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 1fjw_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 0.000 176.103 176.117 -0.023 0.000 1.063 1 I CA 0.000 61.243 61.300 -0.096 0.000 1.566 1 I CB 0.000 37.778 38.000 -0.370 0.000 1.214 2 T N 3.480 118.017 114.554 -0.028 0.000 2.744 2 T HA 0.734 5.084 4.350 -0.000 0.000 0.291 2 T C 0.096 174.793 174.700 -0.004 0.000 0.957 2 T CA -0.084 62.016 62.100 -0.001 0.000 1.002 2 T CB 1.163 70.032 68.868 0.000 0.000 0.919 2 T HN 0.880 nan 8.240 nan 0.000 0.468 3 G N 2.098 110.910 108.800 0.020 0.000 2.570 3 G HA2 0.538 4.497 3.960 -0.000 0.000 0.310 3 G HA3 0.538 4.497 3.960 -0.000 0.000 0.310 3 G C -1.123 173.818 174.900 0.070 0.000 1.266 3 G CA -0.697 44.420 45.100 0.029 0.000 0.825 3 G HN 0.531 nan 8.290 nan 0.000 0.483 4 T N 1.194 115.820 114.554 0.120 0.000 2.837 4 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 4 T C 0.302 175.092 174.700 0.150 0.000 0.984 4 T CA -0.149 62.032 62.100 0.135 0.000 1.049 4 T CB 1.377 70.351 68.868 0.176 0.000 0.947 4 T HN 0.468 nan 8.240 nan 0.000 0.472 5 S N 2.237 118.001 115.700 0.106 0.000 2.549 5 S HA 0.539 5.009 4.470 -0.000 0.000 0.279 5 S C 0.473 175.144 174.600 0.118 0.000 1.321 5 S CA -0.440 57.819 58.200 0.100 0.000 1.054 5 S CB 0.936 64.168 63.200 0.055 0.000 0.899 5 S HN 0.812 nan 8.310 nan 0.000 0.497 6 T N 1.432 116.070 114.554 0.141 0.000 2.671 6 T HA 0.568 4.918 4.350 -0.000 0.000 0.300 6 T C -1.777 172.993 174.700 0.116 0.000 1.238 6 T CA -0.480 61.702 62.100 0.136 0.000 1.020 6 T CB 0.956 69.942 68.868 0.198 0.000 1.503 6 T HN 0.299 nan 8.240 nan 0.000 0.497 7 V N 1.480 121.447 119.914 0.087 0.000 2.531 7 V HA 0.801 4.920 4.120 -0.000 0.000 0.301 7 V C 0.727 176.846 176.094 0.042 0.000 1.034 7 V CA -0.278 62.058 62.300 0.060 0.000 0.865 7 V CB 1.280 33.126 31.823 0.039 0.000 0.995 7 V HN 1.089 nan 8.190 nan 0.000 0.424 8 G N 2.078 110.908 108.800 0.050 0.000 2.735 8 G HA2 0.739 4.699 3.960 -0.000 0.000 0.301 8 G HA3 0.739 4.699 3.960 -0.000 0.000 0.301 8 G C -1.426 173.489 174.900 0.026 0.000 1.279 8 G CA -0.774 44.360 45.100 0.057 0.000 1.019 8 G HN 0.751 nan 8.290 nan 0.000 0.497 9 V N -0.685 119.244 119.914 0.025 0.000 2.841 9 V HA 0.946 5.066 4.120 -0.000 0.000 0.310 9 V C 0.151 176.046 176.094 -0.332 0.000 1.090 9 V CA 0.570 62.818 62.300 -0.085 0.000 0.930 9 V CB 1.658 33.489 31.823 0.014 0.000 1.014 9 V HN 1.524 nan 8.190 nan 0.000 0.425 10 G N 4.774 113.296 108.800 -0.464 0.000 2.706 10 G HA2 0.663 4.623 3.960 -0.000 0.000 0.307 10 G HA3 0.663 4.623 3.960 -0.000 0.000 0.307 10 G C -1.685 172.919 174.900 -0.493 0.000 1.307 10 G CA -0.955 43.688 45.100 -0.762 0.000 0.790 10 G HN 0.813 nan 8.290 nan 0.000 0.503 11 R N -0.586 119.726 120.500 -0.313 0.000 2.561 11 R HA 0.590 4.930 4.340 -0.000 0.000 0.297 11 R C 0.450 176.679 176.300 -0.119 0.000 0.969 11 R CA -0.267 55.785 56.100 -0.079 0.000 0.879 11 R CB 1.662 32.054 30.300 0.153 0.000 1.178 11 R HN 0.833 nan 8.270 nan 0.000 0.445 12 G N 0.864 109.580 108.800 -0.140 0.000 2.563 12 G HA2 0.141 4.100 3.960 -0.000 0.000 0.283 12 G HA3 0.141 4.100 3.960 -0.000 0.000 0.283 12 G C 0.869 175.732 174.900 -0.061 0.000 1.309 12 G CA -0.588 44.423 45.100 -0.148 0.000 1.022 12 G HN 0.407 nan 8.290 nan 0.000 0.501 13 V N -0.058 119.827 119.914 -0.048 0.000 2.392 13 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 13 V C 2.513 178.622 176.094 0.024 0.000 1.059 13 V CA 1.406 63.706 62.300 0.000 0.000 1.051 13 V CB -0.546 31.284 31.823 0.012 0.000 0.658 13 V HN 0.458 nan 8.190 nan 0.000 0.455 14 L N 0.058 121.295 121.223 0.023 0.000 2.612 14 L HA 0.298 4.638 4.340 -0.000 0.000 0.230 14 L C 1.705 178.588 176.870 0.021 0.000 1.140 14 L CA 0.803 55.660 54.840 0.028 0.000 0.896 14 L CB -0.450 41.629 42.059 0.034 0.000 1.065 14 L HN 0.561 nan 8.230 nan 0.000 0.447 15 G N 0.344 109.155 108.800 0.018 0.000 2.175 15 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.244 15 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.244 15 G C -0.020 174.892 174.900 0.020 0.000 0.982 15 G CA 0.220 45.337 45.100 0.028 0.000 0.641 15 G HN 0.523 nan 8.290 nan 0.000 0.527 16 D N 0.347 120.741 120.400 -0.010 0.000 2.302 16 D HA 0.432 5.072 4.640 -0.000 0.000 0.248 16 D C 0.218 176.487 176.300 -0.053 0.000 1.094 16 D CA -0.336 53.646 54.000 -0.030 0.000 0.897 16 D CB 1.143 41.912 40.800 -0.051 0.000 1.200 16 D HN 0.445 nan 8.370 nan 0.000 0.429 17 Q N 0.989 120.772 119.800 -0.028 0.000 2.256 17 Q HA 0.279 4.619 4.340 -0.000 0.000 0.254 17 Q C -0.613 175.314 176.000 -0.122 0.000 0.916 17 Q CA -0.676 55.118 55.803 -0.014 0.000 0.932 17 Q CB 0.772 29.567 28.738 0.094 0.000 1.207 17 Q HN 0.550 nan 8.270 nan 0.000 0.426 18 K N 2.376 122.653 120.400 -0.204 0.000 2.536 18 K HA 0.453 4.772 4.320 -0.000 0.000 0.269 18 K C -1.157 175.326 176.600 -0.195 0.000 0.965 18 K CA -1.004 55.108 56.287 -0.293 0.000 0.860 18 K CB 1.133 33.220 32.500 -0.687 0.000 1.423 18 K HN 0.443 nan 8.250 nan 0.000 0.438 19 N N 1.605 120.246 118.700 -0.097 0.000 2.498 19 N HA 0.469 5.209 4.740 -0.000 0.000 0.287 19 N C -0.242 175.288 175.510 0.033 0.000 1.097 19 N CA -0.394 52.643 53.050 -0.022 0.000 0.973 19 N CB 1.065 39.568 38.487 0.026 0.000 1.153 19 N HN 0.569 nan 8.380 nan 0.000 0.472 20 I N -1.583 118.990 120.570 0.004 0.000 2.730 20 I HA 0.457 4.626 4.170 -0.000 0.000 0.298 20 I C -0.568 175.575 176.117 0.044 0.000 1.089 20 I CA -1.102 60.224 61.300 0.042 0.000 1.041 20 I CB 1.930 39.893 38.000 -0.060 0.000 1.235 20 I HN 0.159 nan 8.210 nan 0.000 0.423 21 N N 3.109 121.850 118.700 0.069 0.000 2.430 21 N HA 0.409 5.149 4.740 -0.000 0.000 0.265 21 N C -0.344 175.249 175.510 0.137 0.000 1.100 21 N CA -0.141 52.952 53.050 0.071 0.000 0.961 21 N CB 1.119 39.609 38.487 0.005 0.000 1.075 21 N HN 0.813 nan 8.380 nan 0.000 0.478 22 T N -1.169 113.460 114.554 0.125 0.000 2.910 22 T HA 0.568 4.918 4.350 -0.000 0.000 0.287 22 T C -0.258 174.568 174.700 0.210 0.000 1.050 22 T CA -0.789 61.412 62.100 0.169 0.000 1.011 22 T CB 1.797 70.820 68.868 0.258 0.000 1.195 22 T HN 0.136 nan 8.240 nan 0.000 0.540 23 T N 1.332 116.049 114.554 0.273 0.000 2.861 23 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 23 T C -1.918 172.992 174.700 0.350 0.000 1.003 23 T CA -0.468 61.788 62.100 0.260 0.000 0.977 23 T CB 1.014 69.985 68.868 0.172 0.000 0.996 23 T HN 0.639 nan 8.240 nan 0.000 0.448 24 Y N 2.061 122.426 120.300 0.109 0.000 2.331 24 Y HA 0.619 5.168 4.550 -0.000 0.000 0.338 24 Y C -0.051 175.842 175.900 -0.011 0.000 0.992 24 Y CA -0.773 57.272 58.100 -0.092 0.000 1.121 24 Y CB 1.457 39.779 38.460 -0.228 0.000 1.184 24 Y HN 0.573 nan 8.280 nan 0.000 0.469 25 S N 4.681 120.022 115.700 -0.598 0.000 2.689 25 S HA 0.354 4.823 4.470 -0.000 0.000 0.151 25 S C -0.026 174.332 174.600 -0.403 0.000 1.155 25 S CA 0.336 58.257 58.200 -0.465 0.000 1.144 25 S CB -0.531 62.618 63.200 -0.086 0.000 1.526 25 S HN 1.050 nan 8.310 nan 0.000 0.419 26 T N 1.399 115.468 114.554 -0.808 0.000 13.126 26 T HA -0.245 4.105 4.350 -0.000 0.000 0.416 26 T C 0.007 174.401 174.700 -0.510 0.000 1.468 26 T CA 1.859 63.661 62.100 -0.495 0.000 2.402 26 T CB -1.490 67.256 68.868 -0.203 0.000 2.777 26 T HN 0.652 nan 8.240 nan 0.000 0.620 27 Y N -0.284 119.812 120.300 -0.340 0.000 2.568 27 Y HA 0.623 5.173 4.550 -0.000 0.000 0.327 27 Y C -0.068 175.584 175.900 -0.413 0.000 1.163 27 Y CA -1.046 56.845 58.100 -0.349 0.000 1.219 27 Y CB 0.826 38.942 38.460 -0.574 0.000 1.308 27 Y HN 0.243 nan 8.280 nan 0.000 0.503 28 Y N 0.746 121.091 120.300 0.076 0.000 2.335 28 Y HA 0.345 4.895 4.550 -0.001 0.000 0.339 28 Y C -0.975 174.952 175.900 0.045 0.000 0.987 28 Y CA -0.650 57.557 58.100 0.178 0.000 1.140 28 Y CB 0.408 39.013 38.460 0.243 0.000 1.173 28 Y HN 0.394 nan 8.280 nan 0.000 0.486 29 Y N 2.136 122.643 120.300 0.345 0.000 2.496 29 Y HA 0.421 4.970 4.550 -0.001 0.000 0.331 29 Y C -0.115 175.853 175.900 0.113 0.000 1.140 29 Y CA -1.200 57.042 58.100 0.237 0.000 1.166 29 Y CB 1.176 39.712 38.460 0.126 0.000 1.249 29 Y HN 0.383 nan 8.280 nan 0.000 0.479 30 L N 3.081 124.394 121.223 0.150 0.000 2.395 30 L HA 0.240 4.580 4.340 -0.000 0.000 0.268 30 L C -0.424 176.307 176.870 -0.232 0.000 1.223 30 L CA 0.226 54.839 54.840 -0.378 0.000 1.093 30 L CB -0.240 41.411 42.059 -0.679 0.000 1.349 30 L HN 0.543 nan 8.230 nan 0.000 0.427 31 Q N 2.081 121.840 119.800 -0.069 0.000 2.294 31 Q HA 0.183 4.523 4.340 -0.000 0.000 0.264 31 Q C -1.442 174.507 176.000 -0.085 0.000 0.992 31 Q CA -0.684 55.029 55.803 -0.151 0.000 0.747 31 Q CB 2.121 30.769 28.738 -0.149 0.000 1.262 31 Q HN 0.308 nan 8.270 nan 0.000 0.452 32 D N 3.133 123.449 120.400 -0.140 0.000 2.443 32 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 32 D C -0.245 175.914 176.300 -0.234 0.000 1.097 32 D CA -0.236 53.681 54.000 -0.138 0.000 0.865 32 D CB 0.759 41.415 40.800 -0.240 0.000 1.034 32 D HN 0.664 nan 8.370 nan 0.000 0.511 33 N N 1.168 119.777 118.700 -0.152 0.000 2.461 33 N HA -0.071 4.668 4.740 -0.000 0.000 0.188 33 N C 1.414 176.855 175.510 -0.116 0.000 1.134 33 N CA 0.648 53.621 53.050 -0.127 0.000 0.878 33 N CB 0.371 38.823 38.487 -0.057 0.000 0.972 33 N HN 0.464 nan 8.380 nan 0.000 0.456 34 T N -1.965 112.510 114.554 -0.132 0.000 3.088 34 T HA 0.117 4.467 4.350 -0.000 0.000 0.259 34 T C 0.705 175.295 174.700 -0.184 0.000 1.122 34 T CA 0.150 62.178 62.100 -0.120 0.000 1.095 34 T CB 0.137 68.948 68.868 -0.093 0.000 0.930 34 T HN 0.008 nan 8.240 nan 0.000 0.508 35 R N 1.052 121.362 120.500 -0.317 0.000 2.371 35 R HA 0.556 4.896 4.340 -0.000 0.000 0.312 35 R C 1.027 177.011 176.300 -0.526 0.000 0.980 35 R CA -0.093 55.637 56.100 -0.617 0.000 0.867 35 R CB 1.310 30.991 30.300 -1.032 0.000 1.163 35 R HN 0.388 nan 8.270 nan 0.000 0.492 36 G N 2.660 111.309 108.800 -0.252 0.000 2.566 36 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 36 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 36 G C 0.083 174.961 174.900 -0.038 0.000 1.225 36 G CA 0.264 45.339 45.100 -0.043 0.000 0.966 36 G HN 0.614 nan 8.290 nan 0.000 0.560 37 D N 2.741 123.150 120.400 0.015 0.000 2.336 37 D HA 0.445 5.084 4.640 -0.000 0.000 0.229 37 D C 1.249 177.631 176.300 0.137 0.000 1.061 37 D CA 1.992 56.036 54.000 0.073 0.000 0.875 37 D CB -0.192 40.668 40.800 0.101 0.000 0.904 37 D HN 1.732 nan 8.370 nan 0.000 0.525 38 G N 0.189 108.990 108.800 0.002 0.000 2.484 38 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.685 38 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.685 38 G C -1.066 173.750 174.900 -0.141 0.000 1.294 38 G CA -1.010 43.989 45.100 -0.168 0.000 0.879 38 G HN 0.098 nan 8.290 nan 0.000 0.646 39 I N 0.478 120.823 120.570 -0.376 0.000 2.436 39 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 39 I C -0.766 175.221 176.117 -0.218 0.000 1.010 39 I CA -0.655 60.559 61.300 -0.143 0.000 1.098 39 I CB 1.608 39.467 38.000 -0.234 0.000 1.266 39 I HN 0.324 nan 8.210 nan 0.000 0.434 40 F N 3.082 123.147 119.950 0.192 0.000 2.518 40 F HA 0.473 5.000 4.527 -0.000 0.000 0.323 40 F C 0.188 176.074 175.800 0.144 0.000 1.129 40 F CA -0.647 57.432 58.000 0.132 0.000 0.920 40 F CB 2.254 41.324 39.000 0.117 0.000 1.160 40 F HN 0.214 nan 8.300 nan 0.000 0.440 41 T N 2.889 117.525 114.554 0.137 0.000 2.779 41 