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 1ngf_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGPAVGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVAMN PTNTVFDAKR LIGRRFDDAV VQSDMKHWPF MVVNDAGRPK DATA SEQUENCE VQVEYKGETK SFYPEEVSSM VLTKMKEIAE AYLGKTVTNA VVTVPAYFND DATA SEQUENCE SQRQATKDAG TIAGLNVLRI INEPTAAAIA YGLDKKVGAE RNVLIFNLGG DATA SEQUENCE GTFDVSILTI EDGIFEVKST AGDTHLGGED FDNRMVNHFI AEFKRKHKKD DATA SEQUENCE ISENKRAVRR LRTACERAKR TLSSSTQASI EIDSLYEGID FYTSITRARF DATA SEQUENCE EELNADLFRG TLDPVEKALR DAKLDKSQIH DIVLVGGSTR IPKIQKLLQD DATA SEQUENCE FFNGKELNKS INPDEAVAYG AAVQAAILSG DK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 G N 0.640 109.438 108.800 -0.004 0.000 2.719 4 G HA2 0.612 4.572 3.960 0.000 0.000 0.298 4 G HA3 0.612 4.572 3.960 0.000 0.000 0.298 4 G C -3.075 171.825 174.900 0.000 0.000 1.411 4 G CA -1.409 43.690 45.100 -0.003 0.000 0.991 4 G HN 0.346 nan 8.290 nan 0.000 0.509 5 P HA 0.448 nan 4.420 nan 0.000 0.271 5 P C -0.062 177.245 177.300 0.012 0.000 1.218 5 P CA -0.074 63.033 63.100 0.010 0.000 0.780 5 P CB 1.233 32.942 31.700 0.015 0.000 0.901 6 A N 2.489 125.316 122.820 0.011 0.000 2.331 6 A HA 0.539 4.859 4.320 0.000 0.000 0.283 6 A C 0.168 177.757 177.584 0.008 0.000 1.142 6 A CA -0.406 51.634 52.037 0.004 0.000 0.812 6 A CB 0.130 19.126 19.000 -0.005 0.000 1.074 6 A HN 0.455 nan 8.150 nan 0.000 0.497 7 V N 0.138 120.053 119.914 0.003 0.000 2.975 7 V HA 0.938 5.058 4.120 0.000 0.000 0.318 7 V C 0.409 176.497 176.094 -0.010 0.000 1.077 7 V CA -0.228 62.073 62.300 0.001 0.000 1.000 7 V CB 1.482 33.306 31.823 0.001 0.000 1.066 7 V HN 1.226 nan 8.190 nan 0.000 0.452 8 G N 2.108 110.900 108.800 -0.015 0.000 2.422 8 G HA2 0.703 4.664 3.960 0.000 0.000 0.317 8 G HA3 0.703 4.664 3.960 0.000 0.000 0.317 8 G C -0.908 173.980 174.900 -0.019 0.000 1.210 8 G CA -0.669 44.419 45.100 -0.019 0.000 0.930 8 G HN 0.775 nan 8.290 nan 0.000 0.468 9 I N 1.946 122.503 120.570 -0.021 0.000 2.436 9 I HA 0.221 4.391 4.170 0.000 0.000 0.289 9 I C -1.154 174.950 176.117 -0.023 0.000 1.010 9 I CA -0.866 60.423 61.300 -0.018 0.000 1.098 9 I CB 2.407 40.397 38.000 -0.016 0.000 1.266 9 I HN 0.359 nan 8.210 nan 0.000 0.434 10 D N 6.960 127.351 120.400 -0.014 0.000 2.359 10 D HA 0.247 4.887 4.640 0.000 0.000 0.230 10 D C -0.946 175.349 176.300 -0.008 0.000 1.118 10 D CA -0.366 53.624 54.000 -0.017 0.000 0.844 10 D CB 1.308 42.108 40.800 0.000 0.000 1.059 10 D HN 0.257 nan 8.370 nan 0.000 0.493 11 L N 5.097 126.304 121.223 -0.026 0.000 2.353 11 L HA 0.593 4.933 4.340 0.000 0.000 0.269 11 L C 0.346 177.209 176.870 -0.011 0.000 1.085 11 L CA -0.268 54.564 54.840 -0.014 0.000 0.938 11 L CB 0.541 42.587 42.059 -0.021 0.000 1.312 11 L HN 0.422 nan 8.230 nan 0.000 0.429 12 G N 1.716 110.531 108.800 0.026 0.000 2.528 12 G HA2 0.347 4.307 3.960 0.000 0.000 0.289 12 G HA3 0.347 4.307 3.960 0.000 0.000 0.289 12 G C 0.545 175.484 174.900 0.065 0.000 1.192 12 G CA 0.069 45.196 45.100 0.046 0.000 0.921 12 G HN 0.525 nan 8.290 nan 0.000 0.512 13 T N -0.349 114.257 114.554 0.087 0.000 2.821 13 T HA -0.117 4.233 4.350 0.000 0.000 0.267 13 T C 2.529 177.293 174.700 0.107 0.000 1.046 13 T CA 2.203 64.369 62.100 0.109 0.000 1.139 13 T CB -0.197 68.752 68.868 0.135 0.000 0.871 13 T HN 0.711 nan 8.240 nan 0.000 0.454 14 T N -2.072 112.549 114.554 0.112 0.000 3.056 14 T HA 0.264 4.614 4.350 0.000 0.000 0.243 14 T C 0.074 174.664 174.700 -0.182 0.000 0.995 14 T CA -0.250 61.871 62.100 0.036 0.000 1.091 14 T CB 0.024 68.972 68.868 0.133 0.000 0.990 14 T HN 0.280 nan 8.240 nan 0.000 0.464 15 Y N 0.857 121.207 120.300 0.084 0.000 2.512 15 Y HA 0.722 5.272 4.550 0.000 0.000 0.348 15 Y C -0.152 175.770 175.900 0.036 0.000 0.990 15 Y CA -1.037 57.097 58.100 0.056 0.000 1.033 15 Y CB 2.627 41.109 38.460 0.037 0.000 1.259 15 Y HN 0.058 nan 8.280 nan 0.000 0.461 16 S N 0.747 116.556 115.700 0.182 0.000 2.648 16 S HA 0.752 5.222 4.470 0.000 0.000 0.305 16 S C -1.423 173.228 174.600 0.084 0.000 1.094 16 S CA -0.664 57.593 58.200 0.096 0.000 0.983 16 S CB 2.031 65.261 63.200 0.050 0.000 1.101 16 S HN 0.747 nan 8.310 nan 0.000 0.514 17 C N 1.895 121.221 119.300 0.043 0.000 3.082 17 C HA 0.781 5.241 4.460 0.000 0.000 0.324 17 C C -1.759 173.231 174.990 -0.000 0.000 1.210 17 C CA -0.295 58.736 59.018 0.022 0.000 1.366 17 C CB 0.373 28.126 27.740 0.023 0.000 1.756 17 C HN 0.714 nan 8.230 nan 0.000 0.485 18 V N 3.811 123.714 119.914 -0.020 0.000 2.540 18 V HA 0.950 5.070 4.120 0.000 0.000 0.302 18 V C 0.510 176.567 176.094 -0.061 0.000 1.035 18 V CA 0.027 62.307 62.300 -0.033 0.000 0.873 18 V CB 1.303 33.106 31.823 -0.033 0.000 0.992 18 V HN 1.264 nan 8.190 nan 0.000 0.428 19 G N 1.260 110.025 108.800 -0.057 0.000 2.574 19 G HA2 0.727 4.687 3.960 0.000 0.000 0.299 19 G HA3 0.727 4.687 3.960 0.000 0.000 0.299 19 G C -1.730 173.130 174.900 -0.067 0.000 1.298 19 G CA -0.936 44.110 45.100 -0.091 0.000 0.952 19 G HN 0.950 nan 8.290 nan 0.000 0.477 20 V N 0.993 120.861 119.914 -0.077 0.000 2.808 20 V HA 0.717 4.837 4.120 0.000 0.000 0.308 20 V C -1.725 174.371 176.094 0.003 0.000 1.099 20 V CA -1.067 61.227 62.300 -0.011 0.000 0.920 20 V CB 1.777 33.612 31.823 0.019 0.000 1.014 20 V HN 0.739 nan 8.190 nan 0.000 0.425 21 F N 5.850 125.736 119.950 -0.106 0.000 2.411 21 F HA 0.681 5.208 4.527 0.000 0.000 0.355 21 F C 0.066 175.811 175.800 -0.091 0.000 1.117 21 F CA 0.278 58.211 58.000 -0.112 0.000 1.139 21 F CB 0.950 39.892 39.000 -0.098 0.000 1.120 21 F HN 0.574 nan 8.300 nan 0.000 0.493 22 Q N 4.707 124.208 119.800 -0.499 0.000 2.289 22 Q HA 0.227 4.568 4.340 0.000 0.000 0.270 22 Q C -1.003 174.709 176.000 -0.481 0.000 1.038 22 Q CA -1.028 54.524 55.803 -0.417 0.000 0.812 22 Q CB 1.956 30.552 28.738 -0.238 0.000 1.300 22 Q HN 0.870 nan 8.270 nan 0.000 0.427 23 H N 0.919 119.812 119.070 -0.295 0.000 2.692 23 H HA -0.245 4.311 4.556 0.001 0.000 0.316 23 H C 1.034 176.161 175.328 -0.335 0.000 1.176 23 H CA 0.864 56.778 56.048 -0.223 0.000 1.142 23 H CB -1.181 28.495 29.762 -0.143 0.000 1.475 23 H HN 1.155 nan 8.280 nan 0.000 0.423 24 G N -0.529 107.980 108.800 -0.485 0.000 2.189 24 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 24 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 24 G C 0.250 174.815 174.900 -0.559 0.000 0.975 24 G CA 0.988 45.854 45.100 -0.389 0.000 0.644 24 G HN 0.596 nan 8.290 nan 0.000 0.537 25 K N -0.685 119.265 120.400 -0.751 0.000 2.340 25 K HA 0.701 5.021 4.320 0.000 0.000 0.244 25 K C -0.570 175.721 176.600 -0.514 0.000 0.973 25 K CA -1.003 55.030 56.287 -0.424 0.000 0.828 25 K CB 3.019 35.393 32.500 -0.209 0.000 1.226 25 K HN 0.010 nan 8.250 nan 0.000 0.437 26 V N 2.519 122.214 119.914 -0.366 0.000 2.370 26 V HA 0.165 4.285 4.120 0.000 0.000 0.279 26 V C -0.365 175.528 176.094 -0.335 0.000 1.029 26 V CA -0.675 61.373 62.300 -0.419 0.000 0.870 26 V CB 1.279 32.558 31.823 -0.907 0.000 0.984 26 V HN 0.632 nan 8.190 nan 0.000 0.451 27 E N 4.897 124.955 120.200 -0.238 0.000 2.146 27 E HA 0.389 4.739 4.350 0.000 0.000 0.282 27 E C -0.810 175.647 176.600 -0.239 0.000 0.989 27 E CA -0.607 55.666 56.400 -0.212 0.000 0.799 27 E CB 2.204 31.794 29.700 -0.184 0.000 1.088 27 E HN 0.350 nan 8.360 nan 0.000 0.397 28 I N 4.699 125.145 120.570 -0.207 0.000 2.297 28 I HA 0.234 4.404 4.170 0.000 0.000 0.291 28 I C 0.547 176.521 176.117 -0.237 0.000 1.033 28 I CA -0.657 60.544 61.300 -0.166 0.000 1.253 28 I CB 0.306 38.259 38.000 -0.078 0.000 1.396 28 I HN 0.370 nan 8.210 nan 0.000 0.476 29 I N 5.779 126.182 120.570 -0.278 0.000 2.452 29 I HA 0.187 4.357 4.170 0.000 0.000 0.287 29 I C 0.964 176.971 176.117 -0.183 0.000 1.079 29 I CA -0.052 61.036 61.300 -0.352 0.000 1.387 29 I CB 0.739 38.545 38.000 -0.323 0.000 1.404 29 I HN 0.599 nan 8.210 nan 0.000 0.522 30 A N 5.919 128.643 122.820 -0.160 0.000 2.340 30 A HA 0.406 4.726 4.320 0.000 0.000 0.268 30 A C 0.145 177.708 177.584 -0.035 0.000 1.100 30 A CA -0.649 51.345 52.037 -0.072 0.000 0.803 30 A CB 0.315 19.286 19.000 -0.050 0.000 1.043 30 A HN 0.842 nan 8.150 nan 0.000 0.488 31 N N 0.560 119.251 118.700 -0.015 0.000 2.443 31 N HA 0.076 4.816 4.740 0.000 0.000 0.294 31 N C 0.275 175.789 175.510 0.007 0.000 1.289 31 N CA 0.078 53.127 53.050 -0.000 0.000 0.966 31 N CB 0.024 38.512 38.487 0.003 0.000 1.122 31 N HN 0.567 nan 8.380 nan 0.000 0.569 32 D N -0.700 119.705 120.400 0.007 0.000 2.133 32 D HA -0.181 4.459 4.640 0.000 0.000 0.195 32 D C 1.072 177.375 176.300 0.005 0.000 0.997 32 D CA 1.337 55.342 54.000 0.007 0.000 0.840 32 D CB -0.046 40.755 40.800 0.002 0.000 0.947 32 D HN 0.577 nan 8.370 nan 0.000 0.452 33 Q N -0.127 119.674 119.800 0.001 0.000 2.444 33 Q HA 0.135 4.475 4.340 0.000 0.000 0.206 33 Q C 1.329 177.328 176.000 -0.001 0.000 0.948 33 Q CA 0.605 56.407 55.803 -0.001 0.000 0.946 33 Q CB 0.725 29.462 28.738 -0.002 0.000 1.027 33 Q HN 0.413 nan 8.270 nan 0.000 0.513 34 G N 1.912 110.712 108.800 -0.000 0.000 2.143 34 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 34 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 34 G C -0.138 174.756 174.900 -0.010 0.000 0.991 34 G CA -0.099 44.998 45.100 -0.004 0.000 0.689 34 G HN 0.261 nan 8.290 nan 0.000 0.522 35 N N -0.283 118.413 118.700 -0.007 0.000 2.479 35 N HA 0.413 5.153 4.740 0.000 0.000 0.285 35 N C 1.332 176.833 175.510 -0.016 0.000 1.075 35 N CA -0.465 52.580 53.050 -0.009 0.000 0.967 35 N CB 0.945 39.438 38.487 0.010 0.000 1.137 35 N HN 0.301 nan 8.380 nan 0.000 0.472 36 R N -0.374 120.109 120.500 -0.028 0.000 2.276 36 R HA 0.022 4.362 4.340 0.000 0.000 0.203 36 R C 0.309 176.597 176.300 -0.020 0.000 1.017 36 R CA 0.649 56.727 56.100 -0.036 0.000 1.010 36 R CB 0.123 30.397 30.300 -0.043 0.000 0.900 36 R HN 0.662 nan 8.270 nan 0.000 0.469 37 T N -2.480 112.073 114.554 -0.002 0.000 2.909 37 T HA 0.396 4.746 4.350 0.000 0.000 0.299 37 T C -0.350 174.433 174.700 0.137 0.000 1.073 37 T CA -0.856 61.275 62.100 0.051 0.000 0.999 37 T CB 2.412 71.283 68.868 0.005 0.000 1.098 37 T HN -0.017 nan 8.240 nan 0.000 0.477 38 T N 0.427 115.092 114.554 0.184 0.000 2.861 38 T HA 0.654 5.004 4.350 0.000 0.000 0.287 38 T C -3.125 171.661 174.700 0.144 0.000 1.003 38 T CA -2.211 59.986 62.100 0.161 0.000 0.977 38 T CB 1.276 70.181 68.868 0.061 0.000 0.996 38 T HN 0.408 nan 8.240 nan 0.000 0.448 39 P HA 0.135 nan 4.420 nan 0.000 0.265 39 P C -0.078 177.209 177.300 -0.022 0.000 1.187 39 P CA -0.052 62.886 63.100 -0.270 0.000 0.766 39 P CB 0.346 31.823 31.700 -0.371 0.000 0.820 40 S N 1.759 117.474 115.700 0.026 0.000 3.324 40 S HA 0.177 4.647 4.470 0.000 0.000 0.229 40 S C -0.366 174.268 174.600 0.057 0.000 1.417 40 S CA 0.062 58.285 58.200 0.038 0.000 1.211 40 S CB -1.158 62.049 63.200 0.012 0.000 1.157 40 S HN 0.320 nan 8.310 nan 0.000 0.491 41 Y N 0.409 120.641 120.300 -0.114 0.000 2.420 41 Y HA 0.605 5.156 4.550 0.000 0.000 0.334 41 Y C 0.113 175.925 175.900 -0.148 0.000 1.094 41 Y CA -1.068 56.976 58.100 -0.093 0.000 1.126 41 Y CB 1.353 39.756 38.460 -0.094 0.000 1.217 41 Y HN -0.011 nan 8.280 nan 0.000 0.462 42 V N 2.027 121.883 119.914 -0.098 0.000 2.760 42 V HA 0.903 5.023 4.120 0.000 0.000 0.309 42 V C -0.847 175.070 176.094 -0.294 0.000 1.077 42 V CA -1.045 61.088 62.300 -0.277 0.000 0.910 42 V CB 1.675 33.264 31.823 -0.389 0.000 1.008 42 V HN 0.842 nan 8.190 nan 0.000 0.424 43 A N 3.515 126.071 122.820 -0.439 0.000 2.449 43 A HA 0.948 5.268 4.320 0.000 0.000 0.302 43 A C -1.548 175.728 177.584 -0.512 0.000 1.048 43 A CA -0.381 51.485 52.037 -0.284 0.000 0.708 43 A CB 1.328 20.287 19.000 -0.069 0.000 1.274 43 A HN 0.614 nan 8.150 nan 0.000 0.410 44 F N 1.323 121.255 119.950 -0.029 0.000 2.467 44 F HA 0.645 5.171 4.527 -0.001 0.000 0.336 44 F C 1.036 176.922 175.800 0.145 0.000 1.123 44 F CA -0.018 57.992 58.000 0.017 0.000 0.964 44 F CB 2.644 41.644 39.000 -0.001 0.000 1.136 44 F HN 0.747 nan 8.300 nan 0.000 0.447 45 T N -2.566 112.208 114.554 0.368 0.000 2.718 45 T HA 0.316 4.666 4.350 0.000 0.000 0.267 45 T C 0.557 175.408 174.700 0.252 0.000 0.957 45 T CA -0.655 61.599 62.100 0.257 0.000 1.025 45 T CB 1.241 70.201 68.868 0.155 0.000 1.355 45 T HN 0.352 nan 8.240 nan 0.000 0.572 46 D N 0.881 121.359 120.400 0.130 0.000 2.144 46 D HA -0.004 4.636 4.640 0.000 0.000 0.200 46 D C 2.063 178.371 176.300 0.013 0.000 0.978 46 D CA 2.054 56.085 54.000 0.051 0.000 0.833 46 D CB -0.271 40.550 40.800 0.034 0.000 0.961 46 D HN 0.815 nan 8.370 nan 0.000 0.470 47 T N -2.381 112.215 114.554 0.068 0.000 2.990 47 T HA 0.151 4.501 4.350 0.000 0.000 0.250 47 T C 0.683 175.468 174.700 0.141 0.000 1.041 47 T CA -0.251 61.884 62.100 0.059 0.000 1.010 47 T CB 0.821 69.717 68.868 0.048 0.000 1.003 47 T HN 0.338 nan 8.240 nan 0.000 0.499 48 E N -0.057 120.304 120.200 0.268 0.000 2.435 48 E HA 0.462 4.812 4.350 0.000 0.000 0.277 48 E C -1.512 175.245 176.600 0.262 0.000 1.106 48 E CA -1.319 55.272 56.400 0.319 0.000 0.868 48 E CB 1.188 30.966 29.700 0.129 0.000 1.454 48 E HN 0.052 nan 8.360 nan 0.000 0.452 49 R N 0.991 121.500 120.500 0.014 0.000 2.295 49 R HA 0.445 4.785 4.340 0.000 0.000 0.324 49 R C -1.423 174.723 176.300 -0.257 0.000 0.968 49 R CA -0.670 55.229 56.100 -0.334 0.000 0.837 49 R CB 0.778 30.833 30.300 -0.408 0.000 1.133 49 R HN 0.360 nan 8.270 nan 0.000 0.450 50 L N 6.050 127.081 121.223 -0.320 0.000 2.329 50 L HA 0.579 4.919 4.340 0.000 0.000 0.279 50 L C -0.436 176.287 176.870 -0.246 0.000 1.014 50 L CA -0.643 