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 1lei_1_A DATA FIRST_RESID 19 DATA SEQUENCE AYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.694 177.584 0.183 0.000 1.274 19 A CA 0.000 52.128 52.037 0.152 0.000 0.836 19 A CB 0.000 19.052 19.000 0.087 0.000 0.831 20 Y N -0.338 119.969 120.300 0.012 0.000 2.553 20 Y HA 0.793 5.344 4.550 0.001 0.000 0.347 20 Y C -0.815 175.080 175.900 -0.009 0.000 1.019 20 Y CA -1.757 56.342 58.100 -0.001 0.000 1.032 20 Y CB 1.134 39.601 38.460 0.010 0.000 1.284 20 Y HN 0.325 nan 8.280 nan 0.000 0.466 21 V N 2.856 122.792 119.914 0.037 0.000 2.488 21 V HA 0.254 4.375 4.120 0.001 0.000 0.277 21 V C -0.177 175.918 176.094 0.002 0.000 1.046 21 V CA -0.382 61.880 62.300 -0.062 0.000 0.986 21 V CB 0.902 32.709 31.823 -0.026 0.000 0.989 21 V HN 0.852 nan 8.190 nan 0.000 0.475 22 E N 4.911 125.046 120.200 -0.107 0.000 2.199 22 E HA 0.455 4.805 4.350 0.001 0.000 0.265 22 E C -1.039 175.509 176.600 -0.086 0.000 0.882 22 E CA -0.769 55.615 56.400 -0.027 0.000 0.759 22 E CB 1.512 31.194 29.700 -0.030 0.000 1.148 22 E HN 0.648 nan 8.360 nan 0.000 0.412 23 I N 7.192 127.724 120.570 -0.065 0.000 2.379 23 I HA 0.098 4.268 4.170 0.001 0.000 0.290 23 I C 1.239 177.322 176.117 -0.057 0.000 1.063 23 I CA 0.052 61.285 61.300 -0.112 0.000 1.351 23 I CB 0.558 38.509 38.000 -0.081 0.000 1.410 23 I HN 0.650 nan 8.210 nan 0.000 0.505 24 I N 2.051 122.588 120.570 -0.056 0.000 3.956 24 I HA 0.366 4.536 4.170 0.001 0.000 0.333 24 I C 0.131 176.242 176.117 -0.010 0.000 1.302 24 I CA 0.314 61.602 61.300 -0.021 0.000 1.122 24 I CB 0.329 38.321 38.000 -0.014 0.000 1.013 24 I HN 0.476 nan 8.210 nan 0.000 0.405 25 E N 2.023 122.213 120.200 -0.018 0.000 2.640 25 E HA 0.206 4.557 4.350 0.001 0.000 0.360 25 E C -0.842 175.758 176.600 0.000 0.000 1.014 25 E CA -0.319 56.084 56.400 0.004 0.000 0.757 25 E CB 0.685 30.403 29.700 0.031 0.000 1.565 25 E HN 0.177 nan 8.360 nan 0.000 0.381 26 Q N 2.513 122.286 119.800 -0.045 0.000 2.584 26 Q HA 0.295 4.635 4.340 0.001 0.000 0.235 26 Q C -2.008 174.001 176.000 0.015 0.000 1.079 26 Q CA -1.395 54.357 55.803 -0.084 0.000 0.977 26 Q CB -0.068 28.501 28.738 -0.283 0.000 1.293 26 Q HN 0.372 nan 8.270 nan 0.000 0.553 27 P HA 0.181 nan 4.420 nan 0.000 0.282 27 P C -0.689 176.668 177.300 0.095 0.000 1.249 27 P CA -0.404 62.740 63.100 0.074 0.000 0.806 27 P CB 0.685 32.425 31.700 0.067 0.000 0.984 28 K N 2.047 122.501 120.400 0.090 0.000 2.382 28 K HA -0.009 4.311 4.320 0.001 0.000 0.275 28 K C 1.004 177.687 176.600 0.138 0.000 1.009 28 K CA 0.356 56.705 56.287 0.103 0.000 0.970 28 K CB 0.351 32.896 32.500 0.076 0.000 0.934 28 K HN 0.425 nan 8.250 nan 0.000 0.479 29 Q N 2.480 122.387 119.800 0.177 0.000 2.269 29 Q HA -0.007 4.333 4.340 0.001 0.000 0.201 29 Q C 0.120 176.290 176.000 0.284 0.000 0.946 29 Q CA 0.976 56.931 55.803 0.253 0.000 0.877 29 Q CB 0.415 29.352 28.738 0.331 0.000 0.963 29 Q HN 0.418 nan 8.270 nan 0.000 0.472 30 R N -1.893 118.713 120.500 0.177 0.000 2.867 30 R HA 0.522 4.862 4.340 0.001 0.000 0.268 30 R C 0.051 176.395 176.300 0.073 0.000 1.014 30 R CA 0.079 56.253 56.100 0.124 0.000 0.946 30 R CB 1.830 32.163 30.300 0.056 0.000 1.208 30 R HN 0.179 nan 8.270 nan 0.000 0.477 31 G N 0.567 109.395 108.800 0.046 0.000 2.424 31 G HA2 -0.230 3.730 3.960 0.001 0.000 0.207 31 G HA3 -0.230 3.730 3.960 0.001 0.000 0.207 31 G C 0.008 174.930 174.900 0.036 0.000 1.061 31 G CA 0.021 45.141 45.100 0.033 0.000 0.657 31 G HN 0.476 nan 8.290 nan 0.000 0.508 32 M N 3.120 122.755 119.600 0.057 0.000 2.216 32 M HA 0.583 5.063 4.480 0.001 0.000 0.356 32 M C 0.748 177.084 176.300 0.060 0.000 1.205 32 M CA -0.683 54.660 55.300 0.071 0.000 1.122 32 M CB 0.622 33.283 32.600 0.103 0.000 1.571 32 M HN 0.463 nan 8.290 nan 0.000 0.464 33 R N 4.352 124.889 120.500 0.063 0.000 2.536 33 R HA 0.481 4.822 4.340 0.001 0.000 0.279 33 R C -1.225 175.190 176.300 0.192 0.000 1.001 33 R CA -0.646 55.479 56.100 0.041 0.000 1.027 33 R CB 0.716 31.040 30.300 0.040 0.000 1.096 33 R HN 0.602 nan 8.270 nan 0.000 0.502 34 F N 1.656 121.589 119.950 -0.029 0.000 2.429 34 F HA 0.275 4.802 4.527 0.000 0.000 0.348 34 F C 0.972 176.720 175.800 -0.086 0.000 1.109 34 F CA -0.894 57.034 58.000 -0.121 0.000 1.232 34 F CB 0.886 39.744 39.000 -0.238 0.000 1.157 34 F HN 0.240 nan 8.300 nan 0.000 0.564 35 R N 2.511 123.051 120.500 0.067 0.000 2.668 35 R HA 0.391 4.732 4.340 0.001 0.000 0.279 35 R C -1.160 175.135 176.300 -0.007 0.000 0.976 35 R CA -0.997 55.156 56.100 0.088 0.000 0.978 35 R CB 1.142 31.485 30.300 0.071 0.000 1.133 35 R HN 0.479 nan 8.270 nan 0.000 0.484 36 Y N 0.860 121.160 120.300 -0.001 0.000 2.392 36 Y HA 0.201 4.751 4.550 0.001 0.000 0.323 36 Y C 1.769 177.663 175.900 -0.010 0.000 1.291 36 Y CA -0.552 57.543 58.100 -0.009 0.000 1.345 36 Y CB 0.665 39.129 38.460 0.006 0.000 1.320 36 Y HN 0.265 nan 8.280 nan 0.000 0.518 37 K N 0.590 121.079 120.400 0.149 0.000 2.057 37 K HA -0.143 4.177 4.320 0.001 0.000 0.207 37 K C 1.907 178.555 176.600 0.081 0.000 1.049 37 K CA 1.655 57.989 56.287 0.079 0.000 0.931 37 K CB -0.861 31.673 32.500 0.058 0.000 0.714 37 K HN 0.926 nan 8.250 nan 0.000 0.440 38 C N 0.799 120.160 119.300 0.102 0.000 2.400 38 C HA -0.019 4.442 4.460 0.001 0.000 0.291 38 C C 1.229 176.248 174.990 0.048 0.000 1.372 38 C CA -0.218 58.835 59.018 0.059 0.000 1.800 38 C CB -1.251 26.510 27.740 0.035 0.000 1.869 38 C HN 0.308 nan 8.230 nan 0.000 0.533 39 E N 0.983 121.225 120.200 0.070 0.000 3.601 39 E HA 0.448 4.798 4.350 0.001 0.000 0.273 39 E C 0.885 177.510 176.600 0.041 0.000 1.368 39 E CA -0.238 56.194 56.400 0.054 0.000 1.286 39 E CB 0.062 29.806 29.700 0.074 0.000 1.383 39 E HN 0.415 nan 8.360 nan 0.000 0.746 40 G N 0.464 109.285 108.800 0.035 0.000 2.391 40 G HA2 -0.160 3.800 3.960 0.001 0.000 0.234 40 G HA3 -0.160 3.800 3.960 0.001 0.000 0.234 40 G C 0.674 175.589 174.900 0.024 0.000 1.284 40 G CA 0.122 45.238 45.100 0.027 0.000 0.873 40 G HN 0.484 nan 8.290 nan 0.000 0.549 41 R N 1.015 121.526 120.500 0.018 0.000 2.105 41 R HA -0.108 4.233 4.340 0.001 0.000 0.239 41 R C 1.351 177.658 176.300 0.012 0.000 1.135 41 R CA 1.564 57.672 56.100 0.013 0.000 0.967 41 R CB -0.208 30.098 30.300 0.010 0.000 0.861 41 R HN 0.405 nan 8.270 nan 0.000 0.442 42 S N 0.236 115.945 115.700 0.016 0.000 2.473 42 S HA 0.474 4.945 4.470 0.001 0.000 0.312 42 S C -0.044 174.569 174.600 0.021 0.000 1.087 42 S CA -0.374 57.836 58.200 0.018 0.000 1.077 42 S CB 0.871 64.083 63.200 0.020 0.000 1.065 42 S HN 0.444 nan 8.310 nan 0.000 0.510 43 A N 4.454 127.284 122.820 0.017 0.000 2.267 43 A HA 0.729 5.049 4.320 0.001 0.000 0.276 43 A C 1.092 178.693 177.584 0.028 0.000 1.336 43 A CA -0.032 52.017 52.037 0.020 0.000 0.815 43 A CB -0.903 18.099 19.000 0.003 0.000 1.256 43 A HN 0.924 nan 8.150 nan 0.000 0.512 44 G N -1.553 107.267 108.800 0.034 0.000 2.570 44 G HA2 0.428 4.389 3.960 0.001 0.000 0.276 44 G HA3 0.428 4.389 3.960 0.001 0.000 0.276 44 G C -0.060 174.866 174.900 0.043 0.000 1.346 44 G CA 0.564 45.690 45.100 0.044 0.000 1.034 44 G HN 1.143 nan 8.290 nan 0.000 0.512 45 S N -0.891 114.844 115.700 0.058 0.000 2.776 45 S HA 0.342 4.813 4.470 0.001 0.000 0.284 45 S C -0.007 174.645 174.600 0.086 0.000 1.160 45 S CA -0.688 57.556 58.200 0.072 0.000 1.051 45 S CB 0.284 63.539 63.200 0.092 0.000 1.037 45 S HN 0.461 nan 8.310 nan 0.000 0.485 46 I N 6.244 126.860 120.570 0.076 0.000 2.907 46 I HA 0.041 4.211 4.170 0.001 0.000 0.285 46 I C -1.940 174.235 176.117 0.095 0.000 1.189 46 I CA -0.851 60.496 61.300 0.079 0.000 1.376 46 I CB 0.045 38.079 38.000 0.057 0.000 1.420 46 I HN 0.419 nan 8.210 nan 0.000 0.544 47 P HA 0.053 nan 4.420 nan 0.000 0.272 47 P C 0.733 178.043 177.300 0.015 0.000 1.240 47 P CA -0.156 62.950 63.100 0.009 0.000 0.791 47 P CB 0.642 32.344 31.700 0.002 0.000 0.978 48 G N 0.633 109.405 108.800 -0.046 0.000 2.620 48 G HA2 -0.136 3.825 3.960 0.001 0.000 0.180 48 G HA3 -0.136 3.825 3.960 0.001 0.000 0.180 48 G C 0.655 175.571 174.900 0.026 0.000 1.545 48 G CA 1.124 46.222 45.100 -0.003 0.000 0.866 48 G HN 0.647 nan 8.290 nan 0.000 0.432 49 E N -2.927 117.285 120.200 0.021 0.000 2.209 49 E HA 0.080 4.431 4.350 0.001 0.000 0.192 49 E C 1.733 178.353 176.600 0.034 0.000 0.979 49 E CA -0.214 56.213 56.400 0.045 0.000 1.419 49 E CB 0.260 29.996 29.700 0.062 0.000 3.128 49 E HN 0.295 nan 8.360 nan 0.000 0.975 50 R N 1.041 121.551 120.500 0.017 0.000 2.476 50 R HA 0.231 4.571 4.340 0.001 0.000 0.276 50 R C -0.110 176.187 176.300 -0.005 0.000 0.941 50 R CA 0.410 56.517 56.100 0.013 0.000 1.088 50 R CB 1.284 31.594 30.300 0.016 0.000 1.216 50 R HN -0.005 nan 8.270 nan 0.000 0.533 51 S N 1.530 117.216 115.700 -0.024 0.000 2.525 51 S HA 0.065 4.536 4.470 0.001 0.000 0.285 51 S C 0.531 175.115 174.600 -0.027 0.000 1.283 51 S CA -0.462 57.708 58.200 -0.050 0.000 1.072 51 S CB 0.977 64.117 63.200 -0.101 0.000 0.867 51 S HN 0.219 nan 8.310 nan 0.000 0.492 52 T N -0.840 113.700 114.554 -0.022 0.000 2.925 52 T HA 0.349 4.699 4.350 0.001 0.000 0.285 52 T C 0.692 175.387 174.700 -0.010 0.000 1.021 52 T CA -0.901 61.193 62.100 -0.009 0.000 1.042 52 T CB 1.236 70.103 68.868 -0.002 0.000 1.037 52 T HN 0.451 nan 8.240 nan 0.000 0.481 53 D N 0.528 120.926 120.400 -0.002 0.000 2.191 53 D HA -0.191 4.449 4.640 0.001 0.000 0.195 53 D C 1.806 178.106 