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 1p5r_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEMRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.597 174.700 -0.172 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 K N 2.126 122.353 120.400 -0.289 0.000 2.206 3 K HA 0.472 4.795 4.320 0.004 0.000 0.264 3 K C -2.287 173.958 176.600 -0.592 0.000 0.967 3 K CA -2.186 53.678 56.287 -0.705 0.000 0.844 3 K CB 1.963 34.223 32.500 -0.401 0.000 1.099 3 K HN 0.025 nan 8.250 nan 0.000 0.441 4 P HA -0.201 nan 4.420 nan 0.000 0.218 4 P C 0.221 177.354 177.300 -0.277 0.000 1.154 4 P CA 1.390 64.206 63.100 -0.474 0.000 0.872 4 P CB 0.232 31.607 31.700 -0.543 0.000 0.790 5 L N -1.981 119.087 121.223 -0.257 0.000 3.141 5 L HA 0.232 4.574 4.340 0.004 0.000 0.267 5 L C 0.124 176.933 176.870 -0.102 0.000 1.281 5 L CA -0.490 54.268 54.840 -0.137 0.000 1.037 5 L CB -0.065 41.937 42.059 -0.096 0.000 1.407 5 L HN -0.140 nan 8.230 nan 0.000 0.566 6 D N 1.160 121.489 120.400 -0.119 0.000 2.424 6 D HA 0.223 4.865 4.640 0.004 0.000 0.244 6 D C 1.238 177.508 176.300 -0.050 0.000 1.134 6 D CA 1.489 55.443 54.000 -0.075 0.000 0.881 6 D CB 1.639 42.393 40.800 -0.076 0.000 1.191 6 D HN 0.388 nan 8.370 nan 0.000 0.445 7 G N 2.441 111.221 108.800 -0.034 0.000 2.176 7 G HA2 -0.231 3.731 3.960 0.004 0.000 0.253 7 G HA3 -0.231 3.731 3.960 0.004 0.000 0.253 7 G C 0.375 175.261 174.900 -0.023 0.000 0.979 7 G CA -0.366 44.718 45.100 -0.026 0.000 0.641 7 G HN 0.478 nan 8.290 nan 0.000 0.530 8 I N 2.108 122.662 120.570 -0.025 0.000 2.301 8 I HA 0.265 4.437 4.170 0.004 0.000 0.292 8 I C -0.240 175.867 176.117 -0.016 0.000 1.046 8 I CA -0.974 60.314 61.300 -0.020 0.000 1.282 8 I CB 0.523 38.510 38.000 -0.021 0.000 1.409 8 I HN 0.044 nan 8.210 nan 0.000 0.484 9 N N 6.481 125.173 118.700 -0.013 0.000 2.434 9 N HA 0.353 5.095 4.740 0.004 0.000 0.272 9 N C -0.527 174.980 175.510 -0.006 0.000 1.040 9 N CA -0.269 52.774 53.050 -0.012 0.000 0.956 9 N CB 2.555 41.035 38.487 -0.011 0.000 1.108 9 N HN 0.211 nan 8.380 nan 0.000 0.481 10 V N 3.039 122.946 119.914 -0.012 0.000 2.487 10 V HA 0.276 4.398 4.120 0.004 0.000 0.298 10 V C -0.088 175.998 176.094 -0.012 0.000 1.028 10 V CA -0.832 61.466 62.300 -0.004 0.000 0.860 10 V CB 2.205 34.023 31.823 -0.009 0.000 0.991 10 V HN 0.449 nan 8.190 nan 0.000 0.427 11 L N 4.171 125.408 121.223 0.023 0.000 2.282 11 L HA 0.419 4.761 4.340 0.004 0.000 0.287 11 L C -0.182 176.710 176.870 0.037 0.000 1.075 11 L CA 0.234 55.077 54.840 0.005 0.000 0.839 11 L CB 0.909 43.058 42.059 0.149 0.000 1.219 11 L HN 0.716 nan 8.230 nan 0.000 0.434 12 D N 3.279 123.615 120.400 -0.106 0.000 2.396 12 D HA 0.168 4.810 4.640 0.004 0.000 0.225 12 D C 0.310 176.500 176.300 -0.183 0.000 1.121 12 D CA -0.225 53.735 54.000 -0.067 0.000 0.853 12 D CB 0.548 41.309 40.800 -0.065 0.000 1.043 12 D HN 0.227 nan 8.370 nan 0.000 0.500 13 F N 1.174 121.019 119.950 -0.175 0.000 2.664 13 F HA 0.111 4.640 4.527 0.004 0.000 0.303 13 F C 1.468 176.967 175.800 -0.501 0.000 1.092 13 F CA -0.346 57.487 58.000 -0.278 0.000 1.305 13 F CB -0.147 38.637 39.000 -0.359 0.000 1.054 13 F HN 0.183 nan 8.300 nan 0.000 0.565 14 T N -1.241 113.224 114.554 -0.148 0.000 2.828 14 T HA 0.438 4.791 4.350 0.004 0.000 0.290 14 T C -0.345 174.390 174.700 0.058 0.000 1.019 14 T CA -0.331 61.699 62.100 -0.116 0.000 1.031 14 T CB 0.919 69.761 68.868 -0.043 0.000 1.001 14 T HN 0.540 nan 8.240 nan 0.000 0.531 15 H N -1.734 117.299 119.070 -0.062 0.000 2.990 15 H HA 0.687 5.246 4.556 0.004 0.000 0.343 15 H C -0.060 175.233 175.328 -0.058 0.000 1.270 15 H CA -1.466 54.582 56.048 0.000 0.000 1.118 15 H CB 1.092 30.910 29.762 0.093 0.000 1.861 15 H HN 0.580 nan 8.280 nan 0.000 0.544 16 V N -1.347 118.476 119.914 -0.153 0.000 0.688 16 V HA -0.429 3.693 4.120 0.004 0.000 0.092 16 V C 1.345 177.156 176.094 -0.471 0.000 0.820 16 V CA 1.715 63.788 62.300 -0.379 0.000 3.106 16 V CB -1.821 29.804 31.823 -0.330 0.000 0.214 16 V HN 1.032 nan 8.190 nan 0.000 0.138 17 Q N -0.944 118.624 119.800 -0.386 0.000 2.631 17 Q HA 0.431 4.774 4.340 0.004 0.000 0.220 17 Q C 1.995 177.881 176.000 -0.190 0.000 0.819 17 Q CA 1.091 56.612 55.803 -0.470 0.000 0.914 17 Q CB 0.471 28.917 28.738 -0.487 0.000 1.248 17 Q HN 1.018 nan 8.270 nan 0.000 0.629 18 A N 1.096 123.849 122.820 -0.113 0.000 1.863 18 A HA -0.228 4.094 4.320 0.004 0.000 0.218 18 A C 2.126 179.698 177.584 -0.019 0.000 1.233 18 A CA 2.383 54.394 52.037 -0.043 0.000 0.655 18 A CB -1.750 17.219 19.000 -0.052 0.000 0.839 18 A HN 0.606 nan 8.150 nan 0.000 0.454 19 G N -0.543 108.238 108.800 -0.031 0.000 2.433 19 G HA2 -0.114 3.848 3.960 0.004 0.000 0.216 19 G HA3 -0.114 3.848 3.960 0.004 0.000 0.216 19 G C -0.221 174.673 174.900 -0.010 0.000 1.186 19 G CA 1.298 46.386 45.100 -0.021 0.000 0.779 19 G HN 0.499 nan 8.290 nan 0.000 0.543 20 P HA -0.109 nan 4.420 nan 0.000 0.216 20 P C 2.246 179.586 177.300 0.066 0.000 1.153 20 P CA 2.147 65.252 63.100 0.009 0.000 0.858 20 P CB -0.159 31.529 31.700 -0.020 0.000 0.789 21 A N -1.098 121.815 122.820 0.155 0.000 1.908 21 A HA -0.287 4.035 4.320 0.004 0.000 0.218 21 A C 2.504 180.101 177.584 0.021 0.000 1.181 21 A CA 1.976 54.121 52.037 0.180 0.000 0.627 21 A CB -1.873 17.282 19.000 0.260 0.000 0.818 21 A HN 0.317 nan 8.150 nan 0.000 0.445 22 C N -0.137 119.177 119.300 0.022 0.000 2.413 22 C HA -0.137 4.325 4.460 0.004 0.000 0.277 22 C C 3.243 178.215 174.990 -0.030 0.000 1.228 22 C CA 2.506 61.526 59.018 0.003 0.000 1.731 22 C CB -1.471 26.273 27.740 0.006 0.000 2.042 22 C HN 0.754 nan 8.230 nan 0.000 0.468 23 T N -1.166 113.366 114.554 -0.036 0.000 2.915 23 T HA -0.241 4.111 4.350 0.004 0.000 0.269 23 T C 1.855 176.498 174.700 -0.095 0.000 1.071 23 T CA 1.906 63.976 62.100 -0.049 0.000 1.132 23 T CB -0.684 68.160 68.868 -0.039 0.000 0.878 23 T HN 0.827 nan 8.240 nan 0.000 0.479 24 Q N -0.188 119.518 119.800 -0.156 0.000 2.079 24 Q HA -0.071 4.271 4.340 0.004 0.000 0.200 24 Q C 2.322 177.993 176.000 -0.548 0.000 0.974 24 Q CA 1.306 56.911 55.803 -0.331 0.000 0.840 24 Q CB -0.244 28.256 28.738 -0.397 0.000 0.898 24 Q HN 0.449 nan 8.270 nan 0.000 0.430 25 M N 0.166 119.534 119.600 -0.387 0.000 2.117 25 M HA -0.108 4.374 4.480 0.004 0.000 0.262 25 M C 1.878 178.171 176.300 -0.013 0.000 1.065 25 M CA 1.678 56.835 55.300 -0.239 0.000 1.114 25 M CB -0.190 32.413 32.600 0.006 0.000 1.361 25 M HN 0.301 nan 8.290 nan 0.000 0.408 26 M N -1.161 118.427 119.600 -0.020 0.000 2.108 26 M HA -0.140 4.342 4.480 0.004 0.000 0.261 26 M C 2.099 178.428 176.300 0.049 0.000 1.066 26 M CA 1.771 57.080 55.300 0.015 0.000 1.107 26 M CB -1.166 31.429 32.600 -0.010 0.000 1.356 26 M HN 0.500 nan 8.290 nan 0.000 0.406 27 G N -0.346 108.474 108.800 0.032 0.000 2.432 27 G HA2 -0.191 3.772 3.960 0.004 0.000 0.219 27 G HA3 -0.191 3.772 3.960 0.004 0.000 0.219 27 G C 1.142 176.223 174.900 0.301 0.000 1.135 27 G CA 0.441 45.608 45.100 0.112 0.000 0.767 27 G HN 0.286 nan 8.290 nan 0.000 0.550 28 F N 0.642 120.644 119.950 0.087 0.000 2.293 28 F HA 0.190 4.719 4.527 0.004 0.000 0.300 28 F C 2.244 178.193 175.800 0.248 0.000 1.086 28 F CA -0.005 58.078 58.000 0.138 0.000 1.375 28 F CB -0.327 38.759 39.000 0.143 0.000 1.045 28 F HN 0.064 nan 8.300 nan 0.000 0.516 29 L N -0.942 120.495 121.223 0.357 0.000 2.629 29 L HA 0.260 4.602 4.340 0.004 0.000 0.230 29 L C 1.532 178.357 176.870 -0.075 0.000 1.151 29 L CA 0.643 55.567 54.840 0.140 0.000 0.924 29 L CB -0.747 41.312 42.059 0.000 0.000 1.137 29 L HN 0.343 nan 8.230 nan 0.000 0.457 30 G N -0.056 108.786 108.800 0.070 0.000 2.159 30 G HA2 -0.227 3.735 3.960 0.004 0.000 0.227 30 G HA3 -0.227 3.735 3.960 0.004 0.000 0.227 30 G C 0.392 175.287 174.900 -0.008 0.000 0.986 30 G CA -0.049 45.053 45.100 0.005 0.000 0.651 30 G HN 0.479 nan 8.290 nan 0.000 0.523 31 A N -0.138 122.686 122.820 0.006 0.000 2.386 31 A HA 0.605 4.927 4.320 0.004 0.000 0.248 31 A C 0.507 178.092 177.584 0.002 0.000 1.082 31 A CA 0.420 52.453 52.037 -0.006 0.000 0.789 31 A CB 0.272 19.267 19.000 -0.007 0.000 1.025 31 A HN 0.751 nan 8.150 nan 0.000 0.490 32 N N 1.653 120.346 118.700 -0.012 0.000 2.558 32 N HA 0.378 5.120 4.740 0.004 0.000 0.233 32 N C -1.242 174.251 175.510 -0.028 0.000 1.038 32 N CA -0.421 52.618 53.050 -0.019 0.000 0.934 32 N CB 0.450 38.924 38.487 -0.022 0.000 1.175 32 N HN 0.304 nan 8.380 nan 0.000 0.512 33 V N 5.586 125.481 119.914 -0.032 0.000 2.350 33 V HA 0.349 4.472 4.120 0.004 0.000 0.276 33 V C 0.322 176.374 176.094 -0.070 0.000 1.028 33 V CA -0.524 61.750 62.300 -0.043 0.000 0.860 33 V CB 1.025 32.827 31.823 -0.034 0.000 0.990 33 V HN 0.565 nan 8.190 nan 0.000 0.453 34 I N 5.078 125.600 120.570 -0.080 0.000 2.328 34 I HA 0.391 4.563 4.170 0.004 0.000 0.287 34 I C 0.226 176.269 176.117 -0.123 0.000 1.012 34 I CA -0.431 60.808 61.300 -0.102 0.000 1.195 34 I CB 1.287 39.226 38.000 -0.101 0.000 1.350 34 I HN 0.518 nan 8.210 nan 0.000 0.464 35 K N 7.692 128.037 120.400 -0.091 0.000 2.285 35 K HA 0.455 4.777 4.320 0.004 0.000 0.286 35 K C -0.588 175.939 176.600 -0.123 0.000 1.072 35 K CA -0.453 55.781 56.287 -0.089 0.000 0.913 35 K CB 0.725 33.230 32.500 0.008 0.000 1.067 35 K HN 0.587 nan 8.250 nan 0.000 0.479 36 I N 5.280 125.689 120.570 -0.267 0.000 2.291 36 I HA 0.094 4.266 4.170 0.004 0.000 0.292 36 I C 0.154 176.200 176.117 -0.119 0.000 1.064 36 I CA -0.139 60.990 61.300 -0.285 0.000 1.269 36 I CB 0.768 38.370 38.000 -0.663 0.000 1.418 36 I HN 0.586 nan 8.210 nan 0.000 0.485 37 E N 6.123 126.309 120.200 -0.023 0.000 2.243 37 E HA 0.486 4.838 4.350 0.004 0.000 0.260 37 E C -0.528 176.100 176.600 0.047 0.000 0.985 37 E CA -1.093 55.333 56.400 0.043 0.000 0.858 37 E CB 1.489 31.227 29.700 0.063 0.000 1.210 37 E HN 0.431 nan 8.360 nan 0.000 0.411 38 R N 1.536 122.075 120.500 0.064 0.000 2.401 38 R HA 0.141 4.483 4.340 0.004 0.000 0.299 38 R C 0.224 176.544 176.300 0.033 0.000 1.064 38 R CA -0.240 55.889 56.100 0.049 0.000 1.000 38 R CB 0.449 30.780 30.300 0.053 0.000 0.973 38 R HN 0.282 nan 8.270 nan 0.000 0.438 39 R N 1.434 121.950 120.500 0.028 0.000 2.504 39 R HA -0.114 4.228 4.340 0.004 0.000 0.291 39 R C 1.066 177.379 176.300 0.021 0.000 0.974 39 R CA 1.627 57.742 56.100 0.025 0.000 1.077 39 R CB 0.158 30.473 30.300 0.025 0.000 0.926 39 R HN 0.965 nan 8.270 nan 0.000 0.407 40 G N 1.973 110.784 108.800 0.017 0.000 2.708 40 G HA2 -0.381 3.581 3.960 0.004 0.000 0.229 40 G HA3 -0.381 3.581 3.960 0.004 0.000 0.229 40 G C 0.921 175.822 174.900 0.003 0.000 1.236 40 G CA 0.561 45.667 45.100 0.010 0.000 0.749 40 G HN 0.601 nan 8.290 nan 0.000 0.515 41 S N 0.486 116.192 115.700 0.009 0.000 2.339 41 S HA 0.462 4.934 4.470 0.004 0.000 0.213 41 S C 1.619 176.221 174.600 0.002 0.000 1.033 41 S CA 1.603 59.808 58.200 0.009 0.000 0.950 41 S CB -0.380 62.835 63.200 0.024 0.000 0.893 41 S HN 2.461 nan 8.310 nan 0.000 0.492 42 G N 2.014 110.827 108.800 0.022 0.000 2.796 42 G HA2 -0.163 3.799 3.960 0.004 0.000 0.571 42 G HA3 -0.163 3.799 3.960 0.004 0.000 0.571 42 G C -0.875 174.066 174.900 0.069 0.000 1.370 42 G CA -0.332 44.782 45.100 0.024 0.000 0.856 42 G HN 0.372 nan 8.290 nan 0.000 0.538 43 D N 0.888 121.352 120.400 0.107 0.000 2.586 43 D HA 0.085 4.728 4.640 0.004 0.000 0.234 43 D C 2.157 178.551 176.300 0.158 0.000 1.132 43 D CA 0.595 54.715 54.000 0.200 0.000 0.860 43 D CB 0.313 41.302 40.800 0.316 0.000 1.159 43 D HN 0.677 nan 8.370 nan 0.000 0.490 44 M N 2.034 121.759 119.600 0.208 0.000 2.629 44 M HA -0.137 4.345 4.480 0.004 0.000 0.257 44 M C 1.276 177.735 176.300 0.265 0.000 1.071 44 M CA 1.428 56.846 55.300 0.196 0.000 1.077 44 M CB -0.616 32.112 32.600 0.214 0.000 1.423 44 M HN 0.275 nan 8.290 nan 0.000 0.508 45 T N -1.875 112.790 114.554 0.186 0.000 3.085 45 T HA 0.084 4.436 4.350 0.004 0.000 0.263 45 T C 1.717 176.528 174.700 0.185 0.000 1.127 45 T CA 0.412 62.555 62.100 0.073 0.000 1.103 45 T CB -0.316 68.365 68.868 -0.311 0.000 0.921 45 T HN 0.573 nan 8.240 nan 0.000 0.510 46 R N 1.354 121.896 120.500 0.070 0.000 2.096 46 R HA 0.046 4.388 4.340 0.004 0.000 0.235 46 R C 2.200 178.522 176.300 0.037 0.000 1.127 46 R CA 1.322 57.361 56.100 -0.103 0.000 0.968 46 R CB -0.490 29.597 30.300 -0.356 0.000 0.861 46 R HN 0.498 nan 8.270 nan 0.000 0.440 47 G N -0.325 108.529 108.800 0.089 0.000 4.098 47 G HA2 0.000 3.962 3.960 0.004 0.000 0.300 47 G HA3 0.000 3.962 3.960 0.004 0.000 0.300 47 G C -1.022 173.990 174.900 0.186 0.000 1.187 47 G CA -0.523 44.637 45.100 0.099 0.000 0.964 47 G HN 