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 2cga_1_B DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGLSRIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYTNAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.129 174.090 0.064 0.000 1.270 1 c CA 0.000 56.368 56.329 0.066 0.000 1.963 1 c CB 0.000 42.523 42.510 0.021 0.000 2.134 2 G N -0.243 108.583 108.800 0.044 0.000 2.168 2 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.263 2 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.263 2 G C -0.136 174.958 174.900 0.323 0.000 0.977 2 G CA 0.523 45.677 45.100 0.090 0.000 0.659 2 G HN 2.031 nan 8.290 nan 0.000 0.533 3 V N 2.135 122.224 119.914 0.291 0.000 2.313 3 V HA 0.328 4.447 4.120 -0.002 0.000 0.262 3 V C -1.664 174.563 176.094 0.222 0.000 1.011 3 V CA -1.401 61.048 62.300 0.248 0.000 0.858 3 V CB 1.229 33.129 31.823 0.127 0.000 1.104 3 V HN 0.200 nan 8.190 nan 0.000 0.456 4 P HA 0.115 nan 4.420 nan 0.000 0.266 4 P C 1.036 178.341 177.300 0.009 0.000 1.193 4 P CA 0.247 63.395 63.100 0.079 0.000 0.770 4 P CB 1.036 32.679 31.700 -0.096 0.000 0.836 5 A N 3.766 126.568 122.820 -0.029 0.000 1.902 5 A HA -0.074 4.244 4.320 -0.002 0.000 0.217 5 A C 1.016 178.552 177.584 -0.080 0.000 1.181 5 A CA 1.242 53.254 52.037 -0.042 0.000 0.623 5 A CB -0.573 18.404 19.000 -0.039 0.000 0.818 5 A HN 0.504 nan 8.150 nan 0.000 0.443 6 I N 1.126 121.613 120.570 -0.138 0.000 2.307 6 I HA 0.242 4.411 4.170 -0.002 0.000 0.289 6 I C -0.387 175.593 176.117 -0.227 0.000 1.021 6 I CA -0.905 60.291 61.300 -0.172 0.000 1.224 6 I CB 0.547 38.419 38.000 -0.214 0.000 1.376 6 I HN 0.268 nan 8.210 nan 0.000 0.470 7 Q N 7.007 126.704 119.800 -0.172 0.000 2.332 7 Q HA 0.257 4.596 4.340 -0.002 0.000 0.263 7 Q C -2.073 173.758 176.000 -0.281 0.000 0.979 7 Q CA -1.416 54.281 55.803 -0.177 0.000 0.885 7 Q CB 0.529 29.220 28.738 -0.080 0.000 1.218 7 Q HN 0.344 nan 8.270 nan 0.000 0.405 8 P HA 0.047 nan 4.420 nan 0.000 0.268 8 P C -0.673 176.509 177.300 -0.197 0.000 1.205 8 P CA -0.079 62.712 63.100 -0.515 0.000 0.771 8 P CB 0.525 31.685 31.700 -0.900 0.000 0.858 9 V N 4.681 124.510 119.914 -0.142 0.000 2.328 9 V HA 0.265 4.384 4.120 -0.002 0.000 0.278 9 V C 0.263 176.365 176.094 0.013 0.000 1.021 9 V CA -0.374 61.897 62.300 -0.047 0.000 0.838 9 V CB 0.628 32.419 31.823 -0.052 0.000 0.999 9 V HN 0.346 nan 8.190 nan 0.000 0.447 10 L N 5.234 126.492 121.223 0.058 0.000 2.287 10 L HA 0.636 4.975 4.340 -0.002 0.000 0.287 10 L C 0.501 177.409 176.870 0.063 0.000 1.022 10 L CA 0.160 55.053 54.840 0.089 0.000 0.814 10 L CB 1.945 44.092 42.059 0.147 0.000 1.217 10 L HN 0.775 nan 8.230 nan 0.000 0.420 11 S N 1.204 116.934 115.700 0.050 0.000 2.747 11 S HA 0.519 4.987 4.470 -0.002 0.000 0.300 11 S C 1.200 175.824 174.600 0.039 0.000 1.121 11 S CA -0.111 58.112 58.200 0.037 0.000 0.995 11 S CB 1.541 64.756 63.200 0.026 0.000 1.113 11 S HN 0.701 nan 8.310 nan 0.000 0.547 12 G N 0.234 109.053 108.800 0.031 0.000 2.479 12 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.220 12 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.220 12 G C 1.137 176.053 174.900 0.026 0.000 1.115 12 G CA 0.654 45.771 45.100 0.028 0.000 0.757 12 G HN 0.670 nan 8.290 nan 0.000 0.560 13 L N 1.552 122.790 121.223 0.025 0.000 2.275 13 L HA -0.058 4.281 4.340 -0.002 0.000 0.215 13 L C 3.037 179.919 176.870 0.021 0.000 1.119 13 L CA 1.186 56.039 54.840 0.021 0.000 0.790 13 L CB -0.331 41.739 42.059 0.020 0.000 0.919 13 L HN 0.426 nan 8.230 nan 0.000 0.443 14 S N -0.320 115.396 115.700 0.028 0.000 2.555 14 S HA -0.100 4.369 4.470 -0.002 0.000 0.230 14 S C 1.853 176.465 174.600 0.020 0.000 0.978 14 S CA 0.421 58.636 58.200 0.026 0.000 0.934 14 S CB -0.152 63.075 63.200 0.045 0.000 0.766 14 S HN 0.444 nan 8.310 nan 0.000 0.533 15 R N 0.483 120.997 120.500 0.022 0.000 2.312 15 R HA 0.423 4.762 4.340 -0.002 0.000 0.205 15 R C 0.275 176.584 176.300 0.016 0.000 0.904 15 R CA 0.367 56.479 56.100 0.020 0.000 1.052 15 R CB 0.091 30.405 30.300 0.025 0.000 1.014 15 R HN 0.650 nan 8.270 nan 0.000 0.503 16 I N -3.974 116.606 120.570 0.016 0.000 2.730 16 I HA 0.371 4.540 4.170 -0.002 0.000 0.298 16 I C 0.948 177.074 176.117 0.015 0.000 1.089 16 I CA -1.221 60.088 61.300 0.016 0.000 1.041 16 I CB 1.848 39.858 38.000 0.017 0.000 1.235 16 I HN -0.218 nan 8.210 nan 0.000 0.423 17 V N 2.627 122.552 119.914 0.017 0.000 0.685 17 V HA -0.447 3.672 4.120 -0.002 0.000 0.092 17 V C 0.916 177.021 176.094 0.019 0.000 0.876 17 V CA 2.102 64.414 62.300 0.020 0.000 3.117 17 V CB -1.486 30.350 31.823 0.021 0.000 0.247 17 V HN 1.047 nan 8.190 nan 0.000 0.190 18 N N 1.792 120.501 118.700 0.015 0.000 2.321 18 N HA 0.446 5.185 4.740 -0.002 0.000 0.242 18 N C 0.595 176.100 175.510 -0.008 0.000 1.141 18 N CA 1.254 54.309 53.050 0.007 0.000 0.864 18 N CB 0.790 39.283 38.487 0.010 0.000 1.100 18 N HN 1.328 nan 8.380 nan 0.000 0.510 19 G N 1.913 110.711 108.800 -0.004 0.000 2.528 19 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.262 19 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.262 19 G C -0.517 174.381 174.900 -0.003 0.000 1.200 19 G CA 0.386 45.480 45.100 -0.009 0.000 0.951 19 G HN 0.499 nan 8.290 nan 0.000 0.566 20 E N -0.937 119.259 120.200 -0.006 0.000 2.437 20 E HA 0.607 4.956 4.350 -0.002 0.000 0.280 20 E C -0.533 176.072 176.600 0.009 0.000 1.044 20 E CA -0.624 55.780 56.400 0.006 0.000 0.826 20 E CB 1.304 31.017 29.700 0.022 0.000 1.358 20 E HN 0.738 nan 8.360 nan 0.000 0.459 21 E N 0.559 120.777 120.200 0.029 0.000 2.384 21 E HA 0.329 4.678 4.350 -0.002 0.000 0.266 21 E C -0.551 176.110 176.600 0.102 0.000 1.012 21 E CA -0.105 56.334 56.400 0.065 0.000 0.901 21 E CB 0.742 30.509 29.700 0.110 0.000 0.967 21 E HN 0.549 nan 8.360 nan 0.000 0.435 22 A N 3.492 126.404 122.820 0.152 0.000 2.313 22 A HA 0.261 4.579 4.320 -0.002 0.000 0.261 22 A C -0.385 177.250 177.584 0.086 0.000 1.090 22 A CA -0.628 51.506 52.037 0.163 0.000 0.807 22 A CB 0.830 19.981 19.000 0.252 0.000 1.055 22 A HN 0.498 nan 8.150 nan 0.000 0.492 23 V N 3.059 122.916 119.914 -0.096 0.000 2.470 23 V HA 0.194 4.313 4.120 -0.002 0.000 0.276 23 V C -2.015 173.861 176.094 -0.363 0.000 1.040 23 V CA -1.102 61.049 62.300 -0.248 0.000 1.008 23 V CB 0.634 32.304 31.823 -0.255 0.000 0.990 23 V HN 0.744 nan 8.190 nan 0.000 0.477 24 P HA 0.065 nan 4.420 nan 0.000 0.257 24 P C 0.967 178.058 177.300 -0.348 0.000 1.162 24 P CA 1.506 64.186 63.100 -0.700 0.000 0.762 24 P CB 0.158 31.288 31.700 -0.949 0.000 0.753 25 G N 2.851 111.523 108.800 -0.213 0.000 2.176 25 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 25 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 25 G C 0.928 175.635 174.900 -0.321 0.000 0.979 25 G CA 0.421 45.398 45.100 -0.204 0.000 0.641 25 G HN 0.628 nan 8.290 nan 0.000 0.530 26 S N -1.614 113.820 115.700 -0.443 0.000 2.593 26 S HA 0.271 4.739 4.470 -0.002 0.000 0.217 26 S C 0.576 174.510 174.600 -1.111 0.000 0.966 26 S CA 0.356 58.117 58.200 -0.732 0.000 0.914 26 S CB -0.236 62.477 63.200 -0.813 0.000 0.776 26 S HN 0.618 nan 8.310 nan 0.000 0.523 27 W N 2.060 123.002 121.300 -0.597 0.000 1.950 27 W HA 0.451 5.110 4.660 -0.002 0.000 0.289 27 W C -2.450 173.384 176.519 -1.142 0.000 0.883 27 W CA -2.103 54.608 57.345 -1.056 0.000 2.031 27 W CB 1.035 29.982 29.460 -0.854 0.000 2.266 27 W HN 0.103 nan 8.180 nan 0.000 0.400 28 P HA -0.134 nan 4.420 nan 0.000 0.234 28 P C 0.863 178.051 177.300 -0.186 0.000 1.167 28 P CA 1.160 64.034 63.100 -0.377 0.000 0.763 28 P CB -0.118 31.424 31.700 -0.263 0.000 0.835 29 W N -0.764 120.531 121.300 -0.008 0.000 3.077 29 W HA 0.325 4.984 4.660 -0.002 0.000 0.266 29 W C 0.574 177.119 176.519 0.043 0.000 1.300 29 W CA -0.444 56.902 57.345 0.002 0.000 1.586 29 W CB -1.418 28.050 29.460 0.014 0.000 1.103 29 W HN -0.166 nan 8.180 nan 0.000 0.652 30 Q N 3.101 122.865 119.800 -0.060 0.000 2.244 30 Q HA 0.243 4.582 4.340 -0.002 0.000 0.278 30 Q C -0.178 175.922 176.000 0.166 0.000 1.093 30 Q CA 0.020 55.848 55.803 0.041 0.000 0.916 30 Q CB 0.705 29.365 28.738 -0.130 0.000 1.159 30 Q HN 0.276 nan 8.270 nan 0.000 0.384 31 V N 1.182 121.224 119.914 0.214 0.000 2.919 31 V HA 0.832 4.950 4.120 -0.002 0.000 0.316 31 V C -0.522 175.710 176.094 0.230 0.000 1.077 31 V CA -0.761 61.662 62.300 0.205 0.000 0.977 31 V CB 2.070 33.978 31.823 0.141 0.000 1.039 31 V HN 0.684 nan 8.190 nan 0.000 0.441 32 S N 2.432 118.186 115.700 0.089 0.000 2.509 32 S HA 0.761 5.230 4.470 -0.002 0.000 0.297 32 S C -0.738 173.837 174.600 -0.041 0.000 1.118 32 S CA -0.756 57.445 58.200 0.002 