176.300 0.001 0.000 1.003 53 D CA 2.142 56.142 54.000 0.001 0.000 0.867 53 D CB -0.019 40.784 40.800 0.005 0.000 0.926 53 D HN 0.801 nan 8.370 nan 0.000 0.450 54 T N -1.192 113.362 114.554 0.001 0.000 2.815 54 T HA -0.041 4.309 4.350 0.001 0.000 0.244 54 T C 0.735 175.435 174.700 -0.000 0.000 1.040 54 T CA 1.198 63.300 62.100 0.002 0.000 1.176 54 T CB -0.122 68.748 68.868 0.004 0.000 0.880 54 T HN 0.066 nan 8.240 nan 0.000 0.414 55 T N 1.610 116.162 114.554 -0.004 0.000 2.811 55 T HA 0.509 4.859 4.350 0.001 0.000 0.309 55 T C -0.455 174.227 174.700 -0.029 0.000 1.005 55 T CA -0.764 61.332 62.100 -0.008 0.000 0.955 55 T CB 1.020 69.886 68.868 -0.003 0.000 0.970 55 T HN 0.433 nan 8.240 nan 0.000 0.496 56 K N 2.984 123.356 120.400 -0.046 0.000 2.174 56 K HA 0.516 4.837 4.320 0.001 0.000 0.275 56 K C 0.263 176.740 176.600 -0.205 0.000 1.015 56 K CA -0.493 55.719 56.287 -0.124 0.000 0.933 56 K CB 0.774 33.191 32.500 -0.140 0.000 1.025 56 K HN 0.799 nan 8.250 nan 0.000 0.463 57 T N 0.297 114.673 114.554 -0.298 0.000 2.888 57 T HA 0.543 4.893 4.350 0.001 0.000 0.288 57 T C -0.865 173.527 174.700 -0.512 0.000 1.063 57 T CA -0.810 61.133 62.100 -0.263 0.000 1.010 57 T CB 1.177 70.001 68.868 -0.072 0.000 1.214 57 T HN 0.735 nan 8.240 nan 0.000 0.533 58 H N -1.363 117.731 119.070 0.040 0.000 2.977 58 H HA 0.573 5.129 4.556 0.001 0.000 0.350 58 H C -2.987 172.393 175.328 0.087 0.000 1.238 58 H CA -2.090 53.996 56.048 0.063 0.000 1.124 58 H CB 0.611 30.413 29.762 0.067 0.000 1.866 58 H HN 0.427 nan 8.280 nan 0.000 0.550 59 P HA -0.004 nan 4.420 nan 0.000 0.257 59 P C -0.795 176.665 177.300 0.267 0.000 1.162 59 P CA 0.748 63.988 63.100 0.233 0.000 0.762 59 P CB 0.276 32.133 31.700 0.261 0.000 0.753 60 T N 4.614 119.248 114.554 0.133 0.000 2.928 60 T HA 0.588 4.938 4.350 0.001 0.000 0.296 60 T C 0.124 174.802 174.700 -0.037 0.000 1.000 60 T CA -0.516 61.636 62.100 0.087 0.000 0.989 60 T CB 0.488 69.390 68.868 0.057 0.000 1.005 60 T HN 0.243 nan 8.240 nan 0.000 0.442 61 I N -0.228 120.306 120.570 -0.060 0.000 2.863 61 I HA 0.817 4.987 4.170 0.001 0.000 0.311 61 I C -0.627 175.449 176.117 -0.070 0.000 1.026 61 I CA -1.077 60.114 61.300 -0.182 0.000 1.077 61 I CB 2.050 39.809 38.000 -0.402 0.000 1.262 61 I HN 0.376 nan 8.210 nan 0.000 0.461 62 K N 3.726 124.066 120.400 -0.100 0.000 2.427 62 K HA 0.473 4.793 4.320 0.001 0.000 0.252 62 K C -1.576 174.945 176.600 -0.131 0.000 0.931 62 K CA -0.741 55.514 56.287 -0.053 0.000 0.793 62 K CB 2.153 34.623 32.500 -0.051 0.000 1.211 62 K HN 0.624 nan 8.250 nan 0.000 0.426 63 I N 4.186 124.702 120.570 -0.090 0.000 2.287 63 I HA 0.177 4.347 4.170 0.001 0.000 0.290 63 I C -0.075 175.958 176.117 -0.141 0.000 1.069 63 I CA -0.618 60.606 61.300 -0.126 0.000 1.237 63 I CB 0.094 38.079 38.000 -0.024 0.000 1.418 63 I HN 0.475 nan 8.210 nan 0.000 0.481 64 N N 4.473 122.950 118.700 -0.371 0.000 2.529 64 N HA 0.255 4.996 4.740 0.001 0.000 0.278 64 N C 1.277 176.682 175.510 -0.175 0.000 1.146 64 N CA 0.594 53.419 53.050 -0.374 0.000 0.980 64 N CB 1.630 39.633 38.487 -0.807 0.000 1.124 64 N HN 0.865 nan 8.380 nan 0.000 0.458 65 G N 0.434 109.220 108.800 -0.022 0.000 2.155 65 G HA2 -0.296 3.664 3.960 0.001 0.000 0.257 65 G HA3 -0.296 3.664 3.960 0.001 0.000 0.257 65 G C -0.403 174.584 174.900 0.146 0.000 0.983 65 G CA 0.928 46.073 45.100 0.075 0.000 0.676 65 G HN 0.681 nan 8.290 nan 0.000 0.528 66 Y N -1.010 119.268 120.300 -0.036 0.000 2.641 66 Y HA 0.600 5.150 4.550 0.001 0.000 0.333 66 Y C -0.745 175.149 175.900 -0.010 0.000 1.174 66 Y CA -0.090 58.000 58.100 -0.017 0.000 1.057 66 Y CB 1.818 40.268 38.460 -0.017 0.000 1.322 66 Y HN 0.627 nan 8.280 nan 0.000 0.457 67 T N 2.802 116.983 114.554 -0.621 0.000 4.128 67 T HA 0.606 4.956 4.350 0.001 0.000 0.376 67 T C -0.733 173.648 174.700 -0.532 0.000 1.109 67 T CA 0.365 62.285 62.100 -0.300 0.000 1.087 67 T CB -0.001 68.784 68.868 -0.138 0.000 1.190 67 T HN 1.708 nan 8.240 nan 0.000 0.473 68 G N 5.305 113.998 108.800 -0.179 0.000 2.564 68 G HA2 0.439 4.399 3.960 0.001 0.000 0.139 68 G HA3 0.439 4.399 3.960 0.001 0.000 0.139 68 G C -3.343 171.658 174.900 0.169 0.000 1.147 68 G CA -0.458 44.593 45.100 -0.082 0.000 1.031 68 G HN 0.691 nan 8.290 nan 0.000 0.482 69 P HA 0.658 nan 4.420 nan 0.000 0.284 69 P C 0.254 177.686 177.300 0.220 0.000 1.258 69 P CA 0.628 63.836 63.100 0.180 0.000 0.824 69 P CB 1.761 33.529 31.700 0.113 0.000 1.038 70 G N -0.616 108.262 108.800 0.131 0.000 2.333 70 G HA2 0.461 4.421 3.960 0.001 0.000 0.288 70 G HA3 0.461 4.421 3.960 0.001 0.000 0.288 70 G C -1.622 173.312 174.900 0.058 0.000 1.286 70 G CA -0.127 45.011 45.100 0.064 0.000 0.865 70 G HN 0.681 nan 8.290 nan 0.000 0.506 71 T N -2.334 112.238 114.554 0.030 0.000 2.864 71 T HA 0.729 5.079 4.350 0.001 0.000 0.299 71 T C -1.750 172.985 174.700 0.057 0.000 1.166 71 T CA 0.075 62.206 62.100 0.051 0.000 1.007 71 T CB 1.785 70.674 68.868 0.035 0.000 1.219 71 T HN 1.954 nan 8.240 nan 0.000 0.506 72 V N 3.304 123.290 119.914 0.120 0.000 2.760 72 V HA 0.836 4.957 4.120 0.001 0.000 0.309 72 V C -0.910 175.313 176.094 0.215 0.000 1.077 72 V CA -0.819 61.585 62.300 0.173 0.000 0.910 72 V CB 1.798 33.793 31.823 0.286 0.000 1.008 72 V HN 1.081 nan 8.190 nan 0.000 0.424 73 R N 5.948 126.545 120.500 0.161 0.000 2.670 73 R HA 0.744 5.084 4.340 0.001 0.000 0.289 73 R C -1.768 174.600 176.300 0.112 0.000 0.965 73 R CA -0.736 55.462 56.100 0.162 0.000 0.899 73 R CB 1.911 32.237 30.300 0.045 0.000 1.173 73 R HN 0.778 nan 8.270 nan 0.000 0.456 74 I N 3.544 124.199 120.570 0.143 0.000 2.447 74 I HA 0.268 4.439 4.170 0.001 0.000 0.287 74 I C -0.285 175.802 176.117 -0.051 0.000 1.023 74 I CA -0.561 60.675 61.300 -0.107 0.000 1.083 74 I CB 2.084 39.900 38.000 -0.306 0.000 1.245 74 I HN 0.779 nan 8.210 nan 0.000 0.434 75 S N 6.544 122.159 115.700 -0.143 0.000 2.810 75 S HA 0.773 5.244 4.470 0.001 0.000 0.315 75 S C -0.814 173.707 174.600 -0.132 0.000 1.138 75 S CA -0.950 57.208 58.200 -0.071 0.000 0.889 75 S CB 1.873 65.023 63.200 -0.084 0.000 1.236 75 S HN 0.450 nan 8.310 nan 0.000 0.548 76 L N 1.878 123.057 121.223 -0.074 0.000 2.305 76 L HA 0.706 5.047 4.340 0.001 0.000 0.284 76 L C -0.544 176.344 176.870 0.030 0.000 1.013 76 L CA -0.954 53.837 54.840 -0.081 0.000 0.819 76 L CB 1.636 43.612 42.059 -0.138 0.000 1.227 76 L HN 0.722 nan 8.230 nan 0.000 0.417 77 V N -0.834 119.110 119.914 0.049 0.000 3.019 77 V HA 0.679 4.799 4.120 0.001 0.000 0.317 77 V C 0.458 176.671 176.094 0.197 0.000 1.094 77 V CA -0.775 61.614 62.300 0.150 0.000 1.000 77 V CB 1.490 33.420 31.823 0.177 0.000 1.060 77 V HN 0.806 nan 8.190 nan 0.000 0.443 78 T N -0.863 113.814 114.554 0.205 0.000 2.680 78 T HA 0.145 4.495 4.350 0.001 0.000 0.314 78 T C 0.910 175.706 174.700 0.160 0.000 1.045 78 T CA 0.712 62.918 62.100 0.178 0.000 1.025 78 T CB 0.578 69.451 68.868 0.008 0.000 1.000 78 T HN 1.023 nan 8.240 nan 0.000 0.535 79 K N 0.148 120.606 120.400 0.097 0.000 2.007 79 K HA -0.053 4.268 4.320 0.001 0.000 0.206 79 K C 0.055 176.708 176.600 0.088 0.000 1.047 79 K CA 0.894 57.226 56.287 0.075 0.000 0.937 79 K CB -0.153 32.361 32.500 0.022 0.000 0.718 79 K HN 0.637 nan 8.250 nan 0.000 0.438 80 D N 0.601 120.982 120.400 -0.032 0.000 2.339 80 D HA 0.084 4.725 4.640 0.001 0.000 0.245 80 D C -1.755 174.241 176.300 -0.507 0.000 1.115 80 D CA -1.980 51.927 54.000 -0.155 0.000 0.917 80 D CB 0.953 41.674 40.800 -0.131 0.000 1.192 80 D HN -0.090 nan 8.370 nan 0.000 0.428 81 P HA -0.217 nan 4.420 nan 0.000 0.229 81 P C -1.942 174.831 177.300 -0.878 0.000 1.073 81 P CA 2.016 64.665 63.100 -0.752 0.000 1.022 81 P CB -0.777 30.735 31.700 -0.315 0.000 0.752 82 P HA 0.071 nan 4.420 nan 0.000 0.244 82 P C -0.988 176.095 177.300 -0.361 0.000 1.769 82 P CA 0.136 63.024 63.100 -0.354 0.000 1.102 82 P CB -1.065 30.508 31.700 -0.212 0.000 1.937 83 H N 2.511 121.439 119.070 -0.236 0.000 3.847 83 H HA -0.001 4.555 4.556 0.001 0.000 0.228 83 H C 1.268 176.591 175.328 -0.009 0.000 1.313 83 H CA 0.028 55.971 56.048 -0.174 0.000 1.530 83 H CB -0.311 29.237 29.762 -0.356 0.000 1.732 83 H HN 0.327 nan 8.280 nan 0.000 0.631 84 R N 2.342 122.873 120.500 0.053 0.000 2.549 84 R HA 0.406 4.746 4.340 0.001 0.000 0.267 84 R C -2.895 173.488 176.300 0.139 0.000 1.045 84 R CA -2.335 53.818 56.100 0.089 0.000 1.115 84 R CB -0.043 30.275 30.300 0.031 0.000 1.121 84 R HN 0.143 nan 8.270 nan 0.000 0.543 85 P HA -0.081 nan 4.420 nan 0.000 0.264 85 P C -0.878 176.506 177.300 0.141 0.000 1.193 85 P CA 0.493 63.654 63.100 0.101 0.000 0.763 85 P CB 0.276 32.005 31.700 0.047 0.000 0.810 86 H N 6.228 125.312 119.070 0.024 0.000 2.473 86 H HA 0.176 4.732 4.556 0.000 0.000 0.327 86 H C -1.488 173.747 175.328 -0.156 0.000 1.105 86 H CA -2.236 53.793 56.048 -0.032 0.000 1.280 86 H CB 1.305 31.032 29.762 -0.059 0.000 1.450 86 H HN 0.276 nan 8.280 nan 0.000 0.492 87 P HA -0.155 nan 4.420 nan 0.000 0.216 87 P C 0.295 177.643 177.300 0.080 0.000 1.150 87 P CA 1.070 64.091 63.100 -0.131 0.000 0.837 87 P CB 0.292 31.776 31.700 -0.361 0.000 0.786 88 H N 0.643 119.830 119.070 0.196 0.000 2.895 88 H HA 0.172 4.728 4.556 0.000 0.000 0.371 88 H C 0.723 175.972 175.328 -0.132 0.000 1.219 88 H CA 0.320 56.297 56.048 -0.119 0.000 1.431 88 H CB -0.006 29.501 29.762 -0.425 0.000 1.414 88 H HN 0.205 nan 8.280 nan 0.000 0.617 89 