 3.960 0.000 0.000 0.283 12 G C 0.874 175.724 174.900 -0.083 0.000 1.309 12 G CA -0.586 44.407 45.100 -0.178 0.000 1.022 12 G HN 0.423 nan 8.290 nan 0.000 0.501 13 V N 0.013 119.887 119.914 -0.066 0.000 2.380 13 V HA -0.162 3.958 4.120 0.000 0.000 0.251 13 V C 2.510 178.613 176.094 0.015 0.000 1.063 13 V CA 1.474 63.767 62.300 -0.012 0.000 1.055 13 V CB -0.599 31.224 31.823 0.001 0.000 0.657 13 V HN 0.470 nan 8.190 nan 0.000 0.455 14 L N 0.180 121.411 121.223 0.013 0.000 2.612 14 L HA 0.297 4.637 4.340 0.000 0.000 0.230 14 L C 1.702 178.580 176.870 0.014 0.000 1.140 14 L CA 0.761 55.613 54.840 0.021 0.000 0.896 14 L CB -0.627 41.448 42.059 0.026 0.000 1.065 14 L HN 0.563 nan 8.230 nan 0.000 0.447 15 G N 0.606 109.412 108.800 0.010 0.000 2.159 15 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 15 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 15 G C -0.024 174.884 174.900 0.013 0.000 0.977 15 G CA 0.294 45.407 45.100 0.023 0.000 0.652 15 G HN 0.555 nan 8.290 nan 0.000 0.531 16 D N 0.133 120.520 120.400 -0.021 0.000 2.255 16 D HA 0.431 5.071 4.640 0.000 0.000 0.249 16 D C 0.203 176.457 176.300 -0.077 0.000 1.078 16 D CA -0.408 53.566 54.000 -0.043 0.000 0.896 16 D CB 1.191 41.953 40.800 -0.062 0.000 1.194 16 D HN 0.421 nan 8.370 nan 0.000 0.429 17 Q N 1.107 120.880 119.800 -0.045 0.000 2.261 17 Q HA 0.274 4.614 4.340 0.000 0.000 0.252 17 Q C -0.580 175.330 176.000 -0.150 0.000 0.915 17 Q CA -0.615 55.161 55.803 -0.045 0.000 0.915 17 Q CB 0.740 29.523 28.738 0.076 0.000 1.204 17 Q HN 0.544 nan 8.270 nan 0.000 0.421 18 K N 2.235 122.495 120.400 -0.233 0.000 2.536 18 K HA 0.439 4.759 4.320 0.000 0.000 0.269 18 K C -1.271 175.202 176.600 -0.212 0.000 0.965 18 K CA -0.998 55.103 56.287 -0.310 0.000 0.860 18 K CB 1.040 33.116 32.500 -0.708 0.000 1.423 18 K HN 0.425 nan 8.250 nan 0.000 0.438 19 N N 1.643 120.284 118.700 -0.099 0.000 2.498 19 N HA 0.485 5.225 4.740 0.000 0.000 0.287 19 N C -0.260 175.272 175.510 0.036 0.000 1.097 19 N CA -0.468 52.569 53.050 -0.022 0.000 0.973 19 N CB 0.975 39.478 38.487 0.026 0.000 1.153 19 N HN 0.593 nan 8.380 nan 0.000 0.472 20 I N -1.641 118.924 120.570 -0.009 0.000 2.730 20 I HA 0.501 4.671 4.170 0.000 0.000 0.298 20 I C -0.636 175.496 176.117 0.025 0.000 1.089 20 I CA -1.092 60.220 61.300 0.020 0.000 1.041 20 I CB 2.011 39.952 38.000 -0.097 0.000 1.235 20 I HN 0.149 nan 8.210 nan 0.000 0.423 21 N N 3.106 121.842 118.700 0.060 0.000 2.430 21 N HA 0.440 5.180 4.740 0.000 0.000 0.265 21 N C -0.318 175.268 175.510 0.127 0.000 1.100 21 N CA -0.103 52.986 53.050 0.064 0.000 0.961 21 N CB 1.242 39.730 38.487 0.002 0.000 1.075 21 N HN 0.820 nan 8.380 nan 0.000 0.478 22 T N -1.312 113.310 114.554 0.113 0.000 2.858 22 T HA 0.594 4.944 4.350 0.000 0.000 0.285 22 T C -0.347 174.475 174.700 0.204 0.000 1.052 22 T CA -0.787 61.405 62.100 0.154 0.000 1.009 22 T CB 1.723 70.732 68.868 0.235 0.000 1.241 22 T HN 0.156 nan 8.240 nan 0.000 0.542 23 T N 1.342 116.058 114.554 0.270 0.000 2.881 23 T HA 0.484 4.835 4.350 0.000 0.000 0.290 23 T C -1.925 172.990 174.700 0.358 0.000 1.000 23 T CA -0.456 61.800 62.100 0.259 0.000 0.978 23 T CB 0.979 69.947 68.868 0.166 0.000 0.997 23 T HN 0.626 nan 8.240 nan 0.000 0.443 24 Y N 2.157 122.537 120.300 0.134 0.000 2.328 24 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 24 Y C 0.002 175.901 175.900 -0.000 0.000 1.008 24 Y CA -0.765 57.306 58.100 -0.048 0.000 1.129 24 Y CB 1.361 39.719 38.460 -0.170 0.000 1.185 24 Y HN 0.588 nan 8.280 nan 0.000 0.476 25 S N 4.584 119.843 115.700 -0.735 0.000 2.612 25 S HA 0.342 4.812 4.470 0.000 0.000 0.167 25 S C 0.009 174.332 174.600 -0.461 0.000 0.961 25 S CA 0.308 58.180 58.200 -0.547 0.000 1.085 25 S CB -0.475 62.651 63.200 -0.123 0.000 1.477 25 S HN 1.030 nan 8.310 nan 0.000 0.413 26 T N 1.707 115.758 114.554 -0.837 0.000 13.029 26 T HA -0.249 4.101 4.350 0.000 0.000 0.417 26 T C -0.058 174.365 174.700 -0.461 0.000 1.457 26 T CA 1.990 63.812 62.100 -0.462 0.000 2.388 26 T CB -1.409 67.337 68.868 -0.203 0.000 2.799 26 T HN 0.653 nan 8.240 nan 0.000 0.661 27 Y N -0.446 119.669 120.300 -0.309 0.000 2.602 27 Y HA 0.638 5.188 4.550 -0.000 0.000 0.330 27 Y C -0.238 175.419 175.900 -0.404 0.000 1.114 27 Y CA -1.134 56.770 58.100 -0.328 0.000 1.182 27 Y CB 0.897 39.032 38.460 -0.541 0.000 1.305 27 Y HN 0.232 nan 8.280 nan 0.000 0.502 28 Y N 0.735 121.092 120.300 0.095 0.000 2.335 28 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 28 Y C -1.049 174.863 175.900 0.020 0.000 0.987 28 Y CA -0.779 57.433 58.100 0.187 0.000 1.140 28 Y CB 0.412 39.018 38.460 0.244 0.000 1.173 28 Y HN 0.374 nan 8.280 nan 0.000 0.486 29 Y N 2.275 122.783 120.300 0.347 0.000 2.457 29 Y HA 0.398 4.948 4.550 -0.000 0.000 0.333 29 Y C 0.002 175.965 175.900 0.105 0.000 1.119 29 Y CA -1.166 57.071 58.100 0.228 0.000 1.143 29 Y CB 1.147 39.678 38.460 0.119 0.000 1.230 29 Y HN 0.397 nan 8.280 nan 0.000 0.469 30 L N 3.306 124.612 121.223 0.138 0.000 2.384 30 L HA 0.191 4.531 4.340 0.000 0.000 0.258 30 L C -0.324 176.412 176.870 -0.224 0.000 1.266 30 L CA 0.284 54.892 54.840 -0.387 0.000 1.162 30 L CB -0.351 41.321 42.059 -0.645 0.000 1.375 30 L HN 0.570 nan 8.230 nan 0.000 0.420 31 Q N 1.729 121.493 119.800 -0.060 0.000 2.303 31 Q HA 0.181 4.522 4.340 0.000 0.000 0.267 31 Q C -1.326 174.615 176.000 -0.098 0.000 1.011 31 Q CA -0.707 54.996 55.803 -0.167 0.000 0.740 31 Q CB 2.066 30.705 28.738 -0.165 0.000 1.250 31 Q HN 0.243 nan 8.270 nan 0.000 0.458 32 D N 2.985 123.294 120.400 -0.151 0.000 2.359 32 D HA 0.179 4.819 4.640 0.000 0.000 0.230 32 D C -0.040 176.111 176.300 -0.248 0.000 1.118 32 D CA -0.191 53.715 54.000 -0.156 0.000 0.844 32 D CB 0.956 41.593 40.800 -0.273 0.000 1.059 32 D HN 0.554 nan 8.370 nan 0.000 0.493 33 N N 1.723 120.330 118.700 -0.155 0.000 2.336 33 N HA -0.072 4.669 4.740 0.000 0.000 0.189 33 N C 1.419 176.860 175.510 -0.115 0.000 1.113 33 N CA 0.354 53.326 53.050 -0.129 0.000 0.858 33 N CB 0.390 38.841 38.487 -0.060 0.000 0.970 33 N HN 0.535 nan 8.380 nan 0.000 0.471 34 T N -1.889 112.587 114.554 -0.129 0.000 3.113 34 T HA 0.144 4.494 4.350 0.000 0.000 0.256 34 T C 0.745 175.340 174.700 -0.174 0.000 1.131 34 T CA 0.190 62.221 62.100 -0.114 0.000 1.074 34 T CB 0.183 68.999 68.868 -0.087 0.000 0.944 34 T HN -0.005 nan 8.240 nan 0.000 0.516 35 R N 0.976 121.292 120.500 -0.306 0.000 2.371 35 R HA 0.553 4.893 4.340 0.000 0.000 0.312 35 R C 1.127 177.106 176.300 -0.535 0.000 0.980 35 R CA -0.177 55.566 56.100 -0.595 0.000 0.867 35 R CB 1.324 31.017 30.300 -1.013 0.000 1.163 35 R HN 0.343 nan 8.270 nan 0.000 0.492 36 G N 2.785 111.439 108.800 -0.243 0.000 2.611 36 G HA2 -0.371 3.590 3.960 0.000 0.000 0.301 36 G HA3 -0.371 3.590 3.960 0.000 0.000 0.301 36 G C 0.152 175.025 174.900 -0.045 0.000 1.233 36 G CA 0.495 45.568 45.100 -0.046 0.000 0.993 36 G HN 0.625 nan 8.290 nan 0.000 0.553 37 D N 2.842 123.244 120.400 0.003 0.000 2.336 37 D HA 0.448 5.088 4.640 0.000 0.000 0.229 37 D C 1.252 177.633 176.300 0.136 0.000 1.061 37 D CA 1.939 55.979 54.000 0.067 0.000 0.875 37 D CB -0.196 40.656 40.800 0.087 0.000 0.904 37 D HN 1.703 nan 8.370 nan 0.000 0.525 38 G N 0.240 109.034 108.800 -0.010 0.000 2.587 38 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 38 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 38 G C -0.972 173.843 174.900 -0.143 0.000 1.236 38 G CA -0.989 44.010 45.100 -0.169 0.000 0.820 38 G HN 0.114 nan 8.290 nan 0.000 0.645 39 I N 0.571 120.907 120.570 -0.390 0.000 2.418 39 I HA 0.567 4.737 4.170 0.000 0.000 0.287 39 I C -0.685 175.286 176.117 -0.242 0.000 1.008 39 I CA -0.652 60.554 61.300 -0.157 0.000 1.104 39 I CB 1.476 39.319 38.000 -0.262 0.000 1.264 39 I HN 0.325 nan 8.210 nan 0.000 0.438 40 F N 3.316 123.377 119.950 0.185 0.000 2.493 40 F HA 0.498 5.025 4.527 0.000 0.000 0.329 40 F C 0.253 176.169 175.800 0.192 0.000 1.126 40 F CA -0.661 57.426 58.000 0.146 0.000 0.937 40 F CB 2.150 41.228 39.000 0.130 0.000 1.146 40 F HN 0.204 nan 8.300 nan 0.000 0.442 41 T N 2.848 117.522 114.554 0.200 0.000 2.807 41 T HA 0.543 4.893 4.350 0.000 0.000 0.279 41 T C -1.165 173.616 174.700 0.136 0.000 0.993 41 T CA -0.622 61.613 62.100 0.225 0.000 0.970 41 T CB 0.649 69.576 68.868 0.099 0.000 0.950 41 T HN 0.243 nan 8.240 nan 0.000 0.441 42 Y N 0.885 121.370 120.300 0.309 0.000 2.528 42 Y HA 0.532 5.082 4.550 -0.000 0.000 0.335 42 Y C 0.235 176.381 175.900 0.409 0.000 1.093 42 Y CA -1.384 56.913 58.100 0.327 0.000 1.134 42 Y CB 1.128 39.711 38.460 0.206 0.000 1.253 42 Y HN 0.467 nan 8.280 nan 0.000 0.478 43 D N 0.564 121.258 120.400 0.489 0.000 2.329 43 D HA 0.444 5.084 4.640 0.000 0.000 0.232 43 D C 0.114 176.555 176.300 0.235 0.000 1.088 43 D CA -0.240 53.965 54.000 0.341 0.000 0.835 43 D CB 1.646 42.375 40.800 -0.118 0.000 1.078 43 D HN 0.661 nan 8.370 nan 0.000 0.495 44 A N 3.946 126.916 122.820 0.250 0.000 2.218 44 A HA 0.066 4.386 4.320 0.000 0.000 0.209 44 A C 0.908 178.554 177.584 0.103 0.000 1.168 44 A CA 0.094 52.241 52.037 0.183 0.000 0.804 44 A CB -0.378 18.768 19.000 0.245 0.000 0.834 44 A HN 0.750 nan 8.150 nan 0.000 0.482 45 K N -2.121 118.307 120.400 0.048 0.000 3.035 45 K HA -0.289 4.031 4.320 0.000 0.000 0.262 45 K C -0.461 176.087 176.600 -0.085 0.000 1.024 45 K CA 0.720 56.937 56.287 -0.115 0.000 0.748 45 K CB -2.216 30.248 32.500 -0.060 0.000 1.247 45 K HN 0.588 nan 8.250 nan 0.000 0.482 46 Y N -3.302 117.086 120.300 0.147 0.000 4.841 46 Y HA -0.346 4.204 4.550 -0.000 0.000 0.242 46 Y C 0.683 176.567 175.900 -0.026 0.000 1.002 46 Y CA 1.323 59.468 58.100 0.075 0.000 2.011 46 Y CB -2.004 36.497 38.460 0.068 0.000 1.554 46 Y HN 0.347 nan 8.280 nan 0.000 0.618 47 R N -0.487 120.056 120.500 0.072 0.000 2.810 47 R HA 0.651 4.991 4.340 0.000 0.000 0.245 47 R C 1.312 177.512 176.300 -0.167 0.000 1.168 47 R CA 0.154 56.238 56.100 -0.027 0.000 1.096 47 R CB 0.679 30.985 30.300 0.010 0.000 1.259 47 R HN 0.179 nan 8.270 nan 0.000 0.518 48 T N -3.392 111.062 114.554 -0.168 0.000 3.054 48 T HA 0.023 4.373 4.350 0.000 0.000 0.255 48 T C 0.591 175.340 174.700 0.082 0.000 1.035 48 T CA -0.390 61.600 62.100 -0.184 0.000 0.941 48 T CB -0.103 68.638 68.868 -0.212 0.000 1.026 48 T HN 0.658 nan 8.240 nan 0.000 0.533 49 T N 1.811 116.393 114.554 0.045 0.000 2.832 49 T HA 0.655 5.005 4.350 0.000 0.000 0.296 49 T C -0.167 174.569 174.700 0.060 0.000 0.968 49 T CA -0.763 61.365 62.100 0.047 0.000 1.107 49 T CB 0.848 69.727 68.868 0.018 0.000 0.916 49 T HN 0.271 nan 8.240 nan 0.000 0.517 50 L N 4.366 125.606 121.223 0.028 0.000 2.330 50 L HA 0.466 4.806 4.340 0.000 0.000 0.271 50 L C -0.841 175.963 176.870 -0.110 0.000 1.013 50 L CA -2.258 52.562 54.840 -0.034 0.000 0.816 50 