0.132 nan 8.290 nan 0.000 0.559 48 W N 1.319 122.651 121.300 0.052 0.000 2.294 48 W HA 0.513 5.175 4.660 0.003 0.000 0.314 48 W C 0.169 176.773 176.519 0.141 0.000 1.044 48 W CA -1.450 55.953 57.345 0.096 0.000 1.284 48 W CB -0.079 29.447 29.460 0.110 0.000 1.231 48 W HN 0.084 nan 8.180 nan 0.000 0.419 49 L N 4.976 126.474 121.223 0.458 0.000 3.677 49 L HA -0.311 4.031 4.340 0.004 0.000 0.464 49 L C 0.637 177.636 176.870 0.214 0.000 1.278 49 L CA 0.587 55.614 54.840 0.311 0.000 0.806 49 L CB -1.350 40.920 42.059 0.352 0.000 1.610 49 L HN 0.464 nan 8.230 nan 0.000 0.867 50 Q N 0.947 120.849 119.800 0.169 0.000 2.332 50 Q HA 0.074 4.417 4.340 0.004 0.000 0.263 50 Q C 1.216 177.272 176.000 0.093 0.000 0.979 50 Q CA 0.162 56.040 55.803 0.125 0.000 0.885 50 Q CB 0.794 29.591 28.738 0.099 0.000 1.218 50 Q HN 0.364 nan 8.270 nan 0.000 0.405 51 D N 1.524 121.973 120.400 0.080 0.000 2.347 51 D HA -0.027 4.615 4.640 0.004 0.000 0.213 51 D C -0.280 176.052 176.300 0.054 0.000 0.985 51 D CA 0.636 54.674 54.000 0.063 0.000 0.879 51 D CB 0.466 41.302 40.800 0.059 0.000 0.919 51 D HN 0.276 nan 8.370 nan 0.000 0.526 52 K N 1.270 121.703 120.400 0.054 0.000 2.565 52 K HA 0.270 4.592 4.320 0.004 0.000 0.251 52 K C -2.873 173.752 176.600 0.042 0.000 0.956 52 K CA -1.706 54.608 56.287 0.044 0.000 0.809 52 K CB 2.932 35.457 32.500 0.043 0.000 1.267 52 K HN -0.157 nan 8.250 nan 0.000 0.438 53 P HA -0.142 nan 4.420 nan 0.000 0.259 53 P C 0.009 177.323 177.300 0.024 0.000 1.163 53 P CA 0.652 63.768 63.100 0.028 0.000 0.760 53 P CB 0.468 32.181 31.700 0.022 0.000 0.762 54 N N 1.061 119.773 118.700 0.020 0.000 2.900 54 N HA -0.152 4.590 4.740 0.004 0.000 0.240 54 N C -0.689 174.827 175.510 0.011 0.000 0.953 54 N CA 0.985 54.041 53.050 0.011 0.000 0.950 54 N CB -1.370 37.120 38.487 0.006 0.000 1.102 54 N HN 0.213 nan 8.380 nan 0.000 0.593 55 V N 1.759 121.688 119.914 0.025 0.000 2.432 55 V HA 0.188 4.310 4.120 0.004 0.000 0.275 55 V C 0.270 176.386 176.094 0.037 0.000 1.043 55 V CA -0.866 61.453 62.300 0.032 0.000 0.925 55 V CB 1.403 33.253 31.823 0.045 0.000 0.985 55 V HN 0.113 nan 8.190 nan 0.000 0.466 56 D N 3.301 123.715 120.400 0.024 0.000 2.583 56 D HA 0.000 4.642 4.640 0.004 0.000 0.232 56 D C 0.745 177.112 176.300 0.112 0.000 1.128 56 D CA 0.411 54.425 54.000 0.024 0.000 0.859 56 D CB 0.739 41.547 40.800 0.013 0.000 1.169 56 D HN 0.754 nan 8.370 nan 0.000 0.481 57 S N 1.968 117.757 115.700 0.147 0.000 2.596 57 S HA 0.071 4.543 4.470 0.004 0.000 0.260 57 S C 1.595 176.303 174.600 0.181 0.000 1.336 57 S CA -0.704 57.600 58.200 0.174 0.000 0.993 57 S CB 0.737 64.077 63.200 0.232 0.000 0.923 57 S HN 0.476 nan 8.310 nan 0.000 0.567 58 L N 0.354 121.649 121.223 0.119 0.000 2.275 58 L HA -0.042 4.300 4.340 0.004 0.000 0.215 58 L C 2.216 179.176 176.870 0.149 0.000 1.119 58 L CA 1.127 55.991 54.840 0.039 0.000 0.790 58 L CB -0.507 41.554 42.059 0.005 0.000 0.919 58 L HN 0.850 nan 8.230 nan 0.000 0.443 59 Y N -0.558 119.779 120.300 0.062 0.000 2.181 59 Y HA -0.370 4.182 4.550 0.003 0.000 0.288 59 Y C 2.508 178.510 175.900 0.170 0.000 1.146 59 Y CA 1.414 59.550 58.100 0.061 0.000 1.164 59 Y CB 0.007 38.391 38.460 -0.127 0.000 0.982 59 Y HN 0.163 nan 8.280 nan 0.000 0.515 60 F N 0.981 121.046 119.950 0.192 0.000 2.128 60 F HA -0.185 4.344 4.527 0.003 0.000 0.295 60 F C 2.697 178.577 175.800 0.132 0.000 1.100 60 F CA 1.993 60.056 58.000 0.106 0.000 1.260 60 F CB -0.782 38.251 39.000 0.054 0.000 1.009 60 F HN 0.048 nan 8.300 nan 0.000 0.476 61 T N -1.187 113.424 114.554 0.096 0.000 2.788 61 T HA -0.243 4.109 4.350 0.004 0.000 0.268 61 T C 1.879 176.516 174.700 -0.105 0.000 1.044 61 T CA 1.717 63.775 62.100 -0.070 0.000 1.139 61 T CB -0.666 68.080 68.868 -0.203 0.000 0.867 61 T HN 0.402 nan 8.240 nan 0.000 0.454 62 M N -0.512 119.040 119.600 -0.080 0.000 2.562 62 M HA 0.255 4.738 4.480 0.004 0.000 0.257 62 M C 0.697 176.811 176.300 -0.310 0.000 1.099 62 M CA 1.010 56.245 55.300 -0.109 0.000 1.099 62 M CB -0.103 32.416 32.600 -0.136 0.000 1.427 62 M HN 0.245 nan 8.290 nan 0.000 0.489 63 F N -0.901 118.972 119.950 -0.128 0.000 2.706 63 F HA 0.223 4.752 4.527 0.003 0.000 0.313 63 F C 0.900 176.533 175.800 -0.278 0.000 1.096 63 F CA -0.079 57.820 58.000 -0.168 0.000 1.219 63 F CB 0.473 39.401 39.000 -0.120 0.000 1.051 63 F HN 0.076 nan 8.300 nan 0.000 0.568 64 N N -0.476 118.072 118.700 -0.254 0.000 2.451 64 N HA 0.163 4.905 4.740 0.004 0.000 0.271 64 N C -0.699 174.722 175.510 -0.149 0.000 1.410 64 N CA 0.110 52.960 53.050 -0.332 0.000 0.884 64 N CB 0.527 38.507 38.487 -0.846 0.000 1.332 64 N HN 0.028 nan 8.380 nan 0.000 0.498 65 C N 0.877 120.174 119.300 -0.005 0.000 2.580 65 C HA 0.182 4.644 4.460 0.004 0.000 0.371 65 C C 1.182 176.280 174.990 0.181 0.000 1.308 65 C CA -0.042 59.064 59.018 0.147 0.000 2.428 65 C CB -0.364 27.553 27.740 0.295 0.000 2.529 65 C HN 0.580 nan 8.230 nan 0.000 0.657 66 N N 0.949 119.756 118.700 0.178 0.000 2.738 66 N HA -0.166 4.576 4.740 0.004 0.000 0.249 66 N C -1.082 174.468 175.510 0.067 0.000 1.047 66 N CA 1.134 54.276 53.050 0.153 0.000 0.707 66 N CB -0.919 37.750 38.487 0.302 0.000 0.937 66 N HN 0.708 nan 8.380 nan 0.000 0.545 67 K N -0.076 120.339 120.400 0.025 0.000 2.532 67 K HA 0.498 4.820 4.320 0.004 0.000 0.265 67 K C -0.493 176.057 176.600 -0.084 0.000 0.948 67 K CA -0.783 55.489 56.287 -0.026 0.000 0.842 67 K CB 2.428 34.917 32.500 -0.017 0.000 1.392 67 K HN 0.000 nan 8.250 nan 0.000 0.436 68 R N 0.508 120.897 120.500 -0.184 0.000 2.711 68 R HA 0.428 4.770 4.340 0.004 0.000 0.284 68 R C -0.783 175.469 176.300 -0.081 0.000 0.968 68 R CA -0.725 55.108 56.100 -0.446 0.000 0.924 68 R CB 2.162 32.049 30.300 -0.689 0.000 1.162 68 R HN 0.516 nan 8.270 nan 0.000 0.465 69 S N 2.948 118.768 115.700 0.200 0.000 2.501 69 S HA 0.705 5.178 4.470 0.004 0.000 0.301 69 S C -0.520 174.184 174.600 0.174 0.000 1.096 69 S CA -0.797 57.520 58.200 0.196 0.000 1.063 69 S CB 0.683 64.023 63.200 0.234 0.000 1.042 69 S HN 0.545 nan 8.310 nan 0.000 0.494 70 I N 0.754 121.367 120.570 0.073 0.000 2.607 70 I HA 0.616 4.788 4.170 0.004 0.000 0.290 70 I C -0.971 175.155 176.117 0.016 0.000 1.129 70 I CA -0.800 60.526 61.300 0.044 0.000 1.042 70 I CB 2.145 40.147 38.000 0.004 0.000 1.242 70 I HN 0.474 nan 8.210 nan 0.000 0.421 71 E N 5.663 125.878 120.200 0.024 0.000 2.167 71 E HA 0.580 4.932 4.350 0.004 0.000 0.284 71 E C -1.259 175.342 176.600 0.002 0.000 1.016 71 E CA -0.706 55.705 56.400 0.019 0.000 0.817 71 E CB 2.305 32.025 29.700 0.034 0.000 1.080 71 E HN 0.490 nan 8.360 nan 0.000 0.397 72 L N 3.092 124.316 121.223 0.002 0.000 2.516 72 L HA 0.268 4.610 4.340 0.004 0.000 0.267 72 L C -1.424 175.460 176.870 0.024 0.000 0.957 72 L CA -0.576 54.265 54.840 0.002 0.000 0.860 72 L CB 1.957 44.008 42.059 -0.013 0.000 1.265 72 L HN 0.345 nan 8.230 nan 0.000 0.403 73 D N 5.337 125.752 120.400 0.025 0.000 2.374 73 D HA 0.205 4.848 4.640 0.004 0.000 0.240 73 D C 0.890 177.219 176.300 0.047 0.000 1.229 73 D CA -0.064 53.955 54.000 0.031 0.000 0.895 73 D CB 0.924 41.739 40.800 0.024 0.000 1.046 73 D HN 0.672 nan 8.370 nan 0.000 0.498 74 M N 2.348 121.983 119.600 0.059 0.000 2.619 74 M HA -0.021 4.462 4.480 0.004 0.000 0.251 74 M C 1.170 177.518 176.300 0.079 0.000 1.106 74 M CA 0.639 55.992 55.300 0.090 0.000 1.086 74 M CB 0.215 32.886 32.600 0.118 0.000 1.465 74 M HN 0.073 nan 8.290 nan 0.000 0.506 75 K N 0.564 120.990 120.400 0.043 0.000 2.596 75 K HA 0.144 4.466 4.320 0.004 0.000 0.211 75 K C -0.258 176.366 176.600 0.039 0.000 1.046 75 K CA 0.143 56.450 56.287 0.033 0.000 1.202 75 K CB 0.117 32.622 32.500 0.008 0.000 0.925 75 K HN 0.047 nan 8.250 nan 0.000 0.486 76 T N 0.706 115.293 114.554 0.055 0.000 2.863 76 T HA 0.189 4.541 4.350 0.004 0.000 0.285 76 T C -2.093 172.648 174.700 0.069 0.000 1.009 76 T CA -1.883 60.247 62.100 0.050 0.000 0.989 76 T CB 2.076 70.969 68.868 0.042 0.000 1.004 76 T HN -0.174 nan 8.240 nan 0.000 0.455 77 P HA -0.062 nan 4.420 nan 0.000 0.215 77 P C 0.990 178.336 177.300 0.076 0.000 1.157 77 P CA 1.070 64.206 63.100 0.060 0.000 0.868 77 P CB 0.294 32.016 31.700 0.037 0.000 0.788 78 E N -0.917 119.319 120.200 0.059 0.000 2.208 78 E HA -0.045 4.307 4.350 0.004 0.000 0.193 78 E C 2.215 178.858 176.600 0.071 0.000 0.988 78 E CA 1.242 57.676 56.400 0.058 0.000 0.828 78 E CB -1.214 28.507 29.700 0.035 0.000 0.763 78 E HN 0.219 nan 8.360 nan 0.000 0.478 79 G N 1.206 110.052 108.800 0.076 0.000 2.408 79 G HA2 -0.268 3.695 3.960 0.004 0.000 0.217 79 G HA3 -0.268 3.695 3.960 0.004 0.000 0.217 79 G C 1.338 176.318 174.900 0.135 0.000 1.150 79 G CA 0.541 45.691 45.100 0.082 0.000 0.776 79 G HN 0.159 nan 8.290 nan 0.000 0.542 80 K N 0.339 120.861 120.400 0.204 0.000 2.217 80 K HA 0.014 4.337 4.320 0.004 0.000 0.202 80 K C 2.319 179.161 176.600 0.402 0.000 1.051 80 K CA 0.951 57.474 56.287 0.393 0.000 0.952 80 K CB -0.008 32.741 32.500 0.415 0.000 0.736 80 K HN 0.398 nan 8.250 nan 0.000 0.453 81 E N 0.748 121.089 120.200 0.235 0.000 2.072 81 E HA -0.092 4.260 4.350 0.004 0.000 0.190 81 E C 1.921 178.609 176.600 0.145 0.000 0.982 81 E CA 0.480 56.996 56.400 0.193 0.000 0.803 81 E CB 0.068 29.840 29.700 0.119 0.000 0.755 81 E HN 0.086 nan 8.360 nan 0.000 0.453 82 L N 1.015 122.298 121.223 0.099 0.000 2.081 82 L HA -0.213 4.129 4.340 0.004 0.000 0.212 82 L C 2.359 179.254 176.870 0.041 0.000 1.080 82 L CA 1.501 56.373 54.840 0.053 0.000 0.754 82 L CB -1.006 41.070 42.059 0.027 0.000 0.893 82 L HN 0.263 nan 8.230 nan 0.000 0.433 83 L N -0.537 120.709 121.223 0.038 0.000 2.012 83 L HA -0.254 4.089 4.340 0.004 0.000 0.210 83 L C 2.498 179.361 176.870 -0.012 0.000 1.073 83 L CA 1.340 56.147 54.840 -0.056 0.000 0.748 83 L CB -0.488 41.357 42.059 -0.358 0.000 0.891 83 L HN 0.308 nan 8.230 nan 0.000 0.431 84 E N -0.254 120.013 120.200 0.112 0.000 2.130 84 E HA -0.293 4.059 4.350 0.004 0.000 0.196 84 E C 2.216 178.849 176.600 0.055 0.000 0.998 84 E CA 1.358 57.832 56.400 0.124 0.000 0.806 84 E CB -0.129 29.686 29.700 0.192 0.000 0.738 84 E HN 0.586 nan 8.360 nan 0.000 0.459 85 Q N -0.313 119.517 119.800 0.050 0.000 2.167 85 Q HA -0.083 4.259 4.340 0.004 0.000 0.202 85 Q C 2.096 178.104 176.000 0.014 0.000 0.970 85 Q CA 1.084 56.904 55.803 0.029 0.000 0.855 85 Q CB -0.013 28.742 28.738 0.027 0.000 0.911 85 Q HN 0.390 nan 8.270 nan 0.000 0.438 86 M N -0.231 119.374 119.600 0.008 0.000 2.248 86 M HA -0.021 4.461 4.480 0.004 0.000 0.265 86 M C 2.058 178.361 176.300 0.006 0.000 1.079 86 M CA 0.994 56.294 55.300 -0.001 0.000 1.150 86 M CB -0.033 32.558 32.600 -0.016 0.000 1.366 86 M HN 0.139 nan 8.290 nan 0.000 0.433 87 I N 0.533 121.107 120.570 0.006 0.000 2.286 87 I HA -0.278 3.894 4.170 0.004 0.000 0.248 87 I C 2.132 178.252 176.117 0.005 0.000 1.115 87 I CA 1.350 62.656 61.300 0.009 0.000 1.392 87 I CB -0.431 37.562 38.000 -0.012 0.000 1.065 87 I HN 0.273 nan 8.210 nan 0.000 0.418 88 K N 0.791 121.191 120.400 -0.000 0.000 2.362 88 K HA -0.118 4.204 4.320 0.004 0.000 0.200 88 K C 1.658 178.256 176.600 -0.002 0.000 1.046 88 K CA 0.933 57.217 56.287 -0.004 0.000 0.952 88 K CB 0.039 32.538 32.500 -0.001 0.000 0.753 88 K HN 0.365 nan 8.250 nan 0.000 0.466 89 K N -0.245 120.155 120.400 0.001 0.000 2.354 89 K HA 0.166 4.488 4.320 0.004 0.000 0.194 89 K C 0.349 176.948 176.600 -0.000 0.000 1.038 89 K CA -0.194 56.092 56.287 -0.002 0.000 1.052 89 K CB 0.970 33.468 32.500 -0.003 0.000 0.861 89 K HN -0.016 nan 8.250 nan 0.000 0.535 90 A N 1.485 124.309 122.820 0.007 0.000 2.371 90 A HA 0.095 4.417 4.320 0.004 0.000 0.257 90 A C 0.190 177.784 177.584 0.015 0.000 1.089 90 A CA -0.240 51.805 52.037 0.014 0.000 0.794 90 A CB 0.400 19.419 19.000 0.032 0.000 1.029 90 A HN 0.068 nan 8.150 nan 0.000 0.488 91 D N -0.494 119.914 120.400 0.013 0.000 2.338 91 D HA 0.161 4.803 4.640 0.004 0.000 0.208 91 D C -0.131 176.185 176.300 0.027 0.000 0.997 91 D CA 1.212 55.219 54.000 0.012 0.000 0.880 91 D CB 1.018 41.818 40.800 -0.000 0.000 0.980 91 D HN 0.343 nan 8.370 nan 0.000 0.509 92 V N 0.741 120.673 119.914 0.031 0.000 2.924 92 V HA 0.372 4.494 4.120 0.004 0.000 0.300 92 V C -1.888 174.236 176.094 0.050 0.000 1.227 92 V CA -0.676 61.646 62.300 0.037 0.000 0.954 92 V CB 2.066 33.900 31.823 0.019 0.000 1.055 92 V HN -0.149 nan 8.190 nan 0.000 0.429 93 M N 6.053 125.689 119.600 0.060 0.000 2.294 93 M HA 0.735 5.217 4.480 0.004 0.000 0.335 93 M C -1.060 175.267 176.300 0.045 0.000 1.079 93 M CA -0.772 54.583 55.300 0.091 0.000 0.982 93 M CB 1.986 34.634 