E N 0.407 120.589 120.200 -0.030 0.000 2.207 89 E HA 0.239 4.590 4.350 0.001 0.000 0.270 89 E C -0.503 176.032 176.600 -0.108 0.000 0.927 89 E CA -1.084 55.283 56.400 -0.056 0.000 0.799 89 E CB 2.157 31.825 29.700 -0.054 0.000 1.172 89 E HN 0.120 nan 8.360 nan 0.000 0.404 90 L N 4.226 125.403 121.223 -0.076 0.000 2.407 90 L HA 0.180 4.520 4.340 0.001 0.000 0.261 90 L C -0.573 176.266 176.870 -0.051 0.000 1.108 90 L CA -0.561 54.227 54.840 -0.086 0.000 0.995 90 L CB 0.217 42.238 42.059 -0.064 0.000 1.349 90 L HN 0.329 nan 8.230 nan 0.000 0.423 91 V N 1.793 121.669 119.914 -0.064 0.000 2.924 91 V HA 1.000 5.121 4.120 0.001 0.000 0.305 91 V C 0.635 176.726 176.094 -0.005 0.000 1.073 91 V CA 0.440 62.718 62.300 -0.036 0.000 1.098 91 V CB 0.565 32.362 31.823 -0.044 0.000 1.000 91 V HN 0.992 nan 8.190 nan 0.000 0.484 92 G N 2.278 111.089 108.800 0.020 0.000 2.369 92 G HA2 0.235 4.195 3.960 0.001 0.000 0.295 92 G HA3 0.235 4.195 3.960 0.001 0.000 0.295 92 G C -0.810 174.143 174.900 0.088 0.000 1.298 92 G CA -0.563 44.567 45.100 0.050 0.000 0.940 92 G HN 1.340 nan 8.290 nan 0.000 0.536 93 K N 0.693 121.159 120.400 0.109 0.000 2.504 93 K HA 0.323 4.644 4.320 0.001 0.000 0.278 93 K C 0.438 177.148 176.600 0.183 0.000 1.025 93 K CA 1.534 57.894 56.287 0.122 0.000 1.093 93 K CB -0.052 32.526 32.500 0.130 0.000 0.873 93 K HN 0.672 nan 8.250 nan 0.000 0.483 94 D N 1.726 122.157 120.400 0.052 0.000 2.945 94 D HA -0.186 4.455 4.640 0.001 0.000 0.225 94 D C -1.028 175.215 176.300 -0.096 0.000 1.158 94 D CA 0.908 54.865 54.000 -0.072 0.000 0.805 94 D CB -1.690 38.980 40.800 -0.217 0.000 1.098 94 D HN 0.476 nan 8.370 nan 0.000 0.426 95 C N 1.322 120.611 119.300 -0.019 0.000 2.322 95 C HA 0.797 5.257 4.460 0.001 0.000 0.324 95 C C 0.492 175.392 174.990 -0.150 0.000 1.284 95 C CA -0.842 58.141 59.018 -0.058 0.000 1.606 95 C CB 1.374 29.128 27.740 0.024 0.000 2.251 95 C HN 0.286 nan 8.230 nan 0.000 0.502 96 R N 1.462 121.784 120.500 -0.296 0.000 2.739 96 R HA 0.356 4.696 4.340 0.001 0.000 0.271 96 R C -0.507 175.540 176.300 -0.421 0.000 1.010 96 R CA -0.681 55.242 56.100 -0.295 0.000 0.897 96 R CB 0.045 30.183 30.300 -0.271 0.000 1.236 96 R HN 0.774 nan 8.270 nan 0.000 0.466 97 D N 0.695 120.954 120.400 -0.235 0.000 2.782 97 D HA -0.222 4.418 4.640 0.001 0.000 0.231 97 D C 0.847 177.097 176.300 -0.084 0.000 1.163 97 D CA 2.290 56.206 54.000 -0.140 0.000 0.680 97 D CB -1.008 39.746 40.800 -0.078 0.000 1.062 97 D HN 1.085 nan 8.370 nan 0.000 0.425 98 G N -0.824 107.910 108.800 -0.111 0.000 2.217 98 G HA2 -0.318 3.643 3.960 0.001 0.000 0.246 98 G HA3 -0.318 3.643 3.960 0.001 0.000 0.246 98 G C 0.085 175.014 174.900 0.049 0.000 0.990 98 G CA 0.614 45.709 45.100 -0.008 0.000 0.627 98 G HN 0.692 nan 8.290 nan 0.000 0.522 99 Y N -1.469 118.822 120.300 -0.015 0.000 2.581 99 Y HA 0.773 5.324 4.550 0.001 0.000 0.345 99 Y C -0.329 175.604 175.900 0.055 0.000 1.036 99 Y CA -2.874 55.227 58.100 0.001 0.000 1.042 99 Y CB 0.786 39.234 38.460 -0.020 0.000 1.289 99 Y HN 0.473 nan 8.280 nan 0.000 0.471 100 Y N 1.655 121.986 120.300 0.052 0.000 2.308 100 Y HA 0.601 5.152 4.550 0.001 0.000 0.329 100 Y C -0.633 175.346 175.900 0.132 0.000 1.111 100 Y CA -0.419 57.694 58.100 0.021 0.000 1.179 100 Y CB 1.242 39.711 38.460 0.016 0.000 1.201 100 Y HN 0.899 nan 8.280 nan 0.000 0.483 101 E N 4.571 124.478 120.200 -0.488 0.000 2.291 101 E HA 0.700 5.050 4.350 0.001 0.000 0.276 101 E C -1.995 174.330 176.600 -0.459 0.000 0.896 101 E CA -0.749 55.479 56.400 -0.287 0.000 0.774 101 E CB 1.529 31.254 29.700 0.042 0.000 1.227 101 E HN 0.918 nan 8.360 nan 0.000 0.413 102 A N 3.589 126.242 122.820 -0.278 0.000 2.599 102 A HA 0.514 4.834 4.320 0.001 0.000 0.290 102 A C -1.584 176.013 177.584 0.023 0.000 1.101 102 A CA -0.881 51.068 52.037 -0.147 0.000 0.674 102 A CB 1.408 20.303 19.000 -0.176 0.000 1.277 102 A HN 0.592 nan 8.150 nan 0.000 0.419 103 D N 1.018 121.439 120.400 0.036 0.000 2.255 103 D HA 0.484 5.125 4.640 0.001 0.000 0.249 103 D C 0.072 176.440 176.300 0.114 0.000 1.078 103 D CA 0.142 54.183 54.000 0.068 0.000 0.896 103 D CB 1.115 41.941 40.800 0.044 0.000 1.194 103 D HN 0.451 nan 8.370 nan 0.000 0.429 104 L N 0.717 122.030 121.223 0.149 0.000 2.464 104 L HA 0.146 4.486 4.340 0.001 0.000 0.264 104 L C 0.867 177.826 176.870 0.149 0.000 1.199 104 L CA -0.600 54.381 54.840 0.234 0.000 0.818 104 L CB 0.622 42.859 42.059 0.297 0.000 1.102 104 L HN 0.431 nan 8.230 nan 0.000 0.473 105 C N 3.734 123.086 119.300 0.087 0.000 2.281 105 C HA 0.347 4.807 4.460 0.001 0.000 0.336 105 C C -1.039 173.954 174.990 0.005 0.000 1.217 105 C CA -1.514 57.496 59.018 -0.013 0.000 1.730 105 C CB 0.071 27.740 27.740 -0.117 0.000 2.338 105 C HN 0.620 nan 8.230 nan 0.000 0.521 106 P HA -0.077 nan 4.420 nan 0.000 0.226 106 P C 0.628 177.917 177.300 -0.017 0.000 1.146 106 P CA 1.423 64.539 63.100 0.026 0.000 0.773 106 P CB 0.068 31.780 31.700 0.020 0.000 0.772 107 D N -2.085 118.290 120.400 -0.042 0.000 2.333 107 D HA 0.021 4.661 4.640 0.001 0.000 0.208 107 D C 0.969 177.223 176.300 -0.076 0.000 0.984 107 D CA 0.827 54.793 54.000 -0.056 0.000 0.873 107 D CB 0.100 40.865 40.800 -0.058 0.000 0.935 107 D HN 0.056 nan 8.370 nan 0.000 0.521 108 R N -0.078 120.356 120.500 -0.111 0.000 2.795 108 R HA 0.336 4.676 4.340 0.001 0.000 0.275 108 R C 0.592 176.833 176.300 -0.099 0.000 0.981 108 R CA -0.214 55.797 56.100 -0.149 0.000 0.917 108 R CB 1.944 32.094 30.300 -0.250 0.000 1.202 108 R HN 0.034 nan 8.270 nan 0.000 0.469 109 S N 0.563 116.259 115.700 -0.007 0.000 2.506 109 S HA 0.291 4.761 4.470 0.001 0.000 0.219 109 S C 0.930 175.708 174.600 0.297 0.000 1.031 109 S CA -0.100 58.216 58.200 0.193 0.000 0.911 109 S CB 0.295 63.545 63.200 0.083 0.000 0.812 109 S HN 0.477 nan 8.310 nan 0.000 0.497 110 I N 3.087 123.712 120.570 0.092 0.000 2.353 110 I HA 0.386 4.556 4.170 0.001 0.000 0.293 110 I C -0.382 175.755 176.117 0.034 0.000 0.992 110 I CA -0.575 60.807 61.300 0.136 0.000 1.268 110 I CB 0.904 38.907 38.000 0.005 0.000 1.387 110 I HN 0.348 nan 8.210 nan 0.000 0.478 111 H N 4.051 123.047 119.070 -0.123 0.000 2.782 111 H HA 0.416 4.973 4.556 0.001 0.000 0.347 111 H C -0.946 174.171 175.328 -0.352 0.000 1.038 111 H CA -0.917 54.980 56.048 -0.253 0.000 1.255 111 H CB 1.979 31.583 29.762 -0.262 0.000 1.623 111 H HN 0.554 nan 8.280 nan 0.000 0.525 112 S N 2.220 117.710 115.700 -0.350 0.000 2.536 112 S HA 0.653 5.123 4.470 0.001 0.000 0.298 112 S C -0.963 173.308 174.600 -0.549 0.000 1.083 112 S CA -0.931 57.115 58.200 -0.257 0.000 0.995 112 S CB 1.303 64.475 63.200 -0.047 0.000 1.058 112 S HN 0.334 nan 8.310 nan 0.000 0.488 113 F N 0.902 120.830 119.950 -0.037 0.000 2.427 113 F HA 0.464 4.992 4.527 0.001 0.000 0.348 113 F C 0.966 176.677 175.800 -0.148 0.000 1.125 113 F CA -0.838 57.093 58.000 -0.116 0.000 0.989 113 F CB 1.649 40.525 39.000 -0.207 0.000 1.165 113 F HN 0.628 nan 8.300 nan 0.000 0.442 114 Q N 1.455 121.168 119.800 -0.146 0.000 2.204 114 Q HA 0.162 4.503 4.340 0.001 0.000 0.209 114 Q C 0.192 176.155 176.000 -0.062 0.000 0.861 114 Q CA 0.049 55.653 55.803 -0.333 0.000 0.971 114 Q CB 0.275 28.574 28.738 -0.732 0.000 1.095 114 Q HN 0.736 nan 8.270 nan 0.000 0.486 115 N N 0.538 119.244 118.700 0.009 0.000 2.620 115 N HA 0.180 4.920 4.740 0.001 0.000 0.277 115 N C -1.327 174.195 175.510 0.020 0.000 1.726 115 N CA -0.002 53.067 53.050 0.033 0.000 0.840 115 N CB 0.570 39.081 38.487 0.040 0.000 1.379 115 N HN 0.085 nan 8.380 nan 0.000 0.506 116 L N 1.092 122.318 121.223 0.005 0.000 2.275 116 L HA 0.645 4.985 4.340 0.001 0.000 0.288 116 L C 0.530 177.386 176.870 -0.024 0.000 1.046 116 L CA -0.612 54.203 54.840 -0.042 0.000 0.805 116 L CB 1.652 43.656 42.059 -0.091 0.000 1.193 116 L HN 0.175 nan 8.230 nan 0.000 0.426 117 G N 3.619 112.393 108.800 -0.043 0.000 2.687 117 G HA2 0.606 4.566 3.960 0.001 0.000 0.301 117 G HA3 0.606 4.566 3.960 0.001 0.000 0.301 117 G C -1.088 173.741 174.900 -0.119 0.000 1.416 117 G CA -0.492 44.577 45.100 -0.052 0.000 1.005 117 G HN 0.314 nan 8.290 nan 0.000 0.509 118 I N 1.285 121.747 120.570 -0.179 0.000 2.471 118 I HA 0.169 4.339 4.170 0.001 0.000 0.286 118 I C 0.644 176.550 176.117 -0.351 0.000 1.079 118 I CA 0.266 61.341 61.300 -0.374 0.000 1.398 118 I CB 1.474 39.026 38.000 -0.746 0.000 1.403 118 I HN 0.307 nan 8.210 nan 0.000 0.530 119 Q N 6.172 125.767 119.800 -0.342 0.000 2.462 119 Q HA 0.293 4.634 4.340 0.001 0.000 0.247 119 Q C -0.819 174.906 176.000 -0.459 0.000 1.044 119 Q CA -0.699 54.924 55.803 -0.300 0.000 0.803 119 Q CB 1.232 29.871 28.738 -0.164 0.000 1.190 119 Q HN 0.905 nan 8.270 nan 0.000 0.507 120 C N 1.372 120.257 119.300 -0.693 0.000 2.637 120 C HA 0.521 4.981 4.460 0.001 0.000 0.418 120 C C 1.123 175.787 174.990 -0.543 0.000 1.319 120 C CA -1.099 57.294 59.018 -1.043 0.000 1.949 120 C CB -0.934 26.232 27.740 -0.957 0.000 2.639 120 C HN 0.579 nan 8.230 nan 0.000 0.594 121 V N 1.683 121.537 119.914 -0.100 0.000 3.083 121 V HA 0.458 4.578 4.120 0.001 0.000 0.306 121 V C 0.305 176.405 176.094 0.011 0.000 1.077 121 V CA -0.691 61.603 62.300 -0.011 0.000 1.073 121 V CB 0.634 32.507 31.823 0.083 0.000 1.081 121 V HN 1.124 nan 8.190 nan 0.000 0.474 122 K N 0.722 121.184 120.400 0.102 0.000 2.120 122 K HA 0.238 4.558 4.320 0.001 0.000 0.245 122 K C 1.030 177.715 176.600 0.141 