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 2p0u_1_A DATA FIRST_RESID 8 DATA SEQUENCE HHHGGLVPRG SHGGSSRSRL IAQAVGPATV LAMGKAVPAN VFEQATYPDF DATA SEQUENCE FFNITNSNDK PALKAKFQRI CDKSGIKKRH FYLDQKILES NPAMCTYMET DATA SEQUENCE SLNCRQEIAV AQVPKLAKEA SMNAIKEWGR PKSEITHIVM ATTSGVNMPG DATA SEQUENCE AELATAKLLG LRPNVRRVMM YQQGXFAGAT VLRVAKDLAE NNAGARVLAI DATA SEQUENCE CSEVTAVTFR APSETHIDGL VGSALFGDGA AAVIVGSDPR PGIERPIYEM DATA SEQUENCE HWAGEMVLPE SDGAIDGHLT EAGLVFHLLK DVPGLITKNI GGFLKDTKNL DATA SEQUENCE VGASSWNELF WAVHPGGPAI LDQVEAKLEL EKGKFQASRD ILSDYGNMSS DATA SEQUENCE ASVLFVLDRV RERSLESNKS TFGEGSEWGF LIGFGPGLTV ETLLLRALPL DATA SEQUENCE QQA 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.045 175.328 -0.471 0.000 0.993 8 H CA 0.000 55.765 56.048 -0.472 0.000 1.023 8 H CB 0.000 29.327 29.762 -0.725 0.000 1.292 9 H N 1.315 120.031 119.070 -0.590 0.000 2.525 9 H HA 0.179 4.734 4.556 -0.001 0.000 0.275 9 H C 0.345 175.644 175.328 -0.049 0.000 0.984 9 H CA 1.042 56.937 56.048 -0.255 0.000 1.264 9 H CB -0.009 29.614 29.762 -0.233 0.000 1.432 9 H HN 0.652 nan 8.280 nan 0.000 0.549 10 H N 0.379 119.560 119.070 0.184 0.000 2.820 10 H HA -0.159 4.396 4.556 -0.002 0.000 0.295 10 H C 1.643 177.149 175.328 0.296 0.000 1.187 10 H CA 1.383 57.626 56.048 0.324 0.000 1.144 10 H CB -1.638 28.242 29.762 0.196 0.000 1.354 10 H HN 0.889 nan 8.280 nan 0.000 0.395 11 G N -1.745 107.382 108.800 0.545 0.000 2.279 11 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.223 11 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.223 11 G C 1.345 176.292 174.900 0.077 0.000 1.015 11 G CA 0.945 46.182 45.100 0.228 0.000 0.621 11 G HN 1.600 nan 8.290 nan 0.000 0.506 12 G N -0.088 108.801 108.800 0.148 0.000 2.153 12 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.252 12 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.252 12 G C 1.171 176.098 174.900 0.046 0.000 0.994 12 G CA 1.165 46.306 45.100 0.067 0.000 0.698 12 G HN 1.349 nan 8.290 nan 0.000 0.521 13 L N -1.100 120.160 121.223 0.061 0.000 2.240 13 L HA 0.147 4.486 4.340 -0.002 0.000 0.211 13 L C 1.107 178.002 176.870 0.042 0.000 1.106 13 L CA 1.026 55.890 54.840 0.041 0.000 0.793 13 L CB 0.131 42.213 42.059 0.039 0.000 0.927 13 L HN 0.199 nan 8.230 nan 0.000 0.446 14 V N 0.102 120.050 119.914 0.057 0.000 2.464 14 V HA 0.152 4.271 4.120 -0.002 0.000 0.255 14 V C -1.491 174.645 176.094 0.070 0.000 0.946 14 V CA -0.622 61.707 62.300 0.050 0.000 0.988 14 V CB 0.789 32.631 31.823 0.032 0.000 1.210 14 V HN 0.020 nan 8.190 nan 0.000 0.523 15 P HA -0.156 nan 4.420 nan 0.000 0.219 15 P C 1.309 178.717 177.300 0.180 0.000 1.146 15 P CA 1.121 64.298 63.100 0.128 0.000 0.808 15 P CB 0.374 32.135 31.700 0.102 0.000 0.779 16 R N -0.634 119.947 120.500 0.135 0.000 2.237 16 R HA 0.053 4.392 4.340 -0.002 0.000 0.219 16 R C 2.348 178.703 176.300 0.093 0.000 1.080 16 R CA 1.320 57.523 56.100 0.170 0.000 0.995 16 R CB -0.546 29.813 30.300 0.098 0.000 0.875 16 R HN 0.297 nan 8.270 nan 0.000 0.462 17 G N -0.599 108.194 108.800 -0.012 0.000 2.833 17 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.214 17 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.214 17 G C 1.105 175.879 174.900 -0.209 0.000 1.075 17 G CA 0.085 45.100 45.100 -0.141 0.000 0.799 17 G HN 0.312 nan 8.290 nan 0.000 0.541 18 S N 0.729 116.376 115.700 -0.088 0.000 2.558 18 S HA 0.092 4.561 4.470 -0.002 0.000 0.217 18 S C 0.945 175.564 174.600 0.033 0.000 0.975 18 S CA -0.102 58.082 58.200 -0.026 0.000 0.912 18 S CB -0.453 62.804 63.200 0.094 0.000 0.776 18 S HN 0.647 nan 8.310 nan 0.000 0.526 19 H N -0.127 119.006 119.070 0.105 0.000 2.745 19 H HA 0.604 5.159 4.556 -0.002 0.000 0.373 19 H C 1.327 176.704 175.328 0.081 0.000 1.226 19 H CA 0.007 56.117 56.048 0.103 0.000 1.435 19 H CB 0.157 29.962 29.762 0.071 0.000 1.461 19 H HN 0.045 nan 8.280 nan 0.000 0.616 20 G N 0.719 109.680 108.800 0.268 0.000 3.026 20 G HA2 0.150 4.109 3.960 -0.002 0.000 0.208 20 G HA3 0.150 4.109 3.960 -0.002 0.000 0.208 20 G C 0.641 175.666 174.900 0.208 0.000 1.169 20 G CA 0.002 45.206 45.100 0.174 0.000 0.788 20 G HN 0.945 nan 8.290 nan 0.000 0.533 21 G N 0.499 109.562 108.800 0.439 0.000 2.351 21 G HA2 0.476 4.435 3.960 -0.002 0.000 0.287 21 G HA3 0.476 4.435 3.960 -0.002 0.000 0.287 21 G C 0.037 175.080 174.900 0.237 0.000 1.159 21 G CA 0.621 45.894 45.100 0.287 0.000 0.929 21 G HN 0.736 nan 8.290 nan 0.000 0.435 22 S N -0.190 115.584 115.700 0.123 0.000 2.727 22 S HA 0.495 4.964 4.470 -0.002 0.000 0.278 22 S C 1.308 175.942 174.600 0.057 0.000 1.186 22 S CA 0.302 58.551 58.200 0.082 0.000 0.836 22 S CB 0.926 64.154 63.200 0.047 0.000 1.186 22 S HN 1.110 nan 8.310 nan 0.000 0.499 23 S N 0.296 116.021 115.700 0.042 0.000 2.442 23 S HA 0.002 4.471 4.470 -0.002 0.000 0.236 23 S C 1.126 175.744 174.600 0.029 0.000 1.007 23 S CA 0.446 58.665 58.200 0.033 0.000 0.965 23 S CB -0.472 62.744 63.200 0.026 0.000 0.773 23 S HN 0.622 nan 8.310 nan 0.000 0.504 24 R N 1.148 121.665 120.500 0.029 0.000 2.476 24 R HA 0.377 4.716 4.340 -0.002 0.000 0.276 24 R C 0.116 176.434 176.300 0.029 0.000 0.941 24 R CA 0.397 56.512 56.100 0.025 0.000 1.088 24 R CB 0.306 30.618 30.300 0.019 0.000 1.216 24 R HN 0.636 nan 8.270 nan 0.000 0.533 25 S N -0.434 115.289 115.700 0.038 0.000 2.618 25 S HA 0.667 5.136 4.470 -0.002 0.000 0.277 25 S C -0.575 174.059 174.600 0.057 0.000 1.138 25 S CA -0.991 57.236 58.200 0.044 0.000 0.844 25 S CB 2.517 65.743 63.200 0.044 0.000 1.127 25 S HN 0.004 nan 8.310 nan 0.000 0.474 26 R N 0.198 120.733 120.500 0.058 0.000 2.589 26 R HA 0.479 4.818 4.340 -0.002 0.000 0.293 26 R C 0.649 176.996 176.300 0.077 0.000 0.963 26 R CA -0.902 55.234 56.100 0.061 0.000 0.905 26 R CB 1.239 31.567 30.300 0.046 0.000 1.144 26 R HN 0.559 nan 8.270 nan 0.000 0.459 27 L N 2.359 123.624 121.223 0.071 0.000 2.017 27 L HA 0.032 4.371 4.340 -0.002 0.000 0.208 27 L C 0.330 177.234 176.870 0.058 0.000 1.073 27 L CA 1.931 56.813 54.840 0.069 0.000 0.745 27 L CB 0.211 42.271 42.059 0.001 0.000 0.894 27 L HN 0.458 nan 8.230 nan 0.000 0.432 28 I N 0.392 120.988 120.570 0.043 0.000 2.378 28 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 28 I C 0.443 176.586 176.117 0.043 0.000 0.992 28 I CA -0.900 60.424 61.300 0.040 0.000 1.154 28 I CB 0.569 38.588 38.000 0.032 0.000 1.315 28 I HN 0.084 nan 8.210 nan 0.000 0.448 29 A N 7.414 130.260 122.820 0.044 0.000 2.445 29 A HA 0.379 4.698 4.320 -0.002 0.000 0.242 29 A C 0.487 178.092 177.584 0.036 0.000 1.075 29 A CA -0.265 51.796 52.037 0.040 0.000 0.777 29 A CB 0.333 19.356 19.000 0.039 0.000 1.013 29 A HN 0.739 nan 8.150 nan 0.000 0.493 30 Q N 1.086 120.905 119.800 0.031 0.000 2.169 30 Q HA 0.714 5.053 4.340 -0.002 0.000 0.234 30 Q C -0.031 175.983 176.000 0.023 0.000 0.980 30 Q CA -0.180 55.638 55.803 0.025 0.000 0.941 30 Q CB 1.141 29.892 28.738 0.022 0.000 1.199 30 Q HN 0.849 nan 8.270 nan 0.000 0.496 31 A N 0.348 123.178 122.820 0.016 0.000 2.272 31 A HA 0.453 4.773 4.320 -0.002 0.000 0.275 31 A C 0.862 178.457 177.584 0.018 0.000 1.096 31 A CA -0.354 51.692 52.037 0.016 0.000 0.822 31 A CB 0.542 19.547 19.000 0.007 0.000 1.088 31 A HN 0.559 nan 8.150 nan 0.000 0.495 32 V N 0.373 120.300 119.914 0.021 0.000 2.627 32 V HA 0.189 4.308 4.120 -0.002 0.000 0.239 32 V C 1.685 177.797 176.094 0.029 0.000 1.077 32 V CA 1.290 63.605 62.300 0.026 0.000 1.103 32 V CB -1.041 30.798 31.823 0.027 0.000 0.802 32 V HN 1.012 nan 8.190 nan 0.000 0.482 33 G N 1.377 110.192 108.800 0.025 0.000 2.588 33 G HA2 0.422 4.381 3.960 -0.002 0.000 0.281 33 G HA3 0.422 4.381 3.960 -0.002 0.000 0.281 33 G C -2.515 172.387 174.900 0.004 0.000 1.236 33 G CA -0.829 44.288 45.100 0.028 0.000 0.969 33 G HN 0.269 nan 8.290 nan 0.000 0.504 34 P HA 0.296 nan 4.420 nan 0.000 0.272 34 P C -0.160 177.085 177.300 -0.092 0.000 1.223 34 P CA -0.065 62.973 63.100 -0.102 0.000 0.784 34 P CB 0.939 32.462 31.700 -0.294 0.000 0.923 35 A N 2.495 125.257 122.820 -0.097 0.000 2.477 35 A HA 0.458 4.777 4.320 -0.002 0.000 0.246 35 A C 0.761 178.300 177.584 -0.074 0.000 1.078 35 A CA 0.297 52.287 52.037 -0.078 0.000 0.770 35 A CB -0.641 18.311 19.000 -0.079 0.000 1.011 35 A HN 0.677 nan 8.150 nan 0.000 0.494 36 T N -0.940 113.580 114.554 -0.057 0.000 2.908 36 T HA 0.569 4.918 4.350 -0.002 0.000 0.290 36 T C -0.570 174.102 174.700 -0.047 0.000 1.034 36 T CA -0.758 61.319 62.100 -0.038 0.000 1.010 36 T CB 1.283 70.132 68.868 -0.032 0.000 1.068 36 T HN 0.525 nan 8.240 nan 0.000 0.481 37 V N 3.779 123.685 119.914 -0.013 0.000 2.408 37 V HA 0.241 4.360 4.120 -0.002 0.000 0.267 37 V C 0.940 176.973 176.094 -0.101 0.000 1.047 37 V CA -0.245 62.037 62.300 -0.031 0.000 0.937 37 V CB 0.311 32.197 31.823 0.105 0.000 0.999 37 V HN 0.855 nan 8.190 nan 0.000 0.472 38 L N 4.292 125.430 121.223 -0.142 0.000 2.513 38 L HA 0.577 4.916 4.340 -0.002 0.000 0.222 38 L C 0.791 177.594 176.870 -0.111 0.000 1.096 38 L CA 0.597 55.362 54.840 -0.124 0.000 0.857 38 L CB 0.212 42.191 42.059 -0.134 0.000 1.026 38 L HN 0.747 nan 8.230 nan 0.000 0.469 39 A N 0.124 122.855 122.820 -0.148 0.000 2.583 39 A HA 0.752 5.071 4.320 -0.002 0.000 0.292 39 A C -1.404 176.114 177.584 -0.110 0.000 1.045 39 A CA -0.495 51.480 52.037 -0.103 0.000 0.672 39 A CB 1.318 20.300 19.000 -0.031 0.000 1.283 39 A HN -0.014 nan 8.150 nan 0.000 0.419 40 M N 0.886 120.433 119.600 -0.089 0.000 2.324 40 M HA 0.599 5.078 4.480 -0.002 0.000 0.288 40 M C -0.021 176.212 176.300 -0.112 0.000 1.097 40 M CA -0.290 54.952 55.300 -0.096 0.000 0.928 40 M CB 2.699 35.255 32.600 -0.074 0.000 1.648 40 M HN 1.148 nan 8.290 nan 0.000 0.460 41 G N 2.126 110.842 108.800 -0.140 0.000 2.619 41 G HA2 0.893 4.852 3.960 -0.002 0.000 0.296 41 G HA3 0.893 4.852 3.960 -0.002 0.000 0.296 41 G C -1.818 172.924 174.900 -0.263 0.000 1.334 41 G CA -0.656 44.346 45.100 -0.163 0.000 0.934 41 G HN 0.742 nan 8.290 nan 0.000 0.476 42 K N -1.133 119.071 120.400 -0.327 0.000 2.495 42 K HA 0.889 5.208 4.320 -0.002 0.000 0.268 42 K C -1.176 175.247 176.600 -0.296 0.000 1.008 42 K CA -1.048 54.939 56.287 -0.500 0.000 0.882 42 K CB 2.392 34.186 32.500 -1.176 0.000 1.443 42 K HN 1.292 nan 8.250 nan 0.000 0.447 43 A N 0.374 123.073 122.820 -0.202 0.000 2.589 43 A HA 0.634 4.953 4.320 -0.002 0.000 0.296 43 A C -1.327 176.247 177.584 -0.017 0.000 1.062 43 A CA -0.413 51.575 52.037 -0.082 0.000 0.686 43 A CB 1.627 20.604 19.000 -0.039 0.000 1.282 43 A HN 1.045 nan 8.150 nan 0.000 0.404 44 V N -1.145 118.720 119.914 -0.082 0.000 3.078 44 V HA 0.914 5.033 4.120 -0.002 0.000 0.311 44 V C -2.860 173.128 176.094 -0.176 0.000 1.138 44 V CA -2.083 60.129 62.300 -0.147 0.000 1.007 44 V CB 1.659 33.282 31.823 -0.334 0.000 1.045 44 V HN 0.820 nan 8.190 nan 0.000 0.432 45 P HA 0.314 nan 4.420 nan 0.000 0.273 45 P C 0.659 177.928 177.300 -0.050 0.000 1.250 45 P CA 0.291 63.131 63.100 -0.434 0.000 0.793 45 P CB 1.241 32.382 31.700 -0.931 0.000 1.011 46 A N 1.220 124.035 122.820 -0.007 0.000 1.968 46 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 46 A C 0.966 178.624 177.584 0.124 0.000 1.169 46 A CA 0.781 52.875 52.037 0.096 0.000 0.638 46 A CB -0.895 18.155 19.000 0.083 0.000 0.812 46 A HN 0.573 nan 8.150 nan 0.000 0.446 47 N N 0.833 119.624 118.700 0.151 0.000 2.438 47 N HA 0.245 4.984 4.740 -0.002 0.000 0.267 47 N C -0.941 174.680 175.510 0.185 0.000 1.222 47 N CA 0.259 53.432 53.050 0.204 0.000 0.930 47 N CB 1.283 40.031 38.487 0.434 0.000 1.083 47 N HN 0.036 nan 8.380 nan 0.000 0.476 48 V N 4.011 123.909 119.914 -0.028 0.000 2.383 48 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 48 V C -0.331 175.689 176.094 -0.122 0.000 1.036 48 V CA -0.460 61.729 62.300 -0.186 0.000 0.889 48 V CB 0.015 31.671 31.823 -0.278 0.000 0.985 48 V HN 0.376 nan 8.190 nan 0.000 0.459 49 F N 3.137 123.006 119.950 -0.136 0.000 2.403 49 F HA 0.451 4.977 4.527 -0.002 0.000 0.355 49 F C 0.668 176.469 175.800 0.001 0.000 1.119 49 F CA -0.951 57.067 58.000 0.031 0.000 1.007 49 F CB 1.307 40.487 39.000 0.300 0.000 1.194 49 F HN 0.412 nan 8.300 nan 0.000 0.443 50 E N 2.662 122.922 120.200 0.100 0.000 2.376 50 E HA -0.037 4.312 4.350 -0.002 0.000 0.266 50 E C 0.898 177.592 176.600 0.156 0.000 1.009 50 E CA 0.006 56.446 56.400 0.066 0.000 0.902 50 E CB 1.071 30.785 29.700 0.024 0.000 0.972 50 E HN 0.607 nan 8.360 nan 0.000 0.439 51 Q N 3.446 123.294 119.800 0.079 0.000 2.167 51 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 51 Q C 1.801 177.863 176.000 0.104 0.000 0.970 51 Q CA 1.851 57.703 55.803 0.082 0.000 0.855 51 Q CB -0.160 28.565 28.738 -0.023 0.000 0.911 51 Q HN 0.681 nan 8.270 nan 0.000 0.438 52 A N -0.509 122.351 122.820 0.067 0.000 1.917 52 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 52 A C 2.007 179.650 177.584 0.099 0.000 1.182 52 A CA 2.174 54.245 52.037 0.055 0.000 0.633 52 A CB -0.858 18.161 19.000 0.032 0.000 0.819 52 A HN 0.555 nan 8.150 nan 0.000 0.448 53 T N -5.429 109.217 114.554 0.153 0.000 3.174 53 T HA 0.191 4.540 4.350 -0.002 0.000 0.269 53 T C 1.136 176.028 174.700 0.320 0.000 1.017 53 T CA 0.292 62.505 62.100 0.188 0.000 0.899 53 T CB -0.312 68.639 68.868 0.139 0.000 1.077 53 T HN 0.323 nan 8.240 nan 0.000 0.552 54 Y N 3.259 123.721 120.300 0.269 0.000 2.207 54 Y HA 0.075 4.624 4.550 -0.001 0.000 0.287 54 Y C -1.102 175.161 175.900 0.605 0.000 1.156 54 Y CA 0.863 59.238 58.100 0.458 0.000 1.182 54 Y CB -1.071 37.622 38.460 0.388 0.000 0.979 54 Y HN 0.233 nan 8.280 nan 0.000 0.521 55 P HA -0.160 nan 4.420 nan 0.000 0.216 55 P C 1.224 178.781 177.300 0.428 0.000 1.153 55 P CA 2.255 65.727 63.100 0.619 0.000 0.858 55 P CB 0.023 31.950 31.700 0.378 0.000 0.789 56 D N -1.392 119.178 120.400 0.283 0.000 2.084 56 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 56 D C 1.767 178.207 176.300 0.234 0.000 0.990 56 D CA 1.084 55.213 54.000 0.215 0.000 0.826 56 D CB -1.068 39.836 40.800 0.173 0.000 0.971 56 D HN 0.143 nan 8.370 nan 0.000 0.453 57 F N 1.017 121.051 119.950 0.140 0.000 2.069 57 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 57 F C 2.164 178.028 175.800 0.106 0.000 1.113 57 F CA 1.082 59.156 58.000 0.124 0.000 1.214 57 F CB -0.588 38.519 39.000 0.178 0.000 