54.074 54.840 -0.204 0.000 0.814 50 L CB 1.768 43.750 42.059 -0.128 0.000 1.257 50 L HN 0.614 nan 8.230 nan 0.000 0.424 51 I N 1.641 122.112 120.570 -0.165 0.000 2.647 51 I HA 0.712 4.882 4.170 0.000 0.000 0.295 51 I C 0.690 176.761 176.117 -0.076 0.000 1.078 51 I CA -0.430 60.784 61.300 -0.143 0.000 1.048 51 I CB 1.938 39.849 38.000 -0.150 0.000 1.239 51 I HN 0.716 nan 8.210 nan 0.000 0.421 52 G N 4.389 113.163 108.800 -0.044 0.000 2.509 52 G HA2 -0.253 3.707 3.960 0.000 0.000 0.259 52 G HA3 -0.253 3.707 3.960 0.000 0.000 0.259 52 G C 0.444 175.315 174.900 -0.048 0.000 1.169 52 G CA 0.373 45.457 45.100 -0.027 0.000 0.953 52 G HN 0.599 nan 8.290 nan 0.000 0.563 53 D N 0.729 121.102 120.400 -0.044 0.000 2.133 53 D HA -0.064 4.577 4.640 0.000 0.000 0.195 53 D C 2.829 179.089 176.300 -0.066 0.000 0.997 53 D CA 2.369 56.335 54.000 -0.058 0.000 0.840 53 D CB -0.670 40.114 40.800 -0.027 0.000 0.947 53 D HN 0.836 nan 8.370 nan 0.000 0.452 54 A N 0.994 123.784 122.820 -0.049 0.000 1.972 54 A HA -0.049 4.271 4.320 0.000 0.000 0.219 54 A C 2.301 179.857 177.584 -0.047 0.000 1.169 54 A CA 2.111 54.122 52.037 -0.044 0.000 0.635 54 A CB -0.438 18.538 19.000 -0.040 0.000 0.810 54 A HN 0.263 nan 8.150 nan 0.000 0.446 55 A N -0.436 122.354 122.820 -0.050 0.000 1.874 55 A HA -0.064 4.256 4.320 0.000 0.000 0.214 55 A C 2.132 179.708 177.584 -0.013 0.000 1.189 55 A CA 1.689 53.716 52.037 -0.017 0.000 0.615 55 A CB -0.406 18.597 19.000 0.005 0.000 0.830 55 A HN 0.479 nan 8.150 nan 0.000 0.443 56 K N -0.131 120.179 120.400 -0.150 0.000 2.097 56 K HA -0.133 4.187 4.320 0.000 0.000 0.206 56 K C 0.815 177.287 176.600 -0.213 0.000 1.049 56 K CA 1.339 57.380 56.287 -0.410 0.000 0.933 56 K CB -0.180 31.902 32.500 -0.697 0.000 0.717 56 K HN 0.361 nan 8.250 nan 0.000 0.442 57 N N 1.457 120.079 118.700 -0.129 0.000 2.626 57 N HA -0.125 4.616 4.740 0.000 0.000 0.193 57 N C 0.374 175.863 175.510 -0.036 0.000 1.213 57 N CA 0.797 53.803 53.050 -0.074 0.000 0.914 57 N CB 0.366 38.821 38.487 -0.053 0.000 0.994 57 N HN 0.460 nan 8.380 nan 0.000 0.447 58 Q N -2.526 117.262 119.800 -0.020 0.000 2.028 58 Q HA 0.211 4.551 4.340 0.000 0.000 0.207 58 Q C 0.926 176.954 176.000 0.048 0.000 0.776 58 Q CA -0.167 55.645 55.803 0.015 0.000 1.015 58 Q CB -0.461 28.290 28.738 0.020 0.000 1.215 58 Q HN -0.080 nan 8.270 nan 0.000 0.445 59 V N 0.735 120.680 119.914 0.052 0.000 2.469 59 V HA -0.199 3.921 4.120 0.000 0.000 0.251 59 V C 2.033 178.193 176.094 0.109 0.000 1.064 59 V CA 2.366 64.736 62.300 0.117 0.000 1.066 59 V CB -0.494 31.412 31.823 0.139 0.000 0.667 59 V HN 0.593 nan 8.190 nan 0.000 0.461 60 A N -1.307 121.555 122.820 0.069 0.000 2.125 60 A HA -0.119 4.201 4.320 0.000 0.000 0.219 60 A C 2.147 179.772 177.584 0.069 0.000 1.156 60 A CA 2.067 54.144 52.037 0.066 0.000 0.671 60 A CB -0.378 18.647 19.000 0.043 0.000 0.794 60 A HN 0.601 nan 8.150 nan 0.000 0.459 61 M N -2.102 117.540 119.600 0.070 0.000 2.615 61 M HA 0.126 4.606 4.480 0.000 0.000 0.262 61 M C 0.348 176.699 176.300 0.086 0.000 1.198 61 M CA 0.461 55.801 55.300 0.067 0.000 1.165 61 M CB 0.561 33.194 32.600 0.055 0.000 1.310 61 M HN 0.295 nan 8.290 nan 0.000 0.494 62 N N 0.234 118.997 118.700 0.106 0.000 2.757 62 N HA 0.207 4.947 4.740 0.000 0.000 0.296 62 N C -2.113 173.499 175.510 0.170 0.000 1.874 62 N CA -1.828 51.300 53.050 0.129 0.000 0.885 62 N CB 0.654 39.217 38.487 0.126 0.000 1.242 62 N HN 0.029 nan 8.380 nan 0.000 0.488 63 P HA -0.145 nan 4.420 nan 0.000 0.215 63 P C 0.986 178.442 177.300 0.261 0.000 1.153 63 P CA 1.589 64.825 63.100 0.228 0.000 0.853 63 P CB 0.006 31.818 31.700 0.187 0.000 0.788 64 T N -3.898 110.781 114.554 0.208 0.000 3.055 64 T HA 0.044 4.394 4.350 0.000 0.000 0.265 64 T C 1.336 176.173 174.700 0.228 0.000 1.111 64 T CA 0.673 62.903 62.100 0.216 0.000 1.118 64 T CB -0.663 68.298 68.868 0.156 0.000 0.909 64 T HN 0.055 nan 8.240 nan 0.000 0.501 65 N N 0.972 119.799 118.700 0.212 0.000 2.234 65 N HA 0.133 4.873 4.740 0.000 0.000 0.227 65 N C -0.659 174.986 175.510 0.224 0.000 1.151 65 N CA 0.026 53.208 53.050 0.219 0.000 0.865 65 N CB 1.160 39.782 38.487 0.225 0.000 1.066 65 N HN 0.305 nan 8.380 nan 0.000 0.515 66 T N 1.248 115.929 114.554 0.211 0.000 2.842 66 T HA 0.351 4.702 4.350 0.000 0.000 0.308 66 T C 0.226 174.991 174.700 0.109 0.000 1.041 66 T CA -0.334 61.876 62.100 0.184 0.000 0.964 66 T CB 1.899 70.928 68.868 0.269 0.000 0.972 66 T HN -0.253 nan 8.240 nan 0.000 0.460 67 V N 5.769 125.580 119.914 -0.173 0.000 2.567 67 V HA 0.784 4.904 4.120 0.000 0.000 0.289 67 V C -0.225 175.553 176.094 -0.528 0.000 1.049 67 V CA -0.570 61.326 62.300 -0.674 0.000 0.969 67 V CB 0.441 31.833 31.823 -0.718 0.000 0.995 67 V HN 0.866 nan 8.190 nan 0.000 0.471 68 F N -0.043 119.479 119.950 -0.712 0.000 2.831 68 F HA 0.673 5.200 4.527 0.000 0.000 0.318 68 F C -0.050 175.499 175.800 -0.419 0.000 1.174 68 F CA -1.297 56.295 58.000 -0.679 0.000 0.918 68 F CB 0.861 39.204 39.000 -1.094 0.000 1.364 68 F HN 0.399 nan 8.300 nan 0.000 0.475 69 D N -0.212 120.183 120.400 -0.008 0.000 2.911 69 D HA -0.195 4.445 4.640 0.000 0.000 0.227 69 D C 1.285 177.493 176.300 -0.153 0.000 1.164 69 D CA 1.102 55.114 54.000 0.020 0.000 0.782 69 D CB -1.154 39.764 40.800 0.197 0.000 1.094 69 D HN 0.949 nan 8.370 nan 0.000 0.425 70 A N -0.023 122.677 122.820 -0.200 0.000 2.070 70 A HA -0.203 4.118 4.320 0.000 0.000 0.220 70 A C 2.043 179.616 177.584 -0.017 0.000 1.159 70 A CA 1.916 53.852 52.037 -0.170 0.000 0.656 70 A CB -0.233 18.668 19.000 -0.166 0.000 0.800 70 A HN 0.328 nan 8.150 nan 0.000 0.453 71 K N -0.256 120.177 120.400 0.054 0.000 2.283 71 K HA -0.085 4.235 4.320 0.000 0.000 0.202 71 K C 1.975 178.705 176.600 0.217 0.000 1.048 71 K CA 1.029 57.414 56.287 0.164 0.000 0.948 71 K CB -0.101 32.504 32.500 0.175 0.000 0.742 71 K HN 0.483 nan 8.250 nan 0.000 0.458 72 R N -0.264 120.355 120.500 0.197 0.000 2.193 72 R HA 0.010 4.350 4.340 0.000 0.000 0.213 72 R C 1.601 178.026 176.300 0.208 0.000 1.055 72 R CA 0.339 56.592 56.100 0.255 0.000 0.995 72 R CB 0.144 30.698 30.300 0.423 0.000 0.893 72 R HN 0.137 nan 8.270 nan 0.000 0.459 73 L N 0.568 121.871 121.223 0.134 0.000 2.269 73 L HA 0.175 4.515 4.340 0.000 0.000 0.200 73 L C 1.290 178.195 176.870 0.059 0.000 1.069 73 L CA 0.259 55.163 54.840 0.108 0.000 0.804 73 L CB -0.652 41.440 42.059 0.055 0.000 0.987 73 L HN 0.119 nan 8.230 nan 0.000 0.468 74 I N 1.256 121.854 120.570 0.046 0.000 3.184 74 I HA -0.151 4.019 4.170 0.000 0.000 0.333 74 I C 1.429 177.528 176.117 -0.031 0.000 1.214 74 I CA 1.396 62.716 61.300 0.032 0.000 1.465 74 I CB 0.252 38.296 38.000 0.073 0.000 1.308 74 I HN 0.639 nan 8.210 nan 0.000 0.525 75 G N 5.621 114.411 108.800 -0.018 0.000 2.175 75 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 75 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 75 G C 0.531 175.400 174.900 -0.052 0.000 0.979 75 G CA 0.441 45.510 45.100 -0.051 0.000 0.663 75 G HN 0.677 nan 8.290 nan 0.000 0.533 76 R N -0.662 119.827 120.500 -0.018 0.000 2.691 76 R HA 0.708 5.048 4.340 0.000 0.000 0.259 76 R C 0.480 176.811 176.300 0.051 0.000 1.048 76 R CA -0.905 55.196 56.100 0.002 0.000 1.086 76 R CB 0.845 31.152 30.300 0.010 0.000 1.166 76 R HN 0.215 nan 8.270 nan 0.000 0.526 77 R N 0.530 121.064 120.500 0.056 0.000 2.598 77 R HA 0.131 4.471 4.340 0.000 0.000 0.279 77 R C 0.707 177.089 176.300 0.137 0.000 0.984 77 R CA -0.322 55.839 56.100 0.101 0.000 0.999 77 R CB 0.756 31.102 30.300 0.077 0.000 1.114 77 R HN 0.542 nan 8.270 nan 0.000 0.493 78 F N 2.178 122.161 119.950 0.055 0.000 2.171 78 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 78 F C 1.492 177.318 175.800 0.044 0.000 1.090 78 F CA 1.856 59.893 58.000 0.061 0.000 1.293 78 F CB 0.263 39.297 39.000 0.057 0.000 1.013 78 F HN 0.629 nan 8.300 nan 0.000 0.486 79 D N -0.877 119.629 120.400 0.177 0.000 2.352 79 D HA -0.113 4.527 4.640 0.000 0.000 0.232 79 D C 0.031 176.326 176.300 -0.008 0.000 1.055 79 D CA 0.155 54.203 54.000 0.081 0.000 0.891 79 D CB -0.866 40.007 40.800 0.120 0.000 0.897 79 D HN 0.333 nan 8.370 nan 0.000 0.529 80 D N 0.748 121.131 120.400 -0.028 0.000 2.425 80 D HA 0.142 4.782 4.640 0.000 0.000 0.247 80 D C 1.167 177.428 176.300 -0.065 0.000 1.147 80 D CA -0.055 53.927 54.000 -0.030 0.000 0.879 80 D CB 1.695 42.487 40.800 -0.013 0.000 1.179 80 D HN 0.046 nan 8.370 nan 0.000 0.456 81 A N 3.812 126.604 122.820 -0.047 0.000 1.948 81 A HA -0.180 4.140 4.320 0.000 0.000 0.220 81 A C 2.247 179.792 177.584 -0.066 0.000 1.177 81 A CA 1.339 53.340 52.037 -0.058 0.000 0.636 81 A CB -0.490 18.486 19.000 -0.039 0.000 0.815 81 A HN 0.560 nan 8.150 nan 0.000 0.449 82 V N -0.417 119.476 119.914 -0.035 0.000 2.255 82 V HA -0.266 3.855 4.120 0.000 0.000 0.247 82 V C 2.538 178.612 176.094 -0.033 0.000 1.051 82 V CA 2.096 64.392 62.300 -0.007 0.000 1.018 82 V CB -1.113 30.732 31.823 0.037 0.000 0.641 82 V HN 0.373 nan 8.190 nan 0.000 0.445 83 V N -0.476 119.415 119.914 -0.037 0.000 2.332 83 V HA -0.275 3.845 4.120 0.000 0.000 0.248 83 V C 2.662 178.641 176.094 -0.192 0.000 1.055 83 V CA 1.870 64.137 62.300 -0.054 0.000 1.038 83 V CB -0.737 31.040 31.823 -0.077 0.000 0.651 83 V HN 0.513 nan 8.190 nan 0.000 0.450 84 Q N 0.001 119.663 119.800 -0.229 0.000 2.061 84 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 84 Q C 2.540 178.394 176.000 -0.242 0.000 0.984 84 Q CA 2.146 57.796 55.803 -0.256 0.000 0.846 84 Q CB -0.635 27.984 28.738 -0.199 0.000 0.902 84 Q HN 0.678 nan 8.270 nan 0.000 0.421 85 S N 1.350 116.925 115.700 -0.208 0.000 2.338 85 S HA -0.124 4.346 4.470 0.000 0.000 0.218 85 S C 1.519 175.927 174.600 -0.320 0.000 1.032 85 S CA 1.242 59.309 58.200 -0.223 0.000 0.999 85 S CB -0.292 62.810 63.200 -0.163 0.000 0.905 85 S HN 0.334 nan 8.310 nan 0.000 0.439 86 D N 2.341 122.525 120.400 -0.361 0.000 2.106 86 D HA -0.156 4.484 4.640 0.000 0.000 0.191 86 D C 2.027 177.604 176.300 -1.205 0.000 0.997 86 D CA 1.464 55.059 54.000 -0.676 0.000 0.834 86 D CB -0.541 39.865 40.800 -0.656 0.000 0.956 86 D HN 0.556 nan 8.370 nan 0.000 0.448 87 M N -0.402 118.625 119.600 -0.955 0.000 2.435 87 M HA -0.074 4.406 4.480 0.000 0.000 0.262 87 M C 1.063 177.090 176.300 -0.455 0.000 1.065 87 M CA 1.370 56.319 55.300 -0.585 0.000 1.076 87 M CB -0.217 32.325 32.600 -0.096 0.000 1.403 87 M HN -0.243 nan 8.290 nan 0.000 0.454 88 K N 0.245 120.325 120.400 -0.532 0.000 2.555 88 K HA -0.029 4.291 4.320 0.000 0.000 0.193 88 K C 0.565 176.764 176.600 -0.668 0.000 1.032 88 K CA 1.040 57.007 56.287 -0.534 0.000 1.004 88 K CB -0.455 31.700 32.500 -0.574 0.000 0.804 88 K HN 0.691 nan 8.250 nan 0.000 0.496 89 H N -2.280 116.557 119.070 -0.390 0.000 2.927 89 H HA 0.102 4.658 4.556 -0.000 0.000 0.255 89 H C 0.011 175.231 175.328 -0.180 0.000 0.974 89 H CA -0.544 55.337 56.048 -0.279 0.000 1.199 89 H CB 0.321 29.906 29.762 -0.295 0.000 1.447 89 H HN 0.031 nan 8.280 nan 0.000 0.467 90 W N 3.999 125.170 121.300 -0.215 0.000 2.216 90 W HA 0.128 4.789 4.660 0.001 0.000 0.326 90 W C -1.595 174.630 176.519 -0.490 0.000 1.319 90 W CA -2.402 54.590 57.345 -0.589 0.000 1.213 90 W CB -0.102 28.481 29.460 -1.462 0.000 1.171 90 W HN 0.134 nan 8.180 nan 0.000 0.557 91 P HA -0.027 nan 4.420 nan 0.000 0.249 91 P C -0.374 176.989 177.300 0.105 0.000 1.241 91 P CA 0.440 63.588 63.100 0.080 0.000 0.781 91 P CB -0.128 31.713 31.700 0.234 0.000 1.088 92 F N -2.185 117.832 119.950 0.111 0.000 2.556 92 F HA 0.635 5.162 4.527 0.001 0.000 0.327 92 F C 0.183 176.026 175.800 0.070 0.000 1.059 92 F CA -2.315 55.716 58.000 0.052 0.000 0.953 92 F CB 0.395 39.370 39.000 -0.042 0.000 1.227 92 F HN -0.385 nan 8.300 nan 0.000 0.478 93 M N 2.579 122.366 119.600 0.313 0.000 2.217 93 M HA 0.366 4.846 4.480 0.000 0.000 0.354 93 M C -0.998 175.473 176.300 0.284 0.000 1.225 93 M CA -0.302 55.131 55.300 0.220 0.000 1.137 93 M CB 1.382 34.065 32.600 0.138 0.000 1.576 93 M HN 0.552 nan 8.290 nan 0.000 0.461 94 V N 5.195 125.265 119.914 0.260 0.000 2.443 94 V HA 0.476 4.596 4.120 0.000 0.000 0.293 94 V C -0.070 176.221 176.094 0.329 0.000 1.021 94 V CA -0.825 61.659 62.300 0.307 0.000 0.848 94 V CB 1.705 33.753 31.823 0.376 0.000 0.998 94 V HN 0.742 nan 8.190 nan 0.000 0.424 95 V N 1.878 121.920 119.914 0.212 0.000 3.177 95 V HA 0.741 4.861 4.120 0.000 0.000 0.319 95 V C -0.341 175.654 176.094 -0.165 0.000 1.125 95 V CA -0.835 61.489 62.300 0.042 0.000 1.029 95 V CB 2.242 34.032 31.823 -0.056 0.000 1.119 95 V HN 0.714 nan 8.190 nan 0.000 0.452 96 N N 0.905 119.241 118.700 -0.607 0.000 2.511 96 N HA 0.328 5.068 4.740 0.000 0.000 0.249 96 N C -1.451 173.863 175.510 -0.327 0.000 0.971 96 N CA -0.126 52.449 53.050 -0.793 0.000 0.938 96 N CB 1.182 38.788 38.487 -1.468 0.000 1.131 96 N HN 0.980 nan 8.380 nan 0.000 0.505 97 D N 2.726 123.045 120.400 -0.136 0.000 2.493 97 D HA 0.484 5.124 4.640 0.000 0.000 0.235 97 D C -0.165 176.142 176.300 0.011 0.000 1.117 97 D CA -0.111 53.859 54.000 -0.049 0.000 0.930 97 D CB 0.022 40.821 40.800 -0.001 0.000 1.010 97 D HN 0.645 nan 8.370 nan 0.000 0.514 98 A N 2.987 125.787 122.820 -0.033 0.000 2.800 98 A HA 0.057 4.377 4.320 0.000 0.000 0.292 98 A C 1.636 179.230 177.584 0.016 0.000 1.474 98 A CA 1.203 53.235 52.037 -0.008 0.000 0.744 98 A CB -1.938 17.069 19.000 0.011 0.000 1.044 98 A HN 1.426 nan 8.150 nan 0.000 0.489 99 G N -1.699 107.106 108.800 0.009 0.000 2.320 99 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 