0.000 1.024 122 K CA -0.314 56.097 56.287 0.207 0.000 0.906 122 K CB 1.014 33.624 32.500 0.185 0.000 1.051 122 K HN 0.827 nan 8.250 nan 0.000 0.491 123 K N 1.741 122.228 120.400 0.146 0.000 2.057 123 K HA -0.138 4.182 4.320 0.001 0.000 0.206 123 K C 1.690 178.327 176.600 0.062 0.000 1.050 123 K CA 1.821 58.168 56.287 0.100 0.000 0.935 123 K CB -0.090 32.469 32.500 0.098 0.000 0.715 123 K HN 0.639 nan 8.250 nan 0.000 0.439 124 R N -0.453 120.083 120.500 0.060 0.000 2.339 124 R HA 0.044 4.385 4.340 0.001 0.000 0.199 124 R C -0.115 176.201 176.300 0.027 0.000 1.018 124 R CA 1.192 57.315 56.100 0.038 0.000 1.036 124 R CB -0.000 30.322 30.300 0.037 0.000 0.899 124 R HN 0.041 nan 8.270 nan 0.000 0.473 125 D N 0.153 120.570 120.400 0.028 0.000 2.462 125 D HA 0.025 4.665 4.640 0.001 0.000 0.221 125 D C 0.967 177.258 176.300 -0.015 0.000 1.173 125 D CA -0.240 53.767 54.000 0.012 0.000 0.831 125 D CB 0.635 41.449 40.800 0.023 0.000 1.001 125 D HN 0.088 nan 8.370 nan 0.000 0.499 126 L N 1.068 122.277 121.223 -0.024 0.000 1.994 126 L HA -0.104 4.236 4.340 0.001 0.000 0.208 126 L C 1.825 178.627 176.870 -0.113 0.000 1.071 126 L CA 1.995 56.785 54.840 -0.083 0.000 0.745 126 L CB -0.236 41.783 42.059 -0.067 0.000 0.892 126 L HN -0.033 nan 8.230 nan 0.000 0.431 127 E N -1.102 119.059 120.200 -0.064 0.000 2.110 127 E HA -0.286 4.064 4.350 0.001 0.000 0.193 127 E C 2.102 178.672 176.600 -0.051 0.000 0.988 127 E CA 1.236 57.603 56.400 -0.055 0.000 0.804 127 E CB -0.085 29.602 29.700 -0.023 0.000 0.745 127 E HN 0.629 nan 8.360 nan 0.000 0.458 128 Q N 0.448 120.225 119.800 -0.038 0.000 2.050 128 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 128 Q C 2.163 178.139 176.000 -0.040 0.000 0.980 128 Q CA 1.374 57.161 55.803 -0.028 0.000 0.840 128 Q CB -0.108 28.622 28.738 -0.015 0.000 0.898 128 Q HN 0.226 nan 8.270 nan 0.000 0.424 129 A N 1.088 123.873 122.820 -0.058 0.000 1.883 129 A HA -0.205 4.116 4.320 0.001 0.000 0.217 129 A C 1.954 179.482 177.584 -0.094 0.000 1.186 129 A CA 1.516 53.511 52.037 -0.071 0.000 0.624 129 A CB -0.675 18.270 19.000 -0.091 0.000 0.822 129 A HN 0.469 nan 8.150 nan 0.000 0.444 130 I N -0.006 120.480 120.570 -0.141 0.000 2.202 130 I HA -0.152 4.018 4.170 0.001 0.000 0.242 130 I C 2.603 178.687 176.117 -0.056 0.000 1.091 130 I CA 1.670 62.890 61.300 -0.133 0.000 1.368 130 I CB -1.642 36.263 38.000 -0.159 0.000 1.058 130 I HN 0.222 nan 8.210 nan 0.000 0.410 131 S N 0.408 116.083 115.700 -0.042 0.000 2.387 131 S HA -0.238 4.233 4.470 0.001 0.000 0.230 131 S C 1.869 176.463 174.600 -0.010 0.000 1.035 131 S CA 1.304 59.493 58.200 -0.018 0.000 1.014 131 S CB -0.253 62.938 63.200 -0.014 0.000 0.836 131 S HN 0.532 nan 8.310 nan 0.000 0.466 132 Q N -0.150 119.642 119.800 -0.013 0.000 2.297 132 Q HA 0.066 4.407 4.340 0.001 0.000 0.204 132 Q C 2.125 178.132 176.000 0.013 0.000 0.962 132 Q CA 0.509 56.313 55.803 0.002 0.000 0.879 132 Q CB 0.049 28.787 28.738 0.000 0.000 0.947 132 Q HN 0.278 nan 8.270 nan 0.000 0.462 133 R N 0.201 120.701 120.500 -0.001 0.000 2.093 133 R HA 0.037 4.377 4.340 0.001 0.000 0.224 133 R C 2.030 178.332 176.300 0.003 0.000 1.101 133 R CA 0.800 56.903 56.100 0.005 0.000 0.979 133 R CB -0.269 30.024 30.300 -0.011 0.000 0.877 133 R HN 0.317 nan 8.270 nan 0.000 0.441 134 I N 0.760 121.331 120.570 0.002 0.000 2.130 134 I HA -0.232 3.939 4.170 0.001 0.000 0.234 134 I C 2.620 178.742 176.117 0.008 0.000 1.067 134 I CA 1.016 62.319 61.300 0.005 0.000 1.339 134 I CB -0.520 37.484 38.000 0.007 0.000 1.073 134 I HN 0.101 nan 8.210 nan 0.000 0.405 135 Q N 0.099 119.905 119.800 0.010 0.000 2.389 135 Q HA -0.256 4.084 4.340 0.001 0.000 0.213 135 Q C 1.768 177.780 176.000 0.021 0.000 0.989 135 Q CA 1.839 57.649 55.803 0.013 0.000 0.891 135 Q CB -0.069 28.676 28.738 0.011 0.000 0.923 135 Q HN 0.392 nan 8.270 nan 0.000 0.455 136 T N -1.139 113.432 114.554 0.027 0.000 3.069 136 T HA 0.133 4.483 4.350 0.001 0.000 0.252 136 T C -0.369 174.343 174.700 0.019 0.000 1.053 136 T CA 0.396 62.525 62.100 0.048 0.000 0.964 136 T CB -0.188 68.739 68.868 0.098 0.000 1.005 136 T HN 0.639 nan 8.240 nan 0.000 0.532 137 N N 1.950 120.647 118.700 -0.005 0.000 2.756 137 N HA -0.157 4.583 4.740 0.001 0.000 0.248 137 N C -0.904 174.549 175.510 -0.095 0.000 1.062 137 N CA 0.155 53.186 53.050 -0.032 0.000 0.696 137 N CB -1.013 37.460 38.487 -0.023 0.000 0.946 137 N HN 0.211 nan 8.380 nan 0.000 0.548 138 N N 1.480 120.123 118.700 -0.094 0.000 2.817 138 N HA 0.222 4.963 4.740 0.001 0.000 0.234 138 N C -1.375 174.057 175.510 -0.130 0.000 1.066 138 N CA -0.300 52.652 53.050 -0.164 0.000 0.926 138 N CB 0.273 38.695 38.487 -0.109 0.000 1.176 138 N HN 0.283 nan 8.380 nan 0.000 0.506 139 N N 3.820 122.405 118.700 -0.191 0.000 2.751 139 N HA 0.295 5.035 4.740 0.001 0.000 0.234 139 N C -2.264 172.985 175.510 -0.435 0.000 1.403 139 N CA -1.224 51.704 53.050 -0.204 0.000 0.747 139 N CB 1.325 39.727 38.487 -0.142 0.000 1.326 139 N HN 0.191 nan 8.380 nan 0.000 0.532 140 P HA -0.015 nan 4.420 nan 0.000 0.217 140 P C 0.340 177.131 177.300 -0.848 0.000 1.148 140 P CA 1.279 64.019 63.100 -0.600 0.000 0.828 140 P CB 0.052 31.446 31.700 -0.510 0.000 0.783 141 F N -3.004 116.790 119.950 -0.260 0.000 2.647 141 F HA 0.191 4.718 4.527 0.000 0.000 0.300 141 F C 0.685 176.449 175.800 -0.060 0.000 1.106 141 F CA -0.352 57.582 58.000 -0.110 0.000 1.313 141 F CB -0.755 38.252 39.000 0.012 0.000 1.007 141 F HN -0.016 nan 8.300 nan 0.000 0.536 142 H N -0.649 118.465 119.070 0.072 0.000 2.594 142 H HA -0.146 4.410 4.556 0.001 0.000 0.316 142 H C 0.259 175.627 175.328 0.066 0.000 1.107 142 H CA 0.213 56.288 56.048 0.045 0.000 1.133 142 H CB -1.786 27.986 29.762 0.018 0.000 1.459 142 H HN 0.013 nan 8.280 nan 0.000 0.411 143 V N 1.438 121.420 119.914 0.113 0.000 2.655 143 V HA 0.030 4.151 4.120 0.001 0.000 0.300 143 V C -1.298 174.834 176.094 0.062 0.000 1.044 143 V CA -0.801 61.550 62.300 0.085 0.000 1.095 143 V CB 0.731 32.590 31.823 0.060 0.000 0.952 143 V HN 0.139 nan 8.190 nan 0.000 0.485 144 P HA 0.022 nan 4.420 nan 0.000 0.264 144 P C 0.904 178.220 177.300 0.027 0.000 1.183 144 P CA -0.013 63.107 63.100 0.033 0.000 0.763 144 P CB 0.328 32.039 31.700 0.018 0.000 0.807 145 I N 2.906 123.492 120.570 0.028 0.000 2.454 145 I HA -0.166 4.004 4.170 0.001 0.000 0.254 145 I C 1.877 178.007 176.117 0.022 0.000 1.156 145 I CA 1.484 62.800 61.300 0.027 0.000 1.433 145 I CB -1.197 36.817 38.000 0.024 0.000 1.082 145 I HN 0.479 nan 8.210 nan 0.000 0.432 146 E N 1.025 121.233 120.200 0.014 0.000 2.338 146 E HA -0.179 4.171 4.350 0.001 0.000 0.197 146 E C 1.450 178.050 176.600 0.001 0.000 1.007 146 E CA 0.668 57.073 56.400 0.007 0.000 0.849 146 E CB -0.373 29.328 29.700 0.002 0.000 0.774 146 E HN 0.582 nan 8.360 nan 0.000 0.506 147 E N 0.769 120.967 120.200 -0.004 0.000 2.385 147 E HA -0.003 4.347 4.350 0.001 0.000 0.194 147 E C 1.118 177.704 176.600 -0.024 0.000 1.013 147 E CA 0.003 56.386 56.400 -0.028 0.000 0.866 147 E CB 0.130 29.805 29.700 -0.042 0.000 0.832 147 E HN 0.312 nan 8.360 nan 0.000 0.500 148 Q N 0.732 120.552 119.800 0.033 0.000 2.307 148 Q HA -0.025 4.315 4.340 0.001 0.000 0.216 148 Q C 1.417 177.528 176.000 0.184 0.000 0.931 148 Q CA 0.231 56.108 55.803 0.123 0.000 0.953 148 Q CB 0.038 28.846 28.738 0.116 0.000 1.006 148 Q HN 0.250 nan 8.270 nan 0.000 0.472 149 R N -1.792 118.766 120.500 0.096 0.000 2.369 149 R HA 0.186 4.526 4.340 0.001 0.000 0.210 149 R C 0.846 177.200 176.300 0.088 0.000 0.881 149 R CA 0.249 56.414 56.100 0.109 0.000 1.031 149 R CB -0.018 30.310 30.300 0.046 0.000 1.184 149 R HN 0.009 nan 8.270 nan 0.000 0.581 150 G N 1.816 110.594 108.800 -0.038 0.000 2.491 150 G HA2 0.071 4.032 3.960 0.001 0.000 0.238 150 G HA3 0.071 4.032 3.960 0.001 0.000 0.238 150 G C -0.936 173.862 174.900 -0.169 0.000 1.277 150 G CA -0.286 44.746 45.100 -0.113 0.000 0.851 150 G HN 0.259 nan 8.290 nan 0.000 0.573 151 D N -0.391 119.961 120.400 -0.079 0.000 2.622 151 D HA 0.081 4.722 4.640 0.001 0.000 0.227 151 D C -0.639 175.569 176.300 -0.154 0.000 1.159 151 D CA 1.431 55.421 54.000 -0.016 0.000 0.865 151 D CB 0.247 41.033 40.800 -0.024 0.000 1.207 151 D HN 0.336 nan 8.370 nan 0.000 0.492 152 Y N 0.040 120.280 120.300 -0.099 0.000 2.409 152 Y HA 0.238 4.788 4.550 0.001 0.000 0.343 152 Y C -0.073 175.762 175.900 -0.107 0.000 0.973 152 Y CA -1.181 56.821 58.100 -0.164 0.000 1.064 152 Y CB 1.510 39.795 38.460 -0.291 0.000 1.207 152 Y HN 0.278 nan 8.280 nan 0.000 0.452 153 D N 3.476 123.896 120.400 0.033 0.000 2.339 153 D HA 0.130 4.770 4.640 0.001 0.000 0.256 153 D C 0.199 176.612 176.300 0.188 0.000 1.214 153 D CA 0.236 54.296 54.000 0.100 0.000 0.877 153 D CB 0.835 41.691 40.800 0.094 0.000 1.111 153 D HN 0.641 nan 8.370 nan 0.000 0.478 154 L N 3.186 124.544 121.223 0.224 0.000 2.611 154 L HA 0.178 4.519 4.340 0.001 0.000 0.229 154 L C 1.025 178.243 176.870 0.580 0.000 1.137 154 L CA -0.061 55.000 54.840 0.368 0.000 0.901 154 L CB -0.133 42.120 42.059 0.322 0.000 1.098 154 L HN 0.280 nan 8.230 nan 0.000 0.456 155 N N 0.688 119.621 118.700 0.388 0.000 2.187 155 N HA 0.281 5.022 4.740 0.001 0.000 0.212 155 N C 0.054 175.714 175.510 0.250 0.000 1.152 155 N CA 0.192 53.396 53.050 0.256 0.000 0.872 155 N CB 1.662 40.223 38.487 0.124 0.000 1.025 155 N HN 0.172 nan 8.380 nan 0.000 0.514 156 