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 3f28_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 0.000 176.095 176.117 -0.037 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 1 I CB 0.000 37.769 38.000 -0.385 0.000 1.214 2 T N 3.613 118.139 114.554 -0.046 0.000 2.817 2 T HA 0.737 5.094 4.350 0.011 0.000 0.293 2 T C 0.043 174.728 174.700 -0.024 0.000 0.964 2 T CA 0.353 62.443 62.100 -0.017 0.000 1.085 2 T CB 1.198 70.059 68.868 -0.012 0.000 0.921 2 T HN 0.898 nan 8.240 nan 0.000 0.502 3 G N 1.541 110.342 108.800 0.003 0.000 2.428 3 G HA2 0.568 4.534 3.960 0.011 0.000 0.305 3 G HA3 0.568 4.534 3.960 0.011 0.000 0.305 3 G C -0.794 174.140 174.900 0.057 0.000 1.260 3 G CA -0.365 44.744 45.100 0.015 0.000 0.853 3 G HN 0.800 nan 8.290 nan 0.000 0.480 4 T N -1.505 113.114 114.554 0.108 0.000 2.856 4 T HA 0.676 5.033 4.350 0.011 0.000 0.283 4 T C 0.054 174.836 174.700 0.136 0.000 1.008 4 T CA -0.154 62.016 62.100 0.116 0.000 0.997 4 T CB 1.534 70.481 68.868 0.132 0.000 0.992 4 T HN 0.656 nan 8.240 nan 0.000 0.454 5 S N 2.545 118.302 115.700 0.096 0.000 2.531 5 S HA 0.545 5.021 4.470 0.011 0.000 0.279 5 S C 0.301 174.969 174.600 0.114 0.000 1.305 5 S CA -0.493 57.761 58.200 0.090 0.000 1.058 5 S CB 0.881 64.109 63.200 0.046 0.000 0.899 5 S HN 0.980 nan 8.310 nan 0.000 0.493 6 T N 1.624 116.264 114.554 0.143 0.000 2.654 6 T HA 0.632 4.988 4.350 0.011 0.000 0.289 6 T C -1.728 173.041 174.700 0.116 0.000 1.062 6 T CA -0.513 61.675 62.100 0.146 0.000 1.041 6 T CB 1.039 70.051 68.868 0.239 0.000 1.417 6 T HN 0.292 nan 8.240 nan 0.000 0.510 7 V N 1.687 121.655 119.914 0.090 0.000 2.482 7 V HA 0.721 4.847 4.120 0.011 0.000 0.295 7 V C 0.748 176.865 176.094 0.038 0.000 1.026 7 V CA -0.465 61.869 62.300 0.056 0.000 0.856 7 V CB 1.128 32.974 31.823 0.037 0.000 1.001 7 V HN 1.083 nan 8.190 nan 0.000 0.424 8 G N 2.341 111.167 108.800 0.043 0.000 2.531 8 G HA2 0.701 4.668 3.960 0.011 0.000 0.313 8 G HA3 0.701 4.668 3.960 0.011 0.000 0.313 8 G C -1.156 173.756 174.900 0.019 0.000 1.238 8 G CA -0.667 44.474 45.100 0.069 0.000 0.994 8 G HN 0.747 nan 8.290 nan 0.000 0.493 9 V N -0.789 119.140 119.914 0.025 0.000 2.925 9 V HA 0.955 5.082 4.120 0.011 0.000 0.311 9 V C 0.130 175.990 176.094 -0.391 0.000 1.104 9 V CA 0.551 62.795 62.300 -0.092 0.000 0.954 9 V CB 1.814 33.657 31.823 0.034 0.000 1.022 9 V HN 1.567 nan 8.190 nan 0.000 0.427 10 G N 4.799 113.281 108.800 -0.530 0.000 2.606 10 G HA2 0.609 4.575 3.960 0.011 0.000 0.300 10 G HA3 0.609 4.575 3.960 0.011 0.000 0.300 10 G C -1.768 172.881 174.900 -0.419 0.000 1.360 10 G CA -0.984 43.585 45.100 -0.886 0.000 0.783 10 G HN 0.745 nan 8.290 nan 0.000 0.484 11 R N -0.681 119.693 120.500 -0.209 0.000 2.637 11 R HA 0.603 4.950 4.340 0.011 0.000 0.291 11 R C 0.479 176.722 176.300 -0.096 0.000 0.963 11 R CA -0.396 55.691 56.100 -0.021 0.000 0.901 11 R CB 2.088 32.489 30.300 0.169 0.000 1.160 11 R HN 0.720 nan 8.270 nan 0.000 0.457 12 G N 0.247 108.971 108.800 -0.128 0.000 2.563 12 G HA2 0.177 4.143 3.960 0.011 0.000 0.283 12 G HA3 0.177 4.143 3.960 0.011 0.000 0.283 12 G C 1.008 175.874 174.900 -0.056 0.000 1.309 12 G CA -0.629 44.384 45.100 -0.145 0.000 1.022 12 G HN 0.336 nan 8.290 nan 0.000 0.501 13 V N -0.067 119.822 119.914 -0.043 0.000 2.392 13 V HA -0.127 4.000 4.120 0.011 0.000 0.249 13 V C 2.370 178.481 176.094 0.028 0.000 1.059 13 V CA 1.394 63.698 62.300 0.005 0.000 1.051 13 V CB -0.534 31.299 31.823 0.017 0.000 0.658 13 V HN 0.454 nan 8.190 nan 0.000 0.455 14 L N -0.012 121.226 121.223 0.025 0.000 2.611 14 L HA 0.355 4.701 4.340 0.011 0.000 0.229 14 L C 1.646 178.530 176.870 0.022 0.000 1.137 14 L CA 0.749 55.607 54.840 0.030 0.000 0.901 14 L CB -0.362 41.718 42.059 0.035 0.000 1.098 14 L HN 0.535 nan 8.230 nan 0.000 0.456 15 G N 0.710 109.522 108.800 0.020 0.000 2.157 15 G HA2 -0.249 3.717 3.960 0.011 0.000 0.248 15 G HA3 -0.249 3.717 3.960 0.011 0.000 0.248 15 G C -0.073 174.838 174.900 0.018 0.000 0.979 15 G CA 0.234 45.351 45.100 0.029 0.000 0.650 15 G HN 0.537 nan 8.290 nan 0.000 0.529 16 D N 0.299 120.694 120.400 -0.010 0.000 2.350 16 D HA 0.404 5.050 4.640 0.011 0.000 0.249 16 D C 0.332 176.601 176.300 -0.051 0.000 1.119 16 D CA -0.289 53.692 54.000 -0.032 0.000 0.886 16 D CB 1.018 41.784 40.800 -0.056 0.000 1.195 16 D HN 0.482 nan 8.370 nan 0.000 0.437 17 Q N 1.209 120.997 119.800 -0.020 0.000 2.261 17 Q HA 0.275 4.622 4.340 0.011 0.000 0.252 17 Q C -0.588 175.345 176.000 -0.111 0.000 0.915 17 Q CA -0.591 55.213 55.803 0.001 0.000 0.915 17 Q CB 0.724 29.525 28.738 0.104 0.000 1.204 17 Q HN 0.610 nan 8.270 nan 0.000 0.421 18 K N 2.078 122.365 120.400 -0.188 0.000 2.533 18 K HA 0.468 4.794 4.320 0.011 0.000 0.272 18 K C -1.135 175.358 176.600 -0.178 0.000 0.985 18 K CA -1.068 55.052 56.287 -0.277 0.000 0.876 18 K CB 1.024 33.105 32.500 -0.697 0.000 1.452 18 K HN 0.389 nan 8.250 nan 0.000 0.439 19 N N 1.500 120.158 118.700 -0.070 0.000 2.498 19 N HA 0.453 5.199 4.740 0.011 0.000 0.287 19 N C -0.377 175.158 175.510 0.042 0.000 1.097 19 N CA -0.424 52.622 53.050 -0.007 0.000 0.973 19 N CB 0.912 39.421 38.487 0.037 0.000 1.153 19 N HN 0.583 nan 8.380 nan 0.000 0.472 20 I N -1.566 118.995 120.570 -0.016 0.000 2.647 20 I HA 0.469 4.645 4.170 0.011 0.000 0.295 20 I C -0.609 175.514 176.117 0.010 0.000 1.078 20 I CA -1.094 60.210 61.300 0.007 0.000 1.048 20 I CB 1.910 39.833 38.000 -0.128 0.000 1.239 20 I HN 0.144 nan 8.210 nan 0.000 0.421 21 N N 3.265 121.991 118.700 0.044 0.000 2.470 21 N HA 0.403 5.149 4.740 0.011 0.000 0.268 21 N C -0.250 175.322 175.510 0.103 0.000 1.136 21 N CA 0.099 53.178 53.050 0.048 0.000 0.961 21 N CB 1.079 39.557 38.487 -0.015 0.000 1.067 21 N HN 0.815 nan 8.380 nan 0.000 0.468 22 T N -1.460 113.154 114.554 0.100 0.000 2.888 22 T HA 0.612 4.968 4.350 0.011 0.000 0.288 22 T C -0.408 174.408 174.700 0.193 0.000 1.063 22 T CA -0.840 61.347 62.100 0.146 0.000 1.010 22 T CB 1.725 70.742 68.868 0.247 0.000 1.214 22 T HN 0.171 nan 8.240 nan 0.000 0.533 23 T N 1.399 116.106 114.554 0.254 0.000 2.881 23 T HA 0.488 4.844 4.350 0.011 0.000 0.290 23 T C -1.922 172.967 174.700 0.314 0.000 1.000 23 T CA -0.494 61.744 62.100 0.231 0.000 0.978 23 T CB 0.953 69.900 68.868 0.133 0.000 0.997 23 T HN 0.649 nan 8.240 nan 0.000 0.443 24 Y N 2.249 122.609 120.300 0.100 0.000 2.331 24 Y HA 0.627 5.183 4.550 0.010 0.000 0.338 24 Y C -0.124 175.764 175.900 -0.020 0.000 0.992 24 Y CA -0.625 57.423 58.100 -0.087 0.000 1.121 24 Y CB 1.347 39.646 38.460 -0.268 0.000 1.184 24 Y HN 0.574 nan 8.280 nan 0.000 0.469 25 S N 4.857 120.126 115.700 -0.718 0.000 2.397 25 S HA 0.361 4.837 4.470 0.011 0.000 0.190 25 S C 0.052 174.321 174.600 -0.551 0.000 1.100 25 S CA 0.308 58.148 58.200 -0.602 0.000 1.150 25 S CB -0.226 62.872 63.200 -0.170 0.000 1.302 25 S HN 1.052 nan 8.310 nan 0.000 0.417 26 T N 2.045 116.010 114.554 -0.983 0.000 12.892 26 T HA -0.264 4.092 4.350 0.011 0.000 0.418 26 T C 0.030 174.400 174.700 -0.549 0.000 1.450 26 T CA 2.109 63.880 62.100 -0.548 0.000 2.382 26 T CB -1.510 67.219 68.868 -0.233 0.000 2.816 26 T HN 0.661 nan 8.240 nan 0.000 0.702 27 Y N -0.241 119.865 120.300 -0.323 0.000 2.519 27 Y HA 0.610 5.166 4.550 0.010 0.000 0.324 27 Y C -0.030 175.674 175.900 -0.326 0.000 1.214 27 Y CA -1.091 56.834 58.100 -0.292 0.000 1.260 27 Y CB 0.751 38.920 38.460 -0.486 0.000 1.311 27 Y HN 0.228 nan 8.280 nan 0.000 0.505 28 Y N 0.730 121.122 120.300 0.154 0.000 2.341 28 Y HA 0.340 4.896 4.550 0.011 0.000 0.340 28 Y C -0.991 174.974 175.900 0.108 0.000 0.997 28 Y CA -0.758 57.480 58.100 0.231 0.000 1.149 28 Y CB 0.244 38.873 38.460 0.281 0.000 1.171 28 Y HN 0.375 nan 8.280 nan 0.000 0.494 29 Y N 2.236 122.731 120.300 0.324 0.000 2.420 29 Y HA 0.381 4.937 4.550 0.010 0.000 0.334 29 Y C 0.048 176.009 175.900 0.103 0.000 1.094 29 Y CA -1.181 57.050 58.100 0.220 0.000 1.126 29 Y CB 1.144 39.669 38.460 0.109 0.000 1.217 29 Y HN 0.410 nan 8.280 nan 0.000 0.462 30 L N 3.497 124.798 121.223 0.130 0.000 2.400 30 L HA 0.127 4.473 4.340 0.011 0.000 0.262 30 L C -0.208 176.528 176.870 -0.223 0.000 1.309 30 L CA 0.413 55.026 54.840 -0.378 0.000 1.186 30 L CB -0.467 41.192 42.059 -0.668 0.000 1.375 30 L HN 0.556 nan 8.230 nan 0.000 0.433 31 Q N 1.862 121.617 119.800 -0.075 0.000 2.337 31 Q HA 0.162 4.508 4.340 0.011 0.000 0.264 31 Q C -1.205 174.722 176.000 -0.121 0.000 1.007 31 Q CA -0.715 54.973 55.803 -0.192 0.000 0.727 31 Q CB 1.830 30.453 28.738 -0.193 0.000 1.256 31 Q HN 0.287 nan 8.270 nan 0.000 0.467 32 D N 3.093 123.402 120.400 -0.152 0.000 2.380 32 D HA 0.134 4.780 4.640 0.011 0.000 0.230 32 D C -0.019 176.132 176.300 -0.249 0.000 1.154 32 D CA -0.160 53.743 54.000 -0.161 0.000 0.859 32 D CB 0.811 41.449 40.800 -0.270 0.000 1.045 32 D HN 0.528 nan 8.370 nan 0.000 0.495 33 N N 2.016 120.619 118.700 -0.163 0.000 2.398 33 N HA -0.066 4.681 4.740 0.011 0.000 0.188 33 N C 1.211 176.646 175.510 -0.124 0.000 1.122 33 N CA 0.328 53.294 53.050 -0.140 0.000 0.866 33 N CB 0.412 38.856 38.487 -0.070 0.000 0.970 33 N HN 0.528 nan 8.380 nan 0.000 0.462 34 T N -2.330 112.138 114.554 -0.143 0.000 3.107 34 T HA 0.202 4.559 4.350 0.011 0.000 0.249 34 T C 0.728 175.320 174.700 -0.180 0.000 1.096 34 T CA -0.045 61.983 62.100 -0.120 0.000 1.012 34 T CB 0.254 69.067 68.868 -0.091 0.000 0.977 34 T HN -0.029 nan 8.240 nan 0.000 0.527 35 R N 0.989 121.300 120.500 -0.314 0.000 2.371 35 R HA 0.558 4.904 4.340 0.011 0.000 0.312 35 R C 1.106 177.081 176.300 -0.541 0.000 0.980 35 R CA -0.119 55.605 56.100 -0.626 0.000 0.867 35 R CB 1.304 31.005 30.300 -0.999 0.000 1.163 35 R HN 0.351 nan 8.270 nan 0.000 0.492 36 G N 2.647 111.285 108.800 -0.270 0.000 2.596 36 G HA2 -0.348 3.618 3.960 0.011 0.000 0.295 36 G HA3 -0.348 3.618 3.960 0.011 0.000 0.295 36 G C 0.065 174.935 174.900 -0.050 0.000 1.240 36 G CA 0.400 45.463 45.100 -0.061 0.000 0.985 36 G HN 0.658 nan 8.290 nan 0.000 0.555 37 D N 2.978 123.378 120.400 0.001 0.000 2.370 37 D HA 0.450 5.096 4.640 0.011 0.000 0.230 37 D C 1.116 177.510 176.300 0.156 0.000 1.143 37 D CA 1.503 55.541 54.000 0.064 0.000 0.834 37 D CB -0.141 40.704 40.800 0.075 0.000 0.944 37 D HN 1.609 nan 8.370 nan 0.000 0.504 38 G N 0.714 109.520 108.800 0.011 0.000 2.576 38 G HA2 -0.088 3.879 3.960 0.011 0.000 0.686 38 G HA3 -0.088 3.879 3.960 0.011 0.000 0.686 38 G C -1.001 173.845 174.900 -0.091 0.000 1.242 38 G CA -0.996 44.021 45.100 -0.138 0.000 0.819 38 G HN 0.119 nan 8.290 nan 0.000 0.655 39 I N 0.681 121.048 120.570 -0.339 0.000 2.406 39 I HA 0.598 4.775 4.170 0.011 0.000 0.290 39 I C -0.718 175.296 176.117 -0.171 0.000 0.999 39 I CA -0.670 60.559 61.300 -0.119 0.000 1.124 39 I CB 1.598 39.452 38.000 -0.243 0.000 1.289 39 I HN 0.319 nan 8.210 nan 0.000 0.441 40 F N 3.095 123.161 119.950 0.193 0.000 2.518 40 F HA 0.476 5.009 4.527 0.011 0.000 0.323 40 F C 0.189 176.106 175.800 0.196 0.000 1.129 40 F CA -0.622 57.475 58.000 0.161 0.000 0.920 40 F CB 2.259 41.342 39.000 0.138 0.000 1.160 40 F HN 0.212 nan 8.300 nan 0.000 0.440 