99 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 99 G C 0.303 175.286 174.900 0.139 0.000 1.033 99 G CA 0.605 45.749 45.100 0.074 0.000 0.620 99 G HN 1.229 nan 8.290 nan 0.000 0.517 100 R N 1.924 122.501 120.500 0.128 0.000 2.308 100 R HA 0.395 4.735 4.340 0.000 0.000 0.305 100 R C -2.374 174.075 176.300 0.250 0.000 1.053 100 R CA -1.436 54.780 56.100 0.193 0.000 0.957 100 R CB 1.403 31.824 30.300 0.202 0.000 1.022 100 R HN 0.285 nan 8.270 nan 0.000 0.461 101 P HA 0.206 nan 4.420 nan 0.000 0.278 101 P C -1.021 176.418 177.300 0.232 0.000 1.238 101 P CA -0.282 63.039 63.100 0.369 0.000 0.794 101 P CB 1.214 33.134 31.700 0.367 0.000 0.955 102 K N 0.963 121.447 120.400 0.141 0.000 2.498 102 K HA 0.427 4.748 4.320 0.000 0.000 0.254 102 K C -1.037 175.577 176.600 0.024 0.000 0.933 102 K CA -1.062 55.215 56.287 -0.017 0.000 0.806 102 K CB 2.480 34.845 32.500 -0.225 0.000 1.301 102 K HN 0.139 nan 8.250 nan 0.000 0.432 103 V N 2.541 122.450 119.914 -0.008 0.000 2.498 103 V HA 0.176 4.296 4.120 0.000 0.000 0.279 103 V C -0.037 176.044 176.094 -0.021 0.000 1.048 103 V CA -0.415 61.886 62.300 0.002 0.000 0.967 103 V CB 1.187 32.918 31.823 -0.153 0.000 0.988 103 V HN 0.694 nan 8.190 nan 0.000 0.473 104 Q N 3.984 123.793 119.800 0.015 0.000 2.322 104 Q HA 0.714 5.054 4.340 0.000 0.000 0.265 104 Q C -1.033 174.962 176.000 -0.008 0.000 0.985 104 Q CA -0.482 55.301 55.803 -0.033 0.000 0.849 104 Q CB 1.990 30.713 28.738 -0.025 0.000 1.274 104 Q HN 0.775 nan 8.270 nan 0.000 0.449 105 V N -0.028 119.847 119.914 -0.066 0.000 3.160 105 V HA 0.608 4.728 4.120 0.000 0.000 0.310 105 V C -1.135 174.939 176.094 -0.033 0.000 1.181 105 V CA -1.036 61.242 62.300 -0.037 0.000 1.047 105 V CB 1.994 33.760 31.823 -0.096 0.000 1.068 105 V HN 0.856 nan 8.190 nan 0.000 0.441 106 E N 1.069 121.298 120.200 0.048 0.000 2.113 106 E HA 0.391 4.741 4.350 0.000 0.000 0.273 106 E C -2.260 174.453 176.600 0.188 0.000 0.924 106 E CA -0.591 55.856 56.400 0.078 0.000 0.764 106 E CB 1.543 31.289 29.700 0.077 0.000 1.104 106 E HN 0.772 nan 8.360 nan 0.000 0.406 107 Y N 4.396 124.705 120.300 0.016 0.000 2.326 107 Y HA 0.227 4.777 4.550 -0.000 0.000 0.331 107 Y C -0.507 175.435 175.900 0.070 0.000 0.962 107 Y CA -1.308 56.849 58.100 0.096 0.000 1.167 107 Y CB 0.706 39.232 38.460 0.110 0.000 1.148 107 Y HN 0.643 nan 8.280 nan 0.000 0.463 108 K N 4.868 125.162 120.400 -0.177 0.000 3.150 108 K HA -0.222 4.098 4.320 0.000 0.000 0.267 108 K C 0.995 177.523 176.600 -0.120 0.000 1.028 108 K CA 0.883 57.017 56.287 -0.253 0.000 0.753 108 K CB -1.572 30.616 32.500 -0.521 0.000 1.288 108 K HN 1.336 nan 8.250 nan 0.000 0.473 109 G N -0.508 108.270 108.800 -0.037 0.000 2.302 109 G HA2 -0.367 3.594 3.960 0.000 0.000 0.263 109 G HA3 -0.367 3.594 3.960 0.000 0.000 0.263 109 G C 0.046 174.933 174.900 -0.022 0.000 0.995 109 G CA 0.790 45.878 45.100 -0.020 0.000 0.622 109 G HN 0.409 nan 8.290 nan 0.000 0.538 110 E N 1.246 121.424 120.200 -0.037 0.000 2.249 110 E HA 0.478 4.828 4.350 0.000 0.000 0.280 110 E C -0.072 176.517 176.600 -0.017 0.000 1.016 110 E CA -0.060 56.321 56.400 -0.033 0.000 0.830 110 E CB 0.926 30.597 29.700 -0.048 0.000 1.081 110 E HN 0.150 nan 8.360 nan 0.000 0.395 111 T N 4.182 118.715 114.554 -0.036 0.000 2.737 111 T HA 0.294 4.644 4.350 0.000 0.000 0.296 111 T C -0.063 174.573 174.700 -0.105 0.000 0.922 111 T CA -0.280 61.788 62.100 -0.053 0.000 1.079 111 T CB 0.384 69.222 68.868 -0.051 0.000 0.892 111 T HN 0.085 nan 8.240 nan 0.000 0.514 112 K N 1.901 122.211 120.400 -0.151 0.000 2.385 112 K HA 0.705 5.025 4.320 0.000 0.000 0.248 112 K C -0.432 175.920 176.600 -0.414 0.000 0.955 112 K CA -0.728 55.372 56.287 -0.312 0.000 0.816 112 K CB 1.903 34.192 32.500 -0.351 0.000 1.250 112 K HN 0.626 nan 8.250 nan 0.000 0.434 113 S N 0.657 115.995 115.700 -0.603 0.000 2.568 113 S HA 0.810 5.280 4.470 0.000 0.000 0.293 113 S C -1.124 172.968 174.600 -0.846 0.000 1.089 113 S CA -0.781 57.107 58.200 -0.519 0.000 0.945 113 S CB 0.727 63.710 63.200 -0.361 0.000 1.077 113 S HN 0.306 nan 8.310 nan 0.000 0.485 114 F N 0.138 119.901 119.950 -0.312 0.000 2.588 114 F HA 0.519 5.045 4.527 -0.001 0.000 0.310 114 F C -0.900 174.735 175.800 -0.275 0.000 1.082 114 F CA -0.966 56.869 58.000 -0.274 0.000 0.929 114 F CB 1.316 40.209 39.000 -0.179 0.000 1.254 114 F HN 0.574 nan 8.300 nan 0.000 0.455 115 Y N 2.360 122.745 120.300 0.141 0.000 2.304 115 Y HA 0.242 4.794 4.550 0.002 0.000 0.327 115 Y C -1.492 174.443 175.900 0.059 0.000 1.209 115 Y CA -1.776 56.368 58.100 0.073 0.000 1.299 115 Y CB 0.343 38.834 38.460 0.051 0.000 1.249 115 Y HN 0.363 nan 8.280 nan 0.000 0.519 116 P HA -0.264 nan 4.420 nan 0.000 0.217 116 P C 1.204 178.543 177.300 0.064 0.000 1.151 116 P CA 2.220 65.362 63.100 0.071 0.000 0.849 116 P CB 0.252 31.994 31.700 0.069 0.000 0.787 117 E N 0.236 120.498 120.200 0.103 0.000 2.150 117 E HA -0.203 4.147 4.350 0.000 0.000 0.193 117 E C 1.622 178.265 176.600 0.070 0.000 0.985 117 E CA 1.240 57.683 56.400 0.071 0.000 0.814 117 E CB -0.940 28.794 29.700 0.056 0.000 0.752 117 E HN 0.402 nan 8.360 nan 0.000 0.466 118 E N 1.002 121.277 120.200 0.125 0.000 2.107 118 E HA -0.084 4.266 4.350 0.000 0.000 0.191 118 E C 2.364 178.959 176.600 -0.007 0.000 0.982 118 E CA 1.176 57.645 56.400 0.115 0.000 0.809 118 E CB 0.034 29.897 29.700 0.272 0.000 0.756 118 E HN 0.103 nan 8.360 nan 0.000 0.459 119 V N 1.120 121.006 119.914 -0.045 0.000 2.261 119 V HA -0.247 3.873 4.120 0.000 0.000 0.246 119 V C 2.288 178.314 176.094 -0.112 0.000 1.047 119 V CA 1.897 64.109 62.300 -0.147 0.000 1.015 119 V CB -0.534 31.184 31.823 -0.175 0.000 0.642 119 V HN 0.181 nan 8.190 nan 0.000 0.446 120 S N 0.912 116.576 115.700 -0.061 0.000 2.400 120 S HA -0.204 4.266 4.470 0.000 0.000 0.232 120 S C 2.236 176.815 174.600 -0.035 0.000 1.025 120 S CA 1.679 59.854 58.200 -0.041 0.000 0.993 120 S CB -0.434 62.763 63.200 -0.005 0.000 0.808 120 S HN 0.840 nan 8.310 nan 0.000 0.478 121 S N 1.734 117.420 115.700 -0.025 0.000 2.399 121 S HA -0.067 4.403 4.470 0.000 0.000 0.231 121 S C 1.822 176.397 174.600 -0.042 0.000 1.022 121 S CA 1.037 59.226 58.200 -0.019 0.000 0.983 121 S CB -0.536 62.666 63.200 0.003 0.000 0.803 121 S HN 0.428 nan 8.310 nan 0.000 0.480 122 M N 0.961 120.515 119.600 -0.077 0.000 2.117 122 M HA -0.041 4.439 4.480 0.000 0.000 0.262 122 M C 2.266 178.511 176.300 -0.091 0.000 1.065 122 M CA 1.366 56.601 55.300 -0.108 0.000 1.114 122 M CB -0.624 31.864 32.600 -0.186 0.000 1.361 122 M HN 0.246 nan 8.290 nan 0.000 0.408 123 V N 0.234 120.099 119.914 -0.082 0.000 2.358 123 V HA -0.232 3.888 4.120 0.000 0.000 0.246 123 V C 2.277 178.349 176.094 -0.036 0.000 1.047 123 V CA 1.268 63.534 62.300 -0.057 0.000 1.035 123 V CB -0.610 31.185 31.823 -0.046 0.000 0.658 123 V HN 0.336 nan 8.190 nan 0.000 0.452 124 L N 0.075 121.280 121.223 -0.031 0.000 2.083 124 L HA -0.134 4.206 4.340 0.000 0.000 0.209 124 L C 2.572 179.431 176.870 -0.018 0.000 1.083 124 L CA 2.145 56.973 54.840 -0.019 0.000 0.752 124 L CB -1.476 40.575 42.059 -0.014 0.000 0.899 124 L HN 0.346 nan 8.230 nan 0.000 0.433 125 T N -1.181 113.358 114.554 -0.025 0.000 2.821 125 T HA -0.196 4.154 4.350 0.000 0.000 0.267 125 T C 1.943 176.630 174.700 -0.022 0.000 1.046 125 T CA 1.397 63.484 62.100 -0.022 0.000 1.139 125 T CB -0.032 68.819 68.868 -0.028 0.000 0.871 125 T HN 0.079 nan 8.240 nan 0.000 0.454 126 K N 1.228 121.610 120.400 -0.030 0.000 2.057 126 K HA 0.032 4.352 4.320 0.000 0.000 0.207 126 K C 2.098 178.690 176.600 -0.013 0.000 1.049 126 K CA 1.293 57.565 56.287 -0.026 0.000 0.931 126 K CB -0.429 32.049 32.500 -0.036 0.000 0.714 126 K HN 0.127 nan 8.250 nan 0.000 0.440 127 M N 0.994 120.587 119.600 -0.011 0.000 2.117 127 M HA -0.091 4.389 4.480 0.000 0.000 0.262 127 M C 2.124 178.423 176.300 -0.001 0.000 1.065 127 M CA 1.676 56.972 55.300 -0.006 0.000 1.114 127 M CB -1.008 31.588 32.600 -0.006 0.000 1.361 127 M HN 0.244 nan 8.290 nan 0.000 0.408 128 K N 1.086 121.485 120.400 -0.002 0.000 2.032 128 K HA -0.218 4.102 4.320 0.000 0.000 0.209 128 K C 1.833 178.439 176.600 0.010 0.000 1.048 128 K CA 2.011 58.300 56.287 0.004 0.000 0.927 128 K CB -0.096 32.404 32.500 0.000 0.000 0.712 128 K HN 0.565 nan 8.250 nan 0.000 0.441 129 E N 0.278 120.481 120.200 0.006 0.000 2.204 129 E HA -0.166 4.184 4.350 0.000 0.000 0.194 129 E C 2.058 178.671 176.600 0.021 0.000 0.989 129 E CA 0.954 57.361 56.400 0.011 0.000 0.824 129 E CB -0.315 29.387 29.700 0.003 0.000 0.756 129 E HN 0.370 nan 8.360 nan 0.000 0.477 130 I N 1.693 122.274 120.570 0.018 0.000 2.252 130 I HA -0.242 3.928 4.170 0.000 0.000 0.245 130 I C 2.685 178.836 176.117 0.056 0.000 1.102 130 I CA 1.104 62.421 61.300 0.027 0.000 1.385 130 I CB -0.279 37.725 38.000 0.008 0.000 1.064 130 I HN 0.242 nan 8.210 nan 0.000 0.414 131 A N 0.534 123.381 122.820 0.045 0.000 1.845 131 A HA -0.231 4.089 4.320 0.000 0.000 0.215 131 A C 2.191 179.839 177.584 0.107 0.000 1.195 131 A CA 1.699 53.781 52.037 0.076 0.000 0.616 131 A CB -0.704 18.322 19.000 0.043 0.000 0.832 131 A HN 0.417 nan 8.150 nan 0.000 0.443 132 E N -0.239 119.997 120.200 0.060 0.000 2.130 132 E HA -0.179 4.171 4.350 0.000 0.000 0.196 132 E C 2.221 178.846 176.600 0.042 0.000 0.998 132 E CA 1.010 57.435 56.400 0.042 0.000 0.806 132 E CB -0.308 29.405 29.700 0.022 0.000 0.738 132 E HN 0.628 nan 8.360 nan 0.000 0.459 133 A N 0.577 123.431 122.820 0.056 0.000 1.969 133 A HA -0.189 4.132 4.320 0.000 0.000 0.218 133 A C 1.962 179.588 177.584 0.070 0.000 1.169 133 A CA 1.180 53.248 52.037 0.050 0.000 0.635 133 A CB -0.509 18.522 19.000 0.052 0.000 0.810 133 A HN 0.379 nan 8.150 nan 0.000 0.445 134 Y N 0.388 120.681 120.300 -0.012 0.000 2.153 134 Y HA -0.007 4.543 4.550 -0.001 0.000 0.289 134 Y C 1.914 177.805 175.900 -0.015 0.000 1.119 134 Y CA 1.650 59.742 58.100 -0.014 0.000 1.116 134 Y CB -0.338 38.111 38.460 -0.017 0.000 1.004 134 Y HN 0.160 nan 8.280 nan 0.000 0.501 135 L N -0.153 121.053 121.223 -0.028 0.000 2.201 135 L HA -0.014 4.326 4.340 0.000 0.000 0.212 135 L C 1.765 178.566 176.870 -0.114 0.000 1.105 135 L CA 1.136 55.910 54.840 -0.109 0.000 0.775 135 L CB -1.106 40.966 42.059 0.021 0.000 0.913 135 L HN 0.600 nan 8.230 nan 0.000 0.440 136 G N 0.941 109.699 108.800 -0.069 0.000 2.176 136 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 136 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 136 G C -0.075 174.804 174.900 -0.035 0.000 1.024 136 G CA 0.751 45.818 45.100 -0.056 0.000 0.755 136 G HN 0.397 nan 8.290 nan 0.000 0.507 137 K N -0.290 120.098 120.400 -0.020 0.000 2.556 137 K HA 0.685 5.005 4.320 0.000 0.000 0.274 137 K C 0.291 176.891 176.600 -0.001 0.000 0.966 137 K CA -0.002 56.277 56.287 -0.012 0.000 0.865 137 K CB 0.544 33.034 32.500 -0.016 0.000 1.444 137 K HN 0.413 nan 8.250 nan 0.000 0.433 138 T N 0.150 114.704 114.554 -0.001 0.000 2.870 138 T HA 0.401 4.751 4.350 0.000 0.000 0.300 138 T C 0.009 174.712 174.700 0.005 0.000 0.989 138 T CA -0.741 61.361 62.100 0.003 0.000 1.139 138 T CB 0.690 69.559 68.868 0.002 0.000 0.920 138 T HN 0.220 nan 8.240 nan 0.000 0.537 139 V N 4.015 123.934 119.914 0.009 0.000 2.407 139 V HA 0.316 4.437 4.120 0.000 0.000 0.278 139 V C 0.838 176.936 176.094 0.005 0.000 1.037 139 V CA -0.293 62.012 62.300 0.009 0.000 0.900 139 V CB 1.179 33.010 31.823 0.014 0.000 0.983 139 V HN 1.188 nan 8.190 nan 0.000 0.459 140 T N 3.064 117.620 114.554 0.004 0.000 3.138 140 T HA 0.143 4.493 4.350 0.000 0.000 0.245 140 T C 0.623 175.323 174.700 0.000 0.000 0.982 140 T CA 0.053 62.155 62.100 0.002 0.000 1.134 140 T CB 0.118 68.987 68.868 0.001 0.000 1.032 140 T HN 0.621 nan 8.240 nan 0.000 0.442 141 N N 1.196 119.896 118.700 -0.001 0.000 2.518 141 N HA 0.625 5.365 4.740 0.000 0.000 0.283 141 N C -0.848 174.659 175.510 -0.005 0.000 1.119 141 N CA -0.370 52.678 53.050 -0.004 0.000 0.983 141 N CB 1.140 39.624 38.487 -0.005 0.000 1.139 141 N HN 0.447 nan 8.380 nan 0.000 0.465 142 A N 1.128 123.943 122.820 -0.008 0.000 2.612 142 A HA 0.612 4.933 4.320 0.000 0.000 0.293 142 A C -1.504 176.070 177.584 -0.017 0.000 1.075 142 A CA -0.567 51.463 52.037 -0.011 0.000 0.680 142 A CB 1.249 20.243 19.000 -0.009 0.000 1.279 142 A HN 0.383 nan 8.150 nan 0.000 0.411 143 V N 1.277 121.177 119.914 -0.023 0.000 2.444 143 V HA 0.545 4.665 4.120 0.000 0.000 0.294 143 V C -0.514 175.560 176.094 -0.034 0.000 1.022 143 V CA -0.465 61.817 62.300 -0.031 0.000 0.850 143 V CB 1.463 33.263 31.823 -0.038 0.000 0.992 143 V HN 0.735 nan 8.190 nan 0.000 0.426 144 V N 4.042 123.934 119.914 -0.037 0.000 2.581 144 V HA 0.609 4.729 4.120 0.000 0.000 0.303 144 V C 0.459 176.513 176.094 -0.067 0.000 1.041 144 V CA -0.505 61.769 62.300 -0.043 0.000 0.907 144 V CB 2.246 34.050 31.823 -0.032 0.000 0.994 144 V HN 0.983 nan 8.190 nan 0.000 0.442 145 T N 1.329 115.832 114.554 -0.085 0.000 2.927 145 T HA 0.818 5.168 4.350 0.000 0.000 0.281 145 T C -0.584 174.000 174.700 -0.193 0.000 0.998 145 T CA -0.768 61.257 62.100 -0.127 0.000 1.019 145 T CB 2.005 70.802 68.868 -0.118 0.000 1.061 145 T HN 0.523 nan 8.240 nan 0.000 0.518 146 V N 1.731 121.480 119.914 -0.276 0.000 3.048 146 V HA 0.495 4.615 4.120 0.000 0.000 0.303 146 V C -2.723 173.017 176.094 -0.589 0.000 1.214 146 V CA -2.339 59.659 62.300 -0.504 0.000 0.984 146 V CB 2.791 34.380 31.823 -0.390 0.000 1.054 146 V HN 0.802 nan 8.190 nan 0.000 0.430 147 P HA 0.172 nan 4.420 nan 0.000 0.268 147 P C 