L CB 2.077 44.099 42.059 -0.061 0.000 1.287 50 L HN 0.544 nan 8.230 nan 0.000 0.435 51 P HA 0.163 nan 4.420 nan 0.000 0.240 51 P C 0.543 177.772 177.300 -0.119 0.000 1.190 51 P CA 0.700 63.603 63.100 -0.329 0.000 0.781 51 P CB 0.952 32.115 31.700 -0.895 0.000 0.931 52 G N 0.076 108.867 108.800 -0.016 0.000 2.445 52 G HA2 -0.127 3.833 3.960 0.000 0.000 0.212 52 G HA3 -0.127 3.833 3.960 0.000 0.000 0.212 52 G C -0.915 174.113 174.900 0.213 0.000 1.217 52 G CA -0.291 44.874 45.100 0.109 0.000 1.002 52 G HN 0.265 nan 8.290 nan 0.000 0.574 53 S N -0.070 115.777 115.700 0.244 0.000 2.475 53 S HA 0.601 5.071 4.470 0.000 0.000 0.298 53 S C 0.085 174.849 174.600 0.273 0.000 1.119 53 S CA -0.438 57.897 58.200 0.224 0.000 1.085 53 S CB 1.710 64.942 63.200 0.052 0.000 1.028 53 S HN 1.211 nan 8.310 nan 0.000 0.489 54 L N 4.296 125.612 121.223 0.156 0.000 2.559 54 L HA 0.092 4.432 4.340 0.000 0.000 0.274 54 L C 0.002 176.956 176.870 0.139 0.000 1.205 54 L CA 0.068 54.822 54.840 -0.145 0.000 0.907 54 L CB -0.027 41.956 42.059 -0.126 0.000 1.153 54 L HN 0.749 nan 8.230 nan 0.000 0.490 55 W N 6.951 128.246 121.300 -0.008 0.000 2.505 55 W HA 0.308 4.969 4.660 0.001 0.000 0.332 55 W C -0.414 176.157 176.519 0.086 0.000 1.434 55 W CA -0.044 57.339 57.345 0.062 0.000 1.320 55 W CB 0.296 29.771 29.460 0.025 0.000 1.363 55 W HN 0.746 nan 8.180 nan 0.000 0.565 56 A N 5.209 127.967 122.820 -0.103 0.000 2.330 56 A HA 0.472 4.792 4.320 0.000 0.000 0.327 56 A C -1.362 176.140 177.584 -0.137 0.000 1.155 56 A CA -0.560 51.280 52.037 -0.328 0.000 0.803 56 A CB 1.515 20.087 19.000 -0.713 0.000 1.208 56 A HN 0.600 nan 8.150 nan 0.000 0.477 57 D N 0.893 121.327 120.400 0.056 0.000 2.819 57 D HA 0.602 5.242 4.640 0.000 0.000 0.232 57 D C 0.672 177.137 176.300 0.275 0.000 1.160 57 D CA 0.167 54.233 54.000 0.111 0.000 0.858 57 D CB 1.975 42.708 40.800 -0.111 0.000 1.610 57 D HN 0.463 nan 8.370 nan 0.000 0.481 58 A N 2.547 125.510 122.820 0.237 0.000 2.016 58 A HA 0.013 4.333 4.320 0.000 0.000 0.217 58 A C 1.117 178.846 177.584 0.242 0.000 1.162 58 A CA 1.413 53.603 52.037 0.254 0.000 0.662 58 A CB -0.088 19.004 19.000 0.154 0.000 0.812 58 A HN 0.675 nan 8.150 nan 0.000 0.450 59 D N -3.775 116.661 120.400 0.059 0.000 2.503 59 D HA 0.077 4.717 4.640 0.000 0.000 0.218 59 D C 0.338 176.369 176.300 -0.449 0.000 1.183 59 D CA 0.095 54.044 54.000 -0.085 0.000 0.827 59 D CB -0.621 40.134 40.800 -0.074 0.000 1.034 59 D HN 0.102 nan 8.370 nan 0.000 0.510 60 N N 0.124 118.460 118.700 -0.607 0.000 2.800 60 N HA -0.200 4.540 4.740 0.000 0.000 0.250 60 N C -1.153 174.155 175.510 -0.337 0.000 1.078 60 N CA 0.828 53.502 53.050 -0.626 0.000 0.804 60 N CB -1.089 36.714 38.487 -1.140 0.000 1.135 60 N HN 0.558 nan 8.380 nan 0.000 0.565 61 Q N -0.507 119.009 119.800 -0.472 0.000 2.330 61 Q HA 0.434 4.774 4.340 0.000 0.000 0.269 61 Q C -0.818 174.922 176.000 -0.434 0.000 1.022 61 Q CA -0.450 55.239 55.803 -0.189 0.000 0.796 61 Q CB 0.834 29.613 28.738 0.068 0.000 1.271 61 Q HN 0.211 nan 8.270 nan 0.000 0.450 62 F N 2.216 121.991 119.950 -0.292 0.000 2.438 62 F HA 0.331 4.858 4.527 -0.000 0.000 0.315 62 F C -0.118 175.440 175.800 -0.404 0.000 1.258 62 F CA -0.407 57.435 58.000 -0.263 0.000 1.180 62 F CB 0.232 39.051 39.000 -0.301 0.000 1.412 62 F HN 0.551 nan 8.300 nan 0.000 0.544 63 F N 0.521 120.530 119.950 0.099 0.000 2.678 63 F HA 0.437 4.964 4.527 -0.000 0.000 0.305 63 F C 1.395 177.247 175.800 0.085 0.000 1.090 63 F CA -0.466 57.577 58.000 0.072 0.000 1.272 63 F CB -0.084 38.936 39.000 0.033 0.000 1.060 63 F HN 0.214 nan 8.300 nan 0.000 0.576 64 A N 0.271 123.239 122.820 0.247 0.000 2.371 64 A HA 0.359 4.679 4.320 0.000 0.000 0.257 64 A C 1.532 179.258 177.584 0.236 0.000 1.089 64 A CA 0.318 52.493 52.037 0.229 0.000 0.794 64 A CB 0.261 19.405 19.000 0.240 0.000 1.029 64 A HN 0.335 nan 8.150 nan 0.000 0.488 65 S N 0.893 116.728 115.700 0.225 0.000 2.399 65 S HA -0.248 4.222 4.470 0.000 0.000 0.231 65 S C 1.631 176.408 174.600 0.296 0.000 1.022 65 S CA 1.764 60.095 58.200 0.218 0.000 0.983 65 S CB -0.721 62.594 63.200 0.192 0.000 0.803 65 S HN 0.820 nan 8.310 nan 0.000 0.480 66 Y N 2.856 123.300 120.300 0.240 0.000 2.333 66 Y HA -0.079 4.472 4.550 0.000 0.000 0.290 66 Y C 1.430 177.636 175.900 0.510 0.000 1.144 66 Y CA 1.472 59.783 58.100 0.352 0.000 1.228 66 Y CB -0.356 38.246 38.460 0.235 0.000 0.985 66 Y HN 0.217 nan 8.280 nan 0.000 0.542 67 D N -0.318 120.322 120.400 0.400 0.000 2.194 67 D HA -0.079 4.561 4.640 0.000 0.000 0.204 67 D C 2.332 178.556 176.300 -0.127 0.000 0.964 67 D CA 1.061 55.175 54.000 0.189 0.000 0.846 67 D CB -0.607 40.351 40.800 0.263 0.000 0.962 67 D HN 0.407 nan 8.370 nan 0.000 0.490 68 A N 1.934 124.729 122.820 -0.041 0.000 1.896 68 A HA -0.203 4.117 4.320 0.000 0.000 0.220 68 A C -0.166 177.282 177.584 -0.227 0.000 1.206 68 A CA 1.938 53.904 52.037 -0.118 0.000 0.647 68 A CB -1.713 17.271 19.000 -0.026 0.000 0.828 68 A HN 0.220 nan 8.150 nan 0.000 0.455 69 P HA -0.044 nan 4.420 nan 0.000 0.218 69 P C 1.624 178.665 177.300 -0.431 0.000 1.149 69 P CA 1.698 64.601 63.100 -0.328 0.000 0.817 69 P CB -0.096 31.362 31.700 -0.403 0.000 0.785 70 A N -0.584 121.877 122.820 -0.598 0.000 1.898 70 A HA -0.125 4.195 4.320 0.000 0.000 0.216 70 A C 2.294 179.517 177.584 -0.601 0.000 1.181 70 A CA 1.548 53.130 52.037 -0.758 0.000 0.620 70 A CB -1.661 16.352 19.000 -1.646 0.000 0.819 70 A HN -0.001 nan 8.150 nan 0.000 0.442 71 V N 0.751 120.318 119.914 -0.579 0.000 2.287 71 V HA -0.275 3.845 4.120 0.000 0.000 0.248 71 V C 2.225 178.091 176.094 -0.380 0.000 1.053 71 V CA 2.452 64.455 62.300 -0.496 0.000 1.027 71 V CB -0.807 30.748 31.823 -0.445 0.000 0.646 71 V HN 0.493 nan 8.190 nan 0.000 0.447 72 D N 0.100 120.268 120.400 -0.387 0.000 2.117 72 D HA -0.078 4.563 4.640 0.000 0.000 0.198 72 D C 2.228 178.338 176.300 -0.316 0.000 0.982 72 D CA 1.585 55.319 54.000 -0.443 0.000 0.828 72 D CB -0.380 40.247 40.800 -0.289 0.000 0.967 72 D HN 0.421 nan 8.370 nan 0.000 0.464 73 A N 0.209 122.858 122.820 -0.285 0.000 1.902 73 A HA -0.242 4.078 4.320 0.000 0.000 0.217 73 A C 2.062 179.614 177.584 -0.054 0.000 1.181 73 A CA 1.926 53.823 52.037 -0.233 0.000 0.623 73 A CB -0.847 17.983 19.000 -0.284 0.000 0.818 73 A HN 0.290 nan 8.150 nan 0.000 0.443 74 H N -2.441 116.512 119.070 -0.194 0.000 2.326 74 H HA -0.148 4.408 4.556 0.000 0.000 0.301 74 H C 1.864 177.117 175.328 -0.124 0.000 1.081 74 H CA 2.199 58.152 56.048 -0.157 0.000 1.334 74 H CB -0.410 29.195 29.762 -0.261 0.000 1.385 74 H HN 0.558 nan 8.280 nan 0.000 0.504 75 Y N -0.412 119.726 120.300 -0.269 0.000 2.163 75 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 75 Y C 1.720 177.499 175.900 -0.202 0.000 1.136 75 Y CA 1.710 59.618 58.100 -0.320 0.000 1.147 75 Y CB -0.461 37.724 38.460 -0.459 0.000 0.987 75 Y HN 0.228 nan 8.280 nan 0.000 0.509 76 Y N -0.330 120.012 120.300 0.070 0.000 2.352 76 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 76 Y C 2.555 178.453 175.900 -0.004 0.000 1.136 76 Y CA 0.505 58.622 58.100 0.028 0.000 1.227 76 Y CB -1.342 37.151 38.460 0.054 0.000 0.991 76 Y HN 0.255 nan 8.280 nan 0.000 0.545 77 A N 0.053 122.944 122.820 0.120 0.000 1.933 77 A HA -0.074 4.246 4.320 0.000 0.000 0.218 77 A C 2.653 180.274 177.584 0.062 0.000 1.175 77 A CA 1.668 53.776 52.037 0.118 0.000 0.628 77 A CB -1.342 17.713 19.000 0.093 0.000 0.814 77 A HN 0.438 nan 8.150 nan 0.000 0.444 78 G N -0.471 108.269 108.800 -0.100 0.000 2.421 78 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 78 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 78 G C 1.505 176.400 174.900 -0.008 0.000 1.171 78 G CA 1.239 46.256 45.100 -0.138 0.000 0.775 78 G HN 0.310 nan 8.290 nan 0.000 0.543 79 V N 1.130 121.013 119.914 -0.051 0.000 2.343 79 V HA -0.190 3.930 4.120 0.000 0.000 0.247 79 V C 3.160 179.373 176.094 0.198 0.000 1.051 79 V CA 2.350 64.702 62.300 0.087 0.000 1.036 79 V CB -0.986 30.913 31.823 0.126 0.000 0.654 79 V HN 0.394 nan 8.190 nan 0.000 0.451 80 T N -0.841 113.827 114.554 0.189 0.000 2.746 80 T HA -0.237 4.113 4.350 0.000 0.000 0.267 80 T C 1.752 176.628 174.700 0.295 0.000 1.039 80 T CA 2.042 64.272 62.100 0.218 0.000 1.142 80 T CB -0.399 68.611 68.868 0.236 0.000 0.866 80 T HN 0.593 nan 8.240 nan 0.000 0.444 81 Y N 2.444 122.833 120.300 0.149 0.000 2.181 81 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 81 Y C 1.952 177.900 175.900 0.079 0.000 1.146 81 Y CA 1.506 59.680 58.100 0.123 0.000 1.164 81 Y CB -0.433 38.054 38.460 0.045 0.000 0.982 81 Y HN 0.120 nan 8.280 nan 0.000 0.515 82 D N -0.807 119.736 120.400 0.238 0.000 2.117 82 D HA -0.236 4.404 4.640 0.000 0.000 0.197 82 D C 1.920 178.151 176.300 -0.116 0.000 0.987 82 D CA 1.695 55.769 54.000 0.124 0.000 0.829 82 D CB -0.908 40.032 40.800 0.232 0.000 0.961 82 D HN 0.526 nan 8.370 nan 0.000 0.460 83 Y N 0.536 120.611 120.300 -0.376 0.000 2.097 83 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 83 Y C 2.144 177.691 175.900 -0.588 0.000 1.152 83 Y CA 1.641 59.212 58.100 -0.882 0.000 1.136 83 Y CB -0.725 37.216 38.460 -0.864 0.000 0.975 83 Y HN -0.058 nan 8.280 nan 0.000 0.498 84 Y N 0.816 120.902 120.300 -0.357 0.000 2.181 84 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 84 Y C 2.720 178.334 175.900 -0.476 0.000 1.146 84 Y CA 2.132 59.989 58.100 -0.404 0.000 1.164 84 Y CB -0.551 37.773 38.460 -0.228 0.000 0.982 84 Y HN 0.165 nan 8.280 nan 0.000 0.515 85 K N 0.028 120.223 120.400 -0.342 0.000 2.001 85 K HA -0.167 4.153 4.320 0.000 0.000 0.208 85 K C 1.723 178.155 176.600 -0.281 0.000 1.048 85 K CA 1.614 57.703 56.287 -0.330 0.000 0.932 85 K CB -0.118 32.159 32.500 -0.372 0.000 0.715 85 K HN 0.212 nan 8.250 nan 0.000 0.437 86 N N 0.432 118.959 118.700 -0.287 0.000 2.142 86 N HA -0.118 4.622 4.740 0.000 0.000 0.186 86 N C 1.840 177.137 175.510 -0.354 0.000 1.023 86 N CA 1.284 54.193 53.050 -0.235 0.000 0.852 86 N CB -0.203 38.218 38.487 -0.110 0.000 0.998 86 N HN 0.047 nan 8.380 nan 0.000 0.424 87 V N 0.308 119.839 119.914 -0.640 0.000 2.500 87 V HA -0.054 4.066 4.120 0.000 0.000 0.243 87 V C 1.253 176.782 176.094 -0.940 0.000 1.039 87 V CA 1.184 62.972 62.300 -0.852 0.000 1.053 87 V CB -0.317 30.699 31.823 -1.344 0.000 0.695 87 V HN 0.380 nan 8.190 nan 0.000 0.463 88 H N -0.441 118.259 119.070 -0.617 0.000 2.755 88 H HA 0.278 4.834 4.556 0.000 0.000 0.273 88 H C 0.411 175.489 175.328 -0.416 0.000 1.055 88 H CA -0.081 55.584 56.048 -0.638 0.000 1.191 88 H CB 0.265 29.329 29.762 -1.165 0.000 1.536 88 H HN 0.378 nan 8.280 nan 0.000 0.529 89 N N 1.237 119.792 118.700 -0.242 0.000 2.725 89 N HA -0.211 4.529 4.740 0.000 0.000 0.249 89 N C 0.237 175.676 175.510 -0.117 0.000 1.103 89 N