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 41 T C -1.175 173.566 174.700 0.069 0.000 0.987 41 T CA -0.607 61.582 62.100 0.148 0.000 0.966 41 T CB 0.602 69.502 68.868 0.052 0.000 0.933 41 T HN 0.262 nan 8.240 nan 0.000 0.442 42 Y N 0.827 121.310 120.300 0.305 0.000 2.549 42 Y HA 0.495 5.045 4.550 -0.001 0.000 0.339 42 Y C 0.186 176.329 175.900 0.406 0.000 1.053 42 Y CA -1.352 56.942 58.100 0.324 0.000 1.105 42 Y CB 1.247 39.829 38.460 0.202 0.000 1.258 42 Y HN 0.466 nan 8.280 nan 0.000 0.478 43 D N 0.863 121.560 120.400 0.495 0.000 2.317 43 D HA 0.415 5.055 4.640 -0.000 0.000 0.234 43 D C 0.060 176.512 176.300 0.252 0.000 1.112 43 D CA -0.139 54.084 54.000 0.370 0.000 0.840 43 D CB 1.592 42.368 40.800 -0.039 0.000 1.078 43 D HN 0.676 nan 8.370 nan 0.000 0.486 44 A N 3.995 126.970 122.820 0.259 0.000 2.275 44 A HA 0.087 4.407 4.320 -0.000 0.000 0.212 44 A C 0.857 178.508 177.584 0.112 0.000 1.201 44 A CA -0.082 52.068 52.037 0.187 0.000 0.843 44 A CB -0.357 18.789 19.000 0.243 0.000 0.873 44 A HN 0.736 nan 8.150 nan 0.000 0.492 45 K N -1.662 118.772 120.400 0.056 0.000 3.077 45 K HA -0.285 4.034 4.320 -0.000 0.000 0.264 45 K C -0.540 176.009 176.600 -0.085 0.000 1.008 45 K CA 0.713 56.932 56.287 -0.113 0.000 0.740 45 K CB -2.117 30.357 32.500 -0.043 0.000 1.273 45 K HN 0.608 nan 8.250 nan 0.000 0.477 46 Y N -3.195 117.194 120.300 0.149 0.000 4.798 46 Y HA -0.361 4.188 4.550 -0.001 0.000 0.237 46 Y C 0.688 176.574 175.900 -0.024 0.000 1.017 46 Y CA 1.274 59.415 58.100 0.069 0.000 2.010 46 Y CB -1.973 36.523 38.460 0.061 0.000 1.582 46 Y HN 0.351 nan 8.280 nan 0.000 0.621 47 R N -0.336 120.205 120.500 0.069 0.000 2.810 47 R HA 0.652 4.991 4.340 -0.000 0.000 0.245 47 R C 1.259 177.456 176.300 -0.172 0.000 1.168 47 R CA 0.152 56.234 56.100 -0.030 0.000 1.096 47 R CB 0.670 30.975 30.300 0.008 0.000 1.259 47 R HN 0.195 nan 8.270 nan 0.000 0.518 48 T N -3.374 111.070 114.554 -0.183 0.000 3.092 48 T HA 0.024 4.374 4.350 -0.000 0.000 0.258 48 T C 0.596 175.335 174.700 0.064 0.000 1.031 48 T CA -0.441 61.537 62.100 -0.203 0.000 0.925 48 T CB -0.174 68.553 68.868 -0.234 0.000 1.036 48 T HN 0.654 nan 8.240 nan 0.000 0.544 49 T N 1.685 116.261 114.554 0.036 0.000 2.832 49 T HA 0.662 5.012 4.350 -0.000 0.000 0.296 49 T C -0.216 174.516 174.700 0.055 0.000 0.968 49 T CA -0.762 61.362 62.100 0.040 0.000 1.107 49 T CB 0.949 69.826 68.868 0.015 0.000 0.916 49 T HN 0.276 nan 8.240 nan 0.000 0.517 50 L N 4.113 125.348 121.223 0.020 0.000 2.341 50 L HA 0.471 4.811 4.340 -0.000 0.000 0.267 50 L C -1.040 175.766 176.870 -0.108 0.000 1.009 50 L CA -2.222 52.598 54.840 -0.034 0.000 0.819 50 L CB 2.399 44.421 42.059 -0.061 0.000 1.323 50 L HN 0.553 nan 8.230 nan 0.000 0.425 51 P HA 0.200 nan 4.420 nan 0.000 0.245 51 P C 0.512 177.750 177.300 -0.102 0.000 1.203 51 P CA 0.564 63.491 63.100 -0.288 0.000 0.792 51 P CB 1.052 32.255 31.700 -0.828 0.000 0.997 52 G N 0.185 108.976 108.800 -0.015 0.000 2.482 52 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.214 52 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.214 52 G C -0.873 174.149 174.900 0.203 0.000 1.271 52 G CA -0.302 44.861 45.100 0.104 0.000 0.944 52 G HN 0.275 nan 8.290 nan 0.000 0.568 53 S N -0.265 115.582 115.700 0.244 0.000 2.509 53 S HA 0.636 5.105 4.470 -0.000 0.000 0.297 53 S C 0.023 174.800 174.600 0.295 0.000 1.118 53 S CA -0.453 57.890 58.200 0.240 0.000 1.074 53 S CB 1.811 65.053 63.200 0.069 0.000 1.038 53 S HN 1.187 nan 8.310 nan 0.000 0.498 54 L N 3.664 125.002 121.223 0.192 0.000 2.490 54 L HA 0.169 4.509 4.340 -0.000 0.000 0.274 54 L C -0.133 176.830 176.870 0.155 0.000 1.201 54 L CA -0.009 54.769 54.840 -0.103 0.000 0.869 54 L CB 0.111 42.111 42.059 -0.099 0.000 1.123 54 L HN 0.758 nan 8.230 nan 0.000 0.484 55 W N 6.786 128.084 121.300 -0.003 0.000 2.381 55 W HA 0.426 5.086 4.660 0.000 0.000 0.321 55 W C -0.638 175.945 176.519 0.107 0.000 1.407 55 W CA -0.324 57.062 57.345 0.070 0.000 1.274 55 W CB 0.648 30.120 29.460 0.020 0.000 1.310 55 W HN 0.730 nan 8.180 nan 0.000 0.551 56 A N 5.162 127.926 122.820 -0.092 0.000 2.342 56 A HA 0.481 4.801 4.320 -0.000 0.000 0.323 56 A C -1.455 176.066 177.584 -0.104 0.000 1.125 56 A CA -0.563 51.300 52.037 -0.291 0.000 0.785 56 A CB 1.583 20.158 19.000 -0.709 0.000 1.221 56 A HN 0.616 nan 8.150 nan 0.000 0.463 57 D N 0.862 121.329 120.400 0.111 0.000 2.819 57 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 57 D C 0.687 177.168 176.300 0.303 0.000 1.160 57 D CA 0.159 54.259 54.000 0.167 0.000 0.858 57 D CB 1.982 42.816 40.800 0.057 0.000 1.610 57 D HN 0.469 nan 8.370 nan 0.000 0.481 58 A N 2.526 125.485 122.820 0.232 0.000 2.016 58 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 58 A C 1.047 178.747 177.584 0.194 0.000 1.162 58 A CA 1.461 53.617 52.037 0.198 0.000 0.662 58 A CB -0.094 18.967 19.000 0.102 0.000 0.812 58 A HN 0.667 nan 8.150 nan 0.000 0.450 59 D N -3.756 116.658 120.400 0.024 0.000 2.582 59 D HA 0.079 4.719 4.640 -0.000 0.000 0.246 59 D C 0.218 176.240 176.300 -0.463 0.000 1.334 59 D CA -0.084 53.852 54.000 -0.107 0.000 0.805 59 D CB -0.848 39.905 40.800 -0.078 0.000 1.087 59 D HN 0.068 nan 8.370 nan 0.000 0.499 60 N N 0.418 118.732 118.700 -0.643 0.000 2.741 60 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 60 N C -1.125 174.119 175.510 -0.442 0.000 1.112 60 N CA 0.760 53.403 53.050 -0.680 0.000 0.750 60 N CB -1.031 36.781 38.487 -1.125 0.000 1.119 60 N HN 0.571 nan 8.380 nan 0.000 0.561 61 Q N -0.386 119.078 119.800 -0.560 0.000 2.327 61 Q HA 0.357 4.696 4.340 -0.000 0.000 0.270 61 Q C -0.819 174.885 176.000 -0.493 0.000 1.022 61 Q CA -0.390 55.236 55.803 -0.295 0.000 0.773 61 Q CB 0.698 29.436 28.738 0.000 0.000 1.251 61 Q HN 0.221 nan 8.270 nan 0.000 0.457 62 F N 2.379 122.048 119.950 -0.468 0.000 2.389 62 F HA 0.314 4.841 4.527 -0.001 0.000 0.327 62 F C -0.029 175.537 175.800 -0.391 0.000 1.204 62 F CA -0.313 57.505 58.000 -0.303 0.000 1.209 62 F CB 0.317 39.129 39.000 -0.314 0.000 1.460 62 F HN 0.547 nan 8.300 nan 0.000 0.537 63 F N 0.653 120.662 119.950 0.099 0.000 2.653 63 F HA 0.429 4.956 4.527 -0.001 0.000 0.304 63 F C 1.335 177.187 175.800 0.087 0.000 1.092 63 F CA -0.519 57.525 58.000 0.072 0.000 1.279 63 F CB -0.222 38.797 39.000 0.032 0.000 1.044 63 F HN 0.209 nan 8.300 nan 0.000 0.564 64 A N 0.192 123.164 122.820 0.253 0.000 2.351 64 A HA 0.387 4.707 4.320 -0.000 0.000 0.257 64 A C 1.513 179.244 177.584 0.244 0.000 1.087 64 A CA 0.339 52.518 52.037 0.236 0.000 0.798 64 A CB 0.291 19.440 19.000 0.247 0.000 1.033 64 A HN 0.319 nan 8.150 nan 0.000 0.488 65 S N 0.656 116.493 115.700 0.229 0.000 2.423 65 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 65 S C 1.585 176.366 174.600 0.300 0.000 1.014 65 S CA 1.557 59.889 58.200 0.220 0.000 0.965 65 S CB -0.649 62.662 63.200 0.184 0.000 0.785 65 S HN 0.806 nan 8.310 nan 0.000 0.495 66 Y N 2.700 123.145 120.300 0.242 0.000 2.421 66 Y HA -0.044 4.505 4.550 -0.000 0.000 0.292 66 Y C 1.266 177.472 175.900 0.510 0.000 1.136 66 Y CA 1.466 59.779 58.100 0.355 0.000 1.255 66 Y CB -0.256 38.352 38.460 0.248 0.000 0.991 66 Y HN 0.240 nan 8.280 nan 0.000 0.552 67 D N -0.395 120.269 120.400 0.439 0.000 2.289 67 D HA -0.028 4.612 4.640 -0.000 0.000 0.207 67 D C 2.233 178.476 176.300 -0.095 0.000 0.966 67 D CA 0.924 55.066 54.000 0.237 0.000 0.868 67 D CB -0.357 40.617 40.800 0.291 0.000 0.943 67 D HN 0.438 nan 8.370 nan 0.000 0.514 68 A N 2.088 124.898 122.820 -0.017 0.000 1.873 68 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 68 A C -0.208 177.249 177.584 -0.212 0.000 1.193 68 A CA 1.481 53.461 52.037 -0.094 0.000 0.629 68 A CB -1.523 17.473 19.000 -0.007 0.000 0.826 68 A HN 0.195 nan 8.150 nan 0.000 0.447 69 P HA -0.055 nan 4.420 nan 0.000 0.218 69 P C 1.610 178.642 177.300 -0.446 0.000 1.149 69 P CA 1.809 64.708 63.100 -0.335 0.000 0.817 69 P CB -0.151 31.308 31.700 -0.402 0.000 0.785 70 A N -0.317 122.140 122.820 -0.604 0.000 1.873 70 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 70 A C 2.356 179.583 177.584 -0.595 0.000 1.186 70 A CA 1.642 53.233 52.037 -0.745 0.000 0.616 70 A CB -1.698 16.360 19.000 -1.569 0.000 0.823 70 A HN -0.001 nan 8.150 nan 0.000 0.442 71 V N 0.959 120.526 119.914 -0.577 0.000 2.231 71 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 71 V C 2.220 178.097 176.094 -0.361 0.000 1.058 71 V CA 2.554 64.566 62.300 -0.479 0.000 1.022 71 V CB -0.848 30.729 31.823 -0.411 0.000 0.640 71 V HN 0.524 nan 8.190 nan 0.000 0.445 72 D N -0.151 120.030 120.400 -0.366 0.000 2.178 72 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 72 D C 2.182 178.313 176.300 -0.282 0.000 0.974 72 D CA 1.474 55.227 54.000 -0.412 0.000 0.841 72 D CB -0.319 40.319 40.800 -0.270 0.000 0.953 72 D HN 0.456 nan 8.370 nan 0.000 0.478 73 A N 0.279 122.926 122.820 -0.287 0.000 1.902 73 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 73 A C 2.046 179.618 177.584 -0.020 0.000 1.181 73 A CA 1.746 53.652 52.037 -0.218 0.000 0.623 73 A CB -0.756 18.076 19.000 -0.280 0.000 0.818 73 A HN 0.259 nan 8.150 nan 0.000 0.443 74 H N -2.363 116.599 119.070 -0.180 0.000 2.326 74 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 74 H C 1.840 177.104 175.328 -0.107 0.000 1.081 74 H CA 2.121 58.085 56.048 -0.141 0.000 1.334 74 H CB -0.425 29.183 29.762 -0.257 0.000 1.385 74 H HN 0.556 nan 8.280 nan 0.000 0.504 75 Y N -0.516 119.629 120.300 -0.258 0.000 2.200 75 Y HA -0.252 4.298 4.550 -0.000 0.000 0.290 75 Y C 1.485 177.275 175.900 -0.183 0.000 1.137 75 Y CA 1.550 59.466 58.100 -0.308 0.000 1.163 75 Y CB -0.276 37.913 38.460 -0.453 0.000 0.988 75 Y HN 0.231 nan 8.280 nan 0.000 0.518 76 Y N -0.684 119.653 120.300 0.061 0.000 2.457 76 Y HA 0.064 4.613 4.550 -0.000 0.000 0.292 76 Y C 2.422 178.332 175.900 0.017 0.000 1.125 76 Y CA 0.297 58.419 58.100 0.036 0.000 1.254 76 Y CB -1.131 37.379 38.460 0.084 0.000 1.012 76 Y HN 0.228 nan 8.280 nan 0.000 0.555 77 A N 0.134 123.038 122.820 0.140 0.000 1.930 77 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 77 A C 2.631 180.253 177.584 0.063 0.000 1.175 77 A CA 1.654 53.769 52.037 0.129 0.000 0.627 77 A CB -1.318 17.748 19.000 0.110 0.000 0.815 77 A HN 0.431 nan 8.150 nan 0.000 0.443 78 G N -0.476 108.261 108.800 -0.104 0.000 2.418 78 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 78 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 78 G C 1.497 176.382 174.900 -0.025 0.000 1.158 78 G CA 1.268 46.277 45.100 -0.151 0.000 0.771 78 G HN 0.315 nan 8.290 nan 0.000 0.545 79 V N 0.982 120.863 119.914 -0.056 0.000 2.407 79 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 79 V C 3.139 179.349 176.094 0.192 0.000 1.055 79 V CA 2.301 64.654 62.300 0.089 0.000 1.049 79 V CB -0.861 31.044 31.823 0.137 0.000 0.662 79 V HN 0.383 nan 8.190 nan 0.000 0.455 80 T N -0.914 113.752 114.554 0.188 0.000 2.777 80 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 80 T C 1.758 176.633 174.700 0.291 0.000 1.040 80 T CA 1.905 64.137 62.100 0.220 0.000 1.141 80 T CB -0.383 68.630 68.868 0.242 0.000 0.868 80 T HN 0.566 nan 8.240 nan 0.000 0.444 81 Y N 2.476 122.861 120.300 0.142 0.000 2.165 81 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 81 Y C 1.969 177.911 175.900 0.070 0.000 1.155 81 Y CA 1.626 