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 1y3g_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM 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 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 1 I CB 0.000 37.806 38.000 -0.323 0.000 1.214 2 T N 1.906 116.439 114.554 -0.036 0.000 2.767 2 T HA 0.833 5.183 4.350 -0.000 0.000 0.288 2 T C 0.139 174.830 174.700 -0.016 0.000 0.963 2 T CA 0.144 62.239 62.100 -0.010 0.000 1.019 2 T CB 1.059 69.923 68.868 -0.007 0.000 0.923 2 T HN 1.197 nan 8.240 nan 0.000 0.468 3 G N 1.801 110.605 108.800 0.008 0.000 2.494 3 G HA2 0.509 4.469 3.960 -0.000 0.000 0.308 3 G HA3 0.509 4.469 3.960 -0.000 0.000 0.308 3 G C -1.215 173.718 174.900 0.054 0.000 1.263 3 G CA -0.741 44.367 45.100 0.012 0.000 0.840 3 G HN 0.564 nan 8.290 nan 0.000 0.479 4 T N 1.413 116.026 114.554 0.099 0.000 2.767 4 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 4 T C 0.295 175.089 174.700 0.156 0.000 0.963 4 T CA -0.125 62.054 62.100 0.133 0.000 1.019 4 T CB 1.323 70.300 68.868 0.182 0.000 0.923 4 T HN 0.482 nan 8.240 nan 0.000 0.468 5 S N 2.694 118.460 115.700 0.110 0.000 2.531 5 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 5 S C 0.569 175.242 174.600 0.121 0.000 1.305 5 S CA -0.367 57.894 58.200 0.102 0.000 1.058 5 S CB 0.785 64.019 63.200 0.055 0.000 0.899 5 S HN 0.821 nan 8.310 nan 0.000 0.493 6 T N 1.731 116.371 114.554 0.144 0.000 2.647 6 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 6 T C -1.702 173.065 174.700 0.112 0.000 1.126 6 T CA -0.503 61.681 62.100 0.139 0.000 1.040 6 T CB 0.988 69.975 68.868 0.198 0.000 1.472 6 T HN 0.294 nan 8.240 nan 0.000 0.500 7 V N 1.411 121.377 119.914 0.086 0.000 2.577 7 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 7 V C 0.725 176.843 176.094 0.040 0.000 1.042 7 V CA -0.367 61.966 62.300 0.055 0.000 0.872 7 V CB 1.299 33.143 31.823 0.035 0.000 0.998 7 V HN 1.093 nan 8.190 nan 0.000 0.423 8 G N 2.045 110.869 108.800 0.040 0.000 2.601 8 G HA2 0.728 4.688 3.960 -0.000 0.000 0.317 8 G HA3 0.728 4.688 3.960 -0.000 0.000 0.317 8 G C -1.343 173.562 174.900 0.009 0.000 1.246 8 G CA -0.753 44.381 45.100 0.057 0.000 1.012 8 G HN 0.750 nan 8.290 nan 0.000 0.494 9 V N -0.740 119.189 119.914 0.025 0.000 2.841 9 V HA 0.951 5.071 4.120 -0.000 0.000 0.310 9 V C 0.127 176.018 176.094 -0.337 0.000 1.090 9 V CA 0.536 62.785 62.300 -0.085 0.000 0.930 9 V CB 1.715 33.555 31.823 0.029 0.000 1.014 9 V HN 1.524 nan 8.190 nan 0.000 0.425 10 G N 4.624 113.100 108.800 -0.539 0.000 2.663 10 G HA2 0.632 4.592 3.960 -0.000 0.000 0.299 10 G HA3 0.632 4.592 3.960 -0.000 0.000 0.299 10 G C -1.785 172.743 174.900 -0.619 0.000 1.372 10 G CA -0.991 43.584 45.100 -0.876 0.000 0.781 10 G HN 0.794 nan 8.290 nan 0.000 0.491 11 R N -0.642 119.596 120.500 -0.438 0.000 2.494 11 R HA 0.600 4.940 4.340 -0.000 0.000 0.305 11 R C 0.555 176.763 176.300 -0.152 0.000 0.959 11 R CA -0.209 55.805 56.100 -0.143 0.000 0.864 11 R CB 1.630 31.990 30.300 0.100 0.000 1.159 11 R HN 0.781 nan 8.270 nan 0.000 0.446 12 G N 0.769 109.474 108.800 -0.159 0.000 2.557 12 G HA2 0.155 4.115 3.960 -0.000 0.000 0.292 12 G HA3 0.155 4.115 3.960 -0.000 0.000 0.292 12 G C 0.930 175.784 174.900 -0.076 0.000 1.237 12 G CA -0.647 44.352 45.100 -0.168 0.000 0.978 12 G HN 0.430 nan 8.290 nan 0.000 0.498 13 V N 0.038 119.914 119.914 -0.062 0.000 2.380 13 V HA -0.172 3.948 4.120 -0.000 0.000 0.251 13 V C 2.510 178.614 176.094 0.017 0.000 1.063 13 V CA 1.527 63.822 62.300 -0.009 0.000 1.055 13 V CB -0.576 31.252 31.823 0.007 0.000 0.657 13 V HN 0.480 nan 8.190 nan 0.000 0.455 14 L N 0.031 121.263 121.223 0.014 0.000 2.612 14 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 14 L C 1.695 178.573 176.870 0.014 0.000 1.140 14 L CA 0.756 55.608 54.840 0.021 0.000 0.896 14 L CB -0.525 41.550 42.059 0.026 0.000 1.065 14 L HN 0.559 nan 8.230 nan 0.000 0.447 15 G N 0.535 109.342 108.800 0.011 0.000 2.159 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 15 G C -0.020 174.889 174.900 0.015 0.000 0.977 15 G CA 0.285 45.399 45.100 0.024 0.000 0.652 15 G HN 0.542 nan 8.290 nan 0.000 0.531 16 D N 0.101 120.491 120.400 -0.018 0.000 2.304 16 D HA 0.422 5.062 4.640 -0.000 0.000 0.247 16 D C 0.223 176.484 176.300 -0.065 0.000 1.089 16 D CA -0.322 53.654 54.000 -0.039 0.000 0.910 16 D CB 1.140 41.903 40.800 -0.062 0.000 1.199 16 D HN 0.432 nan 8.370 nan 0.000 0.426 17 Q N 0.703 120.478 119.800 -0.041 0.000 2.235 17 Q HA 0.316 4.656 4.340 -0.000 0.000 0.250 17 Q C -0.583 175.332 176.000 -0.141 0.000 0.909 17 Q CA -0.706 55.074 55.803 -0.039 0.000 0.910 17 Q CB 0.929 29.717 28.738 0.083 0.000 1.223 17 Q HN 0.600 nan 8.270 nan 0.000 0.432 18 K N 1.962 122.237 120.400 -0.207 0.000 2.575 18 K HA 0.394 4.714 4.320 -0.000 0.000 0.279 18 K C -1.386 175.098 176.600 -0.194 0.000 0.969 18 K CA -0.924 55.200 56.287 -0.272 0.000 0.868 18 K CB 0.909 33.045 32.500 -0.607 0.000 1.457 18 K HN 0.489 nan 8.250 nan 0.000 0.426 19 N N 1.690 120.333 118.700 -0.094 0.000 2.498 19 N HA 0.471 5.211 4.740 -0.000 0.000 0.287 19 N C -0.175 175.350 175.510 0.025 0.000 1.097 19 N CA -0.452 52.581 53.050 -0.028 0.000 0.973 19 N CB 1.181 39.680 38.487 0.020 0.000 1.153 19 N HN 0.572 nan 8.380 nan 0.000 0.472 20 I N -1.519 119.036 120.570 -0.025 0.000 2.730 20 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 20 I C -0.736 175.387 176.117 0.009 0.000 1.089 20 I CA -1.006 60.296 61.300 0.003 0.000 1.041 20 I CB 1.933 39.865 38.000 -0.113 0.000 1.235 20 I HN 0.188 nan 8.210 nan 0.000 0.423 21 N N 3.467 122.196 118.700 0.048 0.000 2.411 21 N HA 0.373 5.113 4.740 -0.000 0.000 0.259 21 N C -0.135 175.443 175.510 0.114 0.000 1.103 21 N CA -0.039 53.043 53.050 0.053 0.000 0.954 21 N CB 1.127 39.608 38.487 -0.010 0.000 1.085 21 N HN 0.790 nan 8.380 nan 0.000 0.485 22 T N -1.192 113.424 114.554 0.103 0.000 2.883 22 T HA 0.578 4.928 4.350 -0.000 0.000 0.284 22 T C -0.258 174.560 174.700 0.197 0.000 1.041 22 T CA -0.793 61.395 62.100 0.147 0.000 1.007 22 T CB 1.696 70.701 68.868 0.228 0.000 1.220 22 T HN 0.142 nan 8.240 nan 0.000 0.552 23 T N 1.501 116.212 114.554 0.262 0.000 2.841 23 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 23 T C -1.858 173.046 174.700 0.341 0.000 0.991 23 T CA -0.430 61.822 62.100 0.253 0.000 0.966 23 T CB 0.805 69.772 68.868 0.165 0.000 0.962 23 T HN 0.614 nan 8.240 nan 0.000 0.438 24 Y N 2.384 122.749 120.300 0.108 0.000 2.341 24 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 24 Y C 0.050 175.939 175.900 -0.017 0.000 0.997 24 Y CA -0.686 57.370 58.100 -0.074 0.000 1.149 24 Y CB 1.131 39.484 38.460 -0.179 0.000 1.171 24 Y HN 0.590 nan 8.280 nan 0.000 0.494 25 S N 4.604 119.933 115.700 -0.620 0.000 2.417 25 S HA 0.348 4.818 4.470 -0.000 0.000 0.189 25 S C 0.117 174.475 174.600 -0.404 0.000 1.005 25 S CA 0.297 58.202 58.200 -0.491 0.000 1.116 25 S CB -0.276 62.859 63.200 -0.107 0.000 1.343 25 S HN 1.014 nan 8.310 nan 0.000 0.406 26 T N 1.790 115.892 114.554 -0.752 0.000 13.097 26 T HA -0.260 4.090 4.350 -0.000 0.000 0.418 26 T C -0.004 174.429 174.700 -0.444 0.000 1.446 26 T CA 2.008 63.843 62.100 -0.441 0.000 2.371 26 T CB -1.387 67.363 68.868 -0.197 0.000 2.810 26 T HN 0.635 nan 8.240 nan 0.000 0.655 27 Y N -0.343 119.785 120.300 -0.286 0.000 2.568 27 Y HA 0.618 5.168 4.550 -0.000 0.000 0.327 27 Y C -0.132 175.525 175.900 -0.405 0.000 1.163 27 Y CA -1.105 56.798 58.100 -0.328 0.000 1.219 27 Y CB 0.818 38.947 38.460 -0.551 0.000 1.308 27 Y HN 0.245 nan 8.280 nan 0.000 0.503 28 Y N 0.899 121.267 120.300 0.113 0.000 2.367 28 Y HA 0.334 4.883 4.550 -0.000 0.000 0.342 28 Y C -1.031 174.904 175.900 0.058 0.000 0.979 28 Y CA -0.720 57.498 58.100 0.197 0.000 1.161 28 Y CB 0.167 38.779 38.460 0.254 0.000 1.155 28 Y HN 0.371 nan 8.280 nan 0.000 0.503 29 Y N 2.343 122.850 120.300 0.344 0.000 2.387 29 Y HA 0.361 4.911 4.550 -0.000 0.000 0.330 29 Y C 0.140 176.108 175.900 0.113 0.000 1.133 29 Y CA -1.142 57.098 58.100 0.233 0.000 1.152 29 Y CB 1.072 39.609 38.460 0.129 0.000 1.215 29 Y HN 0.408 nan 8.280 nan 0.000 0.466 30 L N 3.473 124.787 121.223 0.152 0.000 2.376 30 L HA 0.143 4.483 4.340 -0.000 0.000 0.250 30 L C -0.245 176.497 176.870 -0.213 0.000 1.335 30 L CA 0.383 54.995 54.840 -0.380 0.000 1.214 30 L CB -0.437 41.232 42.059 -0.651 0.000 1.395 30 L HN 0.576 nan 8.230 nan 0.000 0.424 31 Q N 1.741 121.516 119.800 -0.042 0.000 2.337 31 Q HA 0.161 4.501 4.340 -0.000 0.000 0.260 31 Q C -1.277 174.677 176.000 -0.077 0.000 0.982 31 Q CA -0.692 55.039 55.803 -0.120 0.000 0.734 31 Q CB 1.944 30.605 28.738 -0.130 0.000 1.272 31 Q HN 0.246 nan 8.270 nan 0.000 0.461 32 D N 3.128 123.445 120.400 -0.138 0.000 2.396 32 D HA 0.159 4.799 4.640 -0.000 0.000 0.225 32 D C -0.170 175.981 176.300 -0.248 0.000 1.121 32 D CA -0.092 53.810 54.000 -0.163 0.000 0.853 32 D CB 0.797 41.426 40.800 -0.284 0.000 1.043 32 D HN 0.650 nan 8.370 nan 0.000 0.500 33 N N 1.100 119.707 118.700 -0.155 0.000 2.412 33 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 33 N C 1.471 176.910 175.510 -0.119 0.000 1.101 33 N CA 0.487 53.459 53.050 -0.130 0.000 0.881 33 N CB 0.435 38.886 38.487 -0.060 0.000 0.969 33 N HN 0.454 nan 8.380 nan 0.000 0.459 34 T N -1.757 112.716 114.554 -0.136 0.000 3.085 34 T HA 0.096 4.446 4.350 -0.000 0.000 0.263 34 T C 0.726 175.312 174.700 -0.190 0.000 1.127 34 T CA 0.328 62.353 62.100 -0.124 0.000 1.103 34 T CB 0.088 68.896 68.868 -0.100 0.000 0.921 34 T HN 0.003 nan 8.240 nan 0.000 0.510 35 R N 0.886 121.195 120.500 -0.319 0.000 2.388 35 R HA 0.554 4.894 4.340 -0.000 0.000 0.314 35 R C 1.235 177.231 176.300 -0.507 0.000 0.959 35 R CA -0.094 55.643 56.100 -0.604 0.000 0.851 35 R CB 1.330 30.999 30.300 -1.052 0.000 1.168 35 R HN 0.339 nan 8.270 nan 0.000 0.472 36 G N 2.923 111.581 108.800 -0.237 0.000 2.652 36 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.318 36 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.318 36 G C 0.423 175.302 174.900 -0.035 0.000 1.295 36 G CA 0.437 45.525 45.100 -0.019 0.000 0.999 36 G HN 0.625 nan 8.290 nan 0.000 0.548 37 N N 3.221 121.929 118.700 0.014 0.000 2.370 37 N HA 0.405 5.145 4.740 -0.000 0.000 0.198 37 N C 0.988 176.573 175.510 0.125 0.000 1.156 37 N CA 1.727 54.818 53.050 0.069 0.000 0.839 37 N CB 0.106 38.649 38.487 0.092 0.000 0.989 37 N HN 1.848 nan 8.380 nan 0.000 0.468 38 G N 0.331 109.117 108.800 -0.023 0.000 2.587 38 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 38 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 38 G C -1.201 173.584 174.900 -0.192 0.000 1.236 38 G CA -0.937 44.041 45.100 -0.203 0.000 0.820 38 G HN 0.097 nan 8.290 nan 0.000 0.645 39 I N 0.651 120.960 120.570 -0.435 0.000 2.418 39 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 39 I C -0.669 175.261 176.117 -0.310 0.000 1.008 39 I CA -0.638 60.522 61.300 -0.234 0.000 1.104 39 I CB 1.342 39.158 38.000 -0.306 0.000 1.264 39 I HN 0.324 nan 8.210 nan 0.000 0.438 40 F N 3.526 123.578 119.950 0.170 0.000 2.467 40 F HA 0.510 5.037 4.527 -0.000 0.000 0.336 40 F C 0.317 176.233 175.800 0.193 0.000 1.123 40 F CA -0.722 57.364 58.000 0.144 0.000 0.964 40 F CB 1.942 41.011 39.000 0.115 0.000 1.136 40 F HN 0.206 nan 8.300 nan 0.000 0.447 41 T N 2.941 117.625 114.554 0.217 0.000 2.792 41 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 