A N 0.539 123.550 122.820 0.318 0.000 2.459 156 A HA 0.628 4.948 4.320 0.001 0.000 0.296 156 A C -0.495 177.156 177.584 0.112 0.000 1.039 156 A CA -0.614 51.454 52.037 0.052 0.000 0.698 156 A CB 1.240 20.143 19.000 -0.162 0.000 1.261 156 A HN -0.056 nan 8.150 nan 0.000 0.405 157 V N -0.236 119.674 119.914 -0.006 0.000 3.160 157 V HA 0.898 5.018 4.120 0.001 0.000 0.310 157 V C -0.712 175.325 176.094 -0.095 0.000 1.181 157 V CA -1.184 61.079 62.300 -0.062 0.000 1.047 157 V CB 2.007 33.637 31.823 -0.322 0.000 1.068 157 V HN 0.946 nan 8.190 nan 0.000 0.441 158 R N 1.367 121.825 120.500 -0.070 0.000 2.686 158 R HA 0.705 5.046 4.340 0.001 0.000 0.286 158 R C -1.082 175.128 176.300 -0.150 0.000 0.969 158 R CA -0.788 55.259 56.100 -0.089 0.000 0.898 158 R CB 2.201 32.468 30.300 -0.055 0.000 1.183 158 R HN 0.760 nan 8.270 nan 0.000 0.456 159 L N 1.438 122.533 121.223 -0.214 0.000 2.417 159 L HA 0.330 4.670 4.340 0.001 0.000 0.268 159 L C -0.202 176.373 176.870 -0.491 0.000 1.158 159 L CA -0.416 54.181 54.840 -0.405 0.000 0.819 159 L CB 1.238 42.975 42.059 -0.536 0.000 1.112 159 L HN 0.610 nan 8.230 nan 0.000 0.458 160 C N 3.752 122.708 119.300 -0.573 0.000 2.381 160 C HA 0.497 4.957 4.460 0.001 0.000 0.328 160 C C -0.397 174.271 174.990 -0.536 0.000 1.190 160 C CA -0.770 57.998 59.018 -0.416 0.000 1.369 160 C CB -0.142 27.497 27.740 -0.168 0.000 2.029 160 C HN 0.549 nan 8.230 nan 0.000 0.448 161 F N 4.681 124.572 119.950 -0.100 0.000 2.334 161 F HA 0.399 4.926 4.527 0.001 0.000 0.365 161 F C 0.715 176.456 175.800 -0.098 0.000 1.124 161 F CA -0.130 57.802 58.000 -0.113 0.000 1.166 161 F CB 0.681 39.618 39.000 -0.105 0.000 1.355 161 F HN 0.517 nan 8.300 nan 0.000 0.532 162 Q N 2.846 122.662 119.800 0.026 0.000 2.456 162 Q HA 0.440 4.780 4.340 0.001 0.000 0.234 162 Q C -0.733 175.270 176.000 0.006 0.000 1.061 162 Q CA -0.479 55.305 55.803 -0.032 0.000 0.896 162 Q CB 1.582 30.254 28.738 -0.111 0.000 1.233 162 Q HN 0.383 nan 8.270 nan 0.000 0.506 163 V N 2.470 122.385 119.914 0.002 0.000 2.427 163 V HA 0.359 4.480 4.120 0.001 0.000 0.286 163 V C 0.105 176.157 176.094 -0.070 0.000 1.034 163 V CA -0.498 61.787 62.300 -0.024 0.000 0.893 163 V CB 1.755 33.545 31.823 -0.054 0.000 0.982 163 V HN 0.657 nan 8.190 nan 0.000 0.452 164 T N 4.911 119.422 114.554 -0.073 0.000 2.772 164 T HA 0.571 4.922 4.350 0.001 0.000 0.288 164 T C 0.166 174.772 174.700 -0.157 0.000 0.994 164 T CA -0.369 61.673 62.100 -0.097 0.000 0.951 164 T CB 1.449 70.284 68.868 -0.055 0.000 0.933 164 T HN 0.622 nan 8.240 nan 0.000 0.447 165 V N 1.603 121.359 119.914 -0.263 0.000 4.862 165 V HA 0.783 4.903 4.120 0.001 0.000 0.277 165 V C -0.485 175.494 176.094 -0.193 0.000 1.408 165 V CA -1.070 60.964 62.300 -0.443 0.000 0.789 165 V CB 0.820 31.942 31.823 -1.169 0.000 1.327 165 V HN 0.592 nan 8.190 nan 0.000 0.433 166 R N 1.488 121.920 120.500 -0.114 0.000 2.673 166 R HA 0.505 4.845 4.340 0.001 0.000 0.281 166 R C -1.633 174.734 176.300 0.111 0.000 0.991 166 R CA -0.386 55.754 56.100 0.066 0.000 0.896 166 R CB 1.614 32.012 30.300 0.164 0.000 1.201 166 R HN 1.037 nan 8.270 nan 0.000 0.457 167 D N 1.290 121.731 120.400 0.067 0.000 2.437 167 D HA 0.331 4.972 4.640 0.001 0.000 0.259 167 D C -1.774 174.569 176.300 0.071 0.000 1.118 167 D CA -1.943 52.097 54.000 0.067 0.000 1.017 167 D CB 0.394 41.215 40.800 0.035 0.000 1.120 167 D HN 0.025 nan 8.370 nan 0.000 0.541 168 P HA -0.080 nan 4.420 nan 0.000 0.216 168 P C 1.075 178.396 177.300 0.035 0.000 1.153 168 P CA 2.457 65.584 63.100 0.045 0.000 0.858 168 P CB -0.122 31.600 31.700 0.036 0.000 0.789 169 A N -0.912 121.926 122.820 0.030 0.000 2.248 169 A HA 0.243 4.563 4.320 0.001 0.000 0.210 169 A C 1.671 179.270 177.584 0.026 0.000 1.174 169 A CA 1.030 53.081 52.037 0.023 0.000 0.750 169 A CB -1.620 17.390 19.000 0.017 0.000 0.780 169 A HN 0.280 nan 8.150 nan 0.000 0.478 170 G N -0.953 107.869 108.800 0.037 0.000 2.179 170 G HA2 -0.285 3.675 3.960 0.001 0.000 0.257 170 G HA3 -0.285 3.675 3.960 0.001 0.000 0.257 170 G C 0.289 175.209 174.900 0.034 0.000 1.010 170 G CA 0.554 45.678 45.100 0.041 0.000 0.736 170 G HN 0.686 nan 8.290 nan 0.000 0.513 171 R N -0.127 120.390 120.500 0.027 0.000 2.596 171 R HA 0.454 4.795 4.340 0.001 0.000 0.267 171 R C -2.593 173.713 176.300 0.011 0.000 1.026 171 R CA -2.077 54.033 56.100 0.016 0.000 1.087 171 R CB 0.746 31.052 30.300 0.010 0.000 1.132 171 R HN 0.008 nan 8.270 nan 0.000 0.531 172 P HA -0.025 nan 4.420 nan 0.000 0.267 172 P C -1.133 176.153 177.300 -0.023 0.000 1.209 172 P CA 0.117 63.209 63.100 -0.012 0.000 0.763 172 P CB 0.412 32.106 31.700 -0.011 0.000 0.816 173 L N 5.790 126.986 121.223 -0.044 0.000 2.377 173 L HA 0.402 4.742 4.340 0.001 0.000 0.270 173 L C -1.290 175.537 176.870 -0.073 0.000 0.991 173 L CA -0.920 53.888 54.840 -0.052 0.000 0.851 173 L CB 1.146 43.172 42.059 -0.055 0.000 1.218 173 L HN 0.109 nan 8.230 nan 0.000 0.420 174 L N 5.318 126.509 121.223 -0.053 0.000 2.325 174 L HA 0.369 4.710 4.340 0.001 0.000 0.284 174 L C -0.500 176.339 176.870 -0.051 0.000 1.089 174 L CA 0.177 54.984 54.840 -0.055 0.000 0.836 174 L CB 0.330 42.364 42.059 -0.042 0.000 1.184 174 L HN 0.531 nan 8.230 nan 0.000 0.444 175 L N 3.649 124.836 121.223 -0.061 0.000 2.472 175 L HA 0.229 4.570 4.340 0.001 0.000 0.260 175 L C 1.000 177.857 176.870 -0.022 0.000 1.209 175 L CA 0.397 55.215 54.840 -0.037 0.000 0.817 175 L CB 0.544 42.576 42.059 -0.045 0.000 1.106 175 L HN 0.744 nan 8.230 nan 0.000 0.479 176 T N 2.890 117.449 114.554 0.007 0.000 2.853 176 T HA 0.229 4.579 4.350 0.001 0.000 0.298 176 T C -2.275 172.430 174.700 0.008 0.000 0.978 176 T CA -1.025 61.081 62.100 0.009 0.000 1.152 176 T CB 0.236 69.131 68.868 0.046 0.000 0.914 176 T HN 0.328 nan 8.240 nan 0.000 0.539 177 P HA 0.199 nan 4.420 nan 0.000 0.264 177 P C -0.809 176.543 177.300 0.086 0.000 1.183 177 P CA -0.293 62.748 63.100 -0.098 0.000 0.763 177 P CB 0.342 31.743 31.700 -0.498 0.000 0.807 178 V N 1.726 121.721 119.914 0.136 0.000 2.735 178 V HA 0.629 4.749 4.120 0.001 0.000 0.310 178 V C -0.783 175.431 176.094 0.199 0.000 1.061 178 V CA -0.914 61.502 62.300 0.193 0.000 0.913 178 V CB 1.770 33.713 31.823 0.200 0.000 1.005 178 V HN 0.239 nan 8.190 nan 0.000 0.428 179 L N 3.689 124.991 121.223 0.133 0.000 2.330 179 L HA 0.800 5.140 4.340 0.001 0.000 0.271 179 L C 0.737 177.664 176.870 0.094 0.000 1.013 179 L CA -0.400 54.465 54.840 0.042 0.000 0.816 179 L CB 2.152 44.150 42.059 -0.103 0.000 1.287 179 L HN 1.033 nan 8.230 nan 0.000 0.435 180 S N -1.320 114.414 115.700 0.056 0.000 2.718 180 S HA 0.429 4.900 4.470 0.001 0.000 0.292 180 S C -0.076 174.589 174.600 0.107 0.000 1.125 180 S CA -0.770 57.471 58.200 0.068 0.000 1.013 180 S CB 0.611 63.854 63.200 0.072 0.000 1.192 180 S HN 0.562 nan 8.310 nan 0.000 0.535 181 H N 1.570 120.670 119.070 0.051 0.000 2.671 181 H HA 0.312 4.868 4.556 0.001 0.000 0.372 181 H C -2.051 173.273 175.328 -0.006 0.000 1.227 181 H CA -1.585 54.487 56.048 0.041 0.000 1.426 181 H CB 0.242 30.047 29.762 0.073 0.000 1.480 181 H HN 0.510 nan 8.280 nan 0.000 0.611 182 P HA 0.114 nan 4.420 nan 0.000 0.277 182 P C -0.544 176.630 177.300 -0.210 0.000 1.240 182 P CA 0.181 63.190 63.100 -0.152 0.000 0.798 182 P CB 1.172 32.680 31.700 -0.320 0.000 0.979 183 I N 2.262 122.672 120.570 -0.267 0.000 2.378 183 I HA 0.331 4.501 4.170 0.001 0.000 0.291 183 I C -0.014 175.992 176.117 -0.186 0.000 0.992 183 I CA -0.757 60.493 61.300 -0.083 0.000 1.154 183 I CB 0.784 38.815 38.000 0.052 0.000 1.315 183 I HN 0.153 nan 8.210 nan 0.000 0.448 184 F N 2.961 122.965 119.950 0.091 0.000 2.425 184 F HA 0.265 4.792 4.527 0.001 0.000 0.331 184 F C 0.616 176.203 175.800 -0.355 0.000 1.085 184 F CA -0.782 57.188 58.000 -0.050 0.000 1.028 184 F CB 0.761 39.730 39.000 -0.052 0.000 1.177 184 F HN 0.369 nan 8.300 nan 0.000 0.487 185 D N 1.716 121.717 120.400 -0.664 0.000 2.346 185 D HA -0.031 4.609 4.640 0.001 0.000 0.260 185 D C 0.781 176.853 176.300 -0.381 0.000 1.252 185 D CA 0.451 53.751 54.000 -1.166 0.000 0.895 185 D CB 0.286 40.322 40.800 -1.274 0.000 1.097 185 D HN 0.536 nan 8.370 nan 0.000 0.489 186 N N 3.011 121.570 118.700 -0.235 0.000 2.459 186 N HA -0.098 4.642 4.740 0.001 0.000 0.181 186 N C 1.657 177.122 175.510 -0.074 0.000 1.046 186 N CA 0.433 53.426 53.050 -0.095 0.000 0.904 186 N CB 0.103 38.567 38.487 -0.037 0.000 0.964 186 N HN 0.352 nan 8.380 nan 0.000 0.444 187 R N -0.070 120.377 120.500 -0.089 0.000 2.193 187 R HA 0.064 4.404 4.340 0.001 0.000 0.229 187 R C -0.284 176.000 176.300 -0.027 0.000 1.110 187 R CA 0.760 56.844 56.100 -0.028 0.000 0.988 187 R CB -0.079 30.231 30.300 0.017 0.000 0.871 187 R HN 0.134 nan 8.270 nan 0.000 0.458 188 A N 1.278 124.063 122.820 -0.059 0.000 2.260 188 A HA 0.345 4.666 4.320 0.001 0.000 0.312 188 A C -2.032 175.530 177.584 -0.037 0.000 1.321 188 A CA -1.701 50.316 52.037 -0.033 0.000 0.928 188 A CB 1.055 20.038 19.000 -0.028 0.000 1.158 188 A HN 0.084 nan 8.150 nan 0.000 0.542 189 P HA -0.254 nan 4.420 nan 0.000 0.216 189 P C 1.163 178.435 177.300 -0.046 0.000 1.154 189 P CA 2.068 65.148 63.100 -0.033 0.000 0.865 189 P CB 0.049 31.735 31.700 -0.023 0.000 0.789 190 N N -1.286 117.389 118.700 -0.041 0.000 2.309 190 N HA -0.112 4.628 4.740 0.001 0.000 0.182 190 N C 1.032 176.480 175.510 -0.103 0.000 1.018 190 N