0.978 57 F HN -0.130 nan 8.300 nan 0.000 0.474 58 F N 0.208 119.938 119.950 -0.367 0.000 2.095 58 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 58 F C 1.974 177.570 175.800 -0.340 0.000 1.104 58 F CA 1.749 59.457 58.000 -0.486 0.000 1.232 58 F CB -1.106 37.681 39.000 -0.355 0.000 0.987 58 F HN 0.005 nan 8.300 nan 0.000 0.475 59 F N 0.480 120.259 119.950 -0.286 0.000 2.325 59 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 59 F C 2.247 177.877 175.800 -0.283 0.000 1.090 59 F CA 0.957 58.756 58.000 -0.335 0.000 1.392 59 F CB -0.903 38.015 39.000 -0.138 0.000 1.053 59 F HN -0.007 nan 8.300 nan 0.000 0.521 60 N N 0.249 118.897 118.700 -0.087 0.000 2.092 60 N HA -0.141 4.598 4.740 -0.002 0.000 0.189 60 N C 2.016 177.398 175.510 -0.213 0.000 1.040 60 N CA 1.062 54.049 53.050 -0.105 0.000 0.845 60 N CB -0.681 37.779 38.487 -0.044 0.000 1.017 60 N HN 0.171 nan 8.380 nan 0.000 0.426 61 I N 1.230 121.574 120.570 -0.377 0.000 2.454 61 I HA -0.179 3.990 4.170 -0.002 0.000 0.254 61 I C 1.699 177.646 176.117 -0.284 0.000 1.156 61 I CA 1.314 62.403 61.300 -0.352 0.000 1.433 61 I CB -0.530 37.128 38.000 -0.570 0.000 1.082 61 I HN 0.249 nan 8.210 nan 0.000 0.432 62 T N -2.514 111.782 114.554 -0.430 0.000 3.144 62 T HA 0.116 4.465 4.350 -0.002 0.000 0.249 62 T C 0.703 175.199 174.700 -0.339 0.000 1.089 62 T CA -0.014 61.824 62.100 -0.437 0.000 0.989 62 T CB -0.595 67.783 68.868 -0.818 0.000 0.992 62 T HN 0.412 nan 8.240 nan 0.000 0.540 63 N N 1.079 119.626 118.700 -0.255 0.000 2.725 63 N HA -0.133 4.606 4.740 -0.002 0.000 0.251 63 N C -0.161 175.249 175.510 -0.167 0.000 1.031 63 N CA 0.894 53.847 53.050 -0.162 0.000 0.720 63 N CB -1.635 36.781 38.487 -0.117 0.000 0.930 63 N HN 0.516 nan 8.380 nan 0.000 0.543 64 S N -0.709 114.870 115.700 -0.201 0.000 2.663 64 S HA 0.175 4.644 4.470 -0.002 0.000 0.243 64 S C 1.279 175.966 174.600 0.144 0.000 1.009 64 S CA -0.635 57.481 58.200 -0.141 0.000 0.988 64 S CB 0.419 63.310 63.200 -0.514 0.000 0.896 64 S HN 0.305 nan 8.310 nan 0.000 0.502 65 N N 3.022 121.784 118.700 0.104 0.000 2.443 65 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 65 N C 1.093 176.646 175.510 0.072 0.000 1.037 65 N CA 1.048 54.168 53.050 0.116 0.000 0.896 65 N CB -0.157 38.362 38.487 0.054 0.000 0.959 65 N HN 0.665 nan 8.380 nan 0.000 0.442 66 D N 0.024 120.454 120.400 0.050 0.000 2.336 66 D HA -0.050 4.589 4.640 -0.002 0.000 0.229 66 D C -0.164 176.160 176.300 0.040 0.000 1.061 66 D CA 0.317 54.333 54.000 0.028 0.000 0.875 66 D CB -0.102 40.702 40.800 0.006 0.000 0.904 66 D HN 0.128 nan 8.370 nan 0.000 0.525 67 K N 1.463 121.916 120.400 0.088 0.000 3.022 67 K HA 0.195 4.514 4.320 -0.002 0.000 0.178 67 K C -1.894 174.753 176.600 0.078 0.000 1.089 67 K CA -1.465 54.883 56.287 0.103 0.000 0.916 67 K CB 1.869 34.466 32.500 0.161 0.000 1.159 67 K HN -0.067 nan 8.250 nan 0.000 0.592 68 P HA -0.242 nan 4.420 nan 0.000 0.216 68 P C 1.161 178.428 177.300 -0.055 0.000 1.150 68 P CA 1.293 64.363 63.100 -0.049 0.000 0.837 68 P CB 0.415 32.098 31.700 -0.028 0.000 0.786 69 A N -0.056 122.758 122.820 -0.010 0.000 1.898 69 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 69 A C 2.263 179.859 177.584 0.020 0.000 1.181 69 A CA 1.355 53.393 52.037 0.002 0.000 0.620 69 A CB -1.604 17.405 19.000 0.015 0.000 0.819 69 A HN 0.171 nan 8.150 nan 0.000 0.442 70 L N -0.004 121.257 121.223 0.064 0.000 2.083 70 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 70 L C 2.278 179.221 176.870 0.123 0.000 1.083 70 L CA 2.472 57.404 54.840 0.154 0.000 0.752 70 L CB -0.492 41.714 42.059 0.245 0.000 0.899 70 L HN 0.483 nan 8.230 nan 0.000 0.433 71 K N -0.779 119.482 120.400 -0.232 0.000 2.057 71 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 71 K C 2.009 178.463 176.600 -0.244 0.000 1.050 71 K CA 1.242 57.035 56.287 -0.823 0.000 0.935 71 K CB -0.219 31.621 32.500 -1.100 0.000 0.715 71 K HN 0.384 nan 8.250 nan 0.000 0.439 72 A N 1.599 124.341 122.820 -0.131 0.000 1.933 72 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 72 A C 2.043 179.630 177.584 0.005 0.000 1.175 72 A CA 1.814 53.820 52.037 -0.052 0.000 0.628 72 A CB -0.472 18.506 19.000 -0.037 0.000 0.814 72 A HN 0.404 nan 8.150 nan 0.000 0.444 73 K N -1.720 118.710 120.400 0.050 0.000 2.057 73 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 73 K C 1.784 178.476 176.600 0.154 0.000 1.050 73 K CA 1.489 57.830 56.287 0.091 0.000 0.935 73 K CB -0.311 32.258 32.500 0.115 0.000 0.715 73 K HN 0.365 nan 8.250 nan 0.000 0.439 74 F N 2.153 122.139 119.950 0.061 0.000 2.186 74 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 74 F C 2.412 178.260 175.800 0.080 0.000 1.090 74 F CA 1.677 59.755 58.000 0.129 0.000 1.307 74 F CB -0.389 38.808 39.000 0.328 0.000 1.019 74 F HN 0.143 nan 8.300 nan 0.000 0.489 75 Q N 0.579 120.383 119.800 0.006 0.000 2.084 75 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 75 Q C 2.315 178.252 176.000 -0.104 0.000 0.978 75 Q CA 1.804 57.558 55.803 -0.083 0.000 0.844 75 Q CB -0.244 28.476 28.738 -0.031 0.000 0.898 75 Q HN 0.361 nan 8.270 nan 0.000 0.426 76 R N -0.412 120.052 120.500 -0.060 0.000 2.092 76 R HA -0.045 4.294 4.340 -0.002 0.000 0.231 76 R C 2.307 178.557 176.300 -0.083 0.000 1.119 76 R CA 1.466 57.534 56.100 -0.054 0.000 0.970 76 R CB -0.331 29.956 30.300 -0.023 0.000 0.864 76 R HN 0.364 nan 8.270 nan 0.000 0.440 77 I N 0.012 120.518 120.570 -0.107 0.000 2.202 77 I HA -0.324 3.845 4.170 -0.002 0.000 0.242 77 I C 2.363 178.355 176.117 -0.208 0.000 1.091 77 I CA 1.011 62.232 61.300 -0.133 0.000 1.368 77 I CB -0.318 37.622 38.000 -0.100 0.000 1.058 77 I HN 0.241 nan 8.210 nan 0.000 0.410 78 C N 0.735 119.832 119.300 -0.338 0.000 2.425 78 C HA -0.158 4.301 4.460 -0.002 0.000 0.277 78 C C 2.376 177.268 174.990 -0.164 0.000 1.280 78 C CA 0.711 59.546 59.018 -0.305 0.000 1.744 78 C CB -1.026 26.487 27.740 -0.377 0.000 1.989 78 C HN 0.522 nan 8.230 nan 0.000 0.491 79 D N 0.553 120.876 120.400 -0.128 0.000 2.219 79 D HA -0.072 4.567 4.640 -0.002 0.000 0.205 79 D C 1.790 178.048 176.300 -0.071 0.000 0.970 79 D CA 1.068 55.021 54.000 -0.080 0.000 0.851 79 D CB -0.284 40.480 40.800 -0.060 0.000 0.943 79 D HN 0.470 nan 8.370 nan 0.000 0.488 80 K N 0.369 120.721 120.400 -0.080 0.000 2.399 80 K HA 0.125 4.444 4.320 -0.002 0.000 0.204 80 K C 1.482 178.037 176.600 -0.076 0.000 1.023 80 K CA 0.052 56.300 56.287 -0.066 0.000 1.127 80 K CB 0.733 33.200 32.500 -0.056 0.000 0.856 80 K HN 0.049 nan 8.250 nan 0.000 0.514 81 S N -0.230 115.412 115.700 -0.097 0.000 2.515 81 S HA 0.011 4.480 4.470 -0.002 0.000 0.231 81 S C 1.515 176.059 174.600 -0.093 0.000 0.987 81 S CA 0.763 58.898 58.200 -0.108 0.000 0.936 81 S CB -0.249 62.867 63.200 -0.140 0.000 0.766 81 S HN 0.396 nan 8.310 nan 0.000 0.528 82 G N 0.829 109.584 108.800 -0.075 0.000 2.162 82 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 82 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 82 G C -0.024 174.835 174.900 -0.069 0.000 0.976 82 G CA 0.405 45.468 45.100 -0.062 0.000 0.655 82 G HN 0.614 nan 8.290 nan 0.000 0.533 83 I N -0.052 120.468 120.570 -0.084 0.000 2.377 83 I HA 0.373 4.542 4.170 -0.002 0.000 0.293 83 I C 1.158 177.226 176.117 -0.082 0.000 0.987 83 I CA -0.606 60.639 61.300 -0.092 0.000 1.185 83 I CB 1.787 39.719 38.000 -0.114 0.000 1.341 83 I HN 0.075 nan 8.210 nan 0.000 0.455 84 K N 5.921 126.270 120.400 -0.085 0.000 2.276 84 K HA 0.144 4.463 4.320 -0.002 0.000 0.198 84 K C 0.052 176.604 176.600 -0.080 0.000 1.052 84 K CA 0.632 56.875 56.287 -0.074 0.000 0.984 84 K CB 0.587 33.042 32.500 -0.075 0.000 0.836 84 K HN 0.704 nan 8.250 nan 0.000 0.490 85 K N -0.771 119.561 120.400 -0.115 0.000 2.607 85 K HA 0.395 4.714 4.320 -0.002 0.000 0.287 85 K C -1.478 175.015 176.600 -0.177 0.000 0.996 85 K CA -1.071 55.137 56.287 -0.133 0.000 0.876 85 K CB 1.724 34.124 32.500 -0.166 0.000 1.496 85 K HN -0.155 nan 8.250 nan 0.000 0.415 86 R N 0.443 120.801 120.500 -0.237 0.000 2.808 86 R HA 0.405 4.744 4.340 -0.002 0.000 0.272 86 R C -1.082 174.894 176.300 -0.540 0.000 0.995 86 R CA -1.045 54.829 56.100 -0.377 0.000 0.917 86 R CB 1.924 31.859 30.300 -0.609 0.000 1.217 86 R HN 0.588 nan 8.270 nan 0.000 0.471 87 H N 1.484 120.235 119.070 -0.532 0.000 2.466 87 H HA 0.402 4.957 4.556 -0.001 0.000 0.338 87 H C -0.937 174.052 175.328 -0.564 0.000 1.091 87 H CA -0.246 55.595 56.048 -0.344 0.000 1.207 87 H CB 1.304 30.993 29.762 -0.122 0.000 1.466 87 H HN 0.233 nan 8.280 nan 0.000 0.493 88 F N 0.717 120.726 119.950 0.097 0.000 2.576 88 F HA 0.147 4.673 4.527 -0.001 0.000 0.313 88 F C 0.284 176.114 175.800 0.050 0.000 1.078 88 F CA -0.822 57.183 58.000 0.008 0.000 0.921 88 F CB 0.931 39.813 39.000 -0.196 0.000 1.232 88 F HN 0.471 nan 8.300 nan 0.000 0.459 89 Y N 0.828 121.294 120.300 0.277 0.000 2.314 89 Y HA 0.189 4.738 4.550 -0.002 0.000 0.294 89 Y C 0.997 176.983 175.900 0.144 0.000 1.119 89 Y CA 0.650 58.856 58.100 0.177 0.000 1.179 89 Y CB -0.080 38.455 38.460 0.124 0.000 1.025 89 Y HN 0.243 nan 8.280 nan 0.000 0.541 90 L N 1.835 123.214 121.223 0.260 0.000 2.485 90 L HA 0.109 4.448 4.340 -0.002 0.000 0.275 90 L C -0.260 176.681 176.870 0.118 0.000 1.207 90 L CA 0.132 55.016 54.840 0.072 0.000 0.855 90 L CB 0.260 42.222 42.059 -0.162 0.000 1.114 90 L HN 0.275 nan 8.230 nan 0.000 0.485 91 D N -0.486 120.006 120.400 0.153 0.000 2.752 91 D HA 0.093 4.732 4.640 -0.002 0.000 0.313 91 D C 0.200 176.667 176.300 0.278 0.000 1.225 91 D CA -0.762 53.416 54.000 0.297 0.000 0.976 91 D CB 0.836 41.797 40.800 0.268 0.000 1.443 91 D HN 0.416 nan 8.370 nan 0.000 0.515 92 Q N -0.480 119.528 119.800 0.348 0.000 2.061 92 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 92 Q C 1.582 177.676 176.000 0.156 0.000 0.984 92 Q CA 2.023 58.015 55.803 0.314 0.000 0.846 92 Q CB -0.012 28.908 28.738 0.303 0.000 0.902 92 Q HN 0.350 nan 8.270 nan 0.000 0.421 93 K N 0.643 121.118 120.400 0.125 0.000 2.009 93 K HA -0.140 4.179 4.320 -0.002 0.000 0.210 93 K C 1.796 178.428 176.600 0.054 0.000 1.049 93 K CA 1.845 58.179 56.287 0.078 0.000 0.929 93 K CB -0.471 32.073 32.500 0.073 0.000 0.714 93 K HN 0.347 nan 8.250 nan 0.000 0.440 94 I N 0.500 121.103 120.570 0.055 0.000 2.208 94 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 94 I C 2.172 178.281 176.117 -0.013 0.000 1.097 94 I CA 1.197 62.510 61.300 0.021 0.000 1.363 94 I CB -0.279 37.735 38.000 0.023 0.000 1.051 94 I HN 0.142 nan 8.210 nan 0.000 0.413 95 L N 0.242 121.449 121.223 -0.027 0.000 2.141 95 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 95 L C 2.419 179.269 176.870 -0.033 0.000 1.094 95 L CA 1.332 56.125 54.840 -0.078 0.000 0.763 95 L CB -0.517 41.463 42.059 -0.132 0.000 0.908 95 L HN 0.272 nan 8.230 nan 0.000 0.437 96 E N -0.534 119.666 120.200 -0.001 0.000 2.208 96 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 96 E C 2.065 178.664 176.600 -0.001 0.000 0.988 96 E CA 0.994 57.395 56.400 0.002 0.000 0.828 96 E CB 0.067 29.778 29.700 0.020 0.000 0.763 96 E HN 0.339 nan 8.360 nan 0.000 0.478 97 S N 0.731 116.430 115.700 -0.000 0.000 2.562 97 S HA 0.060 4.529 4.470 -0.002 0.000 0.221 97 S C 0.574 175.168 174.600 -0.010 0.000 0.975 97 S CA 0.190 58.388 58.200 -0.002 0.000 0.918 97 S CB 0.132 63.333 63.200 0.002 0.000 0.772 97 S HN 0.202 nan 8.310 nan 0.000 0.531 98 N N 1.488 120.178 118.700 -0.017 0.000 2.703 98 N HA 0.154 4.893 4.740 -0.002 0.000 0.283 98 N C -2.375 173.127 175.510 -0.015 0.000 1.851 98 N CA -0.942 52.097 53.050 -0.018 0.000 0.826 98 N CB 1.427 39.899 38.487 -0.026 0.000 1.239 98 N HN 0.173 nan 8.380 nan 0.000 0.495 99 P HA -0.208 nan 4.420 nan 0.000 0.217 99 P C 1.301 178.598 177.300 -0.004 0.000 1.151 99 P CA 1.177 64.270 63.100 -0.011 0.000 0.849 99 P CB 0.437 32.129 31.700 -0.014 0.000 0.787 100 A N -0.211 122.606 122.820 -0.005 0.000 1.978 100 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 100 A C 2.363 179.956 177.584 0.016 0.000 1.170 100 A CA 1.963 53.998 52.037 -0.003 0.000 0.636 100 A CB -1.435 17.559 19.000 -0.010 0.000 0.810 100 A HN 0.161 nan 8.150 nan 0.000 0.448 101 M N -1.283 118.337 119.600 0.033 0.000 2.476 101 M HA -0.108 4.371 4.480 -0.002 0.000 0.262 101 M C 1.336 177.748 176.300 0.188 0.000 1.079 101 M CA 0.661 56.018 55.300 0.096 0.000 1.104 101 M CB -0.278 32.364 32.600 0.070 0.000 1.409 101 M HN 0.493 nan 8.290 nan 0.000 0.467 102 C N 0.587 119.953 119.300 0.109 0.000 2.697 102 C HA 0.104 4.563 4.460 -0.002 0.000 0.267 102 C C 1.704 176.688 174.990 -0.009 0.000 1.278 102 C CA -0.151 58.930 59.018 0.104 0.000 1.708 102 C CB -1.815 25.938 27.740 0.022 0.000 1.860 102 C HN 0.509 nan 8.230 nan 0.000 0.589 103 T N -3.133 111.424 114.554 0.005 0.000 2.884 103 T HA 0.287 4.636 4.350 -0.002 0.000 0.277 103 T C 0.661 175.380 174.700 0.031 0.000 0.976 103 T CA -0.247 61.848 62.100 -0.007 0.000 0.956 103 T CB 0.892 69.760 68.868 -0.000 0.000 1.113 103 T HN 0.227 nan 8.240 nan 0.000 0.554 104 Y N 0.576 120.823 120.300 -0.088 0.000 2.176 104 Y HA 0.352 4.901 4.550 -0.002 0.000 0.291 104 Y C 1.767 177.640 175.900 -0.044 0.000 1.122 104 Y CA 0.980 59.034 58.100 -0.076 0.000 1.128 104 Y CB 0.065 38.482 38.460 -0.071 0.000 1.005 104 Y HN 0.554 nan 8.280 nan 0.000 0.509 105 M N 0.869 120.332 119.600 -0.228 0.000 3.039 105 M HA 0.226 4.705 4.480 -0.002 0.000 0.442 105 M C -1.089 175.127 176.300 -0.140 0.000 1.408 105 M CA 0.014 55.123 55.300 -0.319 0.000 0.804 105 M CB 0.354 32.666 32.600 -0.480 0.000 1.471 105 M HN -0.021 nan 8.290 nan 0.000 0.516 106 E N 0.503 120.658 120.200 -0.075 0.000 2.373 106 E HA 0.201 4.550 4.350 -0.002 0.000 0.263 106 E C -0.164 176.405 176.600 -0.052 0.000 1.073 106 E CA -0.141 56.230 56.400 -0.048 0.000 0.894 106 E CB 0.685 30.369 29.700 -0.027 0.000 1.008 106 E HN 0.171 nan 8.360 nan 0.000 0.420 107 T N 1.699 116.226 114.554 -0.045 0.000 2.800 107 T HA 0.005 4.354 4.350 -0.002 0.000 0.283 107 T C 0.832 175.511 174.700 -0.036 0.000 0.999 107 T CA 0.599 62.673 62.100 -0.043 0.000 1.176 107 T CB 0.009 68.856 68.868 -0.036 0.000 0.973 107 T HN 0.596 nan 8.240 nan 0.000 0.519 108 S N 1.545 117.222 115.700 -0.038 0.000 2.702 108 S HA 0.038 4.507 4.470 -0.002 0.000 0.257 108 S C 1.215 175.797 