0.000 1.074 32 S CB 0.705 63.716 63.200 -0.315 0.000 1.038 32 S HN 0.767 nan 8.310 nan 0.000 0.498 33 L N 4.307 125.443 121.223 -0.145 0.000 2.296 33 L HA 0.549 4.887 4.340 -0.002 0.000 0.286 33 L C 0.062 176.759 176.870 -0.289 0.000 1.023 33 L CA -0.529 54.139 54.840 -0.286 0.000 0.812 33 L CB 1.461 43.160 42.059 -0.600 0.000 1.223 33 L HN 0.619 nan 8.230 nan 0.000 0.421 34 Q N 1.529 121.325 119.800 -0.006 0.000 2.345 34 Q HA 0.295 4.634 4.340 -0.002 0.000 0.268 34 Q C -0.911 175.290 176.000 0.336 0.000 1.054 34 Q CA -0.918 54.980 55.803 0.158 0.000 0.835 34 Q CB 2.752 31.525 28.738 0.058 0.000 1.339 34 Q HN 0.670 nan 8.270 nan 0.000 0.447 35 D N 0.354 120.974 120.400 0.366 0.000 2.475 35 D HA 0.020 4.659 4.640 -0.002 0.000 0.286 35 D C 0.607 176.986 176.300 0.131 0.000 1.205 35 D CA -0.241 53.892 54.000 0.222 0.000 1.092 35 D CB 0.389 41.245 40.800 0.094 0.000 1.147 35 D HN 0.542 nan 8.370 nan 0.000 0.575 36 K N -1.799 118.646 120.400 0.075 0.000 2.361 36 K HA 0.040 4.358 4.320 -0.002 0.000 0.196 36 K C 1.278 177.910 176.600 0.052 0.000 1.039 36 K CA 0.525 56.843 56.287 0.053 0.000 1.001 36 K CB -0.418 32.098 32.500 0.027 0.000 0.795 36 K HN 0.281 nan 8.250 nan 0.000 0.495 37 T N 0.651 115.243 114.554 0.064 0.000 3.098 37 T HA 0.053 4.402 4.350 -0.002 0.000 0.266 37 T C 1.351 176.118 174.700 0.111 0.000 1.145 37 T CA 0.906 63.047 62.100 0.068 0.000 1.092 37 T CB -0.102 68.795 68.868 0.048 0.000 0.908 37 T HN 0.634 nan 8.240 nan 0.000 0.526 38 G N 1.172 110.051 108.800 0.132 0.000 2.176 38 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.253 38 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.253 38 G C 0.003 174.996 174.900 0.156 0.000 0.979 38 G CA -0.286 44.883 45.100 0.115 0.000 0.641 38 G HN 0.543 nan 8.290 nan 0.000 0.530 39 F N 2.743 122.737 119.950 0.074 0.000 2.506 39 F HA 0.544 5.070 4.527 -0.002 0.000 0.371 39 F C 0.922 176.837 175.800 0.192 0.000 1.078 39 F CA -1.076 56.989 58.000 0.108 0.000 1.195 39 F CB 0.361 39.416 39.000 0.092 0.000 1.099 39 F HN 0.306 nan 8.300 nan 0.000 0.548 40 H N 7.458 126.175 119.070 -0.587 0.000 3.017 40 H HA 0.139 4.694 4.556 -0.002 0.000 0.276 40 H C 0.032 174.929 175.328 -0.718 0.000 1.062 40 H CA 0.039 55.746 56.048 -0.568 0.000 1.486 40 H CB -0.068 29.361 29.762 -0.556 0.000 1.507 40 H HN 0.577 nan 8.280 nan 0.000 0.508 41 F N 1.400 120.932 119.950 -0.697 0.000 2.746 41 F HA 0.448 4.973 4.527 -0.002 0.000 0.313 41 F C -0.368 175.168 175.800 -0.439 0.000 1.095 41 F CA -0.712 56.997 58.000 -0.486 0.000 1.224 41 F CB -0.085 38.909 39.000 -0.009 0.000 1.060 41 F HN 0.428 nan 8.300 nan 0.000 0.584 42 c N 0.181 118.111 118.600 -1.116 0.000 3.306 42 c HA 0.766 5.335 4.570 -0.002 0.000 0.335 42 c C 0.606 174.447 174.090 -0.415 0.000 1.382 42 c CA -0.504 55.421 56.329 -0.674 0.000 1.254 42 c CB 1.201 43.354 42.510 -0.595 0.000 1.555 42 c HN 0.660 nan 8.230 nan 0.000 0.463 43 G N -0.355 108.363 108.800 -0.137 0.000 2.753 43 G HA2 0.861 4.820 3.960 -0.002 0.000 0.285 43 G HA3 0.861 4.820 3.960 -0.002 0.000 0.285 43 G C -0.315 174.592 174.900 0.011 0.000 1.344 43 G CA 0.107 45.243 45.100 0.060 0.000 1.050 43 G HN 1.624 nan 8.290 nan 0.000 0.532 44 G N -2.050 106.800 108.800 0.082 0.000 2.328 44 G HA2 0.487 4.446 3.960 -0.002 0.000 0.295 44 G HA3 0.487 4.446 3.960 -0.002 0.000 0.295 44 G C -1.417 173.573 174.900 0.150 0.000 1.413 44 G CA -0.287 44.867 45.100 0.089 0.000 0.817 44 G HN 0.967 nan 8.290 nan 0.000 0.546 45 S N -0.197 115.600 115.700 0.160 0.000 2.605 45 S HA 0.546 5.015 4.470 -0.002 0.000 0.308 45 S C -0.084 174.643 174.600 0.212 0.000 1.113 45 S CA -0.517 57.813 58.200 0.217 0.000 1.049 45 S CB 1.322 64.608 63.200 0.144 0.000 1.001 45 S HN 0.589 nan 8.310 nan 0.000 0.480 46 L N 3.923 125.305 121.223 0.265 0.000 2.455 46 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 46 L C 1.208 178.222 176.870 0.241 0.000 1.174 46 L CA 0.106 55.112 54.840 0.276 0.000 0.869 46 L CB 0.301 42.549 42.059 0.316 0.000 1.130 46 L HN 0.779 nan 8.230 nan 0.000 0.474 47 I N -0.133 120.579 120.570 0.237 0.000 4.139 47 I HA 0.286 4.454 4.170 -0.002 0.000 0.335 47 I C 0.423 176.682 176.117 0.237 0.000 1.327 47 I CA -0.233 61.169 61.300 0.171 0.000 1.112 47 I CB -0.107 37.949 38.000 0.092 0.000 1.058 47 I HN 0.785 nan 8.210 nan 0.000 0.396 48 N N 0.854 119.761 118.700 0.346 0.000 3.427 48 N HA 0.014 4.753 4.740 -0.002 0.000 0.313 48 N C -0.150 175.532 175.510 0.287 0.000 1.491 48 N CA -0.297 52.974 53.050 0.368 0.000 0.870 48 N CB 0.358 38.972 38.487 0.211 0.000 1.763 48 N HN 0.030 nan 8.380 nan 0.000 0.502 49 E N 0.134 120.258 120.200 -0.126 0.000 2.418 49 E HA -0.055 4.294 4.350 -0.002 0.000 0.197 49 E C 0.131 176.684 176.600 -0.078 0.000 1.026 49 E CA 1.038 57.249 56.400 -0.315 0.000 0.862 49 E CB -0.357 28.836 29.700 -0.845 0.000 0.799 49 E HN 0.435 nan 8.360 nan 0.000 0.518 50 N N -0.521 118.175 118.700 -0.007 0.000 2.322 50 N HA 0.054 4.793 4.740 -0.002 0.000 0.181 50 N C -0.631 174.748 175.510 -0.219 0.000 1.088 50 N CA 0.251 53.221 53.050 -0.134 0.000 0.885 50 N CB 0.349 38.728 38.487 -0.180 0.000 1.013 50 N HN 0.130 nan 8.380 nan 0.000 0.472 51 W N 0.717 122.052 121.300 0.059 0.000 2.839 51 W HA 0.543 5.202 4.660 -0.002 0.000 0.334 51 W C -0.759 175.820 176.519 0.099 0.000 1.064 51 W CA -0.596 56.789 57.345 0.067 0.000 1.236 51 W CB 1.450 30.927 29.460 0.029 0.000 1.405 51 W HN -0.435 nan 8.180 nan 0.000 0.478 52 V N 4.113 124.239 119.914 0.353 0.000 2.555 52 V HA 0.536 4.654 4.120 -0.002 0.000 0.302 52 V C -0.215 176.033 176.094 0.257 0.000 1.038 52 V CA -1.170 61.285 62.300 0.258 0.000 0.887 52 V CB 1.530 33.462 31.823 0.182 0.000 0.991 52 V HN 0.331 nan 8.190 nan 0.000 0.434 53 V N 2.004 122.035 119.914 0.195 0.000 2.481 53 V HA 0.858 4.976 4.120 -0.002 0.000 0.286 53 V C -0.003 176.163 176.094 0.119 0.000 1.042 53 V CA -0.127 62.273 62.300 0.166 0.000 0.928 53 V CB 1.208 33.108 31.823 0.129 0.000 0.986 53 V HN 0.902 nan 8.190 nan 0.000 0.462 54 T N 1.999 116.613 114.554 0.100 0.000 2.778 54 T HA 0.758 5.107 4.350 -0.002 0.000 0.293 54 T C -0.330 174.364 174.700 -0.011 0.000 1.144 54 T CA 0.116 62.233 62.100 0.029 0.000 1.010 54 T CB 1.827 70.696 68.868 0.002 0.000 1.325 54 T HN 1.353 nan 8.240 nan 0.000 0.515 55 A N 0.651 123.413 122.820 -0.096 0.000 2.371 55 A HA 0.685 5.003 4.320 -0.002 0.000 0.257 55 A C 1.509 178.940 177.584 -0.255 0.000 1.089 55 A CA 0.317 52.252 52.037 -0.171 0.000 0.794 55 A CB 0.040 18.856 19.000 -0.308 0.000 1.029 55 A HN 1.130 nan 8.150 nan 0.000 0.488 56 A N 1.093 123.702 122.820 -0.352 0.000 1.898 56 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 56 A C 1.784 179.100 177.584 -0.446 0.000 1.181 56 A CA 1.707 53.417 52.037 -0.544 0.000 0.620 56 A CB -1.041 17.214 19.000 -1.241 0.000 0.819 56 A HN 1.119 nan 8.150 nan 0.000 0.442 57 H N -1.628 117.229 119.070 -0.355 0.000 2.568 57 H HA -0.044 4.511 4.556 -0.002 0.000 0.281 57 H C 1.511 176.868 175.328 0.047 0.000 1.028 57 H CA 1.176 57.207 56.048 -0.027 0.000 1.199 57 H CB -0.724 29.106 29.762 0.114 0.000 1.352 57 H HN 0.405 nan 8.280 nan 0.000 0.605 58 c N 0.858 119.250 118.600 -0.346 0.000 2.456 58 c HA 0.157 4.726 4.570 -0.002 0.000 0.279 58 c C 2.020 176.193 174.090 0.138 0.000 1.427 58 c CA 0.862 57.136 56.329 -0.092 0.000 1.778 58 c CB -1.087 41.350 42.510 -0.122 0.000 1.842 58 c HN 0.919 nan 8.230 nan 0.000 0.531 59 G N 1.099 109.934 108.800 0.059 0.000 2.273 59 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.280 59 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.280 59 G C 0.054 175.001 174.900 0.077 0.000 1.047 59 G CA 0.383 45.521 45.100 0.063 0.000 0.869 59 G HN 0.448 nan 8.290 nan 0.000 0.502 60 V N 0.871 120.864 119.914 0.131 0.000 2.763 60 V HA 0.520 4.638 4.120 -0.002 0.000 0.306 60 V C 1.239 177.379 176.094 0.076 0.000 1.059 60 V CA 0.610 63.010 62.300 0.167 0.000 1.138 60 V CB 0.911 32.836 31.823 0.171 0.000 0.940 60 V HN 0.871 nan 8.190 nan 0.000 0.489 61 T N -0.216 114.375 114.554 0.061 0.000 2.927 61 T HA 0.355 4.704 4.350 -0.002 0.000 0.286 61 T C 0.846 175.561 174.700 0.025 0.000 1.040 61 T CA 0.082 62.196 62.100 0.022 0.000 1.010 61 T CB 1.542 70.409 68.868 -0.002 0.000 1.177 61 T HN 0.780 nan 8.240 nan 0.000 0.546 62 T N -1.494 113.060 114.554 0.001 0.000 3.252 62 T HA 0.146 4.495 4.350 -0.002 0.000 0.250 62 T C 1.108 175.811 174.700 0.006 0.000 1.123 62 T CA -0.079 62.020 62.100 -0.003 0.000 1.006 62 T CB -0.614 68.240 68.868 -0.023 0.000 0.992 62 T HN 0.471 nan 8.240 nan 0.000 0.547 63 S N 0.898 116.606 115.700 0.013 0.000 2.539 63 S