41 T N 2.806 117.479 114.554 0.199 0.000 2.807 41 T HA 0.567 4.923 4.350 0.011 0.000 0.279 41 T C -1.288 173.488 174.700 0.126 0.000 0.993 41 T CA -0.641 61.592 62.100 0.222 0.000 0.970 41 T CB 0.781 69.713 68.868 0.106 0.000 0.950 41 T HN 0.249 nan 8.240 nan 0.000 0.441 42 Y N 0.855 121.335 120.300 0.300 0.000 2.509 42 Y HA 0.497 5.053 4.550 0.010 0.000 0.341 42 Y C 0.140 176.276 175.900 0.394 0.000 1.038 42 Y CA -1.342 56.947 58.100 0.315 0.000 1.089 42 Y CB 1.274 39.851 38.460 0.195 0.000 1.241 42 Y HN 0.470 nan 8.280 nan 0.000 0.468 43 D N 0.984 121.675 120.400 0.485 0.000 2.317 43 D HA 0.424 5.070 4.640 0.011 0.000 0.234 43 D C 0.191 176.629 176.300 0.230 0.000 1.112 43 D CA -0.136 54.069 54.000 0.343 0.000 0.840 43 D CB 1.671 42.425 40.800 -0.076 0.000 1.078 43 D HN 0.684 nan 8.370 nan 0.000 0.486 44 A N 3.981 126.946 122.820 0.242 0.000 2.251 44 A HA 0.055 4.381 4.320 0.011 0.000 0.209 44 A C 0.887 178.529 177.584 0.097 0.000 1.187 44 A CA 0.089 52.229 52.037 0.173 0.000 0.823 44 A CB -0.355 18.783 19.000 0.230 0.000 0.846 44 A HN 0.752 nan 8.150 nan 0.000 0.486 45 K N -2.190 118.240 120.400 0.050 0.000 3.071 45 K HA -0.288 4.038 4.320 0.011 0.000 0.265 45 K C -0.458 176.097 176.600 -0.076 0.000 1.060 45 K CA 0.715 56.934 56.287 -0.115 0.000 0.767 45 K CB -2.195 30.263 32.500 -0.069 0.000 1.241 45 K HN 0.593 nan 8.250 nan 0.000 0.486 46 Y N -3.359 117.019 120.300 0.131 0.000 4.907 46 Y HA -0.345 4.211 4.550 0.011 0.000 0.246 46 Y C 0.748 176.620 175.900 -0.046 0.000 0.968 46 Y CA 1.368 59.503 58.100 0.059 0.000 1.961 46 Y CB -1.890 36.604 38.460 0.056 0.000 1.487 46 Y HN 0.344 nan 8.280 nan 0.000 0.575 47 R N -0.326 120.204 120.500 0.049 0.000 2.719 47 R HA 0.644 4.991 4.340 0.011 0.000 0.233 47 R C 1.315 177.483 176.300 -0.221 0.000 1.257 47 R CA 0.208 56.273 56.100 -0.058 0.000 1.109 47 R CB 0.535 30.829 30.300 -0.010 0.000 1.447 47 R HN 0.198 nan 8.270 nan 0.000 0.537 48 T N -3.049 111.374 114.554 -0.217 0.000 3.085 48 T HA 0.109 4.465 4.350 0.011 0.000 0.264 48 T C 0.352 175.082 174.700 0.050 0.000 1.019 48 T CA -0.312 61.627 62.100 -0.268 0.000 0.910 48 T CB 0.217 68.927 68.868 -0.263 0.000 1.059 48 T HN 0.308 nan 8.240 nan 0.000 0.542 49 T N 3.191 117.762 114.554 0.028 0.000 2.832 49 T HA 0.592 4.949 4.350 0.011 0.000 0.296 49 T C -0.327 174.408 174.700 0.058 0.000 0.968 49 T CA -0.274 61.851 62.100 0.042 0.000 1.107 49 T CB 0.663 69.540 68.868 0.014 0.000 0.916 49 T HN 0.287 nan 8.240 nan 0.000 0.517 50 L N 4.983 126.220 121.223 0.023 0.000 2.341 50 L HA 0.444 4.791 4.340 0.011 0.000 0.267 50 L C -1.043 175.755 176.870 -0.122 0.000 1.009 50 L CA -2.071 52.747 54.840 -0.038 0.000 0.819 50 L CB 2.204 44.223 42.059 -0.066 0.000 1.323 50 L HN 0.451 nan 8.230 nan 0.000 0.425 51 P HA 0.111 nan 4.420 nan 0.000 0.236 51 P C 0.600 177.826 177.300 -0.124 0.000 1.177 51 P CA 0.836 63.732 63.100 -0.341 0.000 0.773 51 P CB 0.856 31.990 31.700 -0.944 0.000 0.878 52 G N 0.012 108.800 108.800 -0.020 0.000 2.466 52 G HA2 -0.152 3.814 3.960 0.011 0.000 0.218 52 G HA3 -0.152 3.814 3.960 0.011 0.000 0.218 52 G C -0.813 174.219 174.900 0.220 0.000 1.237 52 G CA -0.289 44.873 45.100 0.103 0.000 0.954 52 G HN 0.271 nan 8.290 nan 0.000 0.580 53 S N -0.087 115.762 115.700 0.248 0.000 2.489 53 S HA 0.585 5.062 4.470 0.011 0.000 0.291 53 S C 0.211 174.979 174.600 0.281 0.000 1.151 53 S CA -0.388 57.952 58.200 0.233 0.000 1.082 53 S CB 1.585 64.821 63.200 0.059 0.000 1.019 53 S HN 1.121 nan 8.310 nan 0.000 0.492 54 L N 4.547 125.874 121.223 0.173 0.000 2.540 54 L HA 0.095 4.441 4.340 0.011 0.000 0.276 54 L C -0.046 176.924 176.870 0.167 0.000 1.212 54 L CA 0.192 54.960 54.840 -0.119 0.000 0.893 54 L CB 0.105 42.094 42.059 -0.117 0.000 1.138 54 L HN 0.729 nan 8.230 nan 0.000 0.491 55 W N 6.911 128.201 121.300 -0.017 0.000 2.381 55 W HA 0.424 5.091 4.660 0.012 0.000 0.321 55 W C -0.589 175.943 176.519 0.022 0.000 1.407 55 W CA -0.290 57.077 57.345 0.037 0.000 1.274 55 W CB 0.617 30.080 29.460 0.005 0.000 1.310 55 W HN 0.737 nan 8.180 nan 0.000 0.551 56 A N 5.765 128.485 122.820 -0.168 0.000 2.342 56 A HA 0.440 4.767 4.320 0.011 0.000 0.323 56 A C -1.129 176.353 177.584 -0.170 0.000 1.125 56 A CA -0.563 51.234 52.037 -0.400 0.000 0.785 56 A CB 1.553 20.029 19.000 -0.872 0.000 1.221 56 A HN 0.607 nan 8.150 nan 0.000 0.463 57 D N 1.664 122.096 120.400 0.054 0.000 2.879 57 D HA 0.508 5.154 4.640 0.011 0.000 0.236 57 D C 0.687 177.139 176.300 0.253 0.000 1.171 57 D CA 0.117 54.170 54.000 0.087 0.000 0.868 57 D CB 2.400 43.113 40.800 -0.145 0.000 1.598 57 D HN 0.435 nan 8.370 nan 0.000 0.497 58 A N 2.872 125.823 122.820 0.220 0.000 2.014 58 A HA -0.091 4.235 4.320 0.011 0.000 0.218 58 A C 1.048 178.775 177.584 0.240 0.000 1.163 58 A CA 1.610 53.796 52.037 0.248 0.000 0.652 58 A CB -0.006 19.084 19.000 0.150 0.000 0.808 58 A HN 0.635 nan 8.150 nan 0.000 0.449 59 D N -4.149 116.279 120.400 0.046 0.000 2.527 59 D HA 0.073 4.720 4.640 0.011 0.000 0.224 59 D C 0.331 176.366 176.300 -0.442 0.000 1.217 59 D CA 0.131 54.078 54.000 -0.087 0.000 0.819 59 D CB -0.690 40.069 40.800 -0.068 0.000 1.061 59 D HN 0.095 nan 8.370 nan 0.000 0.515 60 N N 0.229 118.565 118.700 -0.607 0.000 2.800 60 N HA -0.195 4.551 4.740 0.011 0.000 0.250 60 N C -1.125 174.139 175.510 -0.409 0.000 1.078 60 N CA 0.810 53.474 53.050 -0.645 0.000 0.804 60 N CB -1.076 36.744 38.487 -1.111 0.000 1.135 60 N HN 0.560 nan 8.380 nan 0.000 0.565 61 Q N -0.548 118.936 119.800 -0.527 0.000 2.322 61 Q HA 0.427 4.773 4.340 0.011 0.000 0.265 61 Q C -0.636 175.024 176.000 -0.566 0.000 0.985 61 Q CA -0.405 55.205 55.803 -0.321 0.000 0.849 61 Q CB 0.769 29.514 28.738 0.011 0.000 1.274 61 Q HN 0.227 nan 8.270 nan 0.000 0.449 62 F N 2.016 121.663 119.950 -0.506 0.000 2.530 62 F HA 0.312 4.845 4.527 0.011 0.000 0.318 62 F C -0.134 175.413 175.800 -0.421 0.000 1.356 62 F CA -0.287 57.502 58.000 -0.352 0.000 1.135 62 F CB 0.321 39.106 39.000 -0.358 0.000 1.315 62 F HN 0.548 nan 8.300 nan 0.000 0.549 63 F N 0.414 120.422 119.950 0.098 0.000 2.682 63 F HA 0.434 4.968 4.527 0.010 0.000 0.308 63 F C 1.424 177.275 175.800 0.085 0.000 1.093 63 F CA -0.570 57.473 58.000 0.072 0.000 1.244 63 F CB -0.242 38.778 39.000 0.034 0.000 1.052 63 F HN 0.145 nan 8.300 nan 0.000 0.573 64 A N -0.144 122.823 122.820 0.245 0.000 2.445 64 A HA 0.292 4.618 4.320 0.011 0.000 0.242 64 A C 1.568 179.293 177.584 0.236 0.000 1.075 64 A CA 0.222 52.398 52.037 0.230 0.000 0.777 64 A CB 0.244 19.390 19.000 0.244 0.000 1.013 64 A HN 0.235 nan 8.150 nan 0.000 0.493 65 S N 0.037 115.870 115.700 0.222 0.000 2.383 65 S HA -0.205 4.271 4.470 0.011 0.000 0.229 65 S C 1.638 176.415 174.600 0.295 0.000 1.030 65 S CA 2.052 60.383 58.200 0.219 0.000 1.002 65 S CB -0.568 62.750 63.200 0.196 0.000 0.829 65 S HN 0.773 nan 8.310 nan 0.000 0.467 66 Y N 2.370 122.810 120.300 0.234 0.000 2.333 66 Y HA -0.138 4.419 4.550 0.011 0.000 0.290 66 Y C 1.591 177.795 175.900 0.506 0.000 1.144 66 Y CA 1.198 59.504 58.100 0.342 0.000 1.228 66 Y CB -0.197 38.391 38.460 0.214 0.000 0.985 66 Y HN 0.183 nan 8.280 nan 0.000 0.542 67 D N -0.265 120.382 120.400 0.411 0.000 2.224 67 D HA -0.087 4.560 4.640 0.011 0.000 0.205 67 D C 2.286 178.530 176.300 -0.093 0.000 0.965 67 D CA 1.070 55.205 54.000 0.224 0.000 0.852 67 D CB -0.464 40.490 40.800 0.257 0.000 0.947 67 D HN 0.442 nan 8.370 nan 0.000 0.494 68 A N 1.798 124.610 122.820 -0.012 0.000 1.892 68 A HA -0.152 4.174 4.320 0.011 0.000 0.218 68 A C -0.205 177.260 177.584 -0.198 0.000 1.188 68 A CA 1.487 53.471 52.037 -0.087 0.000 0.631 68 A CB -1.538 17.461 19.000 -0.001 0.000 0.822 68 A HN 0.204 nan 8.150 nan 0.000 0.447 69 P HA -0.051 nan 4.420 nan 0.000 0.218 69 P C 1.599 178.647 177.300 -0.420 0.000 1.149 69 P CA 1.698 64.611 63.100 -0.312 0.000 0.817 69 P CB -0.084 31.385 31.700 -0.385 0.000 0.785 70 A N -0.524 121.939 122.820 -0.595 0.000 1.897 70 A HA -0.116 4.211 4.320 0.011 0.000 0.215 70 A C 2.320 179.543 177.584 -0.602 0.000 1.181 70 A CA 1.497 53.074 52.037 -0.766 0.000 0.620 70 A CB -1.653 16.326 19.000 -1.701 0.000 0.821 70 A HN 0.002 nan 8.150 nan 0.000 0.443 71 V N 0.700 120.272 119.914 -0.571 0.000 2.287 71 V HA -0.275 3.851 4.120 0.011 0.000 0.248 71 V C 2.201 178.076 176.094 -0.366 0.000 1.053 71 V CA 2.489 64.504 62.300 -0.474 0.000 1.027 71 V CB -0.728 30.850 31.823 -0.408 0.000 0.646 71 V HN 0.498 nan 8.190 nan 0.000 0.447 72 D N -0.168 120.009 120.400 -0.372 0.000 2.137 72 D HA -0.022 4.625 4.640 0.011 0.000 0.202 72 D C 2.231 178.344 176.300 -0.312 0.000 0.970 72 D CA 1.449 55.185 54.000 -0.440 0.000 0.837 72 D CB -0.298 40.328 40.800 -0.290 0.000 0.981 72 D HN 0.404 nan 8.370 nan 0.000 0.475 73 A N 0.221 122.879 122.820 -0.270 0.000 1.908 73 A HA -0.244 4.083 4.320 0.011 0.000 0.218 73 A C 2.039 179.605 177.584 -0.030 0.000 1.181 73 A CA 1.848 53.762 52.037 -0.205 0.000 0.627 73 A CB -0.813 18.047 19.000 -0.233 0.000 0.818 73 A HN 0.271 nan 8.150 nan 0.000 0.445 74 H N -2.424 116.533 119.070 -0.189 0.000 2.326 74 H HA -0.142 4.421 4.556 0.011 0.000 0.301 74 H C 1.853 177.111 175.328 -0.118 0.000 1.081 74 H CA 2.161 58.119 56.048 -0.149 0.000 1.334 74 H CB -0.428 29.182 29.762 -0.254 0.000 1.385 74 H HN 0.562 nan 8.280 nan 0.000 0.504 75 Y N -0.392 119.761 120.300 -0.246 0.000 2.145 75 Y HA -0.291 4.265 4.550 0.011 0.000 0.286 75 Y C 1.695 177.489 175.900 -0.176 0.000 1.145 75 Y CA 1.763 59.683 58.100 -0.300 0.000 1.148 75 Y CB -0.442 37.750 38.460 -0.447 0.000 0.981 75 Y HN 0.232 nan 8.280 nan 0.000 0.507 76 Y N -0.447 119.896 120.300 0.071 0.000 2.373 76 Y HA -0.020 4.536 4.550 0.010 0.000 0.293 76 Y C 2.526 178.429 175.900 0.005 0.000 1.129 76 Y CA 0.389 58.509 58.100 0.032 0.000 1.226 76 Y CB -1.324 37.172 38.460 0.059 0.000 1.000 76 Y HN 0.246 nan 8.280 nan 0.000 0.549 77 A N 0.175 123.071 122.820 0.127 0.000 1.933 77 A HA -0.104 4.222 4.320 0.011 0.000 0.218 77 A C 2.653 180.274 177.584 0.062 0.000 1.175 77 A CA 1.755 53.863 52.037 0.120 0.000 0.628 77 A CB -1.354 17.708 19.000 0.104 0.000 0.814 77 A HN 0.442 nan 8.150 nan 0.000 0.444 78 G N -0.503 108.236 108.800 -0.101 0.000 2.421 78 G HA2 -0.111 3.855 3.960 0.011 0.000 0.216 78 G HA3 -0.111 3.855 3.960 0.011 0.000 0.216 78 G C 1.493 176.389 174.900 -0.007 0.000 1.171 78 G CA 1.240 46.262 45.100 -0.131 0.000 0.775 78 G HN 0.328 nan 8.290 nan 0.000 0.543 79 V N 1.112 120.996 119.914 -0.050 0.000 2.407 79 V HA -0.184 3.943 4.120 0.011 0.000 0.248 79 V C 3.129 179.343 176.094 0.199 0.000 1.055 79 V CA 2.305 64.659 62.300 0.089 0.000 1.049 79 V CB -0.962 30.942 31.823 0.135 0.000 0.662 79 V HN 0.385 nan 8.190 nan 0.000 0.455 80 T N -0.853 113.820 114.554 0.198 0.000 2.777 80 T HA -0.218 4.138 4.350 0.011 0.000 0.266 80 T C 1.742 176.630 174.700 0.312 0.000 1.040 80 T CA 1.905 64.150 62.100 0.241 0.000 1.141 80 T CB -0.395 68.629 68.868 0.260 0.000 0.868 80 T HN 0.591 nan 8.240 nan 0.000 0.444 81 Y N 2.450 122.841 120.300 0.152 0.000 2.128 81 Y HA -0.224 4.333 4.550 0.012 0.000 0.284 81 