174.600 -0.030 0.000 0.981 108 S CA -0.448 57.736 58.200 -0.028 0.000 1.414 108 S CB -0.414 62.776 63.200 -0.016 0.000 1.239 108 S HN 0.387 nan 8.310 nan 0.000 0.676 109 L N 3.382 124.581 121.223 -0.040 0.000 2.043 109 L HA -0.050 4.290 4.340 -0.002 0.000 0.212 109 L C 1.783 178.628 176.870 -0.042 0.000 1.075 109 L CA 2.222 57.034 54.840 -0.045 0.000 0.752 109 L CB -1.076 40.950 42.059 -0.055 0.000 0.891 109 L HN 0.303 nan 8.230 nan 0.000 0.432 110 N N -0.901 117.775 118.700 -0.038 0.000 2.223 110 N HA -0.171 4.568 4.740 -0.002 0.000 0.185 110 N C 1.858 177.349 175.510 -0.031 0.000 1.016 110 N CA 1.737 54.766 53.050 -0.036 0.000 0.863 110 N CB -0.871 37.597 38.487 -0.032 0.000 0.983 110 N HN 0.498 nan 8.380 nan 0.000 0.429 111 C N 0.688 119.972 119.300 -0.027 0.000 2.453 111 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 111 C C 2.585 177.560 174.990 -0.025 0.000 1.262 111 C CA 0.123 59.127 59.018 -0.024 0.000 1.718 111 C CB -0.941 26.788 27.740 -0.018 0.000 2.031 111 C HN 0.466 nan 8.230 nan 0.000 0.480 112 R N 0.631 121.118 120.500 -0.022 0.000 2.081 112 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 112 R C 2.459 178.742 176.300 -0.029 0.000 1.131 112 R CA 1.118 57.207 56.100 -0.019 0.000 0.960 112 R CB -0.355 29.937 30.300 -0.013 0.000 0.856 112 R HN 0.587 nan 8.270 nan 0.000 0.436 113 Q N 0.706 120.483 119.800 -0.038 0.000 2.096 113 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 113 Q C 2.013 177.988 176.000 -0.041 0.000 0.982 113 Q CA 1.476 57.252 55.803 -0.046 0.000 0.850 113 Q CB -0.122 28.582 28.738 -0.056 0.000 0.901 113 Q HN 0.483 nan 8.270 nan 0.000 0.422 114 E N 0.328 120.506 120.200 -0.037 0.000 2.085 114 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 114 E C 2.028 178.602 176.600 -0.043 0.000 0.994 114 E CA 0.821 57.200 56.400 -0.036 0.000 0.801 114 E CB -0.038 29.643 29.700 -0.031 0.000 0.743 114 E HN 0.318 nan 8.360 nan 0.000 0.453 115 I N 0.655 121.198 120.570 -0.045 0.000 2.163 115 I HA -0.212 3.957 4.170 -0.002 0.000 0.240 115 I C 2.588 178.660 176.117 -0.075 0.000 1.081 115 I CA 1.021 62.285 61.300 -0.061 0.000 1.353 115 I CB -0.337 37.635 38.000 -0.046 0.000 1.054 115 I HN 0.161 nan 8.210 nan 0.000 0.407 116 A N 0.434 123.226 122.820 -0.045 0.000 1.933 116 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 116 A C 2.394 179.963 177.584 -0.024 0.000 1.175 116 A CA 1.501 53.520 52.037 -0.029 0.000 0.628 116 A CB -0.920 18.077 19.000 -0.006 0.000 0.814 116 A HN 0.256 nan 8.150 nan 0.000 0.444 117 V N -0.350 119.549 119.914 -0.025 0.000 2.392 117 V HA -0.245 3.874 4.120 -0.002 0.000 0.249 117 V C 2.898 178.981 176.094 -0.018 0.000 1.059 117 V CA 2.015 64.310 62.300 -0.009 0.000 1.051 117 V CB -1.097 30.717 31.823 -0.016 0.000 0.658 117 V HN 0.616 nan 8.190 nan 0.000 0.455 118 A N -1.112 121.678 122.820 -0.051 0.000 1.943 118 A HA -0.100 4.219 4.320 -0.002 0.000 0.213 118 A C 2.172 179.691 177.584 -0.109 0.000 1.181 118 A CA 0.933 52.930 52.037 -0.067 0.000 0.653 118 A CB -0.238 18.716 19.000 -0.077 0.000 0.833 118 A HN 0.559 nan 8.150 nan 0.000 0.451 119 Q N -0.320 119.370 119.800 -0.185 0.000 2.123 119 Q HA -0.061 4.278 4.340 -0.002 0.000 0.199 119 Q C 2.080 178.031 176.000 -0.081 0.000 0.966 119 Q CA 1.376 56.982 55.803 -0.328 0.000 0.845 119 Q CB -0.266 28.103 28.738 -0.615 0.000 0.907 119 Q HN 0.448 nan 8.270 nan 0.000 0.439 120 V N 2.209 122.119 119.914 -0.007 0.000 2.255 120 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 120 V C -0.753 175.374 176.094 0.055 0.000 1.051 120 V CA 2.215 64.550 62.300 0.059 0.000 1.018 120 V CB -1.554 30.307 31.823 0.065 0.000 0.641 120 V HN 0.346 nan 8.190 nan 0.000 0.445 121 P HA -0.178 nan 4.420 nan 0.000 0.219 121 P C 1.560 178.883 177.300 0.038 0.000 1.150 121 P CA 1.540 64.656 63.100 0.027 0.000 0.814 121 P CB 0.036 31.747 31.700 0.018 0.000 0.787 122 K N -0.226 120.198 120.400 0.040 0.000 2.026 122 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 122 K C 2.143 178.813 176.600 0.117 0.000 1.048 122 K CA 0.957 57.283 56.287 0.066 0.000 0.929 122 K CB -0.616 31.914 32.500 0.050 0.000 0.713 122 K HN -0.065 nan 8.250 nan 0.000 0.439 123 L N 1.014 122.343 121.223 0.176 0.000 2.093 123 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 123 L C 2.223 179.149 176.870 0.093 0.000 1.085 123 L CA 1.886 56.837 54.840 0.185 0.000 0.755 123 L CB -0.629 41.592 42.059 0.269 0.000 0.904 123 L HN 0.272 nan 8.230 nan 0.000 0.435 124 A N -0.848 122.016 122.820 0.072 0.000 1.933 124 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 124 A C 2.435 180.032 177.584 0.021 0.000 1.175 124 A CA 1.802 53.860 52.037 0.034 0.000 0.628 124 A CB -0.570 18.442 19.000 0.020 0.000 0.814 124 A HN 0.435 nan 8.150 nan 0.000 0.444 125 K N -0.401 120.018 120.400 0.031 0.000 2.057 125 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 125 K C 1.733 178.346 176.600 0.022 0.000 1.049 125 K CA 1.531 57.833 56.287 0.025 0.000 0.931 125 K CB -0.144 32.374 32.500 0.030 0.000 0.714 125 K HN 0.401 nan 8.250 nan 0.000 0.440 126 E N 0.467 120.685 120.200 0.031 0.000 2.051 126 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 126 E C 1.978 178.573 176.600 -0.008 0.000 0.991 126 E CA 1.212 57.624 56.400 0.019 0.000 0.799 126 E CB -0.311 29.407 29.700 0.031 0.000 0.748 126 E HN 0.419 nan 8.360 nan 0.000 0.449 127 A N 1.092 123.901 122.820 -0.018 0.000 1.877 127 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 127 A C 2.530 180.084 177.584 -0.049 0.000 1.186 127 A CA 1.885 53.887 52.037 -0.058 0.000 0.620 127 A CB -0.575 18.388 19.000 -0.061 0.000 0.822 127 A HN 0.190 nan 8.150 nan 0.000 0.443 128 S N -0.512 115.172 115.700 -0.026 0.000 2.368 128 S HA -0.149 4.320 4.470 -0.002 0.000 0.225 128 S C 2.017 176.618 174.600 0.002 0.000 1.030 128 S CA 1.648 59.836 58.200 -0.019 0.000 0.999 128 S CB -0.316 62.879 63.200 -0.008 0.000 0.844 128 S HN 0.450 nan 8.310 nan 0.000 0.459 129 M N 1.941 121.547 119.600 0.009 0.000 2.159 129 M HA -0.020 4.459 4.480 -0.002 0.000 0.263 129 M C 1.588 177.899 176.300 0.019 0.000 1.063 129 M CA 1.113 56.427 55.300 0.023 0.000 1.110 129 M CB -1.596 31.016 32.600 0.020 0.000 1.374 129 M HN 0.229 nan 8.290 nan 0.000 0.411 130 N N 0.558 119.255 118.700 -0.005 0.000 2.188 130 N HA -0.036 4.703 4.740 -0.002 0.000 0.184 130 N C 1.723 177.229 175.510 -0.006 0.000 1.018 130 N CA 1.616 54.656 53.050 -0.015 0.000 0.858 130 N CB -0.293 38.164 38.487 -0.050 0.000 0.989 130 N HN 0.343 nan 8.380 nan 0.000 0.426 131 A N 1.104 123.914 122.820 -0.017 0.000 1.898 131 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 131 A C 2.315 179.943 177.584 0.073 0.000 1.181 131 A CA 0.771 52.800 52.037 -0.013 0.000 0.620 131 A CB -0.593 18.369 19.000 -0.064 0.000 0.819 131 A HN 0.193 nan 8.150 nan 0.000 0.442 132 I N -0.577 120.057 120.570 0.108 0.000 2.286 132 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 132 I C 2.369 178.610 176.117 0.207 0.000 1.115 132 I CA 1.115 62.564 61.300 0.250 0.000 1.392 132 I CB -0.171 37.951 38.000 0.203 0.000 1.065 132 I HN 0.165 nan 8.210 nan 0.000 0.418 133 K N 0.565 121.028 120.400 0.104 0.000 2.057 133 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 133 K C 1.948 178.588 176.600 0.066 0.000 1.049 133 K CA 1.322 57.646 56.287 0.061 0.000 0.931 133 K CB -0.336 32.183 32.500 0.031 0.000 0.714 133 K HN 0.419 nan 8.250 nan 0.000 0.440 134 E N -0.454 119.793 120.200 0.078 0.000 2.047 134 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 134 E C 1.858 178.539 176.600 0.135 0.000 0.987 134 E CA 0.834 57.276 56.400 0.070 0.000 0.799 134 E CB -0.170 29.553 29.700 0.038 0.000 0.752 134 E HN 0.304 nan 8.360 nan 0.000 0.449 135 W N 0.943 122.217 121.300 -0.043 0.000 2.338 135 W HA -0.148 4.511 4.660 -0.002 0.000 0.304 135 W C 1.436 177.936 176.519 -0.031 0.000 1.212 135 W CA 2.691 60.012 57.345 -0.040 0.000 1.264 135 W CB -0.619 28.820 29.460 -0.036 0.000 1.142 135 W HN 0.320 nan 8.180 nan 0.000 0.512 136 G N 0.384 109.172 108.800 -0.021 0.000 2.143 136 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.249 136 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.249 136 G C 0.402 175.061 174.900 -0.401 0.000 0.981 136 G CA 0.247 45.239 45.100 -0.180 0.000 0.665 136 G HN 0.283 nan 8.290 nan 0.000 0.528 137 R N -0.171 119.864 120.500 -0.776 0.000 2.758 137 R HA 0.591 4.930 4.340 -0.002 0.000 0.265 137 R C -2.560 173.406 176.300 -0.556 0.000 1.016 137 R CA -2.296 53.246 56.100 -0.929 0.000 1.040 137 R CB 0.024 29.187 30.300 -1.896 0.000 1.152 137 R HN 0.044 nan 8.270 nan 0.000 0.503 138 P HA 0.077 nan 4.420 nan 0.000 0.271 138 P C 0.360 177.626 177.300 -0.057 0.000 1.216 138 P CA -0.048 62.958 63.100 -0.156 0.000 0.771 138 P CB 0.499 32.131 31.700 -0.113 0.000 0.864 139 K N 1.018 121.441 120.400 0.039 0.000 2.442 139 K HA -0.114 4.205 4.320 -0.002 0.000 0.198 139 K C 1.279 177.953 176.600 0.124 0.000 1.044 139 K CA 1.611 57.983 56.287 0.142 0.000 0.948 139 K CB -0.483 32.078 32.500 0.102 0.000 0.762 139 K HN 0.396 nan 8.250 nan 0.000 0.472 140 S N 1.050 116.789 115.700 0.065 0.000 2.481 140 S HA -0.068 4.401 4.470 -0.002 0.000 0.231 140 S C 1.407 176.056 174.600 0.082 0.000 0.996 140 S CA 0.557 58.789 58.200 0.054 0.000 0.942 140 S CB -0.078 63.134 63.200 0.020 0.000 0.768 140 S HN 0.447 nan 8.310 nan 0.000 0.520 141 E N 0.590 120.867 120.200 0.128 0.000 2.511 141 E HA 0.196 4.545 4.350 -0.002 0.000 0.196 141 E C -0.155 176.615 176.600 0.282 0.000 1.066 141 E CA -0.003 56.513 56.400 0.193 0.000 0.871 141 E CB -0.071 29.741 29.700 0.186 0.000 0.863 141 E HN 0.626 nan 8.360 nan 0.000 0.520 142 I N 2.086 122.807 120.570 0.252 0.000 2.452 142 I HA -0.054 4.115 4.170 -0.002 0.000 0.287 142 I C 1.580 177.751 176.117 0.089 0.000 1.079 142 I CA 0.166 61.559 61.300 0.156 0.000 1.387 142 I CB 1.119 39.184 38.000 0.110 0.000 1.404 142 I HN 0.043 nan 8.210 nan 0.000 0.522 143 T N 1.086 115.699 114.554 0.097 0.000 3.015 143 T HA 0.162 4.511 4.350 -0.002 0.000 0.250 143 T C 0.375 174.981 174.700 -0.157 0.000 1.057 143 T CA 0.277 62.385 62.100 0.013 0.000 1.066 143 T CB 0.025 68.951 68.868 0.098 0.000 0.959 143 T HN 0.550 nan 8.240 nan 0.000 0.488 144 H N -0.263 118.795 119.070 -0.021 0.000 2.930 144 H HA 0.724 5.279 4.556 -0.002 0.000 0.371 144 H C -1.501 173.800 175.328 -0.045 0.000 1.169 144 H CA -1.015 55.014 56.048 -0.031 0.000 1.157 144 H CB 2.116 31.856 29.762 -0.037 0.000 1.789 144 H HN 0.237 nan 8.280 nan 0.000 0.547 145 I N 2.346 122.963 120.570 0.078 0.000 2.478 145 I HA 0.499 4.668 4.170 -0.002 0.000 0.287 145 I C -1.457 174.662 176.117 0.003 0.000 1.042 145 I CA -0.805 60.505 61.300 0.016 0.000 1.067 145 I CB 0.873 38.868 38.000 -0.008 0.000 1.233 145 I HN 0.341 nan 8.210 nan 0.000 0.431 146 V N 8.397 128.299 119.914 -0.020 0.000 2.409 146 V HA 0.529 4.648 4.120 -0.002 0.000 0.291 146 V C -0.199 175.861 176.094 -0.056 0.000 1.020 146 V CA -0.420 61.858 62.300 -0.036 0.000 0.848 146 V CB 1.538 33.337 31.823 -0.039 0.000 0.990 146 V HN 0.792 nan 8.190 nan 0.000 0.430 147 M N 4.266 123.819 119.600 -0.078 0.000 2.550 147 M HA 0.901 5.380 4.480 -0.002 0.000 0.292 147 M C -1.155 175.066 176.300 -0.130 0.000 1.221 147 M CA -0.423 54.818 55.300 -0.099 0.000 0.873 147 M CB 2.387 34.920 32.600 -0.112 0.000 1.727 147 M HN 0.728 nan 8.290 nan 0.000 0.459 148 A N 1.729 124.480 122.820 -0.115 0.000 2.515 148 A HA 0.898 5.217 4.320 -0.002 0.000 0.298 148 A C -1.055 176.472 177.584 -0.096 0.000 1.059 148 A CA -0.530 51.435 52.037 -0.120 0.000 0.698 148 A CB 2.153 21.101 19.000 -0.087 0.000 1.289 148 A HN 0.801 nan 8.150 nan 0.000 0.404 149 T N -0.596 113.915 114.554 -0.072 0.000 2.893 149 T HA 0.533 4.882 4.350 -0.002 0.000 0.337 149 T C -0.360 174.369 174.700 0.048 0.000 1.587 149 T CA 0.387 62.484 62.100 -0.005 0.000 1.066 149 T CB 1.359 70.251 68.868 0.040 0.000 1.414 149 T HN 0.690 nan 8.240 nan 0.000 0.488 150 T N 2.099 116.664 114.554 0.018 0.000 3.132 150 T HA 0.255 4.604 4.350 -0.002 0.000 0.274 150 T C 0.112 174.815 174.700 0.004 0.000 1.011 150 T CA -0.167 61.938 62.100 0.008 0.000 0.899 150 T CB 0.244 69.092 68.868 -0.033 0.000 1.089 150 T HN 0.463 nan 8.240 nan 0.000 0.543 151 S N 2.555 118.276 115.700 0.035 0.000 2.921 151 S HA 0.606 5.075 4.470 -0.002 0.000 0.244 151 S C 0.777 175.395 174.600 0.029 0.000 1.291 151 S CA -0.598 57.616 58.200 0.022 0.000 1.010 151 S CB 0.290 63.514 63.200 0.040 0.000 1.255 151 S HN 0.790 nan 8.310 nan 0.000 0.492 152 G N 1.100 109.883 108.800 -0.028 0.000 2.781 152 G HA2 0.017 3.976 3.960 -0.002 0.000 0.683 152 G HA3 0.017 3.976 3.960 -0.002 0.000 0.683 152 G C -0.687 174.079 174.900 -0.224 0.000 1.390 152 G CA -0.516 44.531 45.100 -0.088 0.000 0.850 152 G HN 1.612 nan 8.290 nan 0.000 0.557 153 V N -2.037 117.643 119.914 -0.389 0.000 2.971 153 V HA 0.964 5.083 4.120 -0.002 0.000 0.309 153 V C -0.371 175.453 176.094 -0.450 0.000 1.130 153 V CA -0.996 60.768 62.300 -0.894 0.000 0.964 153 V CB 2.125 33.420 31.823 -0.880 0.000 1.029 153 V HN 1.279 nan 8.190 nan 0.000 0.427 154 N N 2.967 121.460 118.700 -0.344 0.000 2.825 154 N HA 0.695 5.434 4.740 -0.002 0.000 0.253 154 N C -1.602 173.922 175.510 0.023 0.000 1.426 154 N CA -0.660 52.343 53.050 -0.078 0.000 0.851 154 N CB 2.423 40.916 38.487 0.011 0.000 1.470 154 N HN 0.767 nan 8.380 nan 0.000 0.517 155 M N 1.491 121.102 119.600 0.019 0.000 2.124 155 M HA 0.362 4.841 4.480 -0.002 0.000 0.280 155 M C -2.455 173.861 176.300 0.027 0.000 0.954 155 M CA -1.359 53.964 55.300 0.038 0.000 0.958 155 M CB 1.692 34.301 32.600 0.015 0.000 1.611 155 M HN 0.267 nan 8.290 nan 0.000 0.449 156 P HA 0.329 nan 4.420 nan 0.000 0.271 156 P C 0.219 177.574 177.300 0.091 0.000 1.233 156 P CA -0.286 62.845 63.100 0.051 0.000 0.789 156 P CB 0.472 32.191 31.700 0.031 0.000 0.951 157 G N -0.444 108.426 108.800 0.116 0.000 2.616 157 G HA2 0.360 4.319 3.960 -0.002 0.000 0.268 157 G HA3 0.360 4.319 3.960 -0.002 0.000 0.268 157 G C 0.960 175.912 174.900 0.087 0.000 1.213 157 G CA -0.110 45.100 45.100 0.184 0.000 0.926 157 G HN 0.555 nan 8.290 nan 0.000 0.523 158 A N -0.289 122.580 122.820 0.082 0.000 1.978 158 A HA -0.092 4.227 4.320 -0.002 0.000 0.220 158 A C 2.163 179.724 177.584 -0.038 0.000 1.170 158 A CA 2.084 54.134 52.037 0.020 0.000 0.636 158 A CB -0.352 18.656 19.000 0.013 0.000 0.810 158 A HN 0.753 nan 8.150 nan 0.000 0.448 159 E N 0.209 120.354 120.200 -0.092 0.000 2.150 159 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 159 E C 1.826 178.406 176.600 -0.034 0.000 0.985 159 E CA 1.536 57.892 56.400 -0.072 0.000 0.814 159 E CB -0.632 29.010 29.700 -0.096 0.000 0.752 159 E HN 0.469 nan 8.360 nan 0.000 0.466 160 L N 1.212 122.423 121.223 -0.021 0.000 2.109 160 L HA 0.146 4.485 4.340 -0.002 0.000 0.207 160 L C 2.515 179.385 176.870 -0.000 0.000 1.086 160 L CA 1.968 56.803 54.840 -0.007 0.000 0.760 160 L CB -0.909 41.151 42.059 0.002 0.000 0.910 160 L HN 0.157 nan 8.230 nan 0.000 0.437 161 A N -1.332 121.492 122.820 0.006 0.000 1.908 161 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 161 A C 2.245 179.833 177.584 0.006 0.000 1.181 161 A CA 2.373 54.416 52.037 0.010 0.000 0.627 161 A CB -1.193 17.818 19.000 0.018 0.000 0.818 161 A HN 0.506 nan 8.150 nan 0.000 0.445 162 T N 0.165 114.720 114.554 0.001 0.000 2.777 162 T HA 0.042 4.391 4.350 -0.002 0.000 0.266 162 T C 2.247 176.948 174.700 0.002 0.000 1.040 162 T CA 1.444 63.545 62.100 0.002 0.000 1.141 162 T CB -0.450 68.415 68.868 -0.006 0.000 0.868 162 T HN 0.596 nan 8.240 nan 0.000 0.444 163 A N 1.857 124.675 122.820 -0.002 0.000 1.940 163 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 163 A C 2.260 179.847 177.584 0.005 0.000 1.176 163 A CA 1.594 53.631 52.037 0.000 0.000 0.631 163 A CB -0.432 18.564 19.000 -0.005 0.000 0.814 163 A HN 0.455 nan 8.150 nan 0.000 0.446 164 K N -0.424 119.979 120.400 0.004 0.000 2.057 164 K HA 0.002 4.321 4.320 -0.002 0.000 0.206 164 K C 1.843 178.448 176.600 0.009 0.000 1.050 164 K CA 1.302 57.593 56.287 0.006 0.000 0.935 164 K CB -0.374 32.129 32.500 0.005 0.000 0.715 164 K HN 0.458 nan 8.250 nan 0.000 0.439 165 L N 0.875 122.104 121.223 0.010 0.000 2.131 165 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 165 L C 2.189 179.069 176.870 0.016 0.000 1.092 165 L CA 1.043 55.891 54.840 0.013 0.000 0.759 165 L CB -0.321 41.748 42.059 0.016 0.000 0.903 165 L HN 0.198 nan 8.230 nan 0.000 0.435 166 L N -0.627 120.605 121.223 0.016 0.000 2.341 166 L HA 0.085 4.424 4.340 -0.002 0.000 0.214 166 L C 1.316 178.198 176.870 0.021 0.000 1.115 166 L CA 0.568 55.420 54.840 0.021 0.000 0.820 166 L CB -0.447 41.625 42.059 0.022 0.000 0.944 166 L HN 0.471 nan 8.230 nan 0.000 0.452 167 G N 1.041 109.850 108.800 0.016 0.000 2.256 167 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.272 167 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.272 167 G C 0.075 174.986 174.900 0.017 0.000 1.076 167 G CA -0.195 44.914 45.100 0.014 0.000 0.882 167 G HN 0.178 nan 8.290 nan 0.000 0.497 168 L N -0.121 121.112 121.223 0.017 0.000 2.475 168 L HA 0.446 4.785 4.340 -0.002 0.000 0.253 168 L C 1.791 178.667 176.870 0.010 0.000 1.198 168 L CA -1.077 53.774 54.840 0.020 0.000 0.814 168 L CB 0.400 42.469 42.059 0.017 0.000 1.134 168 L HN 0.499 nan 8.230 nan 0.000 0.478 169 R N 0.647 121.152 120.500 0.009 0.000 2.698 169 R HA 0.051 4.391 4.340 -0.002 0.000 0.266 169 R C -2.137 174.157 176.300 -0.010 0.000 1.026 169 R CA -1.130 54.970 56.100 -0.000 0.000 1.102 169 R CB -0.381 29.917 30.300 -0.002 0.000 0.978 169 R HN 0.318 nan 8.270 nan 0.000 0.436 170 P HA -0.140 nan 4.420 nan 0.000 0.222 170 P C 0.106 177.392 177.300 -0.022 0.000 1.147 170 P CA 1.227 64.319 63.100 -0.013 0.000 0.790 170 P CB 0.030 31.724 31.700 -0.010 0.000 0.780 171 N N -0.927 117.756 118.700 -0.029 0.000 2.279 171 N HA 0.018 4.757 4.740 -0.002 0.000 0.226 171 N C -0.106 175.361 175.510 -0.071 0.000 1.126 171 N CA -0.285 52.739 53.050 -0.043 0.000 0.846 171 N CB -0.607 37.856 38.487 -0.040 0.000 1.050 171 N HN -0.034 nan 8.380 nan 0.000 0.502 172 V N 1.228 121.103 119.914 -0.065 0.000 2.655 172 V HA 0.102 4.221 4.120 -0.002 0.000 0.300 172 V C 0.267 176.288 176.094 -0.121 0.000 1.044 172 V CA -0.357 61.885 62.300 -0.096 0.000 1.095 172 V CB 0.121 31.913 31.823 -0.051 0.000 0.952 172 V HN 0.253 nan 8.190 nan 0.000 0.485 173 R N 5.772 126.136 120.500 -0.226 0.000 2.340 173 R HA 0.479 4.818 4.340 -0.002 0.000 0.300 173 R C -0.258 176.012 176.300 -0.049 0.000 1.069 173 R CA -0.160 55.836 56.100 -0.173 0.000 0.984 173 R CB 0.751 30.858 30.300 -0.321 0.000 1.003 173 R HN 0.724 nan 8.270 nan 0.000 0.459 174 R N 1.583 122.074 120.500 -0.015 0.000 2.711 174 R HA 0.558 4.897 4.340 -0.002 0.000 0.284 174 R C -1.147 175.158 176.300 0.007 0.000 0.968 174 R CA -0.908 55.191 56.100 -0.001 0.000 0.924 174 R CB 2.188 32.477 30.300 -0.019 0.000 1.162 174 R HN 0.234 nan 8.270 nan 0.000 0.465 175 V N 3.241 123.152 119.914 -0.005 0.000 2.532 175 V HA 0.292 4.411 4.120 -0.002 0.000 0.294 175 V C -1.065 174.996 176.094 -0.055 0.000 1.036 175 V CA -0.648 61.643 62.300 -0.016 0.000 0.876 175 V CB 1.624 33.444 31.823 -0.004 0.000 1.012 175 V HN 0.670 nan 8.190 nan 0.000 0.432 176 M N 6.628 126.182 119.600 -0.078 0.000 2.227 176 M HA 0.692 5.171 4.480 -0.002 0.000 0.335 176 M C -0.877 175.334 176.300 -0.148 0.000 1.053 176 M CA -0.050 55.150 55.300 -0.167 0.000 0.973 176 M CB 1.562 34.029 32.600 -0.222 0.000 1.623 176 M HN 0.587 nan 8.290 nan 0.000 0.434 177 M N 5.562 125.058 119.600 -0.174 0.000 2.016 177 M HA 0.336 4.815 4.480 -0.002 0.000 0.315 177 M C -1.568 174.686 176.300 -0.076 0.000 0.930 177 M CA -0.455 54.798 55.300 -0.077 0.000 0.899 177 M CB 0.674 33.259 32.600 -0.026 0.000 1.401 177 M HN 0.517 nan 8.290 nan 0.000 0.386 178 Y N 0.985 121.276 120.300 -0.015 0.000 2.314 178 Y HA 0.136 4.685 4.550 -0.001 0.000 0.334 178 Y C 1.149 177.028 175.900 -0.036 0.000 1.266 178 Y CA 0.407 58.490 58.100 -0.028 0.000 1.391 178 Y CB 0.650 39.096 38.460 -0.023 0.000 1.306 178 Y HN 0.611 nan 8.280 nan 0.000 0.558 179 Q N 0.681 120.579 119.800 0.164 0.000 2.434 179 Q HA -0.265 4.074 4.340 -0.002 0.000 0.299 179 Q C 0.484 176.479 176.000 -0.007 0.000 1.286 179 Q CA 0.615 56.444 55.803 0.043 0.000 0.872 179 Q CB -0.608 28.146 28.738 0.026 0.000 1.193 179 Q HN 0.689 nan 8.270 nan 0.000 0.466 180 Q N -1.116 118.632 119.800 -0.087 0.000 2.259 180 Q HA 0.344 4.683 4.340 -0.002 0.000 0.201 180 Q C 1.147 176.824 176.000 -0.539 0.000 0.938 180 Q CA 1.393 57.049 55.803 -0.246 0.000 0.872 180 Q CB 0.563 29.136 28.738 -0.276 0.000 0.971 180 Q HN 0.660 nan 8.270 nan 0.000 0.494 184 A N 1.645 124.332 122.820 -0.222 0.000 2.125 184 A HA 0.251 4.570 4.320 -0.002 0.000 0.219 184 A C 2.296 179.867 177.584 -0.021 0.000 1.156 184 A CA 1.856 53.853 52.037 -0.066 0.000 0.671 184 A CB -1.468 17.413 19.000 -0.198 0.000 0.794 184 A HN 0.671 nan 8.150 nan 0.000 0.459 185 G N -0.426 108.345 108.800 -0.048 0.000 2.418 185 G HA2 0.017 3.976 3.960 -0.002 0.000 0.217 185 G HA3 0.017 3.976 3.960 -0.002 0.000 0.217 185 G C 1.695 176.604 174.900 0.015 0.000 1.158 185 G CA 1.200 46.290 45.100 -0.016 0.000 0.771 185 G HN 0.743 nan 8.290 nan 0.000 0.545 186 A N 0.213 123.058 122.820 0.041 0.000 1.929 186 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 186 A C 2.519 180.122 177.584 0.032 0.000 1.176 186 A CA 2.261 54.324 52.037 0.044 0.000 0.628 186 A CB -0.792 18.248 19.000 0.067 0.000 0.816 186 A HN 0.280 nan 8.150 nan 0.000 0.444 187 T N 0.413 115.013 114.554 0.076 0.000 2.684 187 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 187 T C 2.013 176.722 174.700 0.015 0.000 1.036 187 T CA 2.215 64.356 62.100 0.067 0.000 1.148 187 T CB -0.925 68.041 68.868 0.164 0.000 0.863 187 T HN 0.666 nan 8.240 nan 0.000 0.436 188 V N 0.477 120.393 119.914 0.003 0.000 2.490 188 V HA -0.072 4.047 4.120 -0.002 0.000 0.250 188 V C 2.267 178.340 176.094 -0.036 0.000 1.061 188 V CA 1.477 63.763 62.300 -0.023 0.000 1.064 188 V CB -1.185 30.619 31.823 -0.033 0.000 0.670 188 V HN 0.436 nan 8.190 nan 0.000 0.461 189 L N -0.049 121.155 121.223 -0.030 0.000 2.109 189 L HA -0.034 4.305 4.340 -0.002 0.000 0.207 189 L C 2.984 179.823 176.870 -0.052 0.000 1.086 189 L CA 2.025 56.840 54.840 -0.041 0.000 0.760 189 L CB -0.594 41.449 42.059 -0.027 0.000 0.910 189 L HN 0.333 nan 8.230 nan 0.000 0.437 190 R N 0.150 120.618 120.500 -0.053 0.000 2.096 190 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 190 R C 2.126 178.385 176.300 -0.069 0.000 1.127 190 R CA 1.381 57.436 56.100 -0.075 0.000 0.968 190 R CB -0.161 30.086 30.300 -0.089 0.000 0.861 190 R HN 0.112 nan 8.270 nan 0.000 0.440 191 V N 1.100 120.981 119.914 -0.055 0.000 2.307 191 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 191 V C 2.508 178.555 176.094 -0.078 0.000 1.045 191 V CA 1.823 64.089 62.300 -0.056 0.000 1.024 191 V CB -0.668 31.131 31.823 -0.039 0.000 0.651 191 V HN 0.569 nan 8.190 nan 0.000 0.449 192 A N -0.101 122.669 122.820 -0.083 0.000 1.940 192 A HA -0.286 4.033 4.320 -0.002 0.000 0.219 192 A C 2.320 179.833 177.584 -0.119 0.000 1.176 192 A CA 2.256 54.226 52.037 -0.111 0.000 0.631 192 A CB -0.515 18.425 19.000 -0.100 0.000 0.814 192 A HN 0.553 nan 8.150 nan 0.000 0.446 193 K N -0.443 119.902 120.400 -0.093 0.000 2.009 193 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 193 K C 1.381 177.929 176.600 -0.086 0.000 1.049 193 K CA 1.943 58.179 56.287 -0.084 0.000 0.929 193 K CB -0.267 32.191 32.500 -0.071 0.000 0.714 193 K HN 0.379 nan 8.250 nan 0.000 0.440 194 D N 0.498 120.849 120.400 -0.082 0.000 2.117 194 D HA -0.123 4.517 4.640 -0.002 0.000 0.198 194 D C 1.980 178.219 176.300 -0.100 0.000 0.982 194 D CA 0.819 54.776 54.000 -0.071 0.000 0.828 194 D CB -0.097 40.670 40.800 -0.055 0.000 0.967 194 D HN 0.123 nan 8.370 nan 0.000 0.464 195 L N 0.967 122.097 121.223 -0.155 0.000 2.046 195 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 195 L C 2.404 179.095 176.870 -0.298 0.000 1.077 195 L CA 1.250 55.922 54.840 -0.280 0.000 0.747 195 L CB -1.017 40.775 42.059 -0.444 0.000 0.896 195 L HN -0.059 nan 8.230 nan 0.000 0.432 196 A N -0.815 121.872 122.820 -0.223 0.000 1.873 196 A HA -0.171 4.148 4.320 -0.002 0.000 0.215 196 A C 2.211 179.742 177.584 -0.089 0.000 1.186 196 A CA 1.434 53.378 52.037 -0.156 0.000 0.616 196 A CB -0.437 18.486 19.000 -0.127 0.000 0.823 196 A HN 0.488 nan 8.150 nan 0.000 0.442 197 E N -0.671 119.485 120.200 -0.074 0.000 2.208 197 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 197 E C 1.353 177.938 176.600 -0.025 0.000 0.988 197 E CA 1.011 57.386 56.400 -0.040 0.000 0.828 197 E CB -0.139 29.541 29.700 -0.034 0.000 0.763 197 E HN 0.602 nan 8.360 nan 0.000 0.478 198 N N 0.543 119.223 118.700 -0.034 0.000 2.336 198 N HA -0.010 4.729 4.740 -0.002 0.000 0.189 198 N C -0.796 174.717 175.510 0.004 0.000 1.113 198 N CA 0.166 53.209 53.050 -0.012 0.000 0.858 198 N CB 0.459 38.939 38.487 -0.012 0.000 0.970 198 N HN -0.033 nan 8.380 nan 0.000 0.471 199 N N 0.647 119.347 118.700 -0.001 0.000 2.540 199 N HA 0.228 4.967 4.740 -0.002 0.000 0.275 199 N C -1.286 174.247 175.510 0.038 0.000 1.053 199 N CA -0.372 52.699 53.050 0.035 0.000 0.876 199 N CB 1.758 40.293 38.487 0.081 0.000 1.284 199 N HN 0.065 nan 8.380 nan 0.000 0.518 200 A N 0.680 123.524 122.820 0.039 0.000 2.566 200 A HA 0.402 4.721 4.320 -0.002 0.000 0.245 200 A C 1.445 179.060 177.584 0.051 0.000 1.056 200 A CA 1.222 53.283 52.037 0.039 0.000 0.757 200 A CB -0.416 18.606 19.000 0.037 0.000 0.979 200 A HN 0.997 nan 8.150 nan 0.000 0.508 201 G N 1.067 109.898 108.800 0.052 0.000 2.205 201 G HA2 0.103 4.062 3.960 -0.002 0.000 0.261 201 G HA3 0.103 4.062 3.960 -0.002 0.000 0.261 201 G C 0.683 175.637 174.900 0.089 0.000 0.980 201 G CA 0.582 45.723 45.100 0.069 0.000 0.632 201 G HN 2.303 nan 8.290 nan 0.000 0.533 202 A N 0.327 123.197 122.820 0.083 0.000 2.511 202 A HA 0.616 4.935 4.320 -0.002 0.000 0.242 202 A C 0.663 178.285 177.584 0.063 0.000 1.069 202 A CA 0.466 52.569 52.037 0.110 0.000 0.763 202 A CB 0.270 19.309 19.000 0.065 0.000 1.001 202 A HN 0.382 nan 8.150 nan 0.000 0.498 203 R N 2.058 122.610 120.500 0.088 0.000 2.473 203 R HA 0.415 4.755 4.340 -0.002 0.000 0.303 203 R C -1.500 174.768 176.300 -0.054 0.000 1.002 203 R CA -0.491 55.595 56.100 -0.023 0.000 0.884 203 R CB 1.422 31.751 30.300 0.048 0.000 1.173 203 R HN 0.468 nan 8.270 nan 0.000 0.464 204 V N 4.332 124.165 119.914 -0.135 0.000 2.427 204 V HA 0.333 4.452 4.120 -0.002 0.000 0.286 204 V C 0.013 176.007 176.094 -0.168 0.000 1.034 204 V CA -0.946 61.288 62.300 -0.109 0.000 0.893 204 V CB 1.733 33.473 31.823 -0.139 0.000 0.982 204 V HN 0.462 nan 8.190 nan 0.000 0.452 205 L N 5.473 126.628 121.223 -0.114 0.000 2.259 205 L HA 0.758 5.097 4.340 -0.002 0.000 0.288 205 L C 0.364 177.181 176.870 -0.087 0.000 1.051 205 L CA -0.129 54.636 54.840 -0.125 0.000 0.824 205 L CB 0.496 42.504 42.059 -0.085 0.000 1.206 205 L HN 0.744 nan 8.230 nan 0.000 0.429 206 A N 6.871 129.632 122.820 -0.098 0.000 2.260 206 A HA 0.774 5.093 4.320 -0.002 0.000 0.308 206 A C -0.515 177.030 177.584 -0.065 0.000 1.254 206 A CA -0.403 51.590 52.037 -0.074 0.000 0.874 206 A CB 0.141 19.096 19.000 -0.075 0.000 1.153 206 A HN 0.720 nan 8.150 nan 0.000 0.527 207 I N 0.898 121.436 120.570 -0.055 0.000 2.689 207 I HA 0.445 4.614 4.170 -0.002 0.000 0.299 207 I C -0.825 175.269 176.117 -0.039 0.000 1.059 207 I CA -0.529 60.744 61.300 -0.045 0.000 1.055 207 I CB 2.416 40.391 38.000 -0.042 0.000 1.243 207 I HN 0.537 nan 8.210 nan 0.000 0.425 208 C N 3.037 122.326 119.300 -0.019 0.000 2.446 208 C HA 0.623 5.082 4.460 -0.002 0.000 0.329 208 C C -0.173 174.826 174.990 0.015 0.000 1.166 208 C CA -0.506 58.504 59.018 -0.013 0.000 1.341 208 C CB 1.197 28.933 27.740 -0.006 0.000 1.970 208 C HN 0.755 nan 8.230 nan 0.000 0.452 209 S N 3.202 118.908 115.700 0.011 0.000 2.594 209 S HA 0.672 5.141 4.470 -0.002 0.000 0.296 209 S C -1.300 173.326 174.600 0.043 0.000 1.124 209 S CA -0.312 57.913 58.200 0.043 0.000 1.011 209 S CB 0.655 63.883 63.200 0.047 0.000 1.016 209 S HN 0.744 nan 8.310 nan 0.000 0.485 210 E N 2.564 122.797 120.200 0.055 0.000 2.272 210 E HA 0.535 4.884 4.350 -0.002 0.000 0.269 210 E C -0.796 175.864 176.600 0.099 0.000 0.877 210 E CA -0.754 55.675 56.400 0.049 0.000 0.755 210 E CB 2.012 31.714 29.700 0.005 0.000 1.192 210 E HN 0.582 nan 8.360 nan 0.000 