HA 0.198 4.667 4.470 -0.002 0.000 0.221 63 S C 0.145 174.769 174.600 0.040 0.000 0.987 63 S CA -0.537 57.672 58.200 0.016 0.000 0.929 63 S CB 0.167 63.369 63.200 0.003 0.000 0.832 63 S HN 0.508 nan 8.310 nan 0.000 0.492 64 D N 1.407 121.848 120.400 0.068 0.000 2.411 64 D HA 0.408 5.047 4.640 -0.002 0.000 0.251 64 D C -0.248 176.109 176.300 0.094 0.000 1.201 64 D CA -0.169 53.908 54.000 0.128 0.000 0.996 64 D CB 1.152 42.090 40.800 0.229 0.000 1.101 64 D HN 0.038 nan 8.370 nan 0.000 0.504 65 V N 0.018 119.993 119.914 0.103 0.000 2.876 65 V HA 0.391 4.510 4.120 -0.002 0.000 0.312 65 V C -1.064 175.055 176.094 0.043 0.000 1.085 65 V CA -0.628 61.706 62.300 0.058 0.000 0.945 65 V CB 2.127 33.976 31.823 0.044 0.000 1.017 65 V HN 0.232 nan 8.190 nan 0.000 0.428 66 V N 6.665 126.598 119.914 0.031 0.000 2.383 66 V HA 0.391 4.510 4.120 -0.002 0.000 0.275 66 V C -0.061 176.047 176.094 0.023 0.000 1.036 66 V CA -0.390 61.926 62.300 0.026 0.000 0.889 66 V CB 1.509 33.358 31.823 0.044 0.000 0.985 66 V HN 0.674 nan 8.190 nan 0.000 0.459 67 V N 5.106 125.022 119.914 0.004 0.000 2.364 67 V HA 0.674 4.793 4.120 -0.002 0.000 0.272 67 V C 0.552 176.663 176.094 0.027 0.000 1.036 67 V CA -0.338 61.958 62.300 -0.007 0.000 0.880 67 V CB 1.136 32.916 31.823 -0.072 0.000 0.991 67 V HN 0.953 nan 8.190 nan 0.000 0.460 68 A N 3.601 126.452 122.820 0.051 0.000 2.324 68 A HA 0.770 5.089 4.320 -0.002 0.000 0.330 68 A C 1.052 178.677 177.584 0.069 0.000 1.165 68 A CA 0.068 52.153 52.037 0.080 0.000 0.813 68 A CB 1.052 20.118 19.000 0.110 0.000 1.197 68 A HN 1.985 nan 8.150 nan 0.000 0.484 69 G N 1.047 109.896 108.800 0.081 0.000 2.137 69 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.237 69 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.237 69 G C -0.091 174.867 174.900 0.096 0.000 1.002 69 G CA 0.432 45.574 45.100 0.069 0.000 0.702 69 G HN 0.864 nan 8.290 nan 0.000 0.515 70 E N -1.406 118.873 120.200 0.133 0.000 2.373 70 E HA 0.578 4.926 4.350 -0.002 0.000 0.263 70 E C 0.690 177.518 176.600 0.381 0.000 1.073 70 E CA -0.374 56.130 56.400 0.173 0.000 0.894 70 E CB 0.848 30.556 29.700 0.013 0.000 1.008 70 E HN 0.275 nan 8.360 nan 0.000 0.420 71 F N 0.736 120.803 119.950 0.195 0.000 2.463 71 F HA 0.166 4.692 4.527 -0.002 0.000 0.271 71 F C 0.049 176.043 175.800 0.324 0.000 0.888 71 F CA 0.026 58.163 58.000 0.228 0.000 1.149 71 F CB 0.795 39.838 39.000 0.071 0.000 1.071 71 F HN 0.316 nan 8.300 nan 0.000 0.802 72 D N 1.087 121.502 120.400 0.025 0.000 2.392 72 D HA 0.185 4.824 4.640 -0.002 0.000 0.228 72 D C 0.696 176.925 176.300 -0.117 0.000 1.074 72 D CA 0.025 53.950 54.000 -0.126 0.000 0.838 72 D CB 1.862 42.643 40.800 -0.032 0.000 1.067 72 D HN 0.189 nan 8.370 nan 0.000 0.511 73 Q N 2.084 121.739 119.800 -0.243 0.000 2.181 73 Q HA -0.037 4.302 4.340 -0.002 0.000 0.205 73 Q C 1.888 177.789 176.000 -0.165 0.000 0.980 73 Q CA 1.699 57.317 55.803 -0.308 0.000 0.862 73 Q CB -0.064 28.423 28.738 -0.418 0.000 0.905 73 Q HN 0.652 nan 8.270 nan 0.000 0.429 74 G N -0.881 107.850 108.800 -0.114 0.000 2.848 74 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.208 74 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.208 74 G C 0.287 175.166 174.900 -0.035 0.000 1.152 74 G CA 0.271 45.333 45.100 -0.063 0.000 0.789 74 G HN 0.225 nan 8.290 nan 0.000 0.531 75 S N -1.195 114.485 115.700 -0.032 0.000 2.654 75 S HA 0.562 5.031 4.470 -0.002 0.000 0.283 75 S C 1.100 175.696 174.600 -0.005 0.000 1.180 75 S CA -0.294 57.906 58.200 0.001 0.000 1.021 75 S CB 1.774 64.998 63.200 0.040 0.000 1.018 75 S HN 0.052 nan 8.310 nan 0.000 0.532 76 S N 1.438 117.141 115.700 0.005 0.000 2.619 76 S HA 0.107 4.576 4.470 -0.002 0.000 0.238 76 S C 1.906 176.510 174.600 0.007 0.000 1.068 76 S CA -0.156 58.045 58.200 0.002 0.000 0.926 76 S CB -0.068 63.133 63.200 0.001 0.000 0.864 76 S HN 0.599 nan 8.310 nan 0.000 0.493 77 S N 2.023 117.731 115.700 0.014 0.000 2.353 77 S HA -0.079 4.390 4.470 -0.002 0.000 0.222 77 S C 0.524 175.134 174.600 0.016 0.000 1.035 77 S CA 1.036 59.245 58.200 0.015 0.000 1.025 77 S CB -0.346 62.866 63.200 0.020 0.000 0.902 77 S HN 0.571 nan 8.310 nan 0.000 0.440 78 E N 1.922 122.137 120.200 0.025 0.000 2.765 78 E HA -0.089 4.259 4.350 -0.002 0.000 0.256 78 E C -0.044 176.568 176.600 0.020 0.000 0.935 78 E CA 0.329 56.747 56.400 0.031 0.000 0.954 78 E CB 0.189 29.920 29.700 0.051 0.000 0.908 78 E HN 0.208 nan 8.360 nan 0.000 0.500 79 K N 5.734 126.146 120.400 0.019 0.000 2.183 79 K HA 0.136 4.454 4.320 -0.002 0.000 0.272 79 K C 0.016 176.629 176.600 0.022 0.000 1.113 79 K CA -0.178 56.119 56.287 0.016 0.000 0.949 79 K CB -0.247 32.261 32.500 0.013 0.000 1.365 79 K HN 0.475 nan 8.250 nan 0.000 0.420 80 I N -0.563 120.018 120.570 0.019 0.000 3.204 80 I HA 0.365 4.534 4.170 -0.002 0.000 0.313 80 I C -0.774 175.358 176.117 0.025 0.000 1.082 80 I CA -1.112 60.202 61.300 0.022 0.000 1.033 80 I CB 1.384 39.388 38.000 0.008 0.000 1.304 80 I HN 0.380 nan 8.210 nan 0.000 0.536 81 Q N 1.508 121.327 119.800 0.032 0.000 2.321 81 Q HA 0.452 4.791 4.340 -0.002 0.000 0.270 81 Q C -1.442 174.575 176.000 0.028 0.000 1.032 81 Q CA -0.809 55.015 55.803 0.036 0.000 0.784 81 Q CB 2.697 31.470 28.738 0.058 0.000 1.264 81 Q HN 0.481 nan 8.270 nan 0.000 0.448 82 K N 3.402 123.814 120.400 0.020 0.000 2.334 82 K HA 0.434 4.753 4.320 -0.002 0.000 0.265 82 K C -1.038 175.573 176.600 0.018 0.000 1.039 82 K CA -0.274 56.022 56.287 0.015 0.000 0.920 82 K CB 0.784 33.289 32.500 0.008 0.000 1.160 82 K HN 0.402 nan 8.250 nan 0.000 0.451 83 L N 3.374 124.610 121.223 0.022 0.000 2.322 83 L HA 0.413 4.751 4.340 -0.002 0.000 0.281 83 L C 0.124 177.002 176.870 0.013 0.000 1.014 83 L CA -0.910 53.940 54.840 0.018 0.000 0.815 83 L CB 1.315 43.390 42.059 0.026 0.000 1.247 83 L HN 0.283 nan 8.230 nan 0.000 0.421 84 K N 3.296 123.698 120.400 0.003 0.000 2.237 84 K HA 0.461 4.780 4.320 -0.002 0.000 0.270 84 K C -0.643 175.948 176.600 -0.014 0.000 1.015 84 K CA -0.297 55.989 56.287 -0.001 0.000 0.949 84 K CB 1.269 33.766 32.500 -0.006 0.000 0.976 84 K HN 0.440 nan 8.250 nan 0.000 0.472 85 I N 2.194 122.758 120.570 -0.010 0.000 2.321 85 I HA 0.077 4.246 4.170 -0.002 0.000 0.291 85 I C 0.977 177.069 176.117 -0.041 0.000 0.998 85 I CA -0.104 61.182 61.300 -0.023 0.000 1.227 85 I CB 1.723 39.725 38.000 0.003 0.000 1.368 85 I HN 0.767 nan 8.210 nan 0.000 0.466 86 A N 6.388 129.167 122.820 -0.068 0.000 1.878 86 A HA 0.170 4.489 4.320 -0.002 0.000 0.213 86 A C 0.937 178.478 177.584 -0.071 0.000 1.192 86 A CA 1.114 53.111 52.037 -0.066 0.000 0.619 86 A CB 0.267 19.217 19.000 -0.083 0.000 0.837 86 A HN 0.633 nan 8.150 nan 0.000 0.446 87 K N -0.307 120.042 120.400 -0.085 0.000 2.543 87 K HA 0.495 4.814 4.320 -0.002 0.000 0.255 87 K C -2.006 174.483 176.600 -0.185 0.000 0.934 87 K CA -0.393 55.791 56.287 -0.170 0.000 0.810 87 K CB 2.565 34.986 32.500 -0.131 0.000 1.315 87 K HN 0.004 nan 8.250 nan 0.000 0.433 88 V N 4.046 123.790 119.914 -0.284 0.000 2.347 88 V HA 0.442 4.561 4.120 -0.002 0.000 0.280 88 V C -0.755 175.162 176.094 -0.294 0.000 1.021 88 V CA -0.691 61.533 62.300 -0.127 0.000 0.847 88 V CB 0.413 32.214 31.823 -0.036 0.000 0.990 88 V HN 0.510 nan 8.190 nan 0.000 0.444 89 F N 3.738 123.820 119.950 0.220 0.000 2.308 89 F HA 0.461 4.987 4.527 -0.002 0.000 0.370 89 F C 0.468 176.490 175.800 0.369 0.000 1.100 89 F CA -0.587 57.591 58.000 0.298 0.000 1.108 89 F CB 1.114 40.306 39.000 0.320 0.000 1.293 89 F HN 0.349 nan 8.300 nan 0.000 0.478 90 K N 3.031 123.638 120.400 0.345 0.000 2.234 90 K HA 0.114 4.432 4.320 -0.002 0.000 0.282 90 K C 0.261 176.966 176.600 0.175 0.000 1.039 90 K CA -0.593 55.814 56.287 0.200 0.000 0.928 90 K CB 0.579 33.140 32.500 0.101 0.000 1.039 90 K HN 0.518 nan 8.250 nan 0.000 0.470 91 N N 2.502 121.063 118.700 -0.231 0.000 2.414 91 N HA -0.095 4.643 4.740 -0.002 0.000 0.268 91 N C 0.830 176.236 175.510 -0.174 0.000 1.286 91 N CA 0.386 53.037 53.050 -0.665 0.000 0.896 91 N CB 0.848 38.718 38.487 -1.029 0.000 1.093 91 N HN 0.750 nan 8.380 nan 0.000 0.480 92 S N 3.757 119.436 115.700 -0.036 0.000 2.440 92 S HA -0.141 4.327 4.470 -0.002 0.000 0.240 92 S C 1.057 175.666 174.600 0.014 0.000 1.014 92 S CA 1.069 59.300 58.200 0.052 0.000 0.980 92 S CB -0.021 63.246 63.200 0.113 0.000 0.775 92 S HN 0.641 nan 8.310 nan 0.000 0.499 93 K N 0.165 120.538 120.400 -0.045 0.000 2.437 93 K HA 0.177 4.496 4.320 -0.002 0.000 0.198 93 K C -0.321 176.287 176.600 0.013 0.000 1.024 93 K CA -0.395 55.879 56.287 -0.022 0.000 1.148 93 K CB -0.042 32.433 32.500 -0.040 0.000 0.860 