59.794 58.100 0.112 0.000 1.164 81 Y CB -0.419 38.063 38.460 0.037 0.000 0.978 81 Y HN 0.137 nan 8.280 nan 0.000 0.513 82 D N -0.999 119.548 120.400 0.244 0.000 2.117 82 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 82 D C 1.914 178.143 176.300 -0.119 0.000 0.987 82 D CA 1.627 55.706 54.000 0.133 0.000 0.829 82 D CB -0.881 40.055 40.800 0.225 0.000 0.961 82 D HN 0.523 nan 8.370 nan 0.000 0.460 83 Y N 0.485 120.555 120.300 -0.383 0.000 2.097 83 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 83 Y C 2.072 177.623 175.900 -0.582 0.000 1.152 83 Y CA 1.605 59.181 58.100 -0.875 0.000 1.136 83 Y CB -0.704 37.268 38.460 -0.813 0.000 0.975 83 Y HN -0.049 nan 8.280 nan 0.000 0.498 84 Y N 0.726 120.806 120.300 -0.367 0.000 2.242 84 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 84 Y C 2.664 178.273 175.900 -0.484 0.000 1.137 84 Y CA 2.012 59.860 58.100 -0.420 0.000 1.181 84 Y CB -0.472 37.845 38.460 -0.239 0.000 0.989 84 Y HN 0.176 nan 8.280 nan 0.000 0.527 85 K N 0.038 120.229 120.400 -0.348 0.000 2.007 85 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 85 K C 1.688 178.115 176.600 -0.288 0.000 1.047 85 K CA 1.585 57.672 56.287 -0.333 0.000 0.937 85 K CB -0.092 32.184 32.500 -0.373 0.000 0.718 85 K HN 0.165 nan 8.250 nan 0.000 0.438 86 N N 0.373 118.895 118.700 -0.297 0.000 2.216 86 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 86 N C 1.796 177.091 175.510 -0.360 0.000 1.017 86 N CA 1.177 54.081 53.050 -0.243 0.000 0.861 86 N CB -0.016 38.390 38.487 -0.134 0.000 0.986 86 N HN 0.056 nan 8.380 nan 0.000 0.428 87 V N 0.214 119.743 119.914 -0.641 0.000 2.500 87 V HA -0.043 4.077 4.120 -0.000 0.000 0.243 87 V C 1.262 176.824 176.094 -0.886 0.000 1.039 87 V CA 1.148 62.944 62.300 -0.839 0.000 1.053 87 V CB -0.268 30.740 31.823 -1.358 0.000 0.695 87 V HN 0.350 nan 8.190 nan 0.000 0.463 88 H N -0.661 118.051 119.070 -0.596 0.000 2.755 88 H HA 0.285 4.841 4.556 -0.000 0.000 0.273 88 H C 0.938 176.024 175.328 -0.403 0.000 1.055 88 H CA 0.058 55.734 56.048 -0.621 0.000 1.191 88 H CB -0.054 29.017 29.762 -1.153 0.000 1.536 88 H HN 0.491 nan 8.280 nan 0.000 0.529 89 N N 1.312 119.869 118.700 -0.238 0.000 2.735 89 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 89 N C -0.229 175.211 175.510 -0.118 0.000 1.083 89 N CA 0.096 53.054 53.050 -0.152 0.000 0.703 89 N CB -0.290 38.138 38.487 -0.099 0.000 1.005 89 N HN 0.351 nan 8.380 nan 0.000 0.550 90 R N 1.095 121.508 120.500 -0.145 0.000 2.437 90 R HA 0.409 4.749 4.340 -0.000 0.000 0.310 90 R C -0.398 175.768 176.300 -0.223 0.000 0.955 90 R CA -0.587 55.442 56.100 -0.119 0.000 0.851 90 R CB 0.845 31.108 30.300 -0.061 0.000 1.161 90 R HN 0.157 nan 8.270 nan 0.000 0.446 91 L N 4.202 125.303 121.223 -0.203 0.000 2.282 91 L HA 0.235 4.574 4.340 -0.000 0.000 0.287 91 L C 0.388 177.116 176.870 -0.237 0.000 1.075 91 L CA 0.017 54.715 54.840 -0.237 0.000 0.839 91 L CB 0.957 42.957 42.059 -0.099 0.000 1.219 91 L HN 0.953 nan 8.230 nan 0.000 0.434 92 S N 1.746 117.254 115.700 -0.320 0.000 3.654 92 S HA -0.287 4.183 4.470 -0.000 0.000 0.640 92 S C 0.794 175.191 174.600 -0.338 0.000 2.223 92 S CA 1.067 59.144 58.200 -0.204 0.000 2.391 92 S CB -0.341 62.760 63.200 -0.165 0.000 0.328 92 S HN 0.713 nan 8.310 nan 0.000 1.790 93 Y N 0.926 121.068 120.300 -0.262 0.000 2.373 93 Y HA 0.183 4.733 4.550 -0.000 0.000 0.293 93 Y C 1.794 177.409 175.900 -0.476 0.000 1.129 93 Y CA 1.290 59.155 58.100 -0.391 0.000 1.226 93 Y CB -0.571 37.652 38.460 -0.396 0.000 1.000 93 Y HN 0.609 nan 8.280 nan 0.000 0.549 94 D N -0.631 119.257 120.400 -0.853 0.000 2.339 94 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 94 D C 1.818 177.902 176.300 -0.359 0.000 1.050 94 D CA 0.543 54.075 54.000 -0.780 0.000 0.856 94 D CB -0.094 40.148 40.800 -0.931 0.000 0.922 94 D HN 0.513 nan 8.370 nan 0.000 0.518 95 G N 0.917 109.532 108.800 -0.309 0.000 2.157 95 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 95 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 95 G C 0.500 175.309 174.900 -0.151 0.000 0.979 95 G CA 0.263 45.255 45.100 -0.181 0.000 0.650 95 G HN 0.521 nan 8.290 nan 0.000 0.529 96 N N 0.532 119.116 118.700 -0.193 0.000 2.466 96 N HA 0.171 4.911 4.740 -0.000 0.000 0.272 96 N C 0.515 175.955 175.510 -0.117 0.000 1.455 96 N CA 0.300 53.275 53.050 -0.125 0.000 0.875 96 N CB -0.656 37.770 38.487 -0.101 0.000 1.372 96 N HN 0.427 nan 8.380 nan 0.000 0.492 97 N N -0.436 118.192 118.700 -0.121 0.000 2.747 97 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 97 N C -0.505 174.949 175.510 -0.093 0.000 1.107 97 N CA 0.408 53.434 53.050 -0.040 0.000 0.707 97 N CB -0.828 37.672 38.487 0.023 0.000 1.054 97 N HN 0.425 nan 8.380 nan 0.000 0.555 98 A N 0.342 122.998 122.820 -0.273 0.000 2.561 98 A HA 0.448 4.768 4.320 -0.000 0.000 0.234 98 A C 1.028 178.577 177.584 -0.059 0.000 1.055 98 A CA 0.599 52.485 52.037 -0.252 0.000 0.756 98 A CB 0.258 18.888 19.000 -0.617 0.000 0.986 98 A HN 0.528 nan 8.150 nan 0.000 0.505 99 A N 2.016 124.909 122.820 0.122 0.000 2.462 99 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 99 A C 0.082 177.914 177.584 0.414 0.000 1.076 99 A CA 0.030 52.244 52.037 0.295 0.000 0.773 99 A CB -0.168 19.048 19.000 0.360 0.000 1.010 99 A HN 0.738 nan 8.150 nan 0.000 0.493 100 I N 2.427 123.264 120.570 0.445 0.000 2.339 100 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 100 I C 0.370 176.778 176.117 0.484 0.000 0.994 100 I CA -0.074 61.520 61.300 0.491 0.000 1.191 100 I CB 1.301 39.531 38.000 0.384 0.000 1.343 100 I HN 0.669 nan 8.210 nan 0.000 0.458 101 R N 4.163 124.931 120.500 0.446 0.000 2.562 101 R HA 0.704 5.044 4.340 -0.000 0.000 0.298 101 R C -1.045 175.468 176.300 0.354 0.000 0.961 101 R CA -0.619 55.752 56.100 0.451 0.000 0.881 101 R CB 2.304 32.789 30.300 0.308 0.000 1.159 101 R HN 0.536 nan 8.270 nan 0.000 0.450 102 S N 0.472 116.426 115.700 0.423 0.000 2.548 102 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 102 S C -0.965 173.855 174.600 0.367 0.000 1.098 102 S CA -0.767 57.634 58.200 0.336 0.000 0.930 102 S CB 2.238 65.696 63.200 0.430 0.000 1.070 102 S HN 0.452 nan 8.310 nan 0.000 0.480 103 S N 1.539 117.373 115.700 0.224 0.000 2.500 103 S HA 0.764 5.234 4.470 -0.000 0.000 0.301 103 S C -0.145 174.611 174.600 0.260 0.000 1.092 103 S CA -0.745 57.608 58.200 0.254 0.000 1.030 103 S CB 1.438 64.712 63.200 0.123 0.000 1.031 103 S HN 0.691 nan 8.310 nan 0.000 0.483 104 V N 0.065 120.132 119.914 0.255 0.000 3.158 104 V HA 0.678 4.798 4.120 -0.000 0.000 0.315 104 V C -0.128 176.057 176.094 0.151 0.000 1.148 104 V CA -0.837 61.542 62.300 0.133 0.000 1.042 104 V CB 0.819 32.566 31.823 -0.127 0.000 1.101 104 V HN 0.984 nan 8.190 nan 0.000 0.448 105 H N -1.405 117.776 119.070 0.184 0.000 2.770 105 H HA -0.205 4.351 4.556 -0.000 0.000 0.309 105 H C -0.626 174.844 175.328 0.236 0.000 1.206 105 H CA 1.149 57.289 56.048 0.155 0.000 1.147 105 H CB -1.684 28.009 29.762 -0.115 0.000 1.422 105 H HN 0.929 nan 8.280 nan 0.000 0.420 106 Y N 1.110 121.543 120.300 0.221 0.000 2.393 106 Y HA 0.355 4.906 4.550 0.000 0.000 0.338 106 Y C 1.138 177.123 175.900 0.143 0.000 1.029 106 Y CA 1.076 59.251 58.100 0.125 0.000 1.239 106 Y CB 0.656 39.126 38.460 0.017 0.000 1.170 106 Y HN 0.532 nan 8.280 nan 0.000 0.515 107 S N 3.640 119.132 115.700 -0.347 0.000 3.387 107 S HA -0.266 4.204 4.470 -0.000 0.000 0.633 107 S C -0.935 173.712 174.600 0.077 0.000 2.641 107 S CA 0.953 58.989 58.200 -0.273 0.000 2.931 107 S CB -0.754 62.130 63.200 -0.527 0.000 0.327 107 S HN 0.882 nan 8.310 nan 0.000 1.716 108 Q N -0.058 119.785 119.800 0.072 0.000 2.323 108 Q HA 0.516 4.856 4.340 -0.000 0.000 0.271 108 Q C 0.462 176.540 176.000 0.130 0.000 1.048 108 Q CA -0.048 55.798 55.803 0.072 0.000 0.792 108 Q CB 1.636 30.356 28.738 -0.030 0.000 1.280 108 Q HN 1.793 nan 8.270 nan 0.000 0.441 109 G N 1.779 110.667 108.800 0.147 0.000 2.283 109 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.280 109 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.280 109 G C -0.629 174.406 174.900 0.226 0.000 1.029 109 G CA 0.402 45.596 45.100 0.158 0.000 0.840 109 G HN 0.607 nan 8.290 nan 0.000 0.505 110 Y N 1.311 121.700 120.300 0.147 0.000 2.452 110 Y HA 0.419 4.969 4.550 -0.000 0.000 0.348 110 Y C 0.638 176.630 175.900 0.152 0.000 0.985 110 Y CA -1.270 56.931 58.100 0.169 0.000 1.214 110 Y CB 0.456 39.061 38.460 0.242 0.000 1.136 110 Y HN 0.147 nan 8.280 nan 0.000 0.523 111 N N 5.815 124.361 118.700 -0.257 0.000 3.243 111 N HA 0.028 4.768 4.740 -0.000 0.000 0.310 111 N C -0.854 174.322 175.510 -0.557 0.000 1.313 111 N CA 0.212 53.134 53.050 -0.214 0.000 1.204 111 N CB -0.549 38.020 38.487 0.136 0.000 1.483 111 N HN 0.619 nan 8.380 nan 0.000 0.553 112 N N -0.236 118.099 118.700 -0.609 0.000 3.046 112 N HA 0.625 5.365 4.740 -0.000 0.000 0.243 112 N C -1.978 173.523 175.510 -0.014 0.000 1.452 112 N CA -0.530 52.276 53.050 -0.408 0.000 0.882 112 N CB 1.483 39.728 38.487 -0.404 0.000 1.425 112 N HN 0.101 nan 8.380 nan 0.000 0.517 113 A N 0.511 123.373 122.820 0.071 0.000 2.549 113 A HA 0.810 5.129 4.320 -0.000 0.000 0.297 113 A C -1.819 175.852 177.584 0.145 0.000 1.061 113 A CA -0.540 51.516 52.037 0.032 0.000 0.690 113 A CB 0.622 19.620 19.000 -0.004 0.000 1.287 113 A HN 0.749 nan 8.150 nan 0.000 0.402 114 F N -1.339 118.530 119.950 -0.135 0.000 2.703 114 F HA 0.649 5.175 4.527 -0.001 0.000 0.308 114 F C -1.107 174.673 175.800 -0.035 0.000 1.126 114 F CA -1.410 56.574 58.000 -0.027 0.000 0.959 114 F CB 0.986 39.962 39.000 -0.040 0.000 1.297 114 F HN 0.793 nan 8.300 nan 0.000 0.441 115 W N 5.530 126.876 121.300 0.076 0.000 2.335 115 W HA 0.268 4.928 4.660 0.000 0.000 0.306 115 W C -0.384 176.181 176.519 0.075 0.000 1.216 115 W CA -0.378 56.969 57.345 0.003 0.000 1.237 115 W CB 1.405 30.915 29.460 0.082 0.000 1.243 115 W HN 0.857 nan 8.180 nan 0.000 0.493 116 N N 4.347 122.689 118.700 -0.596 0.000 2.251 116 N HA 0.122 4.862 4.740 -0.000 0.000 0.217 116 N C 1.076 176.220 175.510 -0.609 0.000 1.124 116 N CA 0.419 53.255 53.050 -0.355 0.000 0.843 116 N CB 0.225 38.613 38.487 -0.166 0.000 1.024 116 N HN 0.762 nan 8.380 nan 0.000 0.501 117 G N -1.080 107.034 108.800 -1.145 0.000 2.234 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 117 G C 0.770 175.326 174.900 -0.574 0.000 0.997 117 G CA 0.408 45.185 45.100 -0.537 0.000 0.623 117 G HN 0.447 nan 8.290 nan 0.000 0.514 118 S N -0.240 114.893 115.700 -0.945 0.000 2.692 118 S HA 0.398 4.868 4.470 -0.000 0.000 0.269 118 S C 0.213 174.364 174.600 -0.748 0.000 1.080 118 S CA 0.910 58.776 58.200 -0.556 0.000 1.058 118 S CB 1.034 64.061 63.200 -0.288 0.000 0.982 118 S HN 1.132 nan 8.310 nan 0.000 0.534 119 E N -0.126 119.422 120.200 -1.086 0.000 2.429 119 E HA 0.465 4.815 4.350 -0.000 0.000 0.280 119 E C -1.408 174.918 176.600 -0.457 0.000 1.068 119 E CA -0.982 55.099 56.400 -0.531 0.000 0.837 119 E CB 0.577 30.114 29.700 -0.273 0.000 1.357 119 E HN -0.138 nan 8.360 nan 0.000 0.455 120 M N 1.371 120.921 119.600 -0.084 0.000 2.314 120 M HA 0.462 4.942 4.480 -0.000 0.000 0.342 120 M C -0.781 175.240 176.300 -0.466 0.000 1.171 120 M CA -0.849 54.336 55.300 -0.191 0.000 1.098 120 M CB 1.351 33.919 32.600 -0.053 0.000 1.559 120 M HN 0.527 nan 8.290 nan 0.000 0.459 