41 T C -1.128 173.654 174.700 0.136 0.000 0.990 41 T CA -0.619 61.619 62.100 0.230 0.000 0.960 41 T CB 0.620 69.569 68.868 0.135 0.000 0.939 41 T HN 0.250 nan 8.240 nan 0.000 0.439 42 Y N 0.811 121.302 120.300 0.318 0.000 2.549 42 Y HA 0.532 5.082 4.550 -0.000 0.000 0.339 42 Y C 0.178 176.326 175.900 0.414 0.000 1.053 42 Y CA -1.456 56.846 58.100 0.336 0.000 1.105 42 Y CB 1.166 39.753 38.460 0.213 0.000 1.258 42 Y HN 0.473 nan 8.280 nan 0.000 0.478 43 D N 0.584 121.288 120.400 0.507 0.000 2.329 43 D HA 0.449 5.089 4.640 -0.000 0.000 0.232 43 D C 0.117 176.562 176.300 0.241 0.000 1.088 43 D CA -0.241 53.975 54.000 0.360 0.000 0.835 43 D CB 1.623 42.387 40.800 -0.061 0.000 1.078 43 D HN 0.661 nan 8.370 nan 0.000 0.495 44 A N 4.004 126.974 122.820 0.250 0.000 2.251 44 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 44 A C 0.809 178.445 177.584 0.088 0.000 1.187 44 A CA 0.055 52.198 52.037 0.176 0.000 0.823 44 A CB -0.469 18.672 19.000 0.235 0.000 0.846 44 A HN 0.742 nan 8.150 nan 0.000 0.486 45 K N -1.925 118.494 120.400 0.031 0.000 3.071 45 K HA -0.302 4.018 4.320 -0.000 0.000 0.262 45 K C -0.330 176.201 176.600 -0.114 0.000 0.977 45 K CA 0.760 56.961 56.287 -0.144 0.000 0.721 45 K CB -2.437 30.016 32.500 -0.080 0.000 1.293 45 K HN 0.574 nan 8.250 nan 0.000 0.475 46 Y N -3.494 116.879 120.300 0.122 0.000 4.929 46 Y HA -0.351 4.199 4.550 -0.000 0.000 0.253 46 Y C 0.813 176.684 175.900 -0.047 0.000 0.946 46 Y CA 1.291 59.420 58.100 0.049 0.000 1.905 46 Y CB -1.595 36.894 38.460 0.048 0.000 1.400 46 Y HN 0.353 nan 8.280 nan 0.000 0.531 47 R N 0.030 120.562 120.500 0.053 0.000 2.606 47 R HA 0.652 4.992 4.340 -0.000 0.000 0.249 47 R C 1.358 177.532 176.300 -0.209 0.000 1.127 47 R CA 0.336 56.409 56.100 -0.046 0.000 1.133 47 R CB 0.271 30.567 30.300 -0.006 0.000 1.243 47 R HN 0.248 nan 8.270 nan 0.000 0.558 48 T N -3.844 110.591 114.554 -0.198 0.000 3.085 48 T HA 0.042 4.392 4.350 -0.000 0.000 0.264 48 T C 0.505 175.247 174.700 0.069 0.000 1.019 48 T CA -0.432 61.535 62.100 -0.223 0.000 0.910 48 T CB -0.132 68.586 68.868 -0.250 0.000 1.059 48 T HN 0.613 nan 8.240 nan 0.000 0.542 49 T N 1.669 116.245 114.554 0.036 0.000 2.817 49 T HA 0.684 5.033 4.350 -0.000 0.000 0.293 49 T C -0.195 174.539 174.700 0.056 0.000 0.964 49 T CA -0.798 61.328 62.100 0.044 0.000 1.085 49 T CB 0.925 69.801 68.868 0.014 0.000 0.921 49 T HN 0.279 nan 8.240 nan 0.000 0.502 50 L N 4.294 125.534 121.223 0.028 0.000 2.330 50 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 50 L C -1.148 175.659 176.870 -0.105 0.000 1.013 50 L CA -2.294 52.528 54.840 -0.029 0.000 0.816 50 L CB 2.056 44.089 42.059 -0.044 0.000 1.287 50 L HN 0.524 nan 8.230 nan 0.000 0.435 51 P HA 0.211 nan 4.420 nan 0.000 0.251 51 P C 0.523 177.743 177.300 -0.134 0.000 1.223 51 P CA 0.443 63.358 63.100 -0.308 0.000 0.796 51 P CB 0.795 31.989 31.700 -0.844 0.000 1.068 52 G N 0.679 109.458 108.800 -0.035 0.000 2.466 52 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.218 52 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.218 52 G C -0.687 174.333 174.900 0.200 0.000 1.237 52 G CA -0.176 44.980 45.100 0.093 0.000 0.954 52 G HN 0.558 nan 8.290 nan 0.000 0.580 53 S N -0.544 115.310 115.700 0.257 0.000 2.482 53 S HA 0.664 5.134 4.470 -0.000 0.000 0.303 53 S C -0.140 174.648 174.600 0.312 0.000 1.091 53 S CA -0.164 58.198 58.200 0.270 0.000 1.057 53 S CB 1.975 65.233 63.200 0.096 0.000 1.031 53 S HN 1.896 nan 8.310 nan 0.000 0.485 54 L N 4.298 125.649 121.223 0.212 0.000 2.640 54 L HA 0.080 4.420 4.340 -0.000 0.000 0.280 54 L C 0.203 177.165 176.870 0.153 0.000 1.229 54 L CA 0.148 54.918 54.840 -0.117 0.000 0.919 54 L CB -0.118 41.865 42.059 -0.126 0.000 1.168 54 L HN 0.868 nan 8.230 nan 0.000 0.496 55 W N 7.038 128.339 121.300 0.003 0.000 2.489 55 W HA 0.336 4.996 4.660 0.001 0.000 0.327 55 W C -0.370 176.218 176.519 0.115 0.000 1.436 55 W CA -0.134 57.258 57.345 0.078 0.000 1.315 55 W CB 0.274 29.758 29.460 0.041 0.000 1.373 55 W HN 0.737 nan 8.180 nan 0.000 0.557 56 A N 5.841 128.628 122.820 -0.055 0.000 2.318 56 A HA 0.420 4.740 4.320 -0.000 0.000 0.324 56 A C -0.956 176.546 177.584 -0.136 0.000 1.170 56 A CA -0.547 51.306 52.037 -0.307 0.000 0.810 56 A CB 1.390 19.960 19.000 -0.717 0.000 1.198 56 A HN 0.606 nan 8.150 nan 0.000 0.484 57 D N 1.676 122.110 120.400 0.057 0.000 2.738 57 D HA 0.544 5.184 4.640 -0.000 0.000 0.237 57 D C 0.687 177.163 176.300 0.293 0.000 1.123 57 D CA 0.094 54.159 54.000 0.108 0.000 0.856 57 D CB 2.447 43.158 40.800 -0.148 0.000 1.552 57 D HN 0.422 nan 8.370 nan 0.000 0.480 58 A N 2.479 125.445 122.820 0.243 0.000 1.975 58 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 58 A C 1.090 178.823 177.584 0.249 0.000 1.170 58 A CA 1.323 53.525 52.037 0.275 0.000 0.656 58 A CB 0.035 19.137 19.000 0.169 0.000 0.821 58 A HN 0.631 nan 8.150 nan 0.000 0.449 59 D N -3.772 116.644 120.400 0.026 0.000 2.500 59 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 59 D C 0.411 176.397 176.300 -0.524 0.000 1.159 59 D CA 0.217 54.129 54.000 -0.145 0.000 0.828 59 D CB -0.438 40.299 40.800 -0.105 0.000 1.039 59 D HN 0.127 nan 8.370 nan 0.000 0.512 60 N N 0.110 118.427 118.700 -0.638 0.000 2.878 60 N HA -0.182 4.558 4.740 -0.000 0.000 0.247 60 N C -1.145 174.193 175.510 -0.287 0.000 1.021 60 N CA 0.795 53.487 53.050 -0.597 0.000 0.873 60 N CB -0.957 36.866 38.487 -1.107 0.000 1.128 60 N HN 0.502 nan 8.380 nan 0.000 0.571 61 Q N -0.224 119.302 119.800 -0.456 0.000 2.333 61 Q HA 0.371 4.711 4.340 -0.000 0.000 0.268 61 Q C -0.743 174.981 176.000 -0.460 0.000 1.007 61 Q CA -0.380 55.301 55.803 -0.204 0.000 0.810 61 Q CB 0.758 29.541 28.738 0.076 0.000 1.264 61 Q HN 0.216 nan 8.270 nan 0.000 0.452 62 F N 2.034 121.794 119.950 -0.317 0.000 2.438 62 F HA 0.324 4.851 4.527 -0.000 0.000 0.315 62 F C 0.104 175.674 175.800 -0.383 0.000 1.258 62 F CA -0.568 57.272 58.000 -0.266 0.000 1.180 62 F CB 0.057 38.877 39.000 -0.299 0.000 1.412 62 F HN 0.513 nan 8.300 nan 0.000 0.544 63 F N 0.483 120.488 119.950 0.093 0.000 2.678 63 F HA 0.430 4.957 4.527 -0.000 0.000 0.305 63 F C 1.447 177.297 175.800 0.083 0.000 1.090 63 F CA -0.470 57.572 58.000 0.069 0.000 1.272 63 F CB -0.102 38.916 39.000 0.031 0.000 1.060 63 F HN 0.222 nan 8.300 nan 0.000 0.576 64 A N 0.369 123.335 122.820 0.243 0.000 2.407 64 A HA 0.330 4.650 4.320 -0.000 0.000 0.248 64 A C 1.611 179.338 177.584 0.240 0.000 1.082 64 A CA 0.389 52.564 52.037 0.229 0.000 0.785 64 A CB 0.220 19.362 19.000 0.236 0.000 1.020 64 A HN 0.354 nan 8.150 nan 0.000 0.489 65 S N 1.340 117.176 115.700 0.228 0.000 2.370 65 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 65 S C 1.709 176.492 174.600 0.305 0.000 1.033 65 S CA 1.934 60.268 58.200 0.223 0.000 1.011 65 S CB -0.845 62.472 63.200 0.196 0.000 0.852 65 S HN 0.856 nan 8.310 nan 0.000 0.457 66 Y N 2.898 123.350 120.300 0.252 0.000 2.333 66 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 66 Y C 1.520 177.746 175.900 0.543 0.000 1.144 66 Y CA 1.795 60.125 58.100 0.382 0.000 1.228 66 Y CB -0.371 38.245 38.460 0.259 0.000 0.985 66 Y HN 0.266 nan 8.280 nan 0.000 0.542 67 D N -0.226 120.439 120.400 0.441 0.000 2.194 67 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 67 D C 2.342 178.569 176.300 -0.120 0.000 0.964 67 D CA 1.064 55.186 54.000 0.204 0.000 0.846 67 D CB -0.694 40.269 40.800 0.271 0.000 0.962 67 D HN 0.421 nan 8.370 nan 0.000 0.490 68 A N 2.142 124.944 122.820 -0.030 0.000 1.894 68 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 68 A C -0.204 177.249 177.584 -0.219 0.000 1.237 68 A CA 2.235 54.210 52.037 -0.104 0.000 0.660 68 A CB -1.806 17.184 19.000 -0.018 0.000 0.835 68 A HN 0.227 nan 8.150 nan 0.000 0.461 69 P HA -0.075 nan 4.420 nan 0.000 0.217 69 P C 1.611 178.663 177.300 -0.413 0.000 1.150 69 P CA 1.921 64.831 63.100 -0.317 0.000 0.832 69 P CB -0.215 31.257 31.700 -0.380 0.000 0.787 70 A N -0.426 122.047 122.820 -0.578 0.000 1.898 70 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 70 A C 2.364 179.604 177.584 -0.573 0.000 1.181 70 A CA 1.568 53.175 52.037 -0.716 0.000 0.620 70 A CB -1.670 16.405 19.000 -1.542 0.000 0.819 70 A HN 0.015 nan 8.150 nan 0.000 0.442 71 V N 0.759 120.340 119.914 -0.554 0.000 2.252 71 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 71 V C 2.256 178.129 176.094 -0.369 0.000 1.056 71 V CA 2.490 64.505 62.300 -0.475 0.000 1.022 71 V CB -0.809 30.762 31.823 -0.420 0.000 0.641 71 V HN 0.500 nan 8.190 nan 0.000 0.445 72 D N 0.034 120.207 120.400 -0.378 0.000 2.097 72 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 72 D C 2.238 178.348 176.300 -0.316 0.000 0.984 72 D CA 1.628 55.362 54.000 -0.444 0.000 0.826 72 D CB -0.417 40.208 40.800 -0.293 0.000 0.973 72 D HN 0.419 nan 8.370 nan 0.000 0.460 73 A N 0.242 122.900 122.820 -0.270 0.000 1.908 73 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 73 A C 2.070 179.623 177.584 -0.052 0.000 1.181 73 A CA 2.026 53.934 52.037 -0.215 0.000 0.627 73 A CB -0.903 17.940 19.000 -0.262 0.000 0.818 73 A HN 0.303 nan 8.150 nan 0.000 0.445 74 H N -2.445 116.512 119.070 -0.189 0.000 2.299 74 H HA -0.163 4.393 4.556 0.000 0.000 0.302 74 H C 1.876 177.128 175.328 -0.128 0.000 1.078 74 H CA 2.258 58.211 56.048 -0.157 0.000 1.323 74 H CB -0.425 29.181 29.762 -0.260 0.000 1.381 74 H HN 0.566 nan 8.280 nan 0.000 0.498 75 Y N -0.392 119.753 120.300 -0.257 0.000 2.114 75 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 75 Y C 1.777 177.565 175.900 -0.186 0.000 1.143 75 Y CA 1.770 59.686 58.100 -0.307 0.000 1.135 75 Y CB -0.480 37.713 38.460 -0.445 0.000 0.980 75 Y HN 0.234 nan 8.280 nan 0.000 0.499 76 Y N -0.243 120.108 120.300 0.086 0.000 2.293 76 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 76 Y C 2.572 178.465 175.900 -0.011 0.000 1.137 76 Y CA 0.534 58.658 58.100 0.040 0.000 1.202 76 Y CB -1.387 37.107 38.460 0.057 0.000 0.990 76 Y HN 0.263 nan 8.280 nan 0.000 0.537 77 A N 0.175 123.062 122.820 0.112 0.000 1.902 77 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 77 A C 2.684 180.299 177.584 0.053 0.000 1.181 77 A CA 1.810 53.908 52.037 0.102 0.000 0.623 77 A CB -1.418 17.624 19.000 0.070 0.000 0.818 77 A HN 0.443 nan 8.150 nan 0.000 0.443 78 G N -0.456 108.274 108.800 -0.118 0.000 2.446 78 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 78 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 78 G C 1.518 176.403 174.900 -0.024 0.000 1.168 78 G CA 1.339 46.344 45.100 -0.158 0.000 0.771 78 G HN 0.337 nan 8.290 nan 0.000 0.551 79 V N 1.091 120.964 119.914 -0.070 0.000 2.332 79 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 79 V C 3.158 179.356 176.094 0.174 0.000 1.055 79 V CA 2.380 64.724 62.300 0.073 0.000 1.038 79 V CB -1.046 30.849 31.823 0.119 0.000 0.651 79 V HN 0.405 nan 8.190 nan 0.000 0.450 80 T N -0.830 113.826 114.554 0.171 0.000 2.746 80 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 80 T C 1.759 176.626 174.700 0.278 0.000 1.039 80 T CA 2.040 64.260 62.100 0.200 0.000 1.142 80 T CB -0.409 68.591 68.868 0.220 0.000 0.866 80 T HN 0.590 nan 8.240 nan 0.000 0.444 81 Y N 2.463 122.844 120.300 0.134 0.000 2.165 81 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 81 Y C 1.926 177.867 175.900 0.068 0.000 1.155 81 Y CA 1.498 59.667 