Y C 1.949 177.898 175.900 0.081 0.000 1.154 81 Y CA 1.646 59.816 58.100 0.116 0.000 1.149 81 Y CB -0.403 38.079 38.460 0.038 0.000 0.976 81 Y HN 0.120 nan 8.280 nan 0.000 0.505 82 D N -0.997 119.526 120.400 0.206 0.000 2.117 82 D HA -0.211 4.436 4.640 0.011 0.000 0.198 82 D C 1.901 178.121 176.300 -0.133 0.000 0.982 82 D CA 1.564 55.631 54.000 0.112 0.000 0.828 82 D CB -0.829 40.115 40.800 0.240 0.000 0.967 82 D HN 0.529 nan 8.370 nan 0.000 0.464 83 Y N 0.440 120.534 120.300 -0.344 0.000 2.097 83 Y HA -0.333 4.224 4.550 0.010 0.000 0.282 83 Y C 2.082 177.633 175.900 -0.581 0.000 1.152 83 Y CA 1.663 59.259 58.100 -0.839 0.000 1.136 83 Y CB -0.704 37.304 38.460 -0.752 0.000 0.975 83 Y HN -0.044 nan 8.280 nan 0.000 0.498 84 Y N 0.682 120.751 120.300 -0.384 0.000 2.224 84 Y HA -0.203 4.354 4.550 0.012 0.000 0.289 84 Y C 2.674 178.269 175.900 -0.510 0.000 1.146 84 Y CA 2.092 59.919 58.100 -0.454 0.000 1.182 84 Y CB -0.491 37.817 38.460 -0.253 0.000 0.983 84 Y HN 0.179 nan 8.280 nan 0.000 0.524 85 K N 0.029 120.206 120.400 -0.371 0.000 2.025 85 K HA -0.153 4.174 4.320 0.011 0.000 0.207 85 K C 1.667 178.084 176.600 -0.305 0.000 1.049 85 K CA 1.702 57.775 56.287 -0.358 0.000 0.933 85 K CB -0.067 32.180 32.500 -0.421 0.000 0.714 85 K HN 0.161 nan 8.250 nan 0.000 0.438 86 N N 0.101 118.611 118.700 -0.316 0.000 2.270 86 N HA -0.085 4.662 4.740 0.011 0.000 0.181 86 N C 1.631 176.917 175.510 -0.374 0.000 1.016 86 N CA 1.019 53.920 53.050 -0.248 0.000 0.870 86 N CB 0.113 38.537 38.487 -0.105 0.000 0.979 86 N HN 0.045 nan 8.380 nan 0.000 0.431 87 V N -0.013 119.494 119.914 -0.679 0.000 2.825 87 V HA 0.004 4.131 4.120 0.011 0.000 0.246 87 V C 0.962 176.453 176.094 -1.006 0.000 1.068 87 V CA 0.996 62.761 62.300 -0.892 0.000 1.088 87 V CB -0.167 30.828 31.823 -1.380 0.000 0.733 87 V HN 0.357 nan 8.190 nan 0.000 0.468 88 H N -1.020 117.684 119.070 -0.609 0.000 3.058 88 H HA 0.262 4.825 4.556 0.012 0.000 0.266 88 H C 0.816 175.898 175.328 -0.411 0.000 1.135 88 H CA 0.124 55.794 56.048 -0.630 0.000 1.174 88 H CB 0.233 29.278 29.762 -1.195 0.000 1.581 88 H HN 0.403 nan 8.280 nan 0.000 0.553 89 N N 1.628 120.184 118.700 -0.240 0.000 2.735 89 N HA -0.218 4.528 4.740 0.011 0.000 0.248 89 N C -0.242 175.195 175.510 -0.121 0.000 1.083 89 N CA 0.342 53.300 53.050 -0.154 0.000 0.703 89 N CB -0.824 37.605 38.487 -0.096 0.000 1.005 89 N HN 0.411 nan 8.380 nan 0.000 0.550 90 R N 0.605 121.015 120.500 -0.150 0.000 2.387 90 R HA 0.455 4.802 4.340 0.011 0.000 0.314 90 R C -0.471 175.705 176.300 -0.208 0.000 0.958 90 R CA -0.711 55.323 56.100 -0.111 0.000 0.846 90 R CB 0.632 30.907 30.300 -0.041 0.000 1.147 90 R HN 0.221 nan 8.270 nan 0.000 0.447 91 L N 4.348 125.457 121.223 -0.189 0.000 2.270 91 L HA 0.273 4.619 4.340 0.011 0.000 0.286 91 L C 0.498 177.249 176.870 -0.200 0.000 1.059 91 L CA -0.179 54.529 54.840 -0.221 0.000 0.839 91 L CB 0.945 42.949 42.059 -0.091 0.000 1.221 91 L HN 0.963 nan 8.230 nan 0.000 0.431 92 S N 1.884 117.436 115.700 -0.247 0.000 3.585 92 S HA -0.296 4.180 4.470 0.011 0.000 0.638 92 S C 0.846 175.271 174.600 -0.292 0.000 2.340 92 S CA 1.193 59.310 58.200 -0.138 0.000 2.517 92 S CB -0.424 62.708 63.200 -0.115 0.000 0.329 92 S HN 0.733 nan 8.310 nan 0.000 1.795 93 Y N 0.823 120.971 120.300 -0.254 0.000 2.457 93 Y HA 0.227 4.784 4.550 0.010 0.000 0.292 93 Y C 1.817 177.448 175.900 -0.448 0.000 1.125 93 Y CA 1.128 58.995 58.100 -0.389 0.000 1.254 93 Y CB -0.503 37.724 38.460 -0.388 0.000 1.012 93 Y HN 0.598 nan 8.280 nan 0.000 0.555 94 D N -0.550 119.424 120.400 -0.710 0.000 2.349 94 D HA 0.148 4.794 4.640 0.011 0.000 0.214 94 D C 1.819 177.939 176.300 -0.300 0.000 1.063 94 D CA 0.467 54.067 54.000 -0.667 0.000 0.847 94 D CB -0.078 40.148 40.800 -0.957 0.000 0.933 94 D HN 0.487 nan 8.370 nan 0.000 0.513 95 G N 1.124 109.764 108.800 -0.265 0.000 2.189 95 G HA2 -0.358 3.608 3.960 0.011 0.000 0.267 95 G HA3 -0.358 3.608 3.960 0.011 0.000 0.267 95 G C 0.584 175.404 174.900 -0.133 0.000 0.975 95 G CA 0.421 45.427 45.100 -0.156 0.000 0.644 95 G HN 0.521 nan 8.290 nan 0.000 0.537 96 N N 0.570 119.167 118.700 -0.172 0.000 2.433 96 N HA 0.211 4.957 4.740 0.011 0.000 0.270 96 N C 0.828 176.267 175.510 -0.117 0.000 1.354 96 N CA 0.072 53.051 53.050 -0.117 0.000 0.889 96 N CB -0.189 38.240 38.487 -0.096 0.000 1.285 96 N HN 0.185 nan 8.380 nan 0.000 0.503 97 N N -0.124 118.506 118.700 -0.116 0.000 2.725 97 N HA -0.190 4.557 4.740 0.011 0.000 0.249 97 N C -0.580 174.865 175.510 -0.109 0.000 1.103 97 N CA 0.896 53.921 53.050 -0.041 0.000 0.707 97 N CB -1.531 36.969 38.487 0.023 0.000 1.043 97 N HN 0.517 nan 8.380 nan 0.000 0.553 98 A N -0.050 122.592 122.820 -0.298 0.000 2.561 98 A HA 0.461 4.788 4.320 0.011 0.000 0.234 98 A C 1.093 178.594 177.584 -0.138 0.000 1.055 98 A CA 0.504 52.348 52.037 -0.322 0.000 0.756 98 A CB 0.223 18.761 19.000 -0.769 0.000 0.986 98 A HN 0.658 nan 8.150 nan 0.000 0.505 99 A N 2.335 125.187 122.820 0.052 0.000 2.546 99 A HA 0.412 4.738 4.320 0.011 0.000 0.243 99 A C 0.131 177.932 177.584 0.362 0.000 1.063 99 A CA 0.206 52.389 52.037 0.244 0.000 0.757 99 A CB -0.384 18.754 19.000 0.230 0.000 0.991 99 A HN 0.719 nan 8.150 nan 0.000 0.503 100 I N 3.261 124.084 120.570 0.423 0.000 2.321 100 I HA 0.311 4.487 4.170 0.011 0.000 0.291 100 I C 0.484 176.889 176.117 0.481 0.000 0.998 100 I CA 0.009 61.605 61.300 0.494 0.000 1.227 100 I CB 1.034 39.271 38.000 0.395 0.000 1.368 100 I HN 0.670 nan 8.210 nan 0.000 0.466 101 R N 4.324 125.079 120.500 0.425 0.000 2.562 101 R HA 0.708 5.055 4.340 0.011 0.000 0.298 101 R C -0.991 175.496 176.300 0.311 0.000 0.961 101 R CA -0.686 55.661 56.100 0.412 0.000 0.881 101 R CB 2.180 32.635 30.300 0.259 0.000 1.159 101 R HN 0.506 nan 8.270 nan 0.000 0.450 102 S N 0.554 116.486 115.700 0.387 0.000 2.536 102 S HA 0.471 4.948 4.470 0.011 0.000 0.287 102 S C -0.935 173.870 174.600 0.341 0.000 1.101 102 S CA -0.797 57.592 58.200 0.316 0.000 0.950 102 S CB 2.179 65.619 63.200 0.400 0.000 1.056 102 S HN 0.473 nan 8.310 nan 0.000 0.481 103 S N 1.715 117.528 115.700 0.188 0.000 2.473 103 S HA 0.727 5.203 4.470 0.011 0.000 0.307 103 S C -0.007 174.736 174.600 0.239 0.000 1.094 103 S CA -0.768 57.566 58.200 0.223 0.000 1.070 103 S CB 1.410 64.670 63.200 0.100 0.000 1.019 103 S HN 0.693 nan 8.310 nan 0.000 0.480 104 V N 0.111 120.173 119.914 0.247 0.000 3.177 104 V HA 0.661 4.787 4.120 0.011 0.000 0.319 104 V C 0.048 176.237 176.094 0.160 0.000 1.125 104 V CA -0.776 61.607 62.300 0.138 0.000 1.029 104 V CB 0.600 32.349 31.823 -0.123 0.000 1.119 104 V HN 0.983 nan 8.190 nan 0.000 0.452 105 H N -1.564 117.629 119.070 0.205 0.000 2.770 105 H HA -0.217 4.345 4.556 0.011 0.000 0.309 105 H C -0.496 174.976 175.328 0.240 0.000 1.206 105 H CA 1.201 57.361 56.048 0.186 0.000 1.147 105 H CB -1.827 27.903 29.762 -0.053 0.000 1.422 105 H HN 0.916 nan 8.280 nan 0.000 0.420 106 Y N 1.231 121.661 120.300 0.216 0.000 2.436 106 Y HA 0.317 4.873 4.550 0.011 0.000 0.336 106 Y C 1.103 177.060 175.900 0.095 0.000 1.049 106 Y CA 1.200 59.361 58.100 0.101 0.000 1.294 106 Y CB 0.523 38.977 38.460 -0.009 0.000 1.179 106 Y HN 0.533 nan 8.280 nan 0.000 0.520 107 S N 3.559 118.999 115.700 -0.432 0.000 3.513 107 S HA -0.243 4.234 4.470 0.011 0.000 0.636 107 S C -0.948 173.686 174.600 0.057 0.000 2.452 107 S CA 0.608 58.615 58.200 -0.322 0.000 2.644 107 S CB -0.570 62.260 63.200 -0.617 0.000 0.331 107 S HN 0.861 nan 8.310 nan 0.000 1.787 108 Q N 0.459 120.294 119.800 0.058 0.000 2.331 108 Q HA 0.503 4.849 4.340 0.011 0.000 0.267 108 Q C 0.706 176.786 176.000 0.133 0.000 1.006 108 Q CA -0.021 55.821 55.803 0.064 0.000 0.818 108 Q CB 1.455 30.181 28.738 -0.020 0.000 1.276 108 Q HN 1.730 nan 8.270 nan 0.000 0.450 109 G N 2.195 111.082 108.800 0.145 0.000 2.283 109 G HA2 -0.334 3.632 3.960 0.011 0.000 0.280 109 G HA3 -0.334 3.632 3.960 0.011 0.000 0.280 109 G C -0.612 174.431 174.900 0.238 0.000 1.029 109 G CA 0.331 45.529 45.100 0.162 0.000 0.840 109 G HN 0.626 nan 8.290 nan 0.000 0.505 110 Y N 0.958 121.354 120.300 0.160 0.000 2.404 110 Y HA 0.472 5.028 4.550 0.010 0.000 0.344 110 Y C 0.719 176.730 175.900 0.184 0.000 0.995 110 Y CA -1.272 56.940 58.100 0.187 0.000 1.201 110 Y CB 0.694 39.310 38.460 0.260 0.000 1.151 110 Y HN 0.102 nan 8.280 nan 0.000 0.517 111 N N 5.745 124.323 118.700 -0.204 0.000 2.466 111 N HA 0.101 4.847 4.740 0.011 0.000 0.251 111 N C -1.174 174.120 175.510 -0.360 0.000 1.164 111 N CA 0.156 53.157 53.050 -0.082 0.000 0.888 111 N CB -0.340 38.272 38.487 0.207 0.000 1.177 111 N HN 0.735 nan 8.380 nan 0.000 0.498 112 N N -0.594 117.779 118.700 -0.546 0.000 2.647 112 N HA 0.713 5.460 4.740 0.011 0.000 0.266 112 N C -1.342 174.170 175.510 0.003 0.000 1.373 112 N CA -0.833 52.023 53.050 -0.324 0.000 0.807 112 N CB 1.889 40.219 38.487 -0.261 0.000 1.513 112 N HN -0.055 nan 8.380 nan 0.000 0.505 113 A N 0.593 123.455 122.820 0.070 0.000 2.498 113 A HA 0.885 5.212 4.320 0.011 0.000 0.298 113 A C -1.656 176.050 177.584 0.203 0.000 1.075 113 A CA -0.516 51.555 52.037 0.057 0.000 0.714 113 A CB 0.740 19.740 19.000 0.000 0.000 1.299 113 A HN 0.661 nan 8.150 nan 0.000 0.407 114 F N -1.810 118.050 119.950 -0.152 0.000 2.773 114 F HA 0.709 5.243 4.527 0.011 0.000 0.314 114 F C -1.348 174.429 175.800 -0.039 0.000 1.160 114 F CA -1.463 56.511 58.000 -0.043 0.000 0.920 114 F CB 1.023 39.981 39.000 -0.070 0.000 1.323 114 F HN 0.781 nan 8.300 nan 0.000 0.457 115 W N 4.457 125.768 121.300 0.019 0.000 2.429 115 W HA 0.338 5.006 4.660 0.012 0.000 0.314 115 W C -0.614 175.909 176.519 0.007 0.000 1.062 115 W CA -0.656 56.638 57.345 -0.084 0.000 1.211 115 W CB 1.855 31.288 29.460 -0.045 0.000 1.305 115 W HN 0.830 nan 8.180 nan 0.000 0.476 116 N N 3.989 122.312 118.700 -0.628 0.000 2.268 116 N HA 0.139 4.886 4.740 0.011 0.000 0.204 116 N C 1.056 176.274 175.510 -0.487 0.000 1.124 116 N CA 0.522 53.382 53.050 -0.317 0.000 0.838 116 N CB 0.300 38.685 38.487 -0.171 0.000 0.994 116 N HN 0.800 nan 8.380 nan 0.000 0.489 117 G N -1.007 107.274 108.800 -0.865 0.000 2.232 117 G HA2 -0.265 3.701 3.960 0.011 0.000 0.226 117 G HA3 -0.265 3.701 3.960 0.011 0.000 0.226 117 G C 0.734 175.367 174.900 -0.446 0.000 0.996 117 G CA 0.360 45.250 45.100 -0.349 0.000 0.626 117 G HN 0.441 nan 8.290 nan 0.000 0.509 118 S N -0.106 115.012 115.700 -0.970 0.000 2.648 118 S HA 0.405 4.881 4.470 0.011 0.000 0.270 118 S C 0.164 174.177 174.600 -0.980 0.000 1.080 118 S CA 0.808 58.620 58.200 -0.646 0.000 1.159 118 S CB 1.080 64.082 63.200 -0.330 0.000 1.091 118 S HN 1.129 nan 8.310 nan 0.000 0.605 119 E N 0.223 119.513 120.200 -1.517 0.000 2.429 119 E HA 0.517 4.873 4.350 0.011 0.000 0.280 119 E C -1.496 174.701 176.600 -0.672 0.000 1.068 119 E CA -0.959 54.940 56.400 -0.836 0.000 0.837 119 E CB 0.690 30.135 29.700 -0.425 0.000 1.357 119 E HN -0.020 nan 8.360 nan 0.000 0.455 120 M N 1.252 120.757 119.600 -0.157 0.000 2.314 120 M HA 0.489 4.976 4.480 0.011 0.000 0.342 120 M C -0.945 175.035 176.300 -0.535 0.000 1.171 120 M