0.303 177.233 177.300 -0.615 0.000 1.208 147 P CA 0.488 63.093 63.100 -0.824 0.000 0.777 147 P CB 0.770 31.639 31.700 -1.385 0.000 0.875 148 A N 2.924 125.530 122.820 -0.357 0.000 1.978 148 A HA -0.214 4.106 4.320 0.000 0.000 0.220 148 A C 1.579 179.137 177.584 -0.043 0.000 1.170 148 A CA 1.730 53.681 52.037 -0.143 0.000 0.636 148 A CB -1.725 17.253 19.000 -0.037 0.000 0.810 148 A HN 0.757 nan 8.150 nan 0.000 0.448 149 Y N -3.576 116.772 120.300 0.081 0.000 2.578 149 Y HA 0.434 4.985 4.550 0.001 0.000 0.297 149 Y C 0.105 176.153 175.900 0.248 0.000 1.176 149 Y CA -1.621 56.558 58.100 0.132 0.000 1.315 149 Y CB -0.861 37.661 38.460 0.104 0.000 1.031 149 Y HN 0.074 nan 8.280 nan 0.000 0.524 150 F N 4.173 124.008 119.950 -0.192 0.000 2.543 150 F HA 0.125 4.651 4.527 -0.001 0.000 0.375 150 F C 0.742 176.539 175.800 -0.005 0.000 1.075 150 F CA -1.322 56.632 58.000 -0.078 0.000 1.225 150 F CB -0.168 38.741 39.000 -0.150 0.000 1.099 150 F HN 0.299 nan 8.300 nan 0.000 0.561 151 N N 1.606 120.350 118.700 0.073 0.000 2.322 151 N HA 0.023 4.763 4.740 0.000 0.000 0.270 151 N C 0.519 176.048 175.510 0.032 0.000 1.286 151 N CA -0.268 52.808 53.050 0.043 0.000 0.948 151 N CB 0.321 38.812 38.487 0.007 0.000 1.164 151 N HN 0.380 nan 8.380 nan 0.000 0.551 152 D N -0.958 119.456 120.400 0.022 0.000 2.178 152 D HA -0.092 4.548 4.640 0.000 0.000 0.201 152 D C 1.438 177.742 176.300 0.006 0.000 0.980 152 D CA 1.161 55.172 54.000 0.019 0.000 0.842 152 D CB -0.380 40.429 40.800 0.015 0.000 0.948 152 D HN 0.527 nan 8.370 nan 0.000 0.472 153 S N 0.570 116.260 115.700 -0.016 0.000 2.371 153 S HA -0.130 4.340 4.470 0.000 0.000 0.224 153 S C 1.936 176.510 174.600 -0.043 0.000 1.029 153 S CA 0.758 58.941 58.200 -0.030 0.000 0.978 153 S CB -0.130 63.046 63.200 -0.039 0.000 0.833 153 S HN 0.348 nan 8.310 nan 0.000 0.466 154 Q N 0.669 120.411 119.800 -0.097 0.000 2.119 154 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 154 Q C 2.379 178.430 176.000 0.085 0.000 0.972 154 Q CA 1.033 56.738 55.803 -0.163 0.000 0.847 154 Q CB -0.138 28.192 28.738 -0.681 0.000 0.903 154 Q HN 0.437 nan 8.270 nan 0.000 0.433 155 R N 0.128 120.703 120.500 0.125 0.000 2.090 155 R HA -0.090 4.250 4.340 0.000 0.000 0.228 155 R C 2.371 178.714 176.300 0.071 0.000 1.110 155 R CA 0.795 56.978 56.100 0.139 0.000 0.973 155 R CB -0.087 30.272 30.300 0.098 0.000 0.869 155 R HN 0.249 nan 8.270 nan 0.000 0.440 156 Q N 0.573 120.396 119.800 0.038 0.000 2.030 156 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 156 Q C 2.192 178.202 176.000 0.017 0.000 0.986 156 Q CA 2.046 57.859 55.803 0.017 0.000 0.843 156 Q CB -0.234 28.505 28.738 0.001 0.000 0.904 156 Q HN 0.346 nan 8.270 nan 0.000 0.420 157 A N -0.099 122.732 122.820 0.017 0.000 1.940 157 A HA -0.172 4.148 4.320 0.000 0.000 0.219 157 A C 2.272 179.882 177.584 0.042 0.000 1.176 157 A CA 2.090 54.139 52.037 0.019 0.000 0.631 157 A CB -0.788 18.220 19.000 0.014 0.000 0.814 157 A HN 0.432 nan 8.150 nan 0.000 0.446 158 T N -0.695 113.902 114.554 0.073 0.000 2.821 158 T HA -0.096 4.254 4.350 0.000 0.000 0.267 158 T C 1.969 176.692 174.700 0.037 0.000 1.046 158 T CA 1.501 63.645 62.100 0.073 0.000 1.139 158 T CB -0.116 68.817 68.868 0.109 0.000 0.871 158 T HN 0.589 nan 8.240 nan 0.000 0.454 159 K N 0.799 121.217 120.400 0.030 0.000 2.057 159 K HA -0.152 4.168 4.320 0.000 0.000 0.206 159 K C 1.712 178.319 176.600 0.011 0.000 1.050 159 K CA 1.525 57.821 56.287 0.015 0.000 0.935 159 K CB -0.082 32.425 32.500 0.012 0.000 0.715 159 K HN 0.178 nan 8.250 nan 0.000 0.439 160 D N 0.558 120.965 120.400 0.011 0.000 2.117 160 D HA -0.137 4.504 4.640 0.000 0.000 0.197 160 D C 1.802 178.110 176.300 0.013 0.000 0.987 160 D CA 1.332 55.336 54.000 0.007 0.000 0.829 160 D CB -0.273 40.526 40.800 -0.003 0.000 0.961 160 D HN 0.332 nan 8.370 nan 0.000 0.460 161 A N 0.845 123.676 122.820 0.019 0.000 1.986 161 A HA -0.095 4.225 4.320 0.000 0.000 0.220 161 A C 2.350 179.942 177.584 0.013 0.000 1.171 161 A CA 2.214 54.263 52.037 0.021 0.000 0.640 161 A CB -1.023 17.991 19.000 0.024 0.000 0.811 161 A HN 0.324 nan 8.150 nan 0.000 0.451 162 G N -1.378 107.428 108.800 0.010 0.000 2.394 162 G HA2 -0.079 3.881 3.960 0.000 0.000 0.215 162 G HA3 -0.079 3.881 3.960 0.000 0.000 0.215 162 G C 1.567 176.471 174.900 0.005 0.000 1.165 162 G CA 1.510 46.613 45.100 0.005 0.000 0.784 162 G HN 0.424 nan 8.290 nan 0.000 0.535 163 T N 2.183 116.741 114.554 0.007 0.000 2.684 163 T HA -0.185 4.165 4.350 0.000 0.000 0.267 163 T C 2.408 177.114 174.700 0.011 0.000 1.036 163 T CA 1.483 63.587 62.100 0.007 0.000 1.148 163 T CB -0.337 68.534 68.868 0.006 0.000 0.863 163 T HN 0.523 nan 8.240 nan 0.000 0.436 164 I N 0.002 120.582 120.570 0.016 0.000 2.756 164 I HA 0.142 4.312 4.170 0.000 0.000 0.262 164 I C 2.306 178.434 176.117 0.018 0.000 1.225 164 I CA 0.967 62.280 61.300 0.022 0.000 1.472 164 I CB -0.528 37.493 38.000 0.036 0.000 1.094 164 I HN 0.094 nan 8.210 nan 0.000 0.454 165 A N 1.399 124.226 122.820 0.011 0.000 2.251 165 A HA 0.424 4.744 4.320 0.000 0.000 0.209 165 A C 1.853 179.440 177.584 0.005 0.000 1.187 165 A CA 0.564 52.603 52.037 0.005 0.000 0.823 165 A CB -0.798 18.201 19.000 -0.001 0.000 0.846 165 A HN 0.837 nan 8.150 nan 0.000 0.486 166 G N -1.631 107.173 108.800 0.007 0.000 2.137 166 G HA2 -0.155 3.805 3.960 0.000 0.000 0.237 166 G HA3 -0.155 3.805 3.960 0.000 0.000 0.237 166 G C -0.279 174.623 174.900 0.004 0.000 1.002 166 G CA 0.266 45.370 45.100 0.007 0.000 0.702 166 G HN 0.384 nan 8.290 nan 0.000 0.515 167 L N 1.013 122.237 121.223 0.003 0.000 2.307 167 L HA 0.469 4.809 4.340 0.000 0.000 0.284 167 L C 0.387 177.257 176.870 0.000 0.000 1.023 167 L CA -1.198 53.642 54.840 0.001 0.000 0.810 167 L CB 1.625 43.683 42.059 -0.001 0.000 1.231 167 L HN 0.307 nan 8.230 nan 0.000 0.423 168 N N 3.730 122.429 118.700 -0.001 0.000 2.521 168 N HA 0.110 4.850 4.740 0.000 0.000 0.236 168 N C -1.017 174.490 175.510 -0.004 0.000 1.067 168 N CA -0.412 52.637 53.050 -0.002 0.000 0.939 168 N CB 0.828 39.314 38.487 -0.002 0.000 1.201 168 N HN 0.327 nan 8.380 nan 0.000 0.511 169 V N 5.516 125.427 119.914 -0.005 0.000 2.390 169 V HA -0.029 4.091 4.120 0.000 0.000 0.260 169 V C 1.698 177.786 176.094 -0.010 0.000 1.043 169 V CA -0.257 62.038 62.300 -0.008 0.000 1.047 169 V CB 0.558 32.376 31.823 -0.007 0.000 1.066 169 V HN 0.669 nan 8.190 nan 0.000 0.481 170 L N 4.117 125.332 121.223 -0.013 0.000 2.083 170 L HA 0.067 4.407 4.340 0.000 0.000 0.209 170 L C 1.188 178.049 176.870 -0.016 0.000 1.083 170 L CA 1.544 56.375 54.840 -0.014 0.000 0.752 170 L CB -0.674 41.375 42.059 -0.017 0.000 0.899 170 L HN 0.758 nan 8.230 nan 0.000 0.433 171 R N -1.735 118.753 120.500 -0.020 0.000 2.687 171 R HA 0.404 4.744 4.340 0.000 0.000 0.265 171 R C -1.825 174.457 176.300 -0.030 0.000 1.048 171 R CA -0.522 55.564 56.100 -0.024 0.000 0.884 171 R CB 1.018 31.302 30.300 -0.028 0.000 1.258 171 R HN -0.211 nan 8.270 nan 0.000 0.469 172 I N 5.766 126.318 120.570 -0.031 0.000 2.354 172 I HA 0.385 4.555 4.170 0.000 0.000 0.286 172 I C 0.095 176.177 176.117 -0.058 0.000 1.007 172 I CA -0.490 60.786 61.300 -0.040 0.000 1.167 172 I CB 0.896 38.882 38.000 -0.023 0.000 1.320 172 I HN 0.578 nan 8.210 nan 0.000 0.458 173 I N 3.665 124.185 120.570 -0.083 0.000 2.797 173 I HA 0.601 4.772 4.170 0.000 0.000 0.307 173 I C -0.137 175.895 176.117 -0.141 0.000 1.033 173 I CA -0.905 60.330 61.300 -0.109 0.000 1.071 173 I CB 1.849 39.776 38.000 -0.121 0.000 1.255 173 I HN 0.251 nan 8.210 nan 0.000 0.445 174 N N 3.222 121.826 118.700 -0.160 0.000 2.508 174 N HA 0.075 4.816 4.740 0.000 0.000 0.264 174 N C 0.547 175.947 175.510 -0.184 0.000 1.216 174 N CA -0.096 52.845 53.050 -0.182 0.000 0.943 174 N CB 0.983 39.374 38.487 -0.160 0.000 1.113 174 N HN 0.696 nan 8.380 nan 0.000 0.447 175 E N 1.425 121.512 120.200 -0.189 0.000 2.077 175 E HA -0.151 4.199 4.350 0.000 0.000 0.193 175 E C -0.868 175.668 176.600 -0.108 0.000 0.989 175 E CA 1.216 57.530 56.400 -0.144 0.000 0.800 175 E CB -0.573 29.036 29.700 -0.151 0.000 0.746 175 E HN 0.529 nan 8.360 nan 0.000 0.452 176 P HA -0.114 nan 4.420 nan 0.000 0.216 176 P C 1.250 178.484 177.300 -0.109 0.000 1.153 176 P CA 1.410 64.473 63.100 -0.063 0.000 0.848 176 P CB 0.019 31.694 31.700 -0.041 0.000 0.787 177 T N -0.623 113.786 114.554 -0.242 0.000 2.788 177 T HA -0.120 4.231 4.350 0.000 0.000 0.268 177 T C 1.882 176.372 174.700 -0.351 0.000 1.044 177 T CA 1.561 63.345 62.100 -0.526 0.000 1.139 177 T CB -0.918 67.526 68.868 -0.708 0.000 0.867 177 T HN 0.036 nan 8.240 nan 0.000 0.454 178 A N 1.572 124.269 122.820 -0.205 0.000 1.877 178 A HA 0.108 4.428 4.320 0.000 0.000 0.216 178 A C 2.663 180.219 177.584 -0.047 0.000 1.186 178 A CA 1.914 53.883 52.037 -0.112 0.000 0.620 178 A CB -1.183 17.767 19.000 -0.084 0.000 0.822 178 A HN 0.506 nan 8.150 nan 0.000 0.443 179 A N -0.154 122.652 122.820 -0.024 0.000 1.877 179 A HA 0.127 4.447 4.320 0.000 0.000 0.216 179 A C 2.532 180.184 177.584 0.114 0.000 1.186 179 A CA 2.284 54.345 52.037 0.039 0.000 0.620 179 A CB -1.103 17.942 19.000 0.075 0.000 0.822 179 A HN 1.118 nan 8.150 nan 0.000 0.443 180 A N -0.126 122.766 122.820 0.121 0.000 1.902 180 A HA -0.104 4.216 4.320 0.000 0.000 0.217 180 A C 2.104 179.821 177.584 0.222 0.000 1.181 180 A CA 1.579 53.750 52.037 0.224 0.000 0.623 180 A CB -0.629 18.574 19.000 0.340 0.000 0.818 180 A HN 0.510 nan 8.150 nan 0.000 0.443 181 I N -0.296 120.361 120.570 0.144 0.000 2.394 181 I HA -0.254 3.916 4.170 0.000 0.000 0.251 181 I C 2.860 179.029 176.117 0.087 0.000 1.136 181 I CA 0.830 62.211 61.300 0.135 0.000 1.425 181 I CB -0.261 37.777 38.000 0.064 0.000 1.079 181 I HN 0.370 nan 8.210 nan 0.000 0.425 182 A N 0.076 122.901 122.820 0.008 0.000 1.972 182 A HA -0.208 4.113 4.320 0.000 0.000 0.219 182 A C 1.856 179.230 177.584 -0.350 0.000 1.169 182 A CA 1.512 53.438 52.037 -0.185 0.000 0.635 182 A CB -0.703 18.032 19.000 -0.442 0.000 0.810 182 A HN 0.454 nan 8.150 nan 0.000 0.446 183 Y N -0.943 119.321 120.300 -0.059 0.000 2.466 183 Y HA 0.342 4.893 4.550 0.000 0.000 0.272 183 Y C 1.809 177.715 175.900 0.011 0.000 1.169 183 Y CA 0.113 58.185 58.100 -0.047 0.000 1.285 183 Y CB 0.008 38.443 38.460 -0.041 0.000 1.078 183 Y HN 0.442 nan 8.280 nan 0.000 0.523 184 G N 0.385 109.278 108.800 0.154 0.000 2.143 184 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 184 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 184 G C 0.725 175.692 174.900 0.112 0.000 0.991 184 G CA 0.429 45.603 45.100 0.124 0.000 0.689 184 G HN 0.424 nan 8.290 nan 0.000 0.522 185 L N 0.737 122.047 121.223 0.145 0.000 2.650 185 L HA 0.151 4.491 4.340 0.000 0.000 0.235 185 L C 1.986 178.884 176.870 0.047 0.000 1.149 185 L CA 0.971 55.870 54.840 0.098 0.000 0.887 185 L CB -0.155 41.980 42.059 0.126 0.000 1.021 185 L HN 0.468 nan 8.230 nan 0.000 0.441 186 D N -0.961 119.487 120.400 0.080 0.000 2.379 186 D HA -0.032 4.608 4.640 0.000 0.000 0.208 186 D C 0.515 176.793 176.300 -0.037 0.000 1.065 186 D CA -0.196 53.801 54.000 -0.005 0.000 0.848 186 D CB 0.186 41.121 40.800 0.225 0.000 0.949 186 D HN 0.152 nan 8.370 nan 0.000 0.509 187 K N 1.451 121.848 120.400 -0.005 0.000 2.485 187 K HA 0.069 4.389 4.320 0.000 0.000 0.277 187 K C 0.275 176.848 176.600 -0.044 0.000 0.990 187 K CA 0.155 56.435 56.287 -0.012 0.000 0.994 187 K CB 0.899 33.401 32.500 0.004 0.000 0.906 187 K HN 0.020 nan 8.250 nan 0.000 0.488 188 K N 2.869 123.245 120.400 -0.040 0.000 2.363 188 K HA 0.041 4.361 4.320 0.000 0.000 0.289 188 K C 0.509 177.081 176.600 -0.047 0.000 1.063 188 K CA -0.336 55.920 56.287 -0.052 0.000 0.967 188 K CB 0.223 32.700 32.500 -0.039 0.000 0.987 188 K HN 0.373 nan 8.250 nan 0.000 0.473 189 V N -0.049 119.828 119.914 -0.062 0.000 3.859 189 V HA 0.477 4.597 4.120 0.000 0.000 0.277 189 V C 1.230 177.291 176.094 -0.055 0.000 1.173 189 V CA -0.043 62.222 62.300 -0.058 0.000 0.872 189 V CB 0.468 32.245 31.823 -0.076 0.000 1.240 189 V HN 0.701 nan 8.190 nan 0.000 0.437 190 G N -1.350 107.417 108.800 -0.056 0.000 2.744 190 G HA2 0.616 4.576 3.960 0.000 0.000 0.211 190 G HA3 0.616 4.576 3.960 0.000 0.000 0.211 190 G C 0.294 175.162 174.900 -0.053 0.000 1.146 190 G CA 0.691 45.763 45.100 -0.047 0.000 0.787 190 G HN 1.368 nan 8.290 nan 0.000 0.534 191 A N -0.483 122.293 122.820 -0.074 0.000 2.504 191 A HA 0.723 5.043 4.320 0.000 0.000 0.285 191 A C -0.787 176.739 177.584 -0.098 0.000 1.261 191 A CA -0.631 51.361 52.037 -0.076 0.000 0.741 191 A CB 0.866 19.821 19.000 -0.076 0.000 1.327 191 A HN 0.087 nan 8.150 nan 0.000 0.441 192 E N 0.340 120.494 120.200 -0.077 0.000 2.360 192 E HA 0.288 4.638 4.350 0.000 0.000 0.269 192 E C -0.249 176.291 176.600 -0.100 0.000 1.022 192 E CA -0.033 56.332 56.400 -0.059 0.000 0.887 192 E CB 0.507 30.206 29.700 -0.001 0.000 0.990 192 E HN 0.418 nan 8.360 nan 0.000 0.426 193 R N 3.729 124.185 120.500 -0.073 0.000 2.439 193 R HA 0.259 4.599 4.340 0.000 0.000 0.310 193 R C -1.232 175.170 176.300 0.170 0.000 0.955 193 R CA -0.558 55.516 56.100 -0.043 0.000 0.853 193 R CB 0.755 30.990 30.300 -0.107 0.000 1.171 193 R HN 0.558 nan 8.270 nan 0.000 0.449 194 N N 2.375 121.344 118.700 0.449 0.000 2.426 194 N HA 0.297 5.037 4.740 0.000 0.000 0.275 194 N C -1.199 174.393 175.510 0.137 0.000 1.019 194 N CA -0.530 52.632 53.050 0.186 0.000 0.941 194 N CB 2.270 40.784 38.487 0.046 0.000 1.123 194 N HN 0.136 nan 8.380 nan 0.000 0.486 195 