121 V N 3.661 123.053 119.914 -0.870 0.000 2.638 121 V HA 0.471 4.590 4.120 -0.000 0.000 0.306 121 V C -1.519 174.055 176.094 -0.867 0.000 1.052 121 V CA -0.753 60.980 62.300 -0.944 0.000 0.885 121 V CB 2.006 32.827 31.823 -1.670 0.000 0.999 121 V HN 0.713 nan 8.190 nan 0.000 0.424 122 Y N 1.713 121.897 120.300 -0.194 0.000 2.406 122 Y HA 0.739 5.289 4.550 -0.001 0.000 0.340 122 Y C 0.754 176.742 175.900 0.146 0.000 0.975 122 Y CA -0.422 57.664 58.100 -0.024 0.000 1.056 122 Y CB 2.358 40.808 38.460 -0.016 0.000 1.210 122 Y HN 0.774 nan 8.280 nan 0.000 0.448 123 G N 0.792 109.852 108.800 0.434 0.000 2.547 123 G HA2 0.176 4.136 3.960 -0.000 0.000 0.291 123 G HA3 0.176 4.136 3.960 -0.000 0.000 0.291 123 G C -0.025 175.069 174.900 0.323 0.000 1.211 123 G CA -0.468 44.945 45.100 0.523 0.000 0.950 123 G HN 0.661 nan 8.290 nan 0.000 0.504 124 D N -0.462 120.134 120.400 0.326 0.000 2.350 124 D HA 0.248 4.888 4.640 -0.000 0.000 0.213 124 D C 1.556 177.990 176.300 0.223 0.000 1.031 124 D CA 1.207 55.364 54.000 0.262 0.000 0.861 124 D CB 0.355 41.363 40.800 0.347 0.000 0.926 124 D HN 0.899 nan 8.370 nan 0.000 0.520 125 G N 2.079 111.009 108.800 0.218 0.000 2.829 125 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.628 125 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.628 125 G C 0.130 175.145 174.900 0.192 0.000 1.412 125 G CA 0.036 45.267 45.100 0.219 0.000 0.864 125 G HN 0.183 nan 8.290 nan 0.000 0.544 126 D N -0.904 119.599 120.400 0.171 0.000 2.349 126 D HA 0.407 5.047 4.640 -0.000 0.000 0.214 126 D C 1.845 178.198 176.300 0.089 0.000 1.063 126 D CA 1.192 55.262 54.000 0.116 0.000 0.847 126 D CB 0.025 40.880 40.800 0.091 0.000 0.933 126 D HN 2.201 nan 8.370 nan 0.000 0.513 127 G N -0.205 108.656 108.800 0.101 0.000 2.195 127 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.246 127 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.246 127 G C 1.014 175.928 174.900 0.023 0.000 0.984 127 G CA 0.445 45.587 45.100 0.069 0.000 0.633 127 G HN 0.396 nan 8.290 nan 0.000 0.525 128 Q N -1.198 118.604 119.800 0.003 0.000 2.644 128 Q HA 0.099 4.438 4.340 -0.000 0.000 0.220 128 Q C 2.558 178.472 176.000 -0.143 0.000 0.866 128 Q CA 1.105 56.873 55.803 -0.058 0.000 0.915 128 Q CB 0.164 28.877 28.738 -0.042 0.000 1.191 128 Q HN 0.436 nan 8.270 nan 0.000 0.641 129 T N 0.443 114.922 114.554 -0.125 0.000 2.851 129 T HA 0.053 4.403 4.350 -0.000 0.000 0.262 129 T C 0.135 174.566 174.700 -0.449 0.000 1.043 129 T CA 1.115 63.036 62.100 -0.298 0.000 1.140 129 T CB 0.043 68.856 68.868 -0.091 0.000 0.872 129 T HN -0.053 nan 8.240 nan 0.000 0.446 130 F N -0.275 119.670 119.950 -0.008 0.000 2.629 130 F HA 0.588 5.115 4.527 -0.001 0.000 0.316 130 F C -0.308 175.517 175.800 0.042 0.000 1.081 130 F CA -1.800 56.225 58.000 0.043 0.000 0.954 130 F CB 1.520 40.571 39.000 0.085 0.000 1.337 130 F HN -0.054 nan 8.300 nan 0.000 0.474 131 I N -0.933 119.807 120.570 0.284 0.000 2.947 131 I HA 0.671 4.841 4.170 -0.000 0.000 0.314 131 I C -2.754 173.483 176.117 0.200 0.000 1.028 131 I CA -2.963 58.451 61.300 0.189 0.000 1.077 131 I CB 1.471 39.547 38.000 0.126 0.000 1.274 131 I HN 0.218 nan 8.210 nan 0.000 0.485 132 P HA -0.028 nan 4.420 nan 0.000 0.257 132 P C 0.248 177.594 177.300 0.077 0.000 1.162 132 P CA 0.373 63.534 63.100 0.101 0.000 0.762 132 P CB 0.316 32.044 31.700 0.046 0.000 0.753 133 L N 3.344 124.616 121.223 0.082 0.000 2.376 133 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 133 L C 2.043 178.952 176.870 0.065 0.000 1.133 133 L CA 1.640 56.531 54.840 0.084 0.000 0.816 133 L CB -0.834 41.261 42.059 0.059 0.000 0.933 133 L HN 0.357 nan 8.230 nan 0.000 0.449 134 S N -1.507 114.102 115.700 -0.152 0.000 2.603 134 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 134 S C 1.932 176.515 174.600 -0.028 0.000 0.972 134 S CA 0.434 58.415 58.200 -0.364 0.000 0.935 134 S CB -0.562 62.114 63.200 -0.873 0.000 0.769 134 S HN 0.379 nan 8.310 nan 0.000 0.536 135 G N 1.082 109.901 108.800 0.032 0.000 2.679 135 G HA2 0.336 4.296 3.960 -0.000 0.000 0.212 135 G HA3 0.336 4.296 3.960 -0.000 0.000 0.212 135 G C 0.544 175.520 174.900 0.127 0.000 1.137 135 G CA 0.120 45.297 45.100 0.128 0.000 0.787 135 G HN 0.661 nan 8.290 nan 0.000 0.534 136 G N 0.077 108.910 108.800 0.055 0.000 2.428 136 G HA2 0.419 4.379 3.960 -0.000 0.000 0.320 136 G HA3 0.419 4.379 3.960 -0.000 0.000 0.320 136 G C 0.696 175.491 174.900 -0.175 0.000 1.098 136 G CA -0.664 44.417 45.100 -0.031 0.000 0.984 136 G HN 0.158 nan 8.290 nan 0.000 0.444 137 I N 1.970 122.271 120.570 -0.449 0.000 2.394 137 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 137 I C 2.161 178.132 176.117 -0.242 0.000 1.136 137 I CA 1.623 62.541 61.300 -0.637 0.000 1.425 137 I CB 0.213 37.688 38.000 -0.874 0.000 1.079 137 I HN 0.573 nan 8.210 nan 0.000 0.425 138 D N 0.283 120.589 120.400 -0.157 0.000 2.183 138 D HA -0.153 4.486 4.640 -0.000 0.000 0.203 138 D C 2.072 178.391 176.300 0.033 0.000 0.969 138 D CA 1.078 55.041 54.000 -0.062 0.000 0.842 138 D CB -0.907 39.854 40.800 -0.066 0.000 0.957 138 D HN 0.285 nan 8.370 nan 0.000 0.484 139 V N 0.741 120.674 119.914 0.033 0.000 2.261 139 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 139 V C 2.842 179.051 176.094 0.192 0.000 1.047 139 V CA 1.406 63.761 62.300 0.092 0.000 1.015 139 V CB -0.513 31.366 31.823 0.094 0.000 0.642 139 V HN 0.131 nan 8.190 nan 0.000 0.446 140 V N 0.258 120.293 119.914 0.200 0.000 2.287 140 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 140 V C 2.672 178.901 176.094 0.225 0.000 1.053 140 V CA 2.311 64.788 62.300 0.295 0.000 1.027 140 V CB -1.076 30.901 31.823 0.256 0.000 0.646 140 V HN 0.577 nan 8.190 nan 0.000 0.447 141 A N -0.978 121.928 122.820 0.142 0.000 1.929 141 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 141 A C 2.063 179.735 177.584 0.146 0.000 1.176 141 A CA 1.915 54.029 52.037 0.128 0.000 0.628 141 A CB -0.827 18.195 19.000 0.037 0.000 0.816 141 A HN 0.797 nan 8.150 nan 0.000 0.444 142 H N -0.359 118.739 119.070 0.048 0.000 2.319 142 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 142 H C 1.927 177.242 175.328 -0.022 0.000 1.092 142 H CA 1.899 57.955 56.048 0.013 0.000 1.302 142 H CB 0.119 29.906 29.762 0.041 0.000 1.373 142 H HN 0.352 nan 8.280 nan 0.000 0.497 143 E N 0.573 120.988 120.200 0.359 0.000 2.107 143 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 143 E C 2.555 179.248 176.600 0.154 0.000 0.982 143 E CA 0.682 57.302 56.400 0.367 0.000 0.809 143 E CB -0.184 29.714 29.700 0.329 0.000 0.756 143 E HN 0.560 nan 8.360 nan 0.000 0.459 144 L N 0.769 122.042 121.223 0.084 0.000 2.131 144 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 144 L C 2.286 179.018 176.870 -0.231 0.000 1.092 144 L CA 1.137 55.928 54.840 -0.081 0.000 0.759 144 L CB -0.428 41.673 42.059 0.070 0.000 0.903 144 L HN 0.096 nan 8.230 nan 0.000 0.435 145 T N -2.272 112.207 114.554 -0.126 0.000 2.962 145 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 145 T C 1.722 176.269 174.700 -0.254 0.000 1.088 145 T CA 0.691 62.694 62.100 -0.162 0.000 1.127 145 T CB -0.251 68.596 68.868 -0.034 0.000 0.883 145 T HN 0.331 nan 8.240 nan 0.000 0.493 146 H N 1.022 119.974 119.070 -0.196 0.000 2.421 146 H HA 0.136 4.691 4.556 -0.000 0.000 0.298 146 H C 2.536 177.640 175.328 -0.374 0.000 1.087 146 H CA 1.154 57.123 56.048 -0.132 0.000 1.330 146 H CB -0.432 29.392 29.762 0.103 0.000 1.388 146 H HN 0.410 nan 8.280 nan 0.000 0.526 147 A N 0.516 122.834 122.820 -0.836 0.000 1.877 147 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 147 A C 2.832 180.261 177.584 -0.259 0.000 1.186 147 A CA 1.605 53.002 52.037 -1.066 0.000 0.620 147 A CB -0.827 16.941 19.000 -2.052 0.000 0.822 147 A HN 0.213 nan 8.150 nan 0.000 0.443 148 V N -0.218 119.536 119.914 -0.267 0.000 2.295 148 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 148 V C 2.737 178.799 176.094 -0.052 0.000 1.049 148 V CA 2.496 64.701 62.300 -0.158 0.000 1.024 148 V CB -1.375 30.235 31.823 -0.355 0.000 0.648 148 V HN 0.602 nan 8.190 nan 0.000 0.447 149 T N -0.349 114.169 114.554 -0.060 0.000 2.720 149 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 149 T C 1.662 176.380 174.700 0.030 0.000 1.037 149 T CA 1.753 63.846 62.100 -0.012 0.000 1.144 149 T CB -0.425 68.452 68.868 0.015 0.000 0.864 149 T HN 0.473 nan 8.240 nan 0.000 0.444 150 D N 0.139 120.590 120.400 0.084 0.000 2.149 150 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 150 D C 1.595 177.882 176.300 -0.022 0.000 0.990 150 D CA 1.165 55.216 54.000 0.085 0.000 0.839 150 D CB -0.295 40.605 40.800 0.168 0.000 0.948 150 D HN 0.474 nan 8.370 nan 0.000 0.460 151 Y N 0.222 120.548 120.300 0.043 0.000 2.519 151 Y HA -0.023 4.527 4.550 -0.000 0.000 0.287 151 Y C 2.193 178.086 175.900 -0.012 0.000 1.128 151 Y CA 0.938 59.063 58.100 0.043 0.000 1.282 151 Y CB 0.172 38.669 38.460 0.063 0.000 1.027 151 Y HN 0.055 nan 8.280 nan 0.000 0.551 152 T N -4.377 110.217 114.554 0.067 0.000 3.166 152 T HA 0.319 4.669 4.350 -0.000 0.000 0.182 152 T C 2.161 176.838 174.700 -0.037 0.000 0.810 152 T CA 0.366 62.456 62.100 -0.015 0.000 1.441 152 T CB -0.835 67.977 68.868 -0.094 0.000 2.201 152 T HN -0.067 nan 8.240 nan 0.000 0.414 153 A N 1.192 123.981 122.820 -0.052 0.000 1.933 153 A HA 0.384 4.704 4.320 -0.000 0.000 0.218 153 A C 2.141 179.708 177.584 -0.028 0.000 1.175 153 A CA 1.811 53.823 52.037 -0.041 0.000 0.628 153 A CB -1.706 17.273 19.000 -0.034 0.000 0.814 153 A HN 2.067 nan 8.150 nan 0.000 0.444 154 G N -1.391 107.395 108.800 -0.024 0.000 2.225 154 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.264 154 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.264 154 G C -0.064 174.816 174.900 -0.033 0.000 1.060 154 G CA 0.167 45.257 45.100 -0.017 0.000 0.833 154 G HN 0.521 nan 8.290 nan 0.000 0.498 155 L N 0.705 121.886 121.223 -0.070 0.000 2.513 155 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 155 L C 1.782 178.550 176.870 -0.170 0.000 1.187 155 L CA -0.360 54.419 54.840 -0.101 0.000 0.895 155 L CB 0.321 42.315 42.059 -0.108 0.000 1.147 155 L HN 0.441 nan 8.230 nan 0.000 0.483 156 I N -0.006 120.521 120.570 -0.072 0.000 2.938 156 I HA -0.015 4.154 4.170 -0.000 0.000 0.285 156 I C -0.292 175.788 176.117 -0.062 0.000 1.182 156 I CA -0.154 61.141 61.300 -0.010 0.000 1.388 156 I CB 0.202 38.226 38.000 0.040 0.000 1.390 156 I HN 0.370 nan 8.210 nan 0.000 0.600 157 Y N 3.547 123.859 120.300 0.022 0.000 2.960 157 Y HA 0.243 4.793 4.550 -0.000 0.000 0.393 157 Y C 0.247 176.158 175.900 0.018 0.000 1.118 157 Y CA -0.181 57.927 58.100 0.014 0.000 1.850 157 Y CB -0.520 37.933 38.460 -0.010 0.000 1.827 157 Y HN 0.618 nan 8.280 nan 0.000 0.463 158 Q N -1.588 118.272 119.800 0.100 0.000 2.522 158 Q HA 0.412 4.752 4.340 -0.000 0.000 0.285 158 Q C -0.624 175.407 176.000 0.052 0.000 0.982 158 Q CA -1.189 54.664 55.803 0.082 0.000 0.805 158 Q CB 1.494 30.279 28.738 0.078 0.000 1.457 158 Q HN 0.167 nan 8.270 nan 0.000 0.394 159 N N 0.686 119.415 118.700 0.049 0.000 1.527 159 N HA -0.280 4.460 4.740 -0.000 0.000 0.109 159 N C 0.542 176.057 175.510 0.008 0.000 0.829 159 N CA 1.474 54.533 53.050 0.015 0.000 0.846 159 N CB -0.696 37.785 38.487 -0.009 0.000 0.864 159 N HN 0.917 nan 8.380 nan 0.000 0.691 160 E N 0.174 