CA -0.910 54.260 55.300 -0.217 0.000 1.098 120 M CB 1.736 34.365 32.600 0.048 0.000 1.559 120 M HN 0.374 nan 8.290 nan 0.000 0.459 121 V N 2.810 122.133 119.914 -0.986 0.000 2.638 121 V HA 0.456 4.583 4.120 0.011 0.000 0.306 121 V C -1.549 173.936 176.094 -1.016 0.000 1.052 121 V CA -0.808 60.866 62.300 -1.044 0.000 0.885 121 V CB 1.691 32.495 31.823 -1.699 0.000 0.999 121 V HN 0.652 nan 8.190 nan 0.000 0.424 122 Y N 1.904 122.109 120.300 -0.157 0.000 2.350 122 Y HA 0.726 5.282 4.550 0.010 0.000 0.338 122 Y C 0.847 176.854 175.900 0.178 0.000 0.961 122 Y CA -0.469 57.635 58.100 0.007 0.000 1.100 122 Y CB 2.146 40.603 38.460 -0.005 0.000 1.179 122 Y HN 0.777 nan 8.280 nan 0.000 0.454 123 G N 0.987 110.068 108.800 0.468 0.000 2.616 123 G HA2 0.101 4.068 3.960 0.011 0.000 0.268 123 G HA3 0.101 4.068 3.960 0.011 0.000 0.268 123 G C 0.118 175.225 174.900 0.346 0.000 1.213 123 G CA -0.440 44.995 45.100 0.557 0.000 0.926 123 G HN 0.684 nan 8.290 nan 0.000 0.523 124 D N -0.342 120.269 120.400 0.352 0.000 2.350 124 D HA 0.231 4.877 4.640 0.011 0.000 0.213 124 D C 1.554 177.996 176.300 0.236 0.000 1.031 124 D CA 1.229 55.400 54.000 0.285 0.000 0.861 124 D CB 0.276 41.295 40.800 0.366 0.000 0.926 124 D HN 0.894 nan 8.370 nan 0.000 0.520 125 G N 2.263 111.205 108.800 0.237 0.000 2.787 125 G HA2 -0.222 3.745 3.960 0.011 0.000 0.685 125 G HA3 -0.222 3.745 3.960 0.011 0.000 0.685 125 G C 0.161 175.182 174.900 0.202 0.000 1.437 125 G CA 0.002 45.247 45.100 0.242 0.000 0.872 125 G HN 0.180 nan 8.290 nan 0.000 0.566 126 D N -0.565 119.939 120.400 0.174 0.000 2.339 126 D HA 0.395 5.041 4.640 0.011 0.000 0.217 126 D C 1.851 178.202 176.300 0.084 0.000 1.050 126 D CA 1.146 55.215 54.000 0.114 0.000 0.856 126 D CB -0.080 40.773 40.800 0.089 0.000 0.922 126 D HN 2.188 nan 8.370 nan 0.000 0.518 127 G N -1.229 107.627 108.800 0.094 0.000 2.217 127 G HA2 -0.359 3.607 3.960 0.011 0.000 0.246 127 G HA3 -0.359 3.607 3.960 0.011 0.000 0.246 127 G C 1.091 176.001 174.900 0.017 0.000 0.990 127 G CA 1.027 46.165 45.100 0.063 0.000 0.627 127 G HN 0.810 nan 8.290 nan 0.000 0.522 128 Q N -1.460 118.337 119.800 -0.005 0.000 2.581 128 Q HA 0.401 4.748 4.340 0.011 0.000 0.222 128 Q C 2.478 178.380 176.000 -0.164 0.000 0.904 128 Q CA 1.870 57.632 55.803 -0.068 0.000 0.923 128 Q CB -0.579 28.129 28.738 -0.050 0.000 1.117 128 Q HN 0.697 nan 8.270 nan 0.000 0.618 129 T N -0.032 114.427 114.554 -0.159 0.000 2.857 129 T HA 0.286 4.643 4.350 0.011 0.000 0.266 129 T C -0.439 173.951 174.700 -0.517 0.000 1.048 129 T CA 0.917 62.803 62.100 -0.357 0.000 1.139 129 T CB -0.107 68.658 68.868 -0.170 0.000 0.874 129 T HN 0.339 nan 8.240 nan 0.000 0.455 130 F N -0.381 119.541 119.950 -0.047 0.000 2.654 130 F HA 0.518 5.051 4.527 0.010 0.000 0.308 130 F C -0.337 175.485 175.800 0.036 0.000 1.108 130 F CA -2.027 55.985 58.000 0.021 0.000 0.957 130 F CB 1.415 40.462 39.000 0.079 0.000 1.309 130 F HN -0.070 nan 8.300 nan 0.000 0.446 131 I N -0.522 120.219 120.570 0.285 0.000 3.204 131 I HA 0.706 4.882 4.170 0.011 0.000 0.313 131 I C -2.658 173.575 176.117 0.194 0.000 1.082 131 I CA -2.905 58.512 61.300 0.195 0.000 1.033 131 I CB 1.153 39.233 38.000 0.134 0.000 1.304 131 I HN 0.236 nan 8.210 nan 0.000 0.536 132 P HA 0.037 nan 4.420 nan 0.000 0.261 132 P C 0.122 177.461 177.300 0.065 0.000 1.183 132 P CA 0.266 63.429 63.100 0.106 0.000 0.761 132 P CB 0.408 32.145 31.700 0.061 0.000 0.785 133 L N 3.047 124.305 121.223 0.058 0.000 2.376 133 L HA -0.115 4.231 4.340 0.011 0.000 0.219 133 L C 2.079 178.945 176.870 -0.007 0.000 1.133 133 L CA 1.521 56.376 54.840 0.026 0.000 0.816 133 L CB -0.859 41.185 42.059 -0.024 0.000 0.933 133 L HN 0.362 nan 8.230 nan 0.000 0.449 134 S N -1.283 114.292 115.700 -0.208 0.000 2.555 134 S HA -0.025 4.452 4.470 0.011 0.000 0.230 134 S C 2.017 176.571 174.600 -0.077 0.000 0.978 134 S CA 0.508 58.433 58.200 -0.458 0.000 0.934 134 S CB -0.683 62.016 63.200 -0.836 0.000 0.766 134 S HN 0.384 nan 8.310 nan 0.000 0.533 135 G N 1.135 109.935 108.800 -0.001 0.000 2.559 135 G HA2 0.311 4.277 3.960 0.011 0.000 0.216 135 G HA3 0.311 4.277 3.960 0.011 0.000 0.216 135 G C 0.528 175.502 174.900 0.125 0.000 1.126 135 G CA 0.230 45.392 45.100 0.103 0.000 0.778 135 G HN 0.709 nan 8.290 nan 0.000 0.543 136 G N -0.320 108.506 108.800 0.042 0.000 2.370 136 G HA2 0.441 4.408 3.960 0.011 0.000 0.317 136 G HA3 0.441 4.408 3.960 0.011 0.000 0.317 136 G C 0.645 175.410 174.900 -0.224 0.000 1.162 136 G CA -0.710 44.354 45.100 -0.059 0.000 0.922 136 G HN 0.122 nan 8.290 nan 0.000 0.454 137 I N 1.730 121.968 120.570 -0.554 0.000 2.394 137 I HA -0.128 4.048 4.170 0.011 0.000 0.251 137 I C 2.139 178.092 176.117 -0.272 0.000 1.136 137 I CA 1.595 62.448 61.300 -0.746 0.000 1.425 137 I CB 0.198 37.613 38.000 -0.975 0.000 1.079 137 I HN 0.597 nan 8.210 nan 0.000 0.425 138 D N 0.237 120.527 120.400 -0.183 0.000 2.219 138 D HA -0.151 4.495 4.640 0.011 0.000 0.205 138 D C 2.036 178.351 176.300 0.026 0.000 0.970 138 D CA 1.051 55.008 54.000 -0.073 0.000 0.851 138 D CB -0.842 39.915 40.800 -0.072 0.000 0.943 138 D HN 0.290 nan 8.370 nan 0.000 0.488 139 V N 0.615 120.542 119.914 0.021 0.000 2.307 139 V HA -0.195 3.932 4.120 0.011 0.000 0.245 139 V C 2.790 179.018 176.094 0.224 0.000 1.045 139 V CA 1.198 63.554 62.300 0.094 0.000 1.024 139 V CB -0.395 31.483 31.823 0.091 0.000 0.651 139 V HN 0.130 nan 8.190 nan 0.000 0.449 140 V N 0.442 120.471 119.914 0.192 0.000 2.343 140 V HA -0.248 3.879 4.120 0.011 0.000 0.247 140 V C 2.678 178.929 176.094 0.262 0.000 1.051 140 V CA 2.120 64.601 62.300 0.301 0.000 1.036 140 V CB -1.077 30.882 31.823 0.227 0.000 0.654 140 V HN 0.557 nan 8.190 nan 0.000 0.451 141 A N -0.869 122.052 122.820 0.168 0.000 1.968 141 A HA -0.237 4.090 4.320 0.011 0.000 0.217 141 A C 2.059 179.755 177.584 0.186 0.000 1.169 141 A CA 1.833 53.967 52.037 0.161 0.000 0.638 141 A CB -0.816 18.221 19.000 0.062 0.000 0.812 141 A HN 0.777 nan 8.150 nan 0.000 0.446 142 H N -0.181 118.936 119.070 0.078 0.000 2.319 142 H HA -0.130 4.432 4.556 0.011 0.000 0.299 142 H C 1.929 177.267 175.328 0.017 0.000 1.092 142 H CA 1.888 57.958 56.048 0.036 0.000 1.302 142 H CB 0.147 29.944 29.762 0.058 0.000 1.373 142 H HN 0.362 nan 8.280 nan 0.000 0.497 143 E N 0.381 120.793 120.200 0.354 0.000 2.077 143 E HA -0.135 4.222 4.350 0.011 0.000 0.193 143 E C 2.306 178.989 176.600 0.137 0.000 0.989 143 E CA 0.631 57.233 56.400 0.336 0.000 0.800 143 E CB -0.491 29.383 29.700 0.291 0.000 0.746 143 E HN 0.411 nan 8.360 nan 0.000 0.452 144 L N 1.173 122.461 121.223 0.109 0.000 2.201 144 L HA -0.060 4.287 4.340 0.011 0.000 0.212 144 L C 1.980 178.737 176.870 -0.189 0.000 1.105 144 L CA 1.579 56.391 54.840 -0.046 0.000 0.775 144 L CB -0.696 41.429 42.059 0.110 0.000 0.913 144 L HN 0.022 nan 8.230 nan 0.000 0.440 145 T N -1.691 112.814 114.554 -0.081 0.000 2.915 145 T HA -0.134 4.223 4.350 0.011 0.000 0.269 145 T C 1.689 176.241 174.700 -0.247 0.000 1.071 145 T CA 1.011 63.038 62.100 -0.123 0.000 1.132 145 T CB -0.351 68.529 68.868 0.020 0.000 0.878 145 T HN 0.410 nan 8.240 nan 0.000 0.479 146 H N 1.109 120.025 119.070 -0.256 0.000 2.387 146 H HA 0.065 4.628 4.556 0.011 0.000 0.299 146 H C 2.529 177.481 175.328 -0.626 0.000 1.099 146 H CA 1.329 57.184 56.048 -0.321 0.000 1.315 146 H CB -0.435 29.203 29.762 -0.207 0.000 1.380 146 H HN 0.411 nan 8.280 nan 0.000 0.513 147 A N 0.435 122.679 122.820 -0.960 0.000 1.898 147 A HA -0.083 4.243 4.320 0.011 0.000 0.216 147 A C 2.851 180.207 177.584 -0.381 0.000 1.181 147 A CA 1.333 52.629 52.037 -1.236 0.000 0.620 147 A CB -0.752 16.968 19.000 -2.134 0.000 0.819 147 A HN 0.206 nan 8.150 nan 0.000 0.442 148 V N -0.150 119.573 119.914 -0.318 0.000 2.287 148 V HA -0.258 3.869 4.120 0.011 0.000 0.248 148 V C 2.751 178.797 176.094 -0.081 0.000 1.053 148 V CA 2.563 64.752 62.300 -0.186 0.000 1.027 148 V CB -1.348 30.260 31.823 -0.358 0.000 0.646 148 V HN 0.596 nan 8.190 nan 0.000 0.447 149 T N -0.336 114.166 114.554 -0.088 0.000 2.720 149 T HA -0.206 4.150 4.350 0.011 0.000 0.268 149 T C 1.617 176.313 174.700 -0.007 0.000 1.037 149 T CA 1.758 63.846 62.100 -0.020 0.000 1.144 149 T CB -0.419 68.470 68.868 0.035 0.000 0.864 149 T HN 0.492 nan 8.240 nan 0.000 0.444 150 D N 0.062 120.444 120.400 -0.031 0.000 2.178 150 D HA -0.042 4.605 4.640 0.011 0.000 0.201 150 D C 1.421 177.652 176.300 -0.116 0.000 0.980 150 D CA 0.981 54.948 54.000 -0.054 0.000 0.842 150 D CB -0.280 40.487 40.800 -0.056 0.000 0.948 150 D HN 0.488 nan 8.370 nan 0.000 0.472 151 Y N 0.230 120.514 120.300 -0.027 0.000 2.546 151 Y HA -0.006 4.550 4.550 0.011 0.000 0.287 151 Y C 2.052 177.930 175.900 -0.036 0.000 1.158 151 Y CA 0.785 58.885 58.100 -0.001 0.000 1.307 151 Y CB 0.305 38.784 38.460 0.032 0.000 1.036 151 Y HN 0.041 nan 8.280 nan 0.000 0.532 152 T N -4.751 109.828 114.554 0.042 0.000 2.995 152 T HA 0.327 4.684 4.350 0.011 0.000 0.170 152 T C 2.080 176.759 174.700 -0.035 0.000 0.844 152 T CA 0.344 62.431 62.100 -0.022 0.000 1.137 152 T CB -0.741 68.074 68.868 -0.088 0.000 2.193 152 T HN -0.099 nan 8.240 nan 0.000 0.384 153 A N 1.069 123.868 122.820 -0.034 0.000 1.972 153 A HA 0.411 4.737 4.320 0.011 0.000 0.219 153 A C 2.195 179.780 177.584 0.002 0.000 1.169 153 A CA 1.730 53.759 52.037 -0.014 0.000 0.635 153 A CB -1.697 17.308 19.000 0.008 0.000 0.810 153 A HN 2.031 nan 8.150 nan 0.000 0.446 154 G N -1.262 107.541 108.800 0.005 0.000 2.198 154 G HA2 -0.228 3.738 3.960 0.011 0.000 0.260 154 G HA3 -0.228 3.738 3.960 0.011 0.000 0.260 154 G C 0.069 174.994 174.900 0.042 0.000 1.025 154 G CA 0.208 45.313 45.100 0.007 0.000 0.769 154 G HN 0.545 nan 8.290 nan 0.000 0.507 155 L N 0.750 122.014 121.223 0.069 0.000 2.667 155 L HA 0.003 4.349 4.340 0.011 0.000 0.278 155 L C 1.355 178.301 176.870 0.126 0.000 1.217 155 L CA -0.199 54.701 54.840 0.100 0.000 0.935 155 L CB 0.078 42.216 42.059 0.132 0.000 1.193 155 L HN 0.124 nan 8.230 nan 0.000 0.493 156 I N 3.668 124.302 120.570 0.105 0.000 2.692 156 I HA -0.160 4.017 4.170 0.011 0.000 0.284 156 I C 0.334 176.554 176.117 0.171 0.000 1.159 156 I CA 0.186 61.557 61.300 0.119 0.000 1.423 156 I CB -0.265 37.780 38.000 0.075 0.000 1.380 156 I HN 0.451 nan 8.210 nan 0.000 0.580 157 Y N 4.858 125.180 120.300 0.036 0.000 2.930 157 Y HA 0.407 4.963 4.550 0.010 0.000 0.386 157 Y C 0.558 176.481 175.900 0.038 0.000 1.185 157 Y CA 0.001 58.124 58.100 0.037 0.000 1.922 157 Y CB -0.537 37.935 38.460 0.021 0.000 2.006 157 Y HN 0.716 nan 8.280 nan 0.000 0.431 158 Q N 1.464 121.236 119.800 -0.048 0.000 2.353 158 Q HA 0.563 4.909 4.340 0.011 0.000 0.275 158 Q C 0.075 176.041 176.000 -0.056 0.000 1.029 158 Q CA -0.391 55.377 55.803 -0.059 0.000 0.848 158 Q CB 1.111 29.850 28.738 0.003 0.000 1.390 158 Q HN 0.500 nan 8.270 nan 0.000 0.401 159 N N 0.225 118.889 118.700 -0.059 0.000 1.175 159 N HA -0.248 4.498 4.740 0.011 0.000 0.114 159 N C 0.936 176.403 175.510 -0.073 0.000 0.804 159 N CA 1.589 54.602 53.050 -0.062 0.000 0.858 159 N CB -0.724 