0.422 211 V N -1.231 118.753 119.914 0.117 0.000 2.962 211 V HA 0.579 4.698 4.120 -0.002 0.000 0.313 211 V C 0.705 176.887 176.094 0.147 0.000 1.099 211 V CA -0.750 61.664 62.300 0.192 0.000 0.971 211 V CB 1.571 33.534 31.823 0.235 0.000 1.028 211 V HN 0.748 nan 8.190 nan 0.000 0.430 212 T N -1.046 113.634 114.554 0.210 0.000 3.144 212 T HA 0.288 4.637 4.350 -0.002 0.000 0.249 212 T C 1.577 176.367 174.700 0.150 0.000 1.089 212 T CA 0.741 62.948 62.100 0.180 0.000 0.989 212 T CB 0.300 69.341 68.868 0.288 0.000 0.992 212 T HN 1.368 nan 8.240 nan 0.000 0.540 213 A N 1.472 124.357 122.820 0.109 0.000 1.978 213 A HA 0.015 4.334 4.320 -0.002 0.000 0.220 213 A C 2.341 179.967 177.584 0.071 0.000 1.170 213 A CA 1.638 53.716 52.037 0.068 0.000 0.636 213 A CB -0.911 18.107 19.000 0.030 0.000 0.810 213 A HN 0.484 nan 8.150 nan 0.000 0.448 214 V N -0.047 119.894 119.914 0.046 0.000 2.951 214 V HA -0.104 4.015 4.120 -0.002 0.000 0.255 214 V C 2.514 178.621 176.094 0.021 0.000 1.088 214 V CA 2.000 64.308 62.300 0.013 0.000 1.109 214 V CB -0.874 30.931 31.823 -0.030 0.000 0.724 214 V HN 0.822 nan 8.190 nan 0.000 0.471 215 T N -3.421 111.169 114.554 0.059 0.000 3.014 215 T HA 0.178 4.527 4.350 -0.002 0.000 0.250 215 T C 0.497 175.296 174.700 0.166 0.000 1.060 215 T CA -0.277 61.871 62.100 0.080 0.000 1.040 215 T CB -0.290 68.605 68.868 0.046 0.000 0.971 215 T HN 0.178 nan 8.240 nan 0.000 0.497 216 F N 4.620 124.610 119.950 0.066 0.000 2.578 216 F HA 0.405 4.931 4.527 -0.002 0.000 0.376 216 F C 0.603 176.462 175.800 0.098 0.000 1.085 216 F CA -0.492 57.567 58.000 0.099 0.000 1.260 216 F CB 0.396 39.429 39.000 0.056 0.000 1.095 216 F HN 0.382 nan 8.300 nan 0.000 0.573 217 R N 4.502 124.785 120.500 -0.362 0.000 2.728 217 R HA 0.701 5.040 4.340 -0.002 0.000 0.274 217 R C -1.778 174.354 176.300 -0.280 0.000 1.032 217 R CA -0.898 55.102 56.100 -0.166 0.000 0.866 217 R CB 0.420 30.721 30.300 0.001 0.000 1.263 217 R HN 0.756 nan 8.270 nan 0.000 0.475 218 A N 2.232 124.928 122.820 -0.208 0.000 2.483 218 A HA 0.372 4.691 4.320 -0.002 0.000 0.238 218 A C -1.944 175.496 177.584 -0.241 0.000 1.070 218 A CA -0.936 50.876 52.037 -0.375 0.000 0.770 218 A CB -0.364 18.484 19.000 -0.254 0.000 1.008 218 A HN 0.608 nan 8.150 nan 0.000 0.497 219 P HA 0.248 nan 4.420 nan 0.000 0.274 219 P C -0.477 176.641 177.300 -0.304 0.000 1.231 219 P CA -0.070 62.848 63.100 -0.303 0.000 0.790 219 P CB 1.365 32.771 31.700 -0.489 0.000 0.951 220 S N 0.402 115.961 115.700 -0.235 0.000 2.548 220 S HA 0.251 4.720 4.470 -0.002 0.000 0.276 220 S C 0.611 175.129 174.600 -0.137 0.000 1.129 220 S CA -0.514 57.471 58.200 -0.358 0.000 0.931 220 S CB 1.032 63.700 63.200 -0.887 0.000 1.068 220 S HN 0.239 nan 8.310 nan 0.000 0.480 221 E N 1.502 121.638 120.200 -0.106 0.000 2.338 221 E HA -0.049 4.300 4.350 -0.002 0.000 0.197 221 E C 1.703 178.304 176.600 0.003 0.000 1.007 221 E CA 1.501 57.888 56.400 -0.022 0.000 0.849 221 E CB -0.068 29.623 29.700 -0.016 0.000 0.774 221 E HN 0.769 nan 8.360 nan 0.000 0.506 222 T N -2.713 111.828 114.554 -0.022 0.000 3.107 222 T HA 0.016 4.365 4.350 -0.002 0.000 0.249 222 T C 0.394 175.196 174.700 0.170 0.000 1.096 222 T CA 0.079 62.206 62.100 0.045 0.000 1.012 222 T CB 0.014 68.892 68.868 0.017 0.000 0.977 222 T HN 0.035 nan 8.240 nan 0.000 0.527 223 H N 0.825 119.912 119.070 0.028 0.000 2.439 223 H HA 0.454 5.009 4.556 -0.002 0.000 0.228 223 H C 0.752 176.139 175.328 0.098 0.000 1.423 223 H CA -1.741 54.375 56.048 0.114 0.000 1.386 223 H CB -0.417 29.465 29.762 0.200 0.000 1.641 223 H HN 0.055 nan 8.280 nan 0.000 0.508 224 I N 0.536 121.152 120.570 0.076 0.000 2.252 224 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 224 I C 1.923 178.013 176.117 -0.046 0.000 1.102 224 I CA 0.999 62.314 61.300 0.026 0.000 1.385 224 I CB -0.650 37.383 38.000 0.054 0.000 1.064 224 I HN 0.573 nan 8.210 nan 0.000 0.414 225 D N 0.786 121.147 120.400 -0.066 0.000 2.218 225 D HA -0.140 4.499 4.640 -0.002 0.000 0.204 225 D C 2.096 178.263 176.300 -0.222 0.000 0.976 225 D CA 1.363 55.311 54.000 -0.086 0.000 0.853 225 D CB -0.776 40.028 40.800 0.007 0.000 0.939 225 D HN 0.353 nan 8.370 nan 0.000 0.481 226 G N 0.773 109.220 108.800 -0.588 0.000 2.403 226 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.216 226 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.216 226 G C 1.604 176.406 174.900 -0.164 0.000 1.154 226 G CA 0.497 45.231 45.100 -0.609 0.000 0.784 226 G HN 0.262 nan 8.290 nan 0.000 0.538 227 L N 0.887 122.057 121.223 -0.088 0.000 2.046 227 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 227 L C 2.894 179.853 176.870 0.149 0.000 1.077 227 L CA 1.268 56.154 54.840 0.076 0.000 0.747 227 L CB -0.384 41.763 42.059 0.147 0.000 0.896 227 L HN 0.074 nan 8.230 nan 0.000 0.432 228 V N -0.114 119.824 119.914 0.039 0.000 2.343 228 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 228 V C 2.593 178.616 176.094 -0.117 0.000 1.051 228 V CA 1.799 64.088 62.300 -0.019 0.000 1.036 228 V CB -1.558 30.225 31.823 -0.067 0.000 0.654 228 V HN 0.631 nan 8.190 nan 0.000 0.451 229 G N -0.724 107.981 108.800 -0.158 0.000 2.442 229 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.219 229 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.219 229 G C 1.773 176.578 174.900 -0.158 0.000 1.141 229 G CA 1.150 46.055 45.100 -0.326 0.000 0.763 229 G HN 0.524 nan 8.290 nan 0.000 0.554 230 S N 0.586 116.290 115.700 0.008 0.000 2.474 230 S HA 0.125 4.594 4.470 -0.002 0.000 0.235 230 S C 2.434 177.066 174.600 0.053 0.000 0.997 230 S CA 0.886 59.073 58.200 -0.022 0.000 0.949 230 S CB -0.041 62.994 63.200 -0.274 0.000 0.766 230 S HN 0.583 nan 8.310 nan 0.000 0.517 231 A N 0.259 123.126 122.820 0.078 0.000 2.147 231 A HA 0.366 4.685 4.320 -0.002 0.000 0.211 231 A C 1.780 179.264 177.584 -0.167 0.000 1.160 231 A CA 0.293 52.291 52.037 -0.064 0.000 0.781 231 A CB -0.073 18.819 19.000 -0.180 0.000 0.842 231 A HN 0.441 nan 8.150 nan 0.000 0.475 232 L N -2.018 119.066 121.223 -0.231 0.000 2.362 232 L HA 0.272 4.611 4.340 -0.002 0.000 0.204 232 L C -0.069 176.692 176.870 -0.181 0.000 1.060 232 L CA -0.243 54.425 54.840 -0.288 0.000 0.827 232 L CB -0.356 41.430 42.059 -0.456 0.000 1.027 232 L HN 0.180 nan 8.230 nan 0.000 0.474 233 F N 1.538 121.487 119.950 -0.001 0.000 2.578 233 F HA 0.365 4.891 4.527 -0.002 0.000 0.381 233 F C 1.026 176.922 175.800 0.161 0.000 1.069 233 F CA -0.279 57.753 58.000 0.053 0.000 1.231 233 F CB -0.129 38.922 39.000 0.085 0.000 1.086 233 F HN -0.133 nan 8.300 nan 0.000 0.564 234 G N 2.092 111.049 108.800 0.262 0.000 2.818 234 G HA2 0.534 4.493 3.960 -0.002 0.000 0.286 234 G HA3 0.534 4.493 3.960 -0.002 0.000 0.286 234 G C -1.622 173.306 174.900 0.046 0.000 1.364 234 G CA -0.832 44.279 45.100 0.018 0.000 0.938 234 G HN 0.348 nan 8.290 nan 0.000 0.490 235 D N -0.969 119.392 120.400 -0.065 0.000 2.217 235 D HA 0.711 5.350 4.640 -0.002 0.000 0.248 235 D C 0.395 176.644 176.300 -0.084 0.000 1.008 235 D CA 0.404 54.410 54.000 0.011 0.000 0.914 235 D CB 1.758 42.601 40.800 0.070 0.000 1.182 235 D HN 0.830 nan 8.370 nan 0.000 0.451 236 G N -1.027 107.749 108.800 -0.040 0.000 2.377 236 G HA2 0.607 4.566 3.960 -0.002 0.000 0.297 236 G HA3 0.607 4.566 3.960 -0.002 0.000 0.297 236 G C -1.936 173.023 174.900 0.098 0.000 1.547 236 G CA -0.327 44.755 45.100 -0.030 0.000 0.833 236 G HN 0.571 nan 8.290 nan 0.000 0.583 237 A N -0.682 122.267 122.820 0.215 0.000 2.515 237 A HA 1.102 5.421 4.320 -0.002 0.000 0.298 237 A C -0.184 177.478 177.584 0.129 0.000 1.059 237 A CA 0.148 52.279 52.037 0.158 0.000 0.698 237 A CB 1.721 20.769 19.000 0.081 0.000 1.289 237 A HN 2.539 nan 8.150 nan 0.000 0.404 238 A N 0.295 123.152 122.820 0.062 0.000 2.475 238 A HA 0.969 5.288 4.320 -0.002 0.000 0.301 238 A C -0.418 177.126 177.584 -0.066 0.000 1.059 238 A CA 0.007 51.993 52.037 -0.085 0.000 0.710 238 A CB 1.545 20.514 19.000 -0.052 0.000 1.288 238 A HN 2.537 nan 8.150 nan 0.000 0.408 239 A N 0.740 123.497 122.820 -0.104 0.000 2.449 239 A HA 0.767 5.086 4.320 -0.002 0.000 0.302 239 A C -1.256 176.267 177.584 -0.103 0.000 1.048 239 A CA -0.500 51.485 52.037 -0.087 0.000 0.708 239 A CB 1.569 20.523 19.000 -0.077 0.000 1.274 239 A HN 1.466 nan 8.150 nan 0.000 0.410 240 V N 3.241 123.092 119.914 -0.105 0.000 2.709 240 V HA 0.414 4.533 4.120 -0.002 0.000 0.308 240 V C -0.728 175.258 176.094 -0.179 0.000 1.062 240 V CA -0.589 61.638 62.300 -0.122 0.000 0.901 240 V CB 1.804 33.575 31.823 -0.087 0.000 1.003 240 V HN 0.750 nan 8.190 nan 0.000 0.425 241 I N 4.751 125.168 120.570 -0.255 0.000 2.315 241 I HA 0.431 4.600 4.170 -0.002 0.000 0.291 241 I C -0.150 175.763 176.117 -0.340 0.000 1.006 241 I CA -0.224 60.822 61.300 -0.422 0.000 1.265 241 I CB 1.494 39.031 38.000 -0.773 0.000 1.387 241 I HN 0.268 nan 8.210 nan 0.000 0.475 242 V N 5.483 125.225 119.914 -0.287 0.000 2.495 242 V HA 0.917 5.037 4.120 -0.002 0.000 0.298 242 V C 0.336 176.321 176.094 -0.181 0.000 1.031 242 V CA -0.441 61.742 62.300 -0.196 0.000 0.871 242 V CB 1.832 33.570 31.823 -0.142 0.000 0.988 242 V HN 0.967 nan 8.190 nan 0.000 0.432 243 G N 2.235 110.958 108.800 -0.128 0.000 2.703 243 G HA2 0.573 4.532 3.960 -0.002 0.000 0.294 243 G HA3 0.573 4.532 3.960 -0.002 0.000 0.294 243 G C -1.126 173.748 174.900 -0.042 0.000 1.451 243 G CA -0.431 44.623 45.100 -0.077 0.000 0.869 243 G HN 0.572 nan 8.290 nan 0.000 0.516 244 S N 0.153 115.838 115.700 -0.025 0.000 2.687 244 S HA 0.545 5.014 4.470 -0.002 0.000 0.283 244 S C -0.468 174.139 174.600 0.012 0.000 1.170 244 S CA -0.391 57.801 58.200 -0.013 0.000 1.008 244 S CB 0.976 64.167 63.200 -0.015 0.000 1.026 244 S HN 0.706 nan 8.310 nan 0.000 0.541 245 D N 1.109 121.518 120.400 0.015 0.000 2.904 245 D HA -0.098 4.541 4.640 -0.002 0.000 0.231 245 D C -2.572 173.750 176.300 0.037 0.000 1.185 245 D CA 0.192 54.207 54.000 0.026 0.000 0.783 245 D CB -1.423 39.394 40.800 0.027 0.000 0.961 245 D HN 0.215 nan 8.370 nan 0.000 0.409 246 P HA 0.076 nan 4.420 nan 0.000 0.266 246 P C 0.137 177.466 177.300 0.048 0.000 1.195 246 P CA 0.040 63.173 63.100 0.054 0.000 0.768 246 P CB 0.589 32.314 31.700 0.041 0.000 0.838 247 R N 4.724 125.258 120.500 0.057 0.000 2.267 247 R HA 0.262 4.601 4.340 -0.002 0.000 0.319 247 R C -1.888 174.426 176.300 0.024 0.000 1.067 247 R CA -1.606 54.515 56.100 0.035 0.000 0.936 247 R CB -0.310 30.008 30.300 0.030 0.000 1.006 247 R HN 0.430 nan 8.270 nan 0.000 0.452 248 P HA -0.071 nan 4.420 nan 0.000 0.265 248 P C 0.548 177.850 177.300 0.002 0.000 1.193 248 P CA 0.814 63.921 63.100 0.010 0.000 0.765 248 P CB 1.093 32.798 31.700 0.008 0.000 0.823 249 G N 3.648 112.449 108.800 0.001 0.000 2.363 249 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.238 249 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.238 249 G C 0.697 175.587 174.900 -0.017 0.000 1.062 249 G CA 0.421 45.517 45.100 -0.007 0.000 0.629 249 G HN 0.640 nan 8.290 nan 0.000 0.514 250 I N -2.160 118.397 120.570 -0.021 0.000 4.139 250 I HA 0.606 4.775 4.170 -0.002 0.000 0.335 250 I C 0.277 176.374 176.117 -0.032 0.000 1.327 250 I CA 0.034 61.305 61.300 -0.048 0.000 1.112 250 I CB 0.502 38.454 38.000 -0.079 0.000 1.058 250 I HN 0.168 nan 8.210 nan 0.000 0.396 251 E N 1.922 122.134 120.200 0.020 0.000 2.340 251 E HA 0.549 4.899 4.350 -0.002 0.000 0.273 251 E C -1.131 175.503 176.600 0.057 0.000 0.891 251 E CA -0.948 55.501 56.400 0.082 0.000 0.757 251 E CB 2.587 32.377 29.700 0.150 0.000 1.231 251 E HN 0.020 nan 8.360 nan 0.000 0.439 252 R N 2.866 123.399 120.500 0.054 0.000 2.502 252 R HA 0.374 4.713 4.340 -0.002 0.000 0.298 252 R C -2.949 173.331 176.300 -0.033 0.000 1.018 252 R CA -2.141 53.969 56.100 0.016 0.000 0.899 252 R CB 1.356 31.666 30.300 0.017 0.000 1.181 252 R HN 0.319 nan 8.270 nan 0.000 0.444 253 P HA 0.225 nan 4.420 nan 0.000 0.271 253 P C 0.440 177.616 177.300 -0.207 0.000 1.216 253 P CA -0.114 62.934 63.100 -0.085 0.000 0.771 253 P CB 0.897 32.576 31.700 -0.034 0.000 0.864 254 I N 0.886 121.235 120.570 -0.367 0.000 3.194 254 I HA 0.093 4.262 4.170 -0.002 0.000 0.271 254 I C 0.014 175.672 176.117 -0.764 0.000 1.150 254 I CA 0.638 61.431 61.300 -0.846 0.000 1.440 254 I CB 0.112 37.492 38.000 -1.033 0.000 1.276 254 I HN 0.246 nan 8.210 nan 0.000 0.457 255 Y N 0.653 120.887 120.300 -0.111 0.000 2.524 255 Y HA 0.460 5.009 4.550 -0.001 0.000 0.347 255 Y C -0.581 175.309 175.900 -0.017 0.000 1.005 255 Y CA -1.271 56.822 58.100 -0.012 0.000 1.025 255 Y CB 1.321 39.804 38.460 0.040 0.000 1.275 255 Y HN -0.087 nan 8.280 nan 0.000 0.460 256 E N 2.757 123.062 120.200 0.176 0.000 2.183 256 E HA 0.556 4.905 4.350 -0.002 0.000 0.271 256 E C -1.166 175.454 176.600 0.033 0.000 0.919 256 E CA -0.853 55.572 56.400 0.041 0.000 0.781 256 E CB 1.972 31.695 29.700 0.040 0.000 1.140 256 E HN 0.506 nan 8.360 nan 0.000 0.402 257 M N 2.827 122.374 119.600 -0.089 0.000 2.157 257 M HA 0.251 4.730 4.480 -0.002 0.000 0.354 257 M C 0.302 176.504 176.300 -0.163 0.000 1.170 257 M CA -0.259 55.024 55.300 -0.028 0.000 1.060 257 M CB 0.946 33.532 32.600 -0.025 0.000 1.615 257 M HN 0.557 nan 8.290 nan 0.000 0.460 258 H N 1.168 120.382 119.070 0.240 0.000 3.046 258 H HA 0.174 4.729 4.556 -0.002 0.000 0.262 258 H C -1.144 174.376 175.328 0.321 0.000 1.044 258 H CA 0.348 56.562 56.048 0.276 0.000 1.209 258 H CB 0.942 30.943 29.762 0.398 0.000 1.507 258 H HN 0.772 nan 8.280 nan 0.000 0.507 259 W N 0.808 122.205 121.300 0.161 0.000 3.571 259 W HA 0.547 5.206 4.660 -0.002 0.000 0.294 259 W C -1.982 174.591 176.519 0.089 0.000 1.257 259 W CA -0.742 56.664 57.345 0.103 0.000 1.206 259 W CB 0.956 30.468 29.460 0.087 0.000 1.325 259 W HN -0.066 nan 8.180 nan 0.000 0.546 260 A N 3.638 125.934 122.820 -0.873 0.000 2.414 260 A HA 0.868 5.187 4.320 -0.002 0.000 0.286 260 A C -0.709 176.173 177.584 -1.171 0.000 1.073 260 A CA -0.035 51.487 52.037 -0.857 0.000 0.727 260 A CB 0.903 19.688 19.000 -0.359 0.000 1.215 260 A HN 1.416 nan 8.150 nan 0.000 0.430 261 G N 0.939 108.970 108.800 -1.281 0.000 2.725 261 G HA2 0.809 4.768 3.960 -0.002 0.000 0.288 261 G HA3 0.809 4.768 3.960 -0.002 0.000 0.288 261 G C -1.064 173.777 174.900 -0.098 0.000 1.399 261 G CA -0.172 44.559 45.100 -0.616 0.000 0.859 261 G HN 1.148 nan 8.290 nan 0.000 0.479 262 E N -1.819 118.455 120.200 0.123 0.000 2.416 262 E HA 0.653 5.002 4.350 -0.002 0.000 0.280 262 E C -0.985 175.561 176.600 -0.090 0.000 1.055 262 E CA -1.074 55.334 56.400 0.014 0.000 0.825 262 E CB 2.050 31.661 29.700 -0.148 0.000 1.312 262 E HN 1.002 nan 8.360 nan 0.000 0.452 263 M N -0.346 119.043 119.600 -0.352 0.000 2.562 263 M HA 0.531 5.010 4.480 -0.002 0.000 0.281 263 M C -1.974 174.152 176.300 -0.291 0.000 1.195 263 M CA -1.055 54.062 55.300 -0.306 0.000 0.888 263 M CB 2.159 34.526 32.600 -0.387 0.000 1.731 263 M HN 0.260 nan 8.290 nan 0.000 0.493 264 V N 3.578 123.385 119.914 -0.178 0.000 2.406 264 V HA 0.391 4.510 4.120 -0.002 0.000 0.272 264 V C 0.206 176.231 176.094 -0.116 0.000 1.043 264 V CA -0.608 61.614 62.300 -0.131 0.000 0.915 264 V CB 1.198 32.975 31.823 -0.077 0.000 0.988 264 V HN 0.738 nan 8.190 nan 0.000 0.466 265 L N 7.195 128.352 121.223 -0.111 0.000 2.461 265 L HA 0.267 4.606 4.340 -0.002 0.000 0.272 265 L C -2.095 174.747 176.870 -0.048 0.000 1.197 265 L CA -1.498 53.288 54.840 -0.089 0.000 0.836 265 L CB 0.209 42.217 42.059 -0.086 0.000 1.105 265 L HN 0.403 nan 8.230 nan 0.000 0.477 266 P HA 0.001 nan 4.420 nan 0.000 0.269 266 P C -0.379 176.914 177.300 -0.012 0.000 1.209 266 P CA -0.112 62.977 63.100 -0.017 0.000 0.776 266 P CB 0.293 31.987 31.700 -0.010 0.000 0.876 267 E N -0.091 120.106 120.200 -0.004 0.000 2.328 267 E HA -0.231 4.118 4.350 -0.002 0.000 0.233 267 E C 0.059 176.661 176.600 0.002 0.000 1.219 267 E CA 0.862 57.263 56.400 0.001 0.000 0.717 267 E CB -1.970 27.730 29.700 0.000 0.000 1.210 267 E HN 0.566 nan 8.360 nan 0.000 0.381 268 S N -1.582 114.120 115.700 0.003 0.000 2.578 268 S HA 0.128 4.597 4.470 -0.002 0.000 0.231 268 S C 0.050 174.667 174.600 0.028 0.000 0.994 268 S CA -0.498 57.708 58.200 0.011 0.000 0.956 268 S CB 0.467 63.668 63.200 0.001 0.000 0.870 268 S HN 0.119 nan 8.310 nan 0.000 0.494 269 D N 2.332 122.748 120.400 0.027 0.000 2.493 269 D HA 0.438 5.077 4.640 -0.002 0.000 0.240 269 D C 1.355 177.685 176.300 0.050 0.000 1.142 269 D CA 1.888 55.911 54.000 0.039 0.000 0.872 269 D CB 0.192 41.011 40.800 0.032 0.000 1.173 269 D HN 0.401 nan 8.370 nan 0.000 0.467 270 G N 1.939 110.779 108.800 0.068 0.000 2.184 270 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.264 270 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.264 270 G C 1.300 176.253 174.900 0.088 0.000 0.975 270 G CA 0.699 45.847 45.100 0.080 0.000 0.642 270 G HN 0.711 nan 8.290 nan 0.000 0.536 271 A N -0.620 122.248 122.820 0.081 0.000 1.917 271 A HA 0.367 4.686 4.320 -0.002 0.000 0.219 271 A C 1.183 178.835 177.584 0.114 0.000 1.182 271 A CA 1.696 53.783 52.037 0.082 0.000 0.633 271 A CB -0.065 18.976 19.000 0.068 0.000 0.819 271 A HN 1.085 nan 8.150 nan 0.000 0.448 272 I N -0.215 120.438 120.570 0.139 0.000 2.534 272 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 272 I C -2.028 174.207 176.117 0.197 0.000 1.094 272 I CA -0.646 60.763 61.300 0.182 0.000 1.055 272 I CB 2.172 40.287 38.000 0.192 0.000 1.225 272 I HN -0.041 nan 8.210 nan 0.000 0.435 273 D N 4.440 124.955 120.400 0.193 0.000 2.375 273 D HA 0.617 5.256 4.640 -0.002 0.000 0.247 273 D C -0.092 176.202 176.300 -0.010 0.000 1.061 273 D CA -0.106 53.949 54.000 0.091 0.000 0.834 273 D CB 2.453 43.261 40.800 0.012 0.000 1.247 273 D HN 0.645 nan 8.370 nan 0.000 0.489 274 G N 1.080 109.839 108.800 -0.069 0.000 2.574 274 G HA2 0.418 4.377 3.960 -0.002 0.000 0.306 274 G HA3 0.418 4.377 3.960 -0.002 0.000 0.306 274 G C -1.037 173.754 174.900 -0.181 0.000 1.334 274 G CA -0.511 44.360 45.100 -0.382 0.000 0.954 274 G HN 0.501 nan 8.290 nan 0.000 0.500 275 H N 1.797 120.718 119.070 -0.249 0.000 2.511 275 H HA 0.306 4.861 4.556 -0.002 0.000 0.328 275 H C -0.752 174.459 175.328 -0.196 0.000 1.044 275 H CA -0.928 55.029 56.048 -0.152 0.000 1.212 275 H CB 2.783 32.509 29.762 -0.060 0.000 1.428 275 H HN 0.364 nan 8.280 nan 0.000 0.483 276 L N 4.608 125.809 121.223 -0.037 0.000 2.268 276 L HA 0.204 4.543 4.340 -0.002 0.000 0.289 276 L C 0.332 177.160 176.870 -0.070 0.000 1.064 276 L CA 0.045 54.832 54.840 -0.088 0.000 0.824 276 L CB 0.047 42.049 42.059 -0.096 0.000 1.202 276 L HN 0.777 nan 8.230 nan 0.000 0.433 277 T N -0.239 114.270 114.554 -0.073 0.000 2.804 277 T HA 0.417 4.766 4.350 -0.002 0.000 0.272 277 T C 0.802 175.459 174.700 -0.072 0.000 0.986 277 T CA -0.508 61.550 62.100 -0.069 0.000 0.999 277 T CB 0.747 69.577 68.868 -0.063 0.000 1.307 277 T HN 0.532 nan 8.240 nan 0.000 0.586 278 E N 0.002 120.161 120.200 -0.068 0.000 2.338 278 E HA 0.080 4.429 4.350 -0.002 0.000 0.197 278 E C 1.643 178.203 176.600 -0.066 0.000 1.007 278 E CA 0.855 57.217 56.400 -0.062 0.000 0.849 278 E CB -0.187 29.479 29.700 -0.057 0.000 0.774 278 E HN 0.688 nan 8.360 nan 0.000 0.506 279 A N 0.409 123.181 122.820 -0.081 0.000 2.423 279 A HA 0.516 4.835 4.320 -0.002 0.000 0.246 279 A C 0.825 178.360 177.584 -0.082 0.000 1.278 279 A CA 0.443 52.426 52.037 -0.089 0.000 0.903 279 A CB 0.028 18.947 19.000 -0.135 0.000 0.997 279 A HN 0.243 nan 8.150 nan 0.000 0.510 280 G N -0.882 107.872 108.800 -0.077 0.000 2.548 280 G HA2 0.089 4.048 3.960 -0.002 0.000 0.208 280 G HA3 0.089 4.048 3.960 -0.002 0.000 0.208 280 G C -0.640 174.194 174.900 -0.109 0.000 1.308 280 G CA -0.305 44.749 45.100 -0.076 0.000 0.924 280 G HN 1.091 nan 8.290 nan 0.000 0.540 281 L N 0.353 121.498 121.223 -0.131 0.000 2.281 281 L HA 0.676 5.015 4.340 -0.002 0.000 0.285 281 L C 0.256 176.967 176.870 -0.264 0.000 1.074 281 L CA -0.386 54.313 54.840 -0.235 0.000 0.817 281 L CB 1.166 43.053 42.059 -0.286 0.000 1.168 281 L HN 0.733 nan 8.230 nan 0.000 0.434 282 V N 6.122 125.840 119.914 -0.326 0.000 2.448 282 V HA 0.442 4.561 4.120 -0.002 0.000 0.295 282 V C -0.352 175.450 176.094 -0.488 0.000 1.025 282 V CA -0.515 61.609 62.300 -0.294 0.000 0.859 282 V CB 1.357 33.026 31.823 -0.257 0.000 0.988 282 V HN 0.490 nan 8.190 nan 0.000 0.431 283 F N 3.207 123.060 119.950 -0.163 0.000 2.425 283 F HA 0.631 5.157 4.527 -0.002 0.000 0.331 283 F C 0.469 176.113 175.800 -0.260 0.000 1.085 283 F CA -0.344 57.562 58.000 -0.157 0.000 1.028 283 F CB 1.310 40.333 39.000 0.037 0.000 1.177 283 F HN 0.435 nan 8.300 nan 0.000 0.487 284 H N 4.352 123.581 119.070 0.264 0.000 2.823 284 H HA 0.376 4.931 4.556 -0.002 0.000 0.332 284 H C -0.998 174.428 175.328 0.162 0.000 0.980 284 H CA -0.530 55.640 56.048 0.203 0.000 1.286 284 H CB 1.681 31.481 29.762 0.063 0.000 1.541 284 H HN 0.417 nan 8.280 nan 0.000 0.521 285 L N 4.958 126.333 121.223 0.254 0.000 2.277 285 L HA 0.268 4.607 4.340 -0.002 0.000 0.284 285 L C 1.123 178.074 176.870 0.136 0.000 1.028 285 L CA -0.260 54.678 54.840 0.162 0.000 0.835 285 L CB 1.246 43.368 42.059 0.104 0.000 1.215 285 L HN 0.480 nan 8.230 nan 0.000 0.425 286 L N 2.165 123.458 121.223 0.117 0.000 2.585 286 L HA 0.208 4.547 4.340 -0.002 0.000 0.226 286 L C 0.610 177.516 176.870 0.060 0.000 1.113 286 L CA 0.503 55.394 54.840 0.085 0.000 0.876 286 L CB -0.066 42.038 42.059 0.074 0.000 1.072 286 L HN 0.573 nan 8.230 nan 0.000 0.468 287 K N -0.367 120.067 120.400 0.057 0.000 2.444 287 K HA 0.225 4.544 4.320 -0.002 0.000 0.252 287 K C -1.016 175.600 176.600 0.026 0.000 0.993 287 K CA -0.940 55.369 56.287 0.036 0.000 0.847 287 K CB 2.001 34.519 32.500 0.030 0.000 1.340 287 K HN -0.303 nan 8.250 nan 0.000 0.446 288 D N 2.017 122.423 120.400 0.009 0.000 2.367 288 D HA 0.023 4.662 4.640 -0.002 0.000 0.255 288 D C 0.794 177.081 176.300 -0.021 0.000 1.300 288 D CA 0.117 54.113 54.000 -0.006 0.000 0.959 288 D CB 0.596 41.387 40.800 -0.014 0.000 1.064 288 D HN 0.243 nan 8.370 nan 0.000 0.509 289 V N 5.944 125.848 119.914 -0.016 0.000 2.255 289 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 289 V C -0.650 175.369 176.094 -0.124 0.000 1.051 289 V CA 1.572 63.848 62.300 -0.040 0.000 1.018 289 V CB -1.181 30.652 31.823 0.018 0.000 0.641 289 V HN 0.531 nan 8.190 nan 0.000 0.445 290 P HA -0.097 nan 4.420 nan 0.000 0.218 290 P C 1.678 178.899 177.300 -0.132 0.000 1.149 290 P CA 1.741 64.743 63.100 -0.164 0.000 0.817 290 P CB -0.298 31.336 31.700 -0.110 0.000 0.785 291 G N -0.200 108.547 108.800 -0.088 0.000 2.421 291 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 291 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 291 G C 1.496 176.351 174.900 -0.075 0.000 1.171 291 G CA 0.505 45.563 45.100 -0.070 0.000 0.775 291 G HN 0.212 nan 8.290 nan 0.000 0.543 292 L N 0.104 121.282 121.223 -0.075 0.000 2.046 292 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 292 L C 2.879 179.690 176.870 -0.099 0.000 1.077 292 L CA 0.779 55.577 54.840 -0.071 0.000 0.747 292 L CB -0.295 41.731 42.059 -0.057 0.000 0.896 292 L HN 0.216 nan 8.230 nan 0.000 0.432 293 I N -0.894 119.586 120.570 -0.151 0.000 2.202 293 I HA -0.263 3.907 4.170 -0.002 0.000 0.242 293 I C 2.460 178.492 176.117 -0.143 0.000 1.091 293 I CA 1.484 62.672 61.300 -0.186 0.000 1.368 293 I CB -0.549 37.244 38.000 -0.345 0.000 1.058 293 I HN 0.238 nan 8.210 nan 0.000 0.410 294 T N 0.509 114.981 114.554 -0.137 0.000 2.788 294 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 294 T C 1.916 176.562 174.700 -0.089 0.000 1.044 294 T CA 1.403 63.434 62.100 -0.116 0.000 1.139 294 T CB -0.203 68.603 68.868 -0.103 0.000 0.867 294 T HN 0.312 nan 8.240 nan 0.000 0.454 295 K N 0.745 121.103 120.400 -0.070 0.000 2.211 295 K HA -0.020 4.299 4.320 -0.002 0.000 0.203 295 K C 1.659 178.241 176.600 -0.030 0.000 1.050 295 K CA 0.989 57.249 56.287 -0.045 0.000 0.945 295 K CB 0.087 32.565 32.500 -0.037 0.000 0.732 295 K HN 0.243 nan 8.250 nan 0.000 0.451 296 N N 0.252 118.930 118.700 -0.037 0.000 2.273 296 N HA -0.039 4.700 4.740 -0.002 0.000 0.192 296 N C 1.548 177.075 175.510 0.029 0.000 1.132 296 N CA 0.165 53.210 53.050 -0.008 0.000 0.887 296 N CB 0.226 38.693 38.487 -0.034 0.000 1.048 296 N HN 0.085 nan 8.380 nan 0.000 0.490 297 I N 2.189 122.754 120.570 -0.007 0.000 2.208 297 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 297 I C 2.158 178.292 176.117 0.028 0.000 1.097 297 I CA 1.317 62.637 61.300 0.033 0.000 1.363 297 I CB -0.742 37.229 38.000 -0.048 0.000 1.051 297 I HN 0.070 nan 8.210 nan 0.000 0.413 298 G N -0.270 108.497 108.800 -0.055 0.000 2.480 298 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.216 298 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.216 298 G C 1.728 176.756 174.900 0.213 0.000 1.200 298 G CA 0.713 45.816 45.100 0.004 0.000 0.782 298 G HN 0.570 nan 8.290 nan 0.000 0.554 299 G N 0.001 108.900 108.800 0.165 0.000 2.448 299 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.219 299 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.219 299 G C 1.604 176.619 174.900 0.193 0.000 1.127 299 G CA 0.930 46.129 45.100 0.164 0.000 0.766 299 G HN 0.363 nan 8.290 nan 0.000 0.552 300 F N 0.959 120.937 119.950 0.047 0.000 2.206 300 F HA 0.183 4.709 4.527 -0.001 0.000 0.298 300 F C 2.117 177.937 175.800 0.033 0.000 1.090 300 F CA 0.874 58.901 58.000 0.044 0.000 1.323 300 F CB -0.030 38.990 39.000 0.033 0.000 1.028 300 F HN 0.053 nan 8.300 nan 0.000 0.492 301 L N -0.468 120.677 121.223 -0.129 0.000 2.554 301 L HA 0.042 4.381 4.340 -0.002 0.000 0.225 301 L C 2.156 179.023 176.870 -0.005 0.000 1.104 301 L CA 0.183 54.850 54.840 -0.288 0.000 0.866 301 L CB -0.513 41.361 42.059 -0.308 0.000 1.047 301 L HN -0.002 nan 8.230 nan 0.000 0.468 302 K N 1.314 121.807 120.400 0.155 0.000 2.032 302 K HA -0.255 4.064 4.320 -0.002 0.000 0.218 302 K C 1.609 178.148 176.600 -0.101 0.000 1.054 302 K CA 2.163 58.496 56.287 0.077 0.000 0.941 302 K CB -0.286 32.273 32.500 0.098 0.000 0.720 302 K HN 0.174 nan 8.250 nan 0.000 0.449 303 D N -0.707 119.605 120.400 -0.147 0.000 2.149 303 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 303 D C 1.788 177.909 176.300 -0.298 0.000 0.990 303 D CA 1.761 55.636 54.000 -0.208 0.000 0.839 303 D CB -0.399 40.279 40.800 -0.204 0.000 0.948 303 D HN 0.366 nan 8.370 nan 0.000 0.460 304 T N 0.816 115.133 114.554 -0.395 0.000 2.777 304 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 304 T C 1.836 176.376 174.700 -0.268 0.000 1.040 304 T CA 0.823 62.649 62.100 -0.456 0.000 1.141 304 T CB 0.070 68.563 68.868 -0.626 0.000 0.868 304 T HN 0.107 nan 8.240 nan 0.000 0.444 305 K N 1.176 121.517 120.400 -0.098 0.000 2.057 305 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 305 K C 1.898 178.324 176.600 -0.290 0.000 1.049 305 K CA 1.210 57.401 56.287 -0.159 0.000 0.931 305 K CB -0.195 32.183 32.500 -0.202 0.000 0.714 305 K HN 0.226 nan 8.250 nan 0.000 0.440 306 N N 1.290 119.830 118.700 -0.267 0.000 2.270 306 N HA -0.150 4.589 4.740 -0.002 0.000 0.181 306 N C 1.776 177.127 175.510 -0.264 0.000 1.016 306 N CA 0.557 53.459 53.050 -0.246 0.000 0.870 306 N CB -0.261 38.107 38.487 -0.198 0.000 0.979 306 N HN 0.127 nan 8.380 nan 0.000 0.431 307 L N 1.446 122.486 121.223 -0.304 0.000 2.083 307 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 307 L C 1.926 178.544 176.870 -0.419 0.000 1.083 307 L CA 1.248 55.892 54.840 -0.327 0.000 0.752 307 L CB -0.453 41.391 42.059 -0.357 0.000 0.899 307 L HN 0.095 nan 8.230 nan 0.000 0.433 308 V N -3.019 116.555 119.914 -0.567 0.000 3.623 308 V HA 0.446 4.565 4.120 -0.002 0.000 0.271 308 V C 1.514 177.315 176.094 -0.488 0.000 1.248 308 V CA 0.434 62.241 62.300 -0.821 0.000 1.156 308 V CB -0.849 30.104 31.823 -1.449 0.000 0.870 308 V HN 0.600 nan 8.190 nan 0.000 0.453 309 G N -0.302 108.305 108.800 -0.322 0.000 2.141 309 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.242 309 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.242 309 G C 0.251 175.054 174.900 -0.162 0.000 0.982 309 G CA 0.171 45.153 45.100 -0.197 0.000 0.662 309 G HN 1.646 nan 8.290 nan 0.000 0.527 310 A N 0.137 122.833 122.820 -0.207 0.000 2.309 310 A HA 0.817 5.136 4.320 -0.002 0.000 0.298 310 A C 1.285 178.744 177.584 -0.209 0.000 1.165 310 A CA 0.880 52.817 52.037 -0.166 0.000 0.821 310 A CB 0.928 19.826 19.000 -0.169 0.000 1.102 310 A HN 1.454 nan 8.150 nan 0.000 0.500 311 S N 0.787 116.385 115.700 -0.169 0.000 2.514 311 S HA 0.206 4.675 4.470 -0.002 0.000 0.223 311 S C 0.851 175.309 174.600 -0.236 0.000 1.046 311 S CA 0.580 58.665 58.200 -0.191 0.000 0.914 311 S CB -0.115 63.015 63.200 -0.117 0.000 0.807 311 S HN 0.897 nan 8.310 nan 0.000 0.497 312 S N -0.338 115.263 115.700 -0.166 0.000 2.501 312 S HA 0.475 4.944 4.470 -0.002 0.000 0.301 312 S C -0.183 174.393 174.600 -0.039 0.000 1.096 312 S CA -0.821 57.314 58.200 -0.109 0.000 1.063 312 S CB 0.600 63.809 63.200 0.014 0.000 1.042 312 S HN 0.487 nan 8.310 nan 0.000 0.494 313 W N 2.580 123.990 121.300 0.182 0.000 2.421 313 W HA 0.043 4.702 4.660 -0.001 0.000 0.270 313 W C 1.898 178.661 176.519 0.407 0.000 1.233 313 W CA 0.021 57.577 57.345 0.352 0.000 1.226 313 W CB -0.097 29.551 29.460 0.314 0.000 1.121 313 W HN 0.641 nan 8.180 nan 0.000 0.579 314 N N 0.544 119.490 118.700 0.410 0.000 2.515 314 N HA -0.082 4.657 4.740 -0.002 0.000 0.185 314 N C 0.853 176.531 175.510 0.281 0.000 1.109 314 N CA 0.851 54.094 53.050 0.321 0.000 0.903 314 N CB -0.094 38.503 38.487 0.184 0.000 0.969 314 N HN 0.450 nan 8.380 nan 0.000 0.450 315 E N 0.110 120.449 120.200 0.231 0.000 2.481 315 E HA 0.101 4.450 4.350 -0.002 0.000 0.195 315 E C 0.030 176.742 176.600 0.187 0.000 1.047 315 E CA 0.215 56.714 56.400 0.165 0.000 0.867 315 E CB 0.405 30.156 29.700 0.084 0.000 0.858 315 E HN 0.259 nan 8.360 nan 0.000 0.513 316 L N 0.492 121.856 121.223 0.236 0.000 2.322 316 L HA 0.417 4.756 4.340 -0.002 0.000 0.269 316 L C -0.078 176.886 176.870 0.158 0.000 1.012 316 L CA -1.419 53.453 54.840 0.053 0.000 0.815 316 L CB 0.756 42.655 42.059 -0.266 0.000 1.295 316 L HN -0.074 nan 8.230 nan 0.000 0.438 317 F N -1.242 118.684 119.950 -0.039 0.000 2.411 317 F HA 0.783 5.309 4.527 -0.002 0.000 0.324 317 F C -1.145 174.618 175.800 -0.062 0.000 1.086 317 F CA -1.119 56.964 58.000 0.138 0.000 1.028 317 F CB 0.659 39.750 39.000 0.152 0.000 1.284 317 F HN 0.195 nan 8.300 nan 0.000 0.501 318 W N 0.400 121.958 121.300 0.430 0.000 3.032 318 W HA 0.717 5.376 4.660 -0.001 0.000 0.335 318 W C -1.218 175.490 176.519 0.315 0.000 1.154 318 W CA -1.384 56.167 57.345 0.344 0.000 1.204 318 W CB 2.143 31.920 29.460 0.529 0.000 1.416 318 W HN 0.753 nan 8.180 nan 0.000 0.521 319 A N 2.382 125.448 122.820 0.410 0.000 2.702 319 A HA 0.695 5.014 4.320 -0.002 0.000 0.305 319 A C -1.631 176.077 177.584 0.207 0.000 1.213 319 A CA -0.533 51.662 52.037 0.264 0.000 0.745 319 A CB 0.313 19.428 19.000 0.190 0.000 1.161 319 A HN 0.381 nan 8.150 nan 0.000 0.445 320 V N 2.436 122.412 119.914 0.102 0.000 2.435 320 V HA 0.245 4.364 4.120 -0.002 0.000 0.290 320 V C 0.422 176.546 176.094 0.051 0.000 1.030 320 V CA -0.660 61.663 62.300 0.038 0.000 0.881 320 V CB 1.335 32.986 31.823 -0.287 0.000 0.983 320 V HN 0.929 nan 8.190 nan 0.000 0.445 321 H N 7.939 127.044 119.070 0.057 0.000 3.187 321 H HA 0.078 4.633 4.556 -0.002 0.000 0.286 321 H C -2.015 173.318 175.328 0.008 0.000 0.944 321 H CA -1.336 54.700 56.048 -0.019 0.000 1.429 321 H CB 0.829 30.480 29.762 -0.185 0.000 1.483 321 H HN 0.384 nan 8.280 nan 0.000 0.555 322 P HA 0.099 nan 4.420 nan 0.000 0.226 322 P C 0.192 177.138 177.300 -0.589 0.000 1.783 322 P CA -0.092 62.769 63.100 -0.398 0.000 0.980 322 P CB -0.327 31.239 31.700 -0.223 0.000 1.967 323 G N 1.063 109.475 108.800 -0.647 0.000 3.284 323 G HA2 0.402 4.361 3.960 -0.002 0.000 0.251 323 G HA3 0.402 4.361 3.960 -0.002 0.000 0.251 323 G C 0.717 175.572 174.900 -0.076 0.000 0.913 323 G CA 0.280 45.181 45.100 -0.331 0.000 1.947 323 G HN 0.669 nan 8.290 nan 0.000 0.635 324 G N 1.271 109.977 108.800 -0.157 0.000 2.662 324 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.686 324 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.686 324 G C -1.283 173.567 174.900 -0.083 0.000 1.271 324 G CA -0.219 44.812 45.100 -0.116 0.000 0.816 324 G HN 0.153 nan 8.290 nan 0.000 0.608 325 P HA 0.047 nan 4.420 nan 0.000 0.220 325 P C 1.950 179.230 177.300 -0.033 0.000 1.152 325 P CA 2.038 65.108 63.100 -0.049 0.000 0.812 325 P CB 0.022 31.693 31.700 -0.049 0.000 0.792 326 A N 0.467 123.263 122.820 -0.040 0.000 1.902 326 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 326 A C 2.213 179.771 177.584 -0.043 0.000 1.181 326 A CA 1.627 53.641 52.037 -0.038 0.000 0.623 326 A CB -1.646 17.328 19.000 -0.043 0.000 0.818 326 A HN 0.177 nan 8.150 nan 0.000 0.443 327 I N -0.820 119.718 120.570 -0.054 0.000 2.208 327 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 327 I C 1.981 178.071 176.117 -0.044 0.000 1.097 327 I CA 1.322 62.566 61.300 -0.094 0.000 1.363 327 I CB -0.312 37.614 38.000 -0.123 0.000 1.051 327 I HN 0.202 nan 8.210 nan 0.000 0.413 328 L N 0.521 121.733 121.223 -0.018 0.000 2.017 328 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 328 L C 2.226 179.208 176.870 0.186 0.000 1.073 328 L CA 1.802 56.690 54.840 0.078 0.000 0.745 328 L CB -1.445 40.639 42.059 0.043 0.000 0.894 328 L HN 0.263 nan 8.230 nan 0.000 0.432 329 D N -0.903 119.537 120.400 0.067 0.000 2.097 329 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 329 D C 2.265 178.561 176.300 -0.006 0.000 0.989 329 D CA 1.093 55.109 54.000 0.026 0.000 0.827 329 D CB -0.093 40.704 40.800 -0.004 0.000 0.966 329 D HN 0.434 nan 8.370 nan 0.000 0.456 330 Q N 0.079 119.868 119.800 -0.018 0.000 2.079 330 Q HA -0.056 4.283 4.340 -0.002 0.000 0.200 330 Q C 2.406 178.367 176.000 -0.064 0.000 0.974 330 Q CA 0.699 56.474 55.803 -0.048 0.000 0.840 330 Q CB 0.100 28.801 28.738 -0.061 0.000 0.898 330 Q HN 0.132 nan 8.270 nan 0.000 0.430 331 V N 1.215 121.111 119.914 -0.030 0.000 2.358 331 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 331 V C 2.189 178.187 176.094 -0.160 0.000 1.047 331 V CA 1.967 64.230 62.300 -0.062 0.000 1.035 331 V CB -0.527 31.323 31.823 0.045 0.000 0.658 331 V HN 0.416 nan 8.190 nan 0.000 0.452 332 E N 0.443 120.566 120.200 -0.129 0.000 2.085 332 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 332 E C 2.196 178.623 176.600 -0.287 0.000 0.994 332 E CA 1.634 57.780 56.400 -0.423 0.000 0.801 332 E CB -0.217 29.282 29.700 -0.335 0.000 0.743 332 E HN 0.570 nan 8.360 nan 0.000 0.453 333 A N 0.964 123.683 122.820 -0.168 0.000 1.873 333 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 333 A C 2.104 179.615 177.584 -0.123 0.000 1.186 333 A CA 1.746 53.709 52.037 -0.123 0.000 0.616 333 A CB -0.436 18.516 19.000 -0.081 0.000 0.823 333 A HN 0.140 nan 8.150 nan 0.000 0.442 334 K N 0.272 120.589 120.400 -0.138 0.000 2.032 334 K HA -0.021 4.298 4.320 -0.002 0.000 0.209 334 K C 1.425 177.925 176.600 -0.168 0.000 1.048 334 K CA 1.603 57.809 56.287 -0.135 0.000 0.927 334 K CB -0.537 31.873 32.500 -0.149 0.000 0.712 334 K HN 0.449 nan 8.250 nan 0.000 0.441 335 L N 0.824 121.873 121.223 -0.291 0.000 2.591 335 L HA 0.144 4.483 4.340 -0.002 0.000 0.228 335 L C -0.296 176.508 176.870 -0.110 0.000 1.133 335 L CA 0.122 54.743 54.840 -0.365 0.000 0.880 335 L CB -0.475 41.128 42.059 -0.760 0.000 1.033 335 L HN 0.281 nan 8.230 nan 0.000 0.450 336 E N 0.907 121.038 120.200 -0.115 0.000 2.297 336 E HA -0.208 4.141 4.350 -0.002 0.000 0.228 336 E C -0.355 176.196 176.600 -0.080 0.000 1.213 336 E CA 0.127 56.490 56.400 -0.062 0.000 0.712 336 E CB -1.526 28.189 29.700 0.025 0.000 1.202 336 E HN 0.467 nan 8.360 nan 0.000 0.376 337 L N 0.971 122.061 121.223 -0.222 0.000 2.375 337 L HA 0.221 4.560 4.340 -0.002 0.000 0.271 337 L C 1.260 178.009 176.870 -0.201 0.000 1.107 337 L CA -0.566 54.117 54.840 -0.262 0.000 0.806 337 L CB 0.621 42.303 42.059 -0.629 0.000 1.146 337 L HN 0.055 nan 8.230 nan 0.000 0.447 338 E N 1.485 121.620 120.200 -0.108 0.000 2.404 338 E HA -0.026 4.323 4.350 -0.002 0.000 0.261 338 E C 0.515 177.058 176.600 -0.096 0.000 1.074 338 E CA -0.134 56.228 56.400 -0.064 0.000 0.917 338 E CB 0.935 30.634 29.700 -0.002 0.000 0.965 338 E HN 0.316 nan 8.360 nan 0.000 0.433 339 K N 1.413 121.778 120.400 -0.059 0.000 2.160 339 K HA -0.132 4.188 4.320 -0.002 0.000 0.206 339 K C 1.733 178.336 176.600 0.006 0.000 1.047 339 K CA 1.419 57.682 56.287 -0.040 0.000 0.930 339 K CB -0.604 31.889 32.500 -0.012 0.000 0.720 339 K HN 0.647 nan 8.250 nan 0.000 0.450 340 G N 0.290 109.108 108.800 0.030 0.000 2.471 340 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 340 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 340 G C 1.273 176.254 174.900 0.135 0.000 1.125 340 G CA 0.367 45.516 45.100 0.081 0.000 0.775 340 G HN 0.151 nan 8.290 nan 0.000 0.548 341 K N 0.284 120.740 120.400 0.094 0.000 2.057 341 K HA 0.017 4.336 4.320 -0.002 0.000 0.207 341 K C 1.461 178.304 176.600 0.404 0.000 1.049 341 K CA 0.642 57.045 56.287 0.193 0.000 0.931 341 K CB -0.338 32.126 32.500 -0.059 0.000 0.714 341 K HN 0.365 nan 8.250 nan 0.000 0.440 342 F N 1.020 121.005 119.950 0.058 0.000 2.664 342 F HA 0.142 4.668 4.527 -0.002 0.000 0.303 342 F C 2.066 177.914 175.800 0.079 0.000 1.092 342 F CA -0.473 57.566 58.000 0.065 0.000 1.305 342 F CB -0.293 38.698 39.000 -0.014 0.000 1.054 342 F HN 0.006 nan 8.300 nan 0.000 0.565 343 Q N 1.444 121.400 119.800 0.260 0.000 2.135 343 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 343 Q C 2.314 178.411 176.000 0.161 0.000 0.981 343 Q CA 2.041 57.948 55.803 0.173 0.000 0.856 343 Q CB -0.288 28.530 28.738 0.135 0.000 0.902 343 Q HN 0.318 nan 8.270 nan 0.000 0.425 344 A N -0.759 122.177 122.820 0.192 0.000 1.902 344 A HA -0.184 4.136 4.320 -0.002 0.000 0.217 344 A C 2.321 179.994 177.584 0.147 0.000 1.181 344 A CA 1.886 54.028 52.037 0.175 0.000 0.623 344 A CB -0.787 18.337 19.000 0.206 0.000 0.818 344 A HN 0.419 nan 8.150 nan 0.000 0.443 345 S N -0.514 115.265 115.700 0.131 0.000 2.368 345 S HA -0.144 4.325 4.470 -0.002 0.000 0.225 345 S C 2.061 176.683 174.600 0.037 0.000 1.030 345 S CA 1.348 59.578 58.200 0.051 0.000 0.999 345 S CB -0.295 62.866 63.200 -0.065 0.000 0.844 345 S HN 0.603 nan 8.310 nan 0.000 0.459 346 R N 0.978 121.516 120.500 0.064 0.000 2.115 346 R HA -0.032 4.307 4.340 -0.002 0.000 0.226 346 R C 1.615 177.939 176.300 0.041 0.000 1.100 346 R CA 1.257 57.383 56.100 0.043 0.000 0.980 346 R CB -0.359 29.978 30.300 0.061 0.000 0.875 346 R HN 0.340 nan 8.270 nan 0.000 0.445 347 D N 0.791 121.233 120.400 0.070 0.000 2.117 347 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 347 D C 1.880 178.229 176.300 0.082 0.000 0.987 347 D CA 0.980 55.022 54.000 0.069 0.000 0.829 347 D CB -0.028 40.831 40.800 0.099 0.000 0.961 347 D HN 0.079 nan 8.370 nan 0.000 0.460 348 I N 0.618 121.265 120.570 0.128 0.000 2.202 348 I HA -0.163 4.006 4.170 -0.002 0.000 0.242 348 I C 2.434 178.608 176.117 0.096 0.000 1.091 348 I CA 0.508 61.930 61.300 0.203 0.000 1.368 348 I CB -1.024 37.089 38.000 0.189 0.000 1.058 348 I HN 0.048 nan 8.210 nan 0.000 0.410 349 L N 0.569 121.800 121.223 0.013 0.000 2.042 349 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 349 L C 2.763 179.601 176.870 -0.054 0.000 1.076 349 L CA 2.043 56.856 54.840 -0.044 0.000 0.749 349 L CB -0.842 41.177 42.059 -0.067 0.000 0.893 349 L HN 0.176 nan 8.230 nan 0.000 0.432 350 S N -1.027 114.646 115.700 -0.045 0.000 2.356 350 S HA -0.180 4.289 4.470 -0.002 0.000 0.223 350 S C 1.671 176.192 174.600 -0.131 0.000 1.032 350 S CA 1.631 59.788 58.200 -0.072 0.000 1.005 350 S CB -0.370 62.801 63.200 -0.048 0.000 0.867 350 S HN 0.617 nan 8.310 nan 0.000 0.449 351 D N -1.058 119.224 120.400 -0.197 0.000 2.289 351 D HA 0.082 4.721 4.640 -0.002 0.000 0.207 351 D C 0.499 176.402 176.300 -0.662 0.000 0.966 351 D CA 0.847 54.565 54.000 -0.470 0.000 0.868 351 D CB 0.114 40.491 40.800 -0.705 0.000 0.943 351 D HN 0.575 nan 8.370 nan 0.000 0.514 352 Y N -0.774 119.495 120.300 -0.052 0.000 2.540 352 Y HA 0.347 4.896 4.550 -0.002 0.000 0.257 352 Y C 1.441 177.232 175.900 -0.182 0.000 1.090 352 Y CA 0.020 58.053 58.100 -0.112 0.000 1.242 352 Y CB 0.777 39.082 38.460 -0.258 0.000 1.325 352 Y HN -0.054 nan 8.280 nan 0.000 0.544 353 G N 1.757 110.531 108.800 -0.044 0.000 2.645 353 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.239 353 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.239 353 G C -0.576 174.267 174.900 -0.095 0.000 1.331 353 G CA -0.238 44.807 45.100 -0.092 0.000 0.890 353 G HN 0.314 nan 8.290 nan 0.000 0.572 354 N N 0.602 119.250 118.700 -0.087 0.000 2.437 354 N HA 0.483 5.222 4.740 -0.002 0.000 0.243 354 N C 0.873 176.424 175.510 0.068 0.000 1.041 354 N CA -0.270 52.752 53.050 -0.047 0.000 0.940 354 N CB 0.133 38.568 38.487 -0.087 0.000 1.133 354 N HN 0.472 nan 8.380 nan 0.000 0.506 355 M N 2.403 121.984 119.600 -0.031 0.000 2.853 355 M HA 0.103 4.582 4.480 -0.002 0.000 0.274 355 M C 0.935 177.236 176.300 0.001 0.000 1.289 355 M CA -0.234 55.034 55.300 -0.055 0.000 1.031 355 M CB -0.549 31.882 32.600 -0.282 0.000 1.352 355 M HN 0.683 nan 8.290 nan 0.000 0.485 356 S N 0.940 116.703 115.700 0.106 0.000 3.736 356 S HA -0.311 4.158 4.470 -0.002 0.000 0.627 356 S C 1.513 176.062 174.600 -0.086 0.000 2.426 356 S CA 1.961 60.172 58.200 0.018 0.000 4.022 356 S CB -1.252 61.905 63.200 -0.071 0.000 0.237 356 S HN 0.765 nan 8.310 nan 0.000 0.967 357 S N 1.574 117.178 115.700 -0.161 0.000 2.402 357 S HA -0.037 4.432 4.470 -0.002 0.000 0.233 357 S C 2.023 176.587 174.600 -0.061 0.000 1.030 357 S CA 2.163 60.262 58.200 -0.169 0.000 1.003 357 S CB -1.163 61.941 63.200 -0.160 0.000 0.813 357 S HN 1.687 nan 8.310 nan 0.000 0.477 358 A N 1.466 124.278 122.820 -0.014 0.000 2.066 358 A HA 0.125 4.444 4.320 -0.002 0.000 0.218 358 A C 2.358 180.016 177.584 0.125 0.000 1.157 358 A CA 1.249 53.333 52.037 0.078 0.000 0.670 358 A CB -0.992 18.078 19.000 0.117 0.000 0.804 358 A HN 0.554 nan 8.150 nan 0.000 0.453 359 S N -0.369 115.339 115.700 0.013 0.000 2.369 359 S HA -0.222 4.247 4.470 -0.002 0.000 0.225 359 S C 1.869 176.551 174.600 0.137 0.000 1.043 359 S CA 1.613 59.814 58.200 0.001 0.000 1.074 359 S CB -0.885 62.359 63.200 0.073 0.000 0.962 359 S HN 0.467 nan 8.310 nan 0.000 0.433 360 V N 2.026 122.041 119.914 0.169 0.000 2.594 360 V HA -0.091 4.028 4.120 -0.002 0.000 0.253 360 V C 1.779 177.958 176.094 0.141 0.000 1.069 360 V CA 1.406 63.797 62.300 0.152 0.000 1.082 360 V CB -0.530 31.372 31.823 0.132 0.000 0.680 360 V HN 0.457 nan 8.190 nan 0.000 0.469 361 L N -1.807 