120.335 120.200 -0.065 0.000 2.118 160 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 160 E C 1.680 178.362 176.600 0.137 0.000 0.992 160 E CA 1.780 58.124 56.400 -0.092 0.000 0.804 160 E CB -0.174 29.341 29.700 -0.308 0.000 0.741 160 E HN 0.484 nan 8.360 nan 0.000 0.458 161 S N 0.308 116.056 115.700 0.080 0.000 2.402 161 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 161 S C 2.068 176.699 174.600 0.051 0.000 1.021 161 S CA 0.901 59.150 58.200 0.082 0.000 0.974 161 S CB -0.301 62.915 63.200 0.027 0.000 0.800 161 S HN 0.444 nan 8.310 nan 0.000 0.484 162 G N 1.377 110.199 108.800 0.037 0.000 2.408 162 G HA2 0.053 4.013 3.960 -0.000 0.000 0.217 162 G HA3 0.053 4.013 3.960 -0.000 0.000 0.217 162 G C 1.508 176.450 174.900 0.070 0.000 1.150 162 G CA 0.679 45.780 45.100 0.001 0.000 0.776 162 G HN 0.585 nan 8.290 nan 0.000 0.542 163 A N 0.585 123.506 122.820 0.168 0.000 1.969 163 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 163 A C 2.335 180.074 177.584 0.258 0.000 1.169 163 A CA 0.900 53.089 52.037 0.252 0.000 0.635 163 A CB -0.264 18.983 19.000 0.412 0.000 0.810 163 A HN 0.370 nan 8.150 nan 0.000 0.445 164 I N -0.026 120.716 120.570 0.286 0.000 2.252 164 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 164 I C 2.480 178.670 176.117 0.122 0.000 1.102 164 I CA 1.245 62.658 61.300 0.188 0.000 1.385 164 I CB -0.374 37.742 38.000 0.194 0.000 1.064 164 I HN 0.371 nan 8.210 nan 0.000 0.414 165 N N 0.964 119.706 118.700 0.070 0.000 2.069 165 N HA -0.219 4.520 4.740 -0.000 0.000 0.191 165 N C 1.767 177.343 175.510 0.110 0.000 1.031 165 N CA 1.598 54.664 53.050 0.026 0.000 0.852 165 N CB -0.044 38.336 38.487 -0.178 0.000 1.018 165 N HN 0.247 nan 8.380 nan 0.000 0.423 166 E N 0.626 120.918 120.200 0.155 0.000 2.077 166 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 166 E C 1.902 178.575 176.600 0.122 0.000 0.989 166 E CA 1.006 57.529 56.400 0.206 0.000 0.800 166 E CB -0.532 29.280 29.700 0.187 0.000 0.746 166 E HN 0.454 nan 8.360 nan 0.000 0.452 167 A N 1.633 124.519 122.820 0.110 0.000 1.902 167 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 167 A C 2.222 179.818 177.584 0.019 0.000 1.181 167 A CA 1.062 53.140 52.037 0.069 0.000 0.623 167 A CB -0.491 18.538 19.000 0.048 0.000 0.818 167 A HN 0.137 nan 8.150 nan 0.000 0.443 168 I N 0.170 120.776 120.570 0.061 0.000 2.151 168 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 168 I C 2.608 178.761 176.117 0.060 0.000 1.080 168 I CA 1.861 63.234 61.300 0.122 0.000 1.339 168 I CB -1.507 36.613 38.000 0.201 0.000 1.039 168 I HN 0.237 nan 8.210 nan 0.000 0.409 169 S N 0.448 116.039 115.700 -0.181 0.000 2.382 169 S HA -0.176 4.293 4.470 -0.000 0.000 0.228 169 S C 1.598 176.049 174.600 -0.249 0.000 1.027 169 S CA 1.337 59.234 58.200 -0.505 0.000 0.991 169 S CB -0.178 62.097 63.200 -1.543 0.000 0.823 169 S HN 0.424 nan 8.310 nan 0.000 0.469 170 D N 1.240 121.630 120.400 -0.017 0.000 2.117 170 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 170 D C 1.848 178.156 176.300 0.013 0.000 0.982 170 D CA 0.715 54.808 54.000 0.156 0.000 0.828 170 D CB -0.357 40.545 40.800 0.170 0.000 0.967 170 D HN 0.336 nan 8.370 nan 0.000 0.464 171 I N 0.080 120.595 120.570 -0.091 0.000 2.091 171 I HA -0.308 3.862 4.170 -0.000 0.000 0.239 171 I C 2.109 178.021 176.117 -0.341 0.000 1.061 171 I CA 1.115 62.252 61.300 -0.273 0.000 1.317 171 I CB -0.295 37.383 38.000 -0.536 0.000 1.031 171 I HN -0.081 nan 8.210 nan 0.000 0.401 172 F N 0.789 120.700 119.950 -0.065 0.000 2.293 172 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 172 F C 2.456 178.158 175.800 -0.163 0.000 1.086 172 F CA 1.261 59.207 58.000 -0.091 0.000 1.375 172 F CB -1.166 37.864 39.000 0.050 0.000 1.045 172 F HN 0.022 nan 8.300 nan 0.000 0.516 173 G N -1.078 107.745 108.800 0.039 0.000 2.408 173 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 173 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 173 G C 1.759 176.607 174.900 -0.086 0.000 1.150 173 G CA 1.390 46.494 45.100 0.006 0.000 0.776 173 G HN 0.279 nan 8.290 nan 0.000 0.542 174 T N 1.393 115.883 114.554 -0.107 0.000 2.737 174 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 174 T C 2.424 177.030 174.700 -0.156 0.000 1.038 174 T CA 0.764 62.763 62.100 -0.169 0.000 1.144 174 T CB -0.203 68.526 68.868 -0.230 0.000 0.866 174 T HN 0.149 nan 8.240 nan 0.000 0.434 175 L N 0.861 121.950 121.223 -0.223 0.000 2.131 175 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 175 L C 2.567 179.249 176.870 -0.313 0.000 1.092 175 L CA 0.745 55.454 54.840 -0.218 0.000 0.759 175 L CB -0.663 41.269 42.059 -0.212 0.000 0.903 175 L HN 0.157 nan 8.230 nan 0.000 0.435 176 V N -0.217 119.419 119.914 -0.462 0.000 2.427 176 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 176 V C 2.452 178.471 176.094 -0.125 0.000 1.051 176 V CA 1.795 63.844 62.300 -0.419 0.000 1.048 176 V CB -0.364 31.231 31.823 -0.379 0.000 0.666 176 V HN 0.494 nan 8.190 nan 0.000 0.456 177 E N -0.231 119.874 120.200 -0.158 0.000 2.106 177 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 177 E C 2.075 178.554 176.600 -0.202 0.000 0.984 177 E CA 1.419 57.701 56.400 -0.197 0.000 0.806 177 E CB -0.153 29.383 29.700 -0.273 0.000 0.750 177 E HN 0.578 nan 8.360 nan 0.000 0.458 178 F N -0.408 119.431 119.950 -0.185 0.000 2.186 178 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 178 F C 2.216 177.996 175.800 -0.033 0.000 1.090 178 F CA 1.322 59.242 58.000 -0.133 0.000 1.307 178 F CB -0.483 38.414 39.000 -0.171 0.000 1.019 178 F HN 0.176 nan 8.300 nan 0.000 0.489 179 Y N 0.578 120.912 120.300 0.056 0.000 2.224 179 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 179 Y C 2.193 178.116 175.900 0.038 0.000 1.146 179 Y CA 1.250 59.388 58.100 0.062 0.000 1.182 179 Y CB -0.560 37.943 38.460 0.073 0.000 0.983 179 Y HN -0.032 nan 8.280 nan 0.000 0.524 180 A N -0.188 122.621 122.820 -0.018 0.000 2.208 180 A HA 0.010 4.330 4.320 -0.000 0.000 0.209 180 A C 1.058 178.589 177.584 -0.088 0.000 1.161 180 A CA 0.756 52.739 52.037 -0.090 0.000 0.782 180 A CB -0.548 18.479 19.000 0.046 0.000 0.816 180 A HN 0.598 nan 8.150 nan 0.000 0.477 181 N N -0.547 118.099 118.700 -0.090 0.000 2.740 181 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 181 N C -0.565 174.885 175.510 -0.100 0.000 1.062 181 N CA 0.807 53.801 53.050 -0.093 0.000 0.704 181 N CB -1.422 37.027 38.487 -0.063 0.000 0.968 181 N HN 0.556 nan 8.380 nan 0.000 0.547 182 K N 1.406 121.730 120.400 -0.127 0.000 2.265 182 K HA 0.139 4.459 4.320 -0.000 0.000 0.242 182 K C 0.040 176.549 176.600 -0.151 0.000 1.137 182 K CA -0.486 55.740 56.287 -0.101 0.000 1.082 182 K CB -0.076 32.372 32.500 -0.086 0.000 1.731 182 K HN 0.246 nan 8.250 nan 0.000 0.392 183 N N 1.984 120.602 118.700 -0.137 0.000 2.688 183 N HA -0.134 4.606 4.740 -0.000 0.000 0.258 183 N C -2.592 172.763 175.510 -0.257 0.000 1.016 183 N CA 0.454 53.416 53.050 -0.148 0.000 0.747 183 N CB -0.821 37.606 38.487 -0.099 0.000 0.895 183 N HN 0.399 nan 8.380 nan 0.000 0.543 184 P HA 0.213 nan 4.420 nan 0.000 0.272 184 P C -0.001 176.863 177.300 -0.727 0.000 1.223 184 P CA 0.321 62.928 63.100 -0.822 0.000 0.784 184 P CB 0.712 31.416 31.700 -1.659 0.000 0.923 185 D N -0.959 119.031 120.400 -0.683 0.000 2.768 185 D HA 0.249 4.888 4.640 -0.000 0.000 0.327 185 D C -1.111 175.049 176.300 -0.233 0.000 1.302 185 D CA -0.597 53.240 54.000 -0.271 0.000 0.897 185 D CB -0.153 40.607 40.800 -0.066 0.000 1.420 185 D HN 0.240 nan 8.370 nan 0.000 0.494 186 W N 0.138 121.517 121.300 0.131 0.000 3.067 186 W HA 0.328 4.988 4.660 -0.000 0.000 0.417 186 W C -0.053 176.490 176.519 0.041 0.000 1.029 186 W CA -0.375 57.050 57.345 0.133 0.000 1.992 186 W CB 0.577 30.130 29.460 0.154 0.000 1.122 186 W HN 0.046 nan 8.180 nan 0.000 0.681 187 E N 0.712 120.997 120.200 0.142 0.000 2.227 187 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 187 E C -0.145 176.477 176.600 0.037 0.000 0.990 187 E CA -0.656 55.805 56.400 0.101 0.000 0.856 187 E CB 2.236 31.989 29.700 0.089 0.000 1.159 187 E HN -0.190 nan 8.360 nan 0.000 0.401 188 I N 0.206 120.783 120.570 0.010 0.000 2.433 188 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 188 I C 1.063 177.142 176.117 -0.063 0.000 1.001 188 I CA -0.282 61.006 61.300 -0.021 0.000 1.119 188 I CB 0.834 38.830 38.000 -0.008 0.000 1.289 188 I HN 0.790 nan 8.210 nan 0.000 0.438 189 G N 5.045 113.829 108.800 -0.026 0.000 2.143 189 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 189 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 189 G C 0.900 175.834 174.900 0.057 0.000 0.991 189 G CA 0.522 45.638 45.100 0.026 0.000 0.689 189 G HN 0.778 nan 8.290 nan 0.000 0.522 190 E N 0.654 120.869 120.200 0.025 0.000 2.274 190 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 190 E C 1.204 177.844 176.600 0.066 0.000 0.996 190 E CA 1.379 57.814 56.400 0.058 0.000 0.840 190 E CB -0.258 29.464 29.700 0.037 0.000 0.772 190 E HN 0.416 nan 8.360 nan 0.000 0.491 191 D N 1.114 121.542 120.400 0.048 0.000 2.277 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 191 D C 1.847 178.201 176.300 0.090 0.000 0.962 191 D CA 1.431 55.459 54.000 0.048 0.000 0.865 191 D CB 0.533 41.346 40.800 0.021 0.000 0.939 191 D HN 0.338 nan 8.370 nan 0.000 0.510 192 V N -2.771 117.235 119.914 0.153 0.000 3.477 192 V HA 0.237 4.356 4.120 -0.000 0.000 0.297 192 V C 0.161 176.422 176.094 0.278 0.000 1.433 192 V CA -0.633 61.803 62.300 0.227 0.000 1.052 192 V CB -0.658 31.339 31.823 0.290 0.000 0.895 192 V HN -0.122 nan 8.190 nan 0.000 0.438 193 Y N 3.305 123.594 120.300 -0.018 0.000 2.310 193 Y HA 0.489 5.038 4.550 -0.000 0.000 0.326 193 Y C 1.172 176.927 175.900 -0.242 0.000 1.151 193 Y CA -0.031 57.882 58.100 -0.313 0.000 1.195 193 Y CB 0.933 39.214 38.460 -0.299 0.000 1.210 193 Y HN 0.561 nan 8.280 nan 0.000 0.483 194 T N 5.395 119.434 114.554 -0.859 0.000 2.473 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.503 194 T C -1.871 172.663 174.700 -0.276 0.000 0.806 194 T CA 0.071 61.807 62.100 -0.606 0.000 2.696 194 T CB -0.956 67.424 68.868 -0.813 0.000 1.618 194 T HN 0.673 nan 8.240 nan 0.000 0.428 195 P HA -0.067 nan 4.420 nan 0.000 0.218 195 P C 1.729 178.987 177.300 -0.071 0.000 1.146 195 P CA 1.587 64.643 63.100 -0.074 0.000 0.813 195 P CB -0.428 31.253 31.700 -0.032 0.000 0.778 196 G N -1.014 107.731 108.800 -0.092 0.000 2.813 196 G HA2 0.106 4.066 3.960 -0.000 0.000 0.209 196 G HA3 0.106 4.066 3.960 -0.000 0.000 0.209 196 G C 0.664 175.522 174.900 -0.069 0.000 1.150 196 G CA -0.033 45.025 45.100 -0.070 0.000 0.785 196 G HN 0.250 nan 8.290 nan 0.000 0.535 197 I N 1.273 121.790 120.570 -0.089 0.000 2.389 197 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 197 I C -0.345 175.752 176.117 -0.034 0.000 0.999 197 I CA -0.493 60.770 61.300 -0.062 0.000 1.129 197 I CB 2.127 40.074 38.000 -0.088 0.000 1.288 197 I HN -0.137 nan 8.210 nan 0.000 0.444 198 S N 3.249 118.942 115.700 -0.011 0.000 2.652 198 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 198 S C 1.014 175.629 174.600 0.026 0.000 1.243 198 S CA 0.318 58.521 58.200 0.005 0.000 0.999 198 S CB 1.506 64.709 63.200 0.005 0.000 0.973 198 S HN 1.076 nan 8.310 nan 0.000 0.544 199 G N 1.241 110.065 108.800 0.040 0.000 2.179 199 