32.600 0.080 0.000 1.651 93 M HN 0.499 nan 8.290 nan 0.000 0.437 94 V N 2.346 122.305 119.914 0.076 0.000 2.680 94 V HA 0.751 4.873 4.120 0.004 0.000 0.309 94 V C -0.830 175.256 176.094 -0.013 0.000 1.052 94 V CA -0.577 61.730 62.300 0.010 0.000 0.908 94 V CB 1.994 33.818 31.823 0.002 0.000 1.001 94 V HN 0.926 nan 8.190 nan 0.000 0.431 95 E N 2.401 122.535 120.200 -0.110 0.000 2.388 95 E HA 0.499 4.851 4.350 0.004 0.000 0.280 95 E C -0.883 175.587 176.600 -0.217 0.000 1.019 95 E CA -0.717 55.526 56.400 -0.261 0.000 0.806 95 E CB 1.383 30.853 29.700 -0.383 0.000 1.246 95 E HN 0.344 nan 8.360 nan 0.000 0.443 96 N N 0.758 119.284 118.700 -0.289 0.000 2.831 96 N HA 0.432 5.174 4.740 0.004 0.000 0.233 96 N C 0.150 175.695 175.510 0.058 0.000 1.031 96 N CA 0.397 53.409 53.050 -0.062 0.000 1.198 96 N CB -0.272 38.264 38.487 0.082 0.000 1.595 96 N HN 0.465 nan 8.380 nan 0.000 0.588 97 F N -0.071 119.933 119.950 0.090 0.000 2.455 97 F HA -0.356 4.173 4.527 0.003 0.000 0.665 97 F C 1.075 176.913 175.800 0.063 0.000 0.636 97 F CA 1.224 59.245 58.000 0.035 0.000 1.050 97 F CB -1.340 37.641 39.000 -0.033 0.000 1.479 97 F HN 0.440 nan 8.300 nan 0.000 0.258 98 G N -2.549 106.412 108.800 0.267 0.000 2.550 98 G HA2 0.491 4.453 3.960 0.004 0.000 0.293 98 G HA3 0.491 4.453 3.960 0.004 0.000 0.293 98 G C -2.639 172.329 174.900 0.113 0.000 1.402 98 G CA -0.202 44.984 45.100 0.143 0.000 0.784 98 G HN 0.006 nan 8.290 nan 0.000 0.482 99 P HA 0.019 nan 4.420 nan 0.000 0.215 99 P C 1.342 178.691 177.300 0.081 0.000 1.163 99 P CA 2.260 65.411 63.100 0.085 0.000 0.894 99 P CB 0.238 31.999 31.700 0.102 0.000 0.791 100 G N -2.430 106.417 108.800 0.080 0.000 4.379 100 G HA2 0.384 4.346 3.960 0.004 0.000 0.290 100 G HA3 0.384 4.346 3.960 0.004 0.000 0.290 100 G C 1.010 175.949 174.900 0.065 0.000 1.065 100 G CA 0.485 45.628 45.100 0.072 0.000 0.833 100 G HN 0.273 nan 8.290 nan 0.000 0.512 101 A N 0.356 123.221 122.820 0.076 0.000 1.873 101 A HA 0.083 4.405 4.320 0.004 0.000 0.215 101 A C 2.138 179.738 177.584 0.027 0.000 1.186 101 A CA 0.928 52.978 52.037 0.023 0.000 0.616 101 A CB -0.350 18.651 19.000 0.001 0.000 0.823 101 A HN 0.409 nan 8.150 nan 0.000 0.442 102 L N -0.510 120.785 121.223 0.121 0.000 2.083 102 L HA -0.178 4.165 4.340 0.004 0.000 0.209 102 L C 1.860 178.804 176.870 0.123 0.000 1.083 102 L CA 1.590 56.508 54.840 0.130 0.000 0.752 102 L CB -0.464 41.669 42.059 0.124 0.000 0.899 102 L HN 0.415 nan 8.230 nan 0.000 0.433 103 D N -0.209 120.253 120.400 0.103 0.000 2.117 103 D HA -0.170 4.472 4.640 0.004 0.000 0.198 103 D C 2.172 178.513 176.300 0.067 0.000 0.982 103 D CA 1.040 55.097 54.000 0.096 0.000 0.828 103 D CB -0.106 40.741 40.800 0.080 0.000 0.967 103 D HN 0.353 nan 8.370 nan 0.000 0.464 104 R N 0.128 120.656 120.500 0.047 0.000 2.152 104 R HA 0.039 4.381 4.340 0.004 0.000 0.232 104 R C 2.163 178.481 176.300 0.030 0.000 1.117 104 R CA 0.573 56.687 56.100 0.024 0.000 0.981 104 R CB -0.193 30.112 30.300 0.009 0.000 0.870 104 R HN 0.236 nan 8.270 nan 0.000 0.451 105 M N -0.427 119.212 119.600 0.065 0.000 2.659 105 M HA 0.052 4.534 4.480 0.004 0.000 0.243 105 M C 1.075 177.456 176.300 0.136 0.000 1.111 105 M CA 0.908 56.277 55.300 0.115 0.000 1.070 105 M CB 0.495 33.194 32.600 0.166 0.000 1.525 105 M HN 0.518 nan 8.290 nan 0.000 0.517 106 G N 0.292 109.128 108.800 0.061 0.000 2.217 106 G HA2 -0.271 3.691 3.960 0.004 0.000 0.246 106 G HA3 -0.271 3.691 3.960 0.004 0.000 0.246 106 G C 0.020 174.864 174.900 -0.094 0.000 0.990 106 G CA -0.469 44.589 45.100 -0.070 0.000 0.627 106 G HN 0.412 nan 8.290 nan 0.000 0.522 107 F N 3.413 123.453 119.950 0.151 0.000 2.451 107 F HA 0.488 5.017 4.527 0.003 0.000 0.356 107 F C 1.352 177.246 175.800 0.157 0.000 1.178 107 F CA 0.409 58.538 58.000 0.214 0.000 1.210 107 F CB 0.605 39.666 39.000 0.101 0.000 1.504 107 F HN 0.204 nan 8.300 nan 0.000 0.598 108 T N -1.414 113.302 114.554 0.270 0.000 2.934 108 T HA 0.024 4.376 4.350 0.004 0.000 0.283 108 T C 1.173 176.054 174.700 0.302 0.000 1.005 108 T CA -0.792 61.451 62.100 0.238 0.000 1.041 108 T CB 1.080 70.043 68.868 0.157 0.000 1.042 108 T HN 0.735 nan 8.240 nan 0.000 0.505 109 W N 1.582 122.929 121.300 0.077 0.000 2.290 109 W HA -0.296 4.367 4.660 0.004 0.000 0.318 109 W C 1.419 177.977 176.519 0.065 0.000 1.248 109 W CA 1.922 59.301 57.345 0.057 0.000 1.263 109 W CB -0.051 29.433 29.460 0.039 0.000 1.147 109 W HN 0.867 nan 8.180 nan 0.000 0.494 110 E N -0.285 119.903 120.200 -0.021 0.000 2.058 110 E HA -0.299 4.053 4.350 0.004 0.000 0.194 110 E C 1.789 178.339 176.600 -0.083 0.000 0.997 110 E CA 2.038 58.340 56.400 -0.162 0.000 0.801 110 E CB -1.316 28.363 29.700 -0.035 0.000 0.746 110 E HN 0.375 nan 8.360 nan 0.000 0.450 111 Y N 0.902 121.138 120.300 -0.106 0.000 2.224 111 Y HA -0.117 4.435 4.550 0.003 0.000 0.289 111 Y C 1.808 177.674 175.900 -0.057 0.000 1.146 111 Y CA 0.998 59.041 58.100 -0.094 0.000 1.182 111 Y CB -0.309 38.081 38.460 -0.118 0.000 0.983 111 Y HN 0.003 nan 8.280 nan 0.000 0.524 112 I N 0.006 120.521 120.570 -0.092 0.000 2.179 112 I HA -0.371 3.802 4.170 0.004 0.000 0.242 112 I C 2.379 178.360 176.117 -0.227 0.000 1.088 112 I CA 1.666 62.890 61.300 -0.127 0.000 1.357 112 I CB -0.515 37.553 38.000 0.112 0.000 1.051 112 I HN 0.262 nan 8.210 nan 0.000 0.409 113 Q N 0.343 119.887 119.800 -0.427 0.000 2.135 113 Q HA -0.286 4.056 4.340 0.004 0.000 0.204 113 Q C 2.085 177.935 176.000 -0.249 0.000 0.981 113 Q CA 1.688 57.213 55.803 -0.463 0.000 0.856 113 Q CB -0.259 28.048 28.738 -0.718 0.000 0.902 113 Q HN 0.525 nan 8.270 nan 0.000 0.425 114 E N 0.589 120.669 120.200 -0.200 0.000 2.204 114 E HA -0.148 4.205 4.350 0.004 0.000 0.194 114 E C 1.783 178.322 176.600 -0.101 0.000 0.989 114 E CA 0.483 56.820 56.400 -0.105 0.000 0.824 114 E CB 0.140 29.834 29.700 -0.011 0.000 0.756 114 E HN 0.312 nan 8.360 nan 0.000 0.477 115 L N 0.011 121.131 121.223 -0.172 0.000 2.127 115 L HA 0.044 4.386 4.340 0.004 0.000 0.203 115 L C 1.036 177.852 176.870 -0.091 0.000 1.080 115 L CA 0.387 55.134 54.840 -0.155 0.000 0.768 115 L CB 0.269 42.174 42.059 -0.256 0.000 0.924 115 L HN 0.021 nan 8.230 nan 0.000 0.444 116 N N -1.050 117.595 118.700 -0.092 0.000 2.653 116 N HA 0.176 4.918 4.740 0.004 0.000 0.261 116 N C -2.308 173.167 175.510 -0.058 0.000 1.216 116 N CA -1.315 51.703 53.050 -0.054 0.000 0.784 116 N CB 1.556 40.028 38.487 -0.025 0.000 1.327 116 N HN -0.251 nan 8.380 nan 0.000 0.539 117 P HA -0.012 nan 4.420 nan 0.000 0.223 117 P C 1.029 178.317 177.300 -0.019 0.000 1.144 117 P CA 0.926 63.988 63.100 -0.063 0.000 0.783 117 P CB 0.412 32.081 31.700 -0.052 0.000 0.771 118 R N -1.207 119.291 120.500 -0.005 0.000 2.237 118 R HA 0.124 4.466 4.340 0.004 0.000 0.195 118 R C 0.568 176.896 176.300 0.047 0.000 0.956 118 R CA -0.069 56.039 56.100 0.013 0.000 1.029 118 R CB -0.149 30.146 30.300 -0.009 0.000 0.972 118 R HN 0.100 nan 8.270 nan 0.000 0.493 119 V N 1.851 121.801 119.914 0.061 0.000 2.843 119 V HA 0.098 4.221 4.120 0.004 0.000 0.305 119 V C 0.020 176.223 176.094 0.182 0.000 1.065 119 V CA 0.296 62.655 62.300 0.098 0.000 1.116 119 V CB 0.705 32.584 31.823 0.093 0.000 0.968 119 V HN 0.046 nan 8.190 nan 0.000 0.487 120 I N 6.302 126.951 120.570 0.133 0.000 2.404 120 I HA 0.371 4.543 4.170 0.004 0.000 0.293 120 I C -0.749 175.402 176.117 0.057 0.000 0.992 120 I CA -0.700 60.663 61.300 0.105 0.000 1.149 120 I CB 1.715 39.739 38.000 0.041 0.000 1.315 120 I HN 0.457 nan 8.210 nan 0.000 0.446 121 L N 6.955 128.147 121.223 -0.052 0.000 2.280 121 L HA 0.761 5.104 4.340 0.004 0.000 0.287 121 L C -0.334 176.431 176.870 -0.174 0.000 1.023 121 L CA -0.105 54.672 54.840 -0.105 0.000 0.819 121 L CB 1.053 43.020 42.059 -0.154 0.000 1.212 121 L HN 0.672 nan 8.230 nan 0.000 0.420 122 A N 3.665 126.424 122.820 -0.101 0.000 2.342 122 A HA 0.909 5.231 4.320 0.004 0.000 0.323 122 A C -0.667 176.865 177.584 -0.087 0.000 1.125 122 A CA -0.424 51.557 52.037 -0.094 0.000 0.785 122 A CB 1.069 20.035 19.000 -0.057 0.000 1.221 122 A HN 0.713 nan 8.150 nan 0.000 0.463 123 S N 0.143 115.791 115.700 -0.086 0.000 2.569 123 S HA 0.646 5.119 4.470 0.004 0.000 0.280 123 S C -0.961 173.606 174.600 -0.055 0.000 1.111 123 S CA -0.576 57.581 58.200 -0.073 0.000 0.887 123 S CB 1.873 65.030 63.200 -0.071 0.000 1.095 123 S HN 0.672 nan 8.310 nan 0.000 0.476 124 V N 2.644 122.528 119.914 -0.049 0.000 2.417 124 V HA 0.516 4.638 4.120 0.004 0.000 0.291 124 V C -0.340 175.728 176.094 -0.043 0.000 1.024 124 V CA -0.536 61.736 62.300 -0.047 0.000 0.861 124 V CB 1.458 33.253 31.823 -0.046 0.000 0.985 124 V HN 0.803 nan 8.190 nan 0.000 0.436 125 K N 2.485 122.855 120.400 -0.051 0.000 2.352 125 K HA 0.636 4.958 4.320 0.004 0.000 0.240 125 K C 1.137 177.679 176.600 -0.096 0.000 1.017 125 K CA -0.421 55.842 56.287 -0.041 0.000 0.851 125 K CB 1.888 34.383 32.500 -0.008 0.000 1.261 125 K HN 0.579 nan 8.250 nan 0.000 0.451 126 G N 0.047 108.793 108.800 -0.090 0.000 2.395 126 G HA2 -0.032 3.930 3.960 0.004 0.000 0.214 126 G HA3 -0.032 3.930 3.960 0.004 0.000 0.214 126 G C -0.317 174.290 174.900 -0.490 0.000 1.177 126 G CA 1.016 45.969 45.100 -0.245 0.000 0.794 126 G HN 0.411 nan 8.290 nan 0.000 0.532 127 Y N -0.568 119.646 120.300 -0.143 0.000 2.512 127 Y HA 0.653 5.205 4.550 0.003 0.000 0.348 127 Y C 0.410 176.257 175.900 -0.087 0.000 0.990 127 Y CA -1.377 56.593 58.100 -0.217 0.000 1.033 127 Y CB 1.724 39.953 38.460 -0.386 0.000 1.259 127 Y HN 0.218 nan 8.280 nan 0.000 0.461 128 A N 1.466 124.348 122.820 0.104 0.000 2.531 128 A HA 0.078 4.400 4.320 0.004 0.000 0.236 128 A C 0.274 177.951 177.584 0.156 0.000 1.062 128 A CA -0.354 51.751 52.037 0.114 0.000 0.760 128 A CB -0.057 19.018 19.000 0.124 0.000 0.995 128 A HN 0.810 nan 8.150 nan 0.000 0.501 129 E N 1.035 121.293 120.200 0.097 0.000 2.406 129 E HA 0.318 4.671 4.350 0.004 0.000 0.258 129 E C 1.055 177.712 176.600 0.095 0.000 1.043 129 E CA 0.934 57.388 56.400 0.090 0.000 0.929 129 E CB -0.243 29.487 29.700 0.050 0.000 0.969 129 E HN 1.369 nan 8.360 nan 0.000 0.462 130 G N 3.903 112.767 108.800 0.106 0.000 2.192 130 G HA2 -0.203 3.759 3.960 0.004 0.000 0.193 130 G HA3 -0.203 3.759 3.960 0.004 0.000 0.193 130 G C -0.144 174.808 174.900 0.086 0.000 0.999 130 G CA -0.105 45.041 45.100 0.076 0.000 0.659 130 G HN 0.706 nan 8.290 nan 0.000 0.503 131 H N 0.628 119.728 119.070 0.050 0.000 2.481 131 H HA 0.651 5.208 4.556 0.003 0.000 0.339 131 H C 1.616 176.949 175.328 0.007 0.000 1.131 131 H CA 0.427 56.499 56.048 0.041 0.000 1.301 131 H CB 1.708 31.527 29.762 0.095 0.000 1.476 131 H HN 0.203 nan 8.280 nan 0.000 0.529 132 A N 4.004 126.844 122.820 0.033 0.000 1.948 132 A HA -0.215 4.107 4.320 0.004 0.000 0.220 132 A C 1.234 178.911 177.584 0.154 0.000 1.177 132 A CA 1.508 53.583 52.037 0.064 0.000 0.636 132 A CB -0.141 18.853 19.000 -0.010 0.000 0.815 132 A HN 0.735 nan 8.150 nan 0.000 0.449 133 N N -0.184 118.551 118.700 0.058 0.000 2.455 133 N HA 0.067 4.809 4.740 0.004 0.000 0.258 133 N C 0.631 176.057 175.510 -0.140 0.000 1.158 133 N CA 0.112 52.964 53.050 -0.330 0.000 0.893 133 N CB 0.430 38.176 38.487 -1.235 0.000 1.173 133 N HN 0.720 nan 8.380 nan 0.000 0.503 134 E N 0.707 121.032 120.200 0.209 0.000 2.515 134 E HA -0.163 4.189 4.350 0.004 0.000 0.201 134 E C 0.966 177.708 176.600 0.238 0.000 1.071 134 E CA 0.848 57.378 56.400 0.216 0.000 0.880 134 E CB 0.177 29.988 29.700 0.184 0.000 0.828 134 E HN 0.484 nan 8.360 nan 0.000 0.540 135 H N -1.292 117.793 119.070 0.024 0.000 2.729 135 H HA 0.171 4.729 4.556 0.003 0.000 0.263 135 H C 0.719 176.074 175.328 0.045 0.000 0.961 135 H CA -0.346 55.721 56.048 0.032 0.000 1.217 135 H CB -0.492 29.279 29.762 0.015 0.000 1.447 135 H HN 0.017 nan 8.280 nan 0.000 0.496 136 L N 2.374 123.405 121.223 -0.320 0.000 2.485 136 L HA 0.127 4.469 4.340 0.004 0.000 0.275 136 L C 0.386 177.249 176.870 -0.010 0.000 1.207 136 L CA 0.138 54.872 54.840 -0.177 0.000 0.855 136 L CB 0.619 42.560 42.059 -0.196 0.000 1.114 136 L HN -0.014 nan 8.230 nan 0.000 0.485 137 K N 2.253 122.642 120.400 -0.019 0.000 2.249 137 K HA 0.513 4.835 4.320 0.004 0.000 0.280 137 K C -0.863 175.696 176.600 -0.069 0.000 1.033 137 K CA -0.429 55.829 56.287 -0.048 0.000 0.946 137 K CB 1.597 34.067 32.500 -0.050 0.000 1.005 137 K HN 0.283 nan 8.250 nan 0.000 0.469 138 V N 3.745 123.568 119.914 -0.151 0.000 2.709 138 V HA 0.340 4.462 4.120 0.004 0.000 0.308 138 V C -1.168 174.790 176.094 -0.228 0.000 1.062 138 V CA -0.975 61.247 62.300 -0.130 