58.100 0.115 0.000 1.164 81 Y CB -0.470 38.013 38.460 0.039 0.000 0.978 81 Y HN 0.120 nan 8.280 nan 0.000 0.513 82 D N -0.806 119.754 120.400 0.265 0.000 2.117 82 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 82 D C 1.940 178.166 176.300 -0.122 0.000 0.987 82 D CA 1.745 55.830 54.000 0.142 0.000 0.829 82 D CB -0.947 39.989 40.800 0.227 0.000 0.961 82 D HN 0.532 nan 8.370 nan 0.000 0.460 83 Y N 0.508 120.572 120.300 -0.393 0.000 2.081 83 Y HA -0.350 4.200 4.550 -0.000 0.000 0.280 83 Y C 2.135 177.694 175.900 -0.568 0.000 1.163 83 Y CA 1.676 59.254 58.100 -0.869 0.000 1.135 83 Y CB -0.727 37.214 38.460 -0.866 0.000 0.970 83 Y HN -0.040 nan 8.280 nan 0.000 0.498 84 Y N 0.770 120.850 120.300 -0.366 0.000 2.224 84 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 84 Y C 2.707 178.324 175.900 -0.473 0.000 1.146 84 Y CA 2.066 59.925 58.100 -0.402 0.000 1.182 84 Y CB -0.520 37.796 38.460 -0.240 0.000 0.983 84 Y HN 0.167 nan 8.280 nan 0.000 0.524 85 K N 0.365 120.566 120.400 -0.333 0.000 2.007 85 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 85 K C 1.579 178.017 176.600 -0.269 0.000 1.047 85 K CA 1.796 57.894 56.287 -0.317 0.000 0.937 85 K CB -0.297 32.002 32.500 -0.335 0.000 0.718 85 K HN 0.397 nan 8.250 nan 0.000 0.438 86 N N -0.254 118.281 118.700 -0.275 0.000 2.188 86 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 86 N C 1.657 176.964 175.510 -0.338 0.000 1.018 86 N CA 1.004 53.922 53.050 -0.220 0.000 0.858 86 N CB 0.248 38.686 38.487 -0.083 0.000 0.989 86 N HN -0.019 nan 8.380 nan 0.000 0.426 87 V N 0.057 119.600 119.914 -0.619 0.000 2.492 87 V HA -0.052 4.068 4.120 -0.000 0.000 0.241 87 V C 1.191 176.740 176.094 -0.909 0.000 1.041 87 V CA 1.152 62.946 62.300 -0.843 0.000 1.057 87 V CB -0.242 30.773 31.823 -1.347 0.000 0.711 87 V HN 0.410 nan 8.190 nan 0.000 0.468 88 H N -0.775 117.934 119.070 -0.602 0.000 2.652 88 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 88 H C 0.746 175.832 175.328 -0.402 0.000 1.021 88 H CA 0.015 55.682 56.048 -0.635 0.000 1.187 88 H CB 0.228 29.242 29.762 -1.247 0.000 1.505 88 H HN 0.379 nan 8.280 nan 0.000 0.530 89 N N 1.263 119.822 118.700 -0.235 0.000 2.776 89 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 89 N C -0.127 175.317 175.510 -0.111 0.000 1.111 89 N CA 0.254 53.215 53.050 -0.147 0.000 0.711 89 N CB -0.481 37.951 38.487 -0.092 0.000 1.065 89 N HN 0.418 nan 8.380 nan 0.000 0.556 90 R N 0.899 121.315 120.500 -0.139 0.000 2.393 90 R HA 0.434 4.774 4.340 -0.000 0.000 0.310 90 R C -0.097 176.066 176.300 -0.228 0.000 0.968 90 R CA -0.527 55.502 56.100 -0.118 0.000 0.867 90 R CB 0.753 31.021 30.300 -0.054 0.000 1.124 90 R HN 0.122 nan 8.270 nan 0.000 0.450 91 L N 4.207 125.305 121.223 -0.208 0.000 2.270 91 L HA 0.233 4.573 4.340 -0.000 0.000 0.286 91 L C 0.350 177.069 176.870 -0.251 0.000 1.059 91 L CA -0.059 54.639 54.840 -0.235 0.000 0.839 91 L CB 0.941 42.935 42.059 -0.107 0.000 1.221 91 L HN 0.945 nan 8.230 nan 0.000 0.431 92 S N 1.664 117.165 115.700 -0.332 0.000 3.654 92 S HA -0.285 4.185 4.470 -0.000 0.000 0.640 92 S C 0.860 175.248 174.600 -0.353 0.000 2.223 92 S CA 1.051 59.119 58.200 -0.220 0.000 2.391 92 S CB -0.341 62.733 63.200 -0.209 0.000 0.328 92 S HN 0.716 nan 8.310 nan 0.000 1.790 93 Y N 0.875 121.008 120.300 -0.279 0.000 2.352 93 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 93 Y C 1.861 177.485 175.900 -0.461 0.000 1.136 93 Y CA 1.365 59.218 58.100 -0.411 0.000 1.227 93 Y CB -0.531 37.682 38.460 -0.411 0.000 0.991 93 Y HN 0.632 nan 8.280 nan 0.000 0.545 94 D N -0.525 119.372 120.400 -0.840 0.000 2.360 94 D HA 0.125 4.765 4.640 -0.000 0.000 0.210 94 D C 1.847 177.941 176.300 -0.344 0.000 1.047 94 D CA 0.565 54.131 54.000 -0.724 0.000 0.854 94 D CB -0.136 40.069 40.800 -0.992 0.000 0.936 94 D HN 0.502 nan 8.370 nan 0.000 0.514 95 G N 0.946 109.558 108.800 -0.314 0.000 2.162 95 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 95 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 95 G C 0.645 175.451 174.900 -0.157 0.000 0.976 95 G CA 0.379 45.366 45.100 -0.188 0.000 0.655 95 G HN 0.493 nan 8.290 nan 0.000 0.533 96 N N 0.603 119.182 118.700 -0.201 0.000 2.299 96 N HA 0.191 4.931 4.740 -0.000 0.000 0.246 96 N C 0.843 176.276 175.510 -0.128 0.000 1.254 96 N CA 0.118 53.087 53.050 -0.135 0.000 0.879 96 N CB -0.112 38.311 38.487 -0.106 0.000 1.214 96 N HN 0.217 nan 8.380 nan 0.000 0.510 97 N N -0.234 118.383 118.700 -0.138 0.000 2.776 97 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 97 N C -0.561 174.890 175.510 -0.098 0.000 1.111 97 N CA 0.871 53.891 53.050 -0.050 0.000 0.711 97 N CB -1.595 36.906 38.487 0.023 0.000 1.065 97 N HN 0.453 nan 8.380 nan 0.000 0.556 98 A N -0.067 122.579 122.820 -0.290 0.000 2.531 98 A HA 0.522 4.842 4.320 -0.000 0.000 0.236 98 A C 1.076 178.620 177.584 -0.066 0.000 1.062 98 A CA 0.474 52.346 52.037 -0.275 0.000 0.760 98 A CB 0.268 18.889 19.000 -0.632 0.000 0.995 98 A HN 0.628 nan 8.150 nan 0.000 0.501 99 A N 2.161 125.052 122.820 0.119 0.000 2.511 99 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 99 A C 0.101 177.936 177.584 0.419 0.000 1.069 99 A CA 0.077 52.296 52.037 0.304 0.000 0.763 99 A CB -0.277 18.935 19.000 0.354 0.000 1.001 99 A HN 0.721 nan 8.150 nan 0.000 0.498 100 I N 2.859 123.697 120.570 0.447 0.000 2.321 100 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 100 I C 0.383 176.786 176.117 0.477 0.000 0.998 100 I CA -0.022 61.566 61.300 0.480 0.000 1.227 100 I CB 1.072 39.299 38.000 0.378 0.000 1.368 100 I HN 0.681 nan 8.210 nan 0.000 0.466 101 R N 4.400 125.158 120.500 0.430 0.000 2.599 101 R HA 0.728 5.068 4.340 -0.000 0.000 0.295 101 R C -1.096 175.404 176.300 0.333 0.000 0.963 101 R CA -0.726 55.633 56.100 0.433 0.000 0.883 101 R CB 2.242 32.747 30.300 0.342 0.000 1.171 101 R HN 0.496 nan 8.270 nan 0.000 0.450 102 S N 0.537 116.481 115.700 0.406 0.000 2.541 102 S HA 0.483 4.953 4.470 -0.000 0.000 0.280 102 S C -0.977 173.847 174.600 0.373 0.000 1.112 102 S CA -0.803 57.600 58.200 0.339 0.000 0.925 102 S CB 2.216 65.666 63.200 0.418 0.000 1.067 102 S HN 0.474 nan 8.310 nan 0.000 0.479 103 S N 1.627 117.464 115.700 0.229 0.000 2.482 103 S HA 0.765 5.235 4.470 -0.000 0.000 0.303 103 S C -0.082 174.669 174.600 0.252 0.000 1.091 103 S CA -0.747 57.600 58.200 0.245 0.000 1.057 103 S CB 1.472 64.739 63.200 0.113 0.000 1.031 103 S HN 0.719 nan 8.310 nan 0.000 0.485 104 V N 0.252 120.322 119.914 0.260 0.000 3.166 104 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 104 V C 0.024 176.234 176.094 0.194 0.000 1.136 104 V CA -0.733 61.661 62.300 0.157 0.000 1.035 104 V CB 0.831 32.603 31.823 -0.084 0.000 1.110 104 V HN 0.977 nan 8.190 nan 0.000 0.450 105 H N -1.432 117.750 119.070 0.186 0.000 2.862 105 H HA -0.212 4.344 4.556 0.000 0.000 0.290 105 H C -0.454 175.010 175.328 0.225 0.000 1.211 105 H CA 1.206 57.343 56.048 0.148 0.000 1.140 105 H CB -1.811 27.882 29.762 -0.114 0.000 1.341 105 H HN 0.934 nan 8.280 nan 0.000 0.392 106 Y N 1.208 121.640 120.300 0.221 0.000 2.496 106 Y HA 0.316 4.866 4.550 0.001 0.000 0.334 106 Y C 1.147 177.138 175.900 0.152 0.000 1.080 106 Y CA 1.260 59.437 58.100 0.127 0.000 1.355 106 Y CB 0.542 39.004 38.460 0.004 0.000 1.193 106 Y HN 0.491 nan 8.280 nan 0.000 0.523 107 S N 3.497 118.941 115.700 -0.427 0.000 3.443 107 S HA -0.262 4.208 4.470 -0.000 0.000 0.635 107 S C -0.968 173.688 174.600 0.094 0.000 2.555 107 S CA 0.742 58.769 58.200 -0.288 0.000 2.778 107 S CB -0.578 62.326 63.200 -0.494 0.000 0.331 107 S HN 0.872 nan 8.310 nan 0.000 1.765 108 Q N 0.399 120.244 119.800 0.076 0.000 2.325 108 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 108 Q C 0.589 176.670 176.000 0.135 0.000 1.020 108 Q CA 0.008 55.854 55.803 0.071 0.000 0.785 108 Q CB 1.464 30.186 28.738 -0.026 0.000 1.259 108 Q HN 1.681 nan 8.270 nan 0.000 0.452 109 G N 2.145 111.039 108.800 0.156 0.000 2.305 109 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.287 109 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.287 109 G C -0.544 174.497 174.900 0.235 0.000 1.036 109 G CA 0.236 45.436 45.100 0.168 0.000 0.887 109 G HN 0.642 nan 8.290 nan 0.000 0.505 110 Y N 1.117 121.512 120.300 0.158 0.000 2.531 110 Y HA 0.380 4.930 4.550 0.000 0.000 0.347 110 Y C 0.687 176.680 175.900 0.156 0.000 1.024 110 Y CA -0.992 57.219 58.100 0.186 0.000 1.306 110 Y CB 0.486 39.115 38.460 0.283 0.000 1.149 110 Y HN 0.149 nan 8.280 nan 0.000 0.527 111 N N 5.970 124.483 118.700 -0.311 0.000 3.052 111 N HA 0.074 4.814 4.740 -0.000 0.000 0.302 111 N C -0.801 174.375 175.510 -0.557 0.000 1.332 111 N CA 0.125 53.030 53.050 -0.243 0.000 1.129 111 N CB -0.484 38.069 38.487 0.110 0.000 1.436 111 N HN 0.629 nan 8.380 nan 0.000 0.536 112 N N -0.319 117.959 118.700 -0.704 0.000 3.261 112 N HA 0.629 5.369 4.740 -0.000 0.000 0.248 112 N C -1.785 173.695 175.510 -0.049 0.000 1.498 112 N CA -0.391 52.382 53.050 -0.463 0.000 0.884 112 N CB 1.544 39.778 38.487 -0.422 0.000 1.428 112 N HN 0.094 nan 8.380 nan 0.000 0.517 113 A N -0.074 122.790 122.820 0.072 0.000 2.609 113 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 113 A C -1.836 175.848 177.584 0.166 0.000 1.096 113 A CA -0.508 51.538 52.037 0.015 0.000 0.684 113 A CB 0.993 19.933 19.000 -0.101 0.000 1.282 113 A HN 0.736 nan 8.150 nan 0.000 0.412 114 F N -2.633 117.226 119.950 -0.151 0.000 2.769 114 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 114 F C -1.444 174.311 175.800 -0.075 0.000 1.146 114 F CA -1.206 56.750 58.000 -0.074 0.000 0.934 114 F CB 0.971 39.917 39.000 -0.090 0.000 1.283 114 F HN 0.838 nan 8.300 nan 0.000 0.443 115 W N 5.341 126.660 121.300 0.032 0.000 2.314 115 W HA 0.303 4.964 4.660 0.001 0.000 0.310 115 W C -0.451 176.094 176.519 0.044 0.000 1.075 115 W CA -0.620 56.693 57.345 -0.053 0.000 1.253 115 W CB 1.669 31.092 29.460 -0.061 0.000 1.238 115 W HN 0.850 nan 8.180 nan 0.000 0.440 116 N N 4.229 122.611 118.700 -0.529 0.000 2.314 116 N HA 0.088 4.828 4.740 -0.000 0.000 0.200 116 N C 1.142 176.284 175.510 -0.614 0.000 1.135 116 N CA 0.663 53.501 53.050 -0.353 0.000 0.835 116 N CB 0.145 38.563 38.487 -0.114 0.000 0.989 116 N HN 0.788 nan 8.380 nan 0.000 0.478 117 G N -1.184 106.879 108.800 -1.229 0.000 2.234 117 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 117 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 117 G C 0.785 175.278 174.900 -0.678 0.000 0.997 117 G CA 0.392 45.104 45.100 -0.647 0.000 0.623 117 G HN 0.453 nan 8.290 nan 0.000 0.514 118 S N -0.512 114.526 115.700 -1.104 0.000 2.653 118 S HA 0.380 4.850 4.470 -0.000 0.000 0.259 118 S C 0.354 174.466 174.600 -0.812 0.000 1.076 118 S CA 1.006 58.818 58.200 -0.647 0.000 1.051 118 S CB 0.831 63.847 63.200 -0.308 0.000 0.994 118 S HN 1.234 nan 8.310 nan 0.000 0.552 119 Q N -0.191 118.883 119.800 -1.210 0.000 2.738 119 Q HA 0.592 4.932 4.340 -0.000 0.000 0.301 119 Q C -1.649 174.101 176.000 -0.416 0.000 0.901 119 Q CA -0.947 54.520 55.803 -0.559 0.000 0.756 119 Q CB 0.796 29.372 28.738 -0.271 0.000 1.463 119 Q HN 0.068 nan 8.270 nan 0.000 0.432 120 M N 1.234 120.804 119.600 -0.050 0.000 2.314 120 M HA 0.632 5.112 4.480 -0.000 0.000 0.342 120 M C -1.019 175.010 176.300 -0.452 0.000 1.171 120 M CA -0.874 54.329 55.300 -0.162 0.000 1.098 120 M CB 1.844 34.456 32.600 