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 199 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 199 G C -0.178 174.788 174.900 0.111 0.000 0.977 199 G CA 0.473 45.610 45.100 0.062 0.000 0.641 199 G HN 0.810 nan 8.290 nan 0.000 0.533 200 D N -0.028 120.453 120.400 0.136 0.000 2.588 200 D HA 0.820 5.460 4.640 -0.000 0.000 0.268 200 D C 0.471 176.884 176.300 0.188 0.000 1.176 200 D CA 0.109 54.251 54.000 0.237 0.000 1.080 200 D CB 1.158 42.109 40.800 0.250 0.000 1.186 200 D HN 1.084 nan 8.370 nan 0.000 0.619 201 S N -2.138 113.592 115.700 0.050 0.000 2.655 201 S HA 0.245 4.715 4.470 -0.000 0.000 0.266 201 S C 0.241 174.354 174.600 -0.811 0.000 1.149 201 S CA -0.739 57.351 58.200 -0.184 0.000 0.818 201 S CB 0.745 63.901 63.200 -0.072 0.000 1.130 201 S HN 0.338 nan 8.310 nan 0.000 0.476 202 L N 0.709 121.422 121.223 -0.850 0.000 2.044 202 L HA 0.416 4.756 4.340 -0.000 0.000 0.205 202 L C 0.811 177.288 176.870 -0.655 0.000 1.075 202 L CA 1.664 55.939 54.840 -0.941 0.000 0.747 202 L CB -0.508 41.179 42.059 -0.619 0.000 0.903 202 L HN 0.737 nan 8.230 nan 0.000 0.435 203 R N -1.933 118.361 120.500 -0.345 0.000 2.774 203 R HA 0.485 4.824 4.340 -0.000 0.000 0.272 203 R C -1.180 175.191 176.300 0.118 0.000 1.000 203 R CA -0.524 55.550 56.100 -0.044 0.000 0.906 203 R CB 1.860 32.177 30.300 0.028 0.000 1.227 203 R HN -0.027 nan 8.270 nan 0.000 0.468 204 S N 1.116 116.969 115.700 0.254 0.000 2.502 204 S HA 0.336 4.806 4.470 -0.000 0.000 0.304 204 S C 0.631 175.282 174.600 0.084 0.000 1.097 204 S CA -0.632 57.675 58.200 0.178 0.000 1.045 204 S CB 1.257 64.536 63.200 0.132 0.000 1.019 204 S HN 0.657 nan 8.310 nan 0.000 0.481 205 M N 2.881 122.533 119.600 0.086 0.000 2.394 205 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 205 M C 2.173 178.337 176.300 -0.227 0.000 1.098 205 M CA 0.895 56.221 55.300 0.043 0.000 1.149 205 M CB -0.292 32.459 32.600 0.252 0.000 1.369 205 M HN 0.792 nan 8.290 nan 0.000 0.450 206 S N -0.816 114.629 115.700 -0.425 0.000 2.436 206 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 206 S C 0.550 174.765 174.600 -0.642 0.000 1.014 206 S CA 0.815 58.304 58.200 -1.184 0.000 0.950 206 S CB -0.046 62.488 63.200 -1.111 0.000 0.784 206 S HN 0.397 nan 8.310 nan 0.000 0.504 207 D N 0.936 121.146 120.400 -0.318 0.000 2.472 207 D HA 0.394 5.033 4.640 -0.000 0.000 0.248 207 D C -2.552 173.685 176.300 -0.104 0.000 1.271 207 D CA -1.987 51.894 54.000 -0.199 0.000 0.888 207 D CB 1.456 42.146 40.800 -0.183 0.000 1.337 207 D HN -0.091 nan 8.370 nan 0.000 0.526 208 P HA -0.054 nan 4.420 nan 0.000 0.218 208 P C 1.152 178.478 177.300 0.044 0.000 1.148 208 P CA 0.908 64.032 63.100 0.040 0.000 0.822 208 P CB 0.275 32.016 31.700 0.067 0.000 0.784 209 A N 0.251 123.085 122.820 0.022 0.000 2.168 209 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 209 A C 2.194 179.740 177.584 -0.063 0.000 1.152 209 A CA 1.202 53.252 52.037 0.022 0.000 0.716 209 A CB -1.140 17.890 19.000 0.051 0.000 0.794 209 A HN 0.218 nan 8.150 nan 0.000 0.465 210 K N -1.262 119.027 120.400 -0.185 0.000 2.209 210 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 210 K C 0.408 176.692 176.600 -0.527 0.000 1.048 210 K CA 1.526 57.577 56.287 -0.394 0.000 0.940 210 K CB -0.269 31.893 32.500 -0.563 0.000 0.729 210 K HN 0.495 nan 8.250 nan 0.000 0.451 211 Y N -0.391 119.916 120.300 0.012 0.000 2.636 211 Y HA 0.318 4.868 4.550 -0.000 0.000 0.260 211 Y C 1.074 176.986 175.900 0.019 0.000 1.177 211 Y CA -0.203 57.904 58.100 0.012 0.000 1.209 211 Y CB 1.022 39.480 38.460 -0.003 0.000 1.166 211 Y HN 0.306 nan 8.280 nan 0.000 0.531 212 G N -0.128 108.730 108.800 0.097 0.000 2.143 212 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 212 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 212 G C -0.273 174.685 174.900 0.098 0.000 0.981 212 G CA 0.054 45.206 45.100 0.086 0.000 0.665 212 G HN 0.263 nan 8.290 nan 0.000 0.528 213 D N 1.354 121.824 120.400 0.116 0.000 2.253 213 D HA 0.473 5.112 4.640 -0.000 0.000 0.249 213 D C -1.926 174.455 176.300 0.135 0.000 1.049 213 D CA -1.244 52.830 54.000 0.123 0.000 0.929 213 D CB 1.474 42.355 40.800 0.135 0.000 1.176 213 D HN 0.141 nan 8.370 nan 0.000 0.437 214 P HA 0.066 nan 4.420 nan 0.000 0.268 214 P C -0.174 177.251 177.300 0.209 0.000 1.205 214 P CA -0.097 63.112 63.100 0.183 0.000 0.771 214 P CB 0.709 32.521 31.700 0.187 0.000 0.858 215 D N -0.342 120.225 120.400 0.278 0.000 2.599 215 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 215 D C -0.034 176.574 176.300 0.514 0.000 1.313 215 D CA -0.011 54.195 54.000 0.343 0.000 0.815 215 D CB -0.305 40.715 40.800 0.367 0.000 1.077 215 D HN 0.417 nan 8.370 nan 0.000 0.492 216 H N -0.755 118.468 119.070 0.254 0.000 3.079 216 H HA 0.067 4.623 4.556 -0.000 0.000 0.356 216 H C -0.866 174.571 175.328 0.182 0.000 1.221 216 H CA -0.538 55.606 56.048 0.159 0.000 1.185 216 H CB 1.232 30.895 29.762 -0.164 0.000 1.882 216 H HN -0.170 nan 8.280 nan 0.000 0.543 217 Y N 3.080 123.248 120.300 -0.221 0.000 2.274 217 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 217 Y C 2.448 178.423 175.900 0.126 0.000 1.145 217 Y CA 2.451 60.567 58.100 0.025 0.000 1.203 217 Y CB 0.101 38.554 38.460 -0.011 0.000 0.984 217 Y HN 0.575 nan 8.280 nan 0.000 0.533 218 S N -0.790 115.116 115.700 0.342 0.000 2.507 218 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 218 S C 1.350 175.981 174.600 0.053 0.000 0.988 218 S CA 0.925 59.215 58.200 0.151 0.000 0.944 218 S CB -0.381 62.905 63.200 0.144 0.000 0.762 218 S HN 0.505 nan 8.310 nan 0.000 0.526 219 K N 1.567 122.023 120.400 0.093 0.000 2.437 219 K HA 0.160 4.480 4.320 -0.000 0.000 0.205 219 K C 0.360 176.999 176.600 0.065 0.000 1.026 219 K CA -0.372 55.960 56.287 0.075 0.000 1.153 219 K CB 0.282 32.855 32.500 0.121 0.000 0.863 219 K HN 0.560 nan 8.250 nan 0.000 0.502 220 R N 0.446 120.935 120.500 -0.019 0.000 2.594 220 R HA 0.030 4.370 4.340 -0.000 0.000 0.272 220 R C -0.610 175.701 176.300 0.017 0.000 1.074 220 R CA -0.478 55.611 56.100 -0.018 0.000 1.105 220 R CB 0.177 30.342 30.300 -0.226 0.000 1.008 220 R HN -0.060 nan 8.270 nan 0.000 0.472 221 Y N 2.530 122.815 120.300 -0.024 0.000 2.402 221 Y HA 0.055 4.605 4.550 -0.000 0.000 0.333 221 Y C 0.700 176.574 175.900 -0.044 0.000 1.076 221 Y CA 0.417 58.509 58.100 -0.014 0.000 1.299 221 Y CB 1.173 39.649 38.460 0.026 0.000 1.197 221 Y HN 0.857 nan 8.280 nan 0.000 0.517 222 T N 1.500 115.648 114.554 -0.677 0.000 3.044 222 T HA 0.386 4.736 4.350 -0.000 0.000 0.260 222 T C 0.877 175.184 174.700 -0.656 0.000 1.019 222 T CA 0.125 61.904 62.100 -0.533 0.000 0.921 222 T CB -0.308 68.378 68.868 -0.304 0.000 1.053 222 T HN 0.720 nan 8.240 nan 0.000 0.533 223 G N 1.719 109.791 108.800 -1.213 0.000 2.485 223 G HA2 0.381 4.340 3.960 -0.000 0.000 0.260 223 G HA3 0.381 4.340 3.960 -0.000 0.000 0.260 223 G C 1.013 175.793 174.900 -0.200 0.000 1.459 223 G CA 0.393 45.156 45.100 -0.563 0.000 1.060 223 G HN 0.386 nan 8.290 nan 0.000 0.546 224 T N -2.559 112.035 114.554 0.066 0.000 3.001 224 T HA 0.215 4.565 4.350 -0.000 0.000 0.251 224 T C 0.897 175.717 174.700 0.201 0.000 1.040 224 T CA -0.067 62.105 62.100 0.120 0.000 0.985 224 T CB 0.172 69.080 68.868 0.067 0.000 1.011 224 T HN 0.329 nan 8.240 nan 0.000 0.509 225 Q N 1.929 121.913 119.800 0.307 0.000 2.474 225 Q HA 0.098 4.437 4.340 -0.000 0.000 0.256 225 Q C 0.090 176.196 176.000 0.178 0.000 1.048 225 Q CA 0.452 56.369 55.803 0.191 0.000 0.922 225 Q CB 0.117 28.923 28.738 0.112 0.000 1.288 225 Q HN 0.473 nan 8.270 nan 0.000 0.484 226 D N 1.004 121.471 120.400 0.112 0.000 2.686 226 D HA -0.243 4.396 4.640 -0.000 0.000 0.235 226 D C -0.903 175.490 176.300 0.155 0.000 1.160 226 D CA 1.111 55.194 54.000 0.139 0.000 0.645 226 D CB -1.632 39.240 40.800 0.120 0.000 1.039 226 D HN 0.874 nan 8.370 nan 0.000 0.423 227 N N -0.874 117.905 118.700 0.131 0.000 2.716 227 N HA -0.193 4.546 4.740 -0.000 0.000 0.250 227 N C 0.925 176.508 175.510 0.121 0.000 1.033 227 N CA 1.352 54.470 53.050 0.112 0.000 0.727 227 N CB -1.124 37.426 38.487 0.106 0.000 0.950 227 N HN 0.881 nan 8.380 nan 0.000 0.541 228 G N -2.035 106.863 108.800 0.164 0.000 2.132 228 G HA2 0.092 4.051 3.960 -0.000 0.000 0.228 228 G HA3 0.092 4.051 3.960 -0.000 0.000 0.228 228 G C 0.746 175.811 174.900 0.275 0.000 1.000 228 G CA 0.440 45.642 45.100 0.171 0.000 0.693 228 G HN 1.541 nan 8.290 nan 0.000 0.515 229 G N -2.082 106.905 108.800 0.312 0.000 2.165 229 G HA2 0.018 3.977 3.960 -0.000 0.000 0.226 229 G HA3 0.018 3.977 3.960 -0.000 0.000 0.226 229 G C 1.716 176.723 174.900 0.177 0.000 1.035 229 G CA 1.426 46.696 45.100 0.283 0.000 0.744 229 G HN 2.143 nan 8.290 nan 0.000 0.501 230 V N -2.960 117.018 119.914 0.106 0.000 2.490 230 V HA -0.108 4.012 4.120 -0.000 0.000 0.250 230 V C 1.994 178.053 176.094 -0.058 0.000 1.061 230 V CA 2.685 64.995 62.300 0.017 0.000 1.064 230 V CB -0.650 31.139 31.823 -0.057 0.000 0.670 230 V HN 0.535 nan 8.190 nan 0.000 0.461 231 H N -0.706 118.454 119.070 0.150 0.000 2.563 231 H HA 0.394 4.950 4.556 -0.000 0.000 0.264 231 H C 1.936 177.331 175.328 0.112 0.000 0.957 231 H CA 1.144 57.273 56.048 0.134 0.000 1.173 231 H CB 0.195 30.011 29.762 0.090 0.000 1.420 231 H HN 0.429 nan 8.280 nan 0.000 0.551 232 I N -0.014 120.671 120.570 0.192 0.000 2.512 232 I HA -0.124 4.046 4.170 -0.000 0.000 0.247 232 I C 1.406 177.637 176.117 0.190 0.000 1.094 232 I CA 0.492 61.880 61.300 0.147 0.000 1.427 232 I CB 0.050 38.084 38.000 0.056 0.000 1.149 232 I HN 0.158 nan 8.210 nan 0.000 0.438 233 N N 0.839 119.678 118.700 0.233 0.000 2.550 233 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 233 N C 1.858 177.588 175.510 0.366 0.000 1.110 233 N CA 1.125 54.363 53.050 0.313 0.000 0.912 233 N CB -0.175 38.505 38.487 0.323 0.000 0.968 233 N HN 0.348 nan 8.380 nan 0.000 0.448 234 S N -0.844 115.015 115.700 0.265 0.000 2.447 234 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 234 S C 2.089 176.774 174.600 0.141 0.000 1.006 234 S CA 0.905 59.223 58.200 0.198 0.000 0.957 234 S CB -0.716 62.590 63.200 0.177 0.000 0.773 234 S HN 0.300 nan 8.310 nan 0.000 0.507 235 G N 1.954 110.849 108.800 0.159 0.000 2.462 235 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.220 235 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.220 235 G C 1.296 176.254 174.900 0.096 0.000 1.121 235 G CA 0.887 46.060 45.100 0.121 0.000 0.758 235 G HN 0.598 nan 8.290 nan 0.000 0.559 236 I N 0.618 121.269 120.570 0.135 0.000 2.252 236 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 236 I C 2.382 178.472 176.117 -0.046 0.000 1.102 236 I CA 0.480 61.845 61.300 0.110 0.000 1.385 236 I CB -0.058 38.104 38.000 0.271 0.000 1.064 236 I HN 0.069 nan 8.210 nan 0.000 0.414 237 I N 0.645 121.137 120.570 -0.129 0.000 2.333 237 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 237 I C 2.135 178.175 176.117 -0.128 0.000 1.106 237 I CA 1.270 62.462 61.300 -0.180 0.000 1.411 237 I CB -1.544 36.341 38.000 -0.192 0.000 1.082 237 I HN 0.277 nan 8.210 nan 0.000 0.420 238 N N 1.528 120.191 118.700 -0.061 0.000 2.104 238 N HA -0.232 4.507 4.740 -0.000 0.000 0.190 238 N C 1.830 177.300 175.510 -0.066 0.000 1.024 238 N CA 1.290 54.315 53.050 -0.042 0.000 0.853 238 N CB -0.326 38.177 38.487 0.027 0.000 1.008 