V N 2.762 122.730 119.914 0.091 0.000 2.680 195 V HA 0.405 4.525 4.120 0.000 0.000 0.309 195 V C -0.403 175.715 176.094 0.039 0.000 1.052 195 V CA -0.871 61.463 62.300 0.058 0.000 0.908 195 V CB 1.939 33.818 31.823 0.092 0.000 1.001 195 V HN 0.518 nan 8.190 nan 0.000 0.431 196 L N 5.394 126.612 121.223 -0.010 0.000 2.298 196 L HA 0.593 4.933 4.340 0.000 0.000 0.284 196 L C -0.914 175.981 176.870 0.042 0.000 1.013 196 L CA -0.402 54.446 54.840 0.012 0.000 0.824 196 L CB 0.940 42.971 42.059 -0.047 0.000 1.221 196 L HN 0.465 nan 8.230 nan 0.000 0.418 197 I N 5.367 125.985 120.570 0.080 0.000 2.304 197 I HA 0.172 4.342 4.170 0.000 0.000 0.291 197 I C -0.574 175.637 176.117 0.157 0.000 1.018 197 I CA -0.101 61.261 61.300 0.103 0.000 1.260 197 I CB 0.865 38.907 38.000 0.070 0.000 1.390 197 I HN 0.533 nan 8.210 nan 0.000 0.475 198 F N 7.369 127.351 119.950 0.052 0.000 2.308 198 F HA 0.383 4.910 4.527 0.000 0.000 0.370 198 F C 0.121 176.016 175.800 0.157 0.000 1.100 198 F CA -0.454 57.619 58.000 0.121 0.000 1.108 198 F CB 0.439 39.522 39.000 0.139 0.000 1.293 198 F HN 0.410 nan 8.300 nan 0.000 0.478 199 N N 6.200 124.898 118.700 -0.004 0.000 2.476 199 N HA 0.322 5.062 4.740 0.000 0.000 0.257 199 N C -1.956 173.625 175.510 0.119 0.000 0.970 199 N CA -0.413 52.680 53.050 0.071 0.000 0.938 199 N CB 1.323 39.833 38.487 0.037 0.000 1.144 199 N HN 0.636 nan 8.380 nan 0.000 0.500 200 L N 3.802 125.127 121.223 0.169 0.000 2.401 200 L HA 0.697 5.037 4.340 0.000 0.000 0.263 200 L C 0.452 177.406 176.870 0.140 0.000 1.004 200 L CA -0.366 54.576 54.840 0.169 0.000 0.881 200 L CB 1.014 43.136 42.059 0.106 0.000 1.219 200 L HN 0.582 nan 8.230 nan 0.000 0.441 201 G N 2.005 110.876 108.800 0.118 0.000 2.773 201 G HA2 0.416 4.376 3.960 0.000 0.000 0.186 201 G HA3 0.416 4.376 3.960 0.000 0.000 0.186 201 G C 0.716 175.671 174.900 0.092 0.000 1.411 201 G CA 0.006 45.171 45.100 0.109 0.000 1.054 201 G HN 0.655 nan 8.290 nan 0.000 0.579 202 G N -1.013 107.865 108.800 0.131 0.000 2.394 202 G HA2 0.281 4.241 3.960 0.000 0.000 0.215 202 G HA3 0.281 4.241 3.960 0.000 0.000 0.215 202 G C 1.183 176.119 174.900 0.061 0.000 1.165 202 G CA 1.515 46.694 45.100 0.131 0.000 0.784 202 G HN 1.159 nan 8.290 nan 0.000 0.535 203 G N -1.002 107.842 108.800 0.073 0.000 3.443 203 G HA2 0.404 4.364 3.960 0.000 0.000 0.252 203 G HA3 0.404 4.364 3.960 0.000 0.000 0.252 203 G C 0.277 175.194 174.900 0.027 0.000 1.015 203 G CA 0.880 46.008 45.100 0.048 0.000 0.891 203 G HN 0.733 nan 8.290 nan 0.000 0.510 204 T N -2.188 112.402 114.554 0.060 0.000 2.906 204 T HA 0.709 5.059 4.350 0.000 0.000 0.295 204 T C -1.741 173.055 174.700 0.160 0.000 1.075 204 T CA -0.984 61.164 62.100 0.081 0.000 1.005 204 T CB 2.757 71.685 68.868 0.099 0.000 1.136 204 T HN 0.160 nan 8.240 nan 0.000 0.498 205 F N 1.667 121.589 119.950 -0.047 0.000 2.536 205 F HA 0.729 5.256 4.527 0.000 0.000 0.322 205 F C -1.355 174.389 175.800 -0.094 0.000 1.144 205 F CA -1.432 56.510 58.000 -0.096 0.000 0.924 205 F CB 1.613 40.552 39.000 -0.101 0.000 1.181 205 F HN 0.860 nan 8.300 nan 0.000 0.438 206 D N 3.800 123.981 120.400 -0.364 0.000 2.671 206 D HA 0.710 5.350 4.640 0.000 0.000 0.232 206 D C -1.778 174.184 176.300 -0.563 0.000 1.114 206 D CA -0.341 53.408 54.000 -0.417 0.000 0.858 206 D CB 2.560 43.326 40.800 -0.057 0.000 1.544 206 D HN 0.301 nan 8.370 nan 0.000 0.471 207 V N 2.481 122.116 119.914 -0.464 0.000 2.482 207 V HA 0.546 4.666 4.120 0.000 0.000 0.295 207 V C -0.706 175.325 176.094 -0.105 0.000 1.026 207 V CA -0.573 61.555 62.300 -0.287 0.000 0.856 207 V CB 1.587 33.225 31.823 -0.310 0.000 1.001 207 V HN 0.621 nan 8.190 nan 0.000 0.424 208 S N 5.638 121.323 115.700 -0.025 0.000 2.521 208 S HA 0.711 5.181 4.470 0.000 0.000 0.295 208 S C -0.569 174.062 174.600 0.051 0.000 1.098 208 S CA -0.486 57.725 58.200 0.018 0.000 0.999 208 S CB 1.792 65.005 63.200 0.021 0.000 1.034 208 S HN 0.541 nan 8.310 nan 0.000 0.483 209 I N 3.558 124.164 120.570 0.061 0.000 2.355 209 I HA 0.395 4.565 4.170 0.000 0.000 0.288 209 I C -0.864 175.305 176.117 0.086 0.000 0.999 209 I CA -0.470 60.874 61.300 0.074 0.000 1.163 209 I CB 0.978 39.023 38.000 0.076 0.000 1.316 209 I HN 0.321 nan 8.210 nan 0.000 0.454 210 L N 5.555 126.842 121.223 0.107 0.000 2.334 210 L HA 0.595 4.935 4.340 0.000 0.000 0.273 210 L C -0.211 176.728 176.870 0.116 0.000 1.013 210 L CA -0.548 54.380 54.840 0.145 0.000 0.816 210 L CB 2.053 44.258 42.059 0.244 0.000 1.278 210 L HN 0.458 nan 8.230 nan 0.000 0.431 211 T N 3.208 117.820 114.554 0.096 0.000 2.815 211 T HA 0.583 4.933 4.350 0.000 0.000 0.289 211 T C -0.300 174.383 174.700 -0.028 0.000 1.000 211 T CA -0.242 61.886 62.100 0.046 0.000 0.958 211 T CB 0.775 69.671 68.868 0.047 0.000 0.944 211 T HN 0.248 nan 8.240 nan 0.000 0.442 212 I N 3.171 123.672 120.570 -0.114 0.000 2.339 212 I HA 0.582 4.752 4.170 0.000 0.000 0.290 212 I C -0.083 175.914 176.117 -0.200 0.000 0.994 212 I CA -0.712 60.406 61.300 -0.303 0.000 1.191 212 I CB 1.522 39.224 38.000 -0.496 0.000 1.343 212 I HN 0.417 nan 8.210 nan 0.000 0.458 213 E N 5.366 125.457 120.200 -0.181 0.000 2.278 213 E HA 0.236 4.586 4.350 0.000 0.000 0.272 213 E C -0.584 175.947 176.600 -0.114 0.000 0.890 213 E CA -0.397 55.933 56.400 -0.118 0.000 0.770 213 E CB 1.045 30.704 29.700 -0.067 0.000 1.212 213 E HN 0.497 nan 8.360 nan 0.000 0.415 214 D N 3.873 124.214 120.400 -0.099 0.000 2.751 214 D HA -0.209 4.431 4.640 0.000 0.000 0.233 214 D C 0.835 177.081 176.300 -0.089 0.000 1.149 214 D CA 2.582 56.537 54.000 -0.075 0.000 0.682 214 D CB -1.174 39.598 40.800 -0.047 0.000 1.068 214 D HN 0.998 nan 8.370 nan 0.000 0.429 215 G N -1.121 107.588 108.800 -0.152 0.000 2.284 215 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 215 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 215 G C 0.622 175.391 174.900 -0.217 0.000 0.997 215 G CA 0.361 45.354 45.100 -0.177 0.000 0.621 215 G HN 0.620 nan 8.290 nan 0.000 0.534 216 I N 1.512 121.992 120.570 -0.150 0.000 2.396 216 I HA 0.405 4.575 4.170 0.000 0.000 0.289 216 I C 0.444 176.487 176.117 -0.124 0.000 1.056 216 I CA -0.622 60.649 61.300 -0.047 0.000 1.365 216 I CB 0.318 38.316 38.000 -0.003 0.000 1.407 216 I HN -0.042 nan 8.210 nan 0.000 0.509 217 F N 4.840 124.796 119.950 0.009 0.000 2.371 217 F HA 0.392 4.919 4.527 0.000 0.000 0.329 217 F C 0.626 176.435 175.800 0.015 0.000 1.107 217 F CA -0.329 57.679 58.000 0.014 0.000 1.137 217 F CB 0.758 39.765 39.000 0.012 0.000 1.214 217 F HN 0.431 nan 8.300 nan 0.000 0.536 218 E N 1.639 121.960 120.200 0.201 0.000 2.317 218 E HA 0.328 4.678 4.350 0.000 0.000 0.270 218 E C -1.891 174.782 176.600 0.121 0.000 0.899 218 E CA -0.461 56.014 56.400 0.124 0.000 0.814 218 E CB 1.768 31.512 29.700 0.073 0.000 1.296 218 E HN 0.399 nan 8.360 nan 0.000 0.404 219 V N 6.338 126.314 119.914 0.104 0.000 2.415 219 V HA 0.086 4.206 4.120 0.000 0.000 0.267 219 V C 1.314 177.450 176.094 0.071 0.000 1.042 219 V CA 0.088 62.440 62.300 0.087 0.000 1.000 219 V CB 0.773 32.636 31.823 0.068 0.000 1.015 219 V HN 0.655 nan 8.190 nan 0.000 0.478 220 K N 2.385 122.826 120.400 0.069 0.000 2.116 220 K HA 0.088 4.408 4.320 0.000 0.000 0.203 220 K C 0.864 177.495 176.600 0.052 0.000 1.052 220 K CA 0.828 57.150 56.287 0.058 0.000 0.952 220 K CB 0.306 32.841 32.500 0.058 0.000 0.729 220 K HN 0.616 nan 8.250 nan 0.000 0.446 221 S N -0.157 115.574 115.700 0.052 0.000 2.615 221 S HA 0.355 4.825 4.470 0.000 0.000 0.269 221 S C -1.676 172.947 174.600 0.038 0.000 1.161 221 S CA -0.718 57.508 58.200 0.043 0.000 0.817 221 S CB 1.994 65.219 63.200 0.042 0.000 1.131 221 S HN 0.226 nan 8.310 nan 0.000 0.467 222 T N -0.085 114.483 114.554 0.023 0.000 2.982 222 T HA 0.887 5.237 4.350 0.000 0.000 0.321 222 T C -0.612 174.066 174.700 -0.036 0.000 1.229 222 T CA -0.289 61.814 62.100 0.004 0.000 1.044 222 T CB 0.945 69.841 68.868 0.047 0.000 1.184 222 T HN 1.506 nan 8.240 nan 0.000 0.477 223 A N 0.526 123.287 122.820 -0.099 0.000 2.581 223 A HA 1.091 5.411 4.320 0.000 0.000 0.290 223 A C 0.097 177.514 177.584 -0.280 0.000 1.119 223 A CA -0.184 51.769 52.037 -0.140 0.000 0.670 223 A CB 1.177 20.118 19.000 -0.098 0.000 1.280 223 A HN 2.377 nan 8.150 nan 0.000 0.425 224 G N -0.676 107.953 108.800 -0.284 0.000 2.332 224 G HA2 0.489 4.449 3.960 0.000 0.000 0.265 224 G HA3 0.489 4.449 3.960 0.000 0.000 0.265 224 G C -2.299 172.518 174.900 -0.139 0.000 1.329 224 G CA 0.306 45.141 45.100 -0.441 0.000 0.949 224 G HN 1.333 nan 8.290 nan 0.000 0.476 225 D N -0.764 119.615 120.400 -0.034 0.000 2.891 225 D HA 0.504 5.144 4.640 0.000 0.000 0.224 225 D C 1.224 177.549 176.300 0.042 0.000 1.321 225 D CA 0.421 54.458 54.000 0.061 0.000 0.929 225 D CB 1.426 42.335 40.800 0.182 0.000 1.551 225 D HN 0.670 nan 8.370 nan 0.000 0.574 226 T N -0.102 114.433 114.554 -0.031 0.000 3.160 226 T HA 0.023 4.374 4.350 0.000 0.000 0.257 226 T C 0.750 175.263 174.700 -0.313 0.000 1.147 226 T CA 0.656 62.678 62.100 -0.129 0.000 1.064 226 T CB -0.136 68.630 68.868 -0.171 0.000 0.949 226 T HN 0.427 nan 8.240 nan 0.000 0.526 227 H N 0.250 119.344 119.070 0.040 0.000 2.562 227 H HA 0.431 4.987 4.556 0.000 0.000 0.249 227 H C -0.687 174.644 175.328 0.004 0.000 1.195 227 H CA -0.451 55.609 56.048 0.019 0.000 0.938 227 H CB 0.528 30.282 29.762 -0.012 0.000 1.891 227 H HN 0.240 nan 8.280 nan 0.000 0.595 228 L N 0.874 122.138 121.223 0.069 0.000 2.439 228 L HA 0.663 5.004 4.340 0.000 0.000 0.270 228 L C -0.679 176.153 176.870 -0.064 0.000 0.972 228 L CA -0.174 54.670 54.840 0.008 0.000 0.836 228 L CB 1.605 43.701 42.059 0.062 0.000 1.255 228 L HN 0.434 nan 8.230 nan 0.000 0.404 229 G N 1.946 110.608 108.800 -0.229 0.000 2.619 229 G HA2 0.387 4.347 3.960 0.000 0.000 0.305 229 G HA3 0.387 4.347 3.960 0.000 0.000 0.305 229 G C 0.413 174.936 174.900 -0.627 0.000 1.330 229 G CA 0.018 44.953 45.100 -0.275 0.000 0.789 229 G HN 0.657 nan 8.290 nan 0.000 0.487 230 G N -0.627 107.952 108.800 -0.368 0.000 2.479 230 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 230 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 230 G C 1.156 175.950 174.900 -0.176 0.000 1.115 230 G CA 1.481 46.411 45.100 -0.283 0.000 0.757 230 G HN 0.624 nan 8.290 nan 0.000 0.560 231 E N 0.483 120.604 120.200 -0.132 0.000 2.150 231 E HA -0.087 4.263 4.350 0.000 0.000 0.193 231 E C 1.911 178.480 176.600 -0.051 0.000 0.985 231 E CA 1.079 57.461 56.400 -0.030 0.000 0.814 231 E CB -0.060 29.645 29.700 0.009 0.000 0.752 231 E HN 0.447 nan 8.360 nan 0.000 0.466 232 D N 0.136 120.422 120.400 -0.190 0.000 2.178 232 D HA -0.127 4.513 4.640 0.000 0.000 0.202 232 D C 1.435 177.770 176.300 0.058 0.000 0.974 232 D CA 0.809 54.745 54.000 -0.105 0.000 0.841 232 D CB -0.080 40.623 40.800 -0.161 0.000 0.953 232 D HN 0.111 nan 8.370 nan 0.000 0.478 233 F N 1.300 121.308 119.950 0.096 0.000 2.186 233 F HA -0.050 4.477 4.527 0.001 0.000 0.299 233 F C 1.977 177.887 175.800 0.184 0.000 1.090 233 F CA 0.553 58.621 58.000 0.114 0.000 1.307 233 F CB -0.920 38.240 39.000 0.266 0.000 1.019 233 F HN -0.094 nan 8.300 nan 0.000 0.489 234 D N 0.068 120.668 120.400 0.333 0.000 2.117 234 D HA -0.165 4.475 4.640 0.000 0.000 0.197 234 D C 2.018 178.448 176.300 0.215 0.000 0.987 234 D CA 0.989 55.150 54.000 0.267 0.000 0.829 234 D CB -0.550 40.358 40.800 0.181 0.000 0.961 234 D HN 0.148 nan 8.370 nan 0.000 0.460 235 N N 0.742 119.535 118.700 0.154 0.000 2.069 235 N HA -0.127 4.613 4.740 0.000 0.000 0.191 235 N C 1.769 177.353 175.510 0.123 0.000 1.031 235 N CA 0.752 53.873 53.050 0.117 0.000 0.852 235 N CB -0.082 38.447 38.487 0.070 0.000 1.018 235 N HN 0.133 nan 8.380 nan 0.000 0.423 236 R N 0.614 121.183 120.500 0.115 0.000 2.105 236 R HA -0.036 4.304 4.340 0.000 0.000 0.239 236 R C 2.217 178.584 176.300 0.111 0.000 1.135 236 R CA 0.872 57.014 56.100 0.069 0.000 0.967 236 R CB -0.592 29.704 30.300 -0.007 0.000 0.861 236 R HN 0.432 nan 8.270 nan 0.000 0.442 237 M N -0.167 119.552 119.600 0.199 0.000 2.099 237 M HA -0.125 4.355 4.480 0.000 0.000 0.262 237 M C 2.377 178.880 176.300 0.338 0.000 1.067 237 M CA 1.302 56.771 55.300 0.282 0.000 1.124 237 M CB -0.370 32.481 32.600 0.419 0.000 1.353 237 M HN -0.139 nan 8.290 nan 0.000 0.410 238 V N 1.431 121.526 119.914 0.301 0.000 2.231 238 V HA -0.342 3.778 4.120 0.000 0.000 0.248 238 V C 1.773 177.991 176.094 0.207 0.000 1.054 238 V CA 2.333 64.797 62.300 0.274 0.000 1.015 238 V CB -1.139 30.791 31.823 0.178 0.000 0.638 238 V HN 0.550 nan 8.190 nan 0.000 0.444 239 N N -0.762 118.023 118.700 0.142 0.000 2.272 239 N HA -0.245 4.495 4.740 0.000 0.000 0.185 239 N C 1.857 177.421 175.510 0.089 0.000 1.014 239 N CA 1.358 54.465 53.050 0.094 0.000 0.870 239 N CB -0.241 38.285 38.487 0.065 0.000 0.975 239 N HN 0.707 nan 8.380 nan 0.000 0.433 240 H N 0.319 119.382 119.070 -0.012 0.000 2.363 240 H HA -0.010 4.546 4.556 0.000 0.000 0.301 240 H C 1.500 176.764 175.328 -0.106 0.000 1.074 240 H CA 1.390 57.364 56.048 -0.123 0.000 1.354 240 H CB -0.201 29.399 29.762 -0.271 0.000 1.397 240 H HN 0.072 nan 8.280 nan 0.000 0.516 241 F N 0.040 119.957 119.950 -0.055 0.000 2.367 241 F HA 0.049 4.576 4.527 0.000 0.000 0.298 241 F C 2.305 178.158 175.800 0.088 0.000 1.094 241 F CA 0.596 58.618 58.000 0.037 0.000 1.409 241 F CB -0.282 38.891 39.000 0.288 0.000 1.064 241 F HN 0.211 nan 8.300 nan 0.000 0.528 242 I N -0.511 120.165 120.570 0.176 0.000 2.315 242 I HA -0.289 3.881 4.170 0.000 0.000 