0.019 0.000 1.559 120 M HN 0.475 nan 8.290 nan 0.000 0.459 121 V N 2.714 122.086 119.914 -0.904 0.000 2.686 121 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 121 V C -1.570 173.911 176.094 -1.021 0.000 1.065 121 V CA -0.825 60.867 62.300 -1.013 0.000 0.894 121 V CB 1.852 32.627 31.823 -1.747 0.000 1.004 121 V HN 0.677 nan 8.190 nan 0.000 0.424 122 Y N 1.616 121.779 120.300 -0.228 0.000 2.373 122 Y HA 0.735 5.285 4.550 -0.000 0.000 0.336 122 Y C 0.748 176.724 175.900 0.127 0.000 0.979 122 Y CA -0.522 57.550 58.100 -0.046 0.000 1.080 122 Y CB 2.275 40.720 38.460 -0.025 0.000 1.190 122 Y HN 0.781 nan 8.280 nan 0.000 0.446 123 G N 0.843 109.893 108.800 0.418 0.000 2.528 123 G HA2 0.178 4.138 3.960 -0.000 0.000 0.289 123 G HA3 0.178 4.138 3.960 -0.000 0.000 0.289 123 G C -0.002 175.087 174.900 0.316 0.000 1.192 123 G CA -0.482 44.933 45.100 0.524 0.000 0.921 123 G HN 0.674 nan 8.290 nan 0.000 0.512 124 D N -0.424 120.170 120.400 0.323 0.000 2.354 124 D HA 0.235 4.875 4.640 -0.000 0.000 0.209 124 D C 1.568 177.999 176.300 0.217 0.000 1.015 124 D CA 1.228 55.381 54.000 0.256 0.000 0.867 124 D CB 0.375 41.379 40.800 0.340 0.000 0.933 124 D HN 0.908 nan 8.370 nan 0.000 0.520 125 G N 2.157 111.086 108.800 0.214 0.000 2.781 125 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.683 125 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.683 125 G C 0.145 175.159 174.900 0.190 0.000 1.390 125 G CA 0.022 45.253 45.100 0.218 0.000 0.850 125 G HN 0.174 nan 8.290 nan 0.000 0.557 126 D N -0.686 119.816 120.400 0.171 0.000 2.339 126 D HA 0.383 5.023 4.640 -0.000 0.000 0.217 126 D C 1.888 178.241 176.300 0.089 0.000 1.050 126 D CA 1.140 55.209 54.000 0.115 0.000 0.856 126 D CB -0.207 40.647 40.800 0.091 0.000 0.922 126 D HN 2.224 nan 8.370 nan 0.000 0.518 127 G N 0.396 109.259 108.800 0.104 0.000 2.179 127 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.260 127 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.260 127 G C 0.845 175.761 174.900 0.027 0.000 0.977 127 G CA 0.854 45.998 45.100 0.073 0.000 0.641 127 G HN 0.575 nan 8.290 nan 0.000 0.533 128 Q N -1.554 118.251 119.800 0.008 0.000 2.586 128 Q HA 0.211 4.551 4.340 -0.000 0.000 0.243 128 Q C 2.307 178.226 176.000 -0.135 0.000 0.846 128 Q CA 1.321 57.094 55.803 -0.050 0.000 0.959 128 Q CB 0.009 28.726 28.738 -0.036 0.000 1.227 128 Q HN 0.314 nan 8.270 nan 0.000 0.611 129 T N -0.196 114.288 114.554 -0.118 0.000 2.976 129 T HA 0.231 4.581 4.350 -0.000 0.000 0.257 129 T C -0.400 174.027 174.700 -0.454 0.000 1.051 129 T CA 0.714 62.639 62.100 -0.292 0.000 1.141 129 T CB 0.134 68.932 68.868 -0.116 0.000 0.881 129 T HN 0.081 nan 8.240 nan 0.000 0.461 130 F N -0.121 119.813 119.950 -0.026 0.000 2.643 130 F HA 0.590 5.117 4.527 -0.000 0.000 0.314 130 F C -0.626 175.196 175.800 0.037 0.000 1.096 130 F CA -1.919 56.100 58.000 0.031 0.000 0.953 130 F CB 1.589 40.635 39.000 0.077 0.000 1.345 130 F HN -0.069 nan 8.300 nan 0.000 0.468 131 I N -0.695 120.064 120.570 0.316 0.000 3.023 131 I HA 0.682 4.852 4.170 -0.000 0.000 0.312 131 I C -2.707 173.529 176.117 0.198 0.000 1.056 131 I CA -2.971 58.451 61.300 0.204 0.000 1.033 131 I CB 1.765 39.846 38.000 0.135 0.000 1.233 131 I HN 0.205 nan 8.210 nan 0.000 0.462 132 P HA -0.050 nan 4.420 nan 0.000 0.255 132 P C 0.475 177.817 177.300 0.070 0.000 1.151 132 P CA 0.274 63.431 63.100 0.096 0.000 0.767 132 P CB 0.182 31.907 31.700 0.041 0.000 0.736 133 L N 3.524 124.785 121.223 0.064 0.000 2.187 133 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 133 L C 2.294 179.170 176.870 0.009 0.000 1.100 133 L CA 2.327 57.197 54.840 0.051 0.000 0.765 133 L CB -1.360 40.713 42.059 0.024 0.000 0.904 133 L HN 0.384 nan 8.230 nan 0.000 0.437 134 S N -1.170 114.424 115.700 -0.176 0.000 2.547 134 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 134 S C 1.969 176.540 174.600 -0.048 0.000 0.980 134 S CA 0.564 58.524 58.200 -0.401 0.000 0.941 134 S CB -0.809 61.956 63.200 -0.725 0.000 0.763 134 S HN 0.413 nan 8.310 nan 0.000 0.532 135 G N 0.947 109.759 108.800 0.020 0.000 2.650 135 G HA2 0.361 4.321 3.960 -0.000 0.000 0.214 135 G HA3 0.361 4.321 3.960 -0.000 0.000 0.214 135 G C 0.506 175.488 174.900 0.137 0.000 1.136 135 G CA 0.136 45.307 45.100 0.119 0.000 0.789 135 G HN 0.686 nan 8.290 nan 0.000 0.536 136 G N -0.070 108.754 108.800 0.040 0.000 2.384 136 G HA2 0.432 4.392 3.960 -0.000 0.000 0.316 136 G HA3 0.432 4.392 3.960 -0.000 0.000 0.316 136 G C 0.686 175.442 174.900 -0.240 0.000 1.160 136 G CA -0.677 44.379 45.100 -0.074 0.000 0.936 136 G HN 0.122 nan 8.290 nan 0.000 0.455 137 I N 1.959 122.188 120.570 -0.569 0.000 2.264 137 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 137 I C 2.314 178.265 176.117 -0.278 0.000 1.111 137 I CA 1.932 62.794 61.300 -0.731 0.000 1.382 137 I CB 0.207 37.658 38.000 -0.915 0.000 1.060 137 I HN 0.607 nan 8.210 nan 0.000 0.418 138 D N 0.268 120.554 120.400 -0.190 0.000 2.178 138 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 138 D C 2.066 178.377 176.300 0.019 0.000 0.980 138 D CA 1.307 55.257 54.000 -0.083 0.000 0.842 138 D CB -0.988 39.762 40.800 -0.082 0.000 0.948 138 D HN 0.305 nan 8.370 nan 0.000 0.472 139 V N 0.697 120.620 119.914 0.015 0.000 2.261 139 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 139 V C 2.842 179.067 176.094 0.217 0.000 1.047 139 V CA 1.385 63.742 62.300 0.096 0.000 1.015 139 V CB -0.510 31.364 31.823 0.086 0.000 0.642 139 V HN 0.136 nan 8.190 nan 0.000 0.446 140 V N 0.407 120.429 119.914 0.181 0.000 2.287 140 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 140 V C 2.715 178.951 176.094 0.237 0.000 1.053 140 V CA 2.195 64.660 62.300 0.274 0.000 1.027 140 V CB -1.173 30.772 31.823 0.203 0.000 0.646 140 V HN 0.568 nan 8.190 nan 0.000 0.447 141 A N -0.799 122.107 122.820 0.143 0.000 1.930 141 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 141 A C 2.075 179.750 177.584 0.152 0.000 1.175 141 A CA 2.137 54.252 52.037 0.130 0.000 0.627 141 A CB -0.854 18.165 19.000 0.031 0.000 0.815 141 A HN 0.792 nan 8.150 nan 0.000 0.443 142 H N -0.393 118.710 119.070 0.056 0.000 2.321 142 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 142 H C 2.003 177.320 175.328 -0.019 0.000 1.087 142 H CA 1.865 57.919 56.048 0.010 0.000 1.319 142 H CB 0.109 29.893 29.762 0.038 0.000 1.379 142 H HN 0.357 nan 8.280 nan 0.000 0.501 143 E N 0.409 120.801 120.200 0.320 0.000 2.051 143 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 143 E C 2.345 179.007 176.600 0.104 0.000 0.991 143 E CA 0.725 57.303 56.400 0.296 0.000 0.799 143 E CB -0.573 29.271 29.700 0.241 0.000 0.748 143 E HN 0.395 nan 8.360 nan 0.000 0.449 144 L N 1.115 122.388 121.223 0.082 0.000 2.131 144 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 144 L C 2.117 178.883 176.870 -0.174 0.000 1.092 144 L CA 1.704 56.522 54.840 -0.035 0.000 0.759 144 L CB -0.833 41.293 42.059 0.111 0.000 0.903 144 L HN 0.070 nan 8.230 nan 0.000 0.435 145 T N -1.886 112.608 114.554 -0.099 0.000 2.867 145 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 145 T C 1.735 176.276 174.700 -0.264 0.000 1.057 145 T CA 1.074 63.087 62.100 -0.145 0.000 1.136 145 T CB -0.356 68.498 68.868 -0.023 0.000 0.874 145 T HN 0.387 nan 8.240 nan 0.000 0.466 146 H N 1.163 120.063 119.070 -0.284 0.000 2.387 146 H HA 0.034 4.590 4.556 0.000 0.000 0.299 146 H C 2.533 177.493 175.328 -0.614 0.000 1.099 146 H CA 1.391 57.235 56.048 -0.340 0.000 1.315 146 H CB -0.539 29.084 29.762 -0.231 0.000 1.380 146 H HN 0.413 nan 8.280 nan 0.000 0.513 147 A N 0.378 122.655 122.820 -0.906 0.000 1.873 147 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 147 A C 2.877 180.223 177.584 -0.397 0.000 1.186 147 A CA 1.516 52.807 52.037 -1.242 0.000 0.616 147 A CB -0.835 16.969 19.000 -1.992 0.000 0.823 147 A HN 0.213 nan 8.150 nan 0.000 0.442 148 V N -0.069 119.644 119.914 -0.334 0.000 2.287 148 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 148 V C 2.755 178.781 176.094 -0.115 0.000 1.053 148 V CA 2.598 64.764 62.300 -0.223 0.000 1.027 148 V CB -1.431 30.141 31.823 -0.418 0.000 0.646 148 V HN 0.609 nan 8.190 nan 0.000 0.447 149 T N -0.466 114.016 114.554 -0.120 0.000 2.684 149 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 149 T C 1.679 176.369 174.700 -0.016 0.000 1.036 149 T CA 1.836 63.909 62.100 -0.045 0.000 1.148 149 T CB -0.469 68.406 68.868 0.012 0.000 0.863 149 T HN 0.464 nan 8.240 nan 0.000 0.436 150 D N 0.074 120.457 120.400 -0.029 0.000 2.149 150 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 150 D C 1.543 177.793 176.300 -0.083 0.000 0.990 150 D CA 1.162 55.143 54.000 -0.032 0.000 0.839 150 D CB -0.302 40.495 40.800 -0.005 0.000 0.948 150 D HN 0.514 nan 8.370 nan 0.000 0.460 151 Y N -0.069 120.214 120.300 -0.028 0.000 2.546 151 Y HA -0.004 4.546 4.550 -0.000 0.000 0.287 151 Y C 2.089 177.963 175.900 -0.043 0.000 1.158 151 Y CA 0.858 58.956 58.100 -0.003 0.000 1.307 151 Y CB 0.250 38.728 38.460 0.030 0.000 1.036 151 Y HN 0.055 nan 8.280 nan 0.000 0.532 152 T N -4.405 110.173 114.554 0.040 0.000 2.818 152 T HA 0.317 4.667 4.350 -0.000 0.000 0.177 152 T C 2.140 176.816 174.700 -0.040 0.000 0.760 152 T CA 0.341 62.423 62.100 -0.030 0.000 1.490 152 T CB -0.765 68.042 68.868 -0.102 0.000 2.555 152 T HN -0.071 nan 8.240 nan 0.000 0.410 153 A N 1.039 123.834 122.820 -0.042 0.000 1.940 153 A HA 0.351 4.671 4.320 -0.000 0.000 0.219 153 A C 2.241 179.826 177.584 0.001 0.000 1.176 153 A CA 1.963 53.990 52.037 -0.017 0.000 0.631 153 A CB -1.792 17.210 19.000 0.004 0.000 0.814 153 A HN 2.062 nan 8.150 nan 0.000 0.446 154 G N -1.385 107.417 108.800 0.004 0.000 2.198 154 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 154 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 154 G C 0.076 175.003 174.900 0.045 0.000 1.025 154 G CA 0.210 45.315 45.100 0.009 0.000 0.769 154 G HN 0.606 nan 8.290 nan 0.000 0.507 155 L N 1.134 122.400 121.223 0.071 0.000 2.706 155 L HA 0.042 4.382 4.340 -0.000 0.000 0.282 155 L C 1.856 178.804 176.870 0.129 0.000 1.219 155 L CA 0.045 54.948 54.840 0.105 0.000 0.935 155 L CB 0.116 42.258 42.059 0.138 0.000 1.204 155 L HN 0.439 nan 8.230 nan 0.000 0.491 156 I N 2.463 123.099 120.570 0.110 0.000 2.692 156 I HA -0.107 4.063 4.170 -0.000 0.000 0.284 156 I C -0.046 176.183 176.117 0.187 0.000 1.159 156 I CA 0.004 61.379 61.300 0.125 0.000 1.423 156 I CB 0.270 38.320 38.000 0.083 0.000 1.380 156 I HN 0.560 nan 8.210 nan 0.000 0.580 157 Y N 6.636 126.960 120.300 0.039 0.000 3.028 157 Y HA 0.100 4.650 4.550 -0.000 0.000 0.381 157 Y C 0.402 176.327 175.900 0.041 0.000 1.139 157 Y CA -0.130 57.993 58.100 0.039 0.000 2.013 157 Y CB -0.278 38.195 38.460 0.022 0.000 2.146 157 Y HN 0.735 nan 8.280 nan 0.000 0.412 158 Q N 0.471 120.258 119.800 -0.021 0.000 2.527 158 Q HA 0.302 4.642 4.340 -0.000 0.000 0.280 158 Q C -0.569 175.408 176.000 -0.038 0.000 0.977 158 Q CA -1.087 54.681 55.803 -0.058 0.000 0.837 158 Q CB 1.016 29.753 28.738 -0.002 0.000 1.454 158 Q HN 0.322 nan 8.270 nan 0.000 0.387 159 N N 0.917 119.590 118.700 -0.044 0.000 1.202 159 N HA -0.302 4.438 4.740 -0.000 0.000 0.108 159 N C 0.609 176.096 175.510 -0.037 0.000 0.816 159 N CA 1.610 54.633 53.050 -0.045 0.000 0.848 159 N CB -0.831 37.625 38.487 -0.051 0.000 0.972 159 N HN 0.894 nan 