CA 0.543 53.501 53.050 -0.155 0.000 0.707 89 N CB -0.970 37.456 38.487 -0.102 0.000 1.043 89 N HN 0.478 nan 8.380 nan 0.000 0.553 90 R N 0.810 121.227 120.500 -0.138 0.000 2.338 90 R HA 0.448 4.788 4.340 0.000 0.000 0.317 90 R C -0.209 175.967 176.300 -0.206 0.000 0.968 90 R CA -0.540 55.497 56.100 -0.105 0.000 0.849 90 R CB 0.714 30.994 30.300 -0.033 0.000 1.128 90 R HN 0.100 nan 8.270 nan 0.000 0.448 91 L N 4.418 125.529 121.223 -0.187 0.000 2.282 91 L HA 0.230 4.570 4.340 0.000 0.000 0.287 91 L C 0.353 177.094 176.870 -0.215 0.000 1.075 91 L CA -0.042 54.671 54.840 -0.212 0.000 0.839 91 L CB 0.876 42.879 42.059 -0.092 0.000 1.219 91 L HN 0.966 nan 8.230 nan 0.000 0.434 92 S N 1.790 117.318 115.700 -0.287 0.000 3.654 92 S HA -0.287 4.183 4.470 0.000 0.000 0.640 92 S C 0.912 175.324 174.600 -0.313 0.000 2.223 92 S CA 0.996 59.096 58.200 -0.167 0.000 2.391 92 S CB -0.337 62.781 63.200 -0.136 0.000 0.328 92 S HN 0.717 nan 8.310 nan 0.000 1.790 93 Y N 0.969 121.124 120.300 -0.242 0.000 2.333 93 Y HA 0.073 4.623 4.550 0.000 0.000 0.290 93 Y C 1.884 177.533 175.900 -0.419 0.000 1.144 93 Y CA 1.508 59.385 58.100 -0.371 0.000 1.228 93 Y CB -0.625 37.618 38.460 -0.362 0.000 0.985 93 Y HN 0.651 nan 8.280 nan 0.000 0.542 94 D N -0.552 119.415 120.400 -0.722 0.000 2.339 94 D HA 0.125 4.765 4.640 0.000 0.000 0.217 94 D C 1.837 177.935 176.300 -0.337 0.000 1.050 94 D CA 0.574 54.154 54.000 -0.700 0.000 0.856 94 D CB -0.133 40.039 40.800 -1.047 0.000 0.922 94 D HN 0.538 nan 8.370 nan 0.000 0.518 95 G N 1.114 109.743 108.800 -0.285 0.000 2.184 95 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 95 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 95 G C 0.473 175.286 174.900 -0.145 0.000 0.975 95 G CA 0.347 45.345 45.100 -0.170 0.000 0.642 95 G HN 0.555 nan 8.290 nan 0.000 0.536 96 N N 0.242 118.830 118.700 -0.186 0.000 2.451 96 N HA 0.126 4.866 4.740 0.000 0.000 0.271 96 N C 0.677 176.114 175.510 -0.122 0.000 1.410 96 N CA 0.062 53.037 53.050 -0.126 0.000 0.884 96 N CB -0.075 38.348 38.487 -0.106 0.000 1.332 96 N HN 0.131 nan 8.380 nan 0.000 0.498 97 N N 0.620 119.245 118.700 -0.125 0.000 2.754 97 N HA -0.167 4.573 4.740 0.000 0.000 0.248 97 N C -0.366 175.079 175.510 -0.108 0.000 1.093 97 N CA 0.815 53.836 53.050 -0.049 0.000 0.699 97 N CB -1.449 37.050 38.487 0.020 0.000 1.016 97 N HN 0.483 nan 8.380 nan 0.000 0.552 98 A N -0.092 122.551 122.820 -0.294 0.000 2.531 98 A HA 0.536 4.857 4.320 0.000 0.000 0.236 98 A C 1.056 178.567 177.584 -0.121 0.000 1.062 98 A CA 0.433 52.295 52.037 -0.290 0.000 0.760 98 A CB 0.301 18.931 19.000 -0.616 0.000 0.995 98 A HN 0.608 nan 8.150 nan 0.000 0.501 99 A N 2.000 124.863 122.820 0.072 0.000 2.511 99 A HA 0.456 4.777 4.320 0.000 0.000 0.242 99 A C 0.105 177.915 177.584 0.377 0.000 1.069 99 A CA 0.100 52.293 52.037 0.259 0.000 0.763 99 A CB -0.269 18.901 19.000 0.284 0.000 1.001 99 A HN 0.716 nan 8.150 nan 0.000 0.498 100 I N 2.785 123.613 120.570 0.430 0.000 2.321 100 I HA 0.338 4.508 4.170 0.000 0.000 0.291 100 I C 0.387 176.798 176.117 0.490 0.000 0.998 100 I CA -0.078 61.520 61.300 0.497 0.000 1.227 100 I CB 1.132 39.364 38.000 0.387 0.000 1.368 100 I HN 0.681 nan 8.210 nan 0.000 0.466 101 R N 4.309 125.077 120.500 0.446 0.000 2.599 101 R HA 0.714 5.054 4.340 0.000 0.000 0.295 101 R C -1.098 175.406 176.300 0.338 0.000 0.963 101 R CA -0.698 55.664 56.100 0.437 0.000 0.883 101 R CB 2.333 32.811 30.300 0.298 0.000 1.171 101 R HN 0.519 nan 8.270 nan 0.000 0.450 102 S N 0.520 116.463 115.700 0.404 0.000 2.541 102 S HA 0.459 4.929 4.470 0.000 0.000 0.280 102 S C -1.002 173.812 174.600 0.357 0.000 1.112 102 S CA -0.773 57.626 58.200 0.331 0.000 0.925 102 S CB 2.226 65.670 63.200 0.408 0.000 1.067 102 S HN 0.463 nan 8.310 nan 0.000 0.479 103 S N 1.721 117.552 115.700 0.218 0.000 2.473 103 S HA 0.742 5.212 4.470 0.000 0.000 0.307 103 S C -0.052 174.694 174.600 0.244 0.000 1.094 103 S CA -0.754 57.590 58.200 0.240 0.000 1.070 103 S CB 1.402 64.663 63.200 0.103 0.000 1.019 103 S HN 0.689 nan 8.310 nan 0.000 0.480 104 V N 0.288 120.355 119.914 0.254 0.000 3.177 104 V HA 0.670 4.790 4.120 0.000 0.000 0.319 104 V C 0.031 176.230 176.094 0.175 0.000 1.125 104 V CA -0.768 61.613 62.300 0.135 0.000 1.029 104 V CB 0.736 32.489 31.823 -0.116 0.000 1.119 104 V HN 0.991 nan 8.190 nan 0.000 0.452 105 H N -1.326 117.866 119.070 0.202 0.000 2.826 105 H HA -0.208 4.348 4.556 0.000 0.000 0.306 105 H C -0.520 174.965 175.328 0.261 0.000 1.235 105 H CA 1.147 57.309 56.048 0.190 0.000 1.150 105 H CB -1.677 28.053 29.762 -0.054 0.000 1.409 105 H HN 0.941 nan 8.280 nan 0.000 0.420 106 Y N 1.171 121.609 120.300 0.230 0.000 2.402 106 Y HA 0.326 4.877 4.550 0.001 0.000 0.333 106 Y C 1.155 177.157 175.900 0.169 0.000 1.076 106 Y CA 1.183 59.365 58.100 0.137 0.000 1.299 106 Y CB 0.627 39.095 38.460 0.012 0.000 1.197 106 Y HN 0.513 nan 8.280 nan 0.000 0.517 107 S N 3.543 119.003 115.700 -0.400 0.000 3.307 107 S HA -0.276 4.194 4.470 0.000 0.000 0.634 107 S C -0.908 173.751 174.600 0.098 0.000 2.711 107 S CA 0.919 58.957 58.200 -0.270 0.000 2.940 107 S CB -0.623 62.283 63.200 -0.490 0.000 0.331 107 S HN 0.880 nan 8.310 nan 0.000 1.766 108 Q N 0.279 120.127 119.800 0.080 0.000 2.325 108 Q HA 0.509 4.849 4.340 0.000 0.000 0.270 108 Q C 0.576 176.655 176.000 0.132 0.000 1.020 108 Q CA -0.008 55.838 55.803 0.070 0.000 0.785 108 Q CB 1.512 30.236 28.738 -0.024 0.000 1.259 108 Q HN 1.682 nan 8.270 nan 0.000 0.452 109 G N 2.066 110.956 108.800 0.150 0.000 2.283 109 G HA2 -0.337 3.623 3.960 0.000 0.000 0.280 109 G HA3 -0.337 3.623 3.960 0.000 0.000 0.280 109 G C -0.581 174.459 174.900 0.232 0.000 1.029 109 G CA 0.272 45.470 45.100 0.163 0.000 0.840 109 G HN 0.629 nan 8.290 nan 0.000 0.505 110 Y N 1.213 121.613 120.300 0.167 0.000 2.486 110 Y HA 0.385 4.935 4.550 0.000 0.000 0.348 110 Y C 0.638 176.655 175.900 0.195 0.000 1.000 110 Y CA -1.156 57.065 58.100 0.202 0.000 1.253 110 Y CB 0.464 39.099 38.460 0.292 0.000 1.140 110 Y HN 0.160 nan 8.280 nan 0.000 0.526 111 N N 6.237 124.792 118.700 -0.241 0.000 3.250 111 N HA 0.074 4.814 4.740 0.000 0.000 0.307 111 N C -0.827 174.447 175.510 -0.394 0.000 1.355 111 N CA 0.138 53.129 53.050 -0.098 0.000 1.192 111 N CB -0.480 38.142 38.487 0.225 0.000 1.478 111 N HN 0.632 nan 8.380 nan 0.000 0.543 112 N N -0.232 118.147 118.700 -0.534 0.000 3.355 112 N HA 0.552 5.293 4.740 0.000 0.000 0.238 112 N C -1.881 173.636 175.510 0.012 0.000 1.466 112 N CA -0.397 52.442 53.050 -0.351 0.000 0.882 112 N CB 1.529 39.827 38.487 -0.315 0.000 1.406 112 N HN 0.122 nan 8.380 nan 0.000 0.500 113 A N 0.231 123.107 122.820 0.092 0.000 2.572 113 A HA 0.856 5.176 4.320 0.000 0.000 0.295 113 A C -1.737 175.947 177.584 0.166 0.000 1.072 113 A CA -0.509 51.535 52.037 0.012 0.000 0.691 113 A CB 0.919 19.866 19.000 -0.088 0.000 1.291 113 A HN 0.687 nan 8.150 nan 0.000 0.404 114 F N -1.970 117.885 119.950 -0.157 0.000 2.741 114 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 114 F C -1.374 174.391 175.800 -0.058 0.000 1.149 114 F CA -1.320 56.650 58.000 -0.050 0.000 0.930 114 F CB 1.045 40.008 39.000 -0.062 0.000 1.312 114 F HN 0.804 nan 8.300 nan 0.000 0.450 115 W N 5.123 126.452 121.300 0.048 0.000 2.314 115 W HA 0.308 4.968 4.660 0.001 0.000 0.310 115 W C -0.502 176.033 176.519 0.028 0.000 1.075 115 W CA -0.647 56.666 57.345 -0.053 0.000 1.253 115 W CB 1.696 31.140 29.460 -0.026 0.000 1.238 115 W HN 0.844 nan 8.180 nan 0.000 0.440 116 N N 4.141 122.531 118.700 -0.517 0.000 2.314 116 N HA 0.107 4.847 4.740 0.000 0.000 0.200 116 N C 1.130 176.291 175.510 -0.582 0.000 1.135 116 N CA 0.602 53.449 53.050 -0.338 0.000 0.835 116 N CB 0.190 38.584 38.487 -0.154 0.000 0.989 116 N HN 0.781 nan 8.380 nan 0.000 0.478 117 G N -1.243 106.877 108.800 -1.133 0.000 2.234 117 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 117 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 117 G C 0.781 175.288 174.900 -0.656 0.000 0.997 117 G CA 0.376 45.105 45.100 -0.618 0.000 0.623 117 G HN 0.448 nan 8.290 nan 0.000 0.514 118 S N -0.174 114.902 115.700 -1.040 0.000 2.691 118 S HA 0.403 4.873 4.470 0.000 0.000 0.258 118 S C 0.266 174.383 174.600 -0.804 0.000 1.078 118 S CA 0.877 58.692 58.200 -0.641 0.000 1.000 118 S CB 1.009 64.013 63.200 -0.327 0.000 0.942 118 S HN 1.099 nan 8.310 nan 0.000 0.521 119 E N 0.131 119.648 120.200 -1.139 0.000 2.447 119 E HA 0.539 4.889 4.350 0.000 0.000 0.279 119 E C -1.507 174.828 176.600 -0.441 0.000 1.053 119 E CA -0.960 55.108 56.400 -0.555 0.000 0.840 119 E CB 0.740 30.269 29.700 -0.285 0.000 1.409 119 E HN -0.025 nan 8.360 nan 0.000 0.461 120 M N 1.246 120.812 119.600 -0.057 0.000 2.318 120 M HA 0.502 4.982 4.480 0.000 0.000 0.347 120 M C -1.012 175.013 176.300 -0.458 0.000 1.175 120 M CA -0.967 54.239 55.300 -0.157 0.000 1.075 120 M CB 1.827 34.452 32.600 0.043 0.000 1.614 120 M HN 0.364 nan 8.290 nan 0.000 0.456 121 V N 2.883 122.255 119.914 -0.902 0.000 2.638 121 V HA 0.474 4.594 4.120 0.000 0.000 0.306 121 V C -1.529 173.984 176.094 -0.969 0.000 1.052 121 V CA -0.786 60.925 62.300 -0.982 0.000 0.885 121 V CB 1.804 32.580 31.823 -1.744 0.000 0.999 121 V HN 0.655 nan 8.190 nan 0.000 0.424 122 Y N 1.816 121.992 120.300 -0.208 0.000 2.391 122 Y HA 0.736 5.286 4.550 -0.000 0.000 0.341 122 Y C 0.781 176.762 175.900 0.134 0.000 0.965 122 Y CA -0.465 57.614 58.100 -0.035 0.000 1.067 122 Y CB 2.247 40.691 38.460 -0.027 0.000 1.199 122 Y HN 0.768 nan 8.280 nan 0.000 0.450 123 G N 0.888 109.937 108.800 0.416 0.000 2.547 123 G HA2 0.170 4.130 3.960 0.000 0.000 0.291 123 G HA3 0.170 4.130 3.960 0.000 0.000 0.291 123 G C 0.001 175.093 174.900 0.320 0.000 1.211 123 G CA -0.491 44.920 45.100 0.519 0.000 0.950 123 G HN 0.665 nan 8.290 nan 0.000 0.504 124 D N -0.448 120.148 120.400 0.327 0.000 2.350 124 D HA 0.234 4.874 4.640 0.000 0.000 0.213 124 D C 1.572 178.006 176.300 0.224 0.000 1.031 124 D CA 1.218 55.374 54.000 0.259 0.000 0.861 124 D CB 0.399 41.406 40.800 0.345 0.000 0.926 124 D HN 0.897 nan 8.370 nan 0.000 0.520 125 G N 2.191 111.129 108.800 0.229 0.000 2.829 125 G HA2 -0.222 3.738 3.960 0.000 0.000 0.628 125 G HA3 -0.222 3.738 3.960 0.000 0.000 0.628 125 G C 0.065 175.082 174.900 0.195 0.000 1.412 125 G CA 0.028 45.268 45.100 0.233 0.000 0.864 125 G HN 0.184 nan 8.290 nan 0.000 0.544 126 D N -0.673 119.827 120.400 0.167 0.000 2.340 126 D HA 0.404 5.044 4.640 0.000 0.000 0.217 126 D C 1.842 178.191 176.300 0.082 0.000 1.081 126 D CA 1.054 55.120 54.000 0.110 0.000 0.842 126 D CB -0.107 40.743 40.800 0.082 0.000 0.934 126 D HN 2.195 nan 8.370 nan 0.000 0.511 127 G N -0.057 108.802 108.800 0.097 0.000 2.205 127 G HA2 -0.382 3.578 3.960 