238 N HN 0.284 nan 8.380 nan 0.000 0.424 239 K N 1.105 121.456 120.400 -0.083 0.000 2.097 239 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 239 K C 1.788 178.287 176.600 -0.168 0.000 1.049 239 K CA 1.262 57.467 56.287 -0.136 0.000 0.933 239 K CB -0.457 31.949 32.500 -0.157 0.000 0.717 239 K HN 0.115 nan 8.250 nan 0.000 0.442 240 A N 0.530 123.212 122.820 -0.230 0.000 1.902 240 A HA -0.056 4.263 4.320 -0.000 0.000 0.217 240 A C 2.376 179.767 177.584 -0.321 0.000 1.181 240 A CA 1.980 53.795 52.037 -0.371 0.000 0.623 240 A CB -1.052 17.534 19.000 -0.690 0.000 0.818 240 A HN 0.439 nan 8.150 nan 0.000 0.443 241 A N -1.598 121.062 122.820 -0.268 0.000 1.930 241 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 241 A C 2.129 179.563 177.584 -0.250 0.000 1.175 241 A CA 1.572 53.440 52.037 -0.282 0.000 0.627 241 A CB -0.796 17.946 19.000 -0.430 0.000 0.815 241 A HN 0.754 nan 8.150 nan 0.000 0.443 242 Y N 0.513 120.587 120.300 -0.378 0.000 2.181 242 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 242 Y C 1.865 177.437 175.900 -0.547 0.000 1.146 242 Y CA 1.874 59.575 58.100 -0.664 0.000 1.164 242 Y CB -0.249 37.848 38.460 -0.606 0.000 0.982 242 Y HN 0.211 nan 8.280 nan 0.000 0.515 243 L N -0.470 120.528 121.223 -0.375 0.000 2.093 243 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 243 L C 2.397 179.065 176.870 -0.337 0.000 1.085 243 L CA 1.107 55.723 54.840 -0.373 0.000 0.755 243 L CB -0.464 41.481 42.059 -0.190 0.000 0.904 243 L HN 0.271 nan 8.230 nan 0.000 0.435 244 I N -1.038 119.376 120.570 -0.261 0.000 2.208 244 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 244 I C 2.793 178.788 176.117 -0.203 0.000 1.097 244 I CA 1.395 62.597 61.300 -0.163 0.000 1.363 244 I CB -0.222 37.750 38.000 -0.047 0.000 1.051 244 I HN 0.215 nan 8.210 nan 0.000 0.413 245 S N -0.144 115.376 115.700 -0.301 0.000 2.345 245 S HA -0.139 4.331 4.470 -0.000 0.000 0.219 245 S C 1.951 176.325 174.600 -0.377 0.000 1.031 245 S CA 1.131 59.158 58.200 -0.288 0.000 0.984 245 S CB 0.059 63.103 63.200 -0.260 0.000 0.874 245 S HN 0.354 nan 8.310 nan 0.000 0.451 246 Q N 0.154 119.554 119.800 -0.667 0.000 2.391 246 Q HA 0.324 4.664 4.340 -0.000 0.000 0.211 246 Q C 1.246 176.966 176.000 -0.466 0.000 0.908 246 Q CA 0.676 56.087 55.803 -0.653 0.000 0.920 246 Q CB -0.062 27.997 28.738 -1.132 0.000 1.056 246 Q HN 0.622 nan 8.270 nan 0.000 0.523 247 G N -0.164 108.377 108.800 -0.431 0.000 2.795 247 G HA2 0.184 4.144 3.960 -0.000 0.000 0.664 247 G HA3 0.184 4.144 3.960 -0.000 0.000 0.664 247 G C 0.022 174.797 174.900 -0.210 0.000 1.381 247 G CA -0.066 44.883 45.100 -0.251 0.000 0.853 247 G HN 0.748 nan 8.290 nan 0.000 0.545 248 G N -2.291 106.447 108.800 -0.104 0.000 2.369 248 G HA2 0.624 4.583 3.960 -0.000 0.000 0.307 248 G HA3 0.624 4.583 3.960 -0.000 0.000 0.307 248 G C -0.708 174.194 174.900 0.003 0.000 1.327 248 G CA 0.533 45.608 45.100 -0.042 0.000 0.963 248 G HN 1.767 nan 8.290 nan 0.000 0.590 249 T N 0.285 114.859 114.554 0.033 0.000 2.807 249 T HA 0.652 5.001 4.350 -0.000 0.000 0.279 249 T C -1.002 173.769 174.700 0.117 0.000 0.993 249 T CA -0.211 61.924 62.100 0.058 0.000 0.970 249 T CB 1.351 70.234 68.868 0.025 0.000 0.950 249 T HN 0.858 nan 8.240 nan 0.000 0.441 250 H N 1.573 120.655 119.070 0.020 0.000 2.840 250 H HA 0.335 4.891 4.556 -0.000 0.000 0.340 250 H C -0.870 174.538 175.328 0.135 0.000 1.004 250 H CA -0.917 55.144 56.048 0.022 0.000 1.288 250 H CB 0.253 30.065 29.762 0.082 0.000 1.607 250 H HN 0.692 nan 8.280 nan 0.000 0.522 251 Y N 3.237 123.365 120.300 -0.287 0.000 3.225 251 Y HA -0.253 4.297 4.550 -0.000 0.000 0.211 251 Y C 1.636 177.488 175.900 -0.079 0.000 1.223 251 Y CA 1.818 59.790 58.100 -0.214 0.000 1.284 251 Y CB -1.433 36.866 38.460 -0.268 0.000 1.367 251 Y HN 1.131 nan 8.280 nan 0.000 0.566 252 G N -2.083 106.741 108.800 0.039 0.000 2.179 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 252 G C -0.122 174.815 174.900 0.060 0.000 0.977 252 G CA -0.016 45.109 45.100 0.043 0.000 0.641 252 G HN 0.641 nan 8.290 nan 0.000 0.533 253 V N 1.193 121.161 119.914 0.091 0.000 2.398 253 V HA 0.679 4.799 4.120 -0.000 0.000 0.286 253 V C 0.435 176.574 176.094 0.076 0.000 1.026 253 V CA -0.314 62.039 62.300 0.088 0.000 0.868 253 V CB 1.797 33.691 31.823 0.119 0.000 0.982 253 V HN 0.283 nan 8.190 nan 0.000 0.443 254 S N 3.483 119.210 115.700 0.046 0.000 2.489 254 S HA 0.688 5.158 4.470 -0.000 0.000 0.291 254 S C -0.398 174.210 174.600 0.013 0.000 1.151 254 S CA -0.485 57.730 58.200 0.026 0.000 1.082 254 S CB 1.613 64.820 63.200 0.012 0.000 1.019 254 S HN 0.482 nan 8.310 nan 0.000 0.492 255 V N 3.656 123.566 119.914 -0.007 0.000 2.487 255 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 255 V C -0.316 175.743 176.094 -0.058 0.000 1.028 255 V CA -0.815 61.466 62.300 -0.031 0.000 0.860 255 V CB 1.867 33.659 31.823 -0.051 0.000 0.991 255 V HN 0.645 nan 8.190 nan 0.000 0.427 256 V N 4.060 123.940 119.914 -0.056 0.000 2.432 256 V HA 0.476 4.596 4.120 -0.000 0.000 0.271 256 V C 1.112 177.148 176.094 -0.098 0.000 1.046 256 V CA -0.038 62.220 62.300 -0.070 0.000 0.945 256 V CB 1.231 33.022 31.823 -0.053 0.000 0.992 256 V HN 1.009 nan 8.190 nan 0.000 0.471 257 G N 4.033 112.757 108.800 -0.128 0.000 2.491 257 G HA2 0.400 4.360 3.960 -0.000 0.000 0.242 257 G HA3 0.400 4.360 3.960 -0.000 0.000 0.242 257 G C 0.567 175.390 174.900 -0.128 0.000 1.266 257 G CA -0.277 44.725 45.100 -0.162 0.000 0.844 257 G HN 0.987 nan 8.290 nan 0.000 0.571 258 I N -0.709 119.784 120.570 -0.128 0.000 4.154 258 I HA 0.554 4.724 4.170 -0.000 0.000 0.334 258 I C 0.839 176.893 176.117 -0.104 0.000 1.371 258 I CA 0.066 61.294 61.300 -0.119 0.000 1.110 258 I CB -0.091 37.827 38.000 -0.137 0.000 1.085 258 I HN 0.969 nan 8.210 nan 0.000 0.398 259 G N 2.031 110.768 108.800 -0.106 0.000 2.712 259 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.683 259 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.683 259 G C 0.084 174.952 174.900 -0.052 0.000 1.320 259 G CA -0.183 44.868 45.100 -0.082 0.000 0.847 259 G HN 0.301 nan 8.290 nan 0.000 0.553 260 R N -0.371 120.097 120.500 -0.054 0.000 2.100 260 R HA 0.047 4.387 4.340 -0.000 0.000 0.220 260 R C 1.934 178.240 176.300 0.010 0.000 1.091 260 R CA 1.297 57.369 56.100 -0.046 0.000 0.986 260 R CB -0.170 30.015 30.300 -0.193 0.000 0.888 260 R HN 0.557 nan 8.270 nan 0.000 0.444 261 D N 1.191 121.602 120.400 0.019 0.000 2.097 261 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 261 D C 1.631 178.004 176.300 0.121 0.000 0.989 261 D CA 1.415 55.455 54.000 0.067 0.000 0.827 261 D CB -0.002 40.825 40.800 0.044 0.000 0.966 261 D HN 0.156 nan 8.370 nan 0.000 0.456 262 K N -0.007 120.451 120.400 0.097 0.000 2.155 262 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 262 K C 2.045 178.767 176.600 0.204 0.000 1.052 262 K CA 0.165 56.545 56.287 0.155 0.000 0.948 262 K CB -0.085 32.410 32.500 -0.008 0.000 0.728 262 K HN 0.037 nan 8.250 nan 0.000 0.448 263 L N 0.964 122.269 121.223 0.137 0.000 2.012 263 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 263 L C 2.118 179.141 176.870 0.256 0.000 1.073 263 L CA 2.143 57.085 54.840 0.171 0.000 0.748 263 L CB -1.006 41.080 42.059 0.044 0.000 0.891 263 L HN 0.160 nan 8.230 nan 0.000 0.431 264 G N -0.810 108.123 108.800 0.221 0.000 2.418 264 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 264 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 264 G C 1.678 176.927 174.900 0.582 0.000 1.158 264 G CA 0.910 46.243 45.100 0.389 0.000 0.771 264 G HN 0.436 nan 8.290 nan 0.000 0.545 265 K N -0.185 120.491 120.400 0.460 0.000 2.057 265 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 265 K C 2.426 179.267 176.600 0.402 0.000 1.049 265 K CA 0.847 57.393 56.287 0.433 0.000 0.931 265 K CB -0.206 32.487 32.500 0.322 0.000 0.714 265 K HN 0.326 nan 8.250 nan 0.000 0.440 266 I N -0.128 120.677 120.570 0.390 0.000 2.202 266 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 266 I C 1.903 178.184 176.117 0.274 0.000 1.091 266 I CA 1.316 62.798 61.300 0.303 0.000 1.368 266 I CB -0.172 38.006 38.000 0.296 0.000 1.058 266 I HN 0.033 nan 8.210 nan 0.000 0.410 267 F N -0.417 119.689 119.950 0.259 0.000 2.234 267 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 267 F C 2.408 178.426 175.800 0.364 0.000 1.087 267 F CA 1.406 59.570 58.000 0.272 0.000 1.340 267 F CB -0.625 38.480 39.000 0.175 0.000 1.031 267 F HN 0.041 nan 8.300 nan 0.000 0.500 268 Y N 0.732 121.320 120.300 0.480 0.000 2.200 268 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 268 Y C 2.707 178.641 175.900 0.056 0.000 1.137 268 Y CA 1.788 59.976 58.100 0.146 0.000 1.163 268 Y CB -0.412 37.931 38.460 -0.196 0.000 0.988 268 Y HN -0.087 nan 8.280 nan 0.000 0.518 269 R N 0.154 120.743 120.500 0.150 0.000 2.073 269 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 269 R C 2.404 178.689 176.300 -0.024 0.000 1.134 269 R CA 1.428 57.545 56.100 0.029 0.000 0.952 269 R CB -0.620 29.755 30.300 0.125 0.000 0.850 269 R HN 0.421 nan 8.270 nan 0.000 0.433 270 A N 1.011 123.862 122.820 0.053 0.000 1.883 270 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 270 A C 2.048 179.625 177.584 -0.011 0.000 1.186 270 A CA 1.469 53.544 52.037 0.063 0.000 0.624 270 A CB -0.704 18.234 19.000 -0.103 0.000 0.822 270 A HN 0.399 nan 8.150 nan 0.000 0.444 271 L N 0.319 121.514 121.223 -0.046 0.000 2.017 271 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 271 L C 2.577 179.319 176.870 -0.212 0.000 1.073 271 L CA 2.922 57.706 54.840 -0.092 0.000 0.745 271 L CB -0.728 41.272 42.059 -0.098 0.000 0.894 271 L HN 0.550 nan 8.230 nan 0.000 0.432 272 T N -4.626 109.705 114.554 -0.371 0.000 3.081 272 T HA 0.051 4.401 4.350 -0.000 0.000 0.250 272 T C 1.457 175.974 174.700 -0.306 0.000 1.100 272 T CA 0.332 62.207 62.100 -0.376 0.000 1.038 272 T CB 0.103 68.629 68.868 -0.571 0.000 0.962 272 T HN 0.406 nan 8.240 nan 0.000 0.516 273 Q N -0.986 118.602 119.800 -0.354 0.000 2.288 273 Q HA 0.238 4.578 4.340 -0.000 0.000 0.256 273 Q C 0.457 176.071 176.000 -0.645 0.000 0.835 273 Q CA 0.400 55.877 55.803 -0.544 0.000 0.958 273 Q CB 0.598 28.837 28.738 -0.832 0.000 1.125 273 Q HN 0.635 nan 8.270 nan 0.000 0.513 274 Y N -0.244 120.003 120.300 -0.088 0.000 2.423 274 Y HA 0.316 4.866 4.550 -0.000 0.000 0.257 274 Y C 0.804 176.661 175.900 -0.071 0.000 1.087 274 Y CA -0.306 57.748 58.100 -0.077 0.000 1.258 274 Y CB 0.961 39.369 38.460 -0.087 0.000 1.237 274 Y HN -0.125 nan 8.280 nan 0.000 0.517 275 L N 1.239 122.489 121.223 0.046 0.000 2.395 275 L HA 0.395 4.734 4.340 -0.000 0.000 0.269 275 L C 0.679 177.548 176.870 -0.000 0.000 1.133 275 L CA -0.174 54.679 54.840 0.021 0.000 0.812 275 L CB 1.053 43.119 42.059 0.011 0.000 1.125 275 L HN 0.148 nan 8.230 nan 0.000 0.452 276 T N -1.703 112.854 114.554 0.004 0.000 2.858 276 T HA 0.429 4.778 4.350 -0.000 0.000 0.285 276 T C -2.314 172.384 174.700 -0.004 0.000 1.052 276 T CA -1.743 60.355 62.100 -0.004 0.000 1.009 276 T CB 1.809 70.677 68.868 0.001 0.000 1.241 276 T HN 0.194 nan 8.240 nan 0.000 0.542 277 P HA 0.013 nan 4.420 nan 0.000 0.218 277 P C 1.160 178.459 177.300 -0.001 0.000 1.149 277 P CA 1.262 64.358 63.100 -0.007 0.000 0.817 277 P CB -0.091 31.608 31.700 -0.002 0.000 0.785 278 T N -5.675 