8.380 nan 0.000 0.645 160 E N 0.609 120.762 120.200 -0.079 0.000 2.077 160 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 160 E C 2.015 178.709 176.600 0.157 0.000 0.989 160 E CA 1.866 58.209 56.400 -0.095 0.000 0.800 160 E CB -0.165 29.340 29.700 -0.325 0.000 0.746 160 E HN 0.624 nan 8.360 nan 0.000 0.452 161 S N 0.157 115.921 115.700 0.108 0.000 2.382 161 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 161 S C 2.191 176.884 174.600 0.156 0.000 1.027 161 S CA 1.032 59.322 58.200 0.148 0.000 0.991 161 S CB -0.647 62.616 63.200 0.105 0.000 0.823 161 S HN 0.312 nan 8.310 nan 0.000 0.469 162 G N 1.377 110.228 108.800 0.085 0.000 2.422 162 G HA2 0.135 4.095 3.960 -0.000 0.000 0.218 162 G HA3 0.135 4.095 3.960 -0.000 0.000 0.218 162 G C 1.625 176.537 174.900 0.020 0.000 1.140 162 G CA 0.677 45.776 45.100 -0.002 0.000 0.775 162 G HN 0.756 nan 8.290 nan 0.000 0.545 163 A N 0.771 123.664 122.820 0.122 0.000 1.930 163 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 163 A C 2.366 180.101 177.584 0.252 0.000 1.175 163 A CA 1.123 53.293 52.037 0.222 0.000 0.627 163 A CB -0.304 18.961 19.000 0.442 0.000 0.815 163 A HN 0.373 nan 8.150 nan 0.000 0.443 164 I N 0.000 120.757 120.570 0.310 0.000 2.226 164 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 164 I C 2.519 178.760 176.117 0.206 0.000 1.100 164 I CA 1.343 62.787 61.300 0.240 0.000 1.374 164 I CB -0.478 37.678 38.000 0.262 0.000 1.057 164 I HN 0.417 nan 8.210 nan 0.000 0.413 165 N N 1.074 119.904 118.700 0.217 0.000 2.061 165 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 165 N C 1.785 177.428 175.510 0.222 0.000 1.030 165 N CA 1.746 54.943 53.050 0.245 0.000 0.856 165 N CB -0.080 38.620 38.487 0.356 0.000 1.023 165 N HN 0.262 nan 8.380 nan 0.000 0.424 166 E N 0.715 121.051 120.200 0.225 0.000 2.051 166 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 166 E C 1.934 178.607 176.600 0.122 0.000 0.991 166 E CA 1.073 57.588 56.400 0.191 0.000 0.799 166 E CB -0.622 29.138 29.700 0.100 0.000 0.748 166 E HN 0.462 nan 8.360 nan 0.000 0.449 167 A N 1.735 124.627 122.820 0.119 0.000 1.917 167 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 167 A C 2.225 179.843 177.584 0.058 0.000 1.182 167 A CA 1.445 53.531 52.037 0.081 0.000 0.633 167 A CB -0.616 18.419 19.000 0.059 0.000 0.819 167 A HN 0.187 nan 8.150 nan 0.000 0.448 168 I N 0.152 120.790 120.570 0.113 0.000 2.151 168 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 168 I C 2.616 178.817 176.117 0.140 0.000 1.080 168 I CA 2.007 63.424 61.300 0.195 0.000 1.339 168 I CB -1.630 36.520 38.000 0.250 0.000 1.039 168 I HN 0.246 nan 8.210 nan 0.000 0.409 169 S N 0.510 116.146 115.700 -0.107 0.000 2.382 169 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 169 S C 1.585 176.121 174.600 -0.106 0.000 1.027 169 S CA 1.381 59.339 58.200 -0.403 0.000 0.991 169 S CB -0.211 62.116 63.200 -1.455 0.000 0.823 169 S HN 0.439 nan 8.310 nan 0.000 0.469 170 D N 1.205 121.643 120.400 0.063 0.000 2.123 170 D HA 0.034 4.674 4.640 -0.000 0.000 0.200 170 D C 1.868 178.190 176.300 0.038 0.000 0.976 170 D CA 0.690 54.790 54.000 0.166 0.000 0.831 170 D CB -0.331 40.573 40.800 0.174 0.000 0.974 170 D HN 0.333 nan 8.370 nan 0.000 0.469 171 I N 0.126 120.663 120.570 -0.055 0.000 2.099 171 I HA -0.287 3.883 4.170 -0.000 0.000 0.239 171 I C 2.128 178.053 176.117 -0.320 0.000 1.066 171 I CA 1.030 62.191 61.300 -0.232 0.000 1.324 171 I CB -0.289 37.431 38.000 -0.467 0.000 1.037 171 I HN -0.099 nan 8.210 nan 0.000 0.401 172 F N 0.926 120.847 119.950 -0.048 0.000 2.216 172 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 172 F C 2.515 178.211 175.800 -0.173 0.000 1.085 172 F CA 1.415 59.361 58.000 -0.090 0.000 1.326 172 F CB -1.297 37.721 39.000 0.030 0.000 1.027 172 F HN 0.034 nan 8.300 nan 0.000 0.497 173 G N -1.122 107.707 108.800 0.048 0.000 2.422 173 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 173 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 173 G C 1.780 176.624 174.900 -0.094 0.000 1.146 173 G CA 1.517 46.621 45.100 0.006 0.000 0.769 173 G HN 0.292 nan 8.290 nan 0.000 0.547 174 T N 1.135 115.623 114.554 -0.110 0.000 2.777 174 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 174 T C 2.445 177.045 174.700 -0.166 0.000 1.040 174 T CA 0.708 62.707 62.100 -0.169 0.000 1.141 174 T CB -0.181 68.575 68.868 -0.186 0.000 0.868 174 T HN 0.148 nan 8.240 nan 0.000 0.444 175 L N 0.750 121.839 121.223 -0.225 0.000 2.083 175 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 175 L C 2.595 179.281 176.870 -0.306 0.000 1.083 175 L CA 0.861 55.567 54.840 -0.223 0.000 0.752 175 L CB -0.664 41.248 42.059 -0.245 0.000 0.899 175 L HN 0.157 nan 8.230 nan 0.000 0.433 176 V N -0.157 119.470 119.914 -0.479 0.000 2.358 176 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 176 V C 2.464 178.473 176.094 -0.142 0.000 1.047 176 V CA 1.862 63.893 62.300 -0.449 0.000 1.035 176 V CB -0.399 31.182 31.823 -0.403 0.000 0.658 176 V HN 0.487 nan 8.190 nan 0.000 0.452 177 E N -0.260 119.831 120.200 -0.182 0.000 2.085 177 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 177 E C 2.064 178.523 176.600 -0.235 0.000 0.994 177 E CA 1.753 58.014 56.400 -0.231 0.000 0.801 177 E CB -0.189 29.319 29.700 -0.320 0.000 0.743 177 E HN 0.579 nan 8.360 nan 0.000 0.453 178 F N -0.554 119.282 119.950 -0.189 0.000 2.186 178 F HA -0.153 4.374 4.527 0.000 0.000 0.299 178 F C 2.207 177.986 175.800 -0.036 0.000 1.090 178 F CA 1.377 59.292 58.000 -0.141 0.000 1.307 178 F CB -0.517 38.368 39.000 -0.190 0.000 1.019 178 F HN 0.181 nan 8.300 nan 0.000 0.489 179 Y N 0.481 120.810 120.300 0.048 0.000 2.181 179 Y HA -0.199 4.350 4.550 -0.000 0.000 0.288 179 Y C 2.234 178.157 175.900 0.038 0.000 1.146 179 Y CA 1.407 59.545 58.100 0.062 0.000 1.164 179 Y CB -0.495 38.020 38.460 0.091 0.000 0.982 179 Y HN -0.033 nan 8.280 nan 0.000 0.515 180 A N -0.242 122.598 122.820 0.034 0.000 2.169 180 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 180 A C 1.102 178.644 177.584 -0.069 0.000 1.153 180 A CA 0.799 52.816 52.037 -0.034 0.000 0.756 180 A CB -0.542 18.498 19.000 0.067 0.000 0.813 180 A HN 0.629 nan 8.150 nan 0.000 0.471 181 N N -0.884 117.767 118.700 -0.082 0.000 2.735 181 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 181 N C -0.447 175.001 175.510 -0.103 0.000 1.083 181 N CA 0.929 53.925 53.050 -0.090 0.000 0.703 181 N CB -1.457 36.994 38.487 -0.060 0.000 1.005 181 N HN 0.580 nan 8.380 nan 0.000 0.550 182 K N 1.242 121.562 120.400 -0.133 0.000 2.229 182 K HA 0.159 4.479 4.320 -0.000 0.000 0.247 182 K C -0.036 176.462 176.600 -0.170 0.000 1.117 182 K CA -0.455 55.763 56.287 -0.115 0.000 1.036 182 K CB -0.075 32.371 32.500 -0.090 0.000 1.654 182 K HN 0.236 nan 8.250 nan 0.000 0.405 183 N N 1.964 120.573 118.700 -0.151 0.000 2.705 183 N HA -0.134 4.606 4.740 -0.000 0.000 0.255 183 N C -2.597 172.746 175.510 -0.278 0.000 1.008 183 N CA 0.401 53.354 53.050 -0.161 0.000 0.742 183 N CB -0.892 37.532 38.487 -0.105 0.000 0.906 183 N HN 0.402 nan 8.380 nan 0.000 0.541 184 P HA 0.127 nan 4.420 nan 0.000 0.269 184 P C 0.004 176.841 177.300 -0.772 0.000 1.209 184 P CA 0.517 63.061 63.100 -0.926 0.000 0.776 184 P CB 0.616 31.242 31.700 -1.791 0.000 0.876 185 D N -0.397 119.556 120.400 -0.744 0.000 2.692 185 D HA 0.261 4.901 4.640 -0.000 0.000 0.303 185 D C -1.220 174.944 176.300 -0.226 0.000 1.278 185 D CA -0.670 53.166 54.000 -0.273 0.000 0.852 185 D CB -0.120 40.634 40.800 -0.077 0.000 1.375 185 D HN 0.223 nan 8.370 nan 0.000 0.453 186 W N 0.150 121.539 121.300 0.148 0.000 3.151 186 W HA 0.329 4.989 4.660 -0.000 0.000 0.424 186 W C -0.157 176.391 176.519 0.047 0.000 1.012 186 W CA -0.391 57.043 57.345 0.149 0.000 2.018 186 W CB 0.509 30.084 29.460 0.191 0.000 1.087 186 W HN 0.060 nan 8.180 nan 0.000 0.740 187 E N 0.719 121.005 120.200 0.142 0.000 2.222 187 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 187 E C -0.223 176.393 176.600 0.027 0.000 0.963 187 E CA -0.851 55.606 56.400 0.094 0.000 0.837 187 E CB 2.309 32.060 29.700 0.085 0.000 1.183 187 E HN -0.178 nan 8.360 nan 0.000 0.403 188 I N 0.657 121.230 120.570 0.004 0.000 2.362 188 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 188 I C 1.119 177.189 176.117 -0.078 0.000 0.994 188 I CA -0.187 61.094 61.300 -0.032 0.000 1.158 188 I CB 0.517 38.507 38.000 -0.017 0.000 1.315 188 I HN 0.799 nan 8.210 nan 0.000 0.451 189 G N 5.457 114.232 108.800 -0.041 0.000 2.160 189 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 189 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 189 G C 1.009 175.938 174.900 0.050 0.000 1.008 189 G CA 0.593 45.702 45.100 0.014 0.000 0.724 189 G HN 0.786 nan 8.290 nan 0.000 0.514 190 E N 0.475 120.684 120.200 0.014 0.000 2.209 190 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 190 E C 1.257 177.896 176.600 0.065 0.000 0.993 190 E CA 1.582 58.010 56.400 0.048 0.000 0.819 190 E CB -0.314 29.401 29.700 0.025 0.000 0.745 190 E HN 0.434 nan 8.360 nan 0.000 0.477 191 D N 0.882 121.310 120.400 0.047 0.000 2.277 191 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 191 D C 1.807 178.161 176.300 0.089 0.000 0.962 191 D CA 1.528 55.555 54.000 0.045 0.000 0.865 191 D CB 0.481 41.287 40.800 0.009 0.000 0.939 191 D HN 0.351 nan 8.370 nan 0.000 0.510 192 V N -3.007 117.002 119.914 0.160 0.000 3.432 192 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 192 V C -0.052 176.223 176.094 0.301 0.000 1.464 192 V CA -0.715 61.727 62.300 0.236 0.000 1.046 192 V CB -0.688 31.305 31.823 0.284 0.000 0.887 192 V HN -0.126 nan 8.190 nan 0.000 0.441 193 Y N 3.347 123.644 120.300 -0.005 0.000 2.308 193 Y HA 0.494 5.044 4.550 -0.000 0.000 0.329 193 Y C 1.173 176.934 175.900 -0.233 0.000 1.111 193 Y CA 0.126 58.048 58.100 -0.297 0.000 1.179 193 Y CB 1.003 39.283 38.460 -0.300 0.000 1.201 193 Y HN 0.597 nan 8.280 nan 0.000 0.483 194 T N 5.163 119.226 114.554 -0.818 0.000 2.835 194 T HA -0.145 4.205 4.350 -0.000 0.000 0.469 194 T C -1.890 172.656 174.700 -0.256 0.000 0.780 194 T CA 0.023 61.780 62.100 -0.573 0.000 2.422 194 T CB -1.170 67.286 68.868 -0.686 0.000 1.640 194 T HN 0.646 nan 8.240 nan 0.000 0.525 195 P HA -0.130 nan 4.420 nan 0.000 0.219 195 P C 1.662 178.931 177.300 -0.052 0.000 1.153 195 P CA 2.436 65.493 63.100 -0.071 0.000 0.865 195 P CB -0.521 31.156 31.700 -0.038 0.000 0.788 196 G N -1.711 107.051 108.800 -0.064 0.000 1.801 196 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.203 196 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.203 196 G C -0.789 174.055 174.900 -0.093 0.000 2.274 196 G CA -0.169 44.870 45.100 -0.101 0.000 1.481 196 G HN 0.212 nan 8.290 nan 0.000 0.471 197 I N 2.168 122.673 120.570 -0.109 0.000 2.468 197 I HA 0.547 4.717 4.170 -0.000 0.000 0.285 197 I C 0.547 176.641 176.117 -0.038 0.000 1.039 197 I CA -0.286 60.971 61.300 -0.072 0.000 1.074 197 I CB 2.104 40.052 38.000 -0.087 0.000 1.228 197 I HN 0.616 nan 8.210 nan 0.000 0.436 198 S N 4.374 120.066 115.700 -0.014 0.000 2.603 198 S HA 0.611 5.081 4.470 -0.000 0.000 0.268 198 S C 1.240 175.855 174.600 0.026 0.000 1.317 198 S CA 0.404 58.607 58.200 0.005 0.000 1.012 198 S CB 1.313 64.516 63.200 0.004 0.000 0.926 198 S HN 1.336 nan 8.310 nan 0.000 0.539 199 G N 1.612 110.436 108.800 0.039 0.000 2.212 