37.726 38.487 -0.061 0.000 1.032 159 N HN 0.878 nan 8.380 nan 0.000 0.617 160 E N 0.460 120.586 120.200 -0.123 0.000 2.107 160 E HA -0.002 4.354 4.350 0.011 0.000 0.191 160 E C 1.833 178.483 176.600 0.084 0.000 0.982 160 E CA 1.362 57.653 56.400 -0.182 0.000 0.809 160 E CB -0.134 29.318 29.700 -0.415 0.000 0.756 160 E HN 0.444 nan 8.360 nan 0.000 0.459 161 S N 0.654 116.394 115.700 0.066 0.000 2.383 161 S HA -0.152 4.325 4.470 0.011 0.000 0.229 161 S C 2.073 176.746 174.600 0.122 0.000 1.030 161 S CA 1.122 59.391 58.200 0.114 0.000 1.002 161 S CB -0.498 62.749 63.200 0.078 0.000 0.829 161 S HN 0.464 nan 8.310 nan 0.000 0.467 162 G N 1.291 110.118 108.800 0.046 0.000 2.402 162 G HA2 0.013 3.979 3.960 0.011 0.000 0.216 162 G HA3 0.013 3.979 3.960 0.011 0.000 0.216 162 G C 1.548 176.430 174.900 -0.031 0.000 1.162 162 G CA 0.754 45.817 45.100 -0.062 0.000 0.777 162 G HN 0.591 nan 8.290 nan 0.000 0.539 163 A N 0.586 123.451 122.820 0.076 0.000 1.969 163 A HA 0.101 4.427 4.320 0.011 0.000 0.218 163 A C 2.364 180.098 177.584 0.251 0.000 1.169 163 A CA 1.090 53.240 52.037 0.188 0.000 0.635 163 A CB -0.289 18.941 19.000 0.383 0.000 0.810 163 A HN 0.391 nan 8.150 nan 0.000 0.445 164 I N -0.162 120.595 120.570 0.312 0.000 2.252 164 I HA -0.232 3.944 4.170 0.011 0.000 0.245 164 I C 2.499 178.737 176.117 0.203 0.000 1.102 164 I CA 1.200 62.648 61.300 0.247 0.000 1.385 164 I CB -0.453 37.703 38.000 0.260 0.000 1.064 164 I HN 0.401 nan 8.210 nan 0.000 0.414 165 N N 1.125 119.949 118.700 0.206 0.000 2.061 165 N HA -0.250 4.496 4.740 0.011 0.000 0.193 165 N C 1.782 177.422 175.510 0.217 0.000 1.030 165 N CA 1.755 54.949 53.050 0.240 0.000 0.856 165 N CB -0.065 38.632 38.487 0.350 0.000 1.023 165 N HN 0.265 nan 8.380 nan 0.000 0.424 166 E N 0.632 120.963 120.200 0.218 0.000 2.051 166 E HA -0.085 4.272 4.350 0.011 0.000 0.192 166 E C 1.904 178.569 176.600 0.108 0.000 0.991 166 E CA 1.081 57.589 56.400 0.179 0.000 0.799 166 E CB -0.553 29.202 29.700 0.092 0.000 0.748 166 E HN 0.475 nan 8.360 nan 0.000 0.449 167 A N 1.420 124.313 122.820 0.122 0.000 1.933 167 A HA -0.159 4.168 4.320 0.011 0.000 0.218 167 A C 2.212 179.843 177.584 0.077 0.000 1.175 167 A CA 1.018 53.115 52.037 0.100 0.000 0.628 167 A CB -0.470 18.587 19.000 0.095 0.000 0.814 167 A HN 0.160 nan 8.150 nan 0.000 0.444 168 I N 0.037 120.682 120.570 0.126 0.000 2.208 168 I HA -0.178 3.998 4.170 0.011 0.000 0.245 168 I C 2.534 178.725 176.117 0.122 0.000 1.097 168 I CA 1.695 63.111 61.300 0.193 0.000 1.363 168 I CB -1.322 36.840 38.000 0.271 0.000 1.051 168 I HN 0.233 nan 8.210 nan 0.000 0.413 169 S N 0.405 116.035 115.700 -0.117 0.000 2.402 169 S HA -0.155 4.322 4.470 0.011 0.000 0.229 169 S C 1.540 176.045 174.600 -0.158 0.000 1.021 169 S CA 1.127 59.082 58.200 -0.408 0.000 0.974 169 S CB -0.112 62.266 63.200 -1.370 0.000 0.800 169 S HN 0.419 nan 8.310 nan 0.000 0.484 170 D N 1.157 121.565 120.400 0.014 0.000 2.149 170 D HA 0.061 4.707 4.640 0.011 0.000 0.201 170 D C 1.790 178.110 176.300 0.033 0.000 0.972 170 D CA 0.622 54.716 54.000 0.157 0.000 0.835 170 D CB -0.197 40.710 40.800 0.178 0.000 0.966 170 D HN 0.357 nan 8.370 nan 0.000 0.476 171 I N -0.138 120.395 120.570 -0.061 0.000 2.163 171 I HA -0.241 3.936 4.170 0.011 0.000 0.240 171 I C 1.916 177.829 176.117 -0.339 0.000 1.081 171 I CA 0.887 62.041 61.300 -0.245 0.000 1.353 171 I CB -0.187 37.542 38.000 -0.452 0.000 1.054 171 I HN -0.111 nan 8.210 nan 0.000 0.407 172 F N 0.902 120.835 119.950 -0.027 0.000 2.325 172 F HA -0.003 4.529 4.527 0.008 0.000 0.299 172 F C 2.463 178.163 175.800 -0.168 0.000 1.090 172 F CA 1.058 59.008 58.000 -0.084 0.000 1.392 172 F CB -1.208 37.831 39.000 0.065 0.000 1.053 172 F HN 0.001 nan 8.300 nan 0.000 0.521 173 G N -0.684 108.151 108.800 0.057 0.000 2.446 173 G HA2 -0.239 3.727 3.960 0.011 0.000 0.217 173 G HA3 -0.239 3.727 3.960 0.011 0.000 0.217 173 G C 1.781 176.628 174.900 -0.088 0.000 1.168 173 G CA 1.595 46.705 45.100 0.018 0.000 0.771 173 G HN 0.283 nan 8.290 nan 0.000 0.551 174 T N 1.224 115.710 114.554 -0.113 0.000 2.777 174 T HA 0.019 4.375 4.350 0.011 0.000 0.266 174 T C 2.445 177.032 174.700 -0.189 0.000 1.040 174 T CA 0.759 62.749 62.100 -0.183 0.000 1.141 174 T CB -0.177 68.542 68.868 -0.249 0.000 0.868 174 T HN 0.145 nan 8.240 nan 0.000 0.444 175 L N 0.772 121.840 121.223 -0.260 0.000 2.083 175 L HA -0.077 4.269 4.340 0.011 0.000 0.209 175 L C 2.605 179.273 176.870 -0.337 0.000 1.083 175 L CA 0.827 55.516 54.840 -0.252 0.000 0.752 175 L CB -0.680 41.251 42.059 -0.213 0.000 0.899 175 L HN 0.155 nan 8.230 nan 0.000 0.433 176 V N -0.130 119.470 119.914 -0.524 0.000 2.358 176 V HA -0.287 3.840 4.120 0.011 0.000 0.246 176 V C 2.466 178.479 176.094 -0.134 0.000 1.047 176 V CA 1.900 63.927 62.300 -0.453 0.000 1.035 176 V CB -0.455 31.134 31.823 -0.389 0.000 0.658 176 V HN 0.499 nan 8.190 nan 0.000 0.452 177 E N -0.192 119.908 120.200 -0.167 0.000 2.097 177 E HA -0.261 4.096 4.350 0.011 0.000 0.196 177 E C 2.054 178.536 176.600 -0.197 0.000 1.000 177 E CA 1.810 58.088 56.400 -0.203 0.000 0.804 177 E CB -0.198 29.335 29.700 -0.278 0.000 0.740 177 E HN 0.586 nan 8.360 nan 0.000 0.454 178 F N -0.614 119.224 119.950 -0.187 0.000 2.186 178 F HA -0.133 4.402 4.527 0.012 0.000 0.299 178 F C 2.199 177.983 175.800 -0.026 0.000 1.090 178 F CA 1.307 59.226 58.000 -0.135 0.000 1.307 178 F CB -0.454 38.432 39.000 -0.191 0.000 1.019 178 F HN 0.176 nan 8.300 nan 0.000 0.489 179 Y N 0.564 120.891 120.300 0.044 0.000 2.181 179 Y HA -0.186 4.369 4.550 0.008 0.000 0.288 179 Y C 2.240 178.161 175.900 0.035 0.000 1.146 179 Y CA 1.291 59.428 58.100 0.061 0.000 1.164 179 Y CB -0.566 37.955 38.460 0.101 0.000 0.982 179 Y HN -0.032 nan 8.280 nan 0.000 0.515 180 A N -0.000 122.837 122.820 0.028 0.000 2.167 180 A HA -0.059 4.267 4.320 0.011 0.000 0.214 180 A C 1.152 178.694 177.584 -0.070 0.000 1.151 180 A CA 0.887 52.895 52.037 -0.047 0.000 0.735 180 A CB -0.641 18.387 19.000 0.046 0.000 0.802 180 A HN 0.641 nan 8.150 nan 0.000 0.467 181 N N -2.300 116.352 118.700 -0.079 0.000 2.727 181 N HA -0.184 4.562 4.740 0.011 0.000 0.249 181 N C -0.209 175.247 175.510 -0.089 0.000 1.048 181 N CA 1.479 54.479 53.050 -0.084 0.000 0.714 181 N CB -1.817 36.637 38.487 -0.055 0.000 0.959 181 N HN 0.855 nan 8.380 nan 0.000 0.544 182 K N 0.935 121.268 120.400 -0.112 0.000 2.502 182 K HA 0.597 4.924 4.320 0.011 0.000 0.254 182 K C 0.555 177.070 176.600 -0.140 0.000 0.947 182 K CA -0.081 56.153 56.287 -0.089 0.000 0.834 182 K CB 0.333 32.811 32.500 -0.037 0.000 1.112 182 K HN 0.347 nan 8.250 nan 0.000 0.427 183 N N 1.650 120.272 118.700 -0.129 0.000 2.699 183 N HA -0.113 4.634 4.740 0.011 0.000 0.256 183 N C -2.325 173.034 175.510 -0.251 0.000 0.993 183 N CA 0.995 53.959 53.050 -0.143 0.000 0.759 183 N CB -1.264 37.167 38.487 -0.093 0.000 0.906 183 N HN 0.678 nan 8.380 nan 0.000 0.541 184 P HA 0.338 nan 4.420 nan 0.000 0.276 184 P C -0.081 176.791 177.300 -0.714 0.000 1.244 184 P CA 0.178 62.796 63.100 -0.803 0.000 0.801 184 P CB 0.901 31.706 31.700 -1.492 0.000 1.006 185 D N -1.159 118.843 120.400 -0.664 0.000 2.713 185 D HA 0.253 4.900 4.640 0.011 0.000 0.306 185 D C -1.237 175.025 176.300 -0.063 0.000 1.299 185 D CA -0.614 53.287 54.000 -0.164 0.000 0.823 185 D CB -0.140 40.643 40.800 -0.028 0.000 1.353 185 D HN 0.220 nan 8.370 nan 0.000 0.447 186 W N 0.255 121.658 121.300 0.171 0.000 3.015 186 W HA 0.322 4.987 4.660 0.007 0.000 0.429 186 W C -0.190 176.356 176.519 0.045 0.000 0.976 186 W CA -0.395 57.042 57.345 0.154 0.000 2.086 186 W CB 0.513 30.077 29.460 0.173 0.000 1.125 186 W HN 0.077 nan 8.180 nan 0.000 0.721 187 E N 0.800 121.093 120.200 0.155 0.000 2.227 187 E HA 0.384 4.740 4.350 0.011 0.000 0.268 187 E C -0.203 176.415 176.600 0.029 0.000 0.990 187 E CA -0.806 55.650 56.400 0.094 0.000 0.856 187 E CB 2.316 32.061 29.700 0.076 0.000 1.159 187 E HN -0.190 nan 8.360 nan 0.000 0.401 188 I N 0.744 121.312 120.570 -0.003 0.000 2.355 188 I HA 0.281 4.458 4.170 0.011 0.000 0.288 188 I C 1.114 177.189 176.117 -0.069 0.000 0.999 188 I CA -0.162 61.122 61.300 -0.026 0.000 1.163 188 I CB 0.347 38.344 38.000 -0.006 0.000 1.316 188 I HN 0.837 nan 8.210 nan 0.000 0.454 189 G N 5.403 114.187 108.800 -0.027 0.000 2.175 189 G HA2 -0.239 3.728 3.960 0.011 0.000 0.244 189 G HA3 -0.239 3.728 3.960 0.011 0.000 0.244 189 G C 0.929 175.872 174.900 0.071 0.000 0.982 189 G CA 0.366 45.489 45.100 0.037 0.000 0.641 189 G HN 0.691 nan 8.290 nan 0.000 0.527 190 E N 0.956 121.168 120.200 0.020 0.000 2.204 190 E HA -0.129 4.227 4.350 0.011 0.000 0.195 190 E C 1.226 177.870 176.600 0.073 0.000 0.990 190 E CA 1.574 58.004 56.400 0.049 0.000 0.821 190 E CB -0.321 29.393 29.700 0.022 0.000 0.750 190 E HN 0.402 nan 8.360 nan 0.000 0.477 191 D N 0.816 121.250 120.400 0.056 0.000 2.317 191 D HA -0.050 4.596 4.640 0.011 0.000 0.211 191 D C 1.828 178.188 176.300 0.100 0.000 0.966 191 D CA 1.396 55.428 54.000 0.054 0.000 0.876 191 D CB 0.575 41.386 40.800 0.019 0.000 0.927 191 D HN 0.345 nan 8.370 nan 0.000 0.519 192 V N -2.975 117.041 119.914 0.171 0.000 3.502 192 V HA 0.250 4.376 4.120 0.011 0.000 0.288 192 V C 0.277 176.575 176.094 0.341 0.000 1.461 192 V CA -0.651 61.798 62.300 0.249 0.000 1.029 192 V CB -0.714 31.274 31.823 0.275 0.000 0.843 192 V HN -0.123 nan 8.190 nan 0.000 0.438 193 Y N 3.614 123.955 120.300 0.068 0.000 2.309 193 Y HA 0.451 5.007 4.550 0.011 0.000 0.327 193 Y C 1.295 177.089 175.900 -0.177 0.000 1.172 193 Y CA 0.421 58.385 58.100 -0.227 0.000 1.280 193 Y CB 0.781 39.075 38.460 -0.278 0.000 1.234 193 Y HN 0.600 nan 8.280 nan 0.000 0.512 194 T N 4.983 119.099 114.554 -0.729 0.000 2.587 194 T HA -0.127 4.229 4.350 0.011 0.000 0.493 194 T C -1.938 172.623 174.700 -0.231 0.000 0.797 194 T CA 0.095 61.861 62.100 -0.556 0.000 2.583 194 T CB -1.050 67.387 68.868 -0.717 0.000 1.650 194 T HN 0.668 nan 8.240 nan 0.000 0.477 195 P HA -0.019 nan 4.420 nan 0.000 0.222 195 P C 1.767 179.034 177.300 -0.056 0.000 1.147 195 P CA 1.415 64.481 63.100 -0.057 0.000 0.790 195 P CB -0.442 31.244 31.700 -0.022 0.000 0.780 196 G N -0.534 108.217 108.800 -0.083 0.000 2.572 196 G HA2 0.063 4.029 3.960 0.011 0.000 0.216 196 G HA3 0.063 4.029 3.960 0.011 0.000 0.216 196 G C 0.715 175.581 174.900 -0.056 0.000 1.133 196 G CA 0.045 45.108 45.100 -0.062 0.000 0.791 196 G HN 0.257 nan 8.290 nan 0.000 0.538 197 I N 1.680 122.207 120.570 -0.073 0.000 2.418 197 I HA 0.289 4.466 4.170 0.011 0.000 0.287 197 I C -0.076 176.031 176.117 -0.016 0.000 1.008 197 I CA -0.777 60.496 61.300 -0.046 0.000 1.104 197 I CB 2.146 40.105 38.000 -0.068 0.000 1.264 197 I HN 0.027 nan 8.210 nan 0.000 0.438 198 S N 3.643 119.346 115.700 0.005 0.000 2.616 198 S HA 0.685 5.161 4.470 0.011 0.000 0.277 198 S C 0.983 175.609 174.600 0.043 0.000 1.234 198 S CA 0.244 58.456 58.200 0.020 0.000 1.028 198 S CB 1.619 64.829 63.200 0.016 0.000 0.988 198 S HN 1.206 nan 8.310 nan 0.000 0.522 199 G N 1.319 110.152 108.800 0.055 0.000 2.162 199 G HA2 -0.203 