93 K HN 0.453 nan 8.250 nan 0.000 0.515 94 Y N 2.671 122.908 120.300 -0.104 0.000 2.677 94 Y HA -0.040 4.509 4.550 -0.002 0.000 0.335 94 Y C -0.066 175.813 175.900 -0.035 0.000 1.162 94 Y CA -0.614 57.445 58.100 -0.069 0.000 1.483 94 Y CB -0.039 38.383 38.460 -0.062 0.000 1.209 94 Y HN -0.015 nan 8.280 nan 0.000 0.528 95 N N 3.911 122.336 118.700 -0.458 0.000 2.589 95 N HA 0.016 4.754 4.740 -0.002 0.000 0.232 95 N C 0.643 175.666 175.510 -0.812 0.000 1.015 95 N CA 0.415 53.153 53.050 -0.520 0.000 0.931 95 N CB 0.907 39.260 38.487 -0.222 0.000 1.150 95 N HN 0.761 nan 8.380 nan 0.000 0.512 96 S N 2.810 117.953 115.700 -0.927 0.000 2.507 96 S HA -0.094 4.375 4.470 -0.002 0.000 0.235 96 S C 1.613 176.038 174.600 -0.291 0.000 0.988 96 S CA 0.367 58.200 58.200 -0.612 0.000 0.944 96 S CB 0.031 63.039 63.200 -0.320 0.000 0.762 96 S HN 0.421 nan 8.310 nan 0.000 0.526 97 L N 2.355 123.420 121.223 -0.263 0.000 2.102 97 L HA 0.129 4.468 4.340 -0.002 0.000 0.202 97 L C 2.748 179.505 176.870 -0.189 0.000 1.076 97 L CA 2.145 56.874 54.840 -0.185 0.000 0.761 97 L CB -1.057 40.916 42.059 -0.143 0.000 0.921 97 L HN 0.665 nan 8.230 nan 0.000 0.444 98 T N -4.038 110.412 114.554 -0.174 0.000 3.086 98 T HA 0.160 4.509 4.350 -0.002 0.000 0.250 98 T C 1.149 175.795 174.700 -0.089 0.000 1.074 98 T CA 0.038 62.061 62.100 -0.128 0.000 0.988 98 T CB -0.301 68.528 68.868 -0.065 0.000 0.988 98 T HN 0.234 nan 8.240 nan 0.000 0.530 99 I N 0.776 121.295 120.570 -0.086 0.000 6.151 99 I HA -0.277 3.892 4.170 -0.002 0.000 0.126 99 I C 0.328 176.586 176.117 0.235 0.000 1.812 99 I CA 0.281 61.653 61.300 0.119 0.000 2.108 99 I CB -2.426 35.614 38.000 0.067 0.000 3.427 99 I HN 0.538 nan 8.210 nan 0.000 0.191 100 N N 2.101 120.881 118.700 0.132 0.000 2.493 100 N HA 0.182 4.921 4.740 -0.002 0.000 0.275 100 N C 0.593 176.205 175.510 0.170 0.000 1.186 100 N CA -0.316 52.816 53.050 0.137 0.000 0.978 100 N CB 0.525 39.052 38.487 0.068 0.000 1.184 100 N HN 0.272 nan 8.380 nan 0.000 0.487 101 N N 1.482 120.246 118.700 0.108 0.000 2.758 101 N HA -0.193 4.545 4.740 -0.002 0.000 0.248 101 N C -1.338 174.201 175.510 0.049 0.000 1.076 101 N CA 0.689 53.767 53.050 0.047 0.000 0.696 101 N CB -1.220 37.275 38.487 0.013 0.000 0.979 101 N HN 0.641 nan 8.380 nan 0.000 0.550 102 D N 1.110 121.553 120.400 0.073 0.000 2.608 102 D HA 0.369 5.008 4.640 -0.002 0.000 0.224 102 D C -0.053 176.184 176.300 -0.105 0.000 1.123 102 D CA 0.073 54.069 54.000 -0.007 0.000 1.030 102 D CB -0.180 40.717 40.800 0.162 0.000 1.093 102 D HN 0.457 nan 8.370 nan 0.000 0.497 103 I N 1.060 121.508 120.570 -0.204 0.000 2.607 103 I HA 0.317 4.485 4.170 -0.002 0.000 0.290 103 I C -1.122 174.908 176.117 -0.145 0.000 1.129 103 I CA -0.358 60.858 61.300 -0.141 0.000 1.042 103 I CB 2.055 40.012 38.000 -0.071 0.000 1.242 103 I HN -0.070 nan 8.210 nan 0.000 0.421 104 T N 7.335 121.910 114.554 0.035 0.000 2.863 104 T HA 0.573 4.921 4.350 -0.002 0.000 0.285 104 T C -0.630 174.277 174.700 0.346 0.000 1.009 104 T CA -0.456 61.766 62.100 0.203 0.000 0.989 104 T CB 1.770 70.692 68.868 0.090 0.000 1.004 104 T HN 0.339 nan 8.240 nan 0.000 0.455 105 L N 3.133 124.664 121.223 0.514 0.000 2.325 105 L HA 0.642 4.981 4.340 -0.002 0.000 0.278 105 L C -0.871 176.321 176.870 0.536 0.000 1.023 105 L CA -0.912 54.231 54.840 0.506 0.000 0.811 105 L CB 1.257 43.588 42.059 0.453 0.000 1.249 105 L HN 0.368 nan 8.230 nan 0.000 0.431 106 L N 3.123 124.615 121.223 0.448 0.000 2.356 106 L HA 0.501 4.840 4.340 -0.002 0.000 0.277 106 L C -0.542 176.376 176.870 0.080 0.000 0.996 106 L CA -0.741 54.261 54.840 0.271 0.000 0.822 106 L CB 1.952 44.099 42.059 0.146 0.000 1.256 106 L HN 0.431 nan 8.230 nan 0.000 0.413 107 K N 3.832 124.101 120.400 -0.218 0.000 2.213 107 K HA 0.580 4.898 4.320 -0.002 0.000 0.270 107 K C -0.932 175.457 176.600 -0.353 0.000 1.002 107 K CA -0.329 55.496 56.287 -0.769 0.000 0.868 107 K CB 0.967 32.838 32.500 -1.048 0.000 1.093 107 K HN 0.506 nan 8.250 nan 0.000 0.454 108 L N 3.328 124.358 121.223 -0.322 0.000 2.395 108 L HA 0.163 4.502 4.340 -0.002 0.000 0.269 108 L C 1.401 178.186 176.870 -0.142 0.000 1.133 108 L CA -0.276 54.468 54.840 -0.160 0.000 0.812 108 L CB 1.488 43.483 42.059 -0.107 0.000 1.125 108 L HN 0.977 nan 8.230 nan 0.000 0.452 109 S N -0.048 115.600 115.700 -0.087 0.000 2.470 109 S HA -0.049 4.419 4.470 -0.002 0.000 0.225 109 S C 0.755 175.318 174.600 -0.061 0.000 1.006 109 S CA 0.445 58.602 58.200 -0.072 0.000 0.934 109 S CB 0.105 63.277 63.200 -0.047 0.000 0.778 109 S HN 0.747 nan 8.310 nan 0.000 0.517 110 T N 1.093 115.615 114.554 -0.053 0.000 2.824 110 T HA 0.697 5.046 4.350 -0.002 0.000 0.282 110 T C -0.409 174.263 174.700 -0.046 0.000 0.993 110 T CA -0.380 61.694 62.100 -0.043 0.000 0.967 110 T CB 1.275 70.129 68.868 -0.022 0.000 0.960 110 T HN 0.477 nan 8.240 nan 0.000 0.441 111 A N 3.731 126.518 122.820 -0.056 0.000 2.488 111 A HA 0.654 4.973 4.320 -0.002 0.000 0.249 111 A C 1.011 178.570 177.584 -0.042 0.000 1.083 111 A CA -0.082 51.913 52.037 -0.069 0.000 0.768 111 A CB -0.445 18.498 19.000 -0.094 0.000 1.017 111 A HN 1.444 nan 8.150 nan 0.000 0.496 112 A N 2.513 125.319 122.820 -0.024 0.000 2.540 112 A HA 0.424 4.743 4.320 -0.002 0.000 0.239 112 A C 0.847 178.431 177.584 -0.000 0.000 1.061 112 A CA 0.698 52.767 52.037 0.053 0.000 0.758 112 A CB -0.013 19.112 19.000 0.208 0.000 0.991 112 A HN 1.558 nan 8.150 nan 0.000 0.502 113 S N 3.052 118.812 115.700 0.100 0.000 2.543 113 S HA 0.505 4.974 4.470 -0.002 0.000 0.299 113 S C -0.565 174.185 174.600 0.250 0.000 1.125 113 S CA -0.632 57.627 58.200 0.098 0.000 1.098 113 S CB -0.746 62.493 63.200 0.064 0.000 1.063 113 S HN 0.383 nan 8.310 nan 0.000 0.493 114 F N 3.777 123.753 119.950 0.043 0.000 2.538 114 F HA 0.375 4.901 4.527 -0.002 0.000 0.371 114 F C 1.389 177.213 175.800 0.039 0.000 1.087 114 F CA -0.567 57.464 58.000 0.051 0.000 1.250 114 F CB 0.606 39.643 39.000 0.063 0.000 1.110 114 F HN 0.715 nan 8.300 nan 0.000 0.570 115 S N 2.375 118.185 115.700 0.184 0.000 3.121 115 S HA 0.297 4.765 4.470 -0.002 0.000 0.324 115 S C 0.611 175.229 174.600 0.030 0.000 1.192 115 S CA -0.669 57.585 58.200 0.091 0.000 0.937 115 S CB 1.370 64.611 63.200 0.068 0.000 1.336 115 S HN 0.486 nan 8.310 nan 0.000 0.664 116 Q N 0.436 120.238 119.800 0.003 0.000 2.167 116 Q HA -0.002 4.336 4.340 -0.002 0.000 0.202 116 Q C 1.662 177.622 176.000 -0.066 0.000 0.970 116 Q CA 1.876 57.661 55.803 -0.030 0.000 0.855 116 Q CB -0.266 28.450 28.738 -0.038 0.000 0.911 116 Q HN 0.909 nan 8.270 nan 0.000 0.438 117 T N -3.877 110.644 114.554 -0.055 0.000 3.040 117 T HA 0.241 4.589 4.350 -0.002 0.000 0.250 117 T C 0.226 174.876 174.700 -0.084 0.000 1.058 117 T CA -0.294 61.759 62.100 -0.080 0.000 0.988 117 T CB 0.570 69.406 68.868 -0.053 0.000 0.993 117 T HN -0.124 nan 8.240 nan 0.000 0.519 118 V N 2.454 122.321 119.914 -0.078 0.000 2.482 118 V HA 0.764 4.882 4.120 -0.002 0.000 0.295 118 V C -0.454 175.387 176.094 -0.421 0.000 1.026 118 V CA -0.542 61.686 62.300 -0.120 0.000 0.856 118 V CB 1.369 33.217 31.823 0.041 0.000 1.001 118 V HN 0.684 nan 8.190 nan 0.000 0.424 119 S N 3.204 118.537 115.700 -0.610 0.000 2.703 119 S HA 0.921 5.390 4.470 -0.002 0.000 0.273 119 S C -0.489 173.826 174.600 -0.476 0.000 1.178 119 S CA -0.324 57.225 58.200 -1.084 0.000 0.838 119 S CB 1.664 64.623 63.200 -0.400 0.000 1.178 119 S HN 1.400 nan 8.310 nan 0.000 0.494 120 A N 0.207 122.880 122.820 -0.245 0.000 2.286 120 A HA 0.797 5.116 4.320 -0.002 0.000 0.286 120 A C 0.049 177.673 177.584 0.066 0.000 1.097 120 A CA -0.681 51.411 52.037 0.092 0.000 0.821 120 A CB 0.792 19.912 19.000 0.200 0.000 1.076 120 A HN 1.195 nan 8.150 nan 0.000 0.490 121 V N 0.308 120.100 119.914 -0.203 0.000 2.997 121 V HA 0.348 4.467 4.120 -0.002 0.000 0.311 121 V C 0.085 176.006 176.094 -0.288 0.000 1.066 121 V CA -0.548 61.341 62.300 -0.684 0.000 1.039 121 V CB 1.335 32.496 31.823 -1.102 0.000 1.081 121 V HN 1.025 nan 8.190 nan 0.000 0.467 122 c N 4.524 122.976 118.600 -0.247 0.000 2.405 122 c HA 0.516 5.085 4.570 -0.002 0.000 0.365 122 c C 0.114 174.149 174.090 -0.091 0.000 1.233 122 c CA -0.881 55.385 56.329 -0.106 0.000 2.230 122 c CB 0.095 42.573 42.510 -0.055 0.000 2.443 122 c HN 0.675 nan 8.230 nan 0.000 0.556 123 L N 4.663 125.857 121.223 -0.048 0.000 2.307 123 L HA 0.399 4.738 4.340 -0.002 0.000 0.282 123 L C -1.699 175.175 176.870 0.007 0.000 1.051 123 L CA -1.219 53.604 54.840 -0.028 0.000 0.804 123 L CB 1.171 43.212 42.059 -0.030 0.000 1.197 123 L HN 0.494 nan 8.230 nan 0.000 0.431 124 P HA 0.169 