199 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.266 199 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.266 199 G C -0.146 174.817 174.900 0.105 0.000 0.978 199 G CA 0.532 45.668 45.100 0.059 0.000 0.632 199 G HN 1.207 nan 8.290 nan 0.000 0.537 200 D N 0.334 120.805 120.400 0.117 0.000 2.432 200 D HA 0.747 5.387 4.640 -0.000 0.000 0.258 200 D C 0.391 176.793 176.300 0.171 0.000 1.146 200 D CA 0.161 54.281 54.000 0.199 0.000 1.015 200 D CB 1.363 42.277 40.800 0.190 0.000 1.107 200 D HN 1.094 nan 8.370 nan 0.000 0.529 201 S N -1.247 114.495 115.700 0.070 0.000 2.611 201 S HA 0.278 4.748 4.470 -0.000 0.000 0.268 201 S C 0.210 174.345 174.600 -0.776 0.000 1.156 201 S CA -0.810 57.289 58.200 -0.169 0.000 0.817 201 S CB 0.950 64.121 63.200 -0.047 0.000 1.122 201 S HN 0.334 nan 8.310 nan 0.000 0.466 202 L N 1.025 121.735 121.223 -0.856 0.000 2.044 202 L HA 0.422 4.762 4.340 -0.000 0.000 0.205 202 L C 0.935 177.404 176.870 -0.669 0.000 1.075 202 L CA 1.556 55.788 54.840 -1.013 0.000 0.747 202 L CB -0.339 41.300 42.059 -0.699 0.000 0.903 202 L HN 0.756 nan 8.230 nan 0.000 0.435 203 R N -1.853 118.432 120.500 -0.358 0.000 2.774 203 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 203 R C -1.227 175.137 176.300 0.107 0.000 1.000 203 R CA -0.519 55.543 56.100 -0.064 0.000 0.906 203 R CB 1.913 32.217 30.300 0.006 0.000 1.227 203 R HN -0.003 nan 8.270 nan 0.000 0.468 204 S N 1.299 117.143 115.700 0.241 0.000 2.502 204 S HA 0.335 4.805 4.470 -0.000 0.000 0.304 204 S C 0.538 175.182 174.600 0.073 0.000 1.097 204 S CA -0.608 57.697 58.200 0.175 0.000 1.045 204 S CB 1.327 64.623 63.200 0.160 0.000 1.019 204 S HN 0.666 nan 8.310 nan 0.000 0.481 205 M N 2.954 122.594 119.600 0.068 0.000 2.394 205 M HA 0.016 4.496 4.480 -0.000 0.000 0.266 205 M C 2.227 178.377 176.300 -0.251 0.000 1.098 205 M CA 0.913 56.230 55.300 0.027 0.000 1.149 205 M CB -0.232 32.509 32.600 0.235 0.000 1.369 205 M HN 0.809 nan 8.290 nan 0.000 0.450 206 S N -0.691 114.722 115.700 -0.478 0.000 2.406 206 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 206 S C 0.672 174.874 174.600 -0.663 0.000 1.020 206 S CA 1.037 58.511 58.200 -1.211 0.000 0.965 206 S CB -0.064 62.450 63.200 -1.143 0.000 0.798 206 S HN 0.403 nan 8.310 nan 0.000 0.488 207 D N 1.069 121.269 120.400 -0.332 0.000 2.586 207 D HA 0.377 5.017 4.640 -0.000 0.000 0.254 207 D C -2.435 173.795 176.300 -0.117 0.000 1.248 207 D CA -2.071 51.803 54.000 -0.210 0.000 0.843 207 D CB 1.315 41.999 40.800 -0.192 0.000 1.332 207 D HN -0.063 nan 8.370 nan 0.000 0.523 208 P HA -0.135 nan 4.420 nan 0.000 0.216 208 P C 1.291 178.608 177.300 0.029 0.000 1.150 208 P CA 1.193 64.309 63.100 0.026 0.000 0.843 208 P CB 0.211 31.941 31.700 0.049 0.000 0.787 209 A N 0.332 123.158 122.820 0.010 0.000 2.070 209 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 209 A C 2.280 179.822 177.584 -0.071 0.000 1.159 209 A CA 1.609 53.653 52.037 0.012 0.000 0.656 209 A CB -1.249 17.778 19.000 0.044 0.000 0.800 209 A HN 0.186 nan 8.150 nan 0.000 0.453 210 K N -1.336 118.950 120.400 -0.189 0.000 2.160 210 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 210 K C 0.356 176.637 176.600 -0.532 0.000 1.047 210 K CA 1.695 57.737 56.287 -0.409 0.000 0.930 210 K CB -0.247 31.894 32.500 -0.597 0.000 0.720 210 K HN 0.559 nan 8.250 nan 0.000 0.450 211 Y N -0.555 119.749 120.300 0.006 0.000 2.636 211 Y HA 0.296 4.846 4.550 0.000 0.000 0.260 211 Y C 1.017 176.925 175.900 0.013 0.000 1.177 211 Y CA -0.076 58.028 58.100 0.008 0.000 1.209 211 Y CB 0.956 39.412 38.460 -0.006 0.000 1.166 211 Y HN 0.291 nan 8.280 nan 0.000 0.531 212 G N -0.071 108.785 108.800 0.094 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 -0.369 174.583 174.900 0.086 0.000 0.981 212 G CA 0.005 45.152 45.100 0.079 0.000 0.665 212 G HN 0.262 nan 8.290 nan 0.000 0.528 213 D N 1.285 121.747 120.400 0.103 0.000 2.210 213 D HA 0.482 5.122 4.640 -0.000 0.000 0.249 213 D C -2.067 174.304 176.300 0.118 0.000 1.062 213 D CA -1.339 52.725 54.000 0.107 0.000 0.891 213 D CB 1.487 42.358 40.800 0.118 0.000 1.186 213 D HN 0.101 nan 8.370 nan 0.000 0.432 214 P HA 0.073 nan 4.420 nan 0.000 0.268 214 P C 0.005 177.418 177.300 0.187 0.000 1.205 214 P CA -0.093 63.106 63.100 0.165 0.000 0.771 214 P CB 0.631 32.432 31.700 0.167 0.000 0.858 215 D N -0.536 120.018 120.400 0.258 0.000 2.513 215 D HA 0.072 4.712 4.640 -0.000 0.000 0.222 215 D C -0.129 176.470 176.300 0.499 0.000 1.210 215 D CA 0.130 54.323 54.000 0.322 0.000 0.825 215 D CB -0.248 40.760 40.800 0.347 0.000 1.037 215 D HN 0.385 nan 8.370 nan 0.000 0.506 216 H N -0.505 118.714 119.070 0.249 0.000 3.029 216 H HA 0.069 4.625 4.556 -0.000 0.000 0.358 216 H C -0.675 174.747 175.328 0.156 0.000 1.129 216 H CA -0.582 55.551 56.048 0.141 0.000 1.230 216 H CB 1.260 30.899 29.762 -0.206 0.000 1.827 216 H HN -0.169 nan 8.280 nan 0.000 0.530 217 Y N 3.400 123.546 120.300 -0.256 0.000 2.298 217 Y HA -0.292 4.258 4.550 -0.000 0.000 0.287 217 Y C 2.391 178.362 175.900 0.117 0.000 1.164 217 Y CA 2.540 60.644 58.100 0.007 0.000 1.229 217 Y CB 0.132 38.582 38.460 -0.017 0.000 0.977 217 Y HN 0.583 nan 8.280 nan 0.000 0.538 218 S N -0.900 114.987 115.700 0.311 0.000 2.481 218 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 218 S C 1.357 175.982 174.600 0.043 0.000 0.996 218 S CA 0.954 59.248 58.200 0.156 0.000 0.942 218 S CB -0.305 62.993 63.200 0.163 0.000 0.768 218 S HN 0.525 nan 8.310 nan 0.000 0.520 219 K N 1.627 122.075 120.400 0.080 0.000 2.397 219 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 219 K C 0.243 176.871 176.600 0.047 0.000 1.022 219 K CA -0.373 55.953 56.287 0.065 0.000 1.141 219 K CB 0.218 32.787 32.500 0.114 0.000 0.857 219 K HN 0.560 nan 8.250 nan 0.000 0.514 220 R N 0.761 121.231 120.500 -0.049 0.000 2.570 220 R HA -0.026 4.314 4.340 -0.000 0.000 0.277 220 R C -0.588 175.710 176.300 -0.004 0.000 1.039 220 R CA -0.352 55.711 56.100 -0.062 0.000 1.065 220 R CB 0.045 30.161 30.300 -0.306 0.000 0.964 220 R HN -0.010 nan 8.270 nan 0.000 0.428 221 Y N 2.219 122.490 120.300 -0.048 0.000 2.377 221 Y HA 0.087 4.637 4.550 -0.000 0.000 0.330 221 Y C 0.585 176.448 175.900 -0.061 0.000 1.108 221 Y CA 0.369 58.449 58.100 -0.034 0.000 1.308 221 Y CB 1.625 40.087 38.460 0.003 0.000 1.216 221 Y HN 0.855 nan 8.280 nan 0.000 0.518 222 T N 4.333 118.437 114.554 -0.750 0.000 3.084 222 T HA 0.316 4.666 4.350 -0.000 0.000 0.270 222 T C 0.742 174.994 174.700 -0.747 0.000 1.008 222 T CA 0.352 62.090 62.100 -0.602 0.000 0.900 222 T CB -0.832 67.843 68.868 -0.323 0.000 1.084 222 T HN 0.928 nan 8.240 nan 0.000 0.538 223 G N 0.822 108.724 108.800 -1.498 0.000 2.468 223 G HA2 0.287 4.247 3.960 -0.000 0.000 0.264 223 G HA3 0.287 4.247 3.960 -0.000 0.000 0.264 223 G C 1.088 175.831 174.900 -0.262 0.000 1.460 223 G CA 0.708 45.364 45.100 -0.740 0.000 1.060 223 G HN 0.395 nan 8.290 nan 0.000 0.543 224 T N -3.164 111.435 114.554 0.075 0.000 2.975 224 T HA 0.242 4.592 4.350 -0.000 0.000 0.257 224 T C 0.968 175.781 174.700 0.188 0.000 1.003 224 T CA 0.005 62.167 62.100 0.104 0.000 0.932 224 T CB 0.045 68.943 68.868 0.049 0.000 1.087 224 T HN 0.440 nan 8.240 nan 0.000 0.512 225 Q N 1.529 121.504 119.800 0.292 0.000 2.524 225 Q HA 0.181 4.521 4.340 -0.000 0.000 0.246 225 Q C -0.012 176.076 176.000 0.147 0.000 1.063 225 Q CA 0.394 56.299 55.803 0.171 0.000 0.945 225 Q CB 0.096 28.886 28.738 0.086 0.000 1.292 225 Q HN 0.332 nan 8.270 nan 0.000 0.518 226 D N 1.016 121.467 120.400 0.085 0.000 2.686 226 D HA -0.254 4.386 4.640 -0.000 0.000 0.235 226 D C -1.034 175.310 176.300 0.073 0.000 1.160 226 D CA 1.239 55.296 54.000 0.095 0.000 0.645 226 D CB -1.652 39.196 40.800 0.079 0.000 1.039 226 D HN 0.856 nan 8.370 nan 0.000 0.423 227 N N -1.100 117.639 118.700 0.065 0.000 2.721 227 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 227 N C 0.806 176.326 175.510 0.016 0.000 1.072 227 N CA 1.317 54.378 53.050 0.018 0.000 0.710 227 N CB -1.131 37.315 38.487 -0.069 0.000 0.993 227 N HN 0.849 nan 8.380 nan 0.000 0.547 228 G N -1.669 107.190 108.800 0.099 0.000 2.149 228 G HA2 0.098 4.058 3.960 -0.000 0.000 0.235 228 G HA3 0.098 4.058 3.960 -0.000 0.000 0.235 228 G C 0.758 175.782 174.900 0.207 0.000 1.018 228 G CA 0.443 45.616 45.100 0.122 0.000 0.728 228 G HN 1.507 nan 8.290 nan 0.000 0.508 229 G N -2.047 106.899 108.800 0.243 0.000 2.225 229 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.264 229 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.264 229 G C 1.750 176.703 174.900 0.090 0.000 1.060 229 G CA 1.476 46.690 45.100 0.189 0.000 0.833 229 G HN 2.173 nan 8.290 nan 0.000 0.498 230 V N -3.373 116.522 119.914 -0.032 0.000 2.407 230 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 230 V C 2.009 178.018 176.094 -0.141 0.000 1.055 230 V CA 2.593 64.790 62.300 -0.171 0.000 1.049 230 V CB -0.701 30.801 31.823 -0.536 0.000 0.662 230 V HN 0.538 nan 8.190 nan 0.000 0.455 231 H N -0.733 118.366 119.070 0.048 0.000 2.539 231 H HA 0.410 4.966 4.556 0.000 0.000 0.267 231 H C 1.740 177.109 175.328 0.068 0.000 0.982 231 H CA 1.024 57.124 56.048 0.087 0.000 1.146 231 H CB 0.144 29.954 29.762 0.081 0.000 1.382 231 H HN 0.456 nan 8.280 nan 0.000 0.577 232 I N -0.378 120.275 120.570 0.139 0.000 2.962 232 I HA -0.097 4.073 4.170 -0.000 0.000 0.246 232 I C 1.491 177.701 176.117 0.154 0.000 1.091 232 I CA 0.208 61.572 61.300 0.107 0.000 1.469 232 I CB 0.045 38.054 38.000 0.016 0.000 1.324 232 I HN 0.103 nan 8.210 nan 0.000 0.461 233 N N 1.214 120.031 118.700 0.195 0.000 2.520 233 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 233 N C 1.884 177.576 175.510 0.303 0.000 1.068 233 N CA 1.384 54.602 53.050 0.279 0.000 0.911 233 N CB -0.319 38.360 38.487 0.320 0.000 0.961 233 N HN 0.395 nan 8.380 nan 0.000 0.446 234 S N -0.433 115.395 115.700 0.213 0.000 2.419 234 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 234 S C 2.142 176.806 174.600 0.107 0.000 1.016 234 S CA 1.063 59.357 58.200 0.156 0.000 0.974 234 S CB -0.883 62.401 63.200 0.140 0.000 0.786 234 S HN 0.328 nan 8.310 nan 0.000 0.492 235 G N 2.018 110.893 108.800 0.124 0.000 2.450 235 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 235 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 235 G C 1.322 176.261 174.900 0.065 0.000 1.130 235 G CA 1.007 46.162 45.100 0.093 0.000 0.760 235 G HN 0.598 nan 8.290 nan 0.000 0.557 236 I N 0.722 121.351 120.570 0.098 0.000 2.142 236 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 236 I C 2.503 178.576 176.117 -0.073 0.000 1.078 236 I CA 0.663 62.006 61.300 0.071 0.000 1.343 236 I CB -0.175 37.954 38.000 0.214 0.000 1.046 236 I HN 0.057 nan 8.210 nan 0.000 0.405 237 I N 0.839 121.318 120.570 -0.151 0.000 2.315 237 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 237 I C 2.181 178.214 176.117 -0.141 0.000 1.117 237 I CA 1.455 62.644 61.300 -0.185 0.000 1.404 237 I CB -1.688 36.208 38.000 -0.173 0.000 1.071 237 I HN 0.300 nan 8.210 nan 0.000 0.419 238 N N 1.382 120.037 118.700 -0.076 0.000 2.104 238 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 238 N C 1.832 177.295 175.510 -0.078 0.000 1.024 238 N CA 1.248 54.265 53.050 -0.054 0.000 0.853 238 N CB -0.335 38.161 38.487 0.016 0.000 1.008 238 N HN 0.247 nan 8.380 nan 0.000 0.424 239 K N 