3.763 3.960 0.011 0.000 0.260 199 G HA3 -0.203 3.763 3.960 0.011 0.000 0.260 199 G C -0.245 174.728 174.900 0.122 0.000 0.976 199 G CA 0.409 45.553 45.100 0.072 0.000 0.655 199 G HN 1.159 nan 8.290 nan 0.000 0.533 200 D N -0.066 120.421 120.400 0.146 0.000 2.569 200 D HA 0.819 5.466 4.640 0.011 0.000 0.266 200 D C 0.487 176.866 176.300 0.133 0.000 1.164 200 D CA 0.060 54.201 54.000 0.235 0.000 1.071 200 D CB 1.232 42.197 40.800 0.275 0.000 1.183 200 D HN 1.014 nan 8.370 nan 0.000 0.613 201 S N -1.825 113.793 115.700 -0.137 0.000 2.661 201 S HA 0.282 4.758 4.470 0.011 0.000 0.268 201 S C 0.271 174.184 174.600 -1.145 0.000 1.162 201 S CA -0.731 57.221 58.200 -0.413 0.000 0.817 201 S CB 0.829 63.894 63.200 -0.224 0.000 1.141 201 S HN 0.359 nan 8.310 nan 0.000 0.477 202 L N 0.635 121.249 121.223 -1.015 0.000 2.109 202 L HA 0.454 4.800 4.340 0.011 0.000 0.207 202 L C 0.770 177.243 176.870 -0.661 0.000 1.086 202 L CA 1.521 55.754 54.840 -1.012 0.000 0.760 202 L CB -0.508 41.218 42.059 -0.554 0.000 0.910 202 L HN 0.725 nan 8.230 nan 0.000 0.437 203 R N -1.745 118.503 120.500 -0.419 0.000 2.739 203 R HA 0.480 4.826 4.340 0.011 0.000 0.271 203 R C -1.253 175.094 176.300 0.077 0.000 1.010 203 R CA -0.447 55.596 56.100 -0.095 0.000 0.897 203 R CB 1.849 32.156 30.300 0.013 0.000 1.236 203 R HN 0.017 nan 8.270 nan 0.000 0.466 204 S N 1.174 117.021 115.700 0.246 0.000 2.500 204 S HA 0.343 4.820 4.470 0.011 0.000 0.301 204 S C 0.619 175.266 174.600 0.078 0.000 1.092 204 S CA -0.655 57.651 58.200 0.178 0.000 1.030 204 S CB 1.383 64.695 63.200 0.187 0.000 1.031 204 S HN 0.673 nan 8.310 nan 0.000 0.483 205 M N 2.966 122.608 119.600 0.070 0.000 2.334 205 M HA 0.013 4.499 4.480 0.011 0.000 0.266 205 M C 2.160 178.319 176.300 -0.236 0.000 1.082 205 M CA 0.957 56.272 55.300 0.026 0.000 1.141 205 M CB -0.273 32.467 32.600 0.233 0.000 1.380 205 M HN 0.821 nan 8.290 nan 0.000 0.440 206 S N -0.846 114.571 115.700 -0.472 0.000 2.436 206 S HA -0.057 4.420 4.470 0.011 0.000 0.228 206 S C 0.570 174.824 174.600 -0.576 0.000 1.014 206 S CA 0.790 58.319 58.200 -1.118 0.000 0.950 206 S CB -0.024 62.378 63.200 -1.330 0.000 0.784 206 S HN 0.408 nan 8.310 nan 0.000 0.504 207 D N 0.818 121.038 120.400 -0.299 0.000 2.668 207 D HA 0.394 5.040 4.640 0.011 0.000 0.247 207 D C -2.579 173.660 176.300 -0.101 0.000 1.268 207 D CA -1.921 51.966 54.000 -0.188 0.000 0.842 207 D CB 1.307 41.998 40.800 -0.181 0.000 1.399 207 D HN -0.100 nan 8.370 nan 0.000 0.530 208 P HA -0.097 nan 4.420 nan 0.000 0.217 208 P C 1.225 178.543 177.300 0.029 0.000 1.148 208 P CA 1.294 64.412 63.100 0.029 0.000 0.828 208 P CB 0.310 32.040 31.700 0.050 0.000 0.783 209 A N 0.477 123.300 122.820 0.005 0.000 2.070 209 A HA -0.206 4.121 4.320 0.011 0.000 0.220 209 A C 2.191 179.730 177.584 -0.074 0.000 1.159 209 A CA 1.553 53.593 52.037 0.005 0.000 0.656 209 A CB -1.173 17.845 19.000 0.029 0.000 0.800 209 A HN 0.253 nan 8.150 nan 0.000 0.453 210 K N -1.333 118.956 120.400 -0.185 0.000 2.211 210 K HA -0.167 4.159 4.320 0.011 0.000 0.204 210 K C 0.051 176.334 176.600 -0.528 0.000 1.047 210 K CA 1.440 57.488 56.287 -0.398 0.000 0.935 210 K CB -0.287 31.881 32.500 -0.554 0.000 0.728 210 K HN 0.491 nan 8.250 nan 0.000 0.452 211 Y N 0.084 120.380 120.300 -0.006 0.000 2.736 211 Y HA 0.336 4.892 4.550 0.010 0.000 0.293 211 Y C 0.852 176.752 175.900 -0.001 0.000 1.062 211 Y CA -0.331 57.764 58.100 -0.008 0.000 1.247 211 Y CB 0.938 39.379 38.460 -0.032 0.000 1.200 211 Y HN 0.306 nan 8.280 nan 0.000 0.552 212 G N -0.099 108.751 108.800 0.084 0.000 2.148 212 G HA2 -0.250 3.716 3.960 0.011 0.000 0.254 212 G HA3 -0.250 3.716 3.960 0.011 0.000 0.254 212 G C -0.293 174.650 174.900 0.071 0.000 0.981 212 G CA 0.151 45.291 45.100 0.067 0.000 0.670 212 G HN 0.321 nan 8.290 nan 0.000 0.528 213 D N 0.869 121.323 120.400 0.090 0.000 2.217 213 D HA 0.517 5.164 4.640 0.011 0.000 0.248 213 D C -2.134 174.233 176.300 0.112 0.000 1.008 213 D CA -1.346 52.713 54.000 0.098 0.000 0.914 213 D CB 1.816 42.684 40.800 0.112 0.000 1.182 213 D HN 0.129 nan 8.370 nan 0.000 0.451 214 P HA 0.135 nan 4.420 nan 0.000 0.275 214 P C -0.214 177.203 177.300 0.195 0.000 1.228 214 P CA -0.236 62.965 63.100 0.170 0.000 0.786 214 P CB 0.827 32.633 31.700 0.176 0.000 0.927 215 D N -1.059 119.503 120.400 0.270 0.000 2.501 215 D HA 0.103 4.750 4.640 0.011 0.000 0.224 215 D C 0.002 176.627 176.300 0.542 0.000 1.202 215 D CA 0.054 54.258 54.000 0.341 0.000 0.829 215 D CB -0.298 40.728 40.800 0.377 0.000 1.023 215 D HN 0.407 nan 8.370 nan 0.000 0.499 216 H N -0.729 118.517 119.070 0.294 0.000 3.085 216 H HA 0.049 4.611 4.556 0.011 0.000 0.356 216 H C -0.750 174.705 175.328 0.212 0.000 1.178 216 H CA -0.584 55.596 56.048 0.220 0.000 1.214 216 H CB 1.257 31.010 29.762 -0.016 0.000 1.881 216 H HN -0.161 nan 8.280 nan 0.000 0.538 217 Y N 3.282 123.436 120.300 -0.243 0.000 2.256 217 Y HA -0.275 4.281 4.550 0.011 0.000 0.288 217 Y C 2.512 178.480 175.900 0.113 0.000 1.155 217 Y CA 2.542 60.648 58.100 0.011 0.000 1.203 217 Y CB 0.076 38.515 38.460 -0.035 0.000 0.980 217 Y HN 0.593 nan 8.280 nan 0.000 0.530 218 S N -0.922 114.976 115.700 0.331 0.000 2.474 218 S HA -0.146 4.330 4.470 0.011 0.000 0.235 218 S C 1.507 176.154 174.600 0.078 0.000 0.997 218 S CA 1.196 59.521 58.200 0.208 0.000 0.949 218 S CB -0.298 63.050 63.200 0.246 0.000 0.766 218 S HN 0.414 nan 8.310 nan 0.000 0.517 219 K N 1.530 121.996 120.400 0.112 0.000 2.437 219 K HA 0.225 4.551 4.320 0.011 0.000 0.205 219 K C 0.462 177.100 176.600 0.062 0.000 1.026 219 K CA -0.387 55.950 56.287 0.082 0.000 1.153 219 K CB 0.410 32.988 32.500 0.130 0.000 0.863 219 K HN 0.573 nan 8.250 nan 0.000 0.502 220 R N 0.173 120.654 120.500 -0.031 0.000 2.734 220 R HA -0.017 4.330 4.340 0.011 0.000 0.266 220 R C -0.607 175.702 176.300 0.014 0.000 1.044 220 R CA -0.331 55.746 56.100 -0.038 0.000 1.128 220 R CB 0.118 30.246 30.300 -0.287 0.000 1.010 220 R HN -0.015 nan 8.270 nan 0.000 0.461 221 Y N 2.077 122.349 120.300 -0.047 0.000 2.335 221 Y HA 0.106 4.662 4.550 0.010 0.000 0.331 221 Y C 0.644 176.505 175.900 -0.065 0.000 1.094 221 Y CA 0.338 58.417 58.100 -0.035 0.000 1.253 221 Y CB 1.363 39.825 38.460 0.002 0.000 1.203 221 Y HN 0.852 nan 8.280 nan 0.000 0.508 222 T N 1.467 115.644 114.554 -0.627 0.000 3.084 222 T HA 0.399 4.755 4.350 0.011 0.000 0.270 222 T C 0.756 175.075 174.700 -0.636 0.000 1.008 222 T CA 0.109 61.904 62.100 -0.508 0.000 0.900 222 T CB -0.352 68.340 68.868 -0.294 0.000 1.084 222 T HN 0.743 nan 8.240 nan 0.000 0.538 223 G N 1.386 109.451 108.800 -1.226 0.000 2.508 223 G HA2 0.415 4.381 3.960 0.011 0.000 0.278 223 G HA3 0.415 4.381 3.960 0.011 0.000 0.278 223 G C 0.909 175.638 174.900 -0.285 0.000 1.389 223 G CA 0.205 44.909 45.100 -0.659 0.000 1.050 223 G HN 0.356 nan 8.290 nan 0.000 0.522 224 T N -4.360 110.198 114.554 0.006 0.000 3.023 224 T HA 0.430 4.787 4.350 0.011 0.000 0.253 224 T C 1.230 176.029 174.700 0.165 0.000 1.038 224 T CA 1.019 63.161 62.100 0.071 0.000 0.962 224 T CB -0.361 68.526 68.868 0.032 0.000 1.018 224 T HN 0.951 nan 8.240 nan 0.000 0.521 225 Q N 1.423 121.385 119.800 0.270 0.000 2.524 225 Q HA 0.353 4.699 4.340 0.011 0.000 0.246 225 Q C 0.562 176.661 176.000 0.166 0.000 1.063 225 Q CA 0.414 56.328 55.803 0.185 0.000 0.945 225 Q CB -0.800 28.018 28.738 0.133 0.000 1.292 225 Q HN 0.560 nan 8.270 nan 0.000 0.518 226 D N 0.292 120.754 120.400 0.104 0.000 2.708 226 D HA -0.219 4.428 4.640 0.011 0.000 0.236 226 D C -0.445 175.910 176.300 0.091 0.000 1.146 226 D CA 1.430 55.498 54.000 0.113 0.000 0.662 226 D CB -1.714 39.143 40.800 0.095 0.000 1.059 226 D HN 0.867 nan 8.370 nan 0.000 0.428 227 N N -1.286 117.462 118.700 0.080 0.000 2.721 227 N HA -0.177 4.569 4.740 0.011 0.000 0.249 227 N C 0.935 176.459 175.510 0.023 0.000 1.072 227 N CA 1.870 54.941 53.050 0.034 0.000 0.710 227 N CB -1.591 36.876 38.487 -0.032 0.000 0.993 227 N HN 1.212 nan 8.380 nan 0.000 0.547 228 G N -1.482 107.377 108.800 0.099 0.000 2.171 228 G HA2 0.087 4.053 3.960 0.011 0.000 0.238 228 G HA3 0.087 4.053 3.960 0.011 0.000 0.238 228 G C 0.802 175.814 174.900 0.187 0.000 1.039 228 G CA 0.748 45.912 45.100 0.107 0.000 0.759 228 G HN 1.576 nan 8.290 nan 0.000 0.501 229 G N -2.180 106.773 108.800 0.256 0.000 2.212 229 G HA2 -0.020 3.946 3.960 0.011 0.000 0.255 229 G HA3 -0.020 3.946 3.960 0.011 0.000 0.255 229 G C 1.675 176.625 174.900 0.083 0.000 1.062 229 G CA 1.428 46.651 45.100 0.205 0.000 0.815 229 G HN 2.150 nan 8.290 nan 0.000 0.497 230 V N -3.446 116.447 119.914 -0.036 0.000 2.490 230 V HA -0.099 4.028 4.120 0.011 0.000 0.250 230 V C 2.019 178.016 176.094 -0.163 0.000 1.061 230 V CA 2.528 64.719 62.300 -0.181 0.000 1.064 230 V CB -0.706 30.785 31.823 -0.555 0.000 0.670 230 V HN 0.512 nan 8.190 nan 0.000 0.461 231 H N -0.711 118.391 119.070 0.053 0.000 2.547 231 H HA 0.393 4.955 4.556 0.011 0.000 0.266 231 H C 1.776 177.149 175.328 0.075 0.000 0.988 231 H CA 1.121 57.225 56.048 0.094 0.000 1.147 231 H CB 0.171 29.984 29.762 0.086 0.000 1.365 231 H HN 0.438 nan 8.280 nan 0.000 0.589 232 I N -0.463 120.193 120.570 0.144 0.000 2.962 232 I HA -0.093 4.083 4.170 0.011 0.000 0.246 232 I C 1.456 177.662 176.117 0.148 0.000 1.091 232 I CA 0.156 61.519 61.300 0.104 0.000 1.469 232 I CB 0.074 38.074 38.000 0.000 0.000 1.324 232 I HN 0.105 nan 8.210 nan 0.000 0.461 233 N N 1.250 120.061 118.700 0.185 0.000 2.520 233 N HA -0.119 4.627 4.740 0.011 0.000 0.185 233 N C 1.894 177.591 175.510 0.311 0.000 1.068 233 N CA 1.425 54.640 53.050 0.275 0.000 0.911 233 N CB -0.278 38.390 38.487 0.301 0.000 0.961 233 N HN 0.375 nan 8.380 nan 0.000 0.446 234 S N -0.502 115.328 115.700 0.216 0.000 2.419 234 S HA -0.075 4.401 4.470 0.011 0.000 0.233 234 S C 2.138 176.809 174.600 0.118 0.000 1.016 234 S CA 1.082 59.381 58.200 0.166 0.000 0.974 234 S CB -0.862 62.424 63.200 0.142 0.000 0.786 234 S HN 0.318 nan 8.310 nan 0.000 0.492 235 G N 1.991 110.870 108.800 0.131 0.000 2.475 235 G HA2 -0.137 3.829 3.960 0.011 0.000 0.220 235 G HA3 -0.137 3.829 3.960 0.011 0.000 0.220 235 G C 1.321 176.264 174.900 0.072 0.000 1.125 235 G CA 1.033 46.193 45.100 0.099 0.000 0.755 235 G HN 0.603 nan 8.290 nan 0.000 0.565 236 I N 0.588 121.217 120.570 0.100 0.000 2.226 236 I HA -0.126 4.051 4.170 0.011 0.000 0.245 236 I C 2.374 178.438 176.117 -0.090 0.000 1.100 236 I CA 0.585 61.920 61.300 0.060 0.000 1.374 236 I CB -0.059 38.048 38.000 0.179 0.000 1.057 236 I HN 0.080 nan 8.210 nan 0.000 0.413 237 I N 0.445 120.917 120.570 -0.163 0.000 2.406 237 I HA -0.160 4.016 4.170 0.011 0.000 0.249 237 I C 2.115 178.165 176.117 -0.111 0.000 1.122 237 I CA 1.189 62.382 61.300 -0.178 0.000 1.431 237 I CB -1.564 36.340 38.000 -0.160 0.000 1.087 237 I HN 0.264 nan 8.210 nan 0.000 0.424 238 N N 1.470 120.139 118.700 -0.052 0.000 2.104 238 N HA -0.225 4.521 4.740 0.011 0.000 0.190 238 N C 1.831 177.297 175.510 -0.073 0.000 1.024 238 N CA 1.214 54.245 53.050 -0.032 0.000 0.853 238 N CB -0.285 38.221 38.487 0.032 