0.000 0.901 138 V CB 1.215 32.965 31.823 -0.121 0.000 1.003 138 V HN 0.636 nan 8.190 nan 0.000 0.425 139 Y N 0.815 121.112 120.300 -0.005 0.000 2.567 139 Y HA 0.374 4.926 4.550 0.003 0.000 0.333 139 Y C 1.380 177.268 175.900 -0.019 0.000 1.106 139 Y CA -0.346 57.756 58.100 0.004 0.000 1.157 139 Y CB 1.477 39.963 38.460 0.044 0.000 1.277 139 Y HN 0.771 nan 8.280 nan 0.000 0.490 140 E N 1.117 121.427 120.200 0.184 0.000 2.110 140 E HA -0.355 3.997 4.350 0.004 0.000 0.225 140 E C 1.316 177.941 176.600 0.042 0.000 1.063 140 E CA 2.674 59.116 56.400 0.071 0.000 0.906 140 E CB -0.286 29.448 29.700 0.057 0.000 0.795 140 E HN 0.710 nan 8.360 nan 0.000 0.479 141 N N -0.586 118.147 118.700 0.056 0.000 2.223 141 N HA -0.113 4.630 4.740 0.004 0.000 0.185 141 N C 1.818 177.346 175.510 0.031 0.000 1.016 141 N CA 1.276 54.346 53.050 0.033 0.000 0.863 141 N CB -0.298 38.207 38.487 0.031 0.000 0.983 141 N HN 0.124 nan 8.380 nan 0.000 0.429 142 V N 1.176 121.121 119.914 0.052 0.000 2.427 142 V HA -0.137 3.985 4.120 0.004 0.000 0.248 142 V C 2.328 178.415 176.094 -0.013 0.000 1.051 142 V CA 1.605 63.930 62.300 0.041 0.000 1.048 142 V CB -0.819 31.049 31.823 0.074 0.000 0.666 142 V HN 0.280 nan 8.190 nan 0.000 0.456 143 A N -0.965 121.825 122.820 -0.051 0.000 1.898 143 A HA -0.267 4.055 4.320 0.004 0.000 0.216 143 A C 2.174 179.707 177.584 -0.086 0.000 1.181 143 A CA 1.732 53.694 52.037 -0.126 0.000 0.620 143 A CB -0.460 18.459 19.000 -0.135 0.000 0.819 143 A HN 0.583 nan 8.150 nan 0.000 0.442 144 Q N -1.063 118.711 119.800 -0.044 0.000 2.170 144 Q HA -0.193 4.149 4.340 0.004 0.000 0.203 144 Q C 2.258 178.249 176.000 -0.014 0.000 0.976 144 Q CA 1.646 57.431 55.803 -0.029 0.000 0.858 144 Q CB -0.399 28.330 28.738 -0.015 0.000 0.907 144 Q HN 0.783 nan 8.270 nan 0.000 0.433 145 C N -0.134 119.165 119.300 -0.002 0.000 2.466 145 C HA -0.073 4.389 4.460 0.004 0.000 0.278 145 C C 3.088 178.093 174.990 0.024 0.000 1.288 145 C CA 1.027 60.056 59.018 0.018 0.000 1.722 145 C CB -0.894 26.865 27.740 0.032 0.000 2.017 145 C HN 0.644 nan 8.230 nan 0.000 0.488 146 S N 0.935 116.640 115.700 0.010 0.000 2.428 146 S HA -0.006 4.466 4.470 0.004 0.000 0.230 146 S C 1.787 176.392 174.600 0.008 0.000 1.014 146 S CA 1.558 59.777 58.200 0.031 0.000 0.957 146 S CB -0.587 62.604 63.200 -0.016 0.000 0.784 146 S HN 0.595 nan 8.310 nan 0.000 0.499 147 G N -0.159 108.622 108.800 -0.031 0.000 2.985 147 G HA2 0.436 4.398 3.960 0.004 0.000 0.209 147 G HA3 0.436 4.398 3.960 0.004 0.000 0.209 147 G C 1.063 175.963 174.900 0.000 0.000 1.165 147 G CA 0.067 45.150 45.100 -0.029 0.000 0.776 147 G HN 1.373 nan 8.290 nan 0.000 0.541 148 G N -0.781 108.028 108.800 0.015 0.000 2.194 148 G HA2 -0.071 3.891 3.960 0.004 0.000 0.236 148 G HA3 -0.071 3.891 3.960 0.004 0.000 0.236 148 G C 1.390 176.304 174.900 0.025 0.000 0.987 148 G CA 1.000 46.117 45.100 0.028 0.000 0.635 148 G HN 1.081 nan 8.290 nan 0.000 0.520 149 A N 0.611 123.437 122.820 0.010 0.000 1.898 149 A HA 0.470 4.792 4.320 0.004 0.000 0.216 149 A C 2.832 180.423 177.584 0.012 0.000 1.181 149 A CA 2.786 54.827 52.037 0.006 0.000 0.620 149 A CB -0.903 18.091 19.000 -0.009 0.000 0.819 149 A HN 1.767 nan 8.150 nan 0.000 0.442 150 A N 0.011 122.839 122.820 0.013 0.000 1.877 150 A HA 0.137 4.459 4.320 0.004 0.000 0.216 150 A C 2.501 180.103 177.584 0.030 0.000 1.186 150 A CA 2.168 54.216 52.037 0.018 0.000 0.620 150 A CB -1.101 17.911 19.000 0.020 0.000 0.822 150 A HN 1.125 nan 8.150 nan 0.000 0.443 151 A N -0.577 122.266 122.820 0.039 0.000 2.019 151 A HA -0.049 4.273 4.320 0.004 0.000 0.219 151 A C 2.050 179.674 177.584 0.067 0.000 1.164 151 A CA 2.213 54.282 52.037 0.053 0.000 0.644 151 A CB -0.960 18.073 19.000 0.055 0.000 0.805 151 A HN 0.878 nan 8.150 nan 0.000 0.449 152 T N -3.991 110.600 114.554 0.062 0.000 3.174 152 T HA 0.343 4.695 4.350 0.004 0.000 0.269 152 T C 0.092 174.821 174.700 0.048 0.000 1.017 152 T CA 0.167 62.317 62.100 0.083 0.000 0.899 152 T CB -0.019 68.906 68.868 0.096 0.000 1.077 152 T HN 0.071 nan 8.240 nan 0.000 0.552 153 T N 1.429 115.995 114.554 0.020 0.000 2.812 153 T HA 0.715 5.067 4.350 0.004 0.000 0.282 153 T C 0.378 175.062 174.700 -0.026 0.000 0.990 153 T CA 0.126 62.214 62.100 -0.020 0.000 0.960 153 T CB 1.351 70.206 68.868 -0.021 0.000 0.948 153 T HN 0.796 nan 8.240 nan 0.000 0.438 154 G N 2.412 111.160 108.800 -0.087 0.000 2.342 154 G HA2 0.091 4.053 3.960 0.004 0.000 0.220 154 G HA3 0.091 4.053 3.960 0.004 0.000 0.220 154 G C -1.674 173.090 174.900 -0.227 0.000 1.243 154 G CA -0.983 44.084 45.100 -0.055 0.000 1.083 154 G HN 0.538 nan 8.290 nan 0.000 0.500 155 F N 0.541 120.377 119.950 -0.189 0.000 2.507 155 F HA 0.549 5.077 4.527 0.002 0.000 0.327 155 F C 1.458 177.079 175.800 -0.298 0.000 1.068 155 F CA 0.068 57.815 58.000 -0.421 0.000 0.965 155 F CB 1.321 39.887 39.000 -0.723 0.000 1.192 155 F HN 0.768 nan 8.300 nan 0.000 0.476 156 W N 0.058 121.502 121.300 0.240 0.000 2.350 156 W HA -0.126 4.536 4.660 0.003 0.000 0.289 156 W C 0.997 177.600 176.519 0.140 0.000 1.215 156 W CA 1.223 58.660 57.345 0.152 0.000 1.236 156 W CB -0.935 28.598 29.460 0.123 0.000 1.130 156 W HN 0.424 nan 8.180 nan 0.000 0.541 157 D N -0.321 119.971 120.400 -0.179 0.000 2.358 157 D HA 0.304 4.946 4.640 0.004 0.000 0.224 157 D C 0.808 177.088 176.300 -0.033 0.000 1.123 157 D CA 0.253 54.257 54.000 0.007 0.000 0.833 157 D CB -0.296 40.518 40.800 0.024 0.000 0.946 157 D HN 0.193 nan 8.370 nan 0.000 0.505 158 G N 0.169 108.953 108.800 -0.027 0.000 3.140 158 G HA2 0.640 4.603 3.960 0.004 0.000 0.271 158 G HA3 0.640 4.603 3.960 0.004 0.000 0.271 158 G C -2.948 171.968 174.900 0.026 0.000 1.370 158 G CA -1.404 43.691 45.100 -0.008 0.000 1.014 158 G HN -0.024 nan 8.290 nan 0.000 0.541 159 P HA 0.453 nan 4.420 nan 0.000 0.283 159 P C -2.896 174.425 177.300 0.034 0.000 1.278 159 P CA -1.825 61.293 63.100 0.030 0.000 0.834 159 P CB 1.398 33.111 31.700 0.021 0.000 1.150 160 P HA 0.128 nan 4.420 nan 0.000 0.265 160 P C -0.472 176.843 177.300 0.024 0.000 1.193 160 P CA 0.814 63.934 63.100 0.034 0.000 0.765 160 P CB -0.018 31.703 31.700 0.034 0.000 0.823 161 T N 1.974 116.539 114.554 0.019 0.000 2.807 161 T HA 0.416 4.768 4.350 0.004 0.000 0.279 161 T C 0.050 174.751 174.700 0.002 0.000 0.993 161 T CA -0.658 61.449 62.100 0.010 0.000 0.970 161 T CB 0.917 69.792 68.868 0.012 0.000 0.950 161 T HN 0.234 nan 8.240 nan 0.000 0.441 162 V N 1.303 121.216 119.914 -0.000 0.000 2.834 162 V HA 0.719 4.841 4.120 0.004 0.000 0.301 162 V C 0.559 176.644 176.094 -0.015 0.000 1.066 162 V CA -0.737 61.560 62.300 -0.005 0.000 1.052 162 V CB 1.399 33.220 31.823 -0.002 0.000 1.021 162 V HN 0.849 nan 8.190 nan 0.000 0.480 163 S N 2.431 118.119 115.700 -0.020 0.000 2.585 163 S HA 0.562 5.034 4.470 0.004 0.000 0.277 163 S C 1.326 175.909 174.600 -0.029 0.000 1.241 163 S CA 0.028 58.211 58.200 -0.029 0.000 1.041 163 S CB 1.094 64.275 63.200 -0.032 0.000 0.987 163 S HN 1.429 nan 8.310 nan 0.000 0.512 164 G N 2.556 111.335 108.800 -0.035 0.000 2.443 164 G HA2 0.191 4.153 3.960 0.004 0.000 0.219 164 G HA3 0.191 4.153 3.960 0.004 0.000 0.219 164 G C 0.639 175.518 174.900 -0.034 0.000 1.131 164 G CA 0.536 45.615 45.100 -0.035 0.000 0.775 164 G HN 1.110 nan 8.290 nan 0.000 0.547 165 A N 0.150 122.951 122.820 -0.032 0.000 2.407 165 A HA 0.624 4.946 4.320 0.004 0.000 0.248 165 A C 0.912 178.488 177.584 -0.015 0.000 1.082 165 A CA 0.342 52.365 52.037 -0.023 0.000 0.785 165 A CB 0.479 19.464 19.000 -0.025 0.000 1.020 165 A HN 0.959 nan 8.150 nan 0.000 0.489 166 A N 2.555 125.375 122.820 0.000 0.000 3.037 166 A HA 0.410 4.733 4.320 0.004 0.000 0.272 166 A C 1.025 178.612 177.584 0.005 0.000 1.723 166 A CA -0.330 51.711 52.037 0.006 0.000 1.413 166 A CB -0.929 18.092 19.000 0.035 0.000 1.112 166 A HN 0.843 nan 8.150 nan 0.000 0.606 167 L N 0.584 121.801 121.223 -0.009 0.000 2.083 167 L HA -0.155 4.187 4.340 0.004 0.000 0.209 167 L C 2.564 179.412 176.870 -0.038 0.000 1.083 167 L CA 1.631 56.460 54.840 -0.018 0.000 0.752 167 L CB -0.228 41.816 42.059 -0.026 0.000 0.899 167 L HN 0.664 nan 8.230 nan 0.000 0.433 168 G N -1.289 107.487 108.800 -0.040 0.000 2.510 168 G HA2 -0.104 3.859 3.960 0.004 0.000 0.212 168 G HA3 -0.104 3.859 3.960 0.004 0.000 0.212 168 G C 0.904 175.772 174.900 -0.053 0.000 1.151 168 G CA 0.193 45.255 45.100 -0.063 0.000 0.817 168 G HN 0.225 nan 8.290 nan 0.000 0.534 169 D N 0.863 121.247 120.400 -0.027 0.000 2.188 169 D HA 0.049 4.691 4.640 0.004 0.000 0.239 169 D C 2.821 179.128 176.300 0.011 0.000 1.059 169 D CA 1.045 55.030 54.000 -0.026 0.000 0.931 169 D CB -0.629 40.146 40.800 -0.041 0.000 1.011 169 D HN 0.083 nan 8.370 nan 0.000 0.424 170 S N 0.688 116.423 115.700 0.057 0.000 2.387 170 S HA -0.224 4.248 4.470 0.004 0.000 0.230 170 S C 1.679 176.335 174.600 0.094 0.000 1.035 170 S CA 1.456 59.725 58.200 0.115 0.000 1.014 170 S CB -0.476 62.823 63.200 0.165 0.000 0.836 170 S HN 0.257 nan 8.310 nan 0.000 0.466 171 N N 1.329 120.074 118.700 0.076 0.000 2.104 171 N HA -0.083 4.660 4.740 0.004 0.000 0.190 171 N C 1.648 177.251 175.510 0.155 0.000 1.024 171 N CA 1.848 54.969 53.050 0.118 0.000 0.853 171 N CB -0.445 38.077 38.487 0.059 0.000 1.008 171 N HN 0.216 nan 8.380 nan 0.000 0.424 172 S N -0.933 114.787 115.700 0.033 0.000 2.368 172 S HA -0.016 4.456 4.470 0.004 0.000 0.225 172 S C 1.903 176.545 174.600 0.070 0.000 1.030 172 S CA 1.117 59.319 58.200 0.002 0.000 0.999 172 S CB -0.953 62.214 63.200 -0.054 0.000 0.844 172 S HN 0.642 nan 8.310 nan 0.000 0.459 173 G N 2.088 110.926 108.800 0.064 0.000 2.459 173 G HA2 -0.207 3.755 3.960 0.004 0.000 0.217 173 G HA3 -0.207 3.755 3.960 0.004 0.000 0.217 173 G C 1.359 176.310 174.900 0.084 0.000 1.183 173 G CA 1.013 46.150 45.100 0.062 0.000 0.776 173 G HN 0.312 nan 8.290 nan 0.000 0.552 174 M N 0.161 119.829 119.600 0.113 0.000 2.159 174 M HA -0.033 4.449 4.480 0.004 0.000 0.263 174 M C 2.203 178.539 176.300 0.059 0.000 1.063 174 M CA 1.246 56.605 55.300 0.098 0.000 1.110 174 M CB -1.365 31.297 32.600 0.104 0.000 1.374 174 M HN 0.307 nan 8.290 nan 0.000 0.411 175 H N -0.117 118.963 119.070 0.017 0.000 2.353 175 H HA -0.102 4.456 4.556 0.004 0.000 0.300 175 H C 1.840 177.163 175.328 -0.007 0.000 1.090 175 H CA 1.456 57.506 56.048 0.003 0.000 1.327 175 H CB -0.289 29.468 29.762 -0.007 0.000 1.383 175 H HN 0.174 nan 8.280 nan 0.000 0.508 176 L N -0.106 121.183 121.223 0.110 0.000 2.131 176 L HA -0.133 4.209 4.340 0.004 0.000 0.210 176 L C 2.213 179.092 176.870 0.015 0.000 1.092 176 L CA 1.456 56.321 54.840 0.042 0.000 0.759 176 L CB -0.554 41.517 42.059 0.019 0.000 0.903 176 L HN 0.317 nan 8.230 nan 0.000 0.435 177 M N -1.164 118.446 119.600 0.017 0.000 2.117 177 M HA -0.235 4.248 4.480 0.004 0.000 0.262 177 M C 2.166 178.451 176.300 -0.025 0.000 1.065 177 M CA 1.920 57.219 55.300 -0.003 0.000 1.114 177 M CB -0.153 32.454 32.600 0.012 0.000 1.361 177 M HN 0.305 nan 8.290 nan 0.000 0.408 178 I N -0.484 120.065 120.570 -0.035 0.000 2.264 178 I HA -0.230 3.942 4.170 0.004 0.000 0.248 178 I C 2.428 178.526 176.117 -0.032 0.000 1.111 178 I CA 1.388 62.657 61.300 -0.053 0.000 1.382 178 I CB -0.969 36.984 38.000 -0.079 0.000 1.060 178 I HN 0.443 nan 8.210 nan 0.000 0.418 179 G N 1.107 109.897 108.800 -0.016 0.000 2.402 179 G HA2 -0.170 3.792 3.960 0.004 0.000 0.216 179 G HA3 -0.170 3.792 3.960 0.004 0.000 0.216 179 G C 1.690 176.577 174.900 -0.022 0.000 1.162 179 G CA 0.510 45.600 45.100 -0.016 0.000 0.777 179 G HN 0.293 nan 8.290 nan 0.000 0.539 180 I N 0.446 121.003 120.570 -0.022 0.000 2.179 180 I HA -0.144 4.028 4.170 0.004 0.000 0.242 180 I C 2.714 178.822 176.117 -0.014 0.000 1.088 180 I CA 0.826 62.114 61.300 -0.020 0.000 1.357 180 I CB -0.249 37.740 38.000 -0.018 0.000 1.051 180 I HN 0.119 nan 8.210 nan 0.000 0.409 181 L N 0.459 121.668 121.223 -0.023 0.000 2.131 181 L HA -0.184 4.158 4.340 0.004 0.000 0.210 181 L C 2.843 179.703 176.870 -0.017 0.000 1.092 181 L CA 1.138 55.962 54.840 -0.026 0.000 0.759 181 L CB -0.753 41.276 42.059 -0.051 0.000 0.903 181 L HN 0.252 nan 8.230 nan 0.000 0.435 182 A N 0.233 123.041 122.820 -0.019 0.000 1.902 182 A HA -0.155 4.167 4.320 0.004 0.000 0.217 182 A C 2.572 180.158 177.584 0.004 0.000 1.181 182 A CA 1.684 53.714 52.037 -0.012 0.000 0.623 182 A CB -0.636 18.355 19.000 -0.015 0.000 0.818 182 A HN 0.386 nan 8.150 nan 0.000 0.443 183 A N -0.164 122.658 122.820 0.004 0.000 1.877 183 A HA -0.069 4.253 4.320 0.004 0.000 0.216 183 A C 2.170 