0.000 0.000 0.261 127 G HA3 -0.382 3.578 3.960 0.000 0.000 0.261 127 G C 1.012 175.923 174.900 0.018 0.000 0.980 127 G CA 0.591 45.730 45.100 0.065 0.000 0.632 127 G HN 0.436 nan 8.290 nan 0.000 0.533 128 Q N -1.327 118.471 119.800 -0.004 0.000 2.606 128 Q HA 0.091 4.431 4.340 0.000 0.000 0.215 128 Q C 2.609 178.513 176.000 -0.160 0.000 0.908 128 Q CA 1.122 56.886 55.803 -0.066 0.000 0.908 128 Q CB 0.164 28.870 28.738 -0.053 0.000 1.120 128 Q HN 0.461 nan 8.270 nan 0.000 0.628 129 T N 0.258 114.717 114.554 -0.157 0.000 2.896 129 T HA 0.065 4.415 4.350 0.000 0.000 0.263 129 T C -0.058 174.334 174.700 -0.513 0.000 1.050 129 T CA 1.016 62.899 62.100 -0.361 0.000 1.140 129 T CB 0.092 68.841 68.868 -0.198 0.000 0.877 129 T HN -0.058 nan 8.240 nan 0.000 0.457 130 F N -0.167 119.767 119.950 -0.028 0.000 2.631 130 F HA 0.547 5.074 4.527 -0.000 0.000 0.308 130 F C -0.399 175.424 175.800 0.038 0.000 1.097 130 F CA -2.070 55.949 58.000 0.031 0.000 0.952 130 F CB 1.464 40.510 39.000 0.078 0.000 1.307 130 F HN -0.060 nan 8.300 nan 0.000 0.450 131 I N -0.686 120.059 120.570 0.292 0.000 3.062 131 I HA 0.675 4.845 4.170 0.000 0.000 0.316 131 I C -2.618 173.610 176.117 0.185 0.000 1.041 131 I CA -2.953 58.459 61.300 0.188 0.000 1.069 131 I CB 1.181 39.259 38.000 0.130 0.000 1.300 131 I HN 0.245 nan 8.210 nan 0.000 0.518 132 P HA -0.037 nan 4.420 nan 0.000 0.255 132 P C 0.371 177.705 177.300 0.058 0.000 1.161 132 P CA 0.386 63.538 63.100 0.087 0.000 0.768 132 P CB 0.209 31.929 31.700 0.034 0.000 0.746 133 L N 3.483 124.740 121.223 0.056 0.000 2.187 133 L HA -0.225 4.115 4.340 0.000 0.000 0.213 133 L C 2.183 179.059 176.870 0.011 0.000 1.100 133 L CA 2.192 57.053 54.840 0.036 0.000 0.765 133 L CB -1.105 40.958 42.059 0.007 0.000 0.904 133 L HN 0.377 nan 8.230 nan 0.000 0.437 134 S N -1.217 114.376 115.700 -0.179 0.000 2.603 134 S HA -0.017 4.453 4.470 0.000 0.000 0.229 134 S C 1.962 176.527 174.600 -0.057 0.000 0.972 134 S CA 0.493 58.445 58.200 -0.413 0.000 0.935 134 S CB -0.714 62.017 63.200 -0.781 0.000 0.769 134 S HN 0.411 nan 8.310 nan 0.000 0.536 135 G N 1.023 109.829 108.800 0.010 0.000 2.598 135 G HA2 0.354 4.314 3.960 0.000 0.000 0.215 135 G HA3 0.354 4.314 3.960 0.000 0.000 0.215 135 G C 0.516 175.491 174.900 0.125 0.000 1.131 135 G CA 0.139 45.303 45.100 0.107 0.000 0.785 135 G HN 0.680 nan 8.290 nan 0.000 0.539 136 G N -0.119 108.703 108.800 0.037 0.000 2.347 136 G HA2 0.432 4.392 3.960 0.000 0.000 0.314 136 G HA3 0.432 4.392 3.960 0.000 0.000 0.314 136 G C 0.671 175.434 174.900 -0.228 0.000 1.126 136 G CA -0.685 44.375 45.100 -0.067 0.000 0.929 136 G HN 0.122 nan 8.290 nan 0.000 0.441 137 I N 1.875 122.119 120.570 -0.544 0.000 2.361 137 I HA -0.144 4.026 4.170 0.000 0.000 0.251 137 I C 2.186 178.135 176.117 -0.280 0.000 1.133 137 I CA 1.676 62.535 61.300 -0.735 0.000 1.413 137 I CB 0.187 37.611 38.000 -0.960 0.000 1.073 137 I HN 0.603 nan 8.210 nan 0.000 0.424 138 D N 0.290 120.578 120.400 -0.188 0.000 2.219 138 D HA -0.154 4.486 4.640 0.000 0.000 0.205 138 D C 2.018 178.327 176.300 0.014 0.000 0.970 138 D CA 1.105 55.056 54.000 -0.083 0.000 0.851 138 D CB -0.846 39.903 40.800 -0.085 0.000 0.943 138 D HN 0.293 nan 8.370 nan 0.000 0.488 139 V N 0.646 120.565 119.914 0.010 0.000 2.270 139 V HA -0.200 3.920 4.120 0.000 0.000 0.245 139 V C 2.832 179.048 176.094 0.203 0.000 1.043 139 V CA 1.264 63.610 62.300 0.077 0.000 1.014 139 V CB -0.481 31.387 31.823 0.074 0.000 0.645 139 V HN 0.127 nan 8.190 nan 0.000 0.447 140 V N 0.555 120.584 119.914 0.191 0.000 2.287 140 V HA -0.280 3.840 4.120 0.000 0.000 0.248 140 V C 2.728 178.962 176.094 0.235 0.000 1.053 140 V CA 2.202 64.675 62.300 0.289 0.000 1.027 140 V CB -1.194 30.764 31.823 0.224 0.000 0.646 140 V HN 0.560 nan 8.190 nan 0.000 0.447 141 A N -0.815 122.092 122.820 0.145 0.000 1.969 141 A HA -0.272 4.048 4.320 0.000 0.000 0.218 141 A C 2.077 179.752 177.584 0.152 0.000 1.169 141 A CA 2.081 54.197 52.037 0.132 0.000 0.635 141 A CB -0.835 18.185 19.000 0.033 0.000 0.810 141 A HN 0.795 nan 8.150 nan 0.000 0.445 142 H N -0.339 118.759 119.070 0.046 0.000 2.321 142 H HA -0.107 4.449 4.556 0.000 0.000 0.300 142 H C 1.982 177.279 175.328 -0.052 0.000 1.087 142 H CA 1.782 57.826 56.048 -0.006 0.000 1.319 142 H CB 0.123 29.894 29.762 0.014 0.000 1.379 142 H HN 0.373 nan 8.280 nan 0.000 0.501 143 E N 0.430 120.806 120.200 0.293 0.000 2.051 143 E HA -0.143 4.207 4.350 0.000 0.000 0.192 143 E C 2.336 178.983 176.600 0.078 0.000 0.991 143 E CA 0.663 57.224 56.400 0.269 0.000 0.799 143 E CB -0.520 29.322 29.700 0.236 0.000 0.748 143 E HN 0.397 nan 8.360 nan 0.000 0.449 144 L N 1.292 122.549 121.223 0.057 0.000 2.131 144 L HA -0.089 4.251 4.340 0.000 0.000 0.210 144 L C 2.083 178.822 176.870 -0.219 0.000 1.092 144 L CA 1.693 56.483 54.840 -0.084 0.000 0.759 144 L CB -0.857 41.255 42.059 0.088 0.000 0.903 144 L HN 0.045 nan 8.230 nan 0.000 0.435 145 T N -1.762 112.728 114.554 -0.107 0.000 2.915 145 T HA -0.160 4.190 4.350 0.000 0.000 0.269 145 T C 1.706 176.266 174.700 -0.234 0.000 1.071 145 T CA 1.097 63.116 62.100 -0.134 0.000 1.132 145 T CB -0.362 68.508 68.868 0.003 0.000 0.878 145 T HN 0.388 nan 8.240 nan 0.000 0.479 146 H N 1.031 119.933 119.070 -0.280 0.000 2.421 146 H HA 0.147 4.703 4.556 0.000 0.000 0.298 146 H C 2.493 177.446 175.328 -0.625 0.000 1.087 146 H CA 1.146 57.001 56.048 -0.321 0.000 1.330 146 H CB -0.510 29.137 29.762 -0.191 0.000 1.388 146 H HN 0.409 nan 8.280 nan 0.000 0.526 147 A N 0.296 122.533 122.820 -0.972 0.000 1.873 147 A HA -0.101 4.219 4.320 0.000 0.000 0.215 147 A C 2.834 180.190 177.584 -0.379 0.000 1.186 147 A CA 1.530 52.786 52.037 -1.302 0.000 0.616 147 A CB -0.836 16.975 19.000 -1.981 0.000 0.823 147 A HN 0.213 nan 8.150 nan 0.000 0.442 148 V N -0.078 119.648 119.914 -0.314 0.000 2.287 148 V HA -0.266 3.854 4.120 0.000 0.000 0.248 148 V C 2.749 178.792 176.094 -0.086 0.000 1.053 148 V CA 2.574 64.759 62.300 -0.193 0.000 1.027 148 V CB -1.409 30.179 31.823 -0.391 0.000 0.646 148 V HN 0.606 nan 8.190 nan 0.000 0.447 149 T N -0.525 113.975 114.554 -0.089 0.000 2.720 149 T HA -0.217 4.133 4.350 0.000 0.000 0.268 149 T C 1.668 176.370 174.700 0.004 0.000 1.037 149 T CA 1.758 63.849 62.100 -0.015 0.000 1.144 149 T CB -0.443 68.458 68.868 0.054 0.000 0.864 149 T HN 0.461 nan 8.240 nan 0.000 0.444 150 D N 0.144 120.537 120.400 -0.011 0.000 2.149 150 D HA -0.070 4.570 4.640 0.000 0.000 0.198 150 D C 1.459 177.696 176.300 -0.105 0.000 0.990 150 D CA 1.170 55.149 54.000 -0.035 0.000 0.839 150 D CB -0.265 40.533 40.800 -0.004 0.000 0.948 150 D HN 0.504 nan 8.370 nan 0.000 0.460 151 Y N -0.182 120.118 120.300 -0.001 0.000 2.511 151 Y HA 0.041 4.591 4.550 -0.000 0.000 0.279 151 Y C 2.031 177.913 175.900 -0.030 0.000 1.157 151 Y CA 0.737 58.845 58.100 0.013 0.000 1.300 151 Y CB 0.224 38.712 38.460 0.047 0.000 1.052 151 Y HN 0.042 nan 8.280 nan 0.000 0.529 152 T N -4.399 110.187 114.554 0.054 0.000 2.709 152 T HA 0.334 4.684 4.350 0.000 0.000 0.174 152 T C 2.148 176.831 174.700 -0.029 0.000 0.774 152 T CA 0.358 62.447 62.100 -0.019 0.000 1.309 152 T CB -0.767 68.045 68.868 -0.093 0.000 2.586 152 T HN -0.079 nan 8.240 nan 0.000 0.401 153 A N 1.089 123.890 122.820 -0.031 0.000 1.940 153 A HA 0.370 4.690 4.320 0.000 0.000 0.219 153 A C 2.206 179.795 177.584 0.009 0.000 1.176 153 A CA 1.877 53.909 52.037 -0.008 0.000 0.631 153 A CB -1.767 17.241 19.000 0.013 0.000 0.814 153 A HN 2.062 nan 8.150 nan 0.000 0.446 154 G N -1.285 107.523 108.800 0.013 0.000 2.221 154 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 154 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 154 G C 0.037 174.965 174.900 0.047 0.000 1.041 154 G CA 0.219 45.328 45.100 0.015 0.000 0.807 154 G HN 0.565 nan 8.290 nan 0.000 0.502 155 L N 0.132 121.401 121.223 0.076 0.000 2.628 155 L HA 0.085 4.425 4.340 0.000 0.000 0.274 155 L C 1.600 178.547 176.870 0.128 0.000 1.209 155 L CA 0.028 54.931 54.840 0.106 0.000 0.930 155 L CB 0.224 42.366 42.059 0.138 0.000 1.183 155 L HN 0.206 nan 8.230 nan 0.000 0.492 156 I N 3.629 124.263 120.570 0.106 0.000 2.683 156 I HA -0.182 3.988 4.170 0.000 0.000 0.286 156 I C 0.372 176.589 176.117 0.167 0.000 1.175 156 I CA 0.219 61.588 61.300 0.115 0.000 1.429 156 I CB 0.151 38.195 38.000 0.073 0.000 1.371 156 I HN 0.472 nan 8.210 nan 0.000 0.569 157 Y N 7.344 127.661 120.300 0.029 0.000 3.028 157 Y HA 0.071 4.621 4.550 0.000 0.000 0.381 157 Y C 0.362 176.283 175.900 0.035 0.000 1.139 157 Y CA -0.051 58.066 58.100 0.028 0.000 2.013 157 Y CB -0.507 37.958 38.460 0.007 0.000 2.146 157 Y HN 0.504 nan 8.280 nan 0.000 0.412 158 Q N 0.035 119.813 119.800 -0.037 0.000 2.527 158 Q HA 0.347 4.687 4.340 0.000 0.000 0.280 158 Q C -0.496 175.475 176.000 -0.048 0.000 0.977 158 Q CA -1.101 54.668 55.803 -0.056 0.000 0.837 158 Q CB 1.239 29.983 28.738 0.009 0.000 1.454 158 Q HN 0.257 nan 8.270 nan 0.000 0.387 159 N N 0.973 119.642 118.700 -0.051 0.000 1.202 159 N HA -0.289 4.451 4.740 0.000 0.000 0.108 159 N C 0.624 176.100 175.510 -0.057 0.000 0.816 159 N CA 1.591 54.608 53.050 -0.056 0.000 0.848 159 N CB -0.808 37.644 38.487 -0.058 0.000 0.972 159 N HN 0.896 nan 8.380 nan 0.000 0.645 160 E N 0.503 120.640 120.200 -0.105 0.000 2.110 160 E HA -0.126 4.224 4.350 0.000 0.000 0.193 160 E C 1.917 178.603 176.600 0.143 0.000 0.988 160 E CA 1.765 58.090 56.400 -0.126 0.000 0.804 160 E CB -0.164 29.322 29.700 -0.358 0.000 0.745 160 E HN 0.616 nan 8.360 nan 0.000 0.458 161 S N 0.086 115.842 115.700 0.094 0.000 2.402 161 S HA -0.073 4.397 4.470 0.000 0.000 0.229 161 S C 2.160 176.837 174.600 0.128 0.000 1.021 161 S CA 0.907 59.187 58.200 0.134 0.000 0.974 161 S CB -0.463 62.792 63.200 0.093 0.000 0.800 161 S HN 0.303 nan 8.310 nan 0.000 0.484 162 G N 1.431 110.258 108.800 0.045 0.000 2.403 162 G HA2 0.155 4.115 3.960 0.000 0.000 0.216 162 G HA3 0.155 4.115 3.960 0.000 0.000 0.216 162 G C 1.631 176.501 174.900 -0.049 0.000 1.154 162 G CA 0.603 45.655 45.100 -0.081 0.000 0.784 162 G HN 0.733 nan 8.290 nan 0.000 0.538 163 A N 0.691 123.558 122.820 0.078 0.000 1.930 163 A HA 0.091 4.411 4.320 0.000 0.000 0.217 163 A C 2.360 180.083 177.584 0.232 0.000 1.175 163 A CA 1.095 53.245 52.037 0.189 0.000 0.627 163 A CB -0.298 18.951 19.000 0.413 0.000 0.815 163 A HN 0.379 nan 8.150 nan 0.000 0.443 164 I N -0.087 120.659 120.570 0.293 0.000 2.252 164 I HA -0.230 3.940 4.170 0.000 0.000 0.245 164 I C 2.506 178.740 176.117 0.196 0.000 1.102 164 I CA 1.238 62.675 61.300 0.228 0.000 1.385 164 I CB -0.422 37.729 38.000 0.251 0.000 1.064 164 I HN 0.411 nan 8.210 nan 0.000 0.414 165 N N 1.094 119.915 118.700 0.202 0.000 2.069 165 N HA -0.241 4.499 4.740 0.000 