0.000 1.008 238 N HN 0.249 nan 8.380 nan 0.000 0.424 239 K N 1.154 121.494 120.400 -0.099 0.000 2.057 239 K HA 0.055 4.382 4.320 0.011 0.000 0.207 239 K C 1.787 178.265 176.600 -0.204 0.000 1.049 239 K CA 1.337 57.529 56.287 -0.159 0.000 0.931 239 K CB -0.572 31.816 32.500 -0.187 0.000 0.714 239 K HN 0.115 nan 8.250 nan 0.000 0.440 240 A N 0.474 123.137 122.820 -0.262 0.000 1.902 240 A HA -0.056 4.271 4.320 0.011 0.000 0.217 240 A C 2.377 179.750 177.584 -0.352 0.000 1.181 240 A CA 2.061 53.857 52.037 -0.402 0.000 0.623 240 A CB -1.084 17.459 19.000 -0.762 0.000 0.818 240 A HN 0.434 nan 8.150 nan 0.000 0.443 241 A N -1.468 121.164 122.820 -0.314 0.000 1.898 241 A HA -0.085 4.241 4.320 0.011 0.000 0.216 241 A C 2.127 179.504 177.584 -0.346 0.000 1.181 241 A CA 1.627 53.435 52.037 -0.381 0.000 0.620 241 A CB -0.889 17.806 19.000 -0.508 0.000 0.819 241 A HN 0.746 nan 8.150 nan 0.000 0.442 242 Y N 0.644 120.663 120.300 -0.468 0.000 2.081 242 Y HA -0.246 4.312 4.550 0.013 0.000 0.280 242 Y C 1.972 177.496 175.900 -0.627 0.000 1.163 242 Y CA 2.124 59.742 58.100 -0.803 0.000 1.135 242 Y CB -0.365 37.686 38.460 -0.681 0.000 0.970 242 Y HN 0.223 nan 8.280 nan 0.000 0.498 243 L N -0.467 120.490 121.223 -0.443 0.000 2.046 243 L HA -0.234 4.113 4.340 0.011 0.000 0.208 243 L C 2.484 179.130 176.870 -0.372 0.000 1.077 243 L CA 1.519 56.115 54.840 -0.408 0.000 0.747 243 L CB -0.582 41.340 42.059 -0.227 0.000 0.896 243 L HN 0.293 nan 8.230 nan 0.000 0.432 244 I N -0.955 119.437 120.570 -0.297 0.000 2.208 244 I HA -0.351 3.825 4.170 0.011 0.000 0.245 244 I C 2.830 178.806 176.117 -0.236 0.000 1.097 244 I CA 1.566 62.749 61.300 -0.195 0.000 1.363 244 I CB -0.268 37.681 38.000 -0.085 0.000 1.051 244 I HN 0.221 nan 8.210 nan 0.000 0.413 245 S N -0.214 115.283 115.700 -0.338 0.000 2.345 245 S HA -0.137 4.340 4.470 0.011 0.000 0.219 245 S C 1.928 176.297 174.600 -0.386 0.000 1.031 245 S CA 1.116 59.136 58.200 -0.300 0.000 0.984 245 S CB 0.050 63.111 63.200 -0.232 0.000 0.874 245 S HN 0.356 nan 8.310 nan 0.000 0.451 246 Q N 0.261 119.647 119.800 -0.689 0.000 2.378 246 Q HA 0.328 4.674 4.340 0.011 0.000 0.216 246 Q C 1.255 176.960 176.000 -0.490 0.000 0.892 246 Q CA 0.625 56.032 55.803 -0.660 0.000 0.931 246 Q CB -0.002 28.057 28.738 -1.130 0.000 1.086 246 Q HN 0.615 nan 8.270 nan 0.000 0.528 247 G N 0.069 108.593 108.800 -0.461 0.000 2.796 247 G HA2 0.123 4.089 3.960 0.011 0.000 0.226 247 G HA3 0.123 4.089 3.960 0.011 0.000 0.226 247 G C 0.097 174.863 174.900 -0.225 0.000 1.381 247 G CA 0.014 44.949 45.100 -0.275 0.000 0.867 247 G HN 0.787 nan 8.290 nan 0.000 0.552 248 G N -2.888 105.843 108.800 -0.115 0.000 2.369 248 G HA2 0.618 4.585 3.960 0.011 0.000 0.307 248 G HA3 0.618 4.585 3.960 0.011 0.000 0.307 248 G C -0.743 174.151 174.900 -0.010 0.000 1.327 248 G CA 0.533 45.603 45.100 -0.051 0.000 0.963 248 G HN 1.783 nan 8.290 nan 0.000 0.590 249 T N 0.396 114.962 114.554 0.019 0.000 2.786 249 T HA 0.617 4.973 4.350 0.011 0.000 0.283 249 T C -1.023 173.731 174.700 0.090 0.000 0.992 249 T CA -0.238 61.890 62.100 0.046 0.000 0.954 249 T CB 1.243 70.122 68.868 0.019 0.000 0.934 249 T HN 0.829 nan 8.240 nan 0.000 0.440 250 H N 1.956 121.022 119.070 -0.007 0.000 2.744 250 H HA 0.345 4.907 4.556 0.011 0.000 0.339 250 H C -0.719 174.659 175.328 0.084 0.000 1.004 250 H CA -1.019 55.012 56.048 -0.029 0.000 1.257 250 H CB 0.208 29.987 29.762 0.029 0.000 1.552 250 H HN 0.660 nan 8.280 nan 0.000 0.522 251 Y N 3.242 123.384 120.300 -0.263 0.000 3.152 251 Y HA -0.262 4.294 4.550 0.010 0.000 0.212 251 Y C 1.671 177.516 175.900 -0.092 0.000 1.198 251 Y CA 1.824 59.794 58.100 -0.218 0.000 1.220 251 Y CB -1.516 36.753 38.460 -0.319 0.000 1.326 251 Y HN 1.106 nan 8.280 nan 0.000 0.562 252 G N -2.289 106.539 108.800 0.047 0.000 2.176 252 G HA2 -0.241 3.725 3.960 0.011 0.000 0.253 252 G HA3 -0.241 3.725 3.960 0.011 0.000 0.253 252 G C -0.136 174.799 174.900 0.059 0.000 0.979 252 G CA -0.057 45.071 45.100 0.046 0.000 0.641 252 G HN 0.631 nan 8.290 nan 0.000 0.530 253 V N 1.744 121.710 119.914 0.088 0.000 2.370 253 V HA 0.634 4.761 4.120 0.011 0.000 0.283 253 V C 0.494 176.633 176.094 0.075 0.000 1.023 253 V CA -0.253 62.099 62.300 0.086 0.000 0.857 253 V CB 1.647 33.541 31.823 0.119 0.000 0.985 253 V HN 0.318 nan 8.190 nan 0.000 0.443 254 S N 3.843 119.569 115.700 0.044 0.000 2.554 254 S HA 0.666 5.142 4.470 0.011 0.000 0.278 254 S C -0.287 174.320 174.600 0.011 0.000 1.242 254 S CA -0.511 57.703 58.200 0.023 0.000 1.051 254 S CB 1.665 64.871 63.200 0.009 0.000 0.986 254 S HN 0.480 nan 8.310 nan 0.000 0.502 255 V N 3.283 123.190 119.914 -0.012 0.000 2.531 255 V HA 0.348 4.475 4.120 0.011 0.000 0.301 255 V C -0.341 175.715 176.094 -0.064 0.000 1.034 255 V CA -0.817 61.461 62.300 -0.037 0.000 0.865 255 V CB 1.874 33.661 31.823 -0.061 0.000 0.995 255 V HN 0.669 nan 8.190 nan 0.000 0.424 256 V N 4.082 123.961 119.914 -0.059 0.000 2.432 256 V HA 0.458 4.584 4.120 0.011 0.000 0.271 256 V C 1.127 177.159 176.094 -0.103 0.000 1.046 256 V CA -0.020 62.237 62.300 -0.073 0.000 0.945 256 V CB 1.190 32.980 31.823 -0.055 0.000 0.992 256 V HN 1.000 nan 8.190 nan 0.000 0.471 257 G N 4.114 112.834 108.800 -0.133 0.000 2.483 257 G HA2 0.417 4.383 3.960 0.011 0.000 0.248 257 G HA3 0.417 4.383 3.960 0.011 0.000 0.248 257 G C 0.549 175.368 174.900 -0.135 0.000 1.248 257 G CA -0.311 44.687 45.100 -0.170 0.000 0.838 257 G HN 0.983 nan 8.290 nan 0.000 0.566 258 I N -0.585 119.904 120.570 -0.135 0.000 4.154 258 I HA 0.549 4.725 4.170 0.011 0.000 0.334 258 I C 0.788 176.843 176.117 -0.104 0.000 1.371 258 I CA -0.004 61.223 61.300 -0.121 0.000 1.110 258 I CB -0.070 37.848 38.000 -0.137 0.000 1.085 258 I HN 0.943 nan 8.210 nan 0.000 0.398 259 G N 2.083 110.819 108.800 -0.107 0.000 2.690 259 G HA2 -0.182 3.785 3.960 0.011 0.000 0.686 259 G HA3 -0.182 3.785 3.960 0.011 0.000 0.686 259 G C 0.068 174.939 174.900 -0.048 0.000 1.277 259 G CA -0.283 44.769 45.100 -0.079 0.000 0.799 259 G HN 0.339 nan 8.290 nan 0.000 0.613 260 R N 0.005 120.477 120.500 -0.047 0.000 2.115 260 R HA 0.014 4.361 4.340 0.011 0.000 0.226 260 R C 2.138 178.450 176.300 0.020 0.000 1.100 260 R CA 1.519 57.600 56.100 -0.032 0.000 0.980 260 R CB -0.166 30.035 30.300 -0.165 0.000 0.875 260 R HN 0.658 nan 8.270 nan 0.000 0.445 261 D N 0.945 121.363 120.400 0.030 0.000 2.097 261 D HA -0.144 4.502 4.640 0.011 0.000 0.195 261 D C 1.561 177.935 176.300 0.125 0.000 0.989 261 D CA 1.357 55.402 54.000 0.074 0.000 0.827 261 D CB 0.241 41.073 40.800 0.052 0.000 0.966 261 D HN 0.052 nan 8.370 nan 0.000 0.456 262 K N -0.440 120.017 120.400 0.095 0.000 2.097 262 K HA -0.085 4.242 4.320 0.011 0.000 0.205 262 K C 2.061 178.779 176.600 0.197 0.000 1.050 262 K CA 0.536 56.914 56.287 0.151 0.000 0.938 262 K CB -0.177 32.321 32.500 -0.003 0.000 0.718 262 K HN 0.165 nan 8.250 nan 0.000 0.442 263 L N 0.986 122.283 121.223 0.124 0.000 2.012 263 L HA -0.125 4.222 4.340 0.011 0.000 0.210 263 L C 2.103 179.107 176.870 0.223 0.000 1.073 263 L CA 2.203 57.121 54.840 0.130 0.000 0.748 263 L CB -1.005 41.047 42.059 -0.012 0.000 0.891 263 L HN 0.174 nan 8.230 nan 0.000 0.431 264 G N -1.006 107.928 108.800 0.223 0.000 2.422 264 G HA2 -0.235 3.731 3.960 0.011 0.000 0.218 264 G HA3 -0.235 3.731 3.960 0.011 0.000 0.218 264 G C 1.673 176.934 174.900 0.601 0.000 1.146 264 G CA 0.763 46.114 45.100 0.419 0.000 0.769 264 G HN 0.424 nan 8.290 nan 0.000 0.547 265 K N -0.206 120.471 120.400 0.463 0.000 2.097 265 K HA 0.058 4.384 4.320 0.011 0.000 0.206 265 K C 2.416 179.270 176.600 0.423 0.000 1.049 265 K CA 0.822 57.372 56.287 0.439 0.000 0.933 265 K CB -0.187 32.513 32.500 0.333 0.000 0.717 265 K HN 0.336 nan 8.250 nan 0.000 0.442 266 I N -0.198 120.629 120.570 0.429 0.000 2.286 266 I HA -0.225 3.952 4.170 0.011 0.000 0.245 266 I C 1.857 178.196 176.117 0.369 0.000 1.104 266 I CA 1.153 62.680 61.300 0.378 0.000 1.397 266 I CB -0.117 38.121 38.000 0.397 0.000 1.072 266 I HN 0.008 nan 8.210 nan 0.000 0.417 267 F N -0.457 119.657 119.950 0.273 0.000 2.367 267 F HA -0.162 4.370 4.527 0.009 0.000 0.298 267 F C 2.351 178.380 175.800 0.381 0.000 1.094 267 F CA 1.006 59.176 58.000 0.283 0.000 1.409 267 F CB -0.690 38.421 39.000 0.185 0.000 1.064 267 F HN 0.022 nan 8.300 nan 0.000 0.528 268 Y N 0.781 121.376 120.300 0.493 0.000 2.200 268 Y HA -0.205 4.352 4.550 0.011 0.000 0.290 268 Y C 2.716 178.664 175.900 0.081 0.000 1.137 268 Y CA 1.778 59.973 58.100 0.158 0.000 1.163 268 Y CB -0.349 37.976 38.460 -0.225 0.000 0.988 268 Y HN -0.070 nan 8.280 nan 0.000 0.518 269 R N 0.138 120.741 120.500 0.172 0.000 2.073 269 R HA -0.140 4.207 4.340 0.011 0.000 0.234 269 R C 2.374 178.684 176.300 0.017 0.000 1.134 269 R CA 1.398 57.532 56.100 0.056 0.000 0.952 269 R CB -0.586 29.805 30.300 0.152 0.000 0.850 269 R HN 0.399 nan 8.270 nan 0.000 0.433 270 A N 0.891 123.756 122.820 0.076 0.000 1.902 270 A HA -0.157 4.170 4.320 0.011 0.000 0.217 270 A C 2.032 179.616 177.584 -0.001 0.000 1.181 270 A CA 1.267 53.350 52.037 0.076 0.000 0.623 270 A CB -0.630 18.312 19.000 -0.097 0.000 0.818 270 A HN 0.390 nan 8.150 nan 0.000 0.443 271 L N 0.395 121.594 121.223 -0.041 0.000 2.046 271 L HA -0.131 4.216 4.340 0.011 0.000 0.208 271 L C 2.567 179.324 176.870 -0.189 0.000 1.077 271 L CA 2.881 57.675 54.840 -0.077 0.000 0.747 271 L CB -0.602 41.424 42.059 -0.054 0.000 0.896 271 L HN 0.568 nan 8.230 nan 0.000 0.432 272 T N -5.353 109.002 114.554 -0.331 0.000 3.037 272 T HA 0.187 4.543 4.350 0.011 0.000 0.251 272 T C 1.576 176.115 174.700 -0.268 0.000 1.079 272 T CA 0.808 62.700 62.100 -0.347 0.000 1.067 272 T CB 0.042 68.582 68.868 -0.548 0.000 0.948 272 T HN 0.391 nan 8.240 nan 0.000 0.496 273 Q N -0.555 119.065 119.800 -0.301 0.000 2.322 273 Q HA 0.445 4.792 4.340 0.011 0.000 0.250 273 Q C 1.373 177.034 176.000 -0.565 0.000 0.853 273 Q CA -0.067 55.449 55.803 -0.478 0.000 0.951 273 Q CB -0.240 28.083 28.738 -0.691 0.000 1.114 273 Q HN 0.745 nan 8.270 nan 0.000 0.523 274 Y N -0.953 119.298 120.300 -0.083 0.000 2.652 274 Y HA 0.425 4.981 4.550 0.009 0.000 0.274 274 Y C 0.796 176.657 175.900 -0.065 0.000 1.148 274 Y CA -0.706 57.351 58.100 -0.072 0.000 1.219 274 Y CB 0.804 39.214 38.460 -0.084 0.000 1.337 274 Y HN 0.150 nan 8.280 nan 0.000 0.490 275 L N 1.396 122.664 121.223 0.075 0.000 2.452 275 L HA 0.322 4.668 4.340 0.011 0.000 0.267 275 L C 0.692 177.575 176.870 0.022 0.000 1.188 275 L CA 0.013 54.877 54.840 0.041 0.000 0.821 275 L CB 0.739 42.818 42.059 0.033 0.000 1.102 275 L HN 0.174 nan 8.230 nan 0.000 0.470 276 T N -1.838 112.732 114.554 0.027 0.000 2.888 276 T HA 0.427 4.784 4.350 0.011 0.000 0.288 276 T C -2.231 172.485 174.700 0.027 0.000 1.063 276 T CA -1.909 60.202 62.100 0.018 0.000 1.010 276 T CB 1.837 70.714 68.868 0.015 0.000 1.214 276 T HN 0.223 nan 8.240 nan 0.000 0.533 277 P HA -0.049 nan 4.420 nan 0.000 0.217 277 P C 1.158 178.482 177.300 0.040 0.000 1.148 277 P CA 1.463 64.582 63.100 0.032 0.000 0.828 277 P CB -0.122 31.590 31.700 