179.780 177.584 0.043 0.000 1.186 183 A CA 1.526 53.573 52.037 0.017 0.000 0.620 183 A CB -0.661 18.341 19.000 0.003 0.000 0.822 183 A HN 0.476 nan 8.150 nan 0.000 0.443 184 L N -0.950 120.300 121.223 0.045 0.000 2.042 184 L HA -0.217 4.125 4.340 0.004 0.000 0.210 184 L C 2.667 179.643 176.870 0.177 0.000 1.076 184 L CA 1.820 56.715 54.840 0.092 0.000 0.749 184 L CB -0.450 41.653 42.059 0.073 0.000 0.893 184 L HN 0.478 nan 8.230 nan 0.000 0.432 185 E N 0.061 120.314 120.200 0.088 0.000 2.150 185 E HA -0.210 4.142 4.350 0.004 0.000 0.193 185 E C 2.253 178.908 176.600 0.092 0.000 0.985 185 E CA 1.267 57.697 56.400 0.050 0.000 0.814 185 E CB -0.051 29.636 29.700 -0.023 0.000 0.752 185 E HN 0.292 nan 8.360 nan 0.000 0.466 186 M N -0.421 119.223 119.600 0.074 0.000 2.099 186 M HA -0.113 4.369 4.480 0.004 0.000 0.262 186 M C 2.468 178.818 176.300 0.083 0.000 1.067 186 M CA 1.412 56.751 55.300 0.065 0.000 1.124 186 M CB -0.150 32.478 32.600 0.047 0.000 1.353 186 M HN 0.056 nan 8.290 nan 0.000 0.410 187 R N -0.746 119.805 120.500 0.085 0.000 2.117 187 R HA -0.229 4.113 4.340 0.004 0.000 0.243 187 R C 1.774 178.092 176.300 0.031 0.000 1.143 187 R CA 1.957 58.085 56.100 0.048 0.000 0.968 187 R CB -0.347 29.964 30.300 0.019 0.000 0.863 187 R HN 0.432 nan 8.270 nan 0.000 0.444 188 H N -0.386 118.686 119.070 0.003 0.000 2.460 188 H HA -0.077 4.481 4.556 0.004 0.000 0.297 188 H C 1.329 176.658 175.328 0.002 0.000 1.103 188 H CA 1.746 57.794 56.048 -0.000 0.000 1.292 188 H CB 0.222 29.981 29.762 -0.006 0.000 1.376 188 H HN 0.180 nan 8.280 nan 0.000 0.531 189 K N -0.768 119.702 120.400 0.117 0.000 2.374 189 K HA 0.080 4.402 4.320 0.004 0.000 0.196 189 K C 0.962 177.587 176.600 0.041 0.000 1.023 189 K CA 1.075 57.402 56.287 0.067 0.000 1.103 189 K CB 0.883 33.416 32.500 0.056 0.000 0.848 189 K HN 0.372 nan 8.250 nan 0.000 0.528 190 T N -5.128 109.447 114.554 0.034 0.000 3.092 190 T HA 0.141 4.493 4.350 0.004 0.000 0.273 190 T C 1.338 176.045 174.700 0.011 0.000 0.898 190 T CA 0.412 62.526 62.100 0.024 0.000 0.868 190 T CB 0.671 69.559 68.868 0.033 0.000 1.228 190 T HN 0.148 nan 8.240 nan 0.000 0.555 191 G N 2.344 111.142 108.800 -0.002 0.000 2.200 191 G HA2 -0.256 3.707 3.960 0.004 0.000 0.267 191 G HA3 -0.256 3.707 3.960 0.004 0.000 0.267 191 G C 0.021 174.918 174.900 -0.005 0.000 0.993 191 G CA 0.273 45.360 45.100 -0.021 0.000 0.701 191 G HN 0.673 nan 8.290 nan 0.000 0.524 192 R N 0.122 120.632 120.500 0.017 0.000 2.494 192 R HA 0.588 4.930 4.340 0.004 0.000 0.305 192 R C 0.909 177.252 176.300 0.072 0.000 0.959 192 R CA -0.003 56.119 56.100 0.036 0.000 0.864 192 R CB 1.314 31.639 30.300 0.041 0.000 1.159 192 R HN 0.274 nan 8.270 nan 0.000 0.446 193 G N 0.876 109.737 108.800 0.103 0.000 2.611 193 G HA2 0.247 4.209 3.960 0.004 0.000 0.273 193 G HA3 0.247 4.209 3.960 0.004 0.000 0.273 193 G C -0.524 174.539 174.900 0.272 0.000 1.305 193 G CA -0.037 45.167 45.100 0.173 0.000 1.010 193 G HN 0.429 nan 8.290 nan 0.000 0.509 194 Q N -1.829 118.144 119.800 0.288 0.000 2.633 194 Q HA 0.295 4.637 4.340 0.004 0.000 0.289 194 Q C -1.316 174.546 176.000 -0.230 0.000 0.940 194 Q CA -0.824 55.092 55.803 0.188 0.000 0.785 194 Q CB 2.470 31.253 28.738 0.076 0.000 1.467 194 Q HN 0.553 nan 8.270 nan 0.000 0.401 195 K N 1.324 121.349 120.400 -0.626 0.000 2.213 195 K HA 0.591 4.913 4.320 0.004 0.000 0.270 195 K C -1.271 175.092 176.600 -0.395 0.000 1.002 195 K CA -0.321 55.453 56.287 -0.855 0.000 0.868 195 K CB 1.038 32.654 32.500 -1.472 0.000 1.093 195 K HN 0.351 nan 8.250 nan 0.000 0.454 196 V N 1.809 121.557 119.914 -0.276 0.000 2.680 196 V HA 0.836 4.958 4.120 0.004 0.000 0.309 196 V C -0.685 175.328 176.094 -0.134 0.000 1.052 196 V CA -1.054 61.151 62.300 -0.157 0.000 0.908 196 V CB 1.346 33.111 31.823 -0.096 0.000 1.001 196 V HN 0.933 nan 8.190 nan 0.000 0.431 197 A N 2.956 125.720 122.820 -0.093 0.000 2.515 197 A HA 0.929 5.251 4.320 0.004 0.000 0.298 197 A C -1.393 176.167 177.584 -0.040 0.000 1.059 197 A CA -0.646 51.349 52.037 -0.070 0.000 0.698 197 A CB 2.247 21.204 19.000 -0.072 0.000 1.289 197 A HN 0.827 nan 8.150 nan 0.000 0.404 198 V N 1.278 121.170 119.914 -0.036 0.000 2.525 198 V HA 0.669 4.791 4.120 0.004 0.000 0.299 198 V C 0.337 176.396 176.094 -0.059 0.000 1.034 198 V CA -0.276 62.004 62.300 -0.032 0.000 0.863 198 V CB 1.567 33.386 31.823 -0.006 0.000 0.999 198 V HN 1.419 nan 8.190 nan 0.000 0.423 199 A N 5.094 127.869 122.820 -0.074 0.000 2.309 199 A HA 0.629 4.951 4.320 0.004 0.000 0.298 199 A C 1.010 178.490 177.584 -0.174 0.000 1.165 199 A CA -0.447 51.521 52.037 -0.116 0.000 0.821 199 A CB 0.698 19.639 19.000 -0.099 0.000 1.102 199 A HN 0.907 nan 8.150 nan 0.000 0.500 200 M N 0.870 120.342 119.600 -0.213 0.000 2.149 200 M HA -0.224 4.258 4.480 0.004 0.000 0.261 200 M C 2.241 178.386 176.300 -0.259 0.000 1.064 200 M CA 2.096 57.261 55.300 -0.224 0.000 1.102 200 M CB -0.287 32.182 32.600 -0.219 0.000 1.369 200 M HN 0.988 nan 8.290 nan 0.000 0.408 201 Q N 0.762 120.353 119.800 -0.349 0.000 2.084 201 Q HA -0.221 4.121 4.340 0.004 0.000 0.202 201 Q C 1.161 177.053 176.000 -0.181 0.000 0.978 201 Q CA 1.839 57.459 55.803 -0.305 0.000 0.844 201 Q CB 0.052 28.533 28.738 -0.429 0.000 0.898 201 Q HN 0.439 nan 8.270 nan 0.000 0.426 202 D N 0.191 120.493 120.400 -0.163 0.000 2.144 202 D HA -0.090 4.553 4.640 0.004 0.000 0.200 202 D C 1.703 177.890 176.300 -0.189 0.000 0.978 202 D CA 1.341 55.272 54.000 -0.116 0.000 0.833 202 D CB -0.264 40.491 40.800 -0.075 0.000 0.961 202 D HN 0.411 nan 8.370 nan 0.000 0.470 203 A N 0.407 123.048 122.820 -0.299 0.000 1.930 203 A HA -0.109 4.213 4.320 0.004 0.000 0.217 203 A C 2.421 179.778 177.584 -0.377 0.000 1.175 203 A CA 1.033 52.717 52.037 -0.590 0.000 0.627 203 A CB -0.568 18.076 19.000 -0.594 0.000 0.815 203 A HN 0.150 nan 8.150 nan 0.000 0.443 204 V N -0.525 119.258 119.914 -0.218 0.000 2.379 204 V HA -0.173 3.950 4.120 0.004 0.000 0.245 204 V C 2.421 178.467 176.094 -0.080 0.000 1.044 204 V CA 1.701 63.926 62.300 -0.126 0.000 1.036 204 V CB -0.661 31.099 31.823 -0.105 0.000 0.664 204 V HN 0.548 nan 8.190 nan 0.000 0.453 205 L N 1.003 122.181 121.223 -0.076 0.000 2.131 205 L HA -0.136 4.206 4.340 0.004 0.000 0.210 205 L C 2.111 178.972 176.870 -0.015 0.000 1.092 205 L CA 1.999 56.821 54.840 -0.030 0.000 0.759 205 L CB -1.014 41.035 42.059 -0.016 0.000 0.903 205 L HN 0.400 nan 8.230 nan 0.000 0.435 206 N N -0.647 118.035 118.700 -0.030 0.000 2.166 206 N HA -0.173 4.569 4.740 0.004 0.000 0.186 206 N C 1.695 177.234 175.510 0.047 0.000 1.019 206 N CA 1.513 54.580 53.050 0.029 0.000 0.856 206 N CB -0.203 38.339 38.487 0.092 0.000 0.993 206 N HN 0.433 nan 8.380 nan 0.000 0.426 207 L N -0.515 120.726 121.223 0.031 0.000 2.395 207 L HA 0.048 4.390 4.340 0.004 0.000 0.218 207 L C 1.033 177.915 176.870 0.019 0.000 1.130 207 L CA 0.379 55.241 54.840 0.037 0.000 0.826 207 L CB 0.056 42.133 42.059 0.031 0.000 0.941 207 L HN 0.046 nan 8.230 nan 0.000 0.451 208 V N -0.510 119.412 119.914 0.013 0.000 3.514 208 V HA 0.012 4.134 4.120 0.004 0.000 0.301 208 V C 2.211 178.320 176.094 0.026 0.000 1.346 208 V CA 0.222 62.533 62.300 0.018 0.000 1.156 208 V CB -0.223 31.608 31.823 0.014 0.000 1.029 208 V HN 0.377 nan 8.190 nan 0.000 0.428 209 R N 0.900 121.415 120.500 0.025 0.000 2.113 209 R HA -0.235 4.107 4.340 0.004 0.000 0.244 209 R C 2.196 178.513 176.300 0.028 0.000 1.142 209 R CA 2.189 58.305 56.100 0.026 0.000 0.953 209 R CB -0.308 30.007 30.300 0.026 0.000 0.860 209 R HN 0.446 nan 8.270 nan 0.000 0.438 210 I N 1.481 122.068 120.570 0.029 0.000 2.315 210 I HA -0.292 3.880 4.170 0.004 0.000 0.251 210 I C 1.512 177.662 176.117 0.055 0.000 1.125 210 I CA 1.724 63.045 61.300 0.036 0.000 1.392 210 I CB -0.039 37.981 38.000 0.032 0.000 1.065 210 I HN 0.115 nan 8.210 nan 0.000 0.424 211 K N -0.433 120.002 120.400 0.059 0.000 2.228 211 K HA 0.018 4.340 4.320 0.004 0.000 0.202 211 K C 1.952 178.584 176.600 0.053 0.000 1.051 211 K CA 0.731 57.064 56.287 0.077 0.000 0.960 211 K CB -0.627 31.921 32.500 0.080 0.000 0.743 211 K HN 0.304 nan 8.250 nan 0.000 0.458 212 L N 1.719 122.965 121.223 0.039 0.000 2.217 212 L HA -0.017 4.325 4.340 0.004 0.000 0.211 212 L C 2.375 179.257 176.870 0.021 0.000 1.107 212 L CA 1.398 56.255 54.840 0.029 0.000 0.783 212 L CB -0.306 41.768 42.059 0.026 0.000 0.919 212 L HN 0.041 nan 8.230 nan 0.000 0.442 213 R N -0.644 119.870 120.500 0.023 0.000 2.073 213 R HA -0.134 4.208 4.340 0.004 0.000 0.229 213 R C 1.586 177.890 176.300 0.007 0.000 1.120 213 R CA 1.694 57.802 56.100 0.014 0.000 0.967 213 R CB -0.249 30.061 30.300 0.016 0.000 0.862 213 R HN 0.354 nan 8.270 nan 0.000 0.436 214 D N 0.390 120.804 120.400 0.023 0.000 2.144 214 D HA -0.162 4.480 4.640 0.004 0.000 0.200 214 D C 1.859 178.142 176.300 -0.028 0.000 0.978 214 D CA 0.959 54.958 54.000 -0.001 0.000 0.833 214 D CB -0.228 40.597 40.800 0.041 0.000 0.961 214 D HN 0.199 nan 8.370 nan 0.000 0.470 215 Q N 0.955 120.754 119.800 -0.002 0.000 2.084 215 Q HA -0.150 4.192 4.340 0.004 0.000 0.202 215 Q C 1.921 177.914 176.000 -0.012 0.000 0.978 215 Q CA 1.563 57.365 55.803 -0.002 0.000 0.844 215 Q CB -0.168 28.579 28.738 0.015 0.000 0.898 215 Q HN 0.364 nan 8.270 nan 0.000 0.426 216 Q N -0.758 119.035 119.800 -0.011 0.000 2.123 216 Q HA -0.063 4.279 4.340 0.004 0.000 0.199 216 Q C 2.204 178.186 176.000 -0.031 0.000 0.966 216 Q CA 1.116 56.910 55.803 -0.015 0.000 0.845 216 Q CB -0.049 28.683 28.738 -0.010 0.000 0.907 216 Q HN 0.317 nan 8.270 nan 0.000 0.439 217 R N 0.335 120.810 120.500 -0.043 0.000 2.081 217 R HA -0.147 4.195 4.340 0.004 0.000 0.235 217 R C 2.287 178.533 176.300 -0.089 0.000 1.131 217 R CA 1.081 57.142 56.100 -0.066 0.000 0.960 217 R CB -0.379 29.875 30.300 -0.078 0.000 0.856 217 R HN 0.158 nan 8.270 nan 0.000 0.436 218 L N 1.558 122.723 121.223 -0.096 0.000 2.093 218 L HA -0.134 4.208 4.340 0.004 0.000 0.208 218 L C 1.648 178.491 176.870 -0.045 0.000 1.085 218 L CA 1.813 56.595 54.840 -0.096 0.000 0.755 218 L CB -0.209 41.812 42.059 -0.064 0.000 0.904 218 L HN 0.121 nan 8.230 nan 0.000 0.435 219 E N -0.743 119.440 120.200 -0.029 0.000 2.106 219 E HA -0.174 4.178 4.350 0.004 0.000 0.192 219 E C 2.225 178.813 176.600 -0.021 0.000 0.984 219 E CA 1.065 57.456 56.400 -0.015 0.000 0.806 219 E CB -0.069 29.626 29.700 -0.008 0.000 0.750 219 E HN 0.517 nan 8.360 nan 0.000 0.458 220 R N -0.024 120.458 120.500 -0.030 0.000 2.127 220 R HA -0.020 4.322 4.340 0.004 0.000 0.217 220 R C 2.298 178.576 176.300 -0.037 0.000 1.074 220 R CA 1.683 57.765 56.100 -0.030 0.000 0.991 220 R CB 0.044 30.325 30.300 -0.031 0.000 0.895 220 R HN 0.215 nan 8.270 nan 0.000 0.450 221 T N -4.748 109.774 114.554 -0.054 0.000 2.959 221 T HA 0.230 4.582 4.350 0.004 0.000 0.254 221 T C 1.364 176.023 174.700 -0.068 0.000 1.003 221 T CA 0.482 62.544 62.100 -0.063 0.000 0.950 221 T CB 1.145 69.964 68.868 -0.082 0.000 1.090 221 T HN 0.310 nan 8.240 nan 0.000 0.503 222 G N 1.440 110.198 108.800 -0.069 0.000 2.159 222 G HA2 -0.187 3.776 3.960 0.004 0.000 0.256 222 G HA3 -0.187 3.776 3.960 0.004 0.000 0.256 222 G C -0.092 174.752 174.900 -0.094 0.000 0.977 222 G CA 0.378 45.453 45.100 -0.041 0.000 0.652 222 G HN 0.892 nan 8.290 nan 0.000 0.531 223 I N -0.684 119.723 120.570 -0.271 0.000 2.908 223 I HA 0.558 4.730 4.170 0.004 0.000 0.300 223 I C -1.209 174.442 176.117 -0.776 0.000 1.385 223 I CA -1.329 59.592 61.300 -0.631 0.000 1.004 223 I CB 1.694 39.490 38.000 -0.339 0.000 1.309 223 I HN -0.052 nan 8.210 nan 0.000 0.449 224 L N 7.163 127.571 121.223 -1.358 0.000 2.408 224 L HA 0.453 4.795 4.340 0.004 0.000 0.257 224 L C 1.123 177.797 176.870 -0.327 0.000 1.053 224 L CA -0.341 54.068 54.840 -0.719 0.000 0.922 224 L CB 1.462 42.993 42.059 -0.879 0.000 1.261 224 L HN 0.826 nan 8.230 nan 0.000 0.458 225 A N 1.975 124.735 122.820 -0.100 0.000 2.032 225 A HA -0.175 4.147 4.320 0.004 0.000 0.221 225 A C 1.968 179.716 177.584 0.273 0.000 1.165 225 A CA 1.764 53.851 52.037 0.083 0.000 0.645 225 A CB -0.185 18.931 19.000 0.194 0.000 0.807 225 A HN 0.799 nan 8.150 nan 0.000 0.453 226 E N -1.373 119.073 120.200 0.409 0.000 2.489 226 E HA -0.008 4.344 4.350 0.004 0.000 0.193 226 E C -0.676 176.123 176.600 0.332 0.000 1.057 226 E CA -0.243 56.417 56.400 0.434 0.000 0.866 226 E CB -0.291 29.610 29.700 0.335 0.000 0.916 226 E HN 0.554 nan 8.360 nan 0.000 0.500 227 Y N 0.993 121.395 120.300 0.170 0.000 2.335 227 Y HA 0.257 4.811 4.550 0.006 0.000 0.323 227 Y C -1.347 