nan 4.420 nan 0.000 0.275 124 P C -0.716 176.622 177.300 0.063 0.000 1.266 124 P CA -0.488 62.675 63.100 0.106 0.000 0.793 124 P CB 0.658 32.477 31.700 0.197 0.000 1.074 125 S N -0.701 115.035 115.700 0.059 0.000 2.646 125 S HA 0.391 4.860 4.470 -0.002 0.000 0.276 125 S C 1.486 176.112 174.600 0.044 0.000 1.222 125 S CA -0.052 58.166 58.200 0.030 0.000 1.014 125 S CB 1.069 64.272 63.200 0.004 0.000 0.991 125 S HN 0.550 nan 8.310 nan 0.000 0.533 126 A N 1.571 124.409 122.820 0.031 0.000 2.131 126 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 126 A C 2.061 179.661 177.584 0.027 0.000 1.158 126 A CA 1.864 53.922 52.037 0.035 0.000 0.665 126 A CB -0.716 18.302 19.000 0.029 0.000 0.795 126 A HN 0.819 nan 8.150 nan 0.000 0.460 127 S N -0.831 114.875 115.700 0.010 0.000 2.517 127 S HA 0.071 4.540 4.470 -0.002 0.000 0.214 127 S C -0.051 174.528 174.600 -0.036 0.000 0.991 127 S CA -0.189 58.005 58.200 -0.010 0.000 0.906 127 S CB -0.199 62.988 63.200 -0.021 0.000 0.789 127 S HN 0.352 nan 8.310 nan 0.000 0.513 128 D N 3.126 123.503 120.400 -0.038 0.000 2.458 128 D HA 0.317 4.956 4.640 -0.002 0.000 0.243 128 D C -0.719 175.475 176.300 -0.176 0.000 1.146 128 D CA 0.567 54.477 54.000 -0.150 0.000 0.877 128 D CB 0.789 41.510 40.800 -0.132 0.000 1.176 128 D HN 0.347 nan 8.370 nan 0.000 0.461 129 D N 1.450 121.670 120.400 -0.299 0.000 2.303 129 D HA 0.238 4.877 4.640 -0.002 0.000 0.236 129 D C -1.233 174.834 176.300 -0.388 0.000 1.068 129 D CA -0.564 53.314 54.000 -0.204 0.000 0.830 129 D CB 0.277 41.007 40.800 -0.118 0.000 1.109 129 D HN 0.092 nan 8.370 nan 0.000 0.496 130 F N 2.832 122.773 119.950 -0.016 0.000 2.311 130 F HA 0.523 5.049 4.527 -0.002 0.000 0.371 130 F C 0.909 176.700 175.800 -0.015 0.000 1.083 130 F CA -0.912 57.076 58.000 -0.019 0.000 1.113 130 F CB 1.145 40.129 39.000 -0.026 0.000 1.349 130 F HN 0.362 nan 8.300 nan 0.000 0.470 131 A N 2.203 125.083 122.820 0.100 0.000 2.406 131 A HA 0.612 4.931 4.320 -0.002 0.000 0.243 131 A C 0.433 178.060 177.584 0.072 0.000 1.082 131 A CA -0.266 51.809 52.037 0.063 0.000 0.786 131 A CB 0.077 19.094 19.000 0.028 0.000 1.029 131 A HN 0.845 nan 8.150 nan 0.000 0.495 132 A N 0.177 123.030 122.820 0.055 0.000 2.548 132 A HA 0.468 4.787 4.320 -0.002 0.000 0.247 132 A C 1.551 179.160 177.584 0.041 0.000 1.067 132 A CA 0.922 52.987 52.037 0.048 0.000 0.757 132 A CB -0.916 18.111 19.000 0.044 0.000 0.996 132 A HN 2.737 nan 8.150 nan 0.000 0.504 133 G N 2.051 110.874 108.800 0.038 0.000 2.195 133 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.224 133 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.224 133 G C 0.407 175.328 174.900 0.035 0.000 0.990 133 G CA 0.211 45.331 45.100 0.033 0.000 0.639 133 G HN 1.202 nan 8.290 nan 0.000 0.514 134 T N 2.559 117.140 114.554 0.045 0.000 2.888 134 T HA 0.458 4.806 4.350 -0.002 0.000 0.301 134 T C 0.507 175.231 174.700 0.039 0.000 1.001 134 T CA 0.914 63.047 62.100 0.056 0.000 1.147 134 T CB 1.226 70.155 68.868 0.102 0.000 0.931 134 T HN 0.229 nan 8.240 nan 0.000 0.541 135 T N 3.973 118.553 114.554 0.044 0.000 2.749 135 T HA 0.437 4.785 4.350 -0.002 0.000 0.295 135 T C 0.099 174.839 174.700 0.067 0.000 0.936 135 T CA -0.498 61.629 62.100 0.044 0.000 1.060 135 T CB -0.033 68.867 68.868 0.054 0.000 0.904 135 T HN 0.705 nan 8.240 nan 0.000 0.500 136 c N 2.658 121.280 118.600 0.038 0.000 3.044 136 c HA 0.813 5.382 4.570 -0.002 0.000 0.315 136 c C -0.182 173.902 174.090 -0.011 0.000 1.320 136 c CA -0.772 55.584 56.329 0.045 0.000 1.582 136 c CB 1.856 44.321 42.510 -0.076 0.000 2.039 136 c HN 0.626 nan 8.230 nan 0.000 0.466 137 V N 0.816 120.695 119.914 -0.058 0.000 2.680 137 V HA 0.722 4.840 4.120 -0.002 0.000 0.309 137 V C -0.047 175.864 176.094 -0.305 0.000 1.052 137 V CA -0.129 62.056 62.300 -0.192 0.000 0.908 137 V CB 1.969 33.596 31.823 -0.326 0.000 1.001 137 V HN 0.954 nan 8.190 nan 0.000 0.431 138 T N 2.794 117.175 114.554 -0.288 0.000 2.841 138 T HA 0.718 5.067 4.350 -0.002 0.000 0.283 138 T C -0.272 174.202 174.700 -0.377 0.000 1.000 138 T CA -0.164 61.764 62.100 -0.287 0.000 0.977 138 T CB 1.325 70.124 68.868 -0.114 0.000 0.979 138 T HN 1.020 nan 8.240 nan 0.000 0.446 139 T N 0.899 115.185 114.554 -0.446 0.000 2.930 139 T HA 0.961 5.309 4.350 -0.002 0.000 0.290 139 T C 0.222 174.701 174.700 -0.369 0.000 1.052 139 T CA -0.253 61.542 62.100 -0.508 0.000 1.017 139 T CB 1.687 70.056 68.868 -0.831 0.000 1.137 139 T HN 1.176 nan 8.240 nan 0.000 0.511 140 G N -0.706 107.825 108.800 -0.449 0.000 2.341 140 G HA2 0.268 4.227 3.960 -0.002 0.000 0.293 140 G HA3 0.268 4.227 3.960 -0.002 0.000 0.293 140 G C -1.255 173.395 174.900 -0.417 0.000 1.298 140 G CA -0.824 44.027 45.100 -0.416 0.000 0.868 140 G HN 0.718 nan 8.290 nan 0.000 0.540 141 W N 1.320 122.563 121.300 -0.095 0.000 3.151 141 W HA 0.315 4.973 4.660 -0.002 0.000 0.424 141 W C 1.579 178.052 176.519 -0.077 0.000 1.012 141 W CA 0.043 57.308 57.345 -0.134 0.000 2.018 141 W CB 0.549 29.839 29.460 -0.284 0.000 1.087 141 W HN 0.890 nan 8.180 nan 0.000 0.740 142 G N 1.361 110.206 108.800 0.076 0.000 2.469 142 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.219 142 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.219 142 G C 1.406 176.130 174.900 -0.294 0.000 1.150 142 G CA 0.698 45.778 45.100 -0.035 0.000 0.763 142 G HN 0.210 nan 8.290 nan 0.000 0.561 143 L N -0.284 120.765 121.223 -0.290 0.000 2.465 143 L HA 0.155 4.494 4.340 -0.002 0.000 0.224 143 L C 1.328 177.864 176.870 -0.557 0.000 1.145 143 L CA 0.481 55.034 54.840 -0.477 0.000 0.834 143 L CB -0.023 41.909 42.059 -0.212 0.000 0.944 143 L HN 0.189 nan 8.230 nan 0.000 0.451 144 T N -1.215 113.151 114.554 -0.314 0.000 2.896 144 T HA 0.549 4.898 4.350 -0.002 0.000 0.297 144 T C -0.032 174.657 174.700 -0.019 0.000 1.108 144 T CA -0.224 61.772 62.100 -0.173 0.000 1.004 144 T CB 1.454 70.287 68.868 -0.057 0.000 1.159 144 T HN 0.383 nan 8.240 nan 0.000 0.499 145 R N 0.638 121.195 120.500 0.096 0.000 2.082 145 R HA -0.082 4.257 4.340 -0.002 0.000 0.449 145 R C -0.565 175.908 176.300 0.289 0.000 0.355 145 R CA 0.564 56.781 56.100 0.195 0.000 1.374 145 R CB -2.757 27.686 30.300 0.238 0.000 1.993 145 R HN 0.618 nan 8.270 nan 0.000 0.268 146 Y N 1.233 121.587 120.300 0.089 0.000 2.017 146 Y HA -0.021 4.528 4.550 -0.002 0.000 0.207 146 Y C 1.109 177.045 175.900 0.060 0.000 0.649 146 Y CA 1.040 59.184 58.100 0.073 0.000 0.852 146 Y CB -0.118 38.380 38.460 0.064 0.000 0.858 146 Y HN 0.240 nan 8.280 nan 0.000 0.766 147 T N -0.152 114.535 114.554 0.221 0.000 2.907 147 T HA 0.187 4.535 4.350 -0.002 0.000 0.292 147 T C -0.761 173.996 174.700 0.095 0.000 1.043 147 T CA -0.470 61.689 62.100 0.099 0.000 1.003 147 T CB 1.018 69.904 68.868 0.030 0.000 1.084 147 T HN 0.532 nan 8.240 nan 0.000 0.483 148 N N 1.486 120.224 118.700 0.064 0.000 2.702 148 N HA -0.123 4.616 4.740 -0.002 0.000 0.261 148 N C -0.347 175.199 175.510 0.059 0.000 0.965 148 N CA 1.468 54.549 53.050 0.053 0.000 0.795 148 N CB -1.221 37.291 38.487 0.042 0.000 0.909 148 N HN 1.136 nan 8.380 nan 0.000 0.546 149 A N -1.151 121.709 122.820 0.067 0.000 2.908 149 A HA 0.475 4.793 4.320 -0.002 0.000 0.272 149 A C -0.213 177.413 177.584 0.070 0.000 1.010 149 A CA 0.063 52.136 52.037 0.061 0.000 0.545 149 A CB -0.191 18.842 19.000 0.055 0.000 1.617 149 A HN 0.291 nan 8.150 nan 0.000 0.770 150 N N -2.071 116.664 118.700 0.059 0.000 2.996 150 N HA 0.357 5.095 4.740 -0.002 0.000 0.319 150 N C -0.359 175.172 175.510 0.035 0.000 1.045 150 N CA 1.284 54.367 53.050 0.055 0.000 1.512 150 N CB 0.535 39.050 38.487 0.047 0.000 0.896 150 N HN 1.407 nan 8.380 nan 0.000 1.366 151 T N 1.829 116.397 114.554 0.024 0.000 0.541 151 T HA -0.090 4.259 4.350 -0.002 0.000 0.774 151 T C -2.846 171.854 174.700 -0.001 0.000 0.992 151 T CA -0.377 61.731 62.100 0.013 0.000 4.077 151 T CB -0.744 68.132 68.868 0.014 0.000 2.303 151 T HN 0.250 nan 8.240 nan 0.000 0.398 152 P HA 0.277 nan 4.420 nan 0.000 0.266 152 P C -0.577 176.697 177.300 -0.043 0.000 1.193 152 P CA 0.180 63.264 63.100 -0.026 0.000 0.770 152 P CB 0.322 32.008 31.700 -0.023 0.000 0.836 153 D N 2.042 122.402 120.400 -0.065 0.000 2.456 153 D HA 0.198 4.837 4.640 -0.002 0.000 0.287 153 D C -0.469 175.824 176.300 -0.012 0.000 1.186 153 D CA -0.417 53.556 54.000 -0.045 0.000 0.916 153 D CB 0.081 40.832 40.800 -0.080 0.000 1.029 153 D HN 0.183 nan 8.370 nan 0.000 0.498 154 R N 1.244 121.676 120.500 -0.114 0.000 2.589 154 R HA 0.436 4.775 4.340 -0.002 0.000 0.293 154 R C -0.339 175.705 176.300 -0.426 0.000 0.963 154 R CA -1.262 54.573 