0.000 0.191 165 N C 1.774 177.430 175.510 0.243 0.000 1.031 165 N CA 1.701 54.900 53.050 0.248 0.000 0.852 165 N CB -0.058 38.628 38.487 0.332 0.000 1.018 165 N HN 0.252 nan 8.380 nan 0.000 0.423 166 E N 0.656 120.987 120.200 0.219 0.000 2.051 166 E HA -0.073 4.277 4.350 0.000 0.000 0.192 166 E C 1.905 178.568 176.600 0.105 0.000 0.991 166 E CA 1.022 57.532 56.400 0.185 0.000 0.799 166 E CB -0.524 29.225 29.700 0.081 0.000 0.748 166 E HN 0.469 nan 8.360 nan 0.000 0.449 167 A N 1.571 124.454 122.820 0.105 0.000 1.902 167 A HA -0.175 4.145 4.320 0.000 0.000 0.217 167 A C 2.210 179.817 177.584 0.039 0.000 1.181 167 A CA 1.168 53.247 52.037 0.069 0.000 0.623 167 A CB -0.519 18.513 19.000 0.054 0.000 0.818 167 A HN 0.160 nan 8.150 nan 0.000 0.443 168 I N 0.217 120.847 120.570 0.100 0.000 2.208 168 I HA -0.199 3.971 4.170 0.000 0.000 0.245 168 I C 2.582 178.771 176.117 0.120 0.000 1.097 168 I CA 1.853 63.260 61.300 0.179 0.000 1.363 168 I CB -1.472 36.688 38.000 0.266 0.000 1.051 168 I HN 0.237 nan 8.210 nan 0.000 0.413 169 S N 0.407 116.032 115.700 -0.125 0.000 2.383 169 S HA -0.155 4.315 4.470 0.000 0.000 0.227 169 S C 1.571 176.053 174.600 -0.196 0.000 1.026 169 S CA 1.149 59.091 58.200 -0.430 0.000 0.981 169 S CB -0.140 62.194 63.200 -1.443 0.000 0.818 169 S HN 0.426 nan 8.310 nan 0.000 0.472 170 D N 1.363 121.756 120.400 -0.011 0.000 2.117 170 D HA 0.023 4.663 4.640 0.000 0.000 0.198 170 D C 1.847 178.154 176.300 0.012 0.000 0.982 170 D CA 0.703 54.789 54.000 0.143 0.000 0.828 170 D CB -0.317 40.576 40.800 0.156 0.000 0.967 170 D HN 0.334 nan 8.370 nan 0.000 0.464 171 I N 0.062 120.582 120.570 -0.084 0.000 2.099 171 I HA -0.287 3.883 4.170 0.000 0.000 0.239 171 I C 2.064 177.974 176.117 -0.345 0.000 1.066 171 I CA 1.055 62.198 61.300 -0.263 0.000 1.324 171 I CB -0.271 37.428 38.000 -0.502 0.000 1.037 171 I HN -0.091 nan 8.210 nan 0.000 0.401 172 F N 0.816 120.735 119.950 -0.052 0.000 2.293 172 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 172 F C 2.466 178.163 175.800 -0.172 0.000 1.086 172 F CA 1.182 59.128 58.000 -0.090 0.000 1.375 172 F CB -1.190 37.835 39.000 0.041 0.000 1.045 172 F HN 0.014 nan 8.300 nan 0.000 0.516 173 G N -0.933 107.889 108.800 0.037 0.000 2.418 173 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 173 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 173 G C 1.773 176.617 174.900 -0.093 0.000 1.158 173 G CA 1.462 46.565 45.100 0.005 0.000 0.771 173 G HN 0.279 nan 8.290 nan 0.000 0.545 174 T N 1.227 115.711 114.554 -0.116 0.000 2.777 174 T HA 0.024 4.374 4.350 0.000 0.000 0.266 174 T C 2.430 177.030 174.700 -0.167 0.000 1.040 174 T CA 0.655 62.648 62.100 -0.179 0.000 1.141 174 T CB -0.179 68.551 68.868 -0.230 0.000 0.868 174 T HN 0.132 nan 8.240 nan 0.000 0.444 175 L N 0.804 121.889 121.223 -0.229 0.000 2.131 175 L HA -0.075 4.265 4.340 0.000 0.000 0.210 175 L C 2.563 179.250 176.870 -0.305 0.000 1.092 175 L CA 0.803 55.511 54.840 -0.220 0.000 0.759 175 L CB -0.587 41.347 42.059 -0.208 0.000 0.903 175 L HN 0.161 nan 8.230 nan 0.000 0.435 176 V N -0.260 119.370 119.914 -0.474 0.000 2.427 176 V HA -0.261 3.859 4.120 0.000 0.000 0.248 176 V C 2.436 178.455 176.094 -0.126 0.000 1.051 176 V CA 1.770 63.803 62.300 -0.445 0.000 1.048 176 V CB -0.354 31.233 31.823 -0.393 0.000 0.666 176 V HN 0.489 nan 8.190 nan 0.000 0.456 177 E N -0.272 119.832 120.200 -0.161 0.000 2.077 177 E HA -0.228 4.122 4.350 0.000 0.000 0.193 177 E C 2.068 178.549 176.600 -0.199 0.000 0.989 177 E CA 1.522 57.799 56.400 -0.204 0.000 0.800 177 E CB -0.149 29.376 29.700 -0.291 0.000 0.746 177 E HN 0.579 nan 8.360 nan 0.000 0.452 178 F N -0.480 119.362 119.950 -0.179 0.000 2.163 178 F HA -0.131 4.396 4.527 0.000 0.000 0.297 178 F C 2.208 177.989 175.800 -0.031 0.000 1.094 178 F CA 1.326 59.248 58.000 -0.130 0.000 1.290 178 F CB -0.534 38.362 39.000 -0.173 0.000 1.017 178 F HN 0.166 nan 8.300 nan 0.000 0.483 179 Y N 0.660 121.000 120.300 0.066 0.000 2.165 179 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 179 Y C 2.241 178.166 175.900 0.041 0.000 1.155 179 Y CA 1.488 59.630 58.100 0.070 0.000 1.164 179 Y CB -0.624 37.894 38.460 0.097 0.000 0.978 179 Y HN -0.033 nan 8.280 nan 0.000 0.513 180 A N 0.016 122.839 122.820 0.005 0.000 2.167 180 A HA -0.039 4.281 4.320 0.000 0.000 0.214 180 A C 1.098 178.634 177.584 -0.080 0.000 1.151 180 A CA 0.815 52.809 52.037 -0.072 0.000 0.735 180 A CB -0.762 18.265 19.000 0.044 0.000 0.802 180 A HN 0.683 nan 8.150 nan 0.000 0.467 181 N N -0.757 117.895 118.700 -0.081 0.000 2.725 181 N HA -0.155 4.585 4.740 0.000 0.000 0.251 181 N C -0.594 174.855 175.510 -0.101 0.000 1.031 181 N CA 0.887 53.883 53.050 -0.090 0.000 0.720 181 N CB -1.425 37.028 38.487 -0.057 0.000 0.930 181 N HN 0.499 nan 8.380 nan 0.000 0.543 182 K N 1.537 121.858 120.400 -0.132 0.000 2.291 182 K HA 0.146 4.466 4.320 0.000 0.000 0.242 182 K C -0.102 176.398 176.600 -0.166 0.000 1.098 182 K CA -0.569 55.651 56.287 -0.112 0.000 1.036 182 K CB 0.072 32.513 32.500 -0.098 0.000 1.655 182 K HN 0.309 nan 8.250 nan 0.000 0.432 183 N N 2.487 121.100 118.700 -0.145 0.000 2.678 183 N HA -0.148 4.592 4.740 0.000 0.000 0.268 183 N C -2.483 172.866 175.510 -0.268 0.000 1.010 183 N CA 0.509 53.465 53.050 -0.156 0.000 0.784 183 N CB -0.779 37.647 38.487 -0.102 0.000 0.905 183 N HN 0.440 nan 8.380 nan 0.000 0.552 184 P HA 0.162 nan 4.420 nan 0.000 0.271 184 P C -0.162 176.682 177.300 -0.759 0.000 1.218 184 P CA 0.384 62.962 63.100 -0.871 0.000 0.780 184 P CB 0.860 31.638 31.700 -1.536 0.000 0.901 185 D N 0.047 120.014 120.400 -0.722 0.000 2.768 185 D HA 0.263 4.903 4.640 0.000 0.000 0.327 185 D C -1.166 175.006 176.300 -0.214 0.000 1.302 185 D CA -0.609 53.240 54.000 -0.252 0.000 0.897 185 D CB -0.155 40.599 40.800 -0.077 0.000 1.420 185 D HN 0.237 nan 8.370 nan 0.000 0.494 186 W N 0.188 121.562 121.300 0.124 0.000 3.015 186 W HA 0.344 5.004 4.660 0.000 0.000 0.429 186 W C -0.171 176.368 176.519 0.033 0.000 0.976 186 W CA -0.385 57.037 57.345 0.129 0.000 2.086 186 W CB 0.548 30.097 29.460 0.148 0.000 1.125 186 W HN 0.058 nan 8.180 nan 0.000 0.721 187 E N 0.693 120.967 120.200 0.123 0.000 2.222 187 E HA 0.412 4.762 4.350 0.000 0.000 0.267 187 E C -0.260 176.348 176.600 0.013 0.000 0.963 187 E CA -0.810 55.638 56.400 0.080 0.000 0.837 187 E CB 2.381 32.121 29.700 0.067 0.000 1.183 187 E HN -0.191 nan 8.360 nan 0.000 0.403 188 I N 0.557 121.117 120.570 -0.016 0.000 2.389 188 I HA 0.254 4.424 4.170 0.000 0.000 0.288 188 I C 1.104 177.169 176.117 -0.087 0.000 0.999 188 I CA -0.208 61.067 61.300 -0.042 0.000 1.129 188 I CB 0.591 38.579 38.000 -0.020 0.000 1.288 188 I HN 0.801 nan 8.210 nan 0.000 0.444 189 G N 5.369 114.142 108.800 -0.044 0.000 2.143 189 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 189 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 189 G C 1.006 175.942 174.900 0.060 0.000 0.991 189 G CA 0.577 45.687 45.100 0.017 0.000 0.689 189 G HN 0.761 nan 8.290 nan 0.000 0.522 190 E N 0.747 120.956 120.200 0.014 0.000 2.160 190 E HA -0.155 4.195 4.350 0.000 0.000 0.195 190 E C 1.303 177.947 176.600 0.074 0.000 0.991 190 E CA 1.659 58.089 56.400 0.049 0.000 0.810 190 E CB -0.391 29.321 29.700 0.020 0.000 0.742 190 E HN 0.439 nan 8.360 nan 0.000 0.466 191 D N 0.901 121.332 120.400 0.051 0.000 2.269 191 D HA -0.066 4.574 4.640 0.000 0.000 0.208 191 D C 1.898 178.255 176.300 0.096 0.000 0.963 191 D CA 1.594 55.625 54.000 0.051 0.000 0.864 191 D CB 0.409 41.218 40.800 0.015 0.000 0.936 191 D HN 0.363 nan 8.370 nan 0.000 0.505 192 V N -2.876 117.139 119.914 0.167 0.000 3.477 192 V HA 0.241 4.361 4.120 0.000 0.000 0.297 192 V C 0.155 176.469 176.094 0.366 0.000 1.433 192 V CA -0.656 61.792 62.300 0.246 0.000 1.052 192 V CB -0.711 31.267 31.823 0.259 0.000 0.895 192 V HN -0.114 nan 8.190 nan 0.000 0.438 193 Y N 3.515 123.873 120.300 0.096 0.000 2.304 193 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 193 Y C 1.227 177.024 175.900 -0.171 0.000 1.123 193 Y CA 0.163 58.165 58.100 -0.164 0.000 1.218 193 Y CB 0.823 39.159 38.460 -0.206 0.000 1.207 193 Y HN 0.590 nan 8.280 nan 0.000 0.495 194 T N 5.409 119.488 114.554 -0.792 0.000 2.835 194 T HA -0.134 4.217 4.350 0.000 0.000 0.469 194 T C -1.795 172.753 174.700 -0.253 0.000 0.780 194 T CA 0.111 61.855 62.100 -0.593 0.000 2.422 194 T CB -1.070 67.342 68.868 -0.760 0.000 1.640 194 T HN 0.694 nan 8.240 nan 0.000 0.525 195 P HA -0.085 nan 4.420 nan 0.000 0.220 195 P C 1.685 178.949 177.300 -0.060 0.000 1.144 195 P CA 1.623 64.686 63.100 -0.062 0.000 0.800 195 P CB -0.482 31.204 31.700 -0.025 0.000 0.772 196 G N -0.919 107.829 108.800 -0.086 0.000 2.880 196 G HA2 0.146 4.106 3.960 0.000 0.000 0.209 196 G HA3 0.146 4.106 3.960 0.000 0.000 0.209 196 G C 0.678 175.541 174.900 -0.062 0.000 1.157 196 G CA -0.043 45.018 45.100 -0.064 0.000 0.779 196 G HN 0.251 nan 8.290 nan 0.000 0.539 197 I N 1.165 121.685 120.570 -0.083 0.000 2.418 197 I HA 0.291 4.462 4.170 0.000 0.000 0.287 197 I C -0.391 175.709 176.117 -0.028 0.000 1.008 197 I CA -0.497 60.769 61.300 -0.057 0.000 1.104 197 I CB 2.192 40.145 38.000 -0.078 0.000 1.264 197 I HN -0.181 nan 8.210 nan 0.000 0.438 198 S N 3.330 119.028 115.700 -0.004 0.000 2.610 198 S HA 0.554 5.024 4.470 0.000 0.000 0.273 198 S C 1.049 175.671 174.600 0.037 0.000 1.274 198 S CA 0.388 58.596 58.200 0.014 0.000 1.023 198 S CB 1.494 64.700 63.200 0.011 0.000 0.962 198 S HN 1.087 nan 8.310 nan 0.000 0.523 199 G N 1.641 110.471 108.800 0.049 0.000 2.184 199 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 199 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 199 G C -0.170 174.806 174.900 0.126 0.000 0.975 199 G CA 0.480 45.623 45.100 0.072 0.000 0.642 199 G HN 0.808 nan 8.290 nan 0.000 0.536 200 D N 0.101 120.586 120.400 0.142 0.000 2.494 200 D HA 0.799 5.439 4.640 0.000 0.000 0.259 200 D C 0.409 176.790 176.300 0.135 0.000 1.109 200 D CA 0.116 54.251 54.000 0.224 0.000 1.040 200 D CB 1.412 42.355 40.800 0.237 0.000 1.175 200 D HN 1.036 nan 8.370 nan 0.000 0.584 201 S N -1.440 114.186 115.700 -0.123 0.000 2.661 201 S HA 0.272 4.742 4.470 0.000 0.000 0.268 201 S C 0.239 174.218 174.600 -1.035 0.000 1.162 201 S CA -0.785 57.202 58.200 -0.355 0.000 0.817 201 S CB 0.809 63.894 63.200 -0.191 0.000 1.141 201 S HN 0.293 nan 8.310 nan 0.000 0.477 202 L N 0.717 121.361 121.223 -0.966 0.000 2.072 202 L HA 0.436 4.776 4.340 0.000 0.000 0.205 202 L C 0.882 177.381 176.870 -0.618 0.000 1.079 202 L CA 1.636 55.904 54.840 -0.953 0.000 0.752 202 L CB -0.609 41.113 42.059 -0.561 0.000 0.906 202 L HN 0.739 nan 8.230 nan 0.000 0.436 203 R N -2.214 118.061 120.500 -0.376 0.000 2.764 203 R HA 0.487 4.828 4.340 