174.620 175.900 0.112 0.000 1.224 227 Y CA -2.505 55.722 58.100 0.213 0.000 1.241 227 Y CB 1.137 39.820 38.460 0.373 0.000 1.235 227 Y HN -0.158 nan 8.280 nan 0.000 0.492 228 P HA -0.191 nan 4.420 nan 0.000 0.216 228 P C 0.767 178.004 177.300 -0.106 0.000 1.150 228 P CA 1.666 64.678 63.100 -0.147 0.000 0.843 228 P CB 0.302 31.876 31.700 -0.209 0.000 0.787 229 Q N -0.883 118.885 119.800 -0.054 0.000 2.439 229 Q HA -0.018 4.324 4.340 0.004 0.000 0.211 229 Q C 2.033 178.046 176.000 0.021 0.000 0.978 229 Q CA 1.340 57.035 55.803 -0.179 0.000 0.897 229 Q CB -0.929 27.526 28.738 -0.471 0.000 0.956 229 Q HN 0.218 nan 8.270 nan 0.000 0.483 230 A N 0.190 123.144 122.820 0.224 0.000 2.067 230 A HA -0.095 4.227 4.320 0.004 0.000 0.217 230 A C 1.032 178.614 177.584 -0.003 0.000 1.156 230 A CA 0.117 52.267 52.037 0.189 0.000 0.683 230 A CB -0.103 18.976 19.000 0.133 0.000 0.808 230 A HN 0.338 nan 8.150 nan 0.000 0.455 231 Q N 0.999 120.756 119.800 -0.071 0.000 2.307 231 Q HA 0.251 4.593 4.340 0.004 0.000 0.259 231 Q C -2.602 173.350 176.000 -0.080 0.000 0.998 231 Q CA -2.292 53.439 55.803 -0.120 0.000 0.923 231 Q CB 0.587 29.207 28.738 -0.197 0.000 1.196 231 Q HN 0.115 nan 8.270 nan 0.000 0.416 232 P HA -0.092 nan 4.420 nan 0.000 0.262 232 P C -1.025 176.243 177.300 -0.053 0.000 1.182 232 P CA 0.636 63.692 63.100 -0.073 0.000 0.761 232 P CB 0.179 31.841 31.700 -0.063 0.000 0.795 233 N N 0.593 119.226 118.700 -0.113 0.000 2.727 233 N HA -0.289 4.453 4.740 0.004 0.000 0.249 233 N C -0.119 175.356 175.510 -0.059 0.000 1.048 233 N CA 0.779 53.757 53.050 -0.120 0.000 0.714 233 N CB -2.376 36.169 38.487 0.097 0.000 0.959 233 N HN 0.366 nan 8.380 nan 0.000 0.544 234 F N -0.506 119.239 119.950 -0.342 0.000 2.514 234 F HA 0.536 5.064 4.527 0.003 0.000 0.281 234 F C 0.961 176.585 175.800 -0.294 0.000 1.060 234 F CA 0.550 58.436 58.000 -0.190 0.000 1.397 234 F CB 0.130 39.000 39.000 -0.217 0.000 1.129 234 F HN 0.303 nan 8.300 nan 0.000 0.620 235 A N 0.587 122.897 122.820 -0.849 0.000 2.312 235 A HA 0.626 4.948 4.320 0.004 0.000 0.326 235 A C -1.580 175.434 177.584 -0.950 0.000 1.172 235 A CA -0.198 51.278 52.037 -0.934 0.000 0.821 235 A CB 0.080 18.315 19.000 -1.274 0.000 1.166 235 A HN 0.253 nan 8.150 nan 0.000 0.493 236 F N 0.278 120.215 119.950 -0.021 0.000 2.626 236 F HA 0.428 4.956 4.527 0.002 0.000 0.311 236 F C 0.047 175.965 175.800 0.197 0.000 1.088 236 F CA -0.894 57.138 58.000 0.053 0.000 0.949 236 F CB 1.757 40.767 39.000 0.016 0.000 1.322 236 F HN 0.720 nan 8.300 nan 0.000 0.461 237 D N -0.231 120.353 120.400 0.306 0.000 2.451 237 D HA 0.262 4.904 4.640 0.004 0.000 0.259 237 D C 0.718 177.128 176.300 0.183 0.000 1.201 237 D CA -0.601 53.539 54.000 0.235 0.000 1.028 237 D CB 0.547 41.439 40.800 0.152 0.000 1.095 237 D HN 0.533 nan 8.370 nan 0.000 0.539 238 R N -1.140 119.431 120.500 0.120 0.000 2.341 238 R HA -0.066 4.276 4.340 0.004 0.000 0.213 238 R C 0.250 176.585 176.300 0.059 0.000 1.082 238 R CA 1.107 57.252 56.100 0.074 0.000 1.017 238 R CB -0.264 30.064 30.300 0.048 0.000 0.860 238 R HN 0.474 nan 8.270 nan 0.000 0.473 239 D N -1.033 119.409 120.400 0.071 0.000 2.440 239 D HA 0.113 4.755 4.640 0.004 0.000 0.216 239 D C 0.806 177.138 176.300 0.054 0.000 1.150 239 D CA 0.514 54.544 54.000 0.050 0.000 0.832 239 D CB 0.586 41.413 40.800 0.046 0.000 0.992 239 D HN 0.231 nan 8.370 nan 0.000 0.502 240 G N 0.654 109.504 108.800 0.084 0.000 2.159 240 G HA2 -0.273 3.689 3.960 0.004 0.000 0.256 240 G HA3 -0.273 3.689 3.960 0.004 0.000 0.256 240 G C 0.054 175.076 174.900 0.203 0.000 0.977 240 G CA -0.213 44.932 45.100 0.075 0.000 0.652 240 G HN 0.326 nan 8.290 nan 0.000 0.531 241 N N 2.107 120.925 118.700 0.197 0.000 2.520 241 N HA 0.362 5.104 4.740 0.004 0.000 0.273 241 N C -2.320 173.317 175.510 0.212 0.000 1.155 241 N CA -0.891 52.265 53.050 0.177 0.000 0.967 241 N CB 1.400 39.943 38.487 0.094 0.000 1.092 241 N HN 0.235 nan 8.380 nan 0.000 0.457 242 P HA 0.128 nan 4.420 nan 0.000 0.271 242 P C -0.599 176.574 177.300 -0.212 0.000 1.216 242 P CA 0.023 63.024 63.100 -0.165 0.000 0.771 242 P CB 0.848 32.490 31.700 -0.096 0.000 0.864 243 L N 3.138 124.140 121.223 -0.369 0.000 2.280 243 L HA 0.407 4.749 4.340 0.004 0.000 0.287 243 L C 0.851 177.510 176.870 -0.352 0.000 1.023 243 L CA -0.192 54.465 54.840 -0.304 0.000 0.819 243 L CB 1.328 43.204 42.059 -0.305 0.000 1.212 243 L HN 0.505 nan 8.230 nan 0.000 0.420 244 S N 1.038 116.565 115.700 -0.289 0.000 2.661 244 S HA 0.525 4.997 4.470 0.004 0.000 0.285 244 S C 0.138 174.558 174.600 -0.299 0.000 1.138 244 S CA -0.734 57.312 58.200 -0.257 0.000 0.855 244 S CB 1.124 64.248 63.200 -0.127 0.000 1.136 244 S HN 0.372 nan 8.310 nan 0.000 0.484 245 F N 1.146 121.047 119.950 -0.081 0.000 2.802 245 F HA 0.113 4.641 4.527 0.002 0.000 0.300 245 F C 1.635 177.401 175.800 -0.056 0.000 1.168 245 F CA 0.250 58.207 58.000 -0.071 0.000 1.433 245 F CB -0.159 38.794 39.000 -0.079 0.000 1.115 245 F HN 0.560 nan 8.300 nan 0.000 0.582 246 D N 0.047 120.479 120.400 0.054 0.000 2.178 246 D HA -0.133 4.509 4.640 0.004 0.000 0.201 246 D C 1.220 177.528 176.300 0.012 0.000 0.980 246 D CA 1.130 55.148 54.000 0.029 0.000 0.842 246 D CB -0.153 40.648 40.800 0.001 0.000 0.948 246 D HN 0.336 nan 8.370 nan 0.000 0.472 247 N N -0.059 118.629 118.700 -0.019 0.000 2.200 247 N HA 0.146 4.888 4.740 0.004 0.000 0.224 247 N C 0.037 175.529 175.510 -0.029 0.000 1.179 247 N CA -0.059 52.977 53.050 -0.022 0.000 0.877 247 N CB 1.686 40.153 38.487 -0.033 0.000 1.072 247 N HN 0.188 nan 8.380 nan 0.000 0.519 248 I N 1.464 122.015 120.570 -0.032 0.000 2.304 248 I HA 0.102 4.274 4.170 0.004 0.000 0.291 248 I C 1.257 177.406 176.117 0.054 0.000 1.018 248 I CA -0.098 61.184 61.300 -0.030 0.000 1.260 248 I CB 1.383 39.277 38.000 -0.178 0.000 1.390 248 I HN -0.015 nan 8.210 nan 0.000 0.475 249 T N -0.104 114.471 114.554 0.035 0.000 3.001 249 T HA 0.135 4.487 4.350 0.004 0.000 0.251 249 T C 0.597 175.321 174.700 0.039 0.000 1.040 249 T CA -0.229 61.895 62.100 0.040 0.000 0.985 249 T CB 0.378 69.262 68.868 0.026 0.000 1.011 249 T HN 0.401 nan 8.240 nan 0.000 0.509 250 S N 0.728 116.453 115.700 0.041 0.000 2.538 250 S HA 0.562 5.034 4.470 0.004 0.000 0.288 250 S C -0.373 174.258 174.600 0.052 0.000 1.108 250 S CA -0.620 57.606 58.200 0.042 0.000 0.971 250 S CB 1.635 64.859 63.200 0.041 0.000 1.041 250 S HN 0.235 nan 8.310 nan 0.000 0.483 251 V N 7.019 126.962 119.914 0.049 0.000 2.621 251 V HA 0.069 4.192 4.120 0.004 0.000 0.300 251 V C -1.462 174.691 176.094 0.098 0.000 1.031 251 V CA -0.103 62.229 62.300 0.054 0.000 1.210 251 V CB -0.678 31.188 31.823 0.071 0.000 0.864 251 V HN 0.704 nan 8.190 nan 0.000 0.477 252 P HA 0.362 nan 4.420 nan 0.000 0.281 252 P C -0.587 176.895 177.300 0.302 0.000 1.281 252 P CA -0.983 62.221 63.100 0.172 0.000 0.811 252 P CB 1.080 32.843 31.700 0.105 0.000 1.154 253 R N -0.530 120.132 120.500 0.270 0.000 2.389 253 R HA 0.396 4.738 4.340 0.004 0.000 0.295 253 R C 1.203 177.730 176.300 0.378 0.000 1.075 253 R CA 0.064 56.308 56.100 0.239 0.000 1.005 253 R CB 0.170 30.551 30.300 0.135 0.000 0.987 253 R HN 0.642 nan 8.270 nan 0.000 0.452 254 G N 1.665 110.620 108.800 0.258 0.000 3.805 254 G HA2 0.329 4.291 3.960 0.004 0.000 0.290 254 G HA3 0.329 4.291 3.960 0.004 0.000 0.290 254 G C 0.799 175.810 174.900 0.185 0.000 1.077 254 G CA 0.197 45.475 45.100 0.297 0.000 0.852 254 G HN 0.928 nan 8.290 nan 0.000 0.531 255 G N 1.489 110.103 108.800 -0.311 0.000 2.622 255 G HA2 -0.360 3.602 3.960 0.004 0.000 0.307 255 G HA3 -0.360 3.602 3.960 0.004 0.000 0.307 255 G C 0.644 175.082 174.900 -0.770 0.000 1.226 255 G CA 0.325 44.655 45.100 -1.285 0.000 0.997 255 G HN 0.394 nan 8.290 nan 0.000 0.551 256 N N 2.425 120.556 118.700 -0.948 0.000 2.451 256 N HA 0.495 5.237 4.740 0.004 0.000 0.264 256 N C 0.801 176.130 175.510 -0.301 0.000 1.167 256 N CA 0.682 53.297 53.050 -0.726 0.000 0.898 256 N CB 0.429 38.369 38.487 -0.911 0.000 1.176 256 N HN 0.904 nan 8.380 nan 0.000 0.507 257 A N -0.400 122.428 122.820 0.014 0.000 2.386 257 A HA 0.425 4.747 4.320 0.004 0.000 0.246 257 A C 1.626 179.279 177.584 0.115 0.000 1.089 257 A CA 0.243 52.407 52.037 0.212 0.000 0.790 257 A CB -0.002 19.016 19.000 0.031 0.000 1.042 257 A HN 0.301 nan 8.150 nan 0.000 0.497 258 G N -0.186 108.724 108.800 0.183 0.000 2.501 258 G HA2 0.301 4.263 3.960 0.004 0.000 0.220 258 G HA3 0.301 4.263 3.960 0.004 0.000 0.220 258 G C 1.340 176.249 174.900 0.014 0.000 1.114 258 G CA 1.130 46.322 45.100 0.153 0.000 0.757 258 G HN 2.213 nan 8.290 nan 0.000 0.559 259 G N -0.186 108.588 108.800 -0.043 0.000 2.611 259 G HA2 -0.127 3.835 3.960 0.004 0.000 0.301 259 G HA3 -0.127 3.835 3.960 0.004 0.000 0.301 259 G C 1.385 176.285 174.900 0.001 0.000 1.233 259 G CA 0.681 45.761 45.100 -0.034 0.000 0.993 259 G HN 1.213 nan 8.290 nan 0.000 0.553 260 G N 1.091 109.886 108.800 -0.007 0.000 2.776 260 G HA2 0.483 4.445 3.960 0.004 0.000 0.209 260 G HA3 0.483 4.445 3.960 0.004 0.000 0.209 260 G C 0.915 175.813 174.900 -0.004 0.000 1.145 260 G CA 1.345 46.443 45.100 -0.002 0.000 0.791 260 G HN 1.436 nan 8.290 nan 0.000 0.530 261 G N -1.206 107.595 108.800 0.002 0.000 2.568 261 G HA2 0.480 4.443 3.960 0.004 0.000 0.293 261 G HA3 0.480 4.443 3.960 0.004 0.000 0.293 261 G C -0.089 174.839 174.900 0.047 0.000 1.347 261 G CA -0.529 44.584 45.100 0.021 0.000 1.039 261 G HN 0.119 nan 8.290 nan 0.000 0.523 262 Q N -0.324 119.518 119.800 0.069 0.000 2.471 262 Q HA 0.175 4.517 4.340 0.004 0.000 0.223 262 Q C -2.110 173.991 176.000 0.169 0.000 1.045 262 Q CA -1.132 54.720 55.803 0.081 0.000 0.956 262 Q CB 0.335 29.119 28.738 0.077 0.000 1.249 262 Q HN 0.166 nan 8.270 nan 0.000 0.549 263 P HA 0.046 nan 4.420 nan 0.000 0.264 263 P C -0.593 176.971 177.300 0.440 0.000 1.183 263 P CA 0.511 63.810 63.100 0.330 0.000 0.763 263 P CB 0.389 32.305 31.700 0.361 0.000 0.807 264 G N 1.493 110.581 108.800 0.481 0.000 2.645 264 G HA2 0.601 4.563 3.960 0.004 0.000 0.292 264 G HA3 0.601 4.563 3.960 0.004 0.000 0.292 264 G C -2.437 172.385 174.900 -0.130 0.000 1.415 264 G CA -0.438 44.830 45.100 0.279 0.000 0.785 264 G HN 0.509 nan 8.290 nan 0.000 0.483 265 W N 0.016 120.675 121.300 -1.067 0.000 3.153 265 W HA 0.506 5.168 4.660 0.003 0.000 0.316 265 W C -1.655 174.457 176.519 -0.677 0.000 1.255 265 W CA -0.892 55.894 57.345 -0.933 0.000 1.192 265 W CB 2.224 30.712 29.460 -1.619 0.000 1.400 265 W HN 0.562 nan 8.180 nan 0.000 0.568 266 M N 4.301 123.456 119.600 -0.741 0.000 2.105 266 M HA 0.393 4.875 4.480 0.004 0.000 0.350 266 M C -1.201 175.106 176.300 0.011 0.000 1.308 266 M CA 0.302 55.448 55.300 -0.257 0.000 1.108 266 M CB 0.034 32.456 32.600 -0.296 0.000 1.622 266 M HN 0.189 nan 8.290 nan 0.000 0.468 267 L N 5.430 126.777 121.223 0.205 0.000 2.307 267 L HA 0.490 4.832 4.340 0.004 0.000 0.284 267 L C 0.119 177.134 176.870 0.241 0.000 1.023 267 L CA -1.006 53.995 54.840 0.269 0.000 0.810 267 L CB 1.459 43.693 42.059 0.292 0.000 1.231 267 L HN 0.614 nan 8.230 nan 0.000 0.423 268 K N 1.443 121.836 120.400 -0.012 0.000 2.414 268 K HA 0.295 4.617 4.320 0.004 0.000 0.272 268 K C -0.660 175.844 176.600 -0.159 0.000 0.993 268 K CA -0.320 55.672 56.287 -0.491 0.000 0.964 268 K CB 0.746 32.719 32.500 -0.878 0.000 0.925 268 K HN 0.519 nan 8.250 nan 0.000 0.487 269 C N 1.103 120.308 119.300 -0.159 0.000 2.973 269 C HA 0.300 4.762 4.460 0.004 0.000 0.329 269 C C -0.086 174.986 174.990 0.136 0.000 1.327 269 C CA -1.063 57.986 59.018 0.050 0.000 1.632 269 C CB 1.469 29.207 27.740 -0.003 0.000 2.098 269 C HN 0.830 nan 8.230 nan 0.000 0.469 270 K N 0.553 121.032 120.400 0.132 0.000 2.504 270 K HA 0.269 4.591 4.320 0.004 0.000 0.278 270 K C 1.044 177.685 176.600 0.069 0.000 1.025 270 K CA 1.652 58.009 56.287 0.117 0.000 1.093 270 K CB -0.330 32.214 32.500 0.074 0.000 0.873 270 K HN 1.253 nan 8.250 nan 0.000 0.483 271 G N 4.825 113.631 108.800 0.010 0.000 2.141 271 G HA2 -0.205 3.758 3.960 0.004 0.000 0.242 271 G HA3 -0.205 3.758 3.960 0.004 0.000 0.242 271 G C 0.597 175.433 174.900 -0.106 0.000 0.982 271 G CA 0.403 45.455 45.100 -0.081 0.000 0.662 271 G HN 0.924 nan 8.290 nan 0.000 0.527 272 W N 0.502 121.728 121.300 -0.123 0.000 2.350 272 W HA -0.011 4.652 4.660 0.004 0.000 0.289 272 W C 1.215 177.715 176.519 -0.032 0.000 1.215 272 W CA 1.407 58.644 57.345 -0.180 0.000 1.236 272 W CB -0.730 28.485 29.460 -0.408 0.000 1.130 272 W HN 0.384 nan 8.180 nan 0.000 0.541 273 E N 0.798 120.425 120.200 -0.956 0.000 