56.100 -0.441 0.000 0.905 154 R CB 1.941 31.880 30.300 -0.601 0.000 1.144 154 R HN 0.192 nan 8.270 nan 0.000 0.459 155 L N 3.149 123.973 121.223 -0.665 0.000 2.615 155 L HA -0.029 4.310 4.340 -0.002 0.000 0.271 155 L C -0.414 176.229 176.870 -0.377 0.000 1.183 155 L CA 0.966 55.334 54.840 -0.788 0.000 0.933 155 L CB 0.206 41.882 42.059 -0.638 0.000 1.199 155 L HN 0.435 nan 8.230 nan 0.000 0.487 156 Q N 4.678 124.253 119.800 -0.376 0.000 2.204 156 Q HA 0.461 4.800 4.340 -0.002 0.000 0.254 156 Q C -0.875 174.995 176.000 -0.216 0.000 0.981 156 Q CA -0.516 55.166 55.803 -0.202 0.000 0.897 156 Q CB 1.814 30.455 28.738 -0.162 0.000 1.273 156 Q HN 0.752 nan 8.270 nan 0.000 0.464 157 Q N -0.989 118.734 119.800 -0.129 0.000 2.389 157 Q HA 0.870 5.209 4.340 -0.002 0.000 0.277 157 Q C -1.747 174.195 176.000 -0.096 0.000 1.082 157 Q CA -1.116 54.599 55.803 -0.148 0.000 0.810 157 Q CB 2.281 31.016 28.738 -0.005 0.000 1.374 157 Q HN 0.536 nan 8.270 nan 0.000 0.422 158 A N 1.387 124.132 122.820 -0.125 0.000 2.486 158 A HA 0.694 5.012 4.320 -0.002 0.000 0.300 158 A C -1.126 176.423 177.584 -0.059 0.000 1.048 158 A CA -0.742 51.256 52.037 -0.065 0.000 0.696 158 A CB 2.346 21.316 19.000 -0.050 0.000 1.278 158 A HN 0.613 nan 8.150 nan 0.000 0.405 159 S N 1.354 117.047 115.700 -0.011 0.000 2.429 159 S HA 0.668 5.136 4.470 -0.002 0.000 0.302 159 S C -0.387 174.214 174.600 0.001 0.000 1.115 159 S CA -0.449 57.757 58.200 0.011 0.000 1.095 159 S CB 0.243 63.473 63.200 0.050 0.000 0.987 159 S HN 0.980 nan 8.310 nan 0.000 0.474 160 L N 1.428 122.642 121.223 -0.014 0.000 2.445 160 L HA 0.826 5.164 4.340 -0.002 0.000 0.262 160 L C -3.175 173.679 176.870 -0.027 0.000 0.974 160 L CA -2.695 52.133 54.840 -0.021 0.000 0.822 160 L CB 2.482 44.524 42.059 -0.028 0.000 1.339 160 L HN 0.256 nan 8.230 nan 0.000 0.409 161 P HA 0.331 nan 4.420 nan 0.000 0.285 161 P C -0.580 176.705 177.300 -0.025 0.000 1.259 161 P CA -0.316 62.780 63.100 -0.007 0.000 0.794 161 P CB 1.276 32.981 31.700 0.010 0.000 0.940 162 L N 2.972 124.181 121.223 -0.025 0.000 2.490 162 L HA 0.133 4.471 4.340 -0.002 0.000 0.274 162 L C 0.885 177.762 176.870 0.013 0.000 1.201 162 L CA 0.080 54.907 54.840 -0.022 0.000 0.869 162 L CB -0.334 41.723 42.059 -0.004 0.000 1.123 162 L HN 0.224 nan 8.230 nan 0.000 0.484 163 L N 1.844 123.080 121.223 0.023 0.000 2.365 163 L HA 0.428 4.767 4.340 -0.002 0.000 0.267 163 L C 0.645 177.550 176.870 0.059 0.000 1.033 163 L CA -0.603 54.269 54.840 0.052 0.000 0.802 163 L CB 1.805 43.908 42.059 0.073 0.000 1.267 163 L HN 0.725 nan 8.230 nan 0.000 0.457 164 S N -1.033 114.709 115.700 0.069 0.000 2.645 164 S HA 0.157 4.625 4.470 -0.002 0.000 0.266 164 S C 0.504 175.153 174.600 0.082 0.000 1.258 164 S CA -0.621 57.620 58.200 0.067 0.000 0.990 164 S CB 0.863 64.100 63.200 0.061 0.000 0.967 164 S HN 0.650 nan 8.310 nan 0.000 0.556 165 N N 0.049 118.794 118.700 0.076 0.000 2.396 165 N HA -0.067 4.672 4.740 -0.002 0.000 0.180 165 N C 1.156 176.723 175.510 0.095 0.000 1.028 165 N CA 1.068 54.170 53.050 0.088 0.000 0.893 165 N CB -0.212 38.319 38.487 0.073 0.000 0.967 165 N HN 0.648 nan 8.380 nan 0.000 0.440 166 T N 0.394 114.995 114.554 0.078 0.000 2.777 166 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 166 T C 1.552 176.301 174.700 0.082 0.000 1.040 166 T CA 0.941 63.084 62.100 0.071 0.000 1.141 166 T CB -0.296 68.603 68.868 0.051 0.000 0.868 166 T HN 0.384 nan 8.240 nan 0.000 0.444 167 N N -0.257 118.503 118.700 0.100 0.000 2.216 167 N HA -0.101 4.638 4.740 -0.002 0.000 0.183 167 N C 2.184 177.832 175.510 0.230 0.000 1.017 167 N CA 0.795 53.922 53.050 0.128 0.000 0.861 167 N CB -0.214 38.353 38.487 0.133 0.000 0.986 167 N HN 0.328 nan 8.380 nan 0.000 0.428 168 c N 1.465 120.210 118.600 0.242 0.000 2.419 168 c HA 0.049 4.617 4.570 -0.002 0.000 0.281 168 c C 2.262 176.563 174.090 0.351 0.000 1.336 168 c CA 0.734 57.270 56.329 0.345 0.000 1.770 168 c CB -0.980 41.678 42.510 0.245 0.000 1.929 168 c HN 0.403 nan 8.230 nan 0.000 0.509 169 K N 0.320 120.853 120.400 0.221 0.000 2.362 169 K HA -0.087 4.231 4.320 -0.002 0.000 0.200 169 K C 1.833 178.493 176.600 0.101 0.000 1.046 169 K CA 1.065 57.460 56.287 0.181 0.000 0.952 169 K CB -0.035 32.537 32.500 0.120 0.000 0.753 169 K HN 0.581 nan 8.250 nan 0.000 0.466 170 K N -0.542 119.868 120.400 0.017 0.000 2.504 170 K HA -0.086 4.233 4.320 -0.002 0.000 0.195 170 K C 0.875 177.247 176.600 -0.380 0.000 1.036 170 K CA 0.946 57.115 56.287 -0.196 0.000 0.984 170 K CB 0.155 32.454 32.500 -0.335 0.000 0.788 170 K HN 0.238 nan 8.250 nan 0.000 0.488 171 Y N -2.460 117.794 120.300 -0.077 0.000 2.609 171 Y HA 0.073 4.622 4.550 -0.002 0.000 0.281 171 Y C 1.314 176.971 175.900 -0.404 0.000 1.132 171 Y CA -0.152 57.772 58.100 -0.293 0.000 1.264 171 Y CB 0.222 38.423 38.460 -0.432 0.000 1.325 171 Y HN 0.028 nan 8.280 nan 0.000 0.514 172 W N 0.278 121.729 121.300 0.250 0.000 3.177 172 W HA 0.422 5.081 4.660 -0.003 0.000 0.309 172 W C 1.563 178.182 176.519 0.167 0.000 1.224 172 W CA 0.649 58.130 57.345 0.228 0.000 1.718 172 W CB 0.178 29.802 29.460 0.275 0.000 1.078 172 W HN 0.213 nan 8.180 nan 0.000 0.618 173 G N 1.436 110.401 108.800 0.275 0.000 2.583 173 G HA2 -0.490 3.469 3.960 -0.002 0.000 0.292 173 G HA3 -0.490 3.469 3.960 -0.002 0.000 0.292 173 G C 1.044 176.061 174.900 0.196 0.000 1.203 173 G CA 1.739 46.948 45.100 0.182 0.000 0.987 173 G HN 0.306 nan 8.290 nan 0.000 0.554 174 T N -0.856 113.790 114.554 0.152 0.000 3.160 174 T HA 0.167 4.516 4.350 -0.002 0.000 0.257 174 T C 1.881 176.667 174.700 0.143 0.000 1.147 174 T CA 1.687 63.861 62.100 0.124 0.000 1.064 174 T CB -0.100 68.816 68.868 0.080 0.000 0.949 174 T HN 0.718 nan 8.240 nan 0.000 0.526 175 K N 0.741 121.265 120.400 0.207 0.000 2.147 175 K HA 0.068 4.386 4.320 -0.002 0.000 0.205 175 K C 0.502 177.263 176.600 0.268 0.000 1.049 175 K CA 0.513 56.937 56.287 0.228 0.000 0.936 175 K CB -0.168 32.523 32.500 0.319 0.000 0.722 175 K HN 0.393 nan 8.250 nan 0.000 0.446 176 I N 3.163 123.885 120.570 0.253 0.000 2.436 176 I HA 0.023 4.192 4.170 -0.002 0.000 0.289 176 I C 0.269 176.461 176.117 0.126 0.000 1.083 176 I CA 0.208 61.614 61.300 0.178 0.000 1.372 176 I CB 0.074 38.177 38.000 0.172 0.000 1.408 176 I HN 0.017 nan 8.210 nan 0.000 0.516 177 K N 4.892 125.355 120.400 0.104 0.000 2.211 177 K HA 0.326 4.644 4.320 -0.002 0.000 0.237 177 K C 0.544 177.182 176.600 0.063 0.000 1.002 177 K CA -0.827 55.506 56.287 0.077 0.000 0.885 177 K CB 1.128 33.671 32.500 0.072 0.000 1.136 177 K HN 0.280 nan 8.250 nan 0.000 0.448 178 D N 0.846 121.278 120.400 0.053 0.000 2.263 178 D HA -0.107 4.532 4.640 -0.002 0.000 0.208 178 D C 1.016 177.343 176.300 0.045 0.000 0.971 178 D CA 1.051 55.080 54.000 0.047 0.000 0.867 178 D CB 0.094 40.919 40.800 0.042 0.000 0.929 178 D HN 0.579 nan 8.370 nan 0.000 0.492 179 A N -0.270 122.577 122.820 0.045 0.000 2.302 179 A HA 0.186 4.504 4.320 -0.002 0.000 0.219 179 A C 0.845 178.454 177.584 0.041 0.000 1.243 179 A CA 0.016 52.078 52.037 0.042 0.000 0.856 179 A CB -0.235 18.788 19.000 0.038 0.000 0.893 179 A HN 0.089 nan 8.150 nan 0.000 0.491 180 M N -1.004 118.618 119.600 0.036 0.000 2.705 180 M HA 0.655 5.134 4.480 -0.002 0.000 0.311 180 M C -0.644 175.667 176.300 0.018 0.000 1.214 180 M CA -0.472 54.836 55.300 0.013 0.000 0.920 180 M CB 2.133 34.720 32.600 -0.021 0.000 1.687 180 M HN 0.188 nan 8.290 nan 0.000 0.481 181 I N -0.085 120.495 120.570 0.017 0.000 2.722 181 I HA 0.483 4.652 4.170 -0.002 0.000 0.295 181 I C -1.590 174.569 176.117 0.069 0.000 1.161 181 I CA -0.506 60.814 61.300 0.033 0.000 1.032 181 I CB 1.699 39.706 38.000 0.012 0.000 1.244 181 I HN 0.747 nan 8.210 nan 0.000 0.421 182 c N 5.384 124.020 118.600 0.060 0.000 2.397 182 c HA 0.982 5.550 4.570 -0.002 0.000 0.343 182 c C 0.126 174.259 174.090 0.072 0.000 1.188 182 c CA -0.349 56.037 56.329 0.095 0.000 1.992 182 c CB 0.876 43.430 42.510 0.073 0.000 2.358 182 c HN 0.806 nan 8.230 nan 0.000 0.518 183 A N 1.481 124.375 122.820 0.124 0.000 2.486 183 A HA 0.956 5.275 4.320 -0.002 0.000 0.300 183 A C -0.035 177.572 177.584 0.039 0.000 1.048 183 A CA 0.465 52.508 52.037 0.011 0.000 0.696 183 A CB 1.118 20.002 19.000 -0.194 0.000 1.278 183 A HN 2.377 nan 8.150 nan 0.000 0.405 184 G N 0.225 109.020 108.800 -0.008 0.000 2.358 184 G HA2 0.508 4.467 3.960 -0.002 0.000 0.198 184 G HA3 0.508 4.467 3.960 -0.002 0.000 0.198 184 G C 0.789 175.655 174.900 -0.057 0.000 1.220 184 G CA 1.348 46.439 45.100 -0.016 0.000 1.187 184 G HN 2.530 nan 8.290 nan 0.000 0.544 185 A N -1.757 121.009 122.820 -0.089 0.000 2.816 185 A HA -0.039 4.280 4.320 -0.002 0.000 0.270 185 A C 1.925 179.492 177.584 -0.029 0.000 1.413 185 A CA 2.586 54.549 52.037 -0.122 0.000 0.866 185 A CB -1.950 16.863 19.000 -0.312 0.000 1.032 185 A HN 2.532 nan 8.150 nan 0.000 0.642 186 S N -1.670 114.022 115.700 -0.012 0.000 2.556 186 S HA 0.417 4.886 4.470 -0.002 0.000 0.216 186 S C 1.658 176.267 174.600 0.014 0.000 0.970 186 S CA 1.561 59.766 58.200 0.007 0.000 0.912 186 S CB -0.179 63.023 63.200 0.003 0.000 0.790 186 S HN 2.515 nan 8.310 nan 0.000 0.504 187 G N -0.007 108.800 108.800 0.012 0.000 2.184 187 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.206 187 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.206 187 G C -0.075 174.834 174.900 0.016 0.000 0.995 187 G CA 0.035 45.145 45.100 0.017 0.000 0.651 187 G HN 0.954 nan 8.290 nan 0.000 0.511 188 V N 1.189 121.111 119.914 0.013 0.000 2.876 188 V HA 0.840 4.959 4.120 -0.002 0.000 0.312 188 V C 0.580 176.685 176.094 0.019 0.000 1.085 188 V CA 0.349 62.658 62.300 0.015 0.000 0.945 188 V CB 2.033 33.862 31.823 0.011 0.000 1.017 188 V HN 1.304 nan 8.190 nan 0.000 0.428 189 S N 3.355 119.071 115.700 0.027 0.000 2.652 189 S HA 0.358 4.827 4.470 -0.002 0.000 0.270 189 S C 0.804 175.429 174.600 0.041 0.000 1.243 189 S CA 0.208 58.433 58.200 0.041 0.000 0.999 189 S CB 1.503 64.738 63.200 0.058 0.000 0.973 189 S HN 1.521 nan 8.310 nan 0.000 0.544 190 S N -0.534 115.201 115.700 0.058 0.000 2.572 190 S HA 0.119 4.588 4.470 -0.002 0.000 0.228 190 S C 0.890 175.520 174.600 0.051 0.000 0.963 190 S CA -0.368 57.870 58.200 0.064 0.000 0.939 190 S CB -0.966 62.296 63.200 0.103 0.000 0.804 190 S HN 0.670 nan 8.310 nan 0.000 0.480 191 c N 2.980 121.616 118.600 0.059 0.000 2.576 191 c HA 0.244 4.812 4.570 -0.002 0.000 0.267 191 c C 2.617 176.711 174.090 0.006 0.000 1.364 191 c CA -0.013 56.362 56.329 0.077 0.000 1.723 191 c CB -1.430 41.181 42.510 0.168 0.000 1.778 191 c HN 0.787 nan 8.230 nan 0.000 0.572 192 M N 0.686 120.271 119.600 -0.025 0.000 2.319 192 M HA 0.139 4.618 4.480 -0.002 0.000 0.265 192 M C 0.976 177.240 176.300 -0.061 0.000 1.068 192 M CA 1.080 56.336 55.300 -0.074 0.000 1.118 192 M CB -1.702 30.834 32.600 -0.106 0.000 1.395 192 M HN 0.214 nan 8.290 nan 0.000 0.435 193 G N 2.449 111.233 108.800 -0.026 0.000 2.403 193 G HA2 0.270 4.228 3.960 -0.002 0.000 0.259 193 G HA3 0.270 4.228 3.960 -0.002 0.000 0.259 193 G C -0.700 174.217 174.900 0.028 0.000 1.244 193 G CA -0.488 44.604 45.100 -0.012 0.000 0.849 193 G HN 0.394 nan 8.290 nan 0.000 0.532 194 D N 0.500 120.933 120.400 0.056 0.000 2.344 194 D HA 0.166 4.805 4.640 -0.002 0.000 0.244 194 D C 1.024 177.351 176.300 0.045 0.000 1.134 194 D CA 0.229 54.273 54.000 0.075 0.000 0.930 194 D CB 1.228 42.099 40.800 0.118 0.000 1.175 194 D HN 0.471 nan 8.370 nan 0.000 0.437 195 S N -0.490 115.241 115.700 0.051 0.000 2.533 195 S HA 0.359 4.828 4.470 -0.002 0.000 0.282 195 S C 1.223 175.793 174.600 -0.049 0.000 1.304 195 S CA 0.074 58.324 58.200 0.082 0.000 1.063 195 S CB 0.996 64.386 63.200 0.317 0.000 0.881 195 S HN 0.803 nan 8.310 nan 0.000 0.493 196 G N 2.465 111.243 108.800 -0.036 0.000 2.199 196 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.254 196 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.254 196 G C 0.564 175.468 174.900 0.006 0.000 0.982 196 G CA -0.000 45.065 45.100 -0.058 0.000 0.632 196 G HN 1.400 nan 8.290 nan 0.000 0.529 197 G N 0.304 109.122 108.800 0.029 0.000 2.621 197 G HA2 0.639 4.597 3.960 -0.002 0.000 0.271 197 G HA3 0.639 4.597 3.960 -0.002 0.000 0.271 197 G C -2.132 172.802 174.900 0.056 0.000 1.236 197 G CA -0.481 44.648 45.100 0.048 0.000 0.958 197 G HN 0.280 nan 8.290 nan 0.000 0.512 198 P HA 0.308 nan 4.420 nan 0.000 0.282 198 P C -0.952 176.313 177.300 -0.057 0.000 1.249 198 P CA -0.537 62.562 63.100 -0.003 0.000 0.806 198 P CB 1.674 33.390 31.700 0.028 0.000 0.984 199 L N 4.545 125.702 121.223 -0.111 0.000 2.345 199 L HA 0.418 4.757 4.340 -0.002 0.000 0.274 199 L C -0.725 176.000 176.870 -0.242 0.000 0.999 199 L CA -0.785 53.893 54.840 -0.270 0.000 0.849 199 L CB 1.114 42.839 42.059 -0.558 0.000 1.220 199 L HN 0.213 nan 8.230 nan 0.000 0.422 200 V N 1.875 121.672 119.914 -0.195 0.000 2.555 200 V HA 0.781 4.899 4.120 -0.002 0.000 0.302 200 V C -0.438 175.721 176.094 0.109 0.000 1.038 200 V CA -0.559 61.702 62.300 -0.065 0.000 0.887 200 V CB 1.336 33.164 31.823 0.008 0.000 0.991 200 V HN 0.800 nan 8.190 nan 0.000 0.434 201 c N 4.941 123.581 118.600 0.068 0.000 2.507 201 c HA 0.671 5.239 4.570 -0.002 0.000 0.319 201 c C 0.034 174.180 174.090 0.093 0.000 1.208 201 c CA -0.966 55.414 56.329 0.086 0.000 1.619 201 c CB 1.523 43.920 42.510 -0.187 0.000 2.230 201 c HN 1.099 nan 8.230 nan 0.000 0.492 202 K N 1.319 121.641 120.400 -0.129 0.000 2.262 202 K HA 0.565 4.884 4.320 -0.002 0.000 0.282 202 K C -0.836 175.694 176.600 -0.116 0.000 1.066 202 K CA -0.185 55.888 56.287 -0.358 0.000 0.901 202 K CB 0.718 32.577 32.500 -1.068 0.000 1.089 202 K HN 0.556 nan 8.250 nan 0.000 0.476 203 K N 3.944 124.322 120.400 -0.037 0.000 2.559 203 K HA 0.204 4.523 4.320 -0.002 0.000 0.249 203 K C -1.028 175.548 176.600 -0.040 0.000 0.958 203 K CA -0.267 56.030 56.287 0.017 0.000 0.901 203 K CB 0.494 33.086 32.500 0.153 0.000 1.124 203 K HN 0.723 nan 8.250 nan 0.000 0.437 204 N N 3.615 122.277 118.700 -0.063 0.000 2.758 204 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 204 N C 0.535 176.000 175.510 -0.075 0.000 1.076 204 N CA 1.639 54.652 53.050 -0.062 0.000 0.696 204 N CB -1.481 36.979 38.487 -0.045 0.000 0.979 204 N HN 1.103 nan 8.380 nan 0.000 0.550 205 G N -2.485 106.245 108.800 -0.117 0.000 2.179 205 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.260 205 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.260 205 G C 0.163 174.964 174.900 -0.164 0.000 0.977 205 G CA 0.766 45.781 45.100 -0.142 0.000 0.641 205 G HN 1.329 nan 8.290 nan 0.000 0.533 206 A N -0.446 122.289 122.820 -0.143 0.000 2.303 206 A HA 0.644 4.963 4.320 -0.002 0.000 0.320 206 A C -0.171 177.351 177.584 -0.103 0.000 1.192 206 A CA -0.650 51.337 52.037 -0.084 0.000 0.821 206 A CB 0.599 19.585 19.000 -0.022 0.000 1.188 206 A HN 0.563 nan 8.150 nan 0.000 0.492 207 W N 1.704 123.021 121.300 0.027 0.000 2.303 207 W HA 0.416 5.074 4.660 -0.002 0.000 0.318 207 W C 0.955 177.363 176.519 -0.185 0.000 1.362 207 W CA 0.778 58.118 57.345 -0.008 0.000 1.234 207 W CB 1.183 30.720 29.460 0.128 0.000 1.248 207 W HN 0.687 nan 8.180 nan 0.000 0.546 208 T N 4.370 118.984 114.554 0.100 0.000 2.861 208 T HA 0.372 4.721 4.350 -0.002 0.000 0.287 208 T C -1.088 173.530 174.700 -0.137 0.000 1.003 208 T CA -1.043 61.029 62.100 -0.047 0.000 0.977 208 T CB 0.807 69.694 68.868 0.032 0.000 0.996 208 T HN 0.243 nan 8.240 nan 0.000 0.448 209 L N 6.090 127.208 121.223 -0.176 0.000 2.600 209 L HA 0.298 4.637 4.340 -0.002 0.000 0.278 209 L C 0.811 177.562 176.870 -0.198 0.000 1.139 209 L CA 0.532 55.265 54.840 -0.180 0.000 0.933 209 L CB 0.216 42.189 42.059 -0.142 0.000 1.266 209 L HN 0.715 nan 8.230 nan 0.000 0.471 210 V N 3.862 123.604 119.914 -0.286 0.000 3.263 210 V HA 0.422 4.540 4.120 -0.002 0.000 0.248 210 V C 1.011 176.978 176.094 -0.213 0.000 1.145 210 V CA 0.794 62.879 62.300 -0.358 0.000 1.107 210 V CB 0.217 31.639 31.823 -0.668 0.000 0.797 210 V HN 0.825 nan 8.190 nan 0.000 0.467 211 G N -0.566 108.124 108.800 -0.184 0.000 2.690 211 G HA2 0.707 4.666 3.960 -0.002 0.000 0.293 211 G HA3 0.707 4.666 3.960 -0.002 0.000 0.293 211 G C -1.686 173.255 174.900 0.068 0.000 1.399 211 G CA -0.505 44.559 45.100 -0.060 0.000 0.890 211 G HN 0.026 nan 8.290 nan 0.000 0.485 212 I N 1.029 121.703 120.570 0.172 0.000 2.447 212 I HA 0.224 4.393 4.170 -0.002 0.000 0.287 212 I C 0.073 176.276 176.117 0.143 0.000 1.023 212 I CA -1.015 60.369 61.300 0.139 0.000 1.083 212 I CB 2.300 40.341 38.000 0.069 0.000 1.245 212 I HN 0.176 nan 8.210 nan 0.000 0.434 213 V N 5.254 125.234 119.914 0.110 0.000 2.506 213 V HA -0.089 4.030 4.120 -0.002 0.000 0.296 213 V C 0.974 177.065 176.094 -0.004 0.000 1.004 213 V CA 0.864 63.105 62.300 -0.098 0.000 1.150 213 V CB 0.651 32.448 31.823 -0.042 0.000 0.911 213 V HN 0.963 nan 8.190 nan 0.000 0.476 214 S N 4.836 120.439 115.700 -0.161 0.000 2.811 214 S HA 0.332 4.800 4.470 -0.002 0.000 0.237 214 S C -0.045 174.555 174.600 0.000 0.000 1.038 214 S CA 0.022 58.231 58.200 0.014 0.000 0.881 214 S CB 0.455 63.611 63.200 -0.074 0.000 0.815 214 S HN 0.860 nan 8.310 nan 0.000 0.582 215 W N -0.639 120.453 121.300 -0.347 0.000 3.005 215 W HA 