0.248 242 I C 2.574 178.727 176.117 0.060 0.000 1.117 242 I CA 1.142 62.480 61.300 0.064 0.000 1.404 242 I CB -0.595 37.417 38.000 0.020 0.000 1.071 242 I HN 0.084 nan 8.210 nan 0.000 0.419 243 A N 0.240 123.077 122.820 0.029 0.000 1.898 243 A HA -0.259 4.061 4.320 0.000 0.000 0.216 243 A C 2.301 179.897 177.584 0.019 0.000 1.181 243 A CA 1.840 53.883 52.037 0.010 0.000 0.620 243 A CB -0.594 18.401 19.000 -0.009 0.000 0.819 243 A HN 0.481 nan 8.150 nan 0.000 0.442 244 E N -1.405 118.805 120.200 0.017 0.000 2.077 244 E HA -0.196 4.154 4.350 0.000 0.000 0.193 244 E C 1.769 178.458 176.600 0.149 0.000 0.989 244 E CA 1.194 57.645 56.400 0.086 0.000 0.800 244 E CB -0.253 29.530 29.700 0.138 0.000 0.746 244 E HN 0.585 nan 8.360 nan 0.000 0.452 245 F N 1.787 121.739 119.950 0.004 0.000 2.102 245 F HA -0.165 4.362 4.527 0.000 0.000 0.298 245 F C 2.362 178.103 175.800 -0.099 0.000 1.105 245 F CA 1.800 59.685 58.000 -0.191 0.000 1.239 245 F CB -0.083 38.594 39.000 -0.539 0.000 0.991 245 F HN -0.121 nan 8.300 nan 0.000 0.474 246 K N 0.322 120.788 120.400 0.110 0.000 2.063 246 K HA -0.265 4.055 4.320 0.000 0.000 0.208 246 K C 2.455 179.031 176.600 -0.040 0.000 1.048 246 K CA 1.711 58.021 56.287 0.039 0.000 0.928 246 K CB -0.288 32.232 32.500 0.034 0.000 0.713 246 K HN 0.273 nan 8.250 nan 0.000 0.442 247 R N 0.798 121.269 120.500 -0.048 0.000 2.075 247 R HA -0.114 4.226 4.340 0.000 0.000 0.232 247 R C 2.073 178.293 176.300 -0.133 0.000 1.126 247 R CA 1.668 57.730 56.100 -0.065 0.000 0.963 247 R CB -0.022 30.256 30.300 -0.037 0.000 0.858 247 R HN 0.020 nan 8.270 nan 0.000 0.435 248 K N -1.253 119.004 120.400 -0.240 0.000 2.243 248 K HA -0.062 4.258 4.320 0.000 0.000 0.201 248 K C 0.498 176.707 176.600 -0.652 0.000 1.051 248 K CA 1.184 57.205 56.287 -0.443 0.000 0.970 248 K CB 0.258 32.428 32.500 -0.550 0.000 0.755 248 K HN 0.428 nan 8.250 nan 0.000 0.465 249 H N -1.619 117.273 119.070 -0.296 0.000 3.078 249 H HA 0.205 4.761 4.556 0.000 0.000 0.263 249 H C -0.341 174.893 175.328 -0.156 0.000 1.177 249 H CA -0.321 55.543 56.048 -0.306 0.000 1.128 249 H CB 0.969 30.344 29.762 -0.645 0.000 1.623 249 H HN -0.090 nan 8.280 nan 0.000 0.592 250 K N 0.433 120.815 120.400 -0.031 0.000 3.274 250 K HA -0.179 4.141 4.320 0.000 0.000 0.305 250 K C -0.666 175.959 176.600 0.042 0.000 1.225 250 K CA 0.757 57.048 56.287 0.007 0.000 0.904 250 K CB -0.760 31.748 32.500 0.014 0.000 1.227 250 K HN 0.139 nan 8.250 nan 0.000 0.453 251 K N 1.155 121.598 120.400 0.073 0.000 2.265 251 K HA 0.230 4.550 4.320 0.000 0.000 0.267 251 K C -0.794 175.808 176.600 0.003 0.000 0.994 251 K CA -0.699 55.640 56.287 0.086 0.000 0.860 251 K CB 1.596 34.226 32.500 0.217 0.000 1.099 251 K HN 0.089 nan 8.250 nan 0.000 0.448 252 D N 2.830 123.175 120.400 -0.091 0.000 2.316 252 D HA 0.124 4.764 4.640 0.000 0.000 0.245 252 D C 1.059 177.140 176.300 -0.364 0.000 1.171 252 D CA -0.430 53.486 54.000 -0.140 0.000 0.856 252 D CB 0.509 41.270 40.800 -0.065 0.000 1.090 252 D HN 0.577 nan 8.370 nan 0.000 0.476 253 I N 0.621 120.909 120.570 -0.469 0.000 3.883 253 I HA 0.123 4.293 4.170 0.000 0.000 0.326 253 I C 1.142 177.118 176.117 -0.235 0.000 1.283 253 I CA -0.350 60.587 61.300 -0.606 0.000 1.161 253 I CB 0.251 37.784 38.000 -0.778 0.000 1.012 253 I HN 0.119 nan 8.210 nan 0.000 0.421 254 S N 2.517 118.130 115.700 -0.145 0.000 2.374 254 S HA -0.255 4.215 4.470 0.000 0.000 0.227 254 S C 1.799 176.388 174.600 -0.018 0.000 1.037 254 S CA 2.408 60.573 58.200 -0.059 0.000 1.024 254 S CB -0.359 62.821 63.200 -0.034 0.000 0.861 254 S HN 0.826 nan 8.310 nan 0.000 0.456 255 E N 2.274 122.472 120.200 -0.004 0.000 2.110 255 E HA -0.117 4.233 4.350 0.000 0.000 0.193 255 E C 0.809 177.444 176.600 0.059 0.000 0.988 255 E CA 0.955 57.377 56.400 0.036 0.000 0.804 255 E CB -0.452 29.280 29.700 0.053 0.000 0.745 255 E HN 0.319 nan 8.360 nan 0.000 0.458 256 N N 1.144 119.894 118.700 0.084 0.000 2.402 256 N HA 0.010 4.750 4.740 0.000 0.000 0.259 256 N C -0.319 175.227 175.510 0.060 0.000 1.167 256 N CA -0.024 53.088 53.050 0.102 0.000 0.949 256 N CB 0.665 39.274 38.487 0.204 0.000 1.212 256 N HN 0.037 nan 8.380 nan 0.000 0.493 257 K N 2.282 122.715 120.400 0.056 0.000 2.209 257 K HA -0.102 4.218 4.320 0.000 0.000 0.204 257 K C 1.765 178.396 176.600 0.052 0.000 1.048 257 K CA 0.892 57.212 56.287 0.055 0.000 0.940 257 K CB 0.106 32.645 32.500 0.065 0.000 0.729 257 K HN 0.468 nan 8.250 nan 0.000 0.451 258 R N 0.422 120.951 120.500 0.049 0.000 2.075 258 R HA 0.019 4.359 4.340 0.000 0.000 0.226 258 R C 2.121 178.440 176.300 0.032 0.000 1.114 258 R CA 1.183 57.308 56.100 0.042 0.000 0.972 258 R CB -0.193 30.129 30.300 0.037 0.000 0.869 258 R HN 0.198 nan 8.270 nan 0.000 0.437 259 A N 0.672 123.511 122.820 0.031 0.000 1.877 259 A HA -0.111 4.209 4.320 0.000 0.000 0.216 259 A C 2.262 179.835 177.584 -0.018 0.000 1.186 259 A CA 1.683 53.721 52.037 0.001 0.000 0.620 259 A CB -0.674 18.328 19.000 0.002 0.000 0.822 259 A HN 0.218 nan 8.150 nan 0.000 0.443 260 V N -0.319 119.590 119.914 -0.009 0.000 2.295 260 V HA -0.264 3.856 4.120 0.000 0.000 0.246 260 V C 2.643 178.756 176.094 0.032 0.000 1.049 260 V CA 2.373 64.676 62.300 0.006 0.000 1.024 260 V CB -0.768 31.064 31.823 0.015 0.000 0.648 260 V HN 0.562 nan 8.190 nan 0.000 0.447 261 R N -0.592 119.930 120.500 0.037 0.000 2.120 261 R HA -0.082 4.258 4.340 0.000 0.000 0.234 261 R C 2.575 178.893 176.300 0.030 0.000 1.123 261 R CA 1.207 57.331 56.100 0.040 0.000 0.975 261 R CB -0.147 30.181 30.300 0.047 0.000 0.866 261 R HN 0.438 nan 8.270 nan 0.000 0.446 262 R N -0.097 120.419 120.500 0.026 0.000 2.090 262 R HA -0.109 4.231 4.340 0.000 0.000 0.228 262 R C 2.163 178.480 176.300 0.028 0.000 1.110 262 R CA 0.854 56.968 56.100 0.023 0.000 0.973 262 R CB -0.347 29.967 30.300 0.024 0.000 0.869 262 R HN 0.164 nan 8.270 nan 0.000 0.440 263 L N 1.337 122.582 121.223 0.037 0.000 2.056 263 L HA -0.112 4.228 4.340 0.000 0.000 0.207 263 L C 2.479 179.393 176.870 0.074 0.000 1.078 263 L CA 1.643 56.519 54.840 0.059 0.000 0.749 263 L CB -0.476 41.629 42.059 0.076 0.000 0.901 263 L HN -0.019 nan 8.230 nan 0.000 0.433 264 R N -1.224 119.322 120.500 0.076 0.000 2.091 264 R HA -0.167 4.173 4.340 0.000 0.000 0.238 264 R C 1.970 178.308 176.300 0.065 0.000 1.136 264 R CA 2.045 58.198 56.100 0.087 0.000 0.959 264 R CB -0.445 29.898 30.300 0.071 0.000 0.856 264 R HN 0.404 nan 8.270 nan 0.000 0.437 265 T N 0.470 115.044 114.554 0.035 0.000 2.788 265 T HA -0.100 4.250 4.350 0.000 0.000 0.268 265 T C 1.750 176.458 174.700 0.013 0.000 1.044 265 T CA 1.310 63.419 62.100 0.015 0.000 1.139 265 T CB -0.210 68.656 68.868 -0.004 0.000 0.867 265 T HN 0.475 nan 8.240 nan 0.000 0.454 266 A N 0.375 123.200 122.820 0.009 0.000 1.930 266 A HA -0.074 4.246 4.320 0.000 0.000 0.217 266 A C 2.678 180.260 177.584 -0.003 0.000 1.175 266 A CA 1.210 53.235 52.037 -0.020 0.000 0.627 266 A CB -1.189 17.780 19.000 -0.051 0.000 0.815 266 A HN 0.615 nan 8.150 nan 0.000 0.443 267 C N -0.899 118.433 119.300 0.055 0.000 2.453 267 C HA -0.073 4.387 4.460 0.000 0.000 0.277 267 C C 2.661 177.712 174.990 0.102 0.000 1.262 267 C CA 1.134 60.229 59.018 0.128 0.000 1.718 267 C CB -0.958 26.922 27.740 0.234 0.000 2.031 267 C HN 0.689 nan 8.230 nan 0.000 0.480 268 E N 0.782 121.037 120.200 0.091 0.000 2.118 268 E HA -0.227 4.123 4.350 0.000 0.000 0.195 268 E C 2.393 179.014 176.600 0.034 0.000 0.992 268 E CA 1.097 57.547 56.400 0.084 0.000 0.804 268 E CB -0.290 29.458 29.700 0.081 0.000 0.741 268 E HN 0.574 nan 8.360 nan 0.000 0.458 269 R N -0.239 120.267 120.500 0.010 0.000 2.073 269 R HA -0.034 4.306 4.340 0.000 0.000 0.229 269 R C 2.275 178.549 176.300 -0.044 0.000 1.120 269 R CA 1.053 57.142 56.100 -0.019 0.000 0.967 269 R CB -0.170 30.114 30.300 -0.026 0.000 0.862 269 R HN 0.113 nan 8.270 nan 0.000 0.436 270 A N 1.479 124.272 122.820 -0.044 0.000 1.972 270 A HA -0.194 4.126 4.320 0.000 0.000 0.219 270 A C 2.046 179.547 177.584 -0.138 0.000 1.169 270 A CA 1.522 53.518 52.037 -0.069 0.000 0.635 270 A CB -0.442 18.538 19.000 -0.033 0.000 0.810 270 A HN 0.366 nan 8.150 nan 0.000 0.446 271 K N -0.177 120.133 120.400 -0.151 0.000 2.063 271 K HA -0.182 4.138 4.320 0.000 0.000 0.208 271 K C 2.215 178.671 176.600 -0.240 0.000 1.048 271 K CA 1.485 57.578 56.287 -0.324 0.000 0.928 271 K CB -0.213 32.219 32.500 -0.113 0.000 0.713 271 K HN 0.475 nan 8.250 nan 0.000 0.442 272 R N -0.163 120.270 120.500 -0.111 0.000 2.081 272 R HA -0.072 4.269 4.340 0.000 0.000 0.235 272 R C 2.384 178.629 176.300 -0.090 0.000 1.131 272 R CA 1.861 57.914 56.100 -0.079 0.000 0.960 272 R CB -0.549 29.718 30.300 -0.054 0.000 0.856 272 R HN 0.258 nan 8.270 nan 0.000 0.436 273 T N 1.737 116.234 114.554 -0.095 0.000 2.720 273 T HA -0.107 4.244 4.350 0.000 0.000 0.268 273 T C 1.659 176.302 174.700 -0.094 0.000 1.037 273 T CA 0.923 62.974 62.100 -0.082 0.000 1.144 273 T CB -0.161 68.662 68.868 -0.075 0.000 0.864 273 T HN -0.004 nan 8.240 nan 0.000 0.444 274 L N 1.368 122.500 121.223 -0.151 0.000 2.261 274 L HA 0.007 4.347 4.340 0.000 0.000 0.216 274 L C 2.454 179.261 176.870 -0.106 0.000 1.114 274 L CA 1.285 56.027 54.840 -0.165 0.000 0.777 274 L CB -0.985 40.856 42.059 -0.362 0.000 0.910 274 L HN 0.168 nan 8.230 nan 0.000 0.440 275 S N -1.983 113.660 115.700 -0.095 0.000 2.522 275 S HA -0.013 4.457 4.470 0.000 0.000 0.227 275 S C 1.894 176.473 174.600 -0.034 0.000 0.986 275 S CA 0.958 59.130 58.200 -0.047 0.000 0.929 275 S CB 0.138 63.316 63.200 -0.036 0.000 0.769 275 S HN 0.454 nan 8.310 nan 0.000 0.529 276 S N -0.005 115.671 115.700 -0.039 0.000 2.613 276 S HA 0.286 4.756 4.470 0.000 0.000 0.235 276 S C 0.717 175.303 174.600 -0.025 0.000 1.073 276 S CA -0.349 57.834 58.200 -0.028 0.000 0.899 276 S CB 0.542 63.725 63.200 -0.029 0.000 0.818 276 S HN 0.264 nan 8.310 nan 0.000 0.484 277 S N 1.388 117.069 115.700 -0.031 0.000 2.747 277 S HA 0.373 4.843 4.470 0.000 0.000 0.300 277 S C 1.089 175.678 174.600 -0.018 0.000 1.121 277 S CA -0.430 57.755 58.200 -0.024 0.000 0.995 277 S CB 1.437 64.619 63.200 -0.029 0.000 1.113 277 S HN 0.492 nan 8.310 nan 0.000 0.547 278 T N -1.681 112.868 114.554 -0.008 0.000 3.060 278 T HA 0.234 4.584 4.350 0.000 0.000 0.249 278 T C 0.115 174.820 174.700 0.009 0.000 1.079 278 T CA -0.111 61.992 62.100 0.005 0.000 1.013 278 T CB -0.419 68.454 68.868 0.009 0.000 0.975 278 T HN 0.720 nan 8.240 nan 0.000 0.518 279 Q N -0.372 119.426 119.800 -0.003 0.000 2.594 279 Q HA 0.708 5.048 4.340 0.000 0.000 0.278 279 Q C -2.045 173.947 176.000 -0.013 0.000 0.961 279 Q CA -1.399 54.406 55.803 0.004 0.000 0.844 279 Q CB 1.300 30.049 28.738 0.018 0.000 1.475 279 Q HN 0.194 nan 8.270 nan 0.000 0.389 280 A N 1.073 123.886 122.820 -0.011 0.000 2.498 280 A HA 0.876 5.196 4.320 0.000 0.000 0.298 280 A C -0.795 176.770 177.584 -0.032 0.000 1.075 280 A CA -0.278 51.739 52.037 -0.033 0.000 0.714 280 A CB 2.029 20.997 19.000 -0.054 0.000 1.299 280 A HN 1.034 nan 8.150 nan 0.000 0.407 281 S N 1.043 116.702 115.700 -0.068 0.000 2.565 281 S HA 0.762 5.232 4.470 0.000 0.000 0.290 281 S C -0.427 174.069 174.600 -0.172 0.000 1.150 281 S CA -0.593 57.541 58.200 -0.109 0.000 1.058 281 S CB 0.934 64.062 63.200 -0.120 0.000 1.032 281 S HN 0.511 nan 8.310 nan 0.000 0.510 282 I N 2.211 122.628 120.570 -0.256 0.000 2.355 282 I HA 0.434 4.604 4.170 0.000 0.000 0.288 282 I C 0.107 175.999 176.117 -0.375 0.000 0.999 282 I CA -0.114 60.983 61.300 -0.339 0.000 1.163 282 I CB 1.137 38.791 38.000 -0.578 0.000 1.316 282 I HN 0.893 nan 8.210 nan 0.000 0.454 283 E N 8.375 128.365 120.200 -0.350 0.000 2.235 283 E HA 0.476 4.826 4.350 0.000 0.000 0.252 283 E C -1.515 174.963 176.600 -0.203 0.000 0.886 283 E CA -0.404 55.678 56.400 -0.530 0.000 0.767 283 E CB 1.366 30.647 29.700 -0.698 0.000 1.205 283 E HN 0.536 nan 8.360 nan 0.000 0.421 284 I N 3.757 124.358 120.570 0.052 0.000 2.448 284 I HA 0.214 4.384 4.170 0.000 0.000 0.281 284 I C -0.481 175.815 176.117 0.298 0.000 1.027 284 I CA -0.927 60.468 61.300 0.159 0.000 1.111 284 I CB 1.478 39.576 38.000 0.162 0.000 1.236 284 I HN 0.268 nan 8.210 nan 0.000 0.452 285 D N 4.933 125.480 120.400 0.246 0.000 2.425 285 D HA 0.079 4.719 4.640 0.000 0.000 0.247 285 D C 0.495 176.879 176.300 0.139 0.000 1.147 285 D CA 0.547 54.676 54.000 0.215 0.000 0.879 285 D CB 0.959 41.852 40.800 0.155 0.000 1.179 285 D HN 0.591 nan 8.370 nan 0.000 0.456 286 S N 1.008 116.779 115.700 0.117 0.000 3.524 286 S HA -0.187 4.283 4.470 0.000 0.000 0.377 286 S C 1.201 175.850 174.600 0.082 0.000 0.949 286 S CA -0.159 58.087 58.200 0.078 0.000 1.264 286 S CB -0.872 62.351 63.200 0.039 0.000 0.918 286 S HN 0.546 nan 8.310 nan 0.000 0.517 287 L N -0.214 121.084 121.223 0.125 0.000 2.027 287 L HA 0.098 4.438 4.340 0.000 0.000 0.206 287 L C 0.668 177.557 176.870 0.033 0.000 1.074 287 L CA 2.109 56.985 54.840 0.060 0.000 0.745 287 L CB -0.058 42.029 42.059 0.046 0.000 0.898 287 L HN 0.721 nan 8.230 nan 0.000 0.433 288 Y N 0.624 120.860 120.300 -0.107 0.000 2.386 288 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 288 Y C 0.470 176.376 175.900 0.011 0.000 1.002 288 Y CA -1.044 56.997 58.100 -0.098 0.000 1.068 288 Y CB 0.913 39.243 38.460 -0.217 0.000 1.203 288 Y HN 0.396 nan 8.280 nan 0.000 0.443 289 E N 2.214 122.219 120.200 -0.325 0.000 3.259 289 E HA -0.302 4.048 4.350 0.000 0.000 0.332 289 E C 0.682 177.239 176.600 -0.073 0.000 1.477 289 E CA 1.339 57.607 