1.139 121.481 120.400 -0.096 0.000 2.057 239 K HA 0.040 4.360 4.320 -0.000 0.000 0.207 239 K C 1.790 178.286 176.600 -0.173 0.000 1.049 239 K CA 1.378 57.578 56.287 -0.145 0.000 0.931 239 K CB -0.664 31.730 32.500 -0.176 0.000 0.714 239 K HN 0.123 nan 8.250 nan 0.000 0.440 240 A N 0.604 123.281 122.820 -0.237 0.000 1.883 240 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 240 A C 2.409 179.814 177.584 -0.299 0.000 1.186 240 A CA 2.344 54.163 52.037 -0.364 0.000 0.624 240 A CB -1.263 17.320 19.000 -0.695 0.000 0.822 240 A HN 0.448 nan 8.150 nan 0.000 0.444 241 A N -1.493 121.167 122.820 -0.267 0.000 1.883 241 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 241 A C 2.161 179.590 177.584 -0.259 0.000 1.186 241 A CA 1.814 53.677 52.037 -0.290 0.000 0.624 241 A CB -0.927 17.826 19.000 -0.411 0.000 0.822 241 A HN 0.802 nan 8.150 nan 0.000 0.444 242 Y N 0.515 120.582 120.300 -0.389 0.000 2.128 242 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 242 Y C 1.975 177.551 175.900 -0.539 0.000 1.154 242 Y CA 2.022 59.733 58.100 -0.649 0.000 1.149 242 Y CB -0.353 37.758 38.460 -0.582 0.000 0.976 242 Y HN 0.228 nan 8.280 nan 0.000 0.505 243 L N -0.402 120.601 121.223 -0.366 0.000 2.017 243 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 243 L C 2.477 179.152 176.870 -0.325 0.000 1.073 243 L CA 1.593 56.227 54.840 -0.344 0.000 0.745 243 L CB -0.626 41.327 42.059 -0.176 0.000 0.894 243 L HN 0.273 nan 8.230 nan 0.000 0.432 244 I N -0.976 119.447 120.570 -0.245 0.000 2.151 244 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 244 I C 2.823 178.824 176.117 -0.194 0.000 1.080 244 I CA 1.588 62.798 61.300 -0.151 0.000 1.339 244 I CB -0.328 37.653 38.000 -0.032 0.000 1.039 244 I HN 0.237 nan 8.210 nan 0.000 0.409 245 S N -0.180 115.347 115.700 -0.288 0.000 2.335 245 S HA -0.144 4.326 4.470 -0.000 0.000 0.217 245 S C 1.982 176.364 174.600 -0.363 0.000 1.032 245 S CA 1.104 59.141 58.200 -0.273 0.000 0.985 245 S CB 0.014 63.090 63.200 -0.206 0.000 0.896 245 S HN 0.358 nan 8.310 nan 0.000 0.445 246 Q N 0.276 119.685 119.800 -0.652 0.000 2.339 246 Q HA 0.300 4.640 4.340 -0.000 0.000 0.205 246 Q C 1.346 177.074 176.000 -0.454 0.000 0.925 246 Q CA 0.713 56.130 55.803 -0.644 0.000 0.898 246 Q CB -0.465 27.586 28.738 -1.145 0.000 1.013 246 Q HN 0.641 nan 8.270 nan 0.000 0.504 247 G N -0.215 108.324 108.800 -0.435 0.000 2.796 247 G HA2 0.168 4.128 3.960 -0.000 0.000 0.571 247 G HA3 0.168 4.128 3.960 -0.000 0.000 0.571 247 G C 0.048 174.824 174.900 -0.207 0.000 1.370 247 G CA -0.064 44.883 45.100 -0.253 0.000 0.856 247 G HN 0.780 nan 8.290 nan 0.000 0.538 248 G N -2.636 106.102 108.800 -0.103 0.000 2.369 248 G HA2 0.617 4.577 3.960 -0.000 0.000 0.307 248 G HA3 0.617 4.577 3.960 -0.000 0.000 0.307 248 G C -0.688 174.214 174.900 0.003 0.000 1.327 248 G CA 0.526 45.602 45.100 -0.040 0.000 0.963 248 G HN 1.854 nan 8.290 nan 0.000 0.590 249 T N 0.433 115.005 114.554 0.030 0.000 2.791 249 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 249 T C -0.926 173.836 174.700 0.103 0.000 0.999 249 T CA -0.231 61.902 62.100 0.054 0.000 0.952 249 T CB 1.176 70.058 68.868 0.023 0.000 0.938 249 T HN 0.796 nan 8.240 nan 0.000 0.444 250 H N 1.932 121.010 119.070 0.014 0.000 2.658 250 H HA 0.365 4.921 4.556 -0.000 0.000 0.337 250 H C -0.701 174.702 175.328 0.125 0.000 1.009 250 H CA -0.940 55.117 56.048 0.015 0.000 1.231 250 H CB 0.235 30.046 29.762 0.082 0.000 1.508 250 H HN 0.668 nan 8.280 nan 0.000 0.517 251 Y N 3.093 123.229 120.300 -0.274 0.000 3.491 251 Y HA -0.264 4.286 4.550 -0.000 0.000 0.215 251 Y C 1.655 177.510 175.900 -0.075 0.000 1.219 251 Y CA 1.690 59.660 58.100 -0.217 0.000 1.485 251 Y CB -1.505 36.793 38.460 -0.270 0.000 1.450 251 Y HN 1.100 nan 8.280 nan 0.000 0.603 252 G N -1.785 107.038 108.800 0.038 0.000 2.234 252 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 252 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 252 G C 0.062 174.998 174.900 0.060 0.000 0.987 252 G CA 0.261 45.387 45.100 0.043 0.000 0.625 252 G HN 1.468 nan 8.290 nan 0.000 0.532 253 V N 0.538 120.508 119.914 0.093 0.000 2.394 253 V HA 0.824 4.944 4.120 -0.000 0.000 0.282 253 V C 0.155 176.295 176.094 0.077 0.000 1.031 253 V CA 0.198 62.551 62.300 0.088 0.000 0.881 253 V CB 1.687 33.573 31.823 0.105 0.000 0.982 253 V HN 0.504 nan 8.190 nan 0.000 0.451 254 S N 5.180 120.908 115.700 0.047 0.000 2.499 254 S HA 0.691 5.161 4.470 -0.000 0.000 0.279 254 S C -0.390 174.219 174.600 0.016 0.000 1.219 254 S CA -0.487 57.730 58.200 0.027 0.000 1.062 254 S CB 1.371 64.579 63.200 0.013 0.000 0.978 254 S HN 0.831 nan 8.310 nan 0.000 0.489 255 V N 3.802 123.714 119.914 -0.003 0.000 2.487 255 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 255 V C -0.233 175.828 176.094 -0.055 0.000 1.028 255 V CA -0.840 61.444 62.300 -0.027 0.000 0.860 255 V CB 1.828 33.626 31.823 -0.041 0.000 0.991 255 V HN 0.653 nan 8.190 nan 0.000 0.427 256 V N 4.024 123.906 119.914 -0.053 0.000 2.432 256 V HA 0.454 4.574 4.120 -0.000 0.000 0.271 256 V C 1.135 177.172 176.094 -0.096 0.000 1.046 256 V CA -0.047 62.212 62.300 -0.068 0.000 0.945 256 V CB 1.229 33.021 31.823 -0.051 0.000 0.992 256 V HN 1.008 nan 8.190 nan 0.000 0.471 257 G N 4.104 112.829 108.800 -0.125 0.000 2.441 257 G HA2 0.377 4.337 3.960 -0.000 0.000 0.243 257 G HA3 0.377 4.337 3.960 -0.000 0.000 0.243 257 G C 0.660 175.484 174.900 -0.127 0.000 1.281 257 G CA -0.274 44.730 45.100 -0.161 0.000 0.854 257 G HN 0.974 nan 8.290 nan 0.000 0.560 258 I N -0.189 120.306 120.570 -0.125 0.000 4.139 258 I HA 0.541 4.711 4.170 -0.000 0.000 0.335 258 I C 0.862 176.920 176.117 -0.099 0.000 1.327 258 I CA 0.082 61.313 61.300 -0.115 0.000 1.112 258 I CB -0.086 37.835 38.000 -0.132 0.000 1.058 258 I HN 0.905 nan 8.210 nan 0.000 0.396 259 G N 1.862 110.602 108.800 -0.100 0.000 2.663 259 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 259 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 259 G C 0.112 174.988 174.900 -0.040 0.000 1.246 259 G CA -0.246 44.809 45.100 -0.075 0.000 0.795 259 G HN 0.277 nan 8.290 nan 0.000 0.627 260 R N 0.113 120.589 120.500 -0.040 0.000 2.080 260 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 260 R C 2.181 178.497 176.300 0.026 0.000 1.137 260 R CA 2.154 58.238 56.100 -0.026 0.000 0.943 260 R CB -0.315 29.889 30.300 -0.160 0.000 0.846 260 R HN 0.670 nan 8.270 nan 0.000 0.431 261 D N 0.599 121.017 120.400 0.031 0.000 2.116 261 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 261 D C 1.743 178.121 176.300 0.130 0.000 0.998 261 D CA 1.431 55.477 54.000 0.077 0.000 0.836 261 D CB -0.153 40.680 40.800 0.055 0.000 0.951 261 D HN 0.262 nan 8.370 nan 0.000 0.449 262 K N 0.084 120.549 120.400 0.108 0.000 2.097 262 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 262 K C 2.169 178.901 176.600 0.219 0.000 1.050 262 K CA 0.261 56.647 56.287 0.164 0.000 0.938 262 K CB -0.197 32.312 32.500 0.015 0.000 0.718 262 K HN 0.043 nan 8.250 nan 0.000 0.442 263 L N 1.039 122.358 121.223 0.159 0.000 2.012 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 263 L C 2.145 179.193 176.870 0.297 0.000 1.073 263 L CA 2.233 57.196 54.840 0.204 0.000 0.748 263 L CB -0.988 41.113 42.059 0.070 0.000 0.891 263 L HN 0.177 nan 8.230 nan 0.000 0.431 264 G N -0.588 108.361 108.800 0.248 0.000 2.446 264 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 264 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 264 G C 1.609 176.880 174.900 0.618 0.000 1.168 264 G CA 0.869 46.215 45.100 0.410 0.000 0.771 264 G HN 0.387 nan 8.290 nan 0.000 0.551 265 K N 0.001 120.687 120.400 0.477 0.000 2.032 265 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 265 K C 2.445 179.294 176.600 0.416 0.000 1.048 265 K CA 0.886 57.437 56.287 0.440 0.000 0.927 265 K CB -0.363 32.328 32.500 0.318 0.000 0.712 265 K HN 0.214 nan 8.250 nan 0.000 0.441 266 I N 0.657 121.463 120.570 0.393 0.000 2.127 266 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 266 I C 2.372 178.639 176.117 0.250 0.000 1.075 266 I CA 1.431 62.915 61.300 0.306 0.000 1.334 266 I CB -1.216 36.964 38.000 0.300 0.000 1.040 266 I HN -0.015 nan 8.210 nan 0.000 0.405 267 F N -0.126 119.993 119.950 0.282 0.000 2.146 267 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 267 F C 2.673 178.701 175.800 0.379 0.000 1.096 267 F CA 1.516 59.698 58.000 0.304 0.000 1.275 267 F CB -1.001 38.133 39.000 0.224 0.000 1.008 267 F HN 0.026 nan 8.300 nan 0.000 0.480 268 Y N 0.767 121.360 120.300 0.490 0.000 2.181 268 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 268 Y C 2.708 178.656 175.900 0.080 0.000 1.146 268 Y CA 1.816 60.023 58.100 0.179 0.000 1.164 268 Y CB -0.408 37.984 38.460 -0.114 0.000 0.982 268 Y HN -0.073 nan 8.280 nan 0.000 0.515 269 R N 0.082 120.679 120.500 0.161 0.000 2.073 269 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 269 R C 2.395 178.663 176.300 -0.052 0.000 1.134 269 R CA 1.329 57.443 56.100 0.023 0.000 0.952 269 R CB -0.573 29.797 30.300 0.116 0.000 0.850 269 R HN 0.414 nan 8.270 nan 0.000 0.433 270 A N 1.361 124.203 122.820 0.038 0.000 1.883 270 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 270 A C 2.196 179.769 177.584 -0.018 0.000 1.186 270 A CA 1.299 53.370 52.037 0.057 0.000 0.624 270 A CB -0.745 18.211 19.000 -0.073 0.000 0.822 270 A HN 0.442 nan 8.150 nan 0.000 0.444 271 L N -0.021 121.172 121.223 -0.050 0.000 2.012 271 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 271 L C 2.819 179.566 176.870 -0.206 0.000 1.073 271 L CA 2.472 57.259 54.840 -0.089 0.000 0.748 271 L CB -0.540 41.459 42.059 -0.100 0.000 0.891 271 L HN 0.684 nan 8.230 nan 0.000 0.431 272 T N -4.661 109.674 114.554 -0.364 0.000 3.054 272 T HA -0.030 4.320 4.350 -0.000 0.000 0.259 272 T C 1.634 176.149 174.700 -0.309 0.000 1.092 272 T CA 0.168 62.040 62.100 -0.380 0.000 1.121 272 T CB 0.238 68.752 68.868 -0.591 0.000 0.912 272 T HN 0.344 nan 8.240 nan 0.000 0.489 273 Q N -0.754 118.822 119.800 -0.373 0.000 2.442 273 Q HA 0.217 4.557 4.340 -0.000 0.000 0.228 273 Q C 1.047 176.684 176.000 -0.605 0.000 0.902 273 Q CA 0.672 56.135 55.803 -0.566 0.000 0.933 273 Q CB 0.308 28.516 28.738 -0.883 0.000 1.071 273 Q HN 0.625 nan 8.270 nan 0.000 0.562 274 Y N -0.358 119.895 120.300 -0.078 0.000 2.535 274 Y HA 0.190 4.740 4.550 -0.000 0.000 0.264 274 Y C 0.637 176.503 175.900 -0.056 0.000 1.087 274 Y CA -0.582 57.478 58.100 -0.066 0.000 1.285 274 Y CB 0.543 38.958 38.460 -0.075 0.000 1.200 274 Y HN -0.038 nan 8.280 nan 0.000 0.514 275 L N 1.143 122.408 121.223 0.070 0.000 2.417 275 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 275 L C 0.729 177.615 176.870 0.027 0.000 1.158 275 L CA -0.020 54.849 54.840 0.049 0.000 0.819 275 L CB 0.586 42.671 42.059 0.044 0.000 1.112 275 L HN 0.255 nan 8.230 nan 0.000 0.458 276 T N -0.587 113.988 114.554 0.035 0.000 2.907 276 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 276 T C -2.192 172.530 174.700 0.036 0.000 1.066 276 T CA -1.787 60.328 62.100 0.026 0.000 1.012 276 T CB 1.824 70.705 68.868 0.022 0.000 1.184 276 T HN 0.355 nan 8.240 nan 0.000 0.522 277 P HA -0.044 nan 4.420 nan 0.000 0.217 277 P C 1.238 178.568 177.300 0.050 0.000 1.148 277 P CA 1.482 64.605 63.100 0.039 0.000 0.828 277 P CB -0.258 31.457 31.700 0.026 0.000 0.783 278 T