0.674 5.333 4.660 -0.001 0.000 0.343 215 W C -0.258 176.063 176.519 -0.330 0.000 1.243 215 W CA -0.829 56.316 57.345 -0.335 0.000 1.186 215 W CB 0.200 29.423 29.460 -0.396 0.000 1.453 215 W HN 0.308 nan 8.180 nan 0.000 0.575 216 G N 0.034 108.860 108.800 0.042 0.000 2.870 216 G HA2 0.434 4.392 3.960 -0.002 0.000 0.299 216 G HA3 0.434 4.392 3.960 -0.002 0.000 0.299 216 G C -1.158 173.967 174.900 0.376 0.000 1.324 216 G CA -0.698 44.462 45.100 0.101 0.000 0.808 216 G HN 0.604 nan 8.290 nan 0.000 0.535 217 S N -0.408 115.532 115.700 0.401 0.000 2.537 217 S HA 0.206 4.675 4.470 -0.002 0.000 0.286 217 S C 1.914 176.657 174.600 0.239 0.000 1.299 217 S CA 0.580 58.996 58.200 0.360 0.000 1.067 217 S CB 0.598 63.916 63.200 0.197 0.000 0.864 217 S HN 1.397 nan 8.310 nan 0.000 0.494 218 S N 2.937 118.773 115.700 0.226 0.000 2.493 218 S HA -0.095 4.373 4.470 -0.002 0.000 0.243 218 S C 1.249 175.885 174.600 0.060 0.000 0.991 218 S CA 1.233 59.508 58.200 0.125 0.000 0.957 218 S CB -0.687 62.577 63.200 0.108 0.000 0.756 218 S HN 0.988 nan 8.310 nan 0.000 0.521 219 T N -4.108 110.488 114.554 0.070 0.000 3.231 219 T HA 0.342 4.691 4.350 -0.002 0.000 0.292 219 T C 0.489 175.230 174.700 0.069 0.000 1.001 219 T CA 0.198 62.323 62.100 0.041 0.000 0.920 219 T CB -1.005 67.882 68.868 0.031 0.000 1.140 219 T HN 0.441 nan 8.240 nan 0.000 0.525 220 c N 2.058 120.719 118.600 0.102 0.000 4.432 220 c HA -0.150 4.419 4.570 -0.002 0.000 0.294 220 c C 1.144 175.289 174.090 0.092 0.000 1.398 220 c CA 0.475 56.879 56.329 0.125 0.000 1.988 220 c CB -3.207 39.412 42.510 0.182 0.000 1.251 220 c HN 1.026 nan 8.230 nan 0.000 0.791 221 S N 0.814 116.558 115.700 0.073 0.000 2.568 221 S HA 0.347 4.815 4.470 -0.002 0.000 0.282 221 S C 1.352 175.975 174.600 0.038 0.000 1.338 221 S CA 0.768 58.998 58.200 0.049 0.000 1.045 221 S CB 1.077 64.297 63.200 0.034 0.000 0.873 221 S HN 1.065 nan 8.310 nan 0.000 0.516 222 T N 0.949 115.521 114.554 0.030 0.000 3.148 222 T HA 0.140 4.489 4.350 -0.002 0.000 0.253 222 T C 1.101 175.805 174.700 0.007 0.000 1.134 222 T CA 0.478 62.591 62.100 0.021 0.000 1.051 222 T CB -0.207 68.675 68.868 0.023 0.000 0.959 222 T HN 0.430 nan 8.240 nan 0.000 0.525 223 S N 0.710 116.413 115.700 0.005 0.000 2.539 223 S HA 0.234 4.703 4.470 -0.002 0.000 0.221 223 S C 0.194 174.754 174.600 -0.068 0.000 0.987 223 S CA -0.410 57.791 58.200 0.002 0.000 0.929 223 S CB 0.458 63.685 63.200 0.044 0.000 0.832 223 S HN 0.559 nan 8.310 nan 0.000 0.492 224 T N 4.245 118.735 114.554 -0.107 0.000 2.824 224 T HA 0.445 4.793 4.350 -0.002 0.000 0.282 224 T C -2.925 171.689 174.700 -0.143 0.000 0.993 224 T CA -1.575 60.389 62.100 -0.227 0.000 0.967 224 T CB 1.908 70.713 68.868 -0.104 0.000 0.960 224 T HN -0.099 nan 8.240 nan 0.000 0.441 225 P HA 0.290 nan 4.420 nan 0.000 0.272 225 P C 0.370 177.748 177.300 0.129 0.000 1.223 225 P CA -0.247 62.819 63.100 -0.057 0.000 0.784 225 P CB 0.403 32.062 31.700 -0.069 0.000 0.923 226 G N 0.846 109.692 108.800 0.077 0.000 2.503 226 G HA2 0.421 4.379 3.960 -0.002 0.000 0.257 226 G HA3 0.421 4.379 3.960 -0.002 0.000 0.257 226 G C -0.775 173.952 174.900 -0.289 0.000 1.214 226 G CA -0.351 44.684 45.100 -0.108 0.000 0.839 226 G HN 0.337 nan 8.290 nan 0.000 0.559 227 V N 1.660 121.089 119.914 -0.809 0.000 2.417 227 V HA 0.423 4.542 4.120 -0.002 0.000 0.291 227 V C -0.922 174.571 176.094 -1.002 0.000 1.024 227 V CA -0.658 61.053 62.300 -0.981 0.000 0.861 227 V CB 0.571 31.230 31.823 -1.939 0.000 0.985 227 V HN 0.607 nan 8.190 nan 0.000 0.436 228 Y N 1.742 121.818 120.300 -0.372 0.000 2.587 228 Y HA 0.752 5.301 4.550 -0.002 0.000 0.337 228 Y C 0.526 176.334 175.900 -0.153 0.000 1.065 228 Y CA -1.062 56.910 58.100 -0.213 0.000 1.126 228 Y CB 1.640 40.010 38.460 -0.150 0.000 1.279 228 Y HN 0.672 nan 8.280 nan 0.000 0.489 229 A N 1.955 124.808 122.820 0.055 0.000 2.354 229 A HA 0.346 4.665 4.320 -0.002 0.000 0.281 229 A C 0.241 177.859 177.584 0.056 0.000 1.174 229 A CA -0.665 51.402 52.037 0.050 0.000 0.828 229 A CB -0.060 18.969 19.000 0.048 0.000 1.099 229 A HN 0.790 nan 8.150 nan 0.000 0.516 230 R N 3.886 124.410 120.500 0.041 0.000 2.609 230 R HA 0.198 4.536 4.340 -0.002 0.000 0.271 230 R C 0.391 176.713 176.300 0.036 0.000 1.403 230 R CA -0.224 55.895 56.100 0.031 0.000 1.138 230 R CB -0.226 30.096 30.300 0.036 0.000 1.142 230 R HN 0.602 nan 8.270 nan 0.000 0.559 231 V N 2.668 122.597 119.914 0.024 0.000 2.439 231 V HA -0.289 3.830 4.120 -0.002 0.000 0.253 231 V C 2.174 178.300 176.094 0.053 0.000 1.074 231 V CA 2.276 64.597 62.300 0.035 0.000 1.076 231 V CB -0.405 31.422 31.823 0.006 0.000 0.664 231 V HN 0.725 nan 8.190 nan 0.000 0.461 232 T N -0.672 113.918 114.554 0.059 0.000 2.962 232 T HA -0.049 4.300 4.350 -0.002 0.000 0.270 232 T C 1.731 176.473 174.700 0.070 0.000 1.088 232 T CA 1.251 63.400 62.100 0.082 0.000 1.127 232 T CB -0.164 68.776 68.868 0.121 0.000 0.883 232 T HN 0.588 nan 8.240 nan 0.000 0.493 233 A N -0.012 122.847 122.820 0.064 0.000 2.178 233 A HA 0.338 4.656 4.320 -0.002 0.000 0.211 233 A C 1.822 179.448 177.584 0.069 0.000 1.157 233 A CA 0.509 52.582 52.037 0.059 0.000 0.780 233 A CB -0.098 18.932 19.000 0.050 0.000 0.828 233 A HN 0.526 nan 8.150 nan 0.000 0.476 234 L N -1.713 119.560 121.223 0.084 0.000 2.731 234 L HA 0.157 4.496 4.340 -0.002 0.000 0.240 234 L C 1.959 178.949 176.870 0.200 0.000 1.120 234 L CA 0.026 54.940 54.840 0.123 0.000 0.913 234 L CB 0.417 42.531 42.059 0.093 0.000 1.213 234 L HN 0.174 nan 8.230 nan 0.000 0.515 235 V N 0.753 120.744 119.914 0.128 0.000 2.515 235 V HA -0.226 3.893 4.120 -0.002 0.000 0.250 235 V C 1.903 178.036 176.094 0.066 0.000 1.058 235 V CA 2.015 64.371 62.300 0.093 0.000 1.064 235 V CB -0.205 31.650 31.823 0.054 0.000 0.675 235 V HN 0.515 nan 8.190 nan 0.000 0.461 236 N N -0.962 117.785 118.700 0.078 0.000 2.205 236 N HA -0.247 4.491 4.740 -0.002 0.000 0.186 236 N C 1.371 176.922 175.510 0.067 0.000 1.015 236 N CA 1.874 54.956 53.050 0.053 0.000 0.862 236 N CB -0.326 38.195 38.487 0.058 0.000 0.986 236 N HN 0.773 nan 8.380 nan 0.000 0.429 237 W N 0.771 122.053 121.300 -0.029 0.000 2.379 237 W HA -0.087 4.572 4.660 -0.002 0.000 0.307 237 W C 1.680 178.155 176.519 -0.074 0.000 1.200 237 W CA 0.813 58.139 57.345 -0.032 0.000 1.297 237 W CB -0.446 29.013 29.460 -0.003 0.000 1.140 237 W HN -0.218 nan 8.180 nan 0.000 0.507 238 V N 0.821 120.688 119.914 -0.079 0.000 2.343 238 V HA -0.346 3.772 4.120 -0.002 0.000 0.247 238 V C 2.243 178.063 176.094 -0.456 0.000 1.051 238 V CA 2.421 64.495 62.300 -0.377 0.000 1.036 238 V CB -1.151 30.614 31.823 -0.096 0.000 0.654 238 V HN 0.236 nan 8.190 nan 0.000 0.451 239 Q N -0.879 118.758 119.800 -0.272 0.000 2.119 239 Q HA -0.214 4.124 4.340 -0.002 0.000 0.201 239 Q C 2.327 178.151 176.000 -0.293 0.000 0.972 239 Q CA 1.488 57.138 55.803 -0.255 0.000 0.847 239 Q CB -0.106 28.547 28.738 -0.143 0.000 0.903 239 Q HN 0.556 nan 8.270 nan 0.000 0.433 240 Q N -0.906 118.716 119.800 -0.296 0.000 2.046 240 Q HA -0.090 4.249 4.340 -0.002 0.000 0.200 240 Q C 1.986 177.747 176.000 -0.397 0.000 0.975 240 Q CA 1.980 57.613 55.803 -0.283 0.000 0.836 240 Q CB -0.374 28.243 28.738 -0.203 0.000 0.896 240 Q HN 0.369 nan 8.270 nan 0.000 0.428 241 T N 0.714 114.882 114.554 -0.643 0.000 2.684 241 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 241 T C 1.562 175.839 174.700 -0.705 0.000 1.036 241 T CA 1.199 62.845 62.100 -0.756 0.000 1.148 241 T CB -0.330 67.836 68.868 -1.169 0.000 0.863 241 T HN 0.068 nan 8.240 nan 0.000 0.436 242 L N 1.139 121.894 121.223 -0.779 0.000 2.042 242 L HA 0.031 4.370 4.340 -0.002 0.000 0.210 242 L C 2.759 179.396 176.870 -0.389 0.000 1.076 242 L CA 1.636 56.025 54.840 -0.751 0.000 0.749 242 L CB -1.190 40.413 42.059 -0.759 0.000 0.893 242 L HN 0.284 nan 8.230 nan 0.000 0.432 243 A N -1.511 121.125 122.820 -0.307 0.000 2.119 243 A HA 0.120 4.439 4.320 -0.002 0.000 0.217 243 A C 2.264 179.766 177.584 -0.136 0.000 1.153 243 A CA 1.314 53.243 52.037 -0.181 0.000 0.692 243 A CB -0.522 18.390 19.000 -0.146 0.000 0.799 243 A HN 0.366 nan 8.150 nan 0.000 0.458 244 A N -1.033 121.683 122.820 -0.174 0.000 2.197 244 A HA 0.254 4.573 4.320 -0.002 0.000 0.210 244 A C 0.851 178.395 177.584 -0.067 0.000 1.180 244 A CA -0.019 51.954 52.037 -0.107 0.000 0.846 244 A CB 0.102 19.037 19.000 -0.110 0.000 0.884 244 A HN 0.472 nan 8.150 nan 0.000 0.487 245 N N 0.000 118.645 118.700 -0.092 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.069 53.050 0.033 0.000 0.885 245 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667