0.000 0.000 0.270 203 R C -1.220 175.137 176.300 0.095 0.000 1.014 203 R CA -0.531 55.534 56.100 -0.059 0.000 0.904 203 R CB 1.835 32.147 30.300 0.019 0.000 1.236 203 R HN -0.058 nan 8.270 nan 0.000 0.466 204 S N 0.883 116.727 115.700 0.241 0.000 2.532 204 S HA 0.349 4.819 4.470 0.000 0.000 0.299 204 S C 0.461 175.108 174.600 0.078 0.000 1.105 204 S CA -0.631 57.678 58.200 0.182 0.000 1.018 204 S CB 1.393 64.704 63.200 0.185 0.000 1.021 204 S HN 0.672 nan 8.310 nan 0.000 0.483 205 M N 2.858 122.502 119.600 0.074 0.000 2.394 205 M HA 0.010 4.490 4.480 0.000 0.000 0.266 205 M C 2.260 178.418 176.300 -0.237 0.000 1.098 205 M CA 1.009 56.331 55.300 0.037 0.000 1.149 205 M CB -0.319 32.434 32.600 0.255 0.000 1.369 205 M HN 0.814 nan 8.290 nan 0.000 0.450 206 S N -0.587 114.828 115.700 -0.475 0.000 2.387 206 S HA -0.095 4.375 4.470 0.000 0.000 0.226 206 S C 0.667 174.880 174.600 -0.645 0.000 1.026 206 S CA 1.112 58.592 58.200 -1.200 0.000 0.972 206 S CB -0.094 62.451 63.200 -1.091 0.000 0.814 206 S HN 0.404 nan 8.310 nan 0.000 0.477 207 D N 0.977 121.181 120.400 -0.326 0.000 2.586 207 D HA 0.426 5.066 4.640 0.000 0.000 0.254 207 D C -2.480 173.752 176.300 -0.114 0.000 1.248 207 D CA -2.102 51.773 54.000 -0.209 0.000 0.843 207 D CB 1.384 42.067 40.800 -0.195 0.000 1.332 207 D HN -0.079 nan 8.370 nan 0.000 0.523 208 P HA -0.136 nan 4.420 nan 0.000 0.216 208 P C 1.272 178.589 177.300 0.029 0.000 1.153 208 P CA 1.466 64.584 63.100 0.031 0.000 0.858 208 P CB 0.290 32.023 31.700 0.055 0.000 0.789 209 A N -0.222 122.604 122.820 0.010 0.000 2.076 209 A HA -0.251 4.069 4.320 0.000 0.000 0.220 209 A C 2.233 179.769 177.584 -0.080 0.000 1.160 209 A CA 1.732 53.772 52.037 0.005 0.000 0.653 209 A CB -1.238 17.780 19.000 0.030 0.000 0.801 209 A HN 0.146 nan 8.150 nan 0.000 0.455 210 K N -1.573 118.707 120.400 -0.200 0.000 2.113 210 K HA -0.193 4.127 4.320 0.000 0.000 0.208 210 K C 0.311 176.567 176.600 -0.574 0.000 1.047 210 K CA 1.735 57.758 56.287 -0.441 0.000 0.928 210 K CB -0.230 31.879 32.500 -0.651 0.000 0.716 210 K HN 0.585 nan 8.250 nan 0.000 0.446 211 Y N -0.620 119.680 120.300 0.000 0.000 2.681 211 Y HA 0.288 4.839 4.550 0.000 0.000 0.267 211 Y C 0.945 176.849 175.900 0.006 0.000 1.166 211 Y CA -0.111 57.989 58.100 -0.000 0.000 1.209 211 Y CB 0.921 39.370 38.460 -0.018 0.000 1.161 211 Y HN 0.264 nan 8.280 nan 0.000 0.534 212 G N -0.127 108.721 108.800 0.080 0.000 2.148 212 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 212 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 212 G C -0.314 174.631 174.900 0.075 0.000 0.981 212 G CA 0.100 45.241 45.100 0.068 0.000 0.670 212 G HN 0.287 nan 8.290 nan 0.000 0.528 213 D N 1.345 121.802 120.400 0.095 0.000 2.175 213 D HA 0.464 5.104 4.640 0.000 0.000 0.248 213 D C -1.944 174.426 176.300 0.117 0.000 1.047 213 D CA -1.289 52.773 54.000 0.104 0.000 0.883 213 D CB 1.678 42.549 40.800 0.118 0.000 1.180 213 D HN 0.154 nan 8.370 nan 0.000 0.438 214 P HA 0.060 nan 4.420 nan 0.000 0.268 214 P C -0.186 177.235 177.300 0.201 0.000 1.205 214 P CA -0.132 63.071 63.100 0.173 0.000 0.771 214 P CB 0.826 32.632 31.700 0.177 0.000 0.858 215 D N -0.442 120.123 120.400 0.275 0.000 2.535 215 D HA 0.105 4.745 4.640 0.000 0.000 0.229 215 D C 0.071 176.691 176.300 0.533 0.000 1.238 215 D CA 0.051 54.259 54.000 0.345 0.000 0.824 215 D CB -0.257 40.761 40.800 0.363 0.000 1.045 215 D HN 0.428 nan 8.370 nan 0.000 0.500 216 H N -0.789 118.445 119.070 0.274 0.000 3.085 216 H HA 0.056 4.612 4.556 0.000 0.000 0.356 216 H C -0.806 174.638 175.328 0.193 0.000 1.178 216 H CA -0.563 55.593 56.048 0.180 0.000 1.214 216 H CB 1.291 30.980 29.762 -0.123 0.000 1.881 216 H HN -0.173 nan 8.280 nan 0.000 0.538 217 Y N 3.037 123.207 120.300 -0.217 0.000 2.256 217 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 217 Y C 2.433 178.395 175.900 0.103 0.000 1.155 217 Y CA 2.443 60.545 58.100 0.004 0.000 1.203 217 Y CB 0.120 38.556 38.460 -0.041 0.000 0.980 217 Y HN 0.570 nan 8.280 nan 0.000 0.530 218 S N -0.950 114.927 115.700 0.294 0.000 2.474 218 S HA -0.104 4.366 4.470 0.000 0.000 0.235 218 S C 1.358 175.983 174.600 0.041 0.000 0.997 218 S CA 0.925 59.211 58.200 0.143 0.000 0.949 218 S CB -0.311 62.990 63.200 0.167 0.000 0.766 218 S HN 0.488 nan 8.310 nan 0.000 0.517 219 K N 1.497 121.946 120.400 0.082 0.000 2.440 219 K HA 0.168 4.488 4.320 0.000 0.000 0.206 219 K C 0.299 176.933 176.600 0.057 0.000 1.025 219 K CA -0.393 55.935 56.287 0.068 0.000 1.135 219 K CB 0.368 32.938 32.500 0.116 0.000 0.856 219 K HN 0.550 nan 8.250 nan 0.000 0.502 220 R N 0.466 120.948 120.500 -0.031 0.000 2.643 220 R HA 0.003 4.343 4.340 0.000 0.000 0.270 220 R C -0.587 175.724 176.300 0.019 0.000 1.061 220 R CA -0.377 55.706 56.100 -0.030 0.000 1.107 220 R CB 0.140 30.287 30.300 -0.255 0.000 0.999 220 R HN -0.055 nan 8.270 nan 0.000 0.460 221 Y N 2.492 122.768 120.300 -0.041 0.000 2.359 221 Y HA 0.086 4.636 4.550 0.000 0.000 0.334 221 Y C 0.638 176.501 175.900 -0.062 0.000 1.058 221 Y CA 0.175 58.257 58.100 -0.030 0.000 1.244 221 Y CB 1.273 39.737 38.460 0.006 0.000 1.187 221 Y HN 0.846 nan 8.280 nan 0.000 0.510 222 T N 1.445 115.638 114.554 -0.601 0.000 3.054 222 T HA 0.362 4.712 4.350 0.000 0.000 0.255 222 T C 0.935 175.236 174.700 -0.664 0.000 1.035 222 T CA 0.137 61.928 62.100 -0.515 0.000 0.941 222 T CB -0.233 68.462 68.868 -0.289 0.000 1.026 222 T HN 0.730 nan 8.240 nan 0.000 0.533 223 G N 1.656 109.667 108.800 -1.315 0.000 2.489 223 G HA2 0.379 4.339 3.960 0.000 0.000 0.271 223 G HA3 0.379 4.339 3.960 0.000 0.000 0.271 223 G C 0.973 175.677 174.900 -0.327 0.000 1.427 223 G CA 0.338 44.991 45.100 -0.745 0.000 1.057 223 G HN 0.373 nan 8.290 nan 0.000 0.532 224 T N -2.935 111.612 114.554 -0.012 0.000 3.023 224 T HA 0.230 4.581 4.350 0.000 0.000 0.253 224 T C 0.885 175.689 174.700 0.173 0.000 1.038 224 T CA 0.018 62.159 62.100 0.069 0.000 0.962 224 T CB 0.028 68.917 68.868 0.036 0.000 1.018 224 T HN 0.445 nan 8.240 nan 0.000 0.521 225 Q N 1.590 121.569 119.800 0.299 0.000 2.421 225 Q HA 0.230 4.570 4.340 0.000 0.000 0.255 225 Q C -0.056 176.063 176.000 0.198 0.000 1.013 225 Q CA 0.212 56.139 55.803 0.207 0.000 0.895 225 Q CB 0.254 29.079 28.738 0.145 0.000 1.271 225 Q HN 0.325 nan 8.270 nan 0.000 0.460 226 D N 1.342 121.818 120.400 0.126 0.000 2.723 226 D HA -0.239 4.401 4.640 0.000 0.000 0.236 226 D C -1.064 175.311 176.300 0.125 0.000 1.138 226 D CA 1.132 55.216 54.000 0.140 0.000 0.676 226 D CB -1.651 39.224 40.800 0.124 0.000 1.069 226 D HN 0.897 nan 8.370 nan 0.000 0.430 227 N N -1.217 117.547 118.700 0.107 0.000 2.735 227 N HA -0.168 4.572 4.740 0.000 0.000 0.248 227 N C 0.814 176.348 175.510 0.040 0.000 1.083 227 N CA 1.597 54.681 53.050 0.058 0.000 0.703 227 N CB -1.194 37.298 38.487 0.010 0.000 1.005 227 N HN 0.915 nan 8.380 nan 0.000 0.550 228 G N -1.660 107.204 108.800 0.107 0.000 2.149 228 G HA2 0.123 4.083 3.960 0.000 0.000 0.235 228 G HA3 0.123 4.083 3.960 0.000 0.000 0.235 228 G C 0.759 175.775 174.900 0.194 0.000 1.018 228 G CA 0.478 45.636 45.100 0.097 0.000 0.728 228 G HN 1.570 nan 8.290 nan 0.000 0.508 229 G N -1.981 106.990 108.800 0.285 0.000 2.256 229 G HA2 -0.000 3.960 3.960 0.000 0.000 0.272 229 G HA3 -0.000 3.960 3.960 0.000 0.000 0.272 229 G C 1.662 176.630 174.900 0.113 0.000 1.076 229 G CA 1.392 46.642 45.100 0.250 0.000 0.882 229 G HN 2.173 nan 8.290 nan 0.000 0.497 230 V N -3.440 116.467 119.914 -0.011 0.000 2.490 230 V HA -0.091 4.029 4.120 0.000 0.000 0.250 230 V C 1.977 177.975 176.094 -0.160 0.000 1.061 230 V CA 2.519 64.714 62.300 -0.176 0.000 1.064 230 V CB -0.613 30.876 31.823 -0.558 0.000 0.670 230 V HN 0.533 nan 8.190 nan 0.000 0.461 231 H N -0.772 118.334 119.070 0.059 0.000 2.539 231 H HA 0.437 4.993 4.556 0.000 0.000 0.269 231 H C 1.740 177.113 175.328 0.076 0.000 0.980 231 H CA 0.957 57.061 56.048 0.094 0.000 1.152 231 H CB 0.200 30.015 29.762 0.089 0.000 1.407 231 H HN 0.438 nan 8.280 nan 0.000 0.564 232 I N -0.369 120.293 120.570 0.154 0.000 2.900 232 I HA -0.083 4.087 4.170 0.000 0.000 0.251 232 I C 1.383 177.597 176.117 0.161 0.000 1.102 232 I CA 0.219 61.588 61.300 0.115 0.000 1.457 232 I CB 0.100 38.112 38.000 0.019 0.000 1.285 232 I HN 0.110 nan 8.210 nan 0.000 0.459 233 N N 1.159 119.980 118.700 0.202 0.000 2.520 233 N HA -0.103 4.637 4.740 0.000 0.000 0.185 233 N C 1.881 177.588 175.510 0.329 0.000 1.068 233 N CA 1.343 54.569 53.050 0.293 0.000 0.911 233 N CB -0.254 38.421 38.487 0.313 0.000 0.961 233 N HN 0.366 nan 8.380 nan 0.000 0.446 234 S N -0.575 115.259 115.700 0.225 0.000 2.442 234 S HA -0.051 4.419 4.470 0.000 0.000 0.236 234 S C 2.114 176.781 174.600 0.112 0.000 1.007 234 S CA 0.966 59.262 58.200 0.160 0.000 0.965 234 S CB -0.787 62.493 63.200 0.133 0.000 0.773 234 S HN 0.316 nan 8.310 nan 0.000 0.504 235 G N 2.142 111.021 108.800 0.133 0.000 2.450 235 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 235 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 235 G C 1.331 176.279 174.900 0.079 0.000 1.130 235 G CA 0.981 46.143 45.100 0.103 0.000 0.760 235 G HN 0.599 nan 8.290 nan 0.000 0.557 236 I N 0.704 121.343 120.570 0.116 0.000 2.226 236 I HA -0.126 4.044 4.170 0.000 0.000 0.245 236 I C 2.424 178.501 176.117 -0.067 0.000 1.100 236 I CA 0.604 61.959 61.300 0.092 0.000 1.374 236 I CB -0.132 38.015 38.000 0.245 0.000 1.057 236 I HN 0.074 nan 8.210 nan 0.000 0.413 237 I N 0.676 121.158 120.570 -0.147 0.000 2.353 237 I HA -0.178 3.992 4.170 0.000 0.000 0.248 237 I C 2.129 178.162 176.117 -0.139 0.000 1.119 237 I CA 1.292 62.477 61.300 -0.192 0.000 1.417 237 I CB -1.581 36.310 38.000 -0.182 0.000 1.078 237 I HN 0.274 nan 8.210 nan 0.000 0.421 238 N N 1.475 120.132 118.700 -0.072 0.000 2.120 238 N HA -0.216 4.524 4.740 0.000 0.000 0.188 238 N C 1.829 177.300 175.510 -0.065 0.000 1.024 238 N CA 1.217 54.239 53.050 -0.047 0.000 0.852 238 N CB -0.299 38.201 38.487 0.021 0.000 1.003 238 N HN 0.237 nan 8.380 nan 0.000 0.424 239 K N 1.145 121.496 120.400 -0.081 0.000 2.057 239 K HA 0.064 4.384 4.320 0.000 0.000 0.207 239 K C 1.774 178.283 176.600 -0.153 0.000 1.049 239 K CA 1.340 57.556 56.287 -0.119 0.000 0.931 239 K CB -0.619 31.800 32.500 -0.136 0.000 0.714 239 K HN 0.113 nan 8.250 nan 0.000 0.440 240 A N 0.521 123.205 122.820 -0.227 0.000 1.908 240 A HA -0.081 4.239 4.320 0.000 0.000 0.218 240 A C 2.384 179.785 177.584 -0.305 0.000 1.181 240 A CA 2.143 53.958 52.037 -0.370 0.000 0.627 240 A CB -1.116 17.442 19.000 -0.736 0.000 0.818 240 A HN 0.438 nan 8.150 nan 0.000 0.445 241 A N -1.555 121.103 122.820 -0.269 0.000 1.902 241 A HA -0.092 4.228 4.320 0.000 0.000 0.217 241 A C 2.142 179.570 177.584 -0.261 0.000 1.181 241 