56.400 -0.220 0.000 1.742 289 E CB -1.265 28.326 29.700 -0.182 0.000 1.842 289 E HN 0.899 nan 8.360 nan 0.000 0.499 290 G N 0.564 109.341 108.800 -0.038 0.000 3.189 290 G HA2 0.327 4.287 3.960 0.000 0.000 0.225 290 G HA3 0.327 4.287 3.960 0.000 0.000 0.225 290 G C 0.360 175.260 174.900 0.000 0.000 1.159 290 G CA -0.152 44.937 45.100 -0.017 0.000 0.763 290 G HN 0.228 nan 8.290 nan 0.000 0.549 291 I N 2.190 122.776 120.570 0.026 0.000 2.436 291 I HA 0.118 4.288 4.170 0.000 0.000 0.289 291 I C -0.486 175.702 176.117 0.117 0.000 1.083 291 I CA -0.550 60.759 61.300 0.015 0.000 1.372 291 I CB 0.701 38.686 38.000 -0.025 0.000 1.408 291 I HN -0.081 nan 8.210 nan 0.000 0.516 292 D N 5.848 126.290 120.400 0.069 0.000 2.313 292 D HA 0.221 4.861 4.640 0.000 0.000 0.247 292 D C -0.673 175.853 176.300 0.376 0.000 1.094 292 D CA 0.103 54.193 54.000 0.150 0.000 0.925 292 D CB 1.448 42.173 40.800 -0.125 0.000 1.188 292 D HN 0.202 nan 8.370 nan 0.000 0.430 293 F N 2.635 122.790 119.950 0.341 0.000 2.434 293 F HA 0.241 4.768 4.527 -0.000 0.000 0.367 293 F C -1.526 174.565 175.800 0.484 0.000 1.093 293 F CA -1.003 57.238 58.000 0.402 0.000 1.085 293 F CB 0.119 39.340 39.000 0.368 0.000 1.322 293 F HN 0.083 nan 8.300 nan 0.000 0.452 294 Y N 3.542 123.828 120.300 -0.024 0.000 2.334 294 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 294 Y C 0.593 176.335 175.900 -0.264 0.000 0.960 294 Y CA -0.902 57.108 58.100 -0.149 0.000 1.164 294 Y CB 1.604 40.049 38.460 -0.026 0.000 1.155 294 Y HN 0.582 nan 8.280 nan 0.000 0.478 295 T N 1.039 115.439 114.554 -0.257 0.000 2.649 295 T HA 0.756 5.106 4.350 0.000 0.000 0.305 295 T C -1.422 173.192 174.700 -0.143 0.000 1.409 295 T CA -0.266 61.715 62.100 -0.198 0.000 1.021 295 T CB 0.893 69.576 68.868 -0.308 0.000 1.726 295 T HN 0.618 nan 8.240 nan 0.000 0.475 296 S N -0.015 115.695 115.700 0.016 0.000 2.587 296 S HA 0.761 5.231 4.470 0.000 0.000 0.269 296 S C -1.823 172.919 174.600 0.238 0.000 1.154 296 S CA -0.863 57.381 58.200 0.074 0.000 0.824 296 S CB 0.778 63.993 63.200 0.025 0.000 1.118 296 S HN 0.829 nan 8.310 nan 0.000 0.462 297 I N 0.500 121.204 120.570 0.223 0.000 3.002 297 I HA 0.809 4.979 4.170 0.000 0.000 0.310 297 I C 0.275 176.460 176.117 0.114 0.000 1.087 297 I CA -0.784 60.648 61.300 0.220 0.000 1.017 297 I CB 1.870 40.037 38.000 0.279 0.000 1.226 297 I HN 0.922 nan 8.210 nan 0.000 0.443 298 T N -1.434 113.176 114.554 0.093 0.000 2.950 298 T HA 0.484 4.834 4.350 0.000 0.000 0.288 298 T C 0.749 175.508 174.700 0.098 0.000 1.035 298 T CA -0.734 61.407 62.100 0.068 0.000 1.028 298 T CB 1.884 70.783 68.868 0.051 0.000 1.109 298 T HN 0.777 nan 8.240 nan 0.000 0.514 299 R N 0.289 120.840 120.500 0.085 0.000 2.096 299 R HA -0.030 4.310 4.340 0.000 0.000 0.235 299 R C 2.377 178.776 176.300 0.165 0.000 1.127 299 R CA 1.445 57.629 56.100 0.140 0.000 0.968 299 R CB -0.930 29.423 30.300 0.088 0.000 0.861 299 R HN 0.814 nan 8.270 nan 0.000 0.440 300 A N 1.270 124.143 122.820 0.088 0.000 1.865 300 A HA -0.157 4.163 4.320 0.000 0.000 0.217 300 A C 2.198 179.797 177.584 0.025 0.000 1.191 300 A CA 1.194 53.261 52.037 0.050 0.000 0.623 300 A CB -0.552 18.463 19.000 0.026 0.000 0.826 300 A HN 0.235 nan 8.150 nan 0.000 0.444 301 R N -1.773 118.738 120.500 0.019 0.000 2.081 301 R HA -0.134 4.206 4.340 0.000 0.000 0.235 301 R C 1.982 178.247 176.300 -0.059 0.000 1.131 301 R CA 1.616 57.685 56.100 -0.052 0.000 0.960 301 R CB -0.787 29.469 30.300 -0.073 0.000 0.856 301 R HN 0.617 nan 8.270 nan 0.000 0.436 302 F N 2.171 122.064 119.950 -0.095 0.000 2.069 302 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 302 F C 1.999 177.747 175.800 -0.088 0.000 1.113 302 F CA 1.752 59.707 58.000 -0.075 0.000 1.214 302 F CB -0.290 38.715 39.000 0.008 0.000 0.978 302 F HN 0.029 nan 8.300 nan 0.000 0.474 303 E N -0.135 120.004 120.200 -0.101 0.000 2.085 303 E HA -0.298 4.052 4.350 0.000 0.000 0.194 303 E C 2.186 178.603 176.600 -0.304 0.000 0.994 303 E CA 1.545 57.858 56.400 -0.145 0.000 0.801 303 E CB -0.364 29.377 29.700 0.068 0.000 0.743 303 E HN 0.618 nan 8.360 nan 0.000 0.453 304 E N 0.839 120.912 120.200 -0.213 0.000 2.077 304 E HA -0.202 4.148 4.350 0.000 0.000 0.193 304 E C 2.054 178.476 176.600 -0.297 0.000 0.989 304 E CA 0.821 57.094 56.400 -0.212 0.000 0.800 304 E CB -0.026 29.585 29.700 -0.147 0.000 0.746 304 E HN 0.221 nan 8.360 nan 0.000 0.452 305 L N 0.210 121.218 121.223 -0.359 0.000 2.191 305 L HA -0.147 4.193 4.340 0.000 0.000 0.212 305 L C 1.156 177.757 176.870 -0.449 0.000 1.103 305 L CA 1.192 55.817 54.840 -0.359 0.000 0.769 305 L CB -0.217 41.640 42.059 -0.336 0.000 0.908 305 L HN 0.149 nan 8.230 nan 0.000 0.438 306 N N -1.063 117.189 118.700 -0.747 0.000 2.204 306 N HA 0.205 4.945 4.740 0.000 0.000 0.219 306 N C 1.493 176.351 175.510 -1.087 0.000 1.151 306 N CA 0.424 52.852 53.050 -1.035 0.000 0.867 306 N CB 0.567 37.988 38.487 -1.777 0.000 1.043 306 N HN 0.111 nan 8.380 nan 0.000 0.516 307 A N 1.753 124.194 122.820 -0.631 0.000 1.903 307 A HA -0.286 4.034 4.320 0.000 0.000 0.219 307 A C 1.922 179.374 177.584 -0.220 0.000 1.191 307 A CA 2.154 53.984 52.037 -0.345 0.000 0.638 307 A CB -0.510 18.373 19.000 -0.196 0.000 0.823 307 A HN 0.515 nan 8.150 nan 0.000 0.451 308 D N -0.417 119.864 120.400 -0.198 0.000 2.144 308 D HA -0.136 4.504 4.640 0.000 0.000 0.200 308 D C 1.747 178.002 176.300 -0.075 0.000 0.978 308 D CA 1.216 55.153 54.000 -0.104 0.000 0.833 308 D CB -0.557 40.191 40.800 -0.087 0.000 0.961 308 D HN 0.292 nan 8.370 nan 0.000 0.470 309 L N -0.013 121.129 121.223 -0.136 0.000 2.027 309 L HA -0.069 4.271 4.340 0.000 0.000 0.206 309 L C 2.503 179.440 176.870 0.111 0.000 1.074 309 L CA 1.103 55.937 54.840 -0.010 0.000 0.745 309 L CB -1.080 40.996 42.059 0.027 0.000 0.898 309 L HN -0.063 nan 8.230 nan 0.000 0.433 310 F N -0.049 119.823 119.950 -0.129 0.000 2.075 310 F HA -0.180 4.347 4.527 0.000 0.000 0.297 310 F C 2.780 178.536 175.800 -0.074 0.000 1.113 310 F CA 1.325 59.235 58.000 -0.149 0.000 1.218 310 F CB -1.177 37.688 39.000 -0.224 0.000 0.984 310 F HN 0.115 nan 8.300 nan 0.000 0.472 311 R N 0.390 120.973 120.500 0.138 0.000 2.091 311 R HA -0.122 4.218 4.340 0.000 0.000 0.238 311 R C 2.366 178.701 176.300 0.058 0.000 1.136 311 R CA 1.493 57.636 56.100 0.071 0.000 0.959 311 R CB -0.934 29.388 30.300 0.036 0.000 0.856 311 R HN 0.354 nan 8.270 nan 0.000 0.437 312 G N -1.071 107.763 108.800 0.057 0.000 2.535 312 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 312 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 312 G C 1.215 176.172 174.900 0.094 0.000 1.122 312 G CA 0.942 46.080 45.100 0.062 0.000 0.769 312 G HN 0.344 nan 8.290 nan 0.000 0.549 313 T N 0.496 115.103 114.554 0.088 0.000 2.962 313 T HA 0.052 4.402 4.350 0.000 0.000 0.270 313 T C 2.290 177.147 174.700 0.262 0.000 1.088 313 T CA 0.474 62.639 62.100 0.108 0.000 1.127 313 T CB -0.162 68.711 68.868 0.009 0.000 0.883 313 T HN 0.263 nan 8.240 nan 0.000 0.493 314 L N 0.122 121.401 121.223 0.093 0.000 2.313 314 L HA 0.036 4.376 4.340 0.000 0.000 0.214 314 L C 2.389 179.205 176.870 -0.090 0.000 1.119 314 L CA 0.614 55.399 54.840 -0.091 0.000 0.809 314 L CB -0.346 41.569 42.059 -0.239 0.000 0.933 314 L HN 0.163 nan 8.230 nan 0.000 0.449 315 D N 0.796 121.210 120.400 0.023 0.000 2.092 315 D HA -0.138 4.502 4.640 0.000 0.000 0.193 315 D C -0.396 175.929 176.300 0.042 0.000 0.994 315 D CA 1.510 55.529 54.000 0.031 0.000 0.828 315 D CB -1.139 39.693 40.800 0.055 0.000 0.963 315 D HN 0.246 nan 8.370 nan 0.000 0.450 316 P HA -0.068 nan 4.420 nan 0.000 0.220 316 P C 1.724 179.033 177.300 0.014 0.000 1.148 316 P CA 0.533 63.654 63.100 0.035 0.000 0.803 316 P CB 0.182 31.889 31.700 0.011 0.000 0.782 317 V N -0.044 119.900 119.914 0.050 0.000 2.358 317 V HA -0.218 3.902 4.120 0.000 0.000 0.246 317 V C 2.296 178.417 176.094 0.044 0.000 1.047 317 V CA 1.701 64.037 62.300 0.059 0.000 1.035 317 V CB -1.007 30.815 31.823 -0.002 0.000 0.658 317 V HN 0.177 nan 8.190 nan 0.000 0.452 318 E N 0.108 120.299 120.200 -0.015 0.000 2.051 318 E HA -0.276 4.074 4.350 0.000 0.000 0.192 318 E C 2.327 178.974 176.600 0.077 0.000 0.991 318 E CA 1.462 57.910 56.400 0.080 0.000 0.799 318 E CB -0.147 29.596 29.700 0.072 0.000 0.748 318 E HN 0.499 nan 8.360 nan 0.000 0.449 319 K N 0.621 121.049 120.400 0.047 0.000 2.026 319 K HA -0.159 4.162 4.320 0.000 0.000 0.208 319 K C 2.155 178.780 176.600 0.042 0.000 1.048 319 K CA 1.174 57.483 56.287 0.037 0.000 0.929 319 K CB -0.127 32.384 32.500 0.018 0.000 0.713 319 K HN 0.054 nan 8.250 nan 0.000 0.439 320 A N 1.234 124.080 122.820 0.042 0.000 1.908 320 A HA -0.177 4.143 4.320 0.000 0.000 0.218 320 A C 2.023 179.653 177.584 0.077 0.000 1.181 320 A CA 1.272 53.338 52.037 0.049 0.000 0.627 320 A CB -0.556 18.474 19.000 0.049 0.000 0.818 320 A HN 0.283 nan 8.150 nan 0.000 0.445 321 L N 0.396 121.685 121.223 0.109 0.000 1.976 321 L HA -0.201 4.139 4.340 0.000 0.000 0.209 321 L C 2.820 179.739 176.870 0.081 0.000 1.071 321 L CA 2.532 57.444 54.840 0.121 0.000 0.746 321 L CB -0.892 41.264 42.059 0.161 0.000 0.890 321 L HN 0.659 nan 8.230 nan 0.000 0.432 322 R N -1.027 119.515 120.500 0.070 0.000 2.105 322 R HA -0.162 4.178 4.340 0.000 0.000 0.239 322 R C 1.655 177.981 176.300 0.042 0.000 1.135 322 R CA 1.704 57.834 56.100 0.051 0.000 0.967 322 R CB -0.898 29.429 30.300 0.044 0.000 0.861 322 R HN 0.293 nan 8.270 nan 0.000 0.442 323 D N 1.730 122.155 120.400 0.042 0.000 2.084 323 D HA -0.091 4.550 4.640 0.000 0.000 0.194 323 D C 1.914 178.237 176.300 0.038 0.000 0.990 323 D CA 1.962 55.983 54.000 0.035 0.000 0.826 323 D CB -0.370 40.449 40.800 0.031 0.000 0.971 323 D HN 0.439 nan 8.370 nan 0.000 0.453 324 A N 0.415 123.263 122.820 0.046 0.000 2.248 324 A HA -0.100 4.221 4.320 0.000 0.000 0.210 324 A C 0.413 178.023 177.584 0.044 0.000 1.174 324 A CA 0.452 52.518 52.037 0.048 0.000 0.750 324 A CB -0.224 18.810 19.000 0.058 0.000 0.780 324 A HN 0.056 nan 8.150 nan 0.000 0.478 325 K N -1.385 119.040 120.400 0.042 0.000 3.244 325 K HA -0.164 4.156 4.320 0.000 0.000 0.270 325 K C -0.630 175.992 176.600 0.037 0.000 1.016 325 K CA 0.829 57.138 56.287 0.036 0.000 0.754 325 K CB -2.325 30.193 32.500 0.030 0.000 1.326 325 K HN 0.584 nan 8.250 nan 0.000 0.465 326 L N -0.597 120.653 121.223 0.045 0.000 2.327 326 L HA 0.471 4.811 4.340 0.000 0.000 0.258 326 L C 0.133 177.032 176.870 0.048 0.000 1.024 326 L CA -1.157 53.709 54.840 0.043 0.000 0.825 326 L CB 2.034 44.122 42.059 0.049 0.000 1.386 326 L HN 0.068 nan 8.230 nan 0.000 0.417 327 D N -0.624 119.797 120.400 0.035 0.000 2.272 327 D HA 0.268 4.909 4.640 0.000 0.000 0.247 327 D C 0.642 176.973 176.300 0.051 0.000 0.990 327 D CA -0.501 53.513 54.000 0.024 0.000 0.931 327 D CB 1.655 42.454 40.800 -0.002 0.000 1.195 327 D HN 0.353 nan 8.370 nan 0.000 0.477 328 K N 0.080 120.494 120.400 0.022 0.000 2.089 328 K HA -0.199 4.121 4.320 0.000 0.000 0.210 328 K C 1.889 178.576 176.600 0.145 0.000 1.048 328 K CA 1.828 58.171 56.287 0.093 0.000 0.926 328 K CB -0.280 32.099 32.500 -0.203 0.000 0.714 328 K HN 0.516 nan 8.250 nan 0.000 0.448 329 S N 0.909 116.629 115.700 0.033 0.000 2.423 329 S HA -0.170 4.300 4.470 0.000 0.000 0.231 329 S C 1.841 176.414 174.600 -0.044 0.000 1.014 329 S CA 0.894 59.099 58.200 0.007 0.000 0.965 329 S CB -0.148 63.046 63.200 -0.010 0.000 0.785 329 S HN 0.330 nan 8.310 nan 0.000 0.495 330 Q N 0.634 120.400 119.800 -0.058 0.000 2.378 330 Q HA 0.211 4.551 4.340 0.000 0.000 0.205 330 Q C 0.453 176.215 176.000 -0.397 0.000 0.954 330 Q CA 0.347 56.052 55.803 -0.164 0.000 0.901 330 Q CB -0.369 28.326 28.738 -0.071 0.000 0.981 330 Q HN 0.878 nan 8.270 nan 0.000 0.483 331 I N -1.821 118.609 120.570 -0.234 0.000 2.352 331 I HA 0.097 4.267 4.170 0.000 0.000 0.290 331 I C 0.325 176.237 176.117 -0.342 0.000 1.036 331 I CA -0.124 61.011 61.300 -0.276 0.000 1.336 331 I CB 0.986 38.931 38.000 -0.092 0.000 1.407 331 I HN -0.026 nan 8.210 nan 0.000 0.497 332 H N 3.166 122.218 119.070 -0.030 0.000 2.415 332 H HA 0.287 4.843 4.556 0.000 0.000 0.297 332 H C -0.324 174.958 175.328 -0.077 0.000 1.048 332 H CA 0.883 56.905 56.048 -0.042 0.000 1.365 332 H CB 0.107 29.850 29.762 -0.031 0.000 1.421 332 H HN 0.625 nan 8.280 nan 0.000 0.533 333 D N 0.343 120.749 120.400 0.009 0.000 2.738 333 D HA 0.358 4.998 4.640 0.000 0.000 0.237 333 D C -0.614 175.601 176.300 -0.142 0.000 1.123 333 D CA -0.413 53.545 54.000 -0.071 0.000 0.856 333 D CB 3.029 43.801 40.800 -0.047 0.000 1.552 333 D HN 0.044 nan 8.370 nan 0.000 0.480 334 I N 1.506 121.956 120.570 -0.199 0.000 2.410 334 I HA 0.244 4.414 4.170 0.000 0.000 0.286 334 I C -0.128 175.882 176.117 -0.179 0.000 1.009 334 I CA -1.094 60.073 61.300 -0.222 0.000 1.111 334 I CB 2.071 39.867 38.000 -0.339 0.000 1.262 334 I HN 0.049 nan 8.210 nan 0.000 0.443 335 V N 6.994 126.846 119.914 -0.103 0.000 2.513 335 V HA 0.604 4.724 4.120 0.000 0.000 0.299 335 V C -0.710 175.412 176.094 0.047 0.000 1.035 335 V CA -0.513 61.728 62.300 -0.098 0.000 0.889 335 V CB 1.869 33.643 31.823 -0.082 0.000 0.988 335 V HN 0.584 nan 8.190 nan 0.000 0.440 336 L N 6.006 127.265 121.223 0.059 0.000 2.292 336 L HA 0.734 5.074 4.340 0.000 0.000 0.284 336 L C -0.560 176.414 176.870 0.174 0.000 1.065 336 L CA -0.592 54.339 54.840 0.150 0.000 0.806 336 L CB 1.667 43.782 42.059 0.094 0.000 1.175 336 L HN 0.558 nan 8.230 nan 0.000 0.431 337 V N 1.213 121.246 119.914 