N -5.618 108.961 114.554 0.041 0.000 3.176 278 T HA 0.248 4.598 4.350 -0.000 0.000 0.263 278 T C 0.556 175.284 174.700 0.047 0.000 1.021 278 T CA -0.399 61.725 62.100 0.041 0.000 0.905 278 T CB -0.754 68.130 68.868 0.026 0.000 1.057 278 T HN -0.173 nan 8.240 nan 0.000 0.558 279 S N 3.799 119.535 115.700 0.060 0.000 2.558 279 S HA 0.311 4.781 4.470 -0.000 0.000 0.288 279 S C 0.525 175.187 174.600 0.103 0.000 1.318 279 S CA -0.502 57.740 58.200 0.069 0.000 1.056 279 S CB 0.161 63.404 63.200 0.072 0.000 0.853 279 S HN 0.892 nan 8.310 nan 0.000 0.505 280 N N 0.614 119.376 118.700 0.102 0.000 2.592 280 N HA 0.434 5.174 4.740 -0.000 0.000 0.292 280 N C 0.373 176.057 175.510 0.290 0.000 1.260 280 N CA -0.951 52.191 53.050 0.154 0.000 0.910 280 N CB -0.229 38.291 38.487 0.055 0.000 1.257 280 N HN 0.261 nan 8.380 nan 0.000 0.569 281 F N -0.275 119.705 119.950 0.050 0.000 2.065 281 F HA -0.167 4.359 4.527 -0.000 0.000 0.298 281 F C 2.761 178.505 175.800 -0.093 0.000 1.112 281 F CA 1.483 59.504 58.000 0.035 0.000 1.212 281 F CB -1.320 37.720 39.000 0.067 0.000 0.975 281 F HN 0.620 nan 8.300 nan 0.000 0.476 282 S N -0.605 115.140 115.700 0.075 0.000 2.383 282 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 282 S C 1.976 176.510 174.600 -0.110 0.000 1.030 282 S CA 1.533 59.687 58.200 -0.078 0.000 1.002 282 S CB -0.272 62.877 63.200 -0.085 0.000 0.829 282 S HN 0.512 nan 8.310 nan 0.000 0.467 283 Q N 0.199 119.973 119.800 -0.044 0.000 2.119 283 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 283 Q C 2.237 178.176 176.000 -0.103 0.000 0.972 283 Q CA 1.226 56.992 55.803 -0.061 0.000 0.847 283 Q CB -0.267 28.466 28.738 -0.009 0.000 0.903 283 Q HN 0.511 nan 8.270 nan 0.000 0.433 284 L N 0.763 121.940 121.223 -0.077 0.000 2.046 284 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 284 L C 2.567 179.200 176.870 -0.395 0.000 1.077 284 L CA 1.466 56.230 54.840 -0.127 0.000 0.747 284 L CB -0.275 41.786 42.059 0.004 0.000 0.896 284 L HN 0.251 nan 8.230 nan 0.000 0.432 285 R N -0.142 119.991 120.500 -0.611 0.000 2.083 285 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 285 R C 2.194 178.159 176.300 -0.557 0.000 1.137 285 R CA 1.622 57.117 56.100 -1.008 0.000 0.951 285 R CB -0.273 29.491 30.300 -0.893 0.000 0.851 285 R HN 0.461 nan 8.270 nan 0.000 0.434 286 A N 0.614 123.219 122.820 -0.359 0.000 1.933 286 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 286 A C 2.333 179.735 177.584 -0.304 0.000 1.175 286 A CA 1.591 53.462 52.037 -0.277 0.000 0.628 286 A CB -0.654 18.219 19.000 -0.212 0.000 0.814 286 A HN 0.553 nan 8.150 nan 0.000 0.444 287 A N -0.138 122.517 122.820 -0.276 0.000 1.898 287 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 287 A C 2.491 179.937 177.584 -0.231 0.000 1.181 287 A CA 1.986 53.874 52.037 -0.248 0.000 0.620 287 A CB -0.950 18.005 19.000 -0.076 0.000 0.819 287 A HN 0.993 nan 8.150 nan 0.000 0.442 288 A N -0.350 122.306 122.820 -0.273 0.000 1.873 288 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 288 A C 2.381 179.884 177.584 -0.135 0.000 1.186 288 A CA 1.973 53.863 52.037 -0.245 0.000 0.616 288 A CB -1.169 17.670 19.000 -0.267 0.000 0.823 288 A HN 1.165 nan 8.150 nan 0.000 0.442 289 V N -0.533 119.284 119.914 -0.162 0.000 2.515 289 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 289 V C 2.333 178.361 176.094 -0.110 0.000 1.058 289 V CA 2.874 65.117 62.300 -0.096 0.000 1.064 289 V CB -0.571 31.198 31.823 -0.090 0.000 0.675 289 V HN 0.592 nan 8.190 nan 0.000 0.461 290 Q N 1.153 120.822 119.800 -0.219 0.000 2.084 290 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 290 Q C 2.276 178.194 176.000 -0.136 0.000 0.978 290 Q CA 2.550 58.179 55.803 -0.290 0.000 0.844 290 Q CB -0.639 27.688 28.738 -0.684 0.000 0.898 290 Q HN 0.747 nan 8.270 nan 0.000 0.426 291 S N 0.400 116.072 115.700 -0.046 0.000 2.348 291 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 291 S C 2.006 176.656 174.600 0.084 0.000 1.033 291 S CA 1.100 59.374 58.200 0.123 0.000 1.010 291 S CB -0.835 62.451 63.200 0.145 0.000 0.891 291 S HN 0.604 nan 8.310 nan 0.000 0.442 292 A N 1.517 124.397 122.820 0.100 0.000 1.917 292 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 292 A C 2.346 180.025 177.584 0.159 0.000 1.182 292 A CA 2.218 54.381 52.037 0.210 0.000 0.633 292 A CB -1.508 17.611 19.000 0.199 0.000 0.819 292 A HN 0.483 nan 8.150 nan 0.000 0.448 293 T N 0.217 114.812 114.554 0.069 0.000 2.652 293 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 293 T C 1.571 176.279 174.700 0.014 0.000 1.039 293 T CA 1.645 63.768 62.100 0.039 0.000 1.153 293 T CB -0.514 68.350 68.868 -0.006 0.000 0.863 293 T HN 0.499 nan 8.240 nan 0.000 0.428 294 D N 0.810 121.214 120.400 0.006 0.000 2.116 294 D HA -0.069 4.571 4.640 -0.000 0.000 0.193 294 D C 1.997 178.246 176.300 -0.085 0.000 0.998 294 D CA 0.798 54.795 54.000 -0.004 0.000 0.836 294 D CB -0.345 40.488 40.800 0.055 0.000 0.951 294 D HN 0.162 nan 8.370 nan 0.000 0.449 295 L N -0.883 120.230 121.223 -0.183 0.000 2.068 295 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 295 L C 1.416 177.871 176.870 -0.691 0.000 1.076 295 L CA 1.587 56.109 54.840 -0.530 0.000 0.753 295 L CB -0.742 40.812 42.059 -0.843 0.000 0.910 295 L HN 0.158 nan 8.230 nan 0.000 0.439 296 Y N -1.294 119.028 120.300 0.037 0.000 2.527 296 Y HA 0.580 5.130 4.550 -0.000 0.000 0.247 296 Y C 1.089 177.001 175.900 0.019 0.000 1.138 296 Y CA -0.215 57.901 58.100 0.028 0.000 1.228 296 Y CB 0.055 38.532 38.460 0.029 0.000 1.252 296 Y HN 0.085 nan 8.280 nan 0.000 0.531 297 G N 0.603 109.465 108.800 0.105 0.000 2.719 297 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 297 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 297 G C 0.689 175.631 174.900 0.070 0.000 1.201 297 G CA -0.149 44.993 45.100 0.070 0.000 0.768 297 G HN 0.407 nan 8.290 nan 0.000 0.629 298 S N -0.633 115.091 115.700 0.039 0.000 2.419 298 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 298 S C 2.184 176.802 174.600 0.028 0.000 1.016 298 S CA 2.419 60.635 58.200 0.027 0.000 0.974 298 S CB -0.281 62.925 63.200 0.009 0.000 0.786 298 S HN 2.291 nan 8.310 nan 0.000 0.492 299 T N 0.364 114.937 114.554 0.032 0.000 3.122 299 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 299 T C 0.659 175.378 174.700 0.031 0.000 1.067 299 T CA 0.030 62.146 62.100 0.026 0.000 0.966 299 T CB -0.490 68.390 68.868 0.020 0.000 1.002 299 T HN 0.502 nan 8.240 nan 0.000 0.542 300 S N 0.676 116.405 115.700 0.049 0.000 2.593 300 S HA 0.183 4.653 4.470 -0.000 0.000 0.269 300 S C 1.257 175.867 174.600 0.016 0.000 1.334 300 S CA -0.464 57.765 58.200 0.048 0.000 1.015 300 S CB 1.427 64.691 63.200 0.106 0.000 0.912 300 S HN 0.309 nan 8.310 nan 0.000 0.541 301 Q N 0.927 120.719 119.800 -0.014 0.000 2.170 301 Q HA -0.123 4.216 4.340 -0.000 0.000 0.203 301 Q C 1.564 177.536 176.000 -0.046 0.000 0.976 301 Q CA 2.055 57.839 55.803 -0.033 0.000 0.858 301 Q CB -0.506 28.200 28.738 -0.053 0.000 0.907 301 Q HN 0.875 nan 8.270 nan 0.000 0.433 302 E N -0.638 119.511 120.200 -0.085 0.000 2.058 302 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 302 E C 1.974 178.582 176.600 0.014 0.000 0.997 302 E CA 1.569 57.907 56.400 -0.102 0.000 0.801 302 E CB -0.366 29.157 29.700 -0.295 0.000 0.746 302 E HN 0.202 nan 8.360 nan 0.000 0.450 303 V N 0.903 120.849 119.914 0.053 0.000 2.343 303 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 303 V C 2.189 178.308 176.094 0.042 0.000 1.051 303 V CA 1.798 64.134 62.300 0.061 0.000 1.036 303 V CB -0.861 30.996 31.823 0.056 0.000 0.654 303 V HN 0.373 nan 8.190 nan 0.000 0.451 304 A N -0.188 122.648 122.820 0.025 0.000 1.865 304 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 304 A C 2.479 180.078 177.584 0.025 0.000 1.191 304 A CA 2.495 54.544 52.037 0.020 0.000 0.623 304 A CB -0.835 18.169 19.000 0.007 0.000 0.826 304 A HN 0.530 nan 8.150 nan 0.000 0.444 305 S N -0.482 115.225 115.700 0.011 0.000 2.399 305 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 305 S C 1.839 176.464 174.600 0.042 0.000 1.022 305 S CA 1.311 59.515 58.200 0.006 0.000 0.983 305 S CB -0.447 62.735 63.200 -0.029 0.000 0.803 305 S HN 0.342 nan 8.310 nan 0.000 0.480 306 V N 1.908 121.871 119.914 0.082 0.000 2.343 306 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 306 V C 2.278 178.514 176.094 0.237 0.000 1.051 306 V CA 1.647 64.050 62.300 0.172 0.000 1.036 306 V CB -0.539 31.389 31.823 0.175 0.000 0.654 306 V HN 0.418 nan 8.190 nan 0.000 0.451 307 K N -0.592 119.894 120.400 0.143 0.000 2.026 307 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 307 K C 2.388 179.066 176.600 0.131 0.000 1.048 307 K CA 1.333 57.698 56.287 0.130 0.000 0.929 307 K CB -0.252 32.285 32.500 0.063 0.000 0.713 307 K HN 0.367 nan 8.250 nan 0.000 0.439 308 Q N 0.166 120.017 119.800 0.085 0.000 2.096 308 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 308 Q C 2.236 178.275 176.000 0.066 0.000 0.982 308 Q CA 1.654 57.496 55.803 0.066 0.000 0.850 308 Q CB -0.256 28.505 28.738 0.037 0.000 0.901 308 Q HN 0.344 nan 8.270 nan 0.000 0.422 309 A N 0.134 122.975 122.820 0.035 0.000 1.883 309 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 309 A C 1.899 179.418 177.584 -0.109 0.000 1.186 309 A CA 1.362 53.361 52.037 -0.064 0.000 0.624 309 A CB -0.894 18.015 19.000 -0.152 0.000 0.822 309 A HN 0.294 nan 8.150 nan 0.000 0.444 310 F N 0.461 120.423 119.950 0.021 0.000 2.186 310 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 310 F C 2.099 177.898 175.800 -0.003 0.000 1.090 310 F CA 1.574 59.573 58.000 -0.001 0.000 1.307 310 F CB -0.298 38.689 39.000 -0.023 0.000 1.019 310 F HN 0.197 nan 8.300 nan 0.000 0.489 311 D N 0.148 120.654 120.400 0.177 0.000 2.104 311 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 311 D C 2.371 178.744 176.300 0.122 0.000 0.994 311 D CA 1.473 55.545 54.000 0.120 0.000 0.830 311 D CB -0.682 40.177 40.800 0.099 0.000 0.959 311 D HN 0.218 nan 8.370 nan 0.000 0.452 312 A N 0.565 123.466 122.820 0.134 0.000 1.940 312 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 312 A C 2.208 179.965 177.584 0.288 0.000 1.176 312 A CA 1.942 54.112 52.037 0.221 0.000 0.631 312 A CB -0.612 18.525 19.000 0.228 0.000 0.814 312 A HN 0.266 nan 8.150 nan 0.000 0.446 313 V N -3.622 116.364 119.914 0.120 0.000 3.633 313 V HA 0.521 4.641 4.120 -0.000 0.000 0.283 313 V C 1.209 177.060 176.094 -0.405 0.000 1.305 313 V CA 0.483 62.770 62.300 -0.021 0.000 1.153 313 V CB -1.028 30.794 31.823 -0.002 0.000 0.950 313 V HN 1.540 nan 8.190 nan 0.000 0.432 314 G N 0.238 108.883 108.800 -0.259 0.000 2.198 314 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 314 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 314 G C -0.050 174.784 174.900 -0.110 0.000 1.042 314 G CA 0.198 45.169 45.100 -0.215 0.000 0.791 314 G HN 0.937 nan 8.290 nan 0.000 0.502 315 V N 1.776 121.667 119.914 -0.038 0.000 2.311 315 V HA 0.480 4.600 4.120 -0.000 0.000 0.275 315 V C 0.383 176.454 176.094 -0.038 0.000 1.022 315 V CA -0.663 61.592 62.300 -0.075 0.000 0.830 315 V CB 1.268 33.187 31.823 0.159 0.000 1.012 315 V HN 0.344 nan 8.190 nan 0.000 0.452 316 K N 0.000 120.327 120.400 -0.122 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 316 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543