CA 2.095 55.111 53.050 -0.057 0.000 0.876 190 N CB -1.777 36.690 38.487 -0.033 0.000 0.972 190 N HN 0.192 nan 8.380 nan 0.000 0.434 191 T N -4.545 109.951 114.554 -0.097 0.000 3.044 191 T HA 0.584 4.935 4.350 0.001 0.000 0.260 191 T C 0.679 175.293 174.700 -0.144 0.000 1.019 191 T CA -0.257 61.739 62.100 -0.174 0.000 0.921 191 T CB -0.197 68.667 68.868 -0.006 0.000 1.053 191 T HN 0.392 nan 8.240 nan 0.000 0.533 192 A N 1.651 124.413 122.820 -0.097 0.000 2.406 192 A HA 0.396 4.716 4.320 0.001 0.000 0.243 192 A C 0.356 177.896 177.584 -0.073 0.000 1.082 192 A CA -0.505 51.490 52.037 -0.070 0.000 0.786 192 A CB 0.062 19.031 19.000 -0.052 0.000 1.029 192 A HN 0.583 nan 8.150 nan 0.000 0.495 193 E N 1.154 121.329 120.200 -0.043 0.000 2.290 193 E HA 0.339 4.689 4.350 0.001 0.000 0.277 193 E C -0.864 175.716 176.600 -0.034 0.000 1.035 193 E CA -0.302 56.078 56.400 -0.034 0.000 0.873 193 E CB 0.234 29.929 29.700 -0.008 0.000 1.029 193 E HN 0.525 nan 8.360 nan 0.000 0.419 194 L N 4.832 126.031 121.223 -0.040 0.000 2.416 194 L HA 0.224 4.564 4.340 0.001 0.000 0.272 194 L C 0.303 177.162 176.870 -0.019 0.000 1.161 194 L CA 0.416 55.236 54.840 -0.034 0.000 0.845 194 L CB 0.405 42.440 42.059 -0.040 0.000 1.119 194 L HN 0.552 nan 8.230 nan 0.000 0.464 195 K N 4.047 124.438 120.400 -0.014 0.000 2.616 195 K HA 0.403 4.724 4.320 0.001 0.000 0.255 195 K C -1.205 175.397 176.600 0.002 0.000 0.995 195 K CA -0.477 55.807 56.287 -0.004 0.000 0.860 195 K CB 1.234 33.734 32.500 -0.000 0.000 1.264 195 K HN 0.444 nan 8.250 nan 0.000 0.451 196 I N 4.749 125.324 120.570 0.007 0.000 2.436 196 I HA 0.004 4.174 4.170 0.001 0.000 0.289 196 I C 0.959 177.091 176.117 0.026 0.000 1.083 196 I CA -0.465 60.846 61.300 0.020 0.000 1.372 196 I CB 0.771 38.786 38.000 0.025 0.000 1.408 196 I HN 0.802 nan 8.210 nan 0.000 0.516 197 C N 5.060 124.379 119.300 0.032 0.000 2.541 197 C HA 0.199 4.660 4.460 0.001 0.000 0.284 197 C C 1.224 176.238 174.990 0.039 0.000 1.341 197 C CA 0.133 59.170 59.018 0.032 0.000 1.732 197 C CB -0.346 27.412 27.740 0.030 0.000 2.126 197 C HN 0.729 nan 8.230 nan 0.000 0.505 198 R N -0.827 119.705 120.500 0.053 0.000 2.707 198 R HA 0.662 5.003 4.340 0.001 0.000 0.272 198 R C -2.221 174.129 176.300 0.083 0.000 1.011 198 R CA -0.178 55.958 56.100 0.059 0.000 0.893 198 R CB 1.918 32.250 30.300 0.054 0.000 1.233 198 R HN 0.037 nan 8.270 nan 0.000 0.464 199 V N 2.938 122.902 119.914 0.083 0.000 2.808 199 V HA 0.206 4.326 4.120 0.001 0.000 0.308 199 V C 0.543 176.687 176.094 0.084 0.000 1.099 199 V CA -0.563 61.803 62.300 0.109 0.000 0.920 199 V CB 2.062 33.966 31.823 0.136 0.000 1.014 199 V HN 0.986 nan 8.190 nan 0.000 0.425 200 N N 3.014 121.771 118.700 0.094 0.000 2.036 200 N HA -0.155 4.585 4.740 0.001 0.000 0.199 200 N C 0.394 175.914 175.510 0.016 0.000 1.036 200 N CA 2.110 55.183 53.050 0.039 0.000 0.870 200 N CB 0.174 38.690 38.487 0.049 0.000 1.055 200 N HN 0.730 nan 8.380 nan 0.000 0.436 201 R N -0.902 119.624 120.500 0.045 0.000 2.707 201 R HA 0.314 4.654 4.340 0.001 0.000 0.272 201 R C -1.361 174.987 176.300 0.080 0.000 1.011 201 R CA -0.851 55.266 56.100 0.028 0.000 0.893 201 R CB 0.634 30.940 30.300 0.010 0.000 1.233 201 R HN 0.035 nan 8.270 nan 0.000 0.464 202 N N -0.436 118.254 118.700 -0.016 0.000 2.291 202 N HA 0.123 4.863 4.740 0.001 0.000 0.244 202 N C -1.124 174.020 175.510 -0.609 0.000 1.216 202 N CA -0.320 52.687 53.050 -0.072 0.000 0.879 202 N CB 0.968 39.427 38.487 -0.047 0.000 1.167 202 N HN 0.688 nan 8.380 nan 0.000 0.515 203 S N -2.275 113.056 115.700 -0.615 0.000 2.638 203 S HA 0.942 5.412 4.470 0.001 0.000 0.274 203 S C -0.384 173.954 174.600 -0.438 0.000 1.157 203 S CA -0.338 57.310 58.200 -0.920 0.000 0.826 203 S CB 2.068 64.978 63.200 -0.483 0.000 1.139 203 S HN 0.533 nan 8.310 nan 0.000 0.474 204 G N 0.097 108.709 108.800 -0.312 0.000 2.368 204 G HA2 0.501 4.461 3.960 0.001 0.000 0.293 204 G HA3 0.501 4.461 3.960 0.001 0.000 0.293 204 G C -0.916 174.015 174.900 0.052 0.000 1.467 204 G CA -0.130 44.969 45.100 -0.001 0.000 0.804 204 G HN 1.243 nan 8.290 nan 0.000 0.535 205 S N -1.344 114.420 115.700 0.107 0.000 2.572 205 S HA 0.192 4.662 4.470 0.001 0.000 0.279 205 S C 1.854 176.645 174.600 0.318 0.000 1.341 205 S CA 0.155 58.446 58.200 0.152 0.000 1.043 205 S CB -0.044 63.218 63.200 0.104 0.000 0.887 205 S HN 1.694 nan 8.310 nan 0.000 0.516 206 C N 4.476 123.954 119.300 0.297 0.000 2.525 206 C HA 0.259 4.719 4.460 0.001 0.000 0.279 206 C C 1.493 176.580 174.990 0.162 0.000 1.437 206 C CA -0.425 58.765 59.018 0.288 0.000 1.704 206 C CB -2.026 25.800 27.740 0.142 0.000 1.672 206 C HN 0.726 nan 8.230 nan 0.000 0.582 207 L N 1.230 122.551 121.223 0.163 0.000 2.616 207 L HA 0.412 4.752 4.340 0.001 0.000 0.229 207 L C 1.698 178.643 176.870 0.125 0.000 1.110 207 L CA 1.444 56.347 54.840 0.105 0.000 0.884 207 L CB -1.025 41.079 42.059 0.075 0.000 1.115 207 L HN 0.702 nan 8.230 nan 0.000 0.481 208 G N -0.436 108.481 108.800 0.195 0.000 2.752 208 G HA2 0.130 4.090 3.960 0.001 0.000 0.234 208 G HA3 0.130 4.090 3.960 0.001 0.000 0.234 208 G C 0.794 175.754 174.900 0.100 0.000 1.367 208 G CA -0.299 44.901 45.100 0.167 0.000 0.879 208 G HN 0.995 nan 8.290 nan 0.000 0.563 209 G N -1.764 107.080 108.800 0.073 0.000 2.176 209 G HA2 -0.179 3.781 3.960 0.001 0.000 0.232 209 G HA3 -0.179 3.781 3.960 0.001 0.000 0.232 209 G C 0.065 174.988 174.900 0.039 0.000 0.986 209 G CA 0.990 46.123 45.100 0.056 0.000 0.643 209 G HN 1.277 nan 8.290 nan 0.000 0.522 210 D N 1.304 121.723 120.400 0.033 0.000 2.317 210 D HA 0.299 4.939 4.640 0.001 0.000 0.252 210 D C 0.495 176.767 176.300 -0.047 0.000 1.174 210 D CA 0.013 54.020 54.000 0.012 0.000 0.866 210 D CB 1.356 42.181 40.800 0.042 0.000 1.127 210 D HN 0.532 nan 8.370 nan 0.000 0.467 211 E N 2.355 122.531 120.200 -0.039 0.000 2.373 211 E HA 0.270 4.621 4.350 0.001 0.000 0.267 211 E C -0.604 175.908 176.600 -0.148 0.000 1.032 211 E CA -0.141 56.212 56.400 -0.078 0.000 0.889 211 E CB 0.737 30.457 29.700 0.033 0.000 0.984 211 E HN 0.398 nan 8.360 nan 0.000 0.425 212 I N 3.642 123.992 120.570 -0.367 0.000 2.619 212 I HA 0.236 4.406 4.170 0.001 0.000 0.292 212 I C -1.148 174.893 176.117 -0.126 0.000 1.100 212 I CA -0.814 60.280 61.300 -0.344 0.000 1.043 212 I CB 1.383 38.911 38.000 -0.788 0.000 1.239 212 I HN 0.463 nan 8.210 nan 0.000 0.420 213 F N 6.288 126.145 119.950 -0.155 0.000 2.385 213 F HA 0.463 4.990 4.527 0.001 0.000 0.360 213 F C -0.342 175.463 175.800 0.009 0.000 1.122 213 F CA -0.563 57.401 58.000 -0.060 0.000 1.090 213 F CB 1.398 40.374 39.000 -0.039 0.000 1.150 213 F HN 0.146 nan 8.300 nan 0.000 0.472 214 L N 5.703 127.024 121.223 0.163 0.000 2.333 214 L HA 0.570 4.910 4.340 0.001 0.000 0.280 214 L C -1.262 175.668 176.870 0.100 0.000 1.004 214 L CA -0.561 54.379 54.840 0.165 0.000 0.820 214 L CB 1.223 43.427 42.059 0.242 0.000 1.247 214 L HN 0.409 nan 8.230 nan 0.000 0.416 215 L N 5.406 126.688 121.223 0.098 0.000 2.295 215 L HA 0.656 4.996 4.340 0.001 0.000 0.285 215 L C -0.293 176.604 176.870 0.046 0.000 1.035 215 L CA -0.599 54.284 54.840 0.072 0.000 0.806 215 L CB 1.231 43.338 42.059 0.080 0.000 1.214 215 L HN 0.832 nan 8.230 nan 0.000 0.426 216 C N -0.667 118.648 119.300 0.026 0.000 3.236 216 C HA 0.596 5.057 4.460 0.001 0.000 0.312 216 C C -0.228 174.764 174.990 0.002 0.000 1.374 216 C CA -1.088 57.937 59.018 0.011 0.000 1.455 216 C CB 1.697 29.435 27.740 -0.004 0.000 1.834 216 C HN 0.658 nan 8.230 nan 0.000 0.460 217 D N 0.565 120.963 120.400 -0.002 0.000 2.369 217 D HA 0.287 4.927 4.640 0.001 0.000 0.241 217 D C -0.107 176.184 176.300 -0.016 0.000 1.271 217 D CA 0.253 54.249 54.000 -0.007 0.000 0.942 217 D CB 0.441 41.236 40.800 -0.008 0.000 1.129 217 D HN 0.531 nan 8.370 nan 0.000 0.476 218 K N -0.181 120.208 120.400 -0.018 0.000 2.511 218 K HA 0.212 4.533 4.320 0.001 0.000 0.280 218 K C -0.412 176.172 176.600 -0.027 0.000 1.008 218 K CA 0.147 56.419 56.287 -0.025 0.000 1.050 218 K CB 0.116 32.602 32.500 -0.023 0.000 0.889 218 K HN 0.246 nan 8.250 nan 0.000 0.484 219 V N -0.061 119.836 119.914 -0.028 0.000 3.078 219 V HA 0.412 4.532 4.120 0.001 0.000 0.311 219 V C -1.058 175.025 176.094 -0.018 0.000 1.138 219 V CA -1.093 61.193 62.300 -0.024 0.000 1.007 219 V CB 2.140 33.950 31.823 -0.022 0.000 1.045 219 V HN 0.657 nan 8.190 nan 0.000 0.432 220 Q N 2.002 121.795 119.800 -0.012 0.000 2.360 220 Q HA 0.309 4.650 4.340 0.001 0.000 0.254 220 Q C 0.954 176.963 176.000 0.015 0.000 0.975 220 Q CA -0.341 55.460 55.803 -0.004 0.000 0.912 220 Q CB 1.843 30.576 28.738 -0.009 0.000 1.212 220 Q HN 0.930 nan 8.270 nan 0.000 0.452 221 K N 2.063 122.478 120.400 0.024 0.000 2.189 221 K HA -0.261 4.059 4.320 0.001 0.000 0.207 221 K C 1.019 177.657 176.600 0.065 0.000 1.046 221 K CA 1.921 58.244 56.287 0.060 0.000 0.928 221 K CB 0.043 32.575 32.500 0.053 0.000 0.720 221 K HN 0.509 nan 8.250 nan 0.000 0.458 222 E N 0.816 121.034 120.200 0.030 0.000 2.494 222 E HA -0.068 4.282 4.350 0.001 0.000 0.193 222 E C -0.270 176.330 176.600 -0.000 0.000 1.074 222 E CA 0.549 56.956 56.400 0.013 0.000 0.867 222 E CB 0.154 29.855 29.700 0.002 0.000 0.924 222 E HN 0.371 nan 8.360 nan 0.000 0.502 223 D N 0.248 120.652 120.400 0.007 0.000 3.060 223 D HA 0.300 4.941 4.640 0.001 0.000 0.326 223 D C -1.576 174.724 176.300 0.000 