108.882 114.554 0.005 0.000 3.174 278 T HA 0.256 4.605 4.350 -0.000 0.000 0.269 278 T C 0.511 175.222 174.700 0.017 0.000 1.017 278 T CA -0.389 61.717 62.100 0.010 0.000 0.899 278 T CB -0.712 68.160 68.868 0.007 0.000 1.077 278 T HN -0.202 nan 8.240 nan 0.000 0.552 279 S N 3.947 119.661 115.700 0.023 0.000 2.558 279 S HA 0.246 4.716 4.470 -0.000 0.000 0.293 279 S C 0.636 175.277 174.600 0.068 0.000 1.292 279 S CA -0.433 57.788 58.200 0.035 0.000 1.063 279 S CB 0.102 63.325 63.200 0.038 0.000 0.831 279 S HN 0.877 nan 8.310 nan 0.000 0.499 280 N N 0.951 119.694 118.700 0.070 0.000 2.671 280 N HA 0.409 5.149 4.740 -0.000 0.000 0.303 280 N C 0.352 176.008 175.510 0.244 0.000 1.277 280 N CA -0.919 52.201 53.050 0.116 0.000 0.933 280 N CB -0.259 38.249 38.487 0.035 0.000 1.190 280 N HN 0.279 nan 8.380 nan 0.000 0.600 281 F N -0.479 119.481 119.950 0.016 0.000 2.134 281 F HA -0.069 4.457 4.527 -0.000 0.000 0.299 281 F C 2.702 178.425 175.800 -0.128 0.000 1.097 281 F CA 1.003 58.998 58.000 -0.010 0.000 1.264 281 F CB -1.208 37.800 39.000 0.013 0.000 1.001 281 F HN 0.585 nan 8.300 nan 0.000 0.479 282 S N -0.483 115.239 115.700 0.037 0.000 2.382 282 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 282 S C 1.938 176.461 174.600 -0.129 0.000 1.027 282 S CA 1.412 59.553 58.200 -0.099 0.000 0.991 282 S CB -0.206 62.938 63.200 -0.093 0.000 0.823 282 S HN 0.508 nan 8.310 nan 0.000 0.469 283 Q N -0.082 119.675 119.800 -0.071 0.000 2.172 283 Q HA 0.001 4.340 4.340 -0.000 0.000 0.200 283 Q C 2.148 178.072 176.000 -0.128 0.000 0.964 283 Q CA 1.148 56.899 55.803 -0.086 0.000 0.855 283 Q CB -0.250 28.468 28.738 -0.034 0.000 0.918 283 Q HN 0.494 nan 8.270 nan 0.000 0.444 284 L N 1.042 122.200 121.223 -0.108 0.000 2.046 284 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 284 L C 2.376 178.986 176.870 -0.433 0.000 1.077 284 L CA 1.767 56.508 54.840 -0.166 0.000 0.747 284 L CB -0.370 41.665 42.059 -0.040 0.000 0.896 284 L HN 0.050 nan 8.230 nan 0.000 0.432 285 R N -0.357 119.749 120.500 -0.657 0.000 2.083 285 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 285 R C 2.168 178.120 176.300 -0.581 0.000 1.137 285 R CA 1.580 57.028 56.100 -1.088 0.000 0.951 285 R CB -0.535 29.180 30.300 -0.975 0.000 0.851 285 R HN 0.501 nan 8.270 nan 0.000 0.434 286 A N 0.811 123.404 122.820 -0.378 0.000 1.908 286 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 286 A C 2.388 179.786 177.584 -0.311 0.000 1.181 286 A CA 1.927 53.793 52.037 -0.285 0.000 0.627 286 A CB -0.832 18.038 19.000 -0.215 0.000 0.818 286 A HN 0.593 nan 8.150 nan 0.000 0.445 287 A N -0.394 122.250 122.820 -0.293 0.000 1.898 287 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 287 A C 2.483 179.903 177.584 -0.274 0.000 1.181 287 A CA 2.005 53.873 52.037 -0.282 0.000 0.620 287 A CB -0.918 18.014 19.000 -0.112 0.000 0.819 287 A HN 1.060 nan 8.150 nan 0.000 0.442 288 A N -0.679 121.958 122.820 -0.305 0.000 1.929 288 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 288 A C 2.200 179.692 177.584 -0.155 0.000 1.176 288 A CA 1.576 53.451 52.037 -0.270 0.000 0.628 288 A CB -0.746 18.080 19.000 -0.291 0.000 0.816 288 A HN 0.336 nan 8.150 nan 0.000 0.444 289 V N -0.112 119.688 119.914 -0.189 0.000 2.307 289 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 289 V C 2.743 178.754 176.094 -0.138 0.000 1.045 289 V CA 2.322 64.548 62.300 -0.124 0.000 1.024 289 V CB -0.722 31.017 31.823 -0.140 0.000 0.651 289 V HN 0.709 nan 8.190 nan 0.000 0.449 290 Q N 0.510 120.161 119.800 -0.248 0.000 2.135 290 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 290 Q C 2.265 178.139 176.000 -0.211 0.000 0.981 290 Q CA 2.351 57.963 55.803 -0.319 0.000 0.856 290 Q CB -0.446 27.909 28.738 -0.639 0.000 0.902 290 Q HN 0.620 nan 8.270 nan 0.000 0.425 291 S N 0.017 115.634 115.700 -0.138 0.000 2.368 291 S HA -0.098 4.371 4.470 -0.000 0.000 0.224 291 S C 1.939 176.563 174.600 0.040 0.000 1.029 291 S CA 0.963 59.193 58.200 0.050 0.000 0.988 291 S CB -0.601 62.653 63.200 0.090 0.000 0.838 291 S HN 0.608 nan 8.310 nan 0.000 0.462 292 A N 1.312 124.168 122.820 0.060 0.000 1.933 292 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 292 A C 2.315 179.968 177.584 0.115 0.000 1.175 292 A CA 1.960 54.103 52.037 0.176 0.000 0.628 292 A CB -1.296 17.821 19.000 0.195 0.000 0.814 292 A HN 0.458 nan 8.150 nan 0.000 0.444 293 T N 0.355 114.930 114.554 0.035 0.000 2.708 293 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 293 T C 1.554 176.246 174.700 -0.012 0.000 1.037 293 T CA 1.632 63.740 62.100 0.013 0.000 1.146 293 T CB -0.479 68.372 68.868 -0.027 0.000 0.865 293 T HN 0.482 nan 8.240 nan 0.000 0.435 294 D N 1.077 121.463 120.400 -0.023 0.000 2.116 294 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 294 D C 2.094 178.330 176.300 -0.106 0.000 0.998 294 D CA 1.014 54.998 54.000 -0.027 0.000 0.836 294 D CB -0.422 40.396 40.800 0.030 0.000 0.951 294 D HN 0.319 nan 8.370 nan 0.000 0.449 295 L N -1.251 119.837 121.223 -0.224 0.000 2.131 295 L HA -0.106 4.233 4.340 -0.000 0.000 0.206 295 L C 1.427 177.891 176.870 -0.677 0.000 1.087 295 L CA 0.882 55.397 54.840 -0.542 0.000 0.767 295 L CB -0.070 41.432 42.059 -0.928 0.000 0.917 295 L HN 0.089 nan 8.230 nan 0.000 0.441 296 Y N -0.881 119.437 120.300 0.031 0.000 2.527 296 Y HA 0.504 5.054 4.550 -0.000 0.000 0.247 296 Y C 0.942 176.850 175.900 0.014 0.000 1.138 296 Y CA -0.194 57.919 58.100 0.023 0.000 1.228 296 Y CB 0.462 38.937 38.460 0.024 0.000 1.252 296 Y HN 0.062 nan 8.280 nan 0.000 0.531 297 G N 0.520 109.376 108.800 0.094 0.000 2.712 297 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 297 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 297 G C 0.616 175.553 174.900 0.063 0.000 1.181 297 G CA -0.204 44.934 45.100 0.064 0.000 0.762 297 G HN 0.420 nan 8.290 nan 0.000 0.641 298 S N -1.134 114.585 115.700 0.032 0.000 2.515 298 S HA 0.071 4.540 4.470 -0.000 0.000 0.231 298 S C 1.784 176.398 174.600 0.023 0.000 0.987 298 S CA 2.022 60.234 58.200 0.021 0.000 0.936 298 S CB -0.056 63.146 63.200 0.003 0.000 0.766 298 S HN 2.247 nan 8.310 nan 0.000 0.528 299 T N 0.143 114.714 114.554 0.028 0.000 3.266 299 T HA 0.403 4.753 4.350 -0.000 0.000 0.278 299 T C 0.358 175.075 174.700 0.029 0.000 1.010 299 T CA -0.108 62.005 62.100 0.023 0.000 0.909 299 T CB -0.193 68.685 68.868 0.016 0.000 1.122 299 T HN 0.413 nan 8.240 nan 0.000 0.536 300 S N 0.373 116.101 115.700 0.046 0.000 2.632 300 S HA 0.307 4.777 4.470 -0.000 0.000 0.267 300 S C 1.276 175.884 174.600 0.014 0.000 1.276 300 S CA -0.585 57.640 58.200 0.042 0.000 0.998 300 S CB 1.681 64.938 63.200 0.096 0.000 0.953 300 S HN 0.216 nan 8.310 nan 0.000 0.547 301 Q N 0.694 120.486 119.800 -0.014 0.000 2.124 301 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 301 Q C 1.569 177.541 176.000 -0.046 0.000 0.977 301 Q CA 2.060 57.844 55.803 -0.033 0.000 0.850 301 Q CB -0.561 28.146 28.738 -0.053 0.000 0.901 301 Q HN 0.867 nan 8.270 nan 0.000 0.429 302 E N -0.870 119.281 120.200 -0.081 0.000 2.051 302 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 302 E C 1.984 178.596 176.600 0.020 0.000 0.991 302 E CA 1.473 57.817 56.400 -0.095 0.000 0.799 302 E CB -0.344 29.189 29.700 -0.279 0.000 0.748 302 E HN 0.183 nan 8.360 nan 0.000 0.449 303 V N 1.011 120.961 119.914 0.061 0.000 2.343 303 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 303 V C 2.204 178.322 176.094 0.040 0.000 1.051 303 V CA 1.822 64.158 62.300 0.061 0.000 1.036 303 V CB -0.847 31.008 31.823 0.053 0.000 0.654 303 V HN 0.369 nan 8.190 nan 0.000 0.451 304 A N -0.631 122.203 122.820 0.024 0.000 1.933 304 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 304 A C 2.482 180.080 177.584 0.023 0.000 1.175 304 A CA 2.299 54.347 52.037 0.019 0.000 0.628 304 A CB -0.613 18.391 19.000 0.007 0.000 0.814 304 A HN 0.511 nan 8.150 nan 0.000 0.444 305 S N -0.608 115.099 115.700 0.012 0.000 2.387 305 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 305 S C 1.885 176.509 174.600 0.040 0.000 1.026 305 S CA 1.222 59.425 58.200 0.004 0.000 0.972 305 S CB -0.339 62.843 63.200 -0.030 0.000 0.814 305 S HN 0.347 nan 8.310 nan 0.000 0.477 306 V N 2.177 122.140 119.914 0.081 0.000 2.343 306 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 306 V C 2.233 178.471 176.094 0.239 0.000 1.051 306 V CA 1.650 64.055 62.300 0.175 0.000 1.036 306 V CB -0.578 31.355 31.823 0.183 0.000 0.654 306 V HN 0.432 nan 8.190 nan 0.000 0.451 307 K N -0.465 120.021 120.400 0.144 0.000 2.032 307 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 307 K C 2.335 179.012 176.600 0.128 0.000 1.048 307 K CA 1.416 57.780 56.287 0.129 0.000 0.927 307 K CB -0.260 32.276 32.500 0.059 0.000 0.712 307 K HN 0.420 nan 8.250 nan 0.000 0.441 308 Q N 0.160 120.010 119.800 0.082 0.000 2.084 308 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 308 Q C 2.250 178.287 176.000 0.061 0.000 0.978 308 Q CA 1.567 57.408 55.803 0.063 0.000 0.844 308 Q CB -0.274 28.484 28.738 0.034 0.000 0.898 308 Q HN 0.349 nan 8.270 nan 0.000 0.426 309 A N 0.233 123.070 122.820 0.027 0.000 1.877 309 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 309 A C 1.905 179.431 177.584 -0.098 0.000 1.186 309 A CA 1.200 53.194 52.037 -0.073 0.000 0.620 309 A CB -0.825 18.067 19.000 -0.180 0.000 0.822 309 A HN 0.261 nan 8.150 nan 0.000 0.443 310 F N 0.598 120.557 119.950 0.015 0.000 2.186 310 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 310 F C 2.081 177.878 175.800 -0.006 0.000 1.090 310 F CA 1.621 59.616 58.000 -0.008 0.000 1.307 310 F CB -0.353 38.628 39.000 -0.031 0.000 1.019 310 F HN 0.200 nan 8.300 nan 0.000 0.489 311 D N 0.027 120.532 120.400 0.175 0.000 2.123 311 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 311 D C 2.344 178.720 176.300 0.127 0.000 0.992 311 D CA 1.422 55.493 54.000 0.117 0.000 0.833 311 D CB -0.586 40.272 40.800 0.097 0.000 0.954 311 D HN 0.228 nan 8.370 nan 0.000 0.455 312 A N 0.457 123.362 122.820 0.141 0.000 1.972 312 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 312 A C 2.153 179.925 177.584 0.313 0.000 1.169 312 A CA 1.649 53.827 52.037 0.233 0.000 0.635 312 A CB -0.400 18.744 19.000 0.239 0.000 0.810 312 A HN 0.254 nan 8.150 nan 0.000 0.446 313 V N -4.136 115.867 119.914 0.149 0.000 3.596 313 V HA 0.554 4.674 4.120 -0.000 0.000 0.289 313 V C 1.173 177.030 176.094 -0.395 0.000 1.336 313 V CA 0.534 62.837 62.300 0.005 0.000 1.137 313 V CB -0.821 31.024 31.823 0.036 0.000 0.966 313 V HN 1.454 nan 8.190 nan 0.000 0.428 314 G N 0.088 108.733 108.800 -0.260 0.000 2.137 314 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.237 314 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.237 314 G C -0.038 174.792 174.900 -0.116 0.000 1.002 314 G CA 0.059 45.011 45.100 -0.247 0.000 0.702 314 G HN 0.853 nan 8.290 nan 0.000 0.515 315 V N 0.379 120.264 119.914 -0.047 0.000 2.350 315 V HA 0.629 4.749 4.120 -0.000 0.000 0.276 315 V C 0.476 176.529 176.094 -0.068 0.000 1.028 315 V CA -0.224 62.012 62.300 -0.106 0.000 0.860 315 V CB 1.444 33.330 31.823 0.105 0.000 0.990 315 V HN 0.336 nan 8.190 nan 0.000 0.453 316 K N 0.000 120.316 120.400 -0.140 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 316 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543