119.506 121.223 0.150 0.000 2.179 361 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 361 L C 2.339 179.288 176.870 0.131 0.000 1.096 361 L CA 1.212 56.118 54.840 0.110 0.000 0.779 361 L CB -0.611 41.493 42.059 0.075 0.000 0.922 361 L HN 0.285 nan 8.230 nan 0.000 0.443 362 F N -0.144 119.784 119.950 -0.036 0.000 2.186 362 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 362 F C 2.397 178.206 175.800 0.014 0.000 1.090 362 F CA 1.144 59.110 58.000 -0.057 0.000 1.307 362 F CB -0.660 38.265 39.000 -0.125 0.000 1.019 362 F HN -0.238 nan 8.300 nan 0.000 0.489 363 V N -0.249 119.810 119.914 0.242 0.000 2.295 363 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 363 V C 2.340 178.530 176.094 0.160 0.000 1.049 363 V CA 1.549 63.960 62.300 0.184 0.000 1.024 363 V CB -0.770 31.144 31.823 0.152 0.000 0.648 363 V HN 0.261 nan 8.190 nan 0.000 0.447 364 L N 0.760 122.059 121.223 0.126 0.000 2.042 364 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 364 L C 2.109 179.059 176.870 0.134 0.000 1.076 364 L CA 2.468 57.365 54.840 0.095 0.000 0.749 364 L CB -0.828 41.241 42.059 0.016 0.000 0.893 364 L HN 0.439 nan 8.230 nan 0.000 0.432 365 D N -0.994 119.460 120.400 0.091 0.000 2.144 365 D HA -0.245 4.394 4.640 -0.002 0.000 0.199 365 D C 2.282 178.640 176.300 0.098 0.000 0.984 365 D CA 0.908 54.945 54.000 0.062 0.000 0.834 365 D CB -0.018 40.752 40.800 -0.050 0.000 0.955 365 D HN 0.134 nan 8.370 nan 0.000 0.465 366 R N -0.090 120.485 120.500 0.124 0.000 2.115 366 R HA 0.001 4.340 4.340 -0.002 0.000 0.230 366 R C 2.056 178.449 176.300 0.155 0.000 1.111 366 R CA 0.949 57.134 56.100 0.143 0.000 0.976 366 R CB -0.738 29.664 30.300 0.171 0.000 0.870 366 R HN 0.127 nan 8.270 nan 0.000 0.445 367 V N 1.578 121.601 119.914 0.182 0.000 2.343 367 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 367 V C 2.636 178.845 176.094 0.193 0.000 1.051 367 V CA 2.122 64.540 62.300 0.197 0.000 1.036 367 V CB -0.690 31.272 31.823 0.231 0.000 0.654 367 V HN 0.369 nan 8.190 nan 0.000 0.451 368 R N 0.527 121.168 120.500 0.235 0.000 2.081 368 R HA -0.214 4.125 4.340 -0.002 0.000 0.235 368 R C 2.271 178.680 176.300 0.183 0.000 1.131 368 R CA 2.299 58.544 56.100 0.242 0.000 0.960 368 R CB -0.411 29.982 30.300 0.154 0.000 0.856 368 R HN 0.711 nan 8.270 nan 0.000 0.436 369 E N 0.269 120.548 120.200 0.132 0.000 2.077 369 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 369 E C 2.126 178.780 176.600 0.089 0.000 0.989 369 E CA 1.121 57.582 56.400 0.101 0.000 0.800 369 E CB 0.034 29.786 29.700 0.086 0.000 0.746 369 E HN 0.329 nan 8.360 nan 0.000 0.452 370 R N 0.024 120.583 120.500 0.097 0.000 2.115 370 R HA -0.044 4.295 4.340 -0.002 0.000 0.230 370 R C 2.594 178.929 176.300 0.058 0.000 1.111 370 R CA 1.357 57.506 56.100 0.081 0.000 0.976 370 R CB -0.086 30.273 30.300 0.099 0.000 0.870 370 R HN 0.087 nan 8.270 nan 0.000 0.445 371 S N 1.142 116.878 115.700 0.059 0.000 2.368 371 S HA -0.089 4.380 4.470 -0.002 0.000 0.225 371 S C 1.938 176.521 174.600 -0.028 0.000 1.030 371 S CA 0.972 59.173 58.200 0.002 0.000 0.999 371 S CB -0.147 63.044 63.200 -0.015 0.000 0.844 371 S HN 0.204 nan 8.310 nan 0.000 0.459 372 L N 1.333 122.563 121.223 0.011 0.000 2.005 372 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 372 L C 2.484 179.353 176.870 -0.000 0.000 1.072 372 L CA 1.354 56.193 54.840 -0.001 0.000 0.744 372 L CB -0.524 41.566 42.059 0.052 0.000 0.895 372 L HN 0.357 nan 8.230 nan 0.000 0.433 373 E N -0.931 119.281 120.200 0.019 0.000 2.347 373 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 373 E C 1.586 178.193 176.600 0.010 0.000 1.008 373 E CA 0.809 57.219 56.400 0.018 0.000 0.852 373 E CB 0.067 29.785 29.700 0.030 0.000 0.783 373 E HN 0.285 nan 8.360 nan 0.000 0.505 374 S N 0.872 116.576 115.700 0.007 0.000 2.568 374 S HA 0.036 4.505 4.470 -0.002 0.000 0.232 374 S C 0.226 174.818 174.600 -0.013 0.000 0.975 374 S CA -0.257 57.945 58.200 0.004 0.000 0.949 374 S CB 0.056 63.266 63.200 0.016 0.000 0.829 374 S HN 0.285 nan 8.310 nan 0.000 0.479 375 N N 1.785 120.468 118.700 -0.029 0.000 2.740 375 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 375 N C -0.840 174.634 175.510 -0.060 0.000 1.062 375 N CA 0.533 53.555 53.050 -0.046 0.000 0.704 375 N CB -1.037 37.431 38.487 -0.032 0.000 0.968 375 N HN 0.121 nan 8.380 nan 0.000 0.547 376 K N -0.568 119.787 120.400 -0.076 0.000 2.126 376 K HA 0.309 4.628 4.320 -0.002 0.000 0.257 376 K C 1.446 177.964 176.600 -0.136 0.000 1.007 376 K CA 0.220 56.457 56.287 -0.085 0.000 0.928 376 K CB 0.648 33.103 32.500 -0.074 0.000 1.013 376 K HN 0.319 nan 8.250 nan 0.000 0.473 377 S N -1.125 114.506 115.700 -0.115 0.000 2.515 377 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 377 S C 0.702 175.183 174.600 -0.198 0.000 0.987 377 S CA 0.715 58.834 58.200 -0.135 0.000 0.936 377 S CB -0.551 62.598 63.200 -0.085 0.000 0.766 377 S HN 0.718 nan 8.310 nan 0.000 0.528 378 T N -3.060 111.356 114.554 -0.231 0.000 2.816 378 T HA 0.625 4.974 4.350 -0.002 0.000 0.299 378 T C -0.226 174.257 174.700 -0.361 0.000 1.230 378 T CA -0.801 61.120 62.100 -0.297 0.000 1.007 378 T CB 0.271 69.034 68.868 -0.176 0.000 1.289 378 T HN -0.096 nan 8.240 nan 0.000 0.508 379 F N 0.872 120.673 119.950 -0.248 0.000 2.802 379 F HA 0.330 4.856 4.527 -0.002 0.000 0.300 379 F C 2.068 177.693 175.800 -0.292 0.000 1.168 379 F CA 0.396 58.221 58.000 -0.292 0.000 1.433 379 F CB -0.058 38.615 39.000 -0.544 0.000 1.115 379 F HN 0.841 nan 8.300 nan 0.000 0.582 380 G N -0.471 108.128 108.800 -0.335 0.000 4.125 380 G HA2 0.223 4.182 3.960 -0.002 0.000 0.301 380 G HA3 0.223 4.182 3.960 -0.002 0.000 0.301 380 G C 0.191 174.900 174.900 -0.318 0.000 1.273 380 G CA -0.282 44.265 45.100 -0.921 0.000 1.095 380 G HN 0.364 nan 8.290 nan 0.000 0.582 381 E N -1.036 119.088 120.200 -0.126 0.000 2.440 381 E HA -0.283 4.066 4.350 -0.002 0.000 0.246 381 E C 1.513 178.115 176.600 0.004 0.000 1.165 381 E CA 0.611 57.003 56.400 -0.013 0.000 0.726 381 E CB -1.313 28.434 29.700 0.077 0.000 1.271 381 E HN 1.133 nan 8.360 nan 0.000 0.397 382 G N -1.339 107.435 108.800 -0.044 0.000 2.254 382 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.225 382 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.225 382 G C 0.342 175.258 174.900 0.026 0.000 1.003 382 G CA 0.073 45.166 45.100 -0.013 0.000 0.622 382 G HN 0.342 nan 8.290 nan 0.000 0.507 383 S N -0.019 115.730 115.700 0.083 0.000 2.616 383 S HA 0.528 4.997 4.470 -0.002 0.000 0.277 383 S C 0.988 175.684 174.600 0.161 0.000 1.234 383 S CA 0.308 58.617 58.200 0.181 0.000 1.028 383 S CB 2.171 65.587 63.200 0.360 0.000 0.988 383 S HN 0.476 nan 8.310 nan 0.000 0.522 384 E N 1.107 121.379 120.200 0.120 0.000 2.060 384 E HA 0.006 4.355 4.350 -0.002 0.000 0.189 384 E C -0.631 175.909 176.600 -0.100 0.000 0.974 384 E CA 0.451 56.811 56.400 -0.067 0.000 0.808 384 E CB 0.164 29.745 29.700 -0.198 0.000 0.768 384 E HN 0.664 nan 8.360 nan 0.000 0.453 385 W N -0.371 121.012 121.300 0.138 0.000 2.578 385 W HA 0.642 5.301 4.660 -0.001 0.000 0.346 385 W C 0.214 176.435 176.519 -0.497 0.000 1.075 385 W CA -0.315 56.976 57.345 -0.089 0.000 1.233 385 W CB 1.875 31.183 29.460 -0.254 0.000 1.358 385 W HN 0.084 nan 8.180 nan 0.000 0.574 386 G N 0.700 108.997 108.800 -0.840 0.000 2.660 386 G HA2 0.704 4.663 3.960 -0.002 0.000 0.290 386 G HA3 0.704 4.663 3.960 -0.002 0.000 0.290 386 G C -2.410 171.786 174.900 -1.173 0.000 1.432 386 G CA -0.863 43.187 45.100 -1.750 0.000 0.807 386 G HN 0.158 nan 8.290 nan 0.000 0.485 387 F N -0.017 119.438 119.950 -0.825 0.000 2.507 387 F HA 0.613 5.139 4.527 -0.001 0.000 0.325 387 F C 0.061 175.753 175.800 -0.180 0.000 1.116 387 F CA -0.878 56.884 58.000 -0.397 0.000 0.930 387 F CB 2.326 41.084 39.000 -0.404 0.000 1.146 387 F HN 0.362 nan 8.300 nan 0.000 0.447 388 L N 5.318 126.640 121.223 0.165 0.000 2.296 388 L HA 0.717 5.056 4.340 -0.002 0.000 0.286 388 L C -1.250 175.738 176.870 0.197 0.000 1.023 388 L CA -0.221 54.707 54.840 0.147 0.000 0.812 388 L CB 0.665 42.768 42.059 0.074 0.000 1.223 388 L HN 0.535 nan 8.230 nan 0.000 0.421 389 I N 4.685 125.390 120.570 0.224 0.000 2.498 389 I HA 0.623 4.792 4.170 -0.002 0.000 0.290 389 I C 0.180 176.448 176.117 0.251 0.000 1.032 389 I CA -0.581 60.866 61.300 0.246 0.000 1.073 389 I CB 2.012 40.190 38.000 0.297 0.000 1.251 389 I HN 0.683 nan 8.210 nan 0.000 0.426 390 G N 4.903 113.838 108.800 0.226 0.000 2.533 390 G HA2 0.843 4.802 3.960 -0.002 0.000 0.304 390 G HA3 0.843 4.802 3.960 -0.002 0.000 0.304 390 G C -1.401 173.658 174.900 0.266 0.000 1.263 390 G CA -0.497 44.695 45.100 0.154 0.000 0.964 390 G HN 0.554 nan 8.290 nan 0.000 0.479 391 F N -1.019 118.990 119.950 0.098 0.000 2.645 391 F HA 0.932 5.458 4.527 -0.002 0.000 0.310 391 F C 0.151 176.055 175.800 0.174 0.000 1.102 391 F CA -0.709 57.374 58.000 0.138 0.000 0.952 391 F CB 1.659 40.716 39.000 0.095 0.000 1.326 391 F HN 1.086 nan 8.300 nan 0.000 0.456 392 G N -0.003 109.077 108.800 0.467 0.000 2.428 392 G HA2 0.531 4.490 3.960 -0.002 0.000 0.305 392 G HA3 0.531 4.490 3.960 -0.002 0.000 0.305 392 G C -3.467 171.670 174.900 0.395 0.000 1.260 392 G CA -1.319 43.989 45.100 0.347 0.000 0.853 392 G HN 0.511 nan 8.290 nan 0.000 0.480 393 P HA 0.215 nan 4.420 nan 0.000 0.267 393 P C 1.032 178.486 177.300 0.256 0.000 1.175 393 P CA 2.459 65.734 63.100 0.291 0.000 0.763 393 P CB 0.464 32.332 31.700 0.280 0.000 0.795 394 G N 2.189 111.088 108.800 0.165 0.000 2.168 394 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.263 394 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.263 394 G C 0.413 175.349 174.900 0.061 0.000 0.977 394 G CA 0.008 45.166 45.100 0.097 0.000 0.659 394 G HN 0.724 nan 8.290 nan 0.000 0.533 395 L N -0.185 121.098 121.223 0.101 0.000 3.887 395 L HA -0.179 4.160 4.340 -0.002 0.000 0.546 395 L C 0.243 177.117 176.870 0.007 0.000 1.196 395 L CA 1.172 56.058 54.840 0.076 0.000 0.777 395 L CB -1.316 40.764 42.059 0.035 0.000 1.346 395 L HN 0.422 nan 8.230 nan 0.000 0.810 396 T N 0.747 115.309 114.554 0.013 0.000 2.837 396 T HA 0.536 4.885 4.350 -0.002 0.000 0.285 396 T C 0.112 174.753 174.700 -0.098 0.000 0.984 396 T CA -0.432 61.569 62.100 -0.164 0.000 1.049 396 T CB 2.186 70.768 68.868 -0.476 0.000 0.947 396 T HN 0.130 nan 8.240 nan 0.000 0.472 397 V N 3.957 123.756 119.914 -0.192 0.000 2.448 397 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 397 V C -0.016 175.993 176.094 -0.143 0.000 1.025 397 V CA -0.760 61.477 62.300 -0.104 0.000 0.859 397 V CB 1.724 33.419 31.823 -0.215 0.000 0.988 397 V HN 0.822 nan 8.190 nan 0.000 0.431 398 E N 2.335 122.538 120.200 0.005 0.000 2.195 398 E HA 0.715 5.064 4.350 -0.002 0.000 0.271 398 E C -1.011 175.672 176.600 0.137 0.000 0.923 398 E CA -0.461 55.950 56.400 0.018 0.000 0.790 398 E CB 2.521 32.210 29.700 -0.019 0.000 1.155 398 E HN 0.673 nan 8.360 nan 0.000 0.402 399 T N 1.969 116.595 114.554 0.120 0.000 2.923 399 T HA 0.493 4.842 4.350 -0.002 0.000 0.311 399 T C -1.025 173.664 174.700 -0.018 0.000 1.183 399 T CA -0.638 61.547 62.100 0.142 0.000 1.020 399 T CB 1.081 70.119 68.868 0.283 0.000 1.165 399 T HN 0.181 nan 8.240 nan 0.000 0.482 400 L N 2.321 123.617 121.223 0.123 0.000 2.386 400 L HA 0.653 4.992 4.340 -0.002 0.000 0.271 400 L C -0.989 176.084 176.870 0.339 0.000 0.993 400 L CA -0.826 54.084 54.840 0.117 0.000 0.819 400 L CB 1.866 43.952 42.059 0.045 0.000 1.294 400 L HN 0.495 nan 8.230 nan 0.000 0.414 401 L N 4.280 125.772 121.223 0.449 0.000 2.265 401 L HA 0.599 4.938 4.340 -0.002 0.000 0.288 401 L C -1.121 175.920 176.870 0.284 0.000 1.058 401 L CA 0.262 55.325 54.840 0.371 0.000 0.809 401 L CB 0.467 42.805 42.059 0.464 0.000 1.179 401 L HN 0.438 nan 8.230 nan 0.000 0.429 402 L N 5.187 126.494 121.223 0.140 0.000 2.342 402 L HA 0.637 4.977 4.340 -0.002 0.000 0.271 402 L C -0.260 176.768 176.870 0.263 0.000 1.008 402 L CA -0.850 54.116 54.840 0.210 0.000 0.818 402 L CB 1.928 44.056 42.059 0.115 0.000 1.296 402 L HN 0.602 nan 8.230 nan 0.000 0.427 403 R N 1.794 122.427 120.500 0.221 0.000 2.393 403 R HA 0.691 5.030 4.340 -0.002 0.000 0.315 403 R C -0.834 175.544 176.300 0.129 0.000 0.952 403 R CA -0.431 55.572 56.100 -0.162 0.000 0.842 403 R CB 1.646 31.601 30.300 -0.574 0.000 1.163 403 R HN 0.761 nan 8.270 nan 0.000 0.450 404 A N 5.649 128.582 122.820 0.189 0.000 2.366 404 A HA 0.329 4.648 4.320 -0.002 0.000 0.272 404 A C -0.209 177.372 177.584 -0.006 0.000 1.135 404 A CA -0.623 51.502 52.037 0.148 0.000 0.804 404 A CB 0.484 19.477 19.000 -0.011 0.000 1.064 404 A HN 0.601 nan 8.150 nan 0.000 0.499 405 L N 2.620 123.867 121.223 0.039 0.000 2.453 405 L HA 0.284 4.623 4.340 -0.002 0.000 0.261 405 L C -1.990 174.865 176.870 -0.025 0.000 1.179 405 L CA -1.360 53.504 54.840 0.040 0.000 0.813 405 L CB 0.070 42.193 42.059 0.107 0.000 1.110 405 L HN 0.433 nan 8.230 nan 0.000 0.466 406 P HA 0.135 nan 4.420 nan 0.000 0.269 406 P C -0.847 176.283 177.300 -0.283 0.000 1.209 406 P CA -0.212 62.794 63.100 -0.157 0.000 0.776 406 P CB 0.610 32.251 31.700 -0.099 0.000 0.876 407 L N 2.234 123.233 121.223 -0.372 0.000 2.381 407 L HA 0.328 4.667 4.340 -0.002 0.000 0.274 407 L C -0.228 176.479 176.870 -0.271 0.000 0.988 407 L CA -0.685 53.859 54.840 -0.493 0.000 0.824 407 L CB 1.527 43.117 42.059 -0.781 0.000 1.263 407 L HN 0.297 nan 8.230 nan 0.000 0.410 408 Q N 3.347 123.029 119.800 -0.197 0.000 2.283 408 Q HA 0.061 4.400 4.340 -0.002 0.000 0.301 408 Q C -0.976 174.954 176.000 -0.115 0.000 1.063 408 Q CA 0.655 56.385 55.803 -0.122 0.000 0.952 408 Q CB 0.530 29.218 28.738 -0.084 0.000 1.166 408 Q HN 0.684 nan 8.270 nan 0.000 0.381 409 Q N 1.362 121.110 119.800 -0.087 0.000 2.306 409 Q HA 0.601 4.940 4.340 -0.002 0.000 0.265 409 Q C -0.797 175.173 176.000 -0.050 0.000 1.022 409 Q CA -0.672 55.089 55.803 -0.072 0.000 0.853 409 Q CB 1.987 30.685 28.738 -0.066 0.000 1.327 409 Q HN 0.795 nan 8.270 nan 0.000 0.449 410 A N 0.000 122.795 122.820 -0.042 0.000 2.254 410 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 410 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 410 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 410 A HN 0.000 nan 8.150 nan 0.000 0.486