0.000 1.253 223 D CA -0.422 53.571 54.000 -0.011 0.000 0.737 223 D CB -0.080 40.706 40.800 -0.023 0.000 1.260 223 D HN 0.087 nan 8.370 nan 0.000 0.542 224 I N 0.122 120.714 120.570 0.036 0.000 2.913 224 I HA 0.541 4.711 4.170 0.001 0.000 0.302 224 I C -1.439 174.762 176.117 0.141 0.000 1.246 224 I CA -0.397 60.948 61.300 0.074 0.000 1.010 224 I CB 2.038 40.099 38.000 0.101 0.000 1.259 224 I HN 0.005 nan 8.210 nan 0.000 0.434 225 E N 3.743 124.016 120.200 0.121 0.000 2.430 225 E HA 0.615 4.965 4.350 0.001 0.000 0.279 225 E C -1.781 174.871 176.600 0.087 0.000 1.003 225 E CA -0.895 55.585 56.400 0.134 0.000 0.801 225 E CB 2.563 32.263 29.700 0.001 0.000 1.313 225 E HN 0.257 nan 8.360 nan 0.000 0.459 226 V N 2.098 122.054 119.914 0.070 0.000 2.357 226 V HA 0.244 4.364 4.120 0.001 0.000 0.284 226 V C -1.287 174.846 176.094 0.066 0.000 1.018 226 V CA -0.716 61.527 62.300 -0.095 0.000 0.841 226 V CB 0.635 32.147 31.823 -0.518 0.000 0.991 226 V HN 0.564 nan 8.190 nan 0.000 0.437 227 Y N 5.904 126.126 120.300 -0.131 0.000 2.369 227 Y HA 0.633 5.183 4.550 0.001 0.000 0.337 227 Y C -0.754 175.046 175.900 -0.167 0.000 0.961 227 Y CA -1.635 56.409 58.100 -0.093 0.000 1.186 227 Y CB 0.874 39.273 38.460 -0.102 0.000 1.139 227 Y HN 0.522 nan 8.280 nan 0.000 0.494 228 F N 4.005 123.709 119.950 -0.409 0.000 2.420 228 F HA 0.458 4.986 4.527 0.001 0.000 0.352 228 F C 0.634 175.994 175.800 -0.733 0.000 1.108 228 F CA 0.042 57.818 58.000 -0.374 0.000 1.162 228 F CB 1.520 40.432 39.000 -0.146 0.000 1.118 228 F HN 0.363 nan 8.300 nan 0.000 0.510 229 T N 2.034 116.413 114.554 -0.291 0.000 2.912 229 T HA 0.803 5.153 4.350 0.001 0.000 0.299 229 T C -0.511 174.304 174.700 0.192 0.000 1.052 229 T CA -0.652 61.289 62.100 -0.265 0.000 0.996 229 T CB 1.468 70.099 68.868 -0.396 0.000 1.070 229 T HN 0.886 nan 8.240 nan 0.000 0.465 230 G N 3.086 112.061 108.800 0.292 0.000 2.673 230 G HA2 0.617 4.578 3.960 0.001 0.000 0.292 230 G HA3 0.617 4.578 3.960 0.001 0.000 0.292 230 G C -3.332 171.741 174.900 0.288 0.000 1.450 230 G CA -1.108 44.225 45.100 0.388 0.000 0.837 230 G HN 0.523 nan 8.290 nan 0.000 0.505 231 P HA 0.278 nan 4.420 nan 0.000 0.263 231 P C 1.047 178.452 177.300 0.176 0.000 1.195 231 P CA 1.685 64.880 63.100 0.159 0.000 0.762 231 P CB 0.929 32.704 31.700 0.125 0.000 0.799 232 G N 1.228 110.111 108.800 0.137 0.000 2.166 232 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 232 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 232 G C -0.557 174.462 174.900 0.199 0.000 0.986 232 G CA -0.049 45.127 45.100 0.125 0.000 0.683 232 G HN 0.572 nan 8.290 nan 0.000 0.527 233 W N 0.628 121.927 121.300 -0.003 0.000 3.132 233 W HA 0.669 5.329 4.660 0.001 0.000 0.337 233 W C -0.926 175.588 176.519 -0.008 0.000 1.082 233 W CA -1.019 56.310 57.345 -0.028 0.000 1.242 233 W CB 1.177 30.607 29.460 -0.050 0.000 1.354 233 W HN 0.098 nan 8.180 nan 0.000 0.461 234 E N 4.204 123.981 120.200 -0.705 0.000 2.275 234 E HA 0.782 5.132 4.350 0.001 0.000 0.270 234 E C -0.792 175.318 176.600 -0.817 0.000 0.882 234 E CA -0.791 55.169 56.400 -0.733 0.000 0.758 234 E CB 2.104 31.676 29.700 -0.213 0.000 1.195 234 E HN 0.455 nan 8.360 nan 0.000 0.419 235 A N 2.895 125.219 122.820 -0.826 0.000 2.568 235 A HA 0.778 5.098 4.320 0.001 0.000 0.291 235 A C -1.276 176.221 177.584 -0.146 0.000 1.159 235 A CA -0.819 50.958 52.037 -0.434 0.000 0.679 235 A CB 1.623 20.360 19.000 -0.438 0.000 1.285 235 A HN 0.494 nan 8.150 nan 0.000 0.428 236 R N -0.459 120.025 120.500 -0.027 0.000 2.807 236 R HA 0.575 4.915 4.340 0.001 0.000 0.276 236 R C 0.071 176.414 176.300 0.071 0.000 0.979 236 R CA -0.516 55.628 56.100 0.074 0.000 0.928 236 R CB 2.154 32.473 30.300 0.031 0.000 1.191 236 R HN 0.996 nan 8.270 nan 0.000 0.471 237 G N 0.699 109.576 108.800 0.129 0.000 2.442 237 G HA2 0.195 4.156 3.960 0.001 0.000 0.249 237 G HA3 0.195 4.156 3.960 0.001 0.000 0.249 237 G C -0.412 174.610 174.900 0.204 0.000 1.263 237 G CA -0.258 44.941 45.100 0.165 0.000 0.846 237 G HN 0.417 nan 8.290 nan 0.000 0.555 238 S N 0.520 116.392 115.700 0.287 0.000 2.525 238 S HA 0.771 5.241 4.470 0.001 0.000 0.278 238 S C -0.552 174.265 174.600 0.362 0.000 1.234 238 S CA -0.321 57.983 58.200 0.174 0.000 1.058 238 S CB 0.611 63.884 63.200 0.122 0.000 0.983 238 S HN 0.891 nan 8.310 nan 0.000 0.495 239 F N -1.232 118.766 119.950 0.079 0.000 2.890 239 F HA 0.620 5.147 4.527 0.001 0.000 0.326 239 F C -0.859 174.961 175.800 0.035 0.000 1.143 239 F CA -1.194 56.850 58.000 0.074 0.000 0.906 239 F CB 0.359 39.427 39.000 0.113 0.000 1.303 239 F HN 0.519 nan 8.300 nan 0.000 0.447 240 S N 0.308 116.169 115.700 0.270 0.000 2.648 240 S HA 0.399 4.870 4.470 0.001 0.000 0.305 240 S C 0.195 174.947 174.600 0.254 0.000 1.094 240 S CA -0.582 57.696 58.200 0.129 0.000 0.983 240 S CB 2.047 65.293 63.200 0.076 0.000 1.101 240 S HN 0.876 nan 8.310 nan 0.000 0.514 241 Q N 0.582 120.469 119.800 0.144 0.000 2.217 241 Q HA -0.191 4.149 4.340 0.001 0.000 0.209 241 Q C 2.315 178.387 176.000 0.121 0.000 0.988 241 Q CA 1.742 57.633 55.803 0.146 0.000 0.878 241 Q CB -0.670 28.113 28.738 0.075 0.000 0.909 241 Q HN 0.924 nan 8.270 nan 0.000 0.424 242 A N 1.312 124.190 122.820 0.097 0.000 2.024 242 A HA -0.202 4.119 4.320 0.001 0.000 0.220 242 A C 1.403 179.030 177.584 0.072 0.000 1.164 242 A CA 1.571 53.652 52.037 0.073 0.000 0.643 242 A CB -0.221 18.814 19.000 0.058 0.000 0.806 242 A HN 0.268 nan 8.150 nan 0.000 0.451 243 D N -0.337 120.125 120.400 0.102 0.000 2.347 243 D HA 0.042 4.682 4.640 0.001 0.000 0.215 243 D C 0.169 176.451 176.300 -0.031 0.000 0.976 243 D CA 0.439 54.463 54.000 0.041 0.000 0.884 243 D CB 0.012 40.871 40.800 0.099 0.000 0.915 243 D HN 0.217 nan 8.370 nan 0.000 0.526 244 V N 2.118 122.042 119.914 0.017 0.000 2.372 244 V HA 0.014 4.135 4.120 0.001 0.000 0.261 244 V C 0.083 176.194 176.094 0.027 0.000 1.055 244 V CA -0.602 61.685 62.300 -0.022 0.000 0.930 244 V CB 0.205 32.036 31.823 0.014 0.000 1.031 244 V HN 0.074 nan 8.190 nan 0.000 0.479 245 H N 6.996 126.017 119.070 -0.082 0.000 2.864 245 H HA 0.298 4.854 4.556 0.001 0.000 0.281 245 H C 0.873 176.184 175.328 -0.029 0.000 1.093 245 H CA -0.329 55.689 56.048 -0.050 0.000 1.453 245 H CB 0.095 29.823 29.762 -0.057 0.000 1.462 245 H HN 0.497 nan 8.280 nan 0.000 0.480 246 R N 4.501 124.753 120.500 -0.413 0.000 3.266 246 R HA -0.299 4.041 4.340 0.001 0.000 0.245 246 R C 0.423 176.605 176.300 -0.197 0.000 0.941 246 R CA 1.227 57.115 56.100 -0.353 0.000 0.638 246 R CB -2.155 27.816 30.300 -0.547 0.000 1.019 246 R HN 1.061 nan 8.270 nan 0.000 0.462 247 Q N -3.252 116.479 119.800 -0.114 0.000 2.224 247 Q HA -0.289 4.051 4.340 0.001 0.000 0.189 247 Q C 0.932 176.896 176.000 -0.060 0.000 0.639 247 Q CA 1.899 57.661 55.803 -0.068 0.000 1.436 247 Q CB -1.554 27.151 28.738 -0.056 0.000 1.626 247 Q HN 0.570 nan 8.270 nan 0.000 0.768 248 V N -4.669 115.203 119.914 -0.071 0.000 3.380 248 V HA 0.789 4.909 4.120 0.001 0.000 0.307 248 V C 0.112 176.206 176.094 -0.000 0.000 1.434 248 V CA 0.485 62.765 62.300 -0.032 0.000 1.075 248 V CB 1.140 32.947 31.823 -0.026 0.000 0.954 248 V HN 0.377 nan 8.190 nan 0.000 0.444 249 A N 0.811 123.630 122.820 -0.001 0.000 2.517 249 A HA 0.870 5.190 4.320 0.001 0.000 0.297 249 A C -1.136 176.404 177.584 -0.074 0.000 1.050 249 A CA -0.495 51.547 52.037 0.008 0.000 0.694 249 A CB 1.571 20.626 19.000 0.091 0.000 1.277 249 A HN 0.356 nan 8.150 nan 0.000 0.400 250 I N 2.290 122.784 120.570 -0.127 0.000 2.466 250 I HA 0.425 4.596 4.170 0.001 0.000 0.289 250 I C -0.830 175.146 176.117 -0.235 0.000 1.026 250 I CA -1.044 60.105 61.300 -0.252 0.000 1.078 250 I CB 2.064 39.838 38.000 -0.377 0.000 1.249 250 I HN 0.294 nan 8.210 nan 0.000 0.429 251 V N 7.175 126.884 119.914 -0.342 0.000 2.347 251 V HA 0.477 4.597 4.120 0.001 0.000 0.280 251 V C -0.348 175.698 176.094 -0.080 0.000 1.021 251 V CA -0.403 61.663 62.300 -0.391 0.000 0.847 251 V CB 0.683 32.125 31.823 -0.635 0.000 0.990 251 V HN 0.616 nan 8.190 nan 0.000 0.444 252 F N 3.728 123.607 119.950 -0.119 0.000 2.675 252 F HA 0.862 5.389 4.527 0.001 0.000 0.324 252 F C -0.546 175.312 175.800 0.095 0.000 1.106 252 F CA -1.388 56.645 58.000 0.055 0.000 0.970 252 F CB 1.533 40.610 39.000 0.128 0.000 1.385 252 F HN 0.114 nan 8.300 nan 0.000 0.489 253 R N 1.147 121.848 120.500 0.336 0.000 2.589 253 R HA 0.394 4.734 4.340 0.001 0.000 0.293 253 R C -0.813 175.636 176.300 0.248 0.000 0.963 253 R CA -0.584 55.602 56.100 0.143 0.000 0.905 253 R CB 1.798 32.177 30.300 0.131 0.000 1.144 253 R HN 0.953 nan 8.270 nan 0.000 0.459 254 T N 0.666 115.250 114.554 0.051 0.000 2.919 254 T HA 0.266 4.617 4.350 0.001 0.000 0.302 254 T C -1.922 172.750 174.700 -0.047 0.000 1.031 254 T CA -1.285 60.770 62.100 -0.076 0.000 1.127 254 T CB 0.785 69.534 68.868 -0.198 0.000 0.952 254 T HN 0.311 nan 8.240 nan 0.000 0.540 255 P HA 0.339 nan 4.420 nan 0.000 0.276 255 P C -2.864 174.537 177.300 0.167 0.000 1.244 255 P CA -1.986 61.126 63.100 0.021 0.000 0.801 255 P CB -0.313 31.378 31.700 -0.014 0.000 1.006 256 P HA 0.199 nan 4.420 nan 0.000 0.281 256 P C -0.320 177.025 177.300 0.077 0.000 1.252 256 P CA 0.003 63.178 63.100 0.126 0.000 0.778 256 P CB 0.067 31.816 31.700 0.081 0.000 0.895 257 Y N 2.961 122.986 120.300 -0.457 0.000 2.385 257 Y HA 0.166 4.716 4.550 0.001 0.000 