A CA 1.653 53.509 52.037 -0.302 0.000 0.623 241 A CB -0.812 17.915 19.000 -0.454 0.000 0.818 241 A HN 0.769 nan 8.150 nan 0.000 0.443 242 Y N 0.580 120.649 120.300 -0.385 0.000 2.181 242 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 242 Y C 1.915 177.482 175.900 -0.555 0.000 1.146 242 Y CA 1.869 59.568 58.100 -0.668 0.000 1.164 242 Y CB -0.324 37.783 38.460 -0.587 0.000 0.982 242 Y HN 0.213 nan 8.280 nan 0.000 0.515 243 L N -0.352 120.622 121.223 -0.416 0.000 2.046 243 L HA -0.238 4.102 4.340 0.000 0.000 0.208 243 L C 2.474 179.132 176.870 -0.353 0.000 1.077 243 L CA 1.528 56.133 54.840 -0.393 0.000 0.747 243 L CB -0.607 41.333 42.059 -0.198 0.000 0.896 243 L HN 0.276 nan 8.230 nan 0.000 0.432 244 I N -0.952 119.462 120.570 -0.260 0.000 2.208 244 I HA -0.345 3.825 4.170 0.000 0.000 0.245 244 I C 2.832 178.829 176.117 -0.200 0.000 1.097 244 I CA 1.574 62.781 61.300 -0.155 0.000 1.363 244 I CB -0.297 37.688 38.000 -0.026 0.000 1.051 244 I HN 0.242 nan 8.210 nan 0.000 0.413 245 S N -0.091 115.431 115.700 -0.296 0.000 2.335 245 S HA -0.140 4.330 4.470 0.000 0.000 0.217 245 S C 1.967 176.343 174.600 -0.372 0.000 1.032 245 S CA 1.074 59.107 58.200 -0.278 0.000 0.985 245 S CB 0.026 63.097 63.200 -0.216 0.000 0.896 245 S HN 0.356 nan 8.310 nan 0.000 0.445 246 Q N 0.319 119.717 119.800 -0.670 0.000 2.376 246 Q HA 0.311 4.651 4.340 0.000 0.000 0.206 246 Q C 1.320 177.041 176.000 -0.465 0.000 0.921 246 Q CA 0.688 56.109 55.803 -0.636 0.000 0.911 246 Q CB -0.262 27.837 28.738 -1.066 0.000 1.032 246 Q HN 0.646 nan 8.270 nan 0.000 0.510 247 G N -0.172 108.353 108.800 -0.458 0.000 2.796 247 G HA2 0.178 4.138 3.960 0.000 0.000 0.571 247 G HA3 0.178 4.138 3.960 0.000 0.000 0.571 247 G C 0.008 174.766 174.900 -0.236 0.000 1.370 247 G CA -0.092 44.844 45.100 -0.274 0.000 0.856 247 G HN 0.767 nan 8.290 nan 0.000 0.538 248 G N -2.545 106.182 108.800 -0.121 0.000 2.359 248 G HA2 0.602 4.562 3.960 0.000 0.000 0.314 248 G HA3 0.602 4.562 3.960 0.000 0.000 0.314 248 G C -0.705 174.190 174.900 -0.009 0.000 1.364 248 G CA 0.511 45.577 45.100 -0.056 0.000 0.978 248 G HN 1.759 nan 8.290 nan 0.000 0.615 249 T N 0.677 115.244 114.554 0.021 0.000 2.772 249 T HA 0.589 4.939 4.350 0.000 0.000 0.288 249 T C -0.861 173.900 174.700 0.102 0.000 0.994 249 T CA -0.183 61.946 62.100 0.049 0.000 0.951 249 T CB 1.071 69.953 68.868 0.022 0.000 0.933 249 T HN 0.752 nan 8.240 nan 0.000 0.447 250 H N 2.091 121.166 119.070 0.007 0.000 2.547 250 H HA 0.345 4.901 4.556 0.000 0.000 0.342 250 H C -0.652 174.740 175.328 0.107 0.000 1.048 250 H CA -1.150 54.899 56.048 0.002 0.000 1.204 250 H CB 0.206 30.012 29.762 0.072 0.000 1.493 250 H HN 0.660 nan 8.280 nan 0.000 0.511 251 Y N 3.035 123.188 120.300 -0.246 0.000 3.225 251 Y HA -0.262 4.288 4.550 -0.000 0.000 0.211 251 Y C 1.670 177.520 175.900 -0.082 0.000 1.223 251 Y CA 1.707 59.676 58.100 -0.218 0.000 1.284 251 Y CB -1.502 36.767 38.460 -0.318 0.000 1.367 251 Y HN 1.087 nan 8.280 nan 0.000 0.566 252 G N -2.210 106.618 108.800 0.046 0.000 2.184 252 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 252 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 252 G C -0.035 174.901 174.900 0.060 0.000 0.975 252 G CA 0.039 45.167 45.100 0.047 0.000 0.642 252 G HN 0.666 nan 8.290 nan 0.000 0.536 253 V N 1.716 121.685 119.914 0.092 0.000 2.383 253 V HA 0.606 4.726 4.120 0.000 0.000 0.275 253 V C 0.551 176.690 176.094 0.075 0.000 1.036 253 V CA -0.183 62.170 62.300 0.088 0.000 0.889 253 V CB 1.643 33.537 31.823 0.118 0.000 0.985 253 V HN 0.310 nan 8.190 nan 0.000 0.459 254 S N 4.022 119.749 115.700 0.045 0.000 2.499 254 S HA 0.637 5.107 4.470 0.000 0.000 0.279 254 S C -0.272 174.335 174.600 0.011 0.000 1.219 254 S CA -0.498 57.717 58.200 0.023 0.000 1.062 254 S CB 1.473 64.680 63.200 0.010 0.000 0.978 254 S HN 0.497 nan 8.310 nan 0.000 0.489 255 V N 3.675 123.583 119.914 -0.010 0.000 2.531 255 V HA 0.369 4.489 4.120 0.000 0.000 0.301 255 V C -0.320 175.736 176.094 -0.064 0.000 1.034 255 V CA -0.859 61.420 62.300 -0.034 0.000 0.865 255 V CB 1.837 33.629 31.823 -0.053 0.000 0.995 255 V HN 0.655 nan 8.190 nan 0.000 0.424 256 V N 3.746 123.625 119.914 -0.059 0.000 2.432 256 V HA 0.503 4.623 4.120 0.000 0.000 0.271 256 V C 1.119 177.152 176.094 -0.102 0.000 1.046 256 V CA -0.084 62.173 62.300 -0.073 0.000 0.945 256 V CB 1.240 33.030 31.823 -0.055 0.000 0.992 256 V HN 1.003 nan 8.190 nan 0.000 0.471 257 G N 3.921 112.641 108.800 -0.134 0.000 2.442 257 G HA2 0.416 4.376 3.960 0.000 0.000 0.249 257 G HA3 0.416 4.376 3.960 0.000 0.000 0.249 257 G C 0.598 175.419 174.900 -0.131 0.000 1.263 257 G CA -0.356 44.642 45.100 -0.169 0.000 0.846 257 G HN 0.984 nan 8.290 nan 0.000 0.555 258 I N -0.264 120.229 120.570 -0.128 0.000 4.082 258 I HA 0.536 4.706 4.170 0.000 0.000 0.337 258 I C 0.816 176.872 176.117 -0.101 0.000 1.352 258 I CA 0.025 61.255 61.300 -0.118 0.000 1.097 258 I CB -0.172 37.746 38.000 -0.136 0.000 1.048 258 I HN 0.896 nan 8.210 nan 0.000 0.393 259 G N 1.893 110.632 108.800 -0.101 0.000 2.690 259 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 259 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 259 G C 0.075 174.951 174.900 -0.041 0.000 1.277 259 G CA -0.254 44.801 45.100 -0.074 0.000 0.799 259 G HN 0.307 nan 8.290 nan 0.000 0.613 260 R N 0.016 120.493 120.500 -0.039 0.000 2.081 260 R HA -0.071 4.269 4.340 0.000 0.000 0.235 260 R C 2.144 178.457 176.300 0.022 0.000 1.131 260 R CA 2.045 58.129 56.100 -0.027 0.000 0.960 260 R CB -0.205 29.990 30.300 -0.175 0.000 0.856 260 R HN 0.640 nan 8.270 nan 0.000 0.436 261 D N 0.395 120.812 120.400 0.029 0.000 2.117 261 D HA -0.148 4.492 4.640 0.000 0.000 0.197 261 D C 1.649 178.027 176.300 0.130 0.000 0.987 261 D CA 1.345 55.390 54.000 0.075 0.000 0.829 261 D CB -0.047 40.784 40.800 0.051 0.000 0.961 261 D HN 0.223 nan 8.370 nan 0.000 0.460 262 K N 0.112 120.575 120.400 0.106 0.000 2.097 262 K HA -0.074 4.246 4.320 0.000 0.000 0.205 262 K C 2.108 178.840 176.600 0.220 0.000 1.050 262 K CA 0.212 56.597 56.287 0.164 0.000 0.938 262 K CB -0.146 32.353 32.500 -0.001 0.000 0.718 262 K HN 0.024 nan 8.250 nan 0.000 0.442 263 L N 1.056 122.374 121.223 0.158 0.000 2.012 263 L HA -0.118 4.222 4.340 0.000 0.000 0.210 263 L C 2.121 179.160 176.870 0.283 0.000 1.073 263 L CA 2.192 57.151 54.840 0.197 0.000 0.748 263 L CB -1.011 41.088 42.059 0.065 0.000 0.891 263 L HN 0.180 nan 8.230 nan 0.000 0.431 264 G N -0.898 108.048 108.800 0.243 0.000 2.418 264 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 264 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 264 G C 1.698 176.961 174.900 0.604 0.000 1.158 264 G CA 0.957 46.304 45.100 0.412 0.000 0.771 264 G HN 0.428 nan 8.290 nan 0.000 0.545 265 K N -0.181 120.499 120.400 0.467 0.000 2.057 265 K HA 0.059 4.379 4.320 0.000 0.000 0.207 265 K C 2.450 179.297 176.600 0.413 0.000 1.049 265 K CA 0.937 57.486 56.287 0.437 0.000 0.931 265 K CB -0.225 32.472 32.500 0.328 0.000 0.714 265 K HN 0.328 nan 8.250 nan 0.000 0.440 266 I N -0.174 120.637 120.570 0.400 0.000 2.179 266 I HA -0.259 3.911 4.170 0.000 0.000 0.242 266 I C 1.874 178.149 176.117 0.263 0.000 1.088 266 I CA 1.307 62.794 61.300 0.313 0.000 1.357 266 I CB -0.195 37.988 38.000 0.306 0.000 1.051 266 I HN 0.046 nan 8.210 nan 0.000 0.409 267 F N -0.395 119.720 119.950 0.275 0.000 2.234 267 F HA -0.222 4.305 4.527 0.000 0.000 0.299 267 F C 2.419 178.450 175.800 0.384 0.000 1.087 267 F CA 1.364 59.540 58.000 0.293 0.000 1.340 267 F CB -0.696 38.421 39.000 0.196 0.000 1.031 267 F HN 0.036 nan 8.300 nan 0.000 0.500 268 Y N 0.720 121.315 120.300 0.491 0.000 2.200 268 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 268 Y C 2.705 178.653 175.900 0.081 0.000 1.137 268 Y CA 1.705 59.908 58.100 0.172 0.000 1.163 268 Y CB -0.385 37.987 38.460 -0.148 0.000 0.988 268 Y HN -0.088 nan 8.280 nan 0.000 0.518 269 R N 0.113 120.710 120.500 0.161 0.000 2.075 269 R HA -0.139 4.201 4.340 0.000 0.000 0.232 269 R C 2.374 178.667 176.300 -0.012 0.000 1.126 269 R CA 1.287 57.412 56.100 0.043 0.000 0.963 269 R CB -0.546 29.837 30.300 0.137 0.000 0.858 269 R HN 0.419 nan 8.270 nan 0.000 0.435 270 A N 1.158 124.014 122.820 0.061 0.000 1.883 270 A HA -0.186 4.134 4.320 0.000 0.000 0.217 270 A C 2.040 179.626 177.584 0.002 0.000 1.186 270 A CA 1.402 53.484 52.037 0.076 0.000 0.624 270 A CB -0.712 18.235 19.000 -0.088 0.000 0.822 270 A HN 0.393 nan 8.150 nan 0.000 0.444 271 L N 0.441 121.643 121.223 -0.034 0.000 2.012 271 L HA -0.151 4.190 4.340 0.000 0.000 0.210 271 L C 2.666 179.425 176.870 -0.185 0.000 1.073 271 L CA 3.097 57.893 54.840 -0.073 0.000 0.748 271 L CB -0.882 41.137 42.059 -0.067 0.000 0.891 271 L HN 0.563 nan 8.230 nan 0.000 0.431 272 T N -4.633 109.714 114.554 -0.345 0.000 3.067 272 T HA -0.008 4.342 4.350 0.000 0.000 0.261 272 T C 1.600 176.127 174.700 -0.288 0.000 1.110 272 T CA 0.612 62.499 62.100 -0.355 0.000 1.113 272 T CB -0.002 68.537 68.868 -0.548 0.000 0.917 272 T HN 0.403 nan 8.240 nan 0.000 0.499 273 Q N -0.844 118.749 119.800 -0.344 0.000 2.431 273 Q HA 0.249 4.589 4.340 0.000 0.000 0.244 273 Q C 0.974 176.584 176.000 -0.650 0.000 0.880 273 Q CA 0.630 56.102 55.803 -0.552 0.000 0.954 273 Q CB 0.314 28.547 28.738 -0.842 0.000 1.105 273 Q HN 0.644 nan 8.270 nan 0.000 0.558 274 Y N 0.012 120.266 120.300 -0.076 0.000 2.581 274 Y HA 0.279 4.829 4.550 0.000 0.000 0.271 274 Y C 1.009 176.876 175.900 -0.056 0.000 1.100 274 Y CA -0.345 57.715 58.100 -0.066 0.000 1.281 274 Y CB 0.578 38.991 38.460 -0.078 0.000 1.237 274 Y HN -0.122 nan 8.280 nan 0.000 0.514 275 L N 1.507 122.774 121.223 0.073 0.000 2.439 275 L HA 0.269 4.609 4.340 0.000 0.000 0.269 275 L C 0.666 177.552 176.870 0.026 0.000 1.179 275 L CA -0.004 54.864 54.840 0.048 0.000 0.828 275 L CB 0.651 42.736 42.059 0.044 0.000 1.106 275 L HN 0.177 nan 8.230 nan 0.000 0.467 276 T N -1.594 112.981 114.554 0.034 0.000 2.888 276 T HA 0.419 4.769 4.350 0.000 0.000 0.288 276 T C -2.240 172.480 174.700 0.034 0.000 1.063 276 T CA -1.871 60.243 62.100 0.024 0.000 1.010 276 T CB 1.904 70.785 68.868 0.022 0.000 1.214 276 T HN 0.216 nan 8.240 nan 0.000 0.533 277 P HA -0.043 nan 4.420 nan 0.000 0.218 277 P C 1.247 178.575 177.300 0.046 0.000 1.148 277 P CA 1.392 64.514 63.100 0.037 0.000 0.822 277 P CB -0.127 31.587 31.700 0.024 0.000 0.784 278 T N -5.726 108.851 114.554 0.038 0.000 3.145 278 T HA 0.234 4.584 4.350 0.000 0.000 0.255 278 T C 0.597 175.324 174.700 0.045 0.000 1.039 278 T CA -0.367 61.756 62.100 0.038 0.000 0.928 278 T CB -0.685 68.197 68.868 0.024 0.000 1.029 278 T HN -0.181 nan 8.240 nan 0.000 0.554 279 S N 3.940 119.674 115.700 0.057 0.000 2.552 279 S HA 0.263 4.733 