0.021 0.000 0.783 278 T N -6.014 108.559 114.554 0.032 0.000 3.215 278 T HA 0.260 4.617 4.350 0.011 0.000 0.271 278 T C 0.503 175.224 174.700 0.035 0.000 1.012 278 T CA -0.409 61.710 62.100 0.031 0.000 0.899 278 T CB -0.708 68.171 68.868 0.018 0.000 1.089 278 T HN -0.203 nan 8.240 nan 0.000 0.552 279 S N 3.986 119.713 115.700 0.046 0.000 2.558 279 S HA 0.226 4.702 4.470 0.011 0.000 0.293 279 S C 0.660 175.307 174.600 0.079 0.000 1.292 279 S CA -0.403 57.828 58.200 0.052 0.000 1.063 279 S CB 0.034 63.268 63.200 0.057 0.000 0.831 279 S HN 0.884 nan 8.310 nan 0.000 0.499 280 N N 1.362 120.104 118.700 0.070 0.000 2.604 280 N HA 0.376 5.122 4.740 0.011 0.000 0.297 280 N C 0.437 176.084 175.510 0.229 0.000 1.266 280 N CA -0.863 52.246 53.050 0.100 0.000 0.961 280 N CB -0.193 38.306 38.487 0.020 0.000 1.166 280 N HN 0.278 nan 8.380 nan 0.000 0.601 281 F N -0.510 119.461 119.950 0.035 0.000 2.134 281 F HA -0.088 4.446 4.527 0.012 0.000 0.299 281 F C 2.691 178.437 175.800 -0.091 0.000 1.097 281 F CA 1.084 59.101 58.000 0.027 0.000 1.264 281 F CB -1.259 37.789 39.000 0.080 0.000 1.001 281 F HN 0.609 nan 8.300 nan 0.000 0.479 282 S N -0.539 115.203 115.700 0.069 0.000 2.382 282 S HA -0.208 4.269 4.470 0.011 0.000 0.228 282 S C 1.935 176.463 174.600 -0.121 0.000 1.027 282 S CA 1.293 59.444 58.200 -0.081 0.000 0.991 282 S CB -0.209 62.935 63.200 -0.093 0.000 0.823 282 S HN 0.498 nan 8.310 nan 0.000 0.469 283 Q N -0.117 119.648 119.800 -0.059 0.000 2.172 283 Q HA -0.016 4.330 4.340 0.011 0.000 0.200 283 Q C 2.146 178.068 176.000 -0.130 0.000 0.964 283 Q CA 1.235 56.988 55.803 -0.082 0.000 0.855 283 Q CB -0.253 28.468 28.738 -0.027 0.000 0.918 283 Q HN 0.515 nan 8.270 nan 0.000 0.444 284 L N 1.008 122.169 121.223 -0.104 0.000 2.046 284 L HA -0.180 4.167 4.340 0.011 0.000 0.208 284 L C 2.329 178.923 176.870 -0.461 0.000 1.077 284 L CA 1.757 56.488 54.840 -0.180 0.000 0.747 284 L CB -0.414 41.617 42.059 -0.047 0.000 0.896 284 L HN 0.047 nan 8.230 nan 0.000 0.432 285 R N -0.283 119.818 120.500 -0.664 0.000 2.083 285 R HA -0.192 4.154 4.340 0.011 0.000 0.237 285 R C 2.164 178.099 176.300 -0.608 0.000 1.137 285 R CA 1.655 57.089 56.100 -1.110 0.000 0.951 285 R CB -0.532 29.230 30.300 -0.896 0.000 0.851 285 R HN 0.502 nan 8.270 nan 0.000 0.434 286 A N 0.694 123.278 122.820 -0.392 0.000 1.908 286 A HA -0.128 4.198 4.320 0.011 0.000 0.218 286 A C 2.380 179.756 177.584 -0.346 0.000 1.181 286 A CA 1.838 53.694 52.037 -0.303 0.000 0.627 286 A CB -0.814 18.051 19.000 -0.224 0.000 0.818 286 A HN 0.590 nan 8.150 nan 0.000 0.445 287 A N -0.478 122.141 122.820 -0.334 0.000 1.930 287 A HA 0.250 4.577 4.320 0.011 0.000 0.217 287 A C 2.444 179.833 177.584 -0.325 0.000 1.175 287 A CA 1.846 53.675 52.037 -0.347 0.000 0.627 287 A CB -0.812 18.097 19.000 -0.152 0.000 0.815 287 A HN 0.999 nan 8.150 nan 0.000 0.443 288 A N -0.667 121.948 122.820 -0.341 0.000 1.929 288 A HA 0.111 4.437 4.320 0.011 0.000 0.216 288 A C 2.190 179.689 177.584 -0.141 0.000 1.176 288 A CA 1.475 53.352 52.037 -0.266 0.000 0.628 288 A CB -0.736 18.083 19.000 -0.301 0.000 0.816 288 A HN 0.308 nan 8.150 nan 0.000 0.444 289 V N -0.141 119.659 119.914 -0.190 0.000 2.295 289 V HA -0.276 3.851 4.120 0.011 0.000 0.246 289 V C 2.762 178.779 176.094 -0.127 0.000 1.049 289 V CA 2.377 64.607 62.300 -0.116 0.000 1.024 289 V CB -0.692 31.046 31.823 -0.141 0.000 0.648 289 V HN 0.662 nan 8.190 nan 0.000 0.447 290 Q N 0.412 120.062 119.800 -0.250 0.000 2.096 290 Q HA -0.166 4.181 4.340 0.011 0.000 0.204 290 Q C 2.342 178.239 176.000 -0.172 0.000 0.982 290 Q CA 2.315 57.939 55.803 -0.299 0.000 0.850 290 Q CB -0.533 27.819 28.738 -0.644 0.000 0.901 290 Q HN 0.638 nan 8.270 nan 0.000 0.422 291 S N -0.033 115.595 115.700 -0.121 0.000 2.368 291 S HA -0.141 4.336 4.470 0.011 0.000 0.225 291 S C 1.892 176.545 174.600 0.088 0.000 1.030 291 S CA 1.037 59.298 58.200 0.101 0.000 0.999 291 S CB -0.536 62.748 63.200 0.139 0.000 0.844 291 S HN 0.590 nan 8.310 nan 0.000 0.459 292 A N 1.136 124.013 122.820 0.095 0.000 1.968 292 A HA -0.049 4.277 4.320 0.011 0.000 0.217 292 A C 2.274 179.950 177.584 0.153 0.000 1.169 292 A CA 1.712 53.872 52.037 0.205 0.000 0.638 292 A CB -1.041 18.089 19.000 0.216 0.000 0.812 292 A HN 0.463 nan 8.150 nan 0.000 0.446 293 T N 0.340 114.931 114.554 0.062 0.000 2.777 293 T HA -0.104 4.252 4.350 0.011 0.000 0.266 293 T C 1.446 176.159 174.700 0.021 0.000 1.040 293 T CA 1.454 63.579 62.100 0.041 0.000 1.141 293 T CB -0.380 68.487 68.868 -0.002 0.000 0.868 293 T HN 0.451 nan 8.240 nan 0.000 0.444 294 D N 1.159 121.568 120.400 0.015 0.000 2.123 294 D HA -0.035 4.611 4.640 0.011 0.000 0.196 294 D C 2.035 178.287 176.300 -0.080 0.000 0.992 294 D CA 0.918 54.920 54.000 0.004 0.000 0.833 294 D CB -0.321 40.518 40.800 0.065 0.000 0.954 294 D HN 0.309 nan 8.370 nan 0.000 0.455 295 L N -1.332 119.780 121.223 -0.185 0.000 2.127 295 L HA -0.080 4.266 4.340 0.011 0.000 0.203 295 L C 1.332 177.784 176.870 -0.696 0.000 1.080 295 L CA 0.837 55.356 54.840 -0.535 0.000 0.768 295 L CB 0.009 41.560 42.059 -0.847 0.000 0.924 295 L HN 0.066 nan 8.230 nan 0.000 0.444 296 Y N -0.912 119.413 120.300 0.043 0.000 2.527 296 Y HA 0.501 5.052 4.550 0.002 0.000 0.247 296 Y C 0.891 176.806 175.900 0.024 0.000 1.138 296 Y CA -0.135 57.984 58.100 0.033 0.000 1.228 296 Y CB 0.566 39.047 38.460 0.035 0.000 1.252 296 Y HN 0.049 nan 8.280 nan 0.000 0.531 297 G N 0.589 109.457 108.800 0.112 0.000 2.788 297 G HA2 -0.184 3.783 3.960 0.011 0.000 0.686 297 G HA3 -0.184 3.783 3.960 0.011 0.000 0.686 297 G C 0.697 175.643 174.900 0.076 0.000 1.147 297 G CA -0.120 45.027 45.100 0.079 0.000 0.755 297 G HN 0.413 nan 8.290 nan 0.000 0.634 298 S N -0.705 115.021 115.700 0.044 0.000 2.419 298 S HA -0.082 4.394 4.470 0.011 0.000 0.233 298 S C 2.128 176.748 174.600 0.032 0.000 1.016 298 S CA 2.526 60.745 58.200 0.031 0.000 0.974 298 S CB -0.243 62.965 63.200 0.013 0.000 0.786 298 S HN 2.332 nan 8.310 nan 0.000 0.492 299 T N 0.284 114.859 114.554 0.035 0.000 3.145 299 T HA 0.339 4.695 4.350 0.011 0.000 0.255 299 T C 0.605 175.324 174.700 0.033 0.000 1.039 299 T CA 0.063 62.180 62.100 0.028 0.000 0.928 299 T CB -0.373 68.507 68.868 0.021 0.000 1.029 299 T HN 0.502 nan 8.240 nan 0.000 0.554 300 S N 0.646 116.377 115.700 0.051 0.000 2.600 300 S HA 0.181 4.657 4.470 0.011 0.000 0.265 300 S C 1.316 175.925 174.600 0.016 0.000 1.325 300 S CA -0.476 57.751 58.200 0.046 0.000 1.002 300 S CB 1.288 64.548 63.200 0.099 0.000 0.921 300 S HN 0.247 nan 8.310 nan 0.000 0.554 301 Q N 0.832 120.623 119.800 -0.015 0.000 2.135 301 Q HA -0.160 4.186 4.340 0.011 0.000 0.204 301 Q C 1.658 177.631 176.000 -0.045 0.000 0.981 301 Q CA 2.216 57.998 55.803 -0.034 0.000 0.856 301 Q CB -0.602 28.103 28.738 -0.056 0.000 0.902 301 Q HN 0.886 nan 8.270 nan 0.000 0.425 302 E N -0.935 119.216 120.200 -0.081 0.000 2.038 302 E HA -0.143 4.213 4.350 0.011 0.000 0.195 302 E C 1.986 178.600 176.600 0.024 0.000 1.000 302 E CA 1.565 57.909 56.400 -0.094 0.000 0.803 302 E CB -0.344 29.193 29.700 -0.271 0.000 0.750 302 E HN 0.192 nan 8.360 nan 0.000 0.448 303 V N 0.984 120.936 119.914 0.063 0.000 2.287 303 V HA -0.313 3.813 4.120 0.011 0.000 0.248 303 V C 2.221 178.345 176.094 0.049 0.000 1.053 303 V CA 1.927 64.268 62.300 0.069 0.000 1.027 303 V CB -0.888 30.971 31.823 0.061 0.000 0.646 303 V HN 0.385 nan 8.190 nan 0.000 0.447 304 A N -0.625 122.213 122.820 0.030 0.000 1.908 304 A HA -0.219 4.108 4.320 0.011 0.000 0.218 304 A C 2.478 180.080 177.584 0.029 0.000 1.181 304 A CA 2.339 54.391 52.037 0.025 0.000 0.627 304 A CB -0.665 18.341 19.000 0.011 0.000 0.818 304 A HN 0.516 nan 8.150 nan 0.000 0.445 305 S N -0.543 115.167 115.700 0.017 0.000 2.368 305 S HA -0.100 4.376 4.470 0.011 0.000 0.224 305 S C 1.887 176.517 174.600 0.051 0.000 1.029 305 S CA 1.264 59.470 58.200 0.009 0.000 0.988 305 S CB -0.405 62.779 63.200 -0.027 0.000 0.838 305 S HN 0.349 nan 8.310 nan 0.000 0.462 306 V N 2.166 122.140 119.914 0.099 0.000 2.332 306 V HA -0.226 3.900 4.120 0.011 0.000 0.248 306 V C 2.249 178.506 176.094 0.271 0.000 1.055 306 V CA 1.683 64.111 62.300 0.213 0.000 1.038 306 V CB -0.560 31.395 31.823 0.221 0.000 0.651 306 V HN 0.444 nan 8.190 nan 0.000 0.450 307 K N -0.127 120.368 120.400 0.159 0.000 2.057 307 K HA -0.173 4.153 4.320 0.011 0.000 0.206 307 K C 2.598 179.283 176.600 0.142 0.000 1.050 307 K CA 1.593 57.968 56.287 0.147 0.000 0.935 307 K CB -0.436 32.106 32.500 0.070 0.000 0.715 307 K HN 0.593 nan 8.250 nan 0.000 0.439 308 Q N 1.027 120.881 119.800 0.090 0.000 2.135 308 Q HA -0.104 4.242 4.340 0.011 0.000 0.204 308 Q C 2.163 178.199 176.000 0.060 0.000 0.981 308 Q CA 1.898 57.740 55.803 0.066 0.000 0.856 308 Q CB -0.894 27.865 28.738 0.034 0.000 0.902 308 Q HN 0.484 nan 8.270 nan 0.000 0.425 309 A N -0.654 122.183 122.820 0.029 0.000 1.898 309 A HA 0.109 4.435 4.320 0.011 0.000 0.216 309 A C 2.094 179.600 177.584 -0.129 0.000 1.181 309 A CA 1.430 53.417 52.037 -0.083 0.000 0.620 309 A CB -0.452 18.435 19.000 -0.189 0.000 0.819 309 A HN 0.593 nan 8.150 nan 0.000 0.442 310 F N 0.518 120.483 119.950 0.025 0.000 2.146 310 F HA -0.114 4.418 4.527 0.009 0.000 0.298 310 F C 2.088 177.894 175.800 0.009 0.000 1.096 310 F CA 1.549 59.551 58.000 0.005 0.000 1.275 310 F CB -0.344 38.645 39.000 -0.018 0.000 1.008 310 F HN 0.180 nan 8.300 nan 0.000 0.480 311 D N 0.237 120.746 120.400 0.181 0.000 2.106 311 D HA -0.209 4.437 4.640 0.011 0.000 0.191 311 D C 2.352 178.736 176.300 0.140 0.000 0.997 311 D CA 1.594 55.670 54.000 0.126 0.000 0.834 311 D CB -0.716 40.146 40.800 0.103 0.000 0.956 311 D HN 0.204 nan 8.370 nan 0.000 0.448 312 A N 0.312 123.224 122.820 0.153 0.000 1.978 312 A HA -0.150 4.177 4.320 0.011 0.000 0.220 312 A C 2.091 179.898 177.584 0.371 0.000 1.170 312 A CA 1.879 54.071 52.037 0.258 0.000 0.636 312 A CB -0.493 18.671 19.000 0.273 0.000 0.810 312 A HN 0.273 nan 8.150 nan 0.000 0.448 313 V N -4.218 115.811 119.914 0.193 0.000 3.342 313 V HA 0.575 4.702 4.120 0.011 0.000 0.322 313 V C 1.127 177.027 176.094 -0.323 0.000 1.370 313 V CA 0.409 62.774 62.300 0.108 0.000 1.170 313 V CB -0.882 30.976 31.823 0.058 0.000 1.101 313 V HN 1.478 nan 8.190 nan 0.000 0.442 314 G N 0.093 108.742 108.800 -0.251 0.000 2.147 314 G HA2 -0.192 3.774 3.960 0.011 0.000 0.244 314 G HA3 -0.192 3.774 3.960 0.011 0.000 0.244 314 G C -0.050 174.763 174.900 -0.145 0.000 1.005 314 G CA 0.095 44.994 45.100 -0.335 0.000 0.713 314 G HN 0.885 nan 8.290 nan 0.000 0.515 315 V N 0.329 120.218 119.914 -0.041 0.000 2.328 315 V HA 0.794 4.921 4.120 0.011 0.000 0.278 315 V C 0.636 176.710 176.094 -0.033 0.000 1.021 315 V CA 0.333 62.596 62.300 -0.062 0.000 0.838 315 V CB 0.839 32.751 31.823 0.149 0.000 0.999 315 V HN 0.821 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.331 120.400 -0.116 0.000 2.780 316 K HA 0.000 4.326 4.320 0.011 0.000 0.191 316 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 316 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543