0.199 0.000 2.925 337 V HA 0.911 5.031 4.120 0.000 0.000 0.311 337 V C 0.096 176.278 176.094 0.147 0.000 1.104 337 V CA -0.579 61.809 62.300 0.147 0.000 0.954 337 V CB 1.761 33.654 31.823 0.116 0.000 1.022 337 V HN 0.988 nan 8.190 nan 0.000 0.427 338 G N 2.230 111.094 108.800 0.107 0.000 2.911 338 G HA2 0.246 4.206 3.960 0.000 0.000 0.686 338 G HA3 0.246 4.206 3.960 0.000 0.000 0.686 338 G C 0.646 175.601 174.900 0.091 0.000 1.136 338 G CA -0.071 45.091 45.100 0.102 0.000 0.764 338 G HN 1.455 nan 8.290 nan 0.000 0.626 339 G N 0.303 109.138 108.800 0.058 0.000 2.450 339 G HA2 -0.029 3.931 3.960 0.000 0.000 0.220 339 G HA3 -0.029 3.931 3.960 0.000 0.000 0.220 339 G C 2.047 176.994 174.900 0.079 0.000 1.130 339 G CA 2.064 47.181 45.100 0.028 0.000 0.760 339 G HN 1.352 nan 8.290 nan 0.000 0.557 340 S N 0.347 116.128 115.700 0.135 0.000 2.447 340 S HA -0.111 4.359 4.470 0.000 0.000 0.233 340 S C 2.548 177.252 174.600 0.173 0.000 1.006 340 S CA 1.608 59.936 58.200 0.214 0.000 0.957 340 S CB -0.361 63.021 63.200 0.304 0.000 0.773 340 S HN 0.727 nan 8.310 nan 0.000 0.507 341 T N 0.016 114.665 114.554 0.158 0.000 3.155 341 T HA 0.079 4.429 4.350 0.000 0.000 0.264 341 T C 1.377 176.107 174.700 0.049 0.000 1.160 341 T CA 0.421 62.600 62.100 0.132 0.000 1.075 341 T CB -0.260 68.723 68.868 0.191 0.000 0.921 341 T HN 0.267 nan 8.240 nan 0.000 0.533 342 R N 0.242 120.769 120.500 0.045 0.000 2.276 342 R HA 0.274 4.614 4.340 0.000 0.000 0.203 342 R C 0.341 176.637 176.300 -0.008 0.000 1.017 342 R CA 0.130 56.239 56.100 0.014 0.000 1.010 342 R CB -0.246 30.062 30.300 0.013 0.000 0.900 342 R HN 0.489 nan 8.270 nan 0.000 0.469 343 I N 2.450 123.008 120.570 -0.018 0.000 2.517 343 I HA 0.007 4.177 4.170 0.000 0.000 0.285 343 I C -1.528 174.516 176.117 -0.122 0.000 1.106 343 I CA -1.652 59.608 61.300 -0.067 0.000 1.402 343 I CB 0.961 38.869 38.000 -0.154 0.000 1.399 343 I HN -0.198 nan 8.210 nan 0.000 0.535 344 P HA -0.233 nan 4.420 nan 0.000 0.215 344 P C 1.559 178.789 177.300 -0.117 0.000 1.163 344 P CA 1.218 64.274 63.100 -0.073 0.000 0.894 344 P CB 0.189 31.870 31.700 -0.032 0.000 0.791 345 K N -0.323 119.987 120.400 -0.151 0.000 2.113 345 K HA -0.141 4.179 4.320 0.000 0.000 0.208 345 K C 1.916 178.354 176.600 -0.271 0.000 1.047 345 K CA 1.444 57.623 56.287 -0.180 0.000 0.928 345 K CB -1.089 31.315 32.500 -0.160 0.000 0.716 345 K HN -0.006 nan 8.250 nan 0.000 0.446 346 I N 0.998 121.319 120.570 -0.416 0.000 2.252 346 I HA -0.240 3.930 4.170 0.000 0.000 0.245 346 I C 2.139 178.115 176.117 -0.235 0.000 1.102 346 I CA 1.457 62.541 61.300 -0.359 0.000 1.385 346 I CB -1.062 36.734 38.000 -0.341 0.000 1.064 346 I HN 0.378 nan 8.210 nan 0.000 0.414 347 Q N 0.459 120.149 119.800 -0.183 0.000 2.084 347 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 347 Q C 2.267 178.204 176.000 -0.104 0.000 0.978 347 Q CA 1.431 57.150 55.803 -0.140 0.000 0.844 347 Q CB -0.141 28.539 28.738 -0.096 0.000 0.898 347 Q HN 0.449 nan 8.270 nan 0.000 0.426 348 K N 0.681 121.029 120.400 -0.087 0.000 2.002 348 K HA -0.185 4.136 4.320 0.000 0.000 0.209 348 K C 2.059 178.640 176.600 -0.032 0.000 1.048 348 K CA 0.838 57.096 56.287 -0.048 0.000 0.930 348 K CB -0.084 32.393 32.500 -0.039 0.000 0.714 348 K HN 0.058 nan 8.250 nan 0.000 0.438 349 L N 1.773 122.965 121.223 -0.053 0.000 2.043 349 L HA -0.183 4.157 4.340 0.000 0.000 0.212 349 L C 2.170 179.045 176.870 0.008 0.000 1.075 349 L CA 1.522 56.348 54.840 -0.022 0.000 0.752 349 L CB -0.581 41.448 42.059 -0.049 0.000 0.891 349 L HN 0.319 nan 8.230 nan 0.000 0.432 350 L N -1.482 119.705 121.223 -0.060 0.000 2.072 350 L HA -0.221 4.120 4.340 0.000 0.000 0.205 350 L C 2.525 179.498 176.870 0.172 0.000 1.079 350 L CA 1.340 56.174 54.840 -0.011 0.000 0.752 350 L CB -0.158 41.728 42.059 -0.288 0.000 0.906 350 L HN 0.444 nan 8.230 nan 0.000 0.436 351 Q N -0.234 119.609 119.800 0.071 0.000 2.084 351 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 351 Q C 1.636 177.703 176.000 0.111 0.000 0.978 351 Q CA 1.997 57.856 55.803 0.093 0.000 0.844 351 Q CB 0.162 28.911 28.738 0.019 0.000 0.898 351 Q HN 0.441 nan 8.270 nan 0.000 0.426 352 D N -0.291 120.157 120.400 0.080 0.000 2.117 352 D HA -0.166 4.474 4.640 0.000 0.000 0.197 352 D C 1.416 177.750 176.300 0.056 0.000 0.987 352 D CA 0.834 54.867 54.000 0.055 0.000 0.829 352 D CB -0.306 40.521 40.800 0.045 0.000 0.961 352 D HN 0.257 nan 8.370 nan 0.000 0.460 353 F N 0.032 119.953 119.950 -0.049 0.000 2.171 353 F HA -0.103 4.424 4.527 0.000 0.000 0.300 353 F C 1.304 176.929 175.800 -0.292 0.000 1.090 353 F CA 1.017 58.917 58.000 -0.165 0.000 1.293 353 F CB -0.136 38.749 39.000 -0.192 0.000 1.013 353 F HN -0.170 nan 8.300 nan 0.000 0.486 354 F N 1.558 121.528 119.950 0.034 0.000 2.777 354 F HA 0.208 4.736 4.527 0.000 0.000 0.291 354 F C 0.424 176.177 175.800 -0.078 0.000 1.187 354 F CA -0.267 57.702 58.000 -0.051 0.000 1.406 354 F CB -1.524 37.500 39.000 0.040 0.000 0.982 354 F HN -0.020 nan 8.300 nan 0.000 0.509 355 N N 0.516 119.200 118.700 -0.027 0.000 2.699 355 N HA -0.237 4.503 4.740 0.000 0.000 0.256 355 N C 1.210 176.729 175.510 0.014 0.000 0.993 355 N CA 0.435 53.468 53.050 -0.029 0.000 0.759 355 N CB -1.156 37.291 38.487 -0.066 0.000 0.906 355 N HN 0.650 nan 8.380 nan 0.000 0.541 356 G N -1.043 107.779 108.800 0.036 0.000 2.199 356 G HA2 -0.417 3.543 3.960 0.000 0.000 0.254 356 G HA3 -0.417 3.543 3.960 0.000 0.000 0.254 356 G C 0.250 175.167 174.900 0.028 0.000 0.982 356 G CA 0.476 45.591 45.100 0.025 0.000 0.632 356 G HN 0.646 nan 8.290 nan 0.000 0.529 357 K N 1.789 122.222 120.400 0.054 0.000 2.550 357 K HA 0.276 4.596 4.320 0.000 0.000 0.280 357 K C 0.655 177.250 176.600 -0.010 0.000 0.987 357 K CA 0.638 56.941 56.287 0.026 0.000 1.048 357 K CB 0.205 32.729 32.500 0.041 0.000 0.879 357 K HN 0.512 nan 8.250 nan 0.000 0.491 358 E N 3.367 123.548 120.200 -0.032 0.000 2.360 358 E HA 0.201 4.551 4.350 0.000 0.000 0.269 358 E C -0.736 175.812 176.600 -0.086 0.000 1.022 358 E CA -0.501 55.870 56.400 -0.049 0.000 0.887 358 E CB 0.328 30.001 29.700 -0.045 0.000 0.990 358 E HN 0.218 nan 8.360 nan 0.000 0.426 359 L N 2.817 123.985 121.223 -0.092 0.000 2.343 359 L HA 0.295 4.636 4.340 0.000 0.000 0.275 359 L C -0.150 176.628 176.870 -0.154 0.000 1.056 359 L CA -0.629 54.134 54.840 -0.128 0.000 0.804 359 L CB 0.755 42.748 42.059 -0.110 0.000 1.203 359 L HN 0.449 nan 8.230 nan 0.000 0.440 360 N N 3.142 121.696 118.700 -0.242 0.000 2.420 360 N HA 0.281 5.021 4.740 0.000 0.000 0.249 360 N C 0.112 175.469 175.510 -0.254 0.000 1.033 360 N CA -0.069 52.739 53.050 -0.404 0.000 0.944 360 N CB 0.686 38.668 38.487 -0.843 0.000 1.113 360 N HN 0.579 nan 8.380 nan 0.000 0.502 361 K N -1.247 119.115 120.400 -0.063 0.000 2.850 361 K HA 0.098 4.418 4.320 0.000 0.000 0.175 361 K C 0.304 176.973 176.600 0.115 0.000 1.137 361 K CA -0.300 56.033 56.287 0.077 0.000 1.125 361 K CB -0.408 32.103 32.500 0.019 0.000 0.766 361 K HN 0.210 nan 8.250 nan 0.000 0.438 362 S N 0.421 116.224 115.700 0.172 0.000 2.428 362 S HA 0.103 4.573 4.470 0.000 0.000 0.230 362 S C 0.935 175.574 174.600 0.066 0.000 1.014 362 S CA 0.032 58.299 58.200 0.111 0.000 0.957 362 S CB -0.515 62.756 63.200 0.119 0.000 0.784 362 S HN 0.358 nan 8.310 nan 0.000 0.499 363 I N 2.961 123.561 120.570 0.049 0.000 2.365 363 I HA 0.208 4.378 4.170 0.000 0.000 0.291 363 I C -0.384 175.726 176.117 -0.012 0.000 1.004 363 I CA -0.788 60.452 61.300 -0.100 0.000 1.311 363 I CB 0.557 38.276 38.000 -0.467 0.000 1.401 363 I HN 0.012 nan 8.210 nan 0.000 0.491 364 N N 8.365 127.065 118.700 0.000 0.000 2.301 364 N HA -0.057 4.683 4.740 0.000 0.000 0.267 364 N C -1.655 173.866 175.510 0.019 0.000 1.304 364 N CA -0.755 52.303 53.050 0.013 0.000 0.851 364 N CB 0.482 38.974 38.487 0.007 0.000 1.070 364 N HN 0.353 nan 8.380 nan 0.000 0.483 365 P HA -0.164 nan 4.420 nan 0.000 0.216 365 P C 0.502 177.830 177.300 0.046 0.000 1.150 365 P CA 1.265 64.403 63.100 0.063 0.000 0.843 365 P CB 0.182 31.928 31.700 0.078 0.000 0.787 366 D N -1.128 119.285 120.400 0.022 0.000 2.363 366 D HA -0.096 4.544 4.640 0.000 0.000 0.226 366 D C 1.146 177.454 176.300 0.012 0.000 1.020 366 D CA 0.703 54.708 54.000 0.008 0.000 0.892 366 D CB -0.710 40.065 40.800 -0.041 0.000 0.900 366 D HN 0.294 nan 8.370 nan 0.000 0.531 367 E N -0.335 119.876 120.200 0.020 0.000 2.514 367 E HA 0.308 4.658 4.350 0.000 0.000 0.215 367 E C 1.844 178.479 176.600 0.058 0.000 0.946 367 E CA 0.246 56.669 56.400 0.038 0.000 1.038 367 E CB 0.473 30.202 29.700 0.048 0.000 1.069 367 E HN 0.230 nan 8.360 nan 0.000 0.503 368 A N 1.314 124.141 122.820 0.011 0.000 1.892 368 A HA -0.197 4.123 4.320 0.000 0.000 0.218 368 A C 2.406 179.994 177.584 0.006 0.000 1.188 368 A CA 1.539 53.547 52.037 -0.048 0.000 0.631 368 A CB -0.763 18.216 19.000 -0.034 0.000 0.822 368 A HN 0.115 nan 8.150 nan 0.000 0.447 369 V N -0.309 119.616 119.914 0.020 0.000 2.295 369 V HA -0.227 3.893 4.120 0.000 0.000 0.246 369 V C 3.051 179.159 176.094 0.024 0.000 1.049 369 V CA 1.968 64.273 62.300 0.008 0.000 1.024 369 V CB -1.380 30.437 31.823 -0.011 0.000 0.648 369 V HN 0.636 nan 8.190 nan 0.000 0.447 370 A N -0.864 121.978 122.820 0.037 0.000 1.902 370 A HA -0.275 4.046 4.320 0.000 0.000 0.217 370 A C 2.179 179.802 177.584 0.064 0.000 1.181 370 A CA 2.088 54.144 52.037 0.031 0.000 0.623 370 A CB -0.830 18.182 19.000 0.020 0.000 0.818 370 A HN 0.595 nan 8.150 nan 0.000 0.443 371 Y N 0.841 121.112 120.300 -0.047 0.000 2.081 371 Y HA -0.177 4.373 4.550 0.000 0.000 0.280 371 Y C 2.543 178.418 175.900 -0.040 0.000 1.163 371 Y CA 1.628 59.700 58.100 -0.046 0.000 1.135 371 Y CB -0.897 37.512 38.460 -0.085 0.000 0.970 371 Y HN 0.229 nan 8.280 nan 0.000 0.498 372 G N -0.781 108.160 108.800 0.235 0.000 2.408 372 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 372 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 372 G C 1.834 176.757 174.900 0.038 0.000 1.150 372 G CA 0.941 46.115 45.100 0.123 0.000 0.776 372 G HN 0.614 nan 8.290 nan 0.000 0.542 373 A N 1.189 124.016 122.820 0.013 0.000 1.933 373 A HA 0.271 4.591 4.320 0.000 0.000 0.218 373 A C 2.792 180.361 177.584 -0.025 0.000 1.175 373 A CA 2.165 54.189 52.037 -0.022 0.000 0.628 373 A CB -0.710 18.274 19.000 -0.028 0.000 0.814 373 A HN 0.749 nan 8.150 nan 0.000 0.444 374 A N -0.577 122.236 122.820 -0.013 0.000 1.933 374 A HA 0.030 4.350 4.320 0.000 0.000 0.218 374 A C 2.210 179.773 177.584 -0.035 0.000 1.175 374 A CA 1.763 53.791 52.037 -0.015 0.000 0.628 374 A CB -0.779 18.205 19.000 -0.027 0.000 0.814 374 A HN 0.377 nan 8.150 nan 0.000 0.444 375 V N -0.378 119.502 119.914 -0.056 0.000 2.323 375 V HA -0.243 3.877 4.120 0.000 0.000 0.244 375 V C 2.691 178.660 176.094 -0.208 0.000 1.041 375 V CA 2.195 64.373 62.300 -0.203 0.000 1.025 375 V CB -0.780 30.988 31.823 -0.092 0.000 0.656 375 V HN 0.655 nan 8.190 nan 0.000 0.451 376 Q N 0.664 120.401 119.800 -0.105 0.000 2.181 376 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 376 Q C 2.081 178.027 176.000 -0.089 0.000 0.980 376 Q CA 2.074 57.824 55.803 -0.088 0.000 0.862 376 Q CB -0.587 28.113 28.738 -0.063 0.000 0.905 376 Q HN 0.613 nan 8.270 nan 0.000 0.429 377 A N 0.070 122.843 122.820 -0.078 0.000 1.898 377 A HA -0.018 4.302 4.320 0.000 0.000 0.216 377 A C 2.282 179.823 177.584 -0.073 0.000 1.181 377 A CA 1.746 53.748 52.037 -0.058 0.000 0.620 377 A CB -1.167 17.812 19.000 -0.035 0.000 0.819 377 A HN 0.502 nan 8.150 nan 0.000 0.442 378 A N 0.819 123.567 122.820 -0.121 0.000 1.865 378 A HA -0.150 4.170 4.320 0.000 0.000 0.217 378 A C 2.204 179.699 177.584 -0.149 0.000 1.191 378 A CA 1.777 53.722 52.037 -0.152 0.000 0.623 378 A CB -0.894 17.873 19.000 -0.389 0.000 0.826 378 A HN 1.063 nan 8.150 nan 0.000 0.444 379 I N -2.745 117.717 120.570 -0.181 0.000 2.226 379 I HA -0.173 3.997 4.170 0.000 0.000 0.245 379 I C 2.017 178.092 176.117 -0.070 0.000 1.100 379 I CA 1.487 62.714 61.300 -0.122 0.000 1.374 379 I CB -0.379 37.553 38.000 -0.114 0.000 1.057 379 I HN 0.142 nan 8.210 nan 0.000 0.413 380 L N 1.372 122.557 121.223 -0.062 0.000 2.131 380 L HA -0.125 4.215 4.340 0.000 0.000 0.210 380 L C 2.711 179.562 176.870 -0.031 0.000 1.092 380 L CA 1.709 56.525 54.840 -0.039 0.000 0.759 380 L CB -1.052 40.986 42.059 -0.036 0.000 0.903 380 L HN 0.312 nan 8.230 nan 0.000 0.435 381 S N -1.057 114.622 115.700 -0.034 0.000 2.395 381 S HA 0.181 4.651 4.470 0.000 0.000 0.225 381 S C 1.439 176.029 174.600 -0.017 0.000 1.027 381 S CA 0.905 59.092 58.200 -0.021 0.000 0.965 381 S CB -0.028 63.162 63.200 -0.016 0.000 0.812 381 S HN 0.586 nan 8.310 nan 0.000 0.482 382 G N 1.216 110.002 108.800 -0.024 0.000 2.155 382 G HA2 -0.107 3.853 3.960 0.000 0.000 0.135 382 G HA3 -0.107 3.853 3.960 0.000 0.000 0.135 382 G C -0.238 174.658 174.900 -0.007 0.000 1.023 382 G CA 0.047 45.138 45.100 -0.015 0.000 0.688 382 G HN 0.399 nan 8.290 nan 0.000 0.499 383 D N -0.075 120.318 120.400 -0.011 0.000 2.431 383 D HA 0.240 4.880 4.640 0.000 0.000 0.213 383 D C 0.961 177.274 176.300 0.022 0.000 1.130 383 D CA 0.521 54.535 54.000 0.024 0.000 0.834 383 D CB 0.978 41.810 40.800 0.054 0.000 0.985 383 D HN 0.458 nan 8.370 nan 0.000 0.504 384 K N 0.000 120.368 120.400 -0.053 0.000 2.780 384 K HA 0.000 4.320 4.320 0.000 0.000 0.191 384 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 384 K CB 0.000 32.285 32.500 -0.359 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543