0.346 257 Y C 1.708 177.221 175.900 -0.644 0.000 1.270 257 Y CA -0.214 57.222 58.100 -1.106 0.000 1.472 257 Y CB 0.836 38.376 38.460 -1.534 0.000 1.354 257 Y HN 0.512 nan 8.280 nan 0.000 0.611 258 A N 1.972 123.718 122.820 -1.790 0.000 1.865 258 A HA -0.189 4.131 4.320 0.001 0.000 0.217 258 A C 0.848 178.061 177.584 -0.619 0.000 1.191 258 A CA 1.695 53.155 52.037 -0.962 0.000 0.623 258 A CB -0.642 17.778 19.000 -0.967 0.000 0.826 258 A HN 0.791 nan 8.150 nan 0.000 0.444 259 D N -0.200 119.787 120.400 -0.689 0.000 2.336 259 D HA 0.257 4.897 4.640 0.001 0.000 0.249 259 D C -2.133 174.105 176.300 -0.104 0.000 1.213 259 D CA -1.739 52.119 54.000 -0.236 0.000 0.870 259 D CB 1.102 41.855 40.800 -0.080 0.000 1.076 259 D HN 0.061 nan 8.370 nan 0.000 0.483 260 P HA 0.050 nan 4.420 nan 0.000 0.245 260 P C -0.301 176.998 177.300 -0.002 0.000 1.212 260 P CA 0.297 63.377 63.100 -0.032 0.000 0.774 260 P CB 0.248 31.928 31.700 -0.034 0.000 0.999 261 S N -1.618 114.082 115.700 -0.000 0.000 2.472 261 S HA 0.291 4.761 4.470 0.001 0.000 0.191 261 S C -0.147 174.463 174.600 0.017 0.000 1.244 261 S CA -0.724 57.482 58.200 0.009 0.000 1.227 261 S CB -0.672 62.528 63.200 0.001 0.000 1.381 261 S HN -0.188 nan 8.310 nan 0.000 0.394 262 L N 1.886 123.128 121.223 0.033 0.000 2.499 262 L HA 0.282 4.622 4.340 0.001 0.000 0.281 262 L C 0.856 177.738 176.870 0.020 0.000 1.234 262 L CA 1.393 56.254 54.840 0.035 0.000 0.839 262 L CB 0.147 42.232 42.059 0.044 0.000 1.104 262 L HN 0.621 nan 8.230 nan 0.000 0.500 263 Q N 1.921 121.729 119.800 0.013 0.000 2.063 263 Q HA 0.668 5.009 4.340 0.001 0.000 0.245 263 Q C -1.046 174.955 176.000 0.002 0.000 0.828 263 Q CA 0.015 55.821 55.803 0.007 0.000 1.089 263 Q CB 1.078 29.819 28.738 0.006 0.000 1.232 263 Q HN 0.679 nan 8.270 nan 0.000 0.445 264 A N 0.488 123.308 122.820 -0.001 0.000 2.594 264 A HA 0.508 4.828 4.320 0.001 0.000 0.301 264 A C -3.037 174.536 177.584 -0.018 0.000 1.022 264 A CA -1.142 50.890 52.037 -0.009 0.000 0.738 264 A CB 0.499 19.496 19.000 -0.005 0.000 1.263 264 A HN -0.057 nan 8.150 nan 0.000 0.409 265 P HA 0.295 nan 4.420 nan 0.000 0.265 265 P C -0.601 176.669 177.300 -0.050 0.000 1.193 265 P CA 0.086 63.157 63.100 -0.049 0.000 0.765 265 P CB 0.897 32.562 31.700 -0.058 0.000 0.823 266 V N 4.813 124.682 119.914 -0.075 0.000 2.483 266 V HA 0.384 4.504 4.120 0.001 0.000 0.297 266 V C -0.249 175.806 176.094 -0.065 0.000 1.027 266 V CA -0.844 61.402 62.300 -0.090 0.000 0.855 266 V CB 1.226 32.926 31.823 -0.206 0.000 0.995 266 V HN 0.389 nan 8.190 nan 0.000 0.424 267 R N 3.878 124.370 120.500 -0.012 0.000 2.490 267 R HA 0.735 5.075 4.340 0.001 0.000 0.278 267 R C -0.530 175.836 176.300 0.110 0.000 1.069 267 R CA -0.022 56.101 56.100 0.038 0.000 1.080 267 R CB 1.738 32.056 30.300 0.030 0.000 1.030 267 R HN 0.805 nan 8.270 nan 0.000 0.491 268 V N -1.793 118.251 119.914 0.216 0.000 3.202 268 V HA 0.567 4.687 4.120 0.001 0.000 0.306 268 V C -0.544 175.708 176.094 0.264 0.000 1.283 268 V CA -0.964 61.523 62.300 0.312 0.000 1.065 268 V CB 2.226 34.383 31.823 0.557 0.000 1.079 268 V HN 0.608 nan 8.190 nan 0.000 0.448 269 S N 1.693 117.512 115.700 0.198 0.000 2.565 269 S HA 0.781 5.251 4.470 0.001 0.000 0.290 269 S C -0.560 173.962 174.600 -0.131 0.000 1.150 269 S CA -0.569 57.662 58.200 0.053 0.000 1.058 269 S CB 1.136 64.348 63.200 0.021 0.000 1.032 269 S HN 0.942 nan 8.310 nan 0.000 0.510 270 M N 4.216 123.681 119.600 -0.225 0.000 2.204 270 M HA 0.418 4.899 4.480 0.001 0.000 0.293 270 M C -1.601 174.538 176.300 -0.268 0.000 0.994 270 M CA -0.332 54.641 55.300 -0.545 0.000 0.925 270 M CB 1.160 33.399 32.600 -0.603 0.000 1.577 270 M HN 0.822 nan 8.290 nan 0.000 0.439 271 Q N 4.171 123.832 119.800 -0.232 0.000 2.482 271 Q HA 0.568 4.909 4.340 0.001 0.000 0.286 271 Q C -1.851 174.117 176.000 -0.053 0.000 1.007 271 Q CA -1.135 54.617 55.803 -0.085 0.000 0.801 271 Q CB 2.072 30.803 28.738 -0.010 0.000 1.455 271 Q HN 0.733 nan 8.270 nan 0.000 0.398 272 L N 1.417 122.617 121.223 -0.038 0.000 2.397 272 L HA 0.506 4.847 4.340 0.001 0.000 0.271 272 L C 0.170 177.025 176.870 -0.026 0.000 1.148 272 L CA -0.262 54.557 54.840 -0.035 0.000 0.825 272 L CB 0.732 42.770 42.059 -0.035 0.000 1.117 272 L HN 0.585 nan 8.230 nan 0.000 0.456 273 R N 2.873 123.354 120.500 -0.032 0.000 2.621 273 R HA 0.452 4.792 4.340 0.001 0.000 0.292 273 R C -1.010 175.244 176.300 -0.075 0.000 0.969 273 R CA -0.860 55.194 56.100 -0.077 0.000 0.887 273 R CB 1.674 31.892 30.300 -0.138 0.000 1.180 273 R HN 0.567 nan 8.270 nan 0.000 0.450 274 R N 5.411 125.855 120.500 -0.094 0.000 2.288 274 R HA 0.319 4.659 4.340 0.001 0.000 0.326 274 R C -2.097 174.141 176.300 -0.103 0.000 0.959 274 R CA -1.945 54.103 56.100 -0.086 0.000 0.834 274 R CB 1.396 31.642 30.300 -0.090 0.000 1.157 274 R HN 0.393 nan 8.270 nan 0.000 0.470 275 P HA -0.186 nan 4.420 nan 0.000 0.217 275 P C 1.148 178.395 177.300 -0.088 0.000 1.150 275 P CA 1.359 64.399 63.100 -0.099 0.000 0.832 275 P CB 0.270 31.917 31.700 -0.088 0.000 0.787 276 S N 0.717 116.371 115.700 -0.077 0.000 2.359 276 S HA -0.216 4.254 4.470 0.001 0.000 0.223 276 S C 1.362 175.915 174.600 -0.079 0.000 1.039 276 S CA 2.032 60.190 58.200 -0.070 0.000 1.042 276 S CB -1.423 61.739 63.200 -0.063 0.000 0.915 276 S HN 0.231 nan 8.310 nan 0.000 0.439 277 D N 0.697 121.037 120.400 -0.101 0.000 2.538 277 D HA 0.107 4.748 4.640 0.001 0.000 0.231 277 D C 0.603 176.832 176.300 -0.119 0.000 1.229 277 D CA -0.146 53.786 54.000 -0.114 0.000 0.828 277 D CB -0.753 39.950 40.800 -0.161 0.000 1.035 277 D HN 0.670 nan 8.370 nan 0.000 0.495 278 R N -0.567 119.863 120.500 -0.117 0.000 3.569 278 R HA -0.240 4.101 4.340 0.001 0.000 0.260 278 R C -0.510 175.710 176.300 -0.133 0.000 1.078 278 R CA 0.719 56.740 56.100 -0.133 0.000 0.716 278 R CB -2.359 27.865 30.300 -0.128 0.000 1.088 278 R HN 0.213 nan 8.270 nan 0.000 0.473 279 E N 0.817 120.939 120.200 -0.130 0.000 2.392 279 E HA 0.393 4.744 4.350 0.001 0.000 0.259 279 E C 0.229 176.767 176.600 -0.103 0.000 1.108 279 E CA -0.244 56.084 56.400 -0.119 0.000 0.916 279 E CB 0.692 30.311 29.700 -0.137 0.000 0.989 279 E HN 0.326 nan 8.360 nan 0.000 0.432 280 L N 0.908 122.086 121.223 -0.075 0.000 2.409 280 L HA 0.289 4.630 4.340 0.001 0.000 0.262 280 L C 0.153 177.006 176.870 -0.029 0.000 0.992 280 L CA -0.817 53.994 54.840 -0.048 0.000 0.817 280 L CB 2.104 44.148 42.059 -0.026 0.000 1.350 280 L HN 0.493 nan 8.230 nan 0.000 0.411 281 S N -0.029 115.660 115.700 -0.018 0.000 2.672 281 S HA 0.406 4.877 4.470 0.001 0.000 0.276 281 S C -0.193 174.407 174.600 -0.000 0.000 1.207 281 S CA -0.922 57.270 58.200 -0.013 0.000 1.002 281 S CB 1.256 64.446 63.200 -0.016 0.000 0.998 281 S HN 0.545 nan 8.310 nan 0.000 0.542 282 E N 2.364 122.566 120.200 0.003 0.000 2.437 282 E HA 0.115 4.465 4.350 0.001 0.000 0.263 282 E C -2.042 174.562 176.600 0.008 0.000 1.030 282 E CA -1.056 55.350 56.400 0.010 0.000 0.934 282 E CB -0.051 29.656 29.700 0.012 0.000 0.943 282 E HN 0.530 nan 8.360 nan 0.000 0.444 283 P HA 0.004 nan 4.420 nan 0.000 0.271 283 P C -0.780 176.525 177.300 0.008 0.000 1.216 283 P CA 0.103 63.206 63.100 0.006 0.000 0.771 283 P CB 0.684 32.394 31.700 0.018 0.000 0.864 284 M N 1.887 121.486 119.600 -0.001 0.000 2.472 284 M HA 0.320 4.800 4.480 0.001 0.000 0.331 284 M C 0.036 176.362 176.300 0.043 0.000 1.170 284 M CA -0.578 54.735 55.300 0.022 0.000 1.009 284 M CB 1.718 34.335 32.600 0.028 0.000 1.672 284 M HN 0.271 nan 8.290 nan 0.000 0.453 285 E N 2.802 123.038 120.200 0.059 0.000 2.259 285 E HA 0.301 4.651 4.350 0.001 0.000 0.281 285 E C -1.985 174.695 176.600 0.132 0.000 1.027 285 E CA -0.324 56.123 56.400 0.079 0.000 0.838 285 E CB 0.911 30.635 29.700 0.039 0.000 1.066 285 E HN 0.602 nan 8.360 nan 0.000 0.401 286 F N 2.691 122.651 119.950 0.017 0.000 2.563 286 F HA 0.344 4.871 4.527 0.001 0.000 0.316 286 F C -0.999 174.799 175.800 -0.003 0.000 1.076 286 F CA -0.562 57.452 58.000 0.023 0.000 0.921 286 F CB 1.854 40.919 39.000 0.109 0.000 1.209 286 F HN 0.366 nan 8.300 nan 0.000 0.462 287 Q N 4.418 123.702 119.800 -0.861 0.000 2.330 287 Q HA 0.290 4.631 4.340 0.001 0.000 0.269 287 Q C -1.811 173.799 176.000 -0.649 0.000 1.022 287 Q CA -0.836 54.662 55.803 -0.509 0.000 0.796 287 Q CB 2.440 30.968 28.738 -0.350 0.000 1.271 287 Q HN 0.664 nan 8.270 nan 0.000 0.450 288 Y N 2.253 122.439 120.300 -0.190 0.000 2.313 288 Y HA 0.367 4.917 4.550 0.001 0.000 0.332 288 Y C 0.026 175.834 175.900 -0.154 0.000 1.071 288 Y CA -0.150 57.884 58.100 -0.109 0.000 1.169 288 Y CB 0.829 39.121 38.460 -0.280 0.000 1.192 288 Y HN 0.394 nan 8.280 nan 0.000 0.487 289 L N 5.026 126.270 121.223 0.036 0.000 2.286 289 L HA 0.595 4.935 4.340 0.001 0.000 0.265 289 L C -2.492 174.402 176.870 0.041 0.000 1.012 289 L CA -2.605 52.235 54.840 0.000 0.000 0.818 289 L CB 1.610 43.643 42.059 -0.043 0.000 1.337 289 L HN 0.361 nan 8.230 nan 0.000 0.438 290 P HA 0.057 nan 4.420 nan 0.000 0.271 290 P C -1.007 176.311 177.300 0.030 0.000 1.216 290 P CA -0.132 62.983 63.100 0.026 0.000 0.776 290 P CB 0.299 32.005 31.700 0.011 0.000 0.881 291 D N 0.000 120.421 120.400 0.035 0.000 6.856 291 D HA 0.000 4.640 4.640 0.001 0.000 0.175 291 D CA 0.000 54.020 54.000 0.033 0.000 0.868 291 D CB 0.000 40.812 40.800 0.021 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683