4.470 0.000 0.000 0.289 279 S C 0.593 175.254 174.600 0.101 0.000 1.304 279 S CA -0.509 57.731 58.200 0.067 0.000 1.063 279 S CB 0.092 63.334 63.200 0.070 0.000 0.848 279 S HN 0.870 nan 8.310 nan 0.000 0.499 280 N N 1.075 119.834 118.700 0.099 0.000 2.563 280 N HA 0.404 5.144 4.740 0.000 0.000 0.288 280 N C 0.418 176.099 175.510 0.286 0.000 1.246 280 N CA -0.946 52.192 53.050 0.147 0.000 0.946 280 N CB -0.219 38.299 38.487 0.052 0.000 1.213 280 N HN 0.266 nan 8.380 nan 0.000 0.578 281 F N -0.404 119.571 119.950 0.041 0.000 2.091 281 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 281 F C 2.719 178.466 175.800 -0.088 0.000 1.103 281 F CA 1.263 59.279 58.000 0.026 0.000 1.228 281 F CB -1.297 37.727 39.000 0.041 0.000 0.984 281 F HN 0.603 nan 8.300 nan 0.000 0.477 282 S N -0.593 115.153 115.700 0.077 0.000 2.382 282 S HA -0.216 4.254 4.470 0.000 0.000 0.228 282 S C 1.940 176.477 174.600 -0.105 0.000 1.027 282 S CA 1.420 59.579 58.200 -0.068 0.000 0.991 282 S CB -0.215 62.943 63.200 -0.070 0.000 0.823 282 S HN 0.513 nan 8.310 nan 0.000 0.469 283 Q N -0.098 119.674 119.800 -0.046 0.000 2.172 283 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 283 Q C 2.134 178.066 176.000 -0.113 0.000 0.964 283 Q CA 1.122 56.884 55.803 -0.069 0.000 0.855 283 Q CB -0.246 28.482 28.738 -0.017 0.000 0.918 283 Q HN 0.489 nan 8.270 nan 0.000 0.444 284 L N 1.080 122.250 121.223 -0.088 0.000 2.046 284 L HA -0.177 4.163 4.340 0.000 0.000 0.208 284 L C 2.321 178.941 176.870 -0.416 0.000 1.077 284 L CA 1.796 56.549 54.840 -0.145 0.000 0.747 284 L CB -0.445 41.606 42.059 -0.014 0.000 0.896 284 L HN 0.051 nan 8.230 nan 0.000 0.432 285 R N -0.372 119.744 120.500 -0.640 0.000 2.083 285 R HA -0.185 4.155 4.340 0.000 0.000 0.237 285 R C 2.130 178.071 176.300 -0.598 0.000 1.137 285 R CA 1.618 57.061 56.100 -1.095 0.000 0.951 285 R CB -0.475 29.275 30.300 -0.917 0.000 0.851 285 R HN 0.511 nan 8.270 nan 0.000 0.434 286 A N 0.650 123.241 122.820 -0.382 0.000 1.902 286 A HA -0.083 4.237 4.320 0.000 0.000 0.217 286 A C 2.362 179.752 177.584 -0.323 0.000 1.181 286 A CA 1.657 53.519 52.037 -0.290 0.000 0.623 286 A CB -0.720 18.151 19.000 -0.214 0.000 0.818 286 A HN 0.570 nan 8.150 nan 0.000 0.443 287 A N -0.192 122.447 122.820 -0.301 0.000 1.898 287 A HA 0.191 4.511 4.320 0.000 0.000 0.216 287 A C 2.493 179.904 177.584 -0.288 0.000 1.181 287 A CA 2.004 53.866 52.037 -0.290 0.000 0.620 287 A CB -0.953 17.981 19.000 -0.109 0.000 0.819 287 A HN 1.017 nan 8.150 nan 0.000 0.442 288 A N -0.633 121.993 122.820 -0.324 0.000 1.898 288 A HA 0.044 4.364 4.320 0.000 0.000 0.216 288 A C 2.218 179.696 177.584 -0.175 0.000 1.181 288 A CA 1.678 53.539 52.037 -0.292 0.000 0.620 288 A CB -0.848 17.945 19.000 -0.345 0.000 0.819 288 A HN 0.358 nan 8.150 nan 0.000 0.442 289 V N -0.136 119.652 119.914 -0.210 0.000 2.343 289 V HA -0.266 3.854 4.120 0.000 0.000 0.247 289 V C 2.747 178.757 176.094 -0.140 0.000 1.051 289 V CA 2.335 64.554 62.300 -0.135 0.000 1.036 289 V CB -0.703 31.029 31.823 -0.152 0.000 0.654 289 V HN 0.696 nan 8.190 nan 0.000 0.451 290 Q N 0.404 120.053 119.800 -0.252 0.000 2.124 290 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 290 Q C 2.306 178.195 176.000 -0.185 0.000 0.977 290 Q CA 2.252 57.867 55.803 -0.312 0.000 0.850 290 Q CB -0.437 27.902 28.738 -0.664 0.000 0.901 290 Q HN 0.620 nan 8.270 nan 0.000 0.429 291 S N 0.053 115.685 115.700 -0.114 0.000 2.355 291 S HA -0.098 4.372 4.470 0.000 0.000 0.222 291 S C 1.937 176.569 174.600 0.054 0.000 1.031 291 S CA 0.978 59.219 58.200 0.069 0.000 0.993 291 S CB -0.611 62.651 63.200 0.103 0.000 0.859 291 S HN 0.600 nan 8.310 nan 0.000 0.453 292 A N 1.350 124.215 122.820 0.074 0.000 1.933 292 A HA -0.109 4.211 4.320 0.000 0.000 0.218 292 A C 2.309 179.976 177.584 0.139 0.000 1.175 292 A CA 2.002 54.156 52.037 0.196 0.000 0.628 292 A CB -1.292 17.826 19.000 0.198 0.000 0.814 292 A HN 0.474 nan 8.150 nan 0.000 0.444 293 T N 0.341 114.923 114.554 0.048 0.000 2.708 293 T HA -0.133 4.217 4.350 0.000 0.000 0.266 293 T C 1.540 176.239 174.700 -0.002 0.000 1.037 293 T CA 1.563 63.677 62.100 0.023 0.000 1.146 293 T CB -0.460 68.396 68.868 -0.019 0.000 0.865 293 T HN 0.478 nan 8.240 nan 0.000 0.435 294 D N 1.221 121.613 120.400 -0.014 0.000 2.116 294 D HA -0.054 4.586 4.640 0.000 0.000 0.193 294 D C 2.108 178.348 176.300 -0.101 0.000 0.998 294 D CA 0.966 54.953 54.000 -0.021 0.000 0.836 294 D CB -0.420 40.399 40.800 0.032 0.000 0.951 294 D HN 0.324 nan 8.370 nan 0.000 0.449 295 L N -1.256 119.838 121.223 -0.215 0.000 2.131 295 L HA -0.103 4.237 4.340 0.000 0.000 0.206 295 L C 1.299 177.729 176.870 -0.733 0.000 1.087 295 L CA 0.918 55.421 54.840 -0.561 0.000 0.767 295 L CB -0.109 41.403 42.059 -0.912 0.000 0.917 295 L HN 0.092 nan 8.230 nan 0.000 0.441 296 Y N -0.938 119.382 120.300 0.033 0.000 2.563 296 Y HA 0.499 5.049 4.550 0.000 0.000 0.250 296 Y C 0.968 176.877 175.900 0.016 0.000 1.126 296 Y CA -0.226 57.888 58.100 0.025 0.000 1.231 296 Y CB 0.429 38.905 38.460 0.026 0.000 1.288 296 Y HN 0.063 nan 8.280 nan 0.000 0.537 297 G N 0.674 109.533 108.800 0.097 0.000 2.719 297 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 297 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 297 G C 0.689 175.628 174.900 0.065 0.000 1.201 297 G CA -0.145 44.993 45.100 0.065 0.000 0.768 297 G HN 0.450 nan 8.290 nan 0.000 0.629 298 S N -0.978 114.743 115.700 0.034 0.000 2.469 298 S HA -0.044 4.426 4.470 0.000 0.000 0.238 298 S C 1.958 176.573 174.600 0.025 0.000 0.998 298 S CA 2.163 60.377 58.200 0.023 0.000 0.957 298 S CB -0.207 62.996 63.200 0.005 0.000 0.764 298 S HN 2.149 nan 8.310 nan 0.000 0.514 299 T N 0.237 114.809 114.554 0.029 0.000 3.186 299 T HA 0.330 4.680 4.350 0.000 0.000 0.257 299 T C 0.580 175.298 174.700 0.029 0.000 1.029 299 T CA -0.058 62.056 62.100 0.023 0.000 0.916 299 T CB -0.294 68.584 68.868 0.018 0.000 1.041 299 T HN 0.478 nan 8.240 nan 0.000 0.562 300 S N 0.688 116.416 115.700 0.046 0.000 2.603 300 S HA 0.247 4.717 4.470 0.000 0.000 0.268 300 S C 1.265 175.873 174.600 0.015 0.000 1.317 300 S CA -0.572 57.655 58.200 0.045 0.000 1.012 300 S CB 1.610 64.872 63.200 0.103 0.000 0.926 300 S HN 0.204 nan 8.310 nan 0.000 0.539 301 Q N 0.835 120.626 119.800 -0.015 0.000 2.167 301 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 301 Q C 1.564 177.537 176.000 -0.045 0.000 0.970 301 Q CA 2.016 57.800 55.803 -0.033 0.000 0.855 301 Q CB -0.563 28.144 28.738 -0.052 0.000 0.911 301 Q HN 0.871 nan 8.270 nan 0.000 0.438 302 E N -0.726 119.425 120.200 -0.082 0.000 2.058 302 E HA -0.147 4.203 4.350 0.000 0.000 0.194 302 E C 1.968 178.577 176.600 0.016 0.000 0.997 302 E CA 1.589 57.929 56.400 -0.099 0.000 0.801 302 E CB -0.350 29.183 29.700 -0.278 0.000 0.746 302 E HN 0.204 nan 8.360 nan 0.000 0.450 303 V N 0.882 120.827 119.914 0.053 0.000 2.295 303 V HA -0.280 3.840 4.120 0.000 0.000 0.246 303 V C 2.208 178.325 176.094 0.039 0.000 1.049 303 V CA 1.798 64.133 62.300 0.059 0.000 1.024 303 V CB -0.878 30.977 31.823 0.053 0.000 0.648 303 V HN 0.372 nan 8.190 nan 0.000 0.447 304 A N -0.369 122.465 122.820 0.024 0.000 1.883 304 A HA -0.244 4.076 4.320 0.000 0.000 0.217 304 A C 2.488 180.087 177.584 0.025 0.000 1.186 304 A CA 2.458 54.506 52.037 0.019 0.000 0.624 304 A CB -0.799 18.205 19.000 0.007 0.000 0.822 304 A HN 0.512 nan 8.150 nan 0.000 0.444 305 S N -0.601 115.107 115.700 0.013 0.000 2.382 305 S HA -0.114 4.356 4.470 0.000 0.000 0.228 305 S C 1.865 176.495 174.600 0.050 0.000 1.027 305 S CA 1.347 59.552 58.200 0.009 0.000 0.991 305 S CB -0.412 62.773 63.200 -0.025 0.000 0.823 305 S HN 0.352 nan 8.310 nan 0.000 0.469 306 V N 1.805 121.775 119.914 0.093 0.000 2.343 306 V HA -0.183 3.937 4.120 0.000 0.000 0.247 306 V C 2.267 178.517 176.094 0.259 0.000 1.051 306 V CA 1.601 64.018 62.300 0.196 0.000 1.036 306 V CB -0.509 31.425 31.823 0.186 0.000 0.654 306 V HN 0.415 nan 8.190 nan 0.000 0.451 307 K N -0.634 119.854 120.400 0.146 0.000 2.026 307 K HA -0.186 4.134 4.320 0.000 0.000 0.208 307 K C 2.387 179.066 176.600 0.132 0.000 1.048 307 K CA 1.312 57.675 56.287 0.127 0.000 0.929 307 K CB -0.251 32.284 32.500 0.058 0.000 0.713 307 K HN 0.342 nan 8.250 nan 0.000 0.439 308 Q N 0.168 120.020 119.800 0.086 0.000 2.096 308 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 308 Q C 2.177 178.217 176.000 0.067 0.000 0.982 308 Q CA 1.722 57.565 55.803 0.066 0.000 0.850 308 Q CB -0.306 28.453 28.738 0.036 0.000 0.901 308 Q HN 0.342 nan 8.270 nan 0.000 0.422 309 A N -0.148 122.696 122.820 0.041 0.000 1.877 309 A HA -0.146 4.174 4.320 0.000 0.000 0.216 309 A C 1.918 179.443 177.584 -0.098 0.000 1.186 309 A CA 1.179 53.183 52.037 -0.055 0.000 0.620 309 A CB -0.823 18.091 19.000 -0.143 0.000 0.822 309 A HN 0.290 nan 8.150 nan 0.000 0.443 310 F N 0.480 120.443 119.950 0.021 0.000 2.234 310 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 310 F C 2.082 177.880 175.800 -0.003 0.000 1.087 310 F CA 1.511 59.509 58.000 -0.003 0.000 1.340 310 F CB -0.224 38.759 39.000 -0.027 0.000 1.031 310 F HN 0.193 nan 8.300 nan 0.000 0.500 311 D N 0.125 120.624 120.400 0.165 0.000 2.097 311 D HA -0.160 4.480 4.640 0.000 0.000 0.195 311 D C 2.382 178.756 176.300 0.123 0.000 0.989 311 D CA 1.442 55.510 54.000 0.115 0.000 0.827 311 D CB -0.638 40.220 40.800 0.096 0.000 0.966 311 D HN 0.211 nan 8.370 nan 0.000 0.456 312 A N 0.574 123.477 122.820 0.138 0.000 1.940 312 A HA -0.155 4.165 4.320 0.000 0.000 0.219 312 A C 2.181 179.955 177.584 0.316 0.000 1.176 312 A CA 1.940 54.114 52.037 0.228 0.000 0.631 312 A CB -0.539 18.600 19.000 0.232 0.000 0.814 312 A HN 0.265 nan 8.150 nan 0.000 0.446 313 V N -3.933 116.069 119.914 0.148 0.000 3.514 313 V HA 0.547 4.667 4.120 0.000 0.000 0.301 313 V C 1.219 177.067 176.094 -0.410 0.000 1.346 313 V CA 0.523 62.836 62.300 0.023 0.000 1.156 313 V CB -0.916 30.920 31.823 0.022 0.000 1.029 313 V HN 1.503 nan 8.190 nan 0.000 0.428 314 G N 0.301 108.928 108.800 -0.289 0.000 2.160 314 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 314 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 314 G C 0.039 174.849 174.900 -0.150 0.000 1.008 314 G CA 0.225 45.160 45.100 -0.274 0.000 0.724 314 G HN 0.909 nan 8.290 nan 0.000 0.514 315 V N 1.526 121.396 119.914 -0.074 0.000 2.348 315 V HA 0.497 4.617 4.120 0.000 0.000 0.270 315 V C 0.370 176.436 176.094 -0.047 0.000 1.037 315 V CA -0.574 61.659 62.300 -0.112 0.000 0.872 315 V CB 1.352 33.251 31.823 0.127 0.000 1.002 315 V HN 0.230 nan 8.190 nan 0.000 0.464 316 K N 0.000 120.326 120.400 -0.124 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 316 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543