2.110 273 E HA -0.132 4.220 4.350 0.004 0.000 0.193 273 E C 2.244 178.672 176.600 -0.286 0.000 0.988 273 E CA 2.841 58.764 56.400 -0.795 0.000 0.804 273 E CB -0.515 28.641 29.700 -0.905 0.000 0.745 273 E HN 0.156 nan 8.360 nan 0.000 0.458 274 T N -0.145 114.283 114.554 -0.209 0.000 2.898 274 T HA -0.041 4.312 4.350 0.004 0.000 0.241 274 T C 0.383 175.079 174.700 -0.007 0.000 1.024 274 T CA 0.688 62.735 62.100 -0.089 0.000 1.174 274 T CB -0.172 68.648 68.868 -0.081 0.000 0.873 274 T HN 0.053 nan 8.240 nan 0.000 0.422 275 D N 1.181 121.593 120.400 0.020 0.000 2.336 275 D HA 0.411 5.053 4.640 0.004 0.000 0.249 275 D C 0.977 177.374 176.300 0.161 0.000 1.213 275 D CA -0.130 53.916 54.000 0.077 0.000 0.870 275 D CB 1.017 41.861 40.800 0.074 0.000 1.076 275 D HN 0.215 nan 8.370 nan 0.000 0.483 276 A N 4.082 126.997 122.820 0.159 0.000 2.131 276 A HA -0.142 4.180 4.320 0.004 0.000 0.220 276 A C 1.133 178.886 177.584 0.282 0.000 1.158 276 A CA 1.122 53.289 52.037 0.216 0.000 0.665 276 A CB 0.019 19.089 19.000 0.117 0.000 0.795 276 A HN 0.595 nan 8.150 nan 0.000 0.460 277 D N -0.948 119.594 120.400 0.237 0.000 2.462 277 D HA 0.129 4.771 4.640 0.004 0.000 0.221 277 D C 0.058 176.533 176.300 0.293 0.000 1.173 277 D CA 0.144 54.290 54.000 0.242 0.000 0.831 277 D CB 0.246 41.117 40.800 0.117 0.000 1.001 277 D HN 0.178 nan 8.370 nan 0.000 0.499 278 S N 0.769 116.650 115.700 0.302 0.000 4.139 278 S HA 0.205 4.678 4.470 0.004 0.000 0.215 278 S C -0.943 173.630 174.600 -0.045 0.000 1.390 278 S CA -0.194 58.062 58.200 0.092 0.000 0.885 278 S CB -0.635 62.582 63.200 0.029 0.000 1.560 278 S HN 0.038 nan 8.310 nan 0.000 0.449 279 Y N 0.017 120.333 120.300 0.027 0.000 2.655 279 Y HA 0.578 5.130 4.550 0.004 0.000 0.336 279 Y C -0.197 175.705 175.900 0.003 0.000 1.154 279 Y CA -1.208 56.916 58.100 0.039 0.000 1.055 279 Y CB 1.578 40.064 38.460 0.043 0.000 1.295 279 Y HN 0.196 nan 8.280 nan 0.000 0.465 280 V N -1.557 118.491 119.914 0.223 0.000 3.078 280 V HA 0.611 4.733 4.120 0.004 0.000 0.311 280 V C -2.006 174.221 176.094 0.222 0.000 1.138 280 V CA -1.171 61.221 62.300 0.155 0.000 1.007 280 V CB 2.278 34.145 31.823 0.073 0.000 1.045 280 V HN 0.699 nan 8.190 nan 0.000 0.432 281 Y N 2.815 123.186 120.300 0.118 0.000 2.353 281 Y HA 0.704 5.256 4.550 0.003 0.000 0.340 281 Y C -0.989 175.039 175.900 0.212 0.000 0.972 281 Y CA -1.331 56.837 58.100 0.114 0.000 1.157 281 Y CB 1.490 39.965 38.460 0.025 0.000 1.157 281 Y HN 0.758 nan 8.280 nan 0.000 0.495 282 F N 4.952 124.695 119.950 -0.346 0.000 2.427 282 F HA 0.501 5.030 4.527 0.003 0.000 0.346 282 F C -0.249 175.528 175.800 -0.038 0.000 1.120 282 F CA -0.368 57.613 58.000 -0.033 0.000 1.033 282 F CB 1.125 40.242 39.000 0.195 0.000 1.126 282 F HN 0.391 nan 8.300 nan 0.000 0.462 283 T N 7.103 121.505 114.554 -0.253 0.000 2.859 283 T HA 0.518 4.871 4.350 0.004 0.000 0.281 283 T C -0.089 174.603 174.700 -0.014 0.000 1.005 283 T CA -0.411 61.692 62.100 0.005 0.000 1.025 283 T CB 1.101 70.001 68.868 0.053 0.000 0.977 283 T HN 0.387 nan 8.240 nan 0.000 0.458 284 I N 2.832 123.532 120.570 0.216 0.000 2.503 284 I HA 0.394 4.566 4.170 0.004 0.000 0.277 284 I C 0.552 176.772 176.117 0.172 0.000 1.078 284 I CA -0.737 60.693 61.300 0.216 0.000 1.184 284 I CB 0.533 38.663 38.000 0.217 0.000 1.353 284 I HN 0.645 nan 8.210 nan 0.000 0.490 285 A N 3.678 126.572 122.820 0.123 0.000 2.401 285 A HA 0.593 4.915 4.320 0.004 0.000 0.259 285 A C 1.418 179.077 177.584 0.126 0.000 1.103 285 A CA 0.258 52.356 52.037 0.101 0.000 0.789 285 A CB 0.850 19.889 19.000 0.065 0.000 1.035 285 A HN 0.820 nan 8.150 nan 0.000 0.491 286 A N 2.492 125.369 122.820 0.094 0.000 1.892 286 A HA -0.207 4.115 4.320 0.004 0.000 0.218 286 A C 1.797 179.450 177.584 0.116 0.000 1.188 286 A CA 1.896 53.989 52.037 0.094 0.000 0.631 286 A CB -0.714 18.316 19.000 0.050 0.000 0.822 286 A HN 1.042 nan 8.150 nan 0.000 0.447 287 N N -0.674 118.079 118.700 0.090 0.000 2.609 287 N HA -0.051 4.691 4.740 0.004 0.000 0.190 287 N C 0.807 176.388 175.510 0.118 0.000 1.157 287 N CA 0.969 54.074 53.050 0.091 0.000 0.918 287 N CB -0.224 38.298 38.487 0.060 0.000 0.978 287 N HN 0.576 nan 8.380 nan 0.000 0.448 288 M N -1.242 118.451 119.600 0.155 0.000 2.504 288 M HA 0.151 4.633 4.480 0.004 0.000 0.370 288 M C 0.829 177.273 176.300 0.240 0.000 1.110 288 M CA -0.546 54.851 55.300 0.162 0.000 0.938 288 M CB 0.345 33.010 32.600 0.108 0.000 1.460 288 M HN 0.157 nan 8.290 nan 0.000 0.535 289 W N 3.076 124.413 121.300 0.062 0.000 2.317 289 W HA -0.134 4.529 4.660 0.005 0.000 0.318 289 W C -1.355 175.215 176.519 0.085 0.000 1.227 289 W CA 1.941 59.333 57.345 0.077 0.000 1.269 289 W CB -1.096 28.409 29.460 0.075 0.000 1.155 289 W HN 0.110 nan 8.180 nan 0.000 0.484 290 P HA -0.263 nan 4.420 nan 0.000 0.216 290 P C 1.294 178.540 177.300 -0.090 0.000 1.157 290 P CA 2.679 65.745 63.100 -0.057 0.000 0.880 290 P CB -0.271 31.462 31.700 0.055 0.000 0.791 291 Q N -0.955 118.843 119.800 -0.003 0.000 2.084 291 Q HA -0.128 4.215 4.340 0.004 0.000 0.202 291 Q C 2.185 178.087 176.000 -0.163 0.000 0.978 291 Q CA 1.354 57.180 55.803 0.038 0.000 0.844 291 Q CB -0.959 27.855 28.738 0.126 0.000 0.898 291 Q HN 0.267 nan 8.270 nan 0.000 0.426 292 I N -0.413 120.046 120.570 -0.185 0.000 2.163 292 I HA -0.355 3.818 4.170 0.004 0.000 0.243 292 I C 2.027 177.899 176.117 -0.410 0.000 1.085 292 I CA 0.829 61.981 61.300 -0.246 0.000 1.347 292 I CB -0.306 37.633 38.000 -0.102 0.000 1.044 292 I HN 0.308 nan 8.210 nan 0.000 0.408 293 C N 0.610 119.580 119.300 -0.551 0.000 2.413 293 C HA -0.179 4.283 4.460 0.004 0.000 0.277 293 C C 2.431 177.241 174.990 -0.299 0.000 1.265 293 C CA 0.831 59.557 59.018 -0.486 0.000 1.752 293 C CB -1.074 26.356 27.740 -0.516 0.000 1.998 293 C HN 0.536 nan 8.230 nan 0.000 0.489 294 D N 0.093 120.360 120.400 -0.222 0.000 2.097 294 D HA -0.138 4.504 4.640 0.004 0.000 0.197 294 D C 2.033 178.235 176.300 -0.162 0.000 0.984 294 D CA 1.095 55.046 54.000 -0.081 0.000 0.826 294 D CB -0.579 40.307 40.800 0.143 0.000 0.973 294 D HN 0.515 nan 8.370 nan 0.000 0.460 295 M N 1.029 120.277 119.600 -0.587 0.000 2.108 295 M HA -0.141 4.341 4.480 0.004 0.000 0.261 295 M C 1.840 177.939 176.300 -0.336 0.000 1.066 295 M CA 1.577 56.383 55.300 -0.823 0.000 1.107 295 M CB -0.061 31.727 32.600 -1.355 0.000 1.356 295 M HN 0.038 nan 8.290 nan 0.000 0.406 296 I N -3.138 117.251 120.570 -0.303 0.000 3.875 296 I HA 0.155 4.327 4.170 0.004 0.000 0.329 296 I C -0.794 175.261 176.117 -0.103 0.000 1.295 296 I CA -0.238 60.950 61.300 -0.186 0.000 1.129 296 I CB -0.428 37.457 38.000 -0.191 0.000 1.008 296 I HN 0.156 nan 8.210 nan 0.000 0.413 297 D N 2.440 122.778 120.400 -0.104 0.000 2.746 297 D HA -0.136 4.506 4.640 0.004 0.000 0.241 297 D C -0.174 175.995 176.300 -0.218 0.000 1.140 297 D CA 0.732 54.673 54.000 -0.099 0.000 0.707 297 D CB -0.761 40.020 40.800 -0.032 0.000 1.034 297 D HN 0.455 nan 8.370 nan 0.000 0.423 298 K N -0.063 120.142 120.400 -0.325 0.000 3.084 298 K HA 0.166 4.488 4.320 0.004 0.000 0.172 298 K C -1.718 174.646 176.600 -0.394 0.000 1.078 298 K CA -1.230 54.713 56.287 -0.574 0.000 0.875 298 K CB 1.689 33.580 32.500 -1.015 0.000 1.064 298 K HN 0.105 nan 8.250 nan 0.000 0.597 299 P HA -0.199 nan 4.420 nan 0.000 0.218 299 P C 0.937 178.185 177.300 -0.087 0.000 1.149 299 P CA 1.198 64.217 63.100 -0.135 0.000 0.817 299 P CB 0.361 32.007 31.700 -0.091 0.000 0.785 300 E N -1.026 119.092 120.200 -0.136 0.000 2.333 300 E HA -0.180 4.172 4.350 0.004 0.000 0.198 300 E C 1.368 178.041 176.600 0.122 0.000 1.007 300 E CA 0.915 57.291 56.400 -0.040 0.000 0.845 300 E CB -1.116 28.530 29.700 -0.089 0.000 0.766 300 E HN 0.323 nan 8.360 nan 0.000 0.507 301 W N 1.754 122.952 121.300 -0.171 0.000 3.003 301 W HA 0.245 4.908 4.660 0.005 0.000 0.257 301 W C 1.836 178.445 176.519 0.150 0.000 1.308 301 W CA -0.422 56.853 57.345 -0.116 0.000 1.529 301 W CB -0.053 29.268 29.460 -0.231 0.000 1.115 301 W HN 0.093 nan 8.180 nan 0.000 0.659 302 K N 0.049 120.584 120.400 0.226 0.000 2.057 302 K HA -0.133 4.189 4.320 0.004 0.000 0.207 302 K C 0.931 177.684 176.600 0.254 0.000 1.049 302 K CA 1.561 57.968 56.287 0.200 0.000 0.931 302 K CB -0.123 32.420 32.500 0.072 0.000 0.714 302 K HN 0.015 nan 8.250 nan 0.000 0.440 303 D N 0.366 120.880 120.400 0.191 0.000 2.379 303 D HA -0.034 4.608 4.640 0.004 0.000 0.208 303 D C -0.030 176.363 176.300 0.155 0.000 1.065 303 D CA 0.220 54.311 54.000 0.151 0.000 0.848 303 D CB 0.133 40.993 40.800 0.100 0.000 0.949 303 D HN 0.076 nan 8.370 nan 0.000 0.509 304 D N 1.704 122.230 120.400 0.210 0.000 2.358 304 D HA 0.034 4.676 4.640 0.004 0.000 0.258 304 D C -1.606 174.789 176.300 0.158 0.000 1.223 304 D CA -1.832 52.290 54.000 0.203 0.000 0.886 304 D CB 1.994 42.974 40.800 0.301 0.000 1.120 304 D HN -0.104 nan 8.370 nan 0.000 0.482 305 P HA -0.100 nan 4.420 nan 0.000 0.221 305 P C 0.689 177.940 177.300 -0.083 0.000 1.145 305 P CA 0.906 64.005 63.100 -0.002 0.000 0.795 305 P CB 0.259 31.952 31.700 -0.011 0.000 0.775 306 A N -2.812 119.960 122.820 -0.080 0.000 2.167 306 A HA -0.053 4.269 4.320 0.004 0.000 0.214 306 A C 1.140 178.372 177.584 -0.586 0.000 1.151 306 A CA 1.055 52.911 52.037 -0.302 0.000 0.735 306 A CB -0.961 17.864 19.000 -0.292 0.000 0.802 306 A HN 0.196 nan 8.150 nan 0.000 0.467 307 Y N -1.107 119.001 120.300 -0.320 0.000 2.441 307 Y HA 0.067 4.620 4.550 0.005 0.000 0.266 307 Y C 1.518 176.965 175.900 -0.755 0.000 1.093 307 Y CA 0.094 57.888 58.100 -0.509 0.000 1.246 307 Y CB 0.094 38.363 38.460 -0.318 0.000 1.262 307 Y HN 0.461 nan 8.280 nan 0.000 0.518 308 N N 0.667 119.242 118.700 -0.208 0.000 2.449 308 N HA 0.022 4.764 4.740 0.004 0.000 0.191 308 N C -0.098 175.262 175.510 -0.252 0.000 1.161 308 N CA 0.696 53.608 53.050 -0.229 0.000 0.863 308 N CB -0.372 38.229 38.487 0.190 0.000 0.980 308 N HN 0.194 nan 8.380 nan 0.000 0.458 309 T N -5.368 108.992 114.554 -0.324 0.000 2.903 309 T HA 0.329 4.682 4.350 0.004 0.000 0.299 309 T C 0.258 174.809 174.700 -0.248 0.000 1.093 309 T CA -1.003 60.981 62.100 -0.194 0.000 1.002 309 T CB 0.751 69.554 68.868 -0.108 0.000 1.127 309 T HN -0.063 nan 8.240 nan 0.000 0.488 310 F N 2.068 121.881 119.950 -0.229 0.000 2.069 310 F HA -0.062 4.467 4.527 0.003 0.000 0.298 310 F C 2.032 177.704 175.800 -0.213 0.000 1.113 310 F CA 1.976 59.847 58.000 -0.215 0.000 1.214 310 F CB -0.420 38.501 39.000 -0.132 0.000 0.978 310 F HN 0.719 nan 8.300 nan 0.000 0.474 311 E N 0.412 120.478 120.200 -0.223 0.000 2.085 311 E HA -0.115 4.237 4.350 0.004 0.000 0.194 311 E C 2.474 178.844 176.600 -0.383 0.000 0.994 311 E CA 1.363 57.588 56.400 -0.291 0.000 0.801 311 E CB -1.204 28.444 29.700 -0.086 0.000 0.743 311 E HN 0.541 nan 8.360 nan 0.000 0.453 312 G N 0.248 108.835 108.800 -0.356 0.000 2.448 312 G HA2 -0.239 3.723 3.960 0.004 0.000 0.218 312 G HA3 -0.239 3.723 3.960 0.004 0.000 0.218 312 G C 1.471 176.054 174.900 -0.527 0.000 1.135 312 G CA 0.286 45.153 45.100 -0.389 0.000 0.784 312 G HN 0.117 nan 8.290 nan 0.000 0.543 313 R N -0.171 119.959 120.500 -0.617 0.000 2.240 313 R HA 0.130 4.472 4.340 0.004 0.000 0.203 313 R C 2.442 178.377 176.300 -0.609 0.000 1.011 313 R CA 0.139 55.836 56.100 -0.672 0.000 1.007 313 R CB -0.123 29.755 30.300 -0.704 0.000 0.911 313 R HN 0.255 nan 8.270 nan 0.000 0.468 314 V N 2.647 122.171 119.914 -0.650 0.000 2.317 314 V HA -0.287 3.835 4.120 0.004 0.000 0.251 314 V C 1.701 177.570 176.094 -0.375 0.000 1.065 314 V CA 2.349 64.321 62.300 -0.547 0.000 1.049 314 V CB -0.535 30.986 31.823 -0.503 0.000 0.651 314 V HN 0.492 nan 8.190 nan 0.000 0.450 315 D N 0.096 120.285 120.400 -0.352 0.000 2.340 315 D HA -0.083 4.559 4.640 0.004 0.000 0.220 315 D C 1.312 177.439 176.300 -0.288 0.000 1.039 315 D CA 0.620 54.455 54.000 -0.275 0.000 0.866 315 D CB -0.218 40.441 40.800 -0.236 0.000 0.913 315 D HN 0.693 nan 8.370 nan 0.000 0.523 316 K N -0.681 119.499 120.400 -0.367 0.000 2.582 316 K HA 0.105 4.427 4.320 0.004 0.000 0.204 316 K C 1.157 177.535 176.600 -0.371 0.000 1.221 316 K CA -0.468 55.609 56.287 -0.350 0.000 1.048 316 K CB -0.284 31.958 32.500 -0.430 0.000 1.011 316 K HN -0.039 nan 8.250 nan 0.000 0.597 317 L N 1.705 122.682 121.223 -0.410 0.000 2.021 317 L HA -0.134 4.209 4.340 0.004 0.000 0.215 317 L C 2.013 178.661 176.870 -0.371 0.000 1.074 317 L CA 1.982 56.563 54.840 -0.431 0.000 0.760 317 L CB -0.378 41.471 42.059 -0.350 0.000 0.889 317 L HN 0.281 nan 8.230 nan 0.000 0.433 318 M N -1.203 118.159 119.600 -0.395 0.000 2.213 318 M HA -0.148 4.335 4.480 0.004 0.000 0.263 318 M C 1.849 178.032 176.300 -0.195 0.000 1.062 318 M CA 1.195 56.223 55.300 -0.453 0.000 1.105 318 M CB -1.473 30.395 32.600 -1.221 0.000 1.385 318 M HN 0.245 nan 8.290 nan 0.000 0.417 319 D N 0.468 120.779 120.400 -0.149 0.000 2.149 319 D HA 0.001 4.644 4.640 0.004 0.000 0.201 319 D C 2.195 178.528 176.300 0.054 0.000 0.972 319 D CA 0.925 54.918 54.000 -0.012 0.000 0.835 319 D CB -0.084 40.704 40.800 -0.020 0.000 0.966 319 D HN 0.348 nan 8.370 nan 0.000 0.476 320 I N -0.000 120.547 120.570 -0.038 0.000 2.252 320 I HA -0.246 3.926 4.170 0.004 0.000 0.245 320 I C 1.955 178.117 176.117 0.075 0.000 1.102 320 I CA 0.715 62.048 61.300 0.055 0.000 1.385 320 I CB -0.191 37.741 38.000 -0.113 0.000 1.064 320 I HN -0.109 nan 8.210 nan 0.000 0.414 321 F N 0.556 120.506 119.950 0.001 0.000 2.134 321 F HA -0.232 4.296 4.527 0.003 0.000 0.299 321 F C 2.972 178.737 175.800 -0.057 0.000 1.097 321 F CA 1.649 59.624 58.000 -0.042 0.000 1.264 321 F CB -1.028 37.894 39.000 -0.130 0.000 1.001 321 F HN -0.000 nan 8.300 nan 0.000 0.479 322 S N -0.376 115.426 115.700 0.171 0.000 2.370 322 S HA -0.270 4.202 4.470 0.004 0.000 0.226 322 S C 2.082 176.742 174.600 0.099 0.000 1.033 322 S CA 1.463 59.735 58.200 0.120 0.000 1.011 322 S CB -0.676 62.605 63.200 0.134 0.000 0.852 322 S HN 0.336 nan 8.310 nan 0.000 0.457 323 F N 1.619 121.572 119.950 0.006 0.000 2.187 323 F HA 0.177 4.706 4.527 0.003 0.000 0.295 323 F C 1.828 177.536 175.800 -0.153 0.000 1.091 323 F CA 1.010 58.998 58.000 -0.019 0.000 1.308 323 F CB -0.460 38.597 39.000 0.095 0.000 1.030 323 F HN 0.198 nan 8.300 nan 0.000 0.487 324 I N 0.533 120.945 120.570 -0.263 0.000 2.163 324 I HA -0.338 3.834 4.170 0.004 0.000 0.243 324 I C 2.495 178.010 176.117 -1.003 0.000 1.085 324 I CA 2.016 62.926 61.300 -0.650 0.000 1.347 324 I CB -0.688 36.974 38.000 -0.563 0.000 1.044 324 I HN 0.251 nan 8.210 nan 0.000 0.408 325 E N 0.430 120.232 120.200 -0.663 0.000 2.171 325 E HA -0.277 4.075 4.350 0.004 0.000 0.197 325 E C 2.041 178.335 176.600 -0.511 0.000 0.997 325 E CA 1.792 57.837 56.400 -0.592 0.000 0.810 325 E CB -0.012 29.566 29.700 -0.202 0.000 0.738 325 E HN 0.353 nan 8.360 nan 0.000 0.467 326 T N 0.315 114.600 114.554 -0.448 0.000 2.803 326 T HA -0.113 4.239 4.350 0.004 0.000 0.269 326 T C 1.384 175.900 174.700 -0.307 0.000 1.052 326 T CA 1.172 63.073 62.100 -0.331 0.000 1.136 326 T CB 0.017 68.661 68.868 -0.373 0.000 0.864 326 T HN 0.071 nan 8.240 nan 0.000 0.467 327 K N 0.472 120.596 120.400 -0.461 0.000 2.459 327 K HA 0.112 4.434 4.320 0.004 0.000 0.193 327 K C 0.782 177.555 176.600 0.288 0.000 1.030 327 K CA 0.426 56.634 56.287 -0.131 0.000 1.026 327 K CB -0.067 32.367 32.500 -0.109 0.000 0.809 327 K HN 0.425 nan 8.250 nan 0.000 0.504 328 F N -0.031 119.933 119.950 0.023 0.000 2.678 328 F HA 0.323 4.853 4.527 0.004 0.000 0.305 328 F C 1.931 177.756 175.800 0.041 0.000 1.090 328 F CA -1.199 56.841 58.000 0.067 0.000 1.272 328 F CB -0.958 38.058 39.000 0.028 0.000 1.060 328 F HN -0.126 nan 8.300 nan 0.000 0.576 329 A N 0.065 122.990 122.820 0.176 0.000 1.958 329 A HA -0.204 4.119 4.320 0.004 0.000 0.221 329 A C 1.461 179.120 177.584 0.125 0.000 1.178 329 A CA 2.205 54.325 52.037 0.138 0.000 0.642 329 A CB -0.544 18.508 19.000 0.087 0.000 0.816 329 A HN 0.214 nan 8.150 nan 0.000 0.453 330 D N -0.452 120.009 120.400 0.101 0.000 2.525 330 D HA 0.219 4.862 4.640 0.004 0.000 0.229 330 D C -0.241 176.092 176.300 0.055 0.000 1.202 330 D CA 0.241 54.278 54.000 0.062 0.000 0.828 330 D CB 0.315 41.131 40.800 0.027 0.000 1.008 330 D HN 0.494 nan 8.370 nan 0.000 0.493 331 K N 0.822 121.275 120.400 0.088 0.000 2.477 331 K HA 0.287 4.609 4.320 0.004 0.000 0.255 331 K C -0.720 175.914 176.600 0.057 0.000 0.952 331 K CA -0.914 55.411 56.287 0.064 0.000 0.826 331 K CB 2.241 34.782 32.500 0.070 0.000 1.331 331 K HN -0.122 nan 8.250 nan 0.000 0.437 332 D N 0.269 120.697 120.400 0.047 0.000 2.432 332 D HA 0.146 4.789 4.640 0.004 0.000 0.258 332 D C 0.554 176.822 176.300 -0.052 0.000 1.146 332 D CA -0.554 53.462 54.000 0.026 0.000 1.015 332 D CB 0.854 41.708 40.800 0.089 0.000 1.107 332 D HN 0.311 nan 8.370 nan 0.000 0.529 333 K N -0.412 119.878 120.400 -0.184 0.000 2.032 333 K HA -0.216 4.107 4.320 0.004 0.000 0.218 333 K C 1.829 178.230 176.600 -0.332 0.000 1.054 333 K CA 2.111 58.183 56.287 -0.358 0.000 0.941 333 K CB -0.571 31.514 32.500 -0.692 0.000 0.720 333 K HN 0.431 nan 8.250 nan 0.000 0.449 334 F N 1.299 121.268 119.950 0.031 0.000 2.134 334 F HA -0.147 4.383 4.527 0.004 0.000 0.299 334 F C 2.265 178.087 175.800 0.036 0.000 1.097 334 F CA 1.129 59.149 58.000 0.033 0.000 1.264 334 F CB -0.372 38.648 39.000 0.032 0.000 1.001 334 F HN 0.105 nan 8.300 nan 0.000 0.479 335 E N 0.378 120.688 120.200 0.183 0.000 2.051 335 E HA -0.165 4.187 4.350 0.004 0.000 0.192 335 E C 2.379 179.058 176.600 0.131 0.000 0.991 335 E CA 1.528 58.005 56.400 0.128 0.000 0.799 335 E CB -0.495 29.251 29.700 0.077 0.000 0.748 335 E HN 0.214 nan 8.360 nan 0.000 0.449 336 V N 1.396 121.331 119.914 0.034 0.000 2.343 336 V HA -0.243 3.880 4.120 0.004 0.000 0.247 336 V C 2.321 178.412 176.094 -0.006 0.000 1.051 336 V CA 2.166 64.421 62.300 -0.076 0.000 1.036 336 V CB -0.717 30.796 31.823 -0.517 0.000 0.654 336 V HN 0.342 nan 8.190 nan 0.000 0.451 337 T N -0.481 114.080 114.554 0.011 0.000 2.788 337 T HA -0.200 4.152 4.350 0.004 0.000 0.268 337 T C 1.786 176.564 174.700 0.130 0.000 1.044 337 T CA 1.667 63.805 62.100 0.064 0.000 1.139 337 T CB -0.195 68.719 68.868 0.076 0.000 0.867 337 T HN 0.600 nan 8.240 nan 0.000 0.454 338 E N -0.262 120.040 120.200 0.170 0.000 2.047 338 E HA -0.123 4.229 4.350 0.004 0.000 0.191 338 E C 1.975 178.735 176.600 0.267 0.000 0.987 338 E CA 0.857 57.368 56.400 0.185 0.000 0.799 338 E CB -0.191 29.609 29.700 0.166 0.000 0.752 338 E HN 0.487 nan 8.360 nan 0.000 0.449 339 W N 1.883 123.230 121.300 0.078 0.000 2.321 339 W HA -0.228 4.434 4.660 0.004 0.000 0.306 339 W C 2.264 178.927 176.519 0.240 0.000 1.217 339 W CA 1.990 59.416 57.345 0.135 0.000 1.257 339 W CB -0.717 28.803 29.460 0.100 0.000 1.145 339 W HN 0.036 nan 8.180 nan 0.000 0.509 340 A N 0.322 123.265 122.820 0.205 0.000 1.930 340 A HA 0.061 4.383 4.320 0.004 0.000 0.217 340 A C 2.194 179.883 177.584 0.175 0.000 1.175 340 A CA 2.553 54.658 52.037 0.113 0.000 0.627 340 A CB -1.409 17.645 19.000 0.090 0.000 0.815 340 A HN 0.368 nan 8.150 nan 0.000 0.443 341 A N -0.464 122.448 122.820 0.153 0.000 1.978 341 A HA -0.255 4.067 4.320 0.004 0.000 0.220 341 A C 2.064 179.711 177.584 0.106 0.000 1.170 341 A CA 1.720 53.825 52.037 0.114 0.000 0.636 341 A CB -0.603 18.457 19.000 0.101 0.000 0.810 341 A HN 0.672 nan 8.150 nan 0.000 0.448 342 Q N -1.926 117.953 119.800 0.131 0.000 2.181 342 Q HA -0.193 4.149 4.340 0.004 0.000 0.205 342 Q C 1.249 177.183 176.000 -0.110 0.000 0.980 342 Q CA 1.719 57.526 55.803 0.007 0.000 0.862 342 Q CB -0.250 28.481 28.738 -0.011 0.000 0.905 342 Q HN 0.902 nan 8.270 nan 0.000 0.429 343 Y N -1.177 119.142 120.300 0.033 0.000 2.466 343 Y HA 0.182 4.735 4.550 0.004 0.000 0.272 343 Y C 1.514 177.416 175.900 0.002 0.000 1.169 343 Y CA 0.385 58.490 58.100 0.009 0.000 1.285 343 Y CB 0.730 39.176 38.460 -0.024 0.000 1.078 343 Y HN 0.190 nan 8.280 nan 0.000 0.523 344 G N 1.039 109.911 108.800 0.121 0.000 2.148 344 G HA2 -0.313 3.649 3.960 0.004 0.000 0.254 344 G HA3 -0.313 3.649 3.960 0.004 0.000 0.254 344 G C 0.088 175.017 174.900 0.049 0.000 0.981 344 G CA 0.085 45.227 45.100 0.070 0.000 0.670 344 G HN 0.326 nan 8.290 nan 0.000 0.528 345 I N 1.465 122.060 120.570 0.042 0.000 2.416 345 I HA 0.242 4.414 4.170 0.004 0.000 0.288 345 I C -1.808 174.250 176.117 -0.097 0.000 1.051 345 I CA -2.132 59.130 61.300 -0.062 0.000 1.375 345 I CB 1.098 39.006 38.000 -0.153 0.000 1.407 345 I HN -0.152 nan 8.210 nan 0.000 0.516 346 P HA 0.012 nan 4.420 nan 0.000 0.263 346 P C -0.874 176.368 177.300 -0.096 0.000 1.247 346 P CA 0.027 63.092 63.100 -0.058 0.000 0.876 346 P CB 0.097 31.784 31.700 -0.023 0.000 0.928 347 C N 4.055 123.334 119.300 -0.035 0.000 2.608 347 C HA 0.851 5.313 4.460 0.004 0.000 0.325 347 C C -0.090 174.939 174.990 0.064 0.000 1.147 347 C CA -0.122 58.901 59.018 0.009 0.000 1.359 347 C CB 0.934 28.674 27.740 0.000 0.000 1.912 347 C HN 0.644 nan 8.230 nan 0.000 0.466 348 G N 5.625 114.487 108.800 0.104 0.000 2.620 348 G HA2 0.797 4.759 3.960 0.004 0.000 0.301 348 G HA3 0.797 4.759 3.960 0.004 0.000 0.301 348 G C -3.282 171.660 174.900 0.069 0.000 1.347 348 G CA -0.906 44.243 45.100 0.083 0.000 0.971 348 G HN 0.634 nan 8.290 nan 0.000 0.488 349 P HA 0.337 nan 4.420 nan 0.000 0.279 349 P C -0.275 177.018 177.300 -0.012 0.000 1.252 349 P CA -0.427 62.632 63.100 -0.069 0.000 0.811 349 P CB 2.048 33.575 31.700 -0.288 0.000 1.035 350 V N 3.823 123.739 119.914 0.003 0.000 2.405 350 V HA 0.090 4.212 4.120 0.004 0.000 0.264 350 V C 0.908 177.009 176.094 0.011 0.000 1.048 350 V CA 0.047 62.362 62.300 0.025 0.000 0.966 350 V CB -0.019 31.839 31.823 0.058 0.000 1.015 350 V HN 0.482 nan 8.190 nan 0.000 0.477 351 M N 4.739 124.353 119.600 0.023 0.000 2.146 351 M HA 0.276 4.758 4.480 0.004 0.000 0.357 351 M C 0.533 176.857 176.300 0.040 0.000 1.261 351 M CA 0.250 55.581 55.300 0.052 0.000 1.106 351 M CB 1.194 33.829 32.600 0.060 0.000 1.612 351 M HN 0.750 nan 8.290 nan 0.000 0.470 352 S N 3.208 118.943 115.700 0.059 0.000 2.617 352 S HA 0.343 4.815 4.470 0.004 0.000 0.269 352 S C 1.247 175.859 174.600 0.021 0.000 1.292 352 S CA -0.746 57.480 58.200 0.042 0.000 1.010 352 S CB 1.135 64.372 63.200 0.062 0.000 0.944 352 S HN 0.635 nan 8.310 nan 0.000 0.536 353 M N 1.417 121.017 119.600 0.000 0.000 2.108 353 M HA -0.085 4.397 4.480 0.004 0.000 0.261 353 M C 2.101 178.370 176.300 -0.051 0.000 1.066 353 M CA 1.803 57.086 55.300 -0.029 0.000 1.107 353 M CB -1.653 30.929 32.600 -0.031 0.000 1.356 353 M HN 0.947 nan 8.290 nan 0.000 0.406 354 K N 0.413 120.804 120.400 -0.015 0.000 2.032 354 K HA -0.207 4.115 4.320 0.004 0.000 0.209 354 K C 1.806 178.396 176.600 -0.015 0.000 1.048 354 K CA 1.789 58.071 56.287 -0.009 0.000 0.927 354 K CB 0.009 32.553 32.500 0.074 0.000 0.712 354 K HN 0.395 nan 8.250 nan 0.000 0.441 355 E N 0.119 120.344 120.200 0.041 0.000 2.072 355 E HA -0.177 4.175 4.350 0.004 0.000 0.191 355 E C 1.946 178.552 176.600 0.011 0.000 0.985 355 E CA 0.844 57.286 56.400 0.071 0.000 0.801 355 E CB 0.025 29.807 29.700 0.137 0.000 0.750 355 E HN 0.141 nan 8.360 nan 0.000 0.452 356 L N 0.583 121.793 121.223 -0.022 0.000 2.083 356 L HA -0.112 4.230 4.340 0.004 0.000 0.209 356 L C 2.287 179.091 176.870 -0.110 0.000 1.083 356 L CA 1.686 56.499 54.840 -0.045 0.000 0.752 356 L CB -1.182 40.852 42.059 -0.042 0.000 0.899 356 L HN 0.077 nan 8.230 nan 0.000 0.433 357 A N -1.669 121.013 122.820 -0.229 0.000 2.015 357 A HA -0.160 4.162 4.320 0.004 0.000 0.219 357 A C 1.431 178.756 177.584 -0.433 0.000 1.163 357 A CA 1.252 53.058 52.037 -0.384 0.000 0.646 357 A CB -0.528 18.129 19.000 -0.572 0.000 0.806 357 A HN 0.577 nan 8.150 nan 0.000 0.448 358 H N -1.026 118.046 119.070 0.003 0.000 2.512 358 H HA 0.195 4.753 4.556 0.004 0.000 0.276 358 H C -0.939 174.383 175.328 -0.010 0.000 1.126 358 H CA -0.721 55.324 56.048 -0.004 0.000 1.060 358 H CB -0.321 29.441 29.762 -0.001 0.000 1.646 358 H HN 0.522 nan 8.280 nan 0.000 0.571 359 D N 1.955 122.379 120.400 0.040 0.000 2.348 359 D HA 0.082 4.724 4.640 0.004 0.000 0.253 359 D C -1.435 174.871 176.300 0.010 0.000 1.161 359 D CA -1.643 52.370 54.000 0.022 0.000 0.876 359 D CB 1.990 42.794 40.800 0.008 0.000 1.160 359 D HN -0.021 nan 8.370 nan 0.000 0.459 360 P HA -0.126 nan 4.420 nan 0.000 0.215 360 P C 1.172 178.464 177.300 -0.014 0.000 1.157 360 P CA 0.845 63.941 63.100 -0.006 0.000 0.868 360 P CB 0.225 31.916 31.700 -0.014 0.000 0.788 361 S N -0.306 115.386 115.700 -0.014 0.000 2.359 361 S HA -0.165 4.307 4.470 0.004 0.000 0.222 361 S C 1.874 176.461 174.600 -0.021 0.000 1.038 361 S CA 1.311 59.501 58.200 -0.016 0.000 1.051 361 S CB -1.348 61.846 63.200 -0.010 0.000 0.944 361 S HN 0.104 nan 8.310 nan 0.000 0.433 362 L N 0.945 122.155 121.223 -0.022 0.000 2.127 362 L HA -0.203 4.139 4.340 0.004 0.000 0.211 362 L C 2.738 179.584 176.870 -0.040 0.000 1.089 362 L CA 1.307 56.128 54.840 -0.032 0.000 0.757 362 L CB -0.479 41.560 42.059 -0.034 0.000 0.899 362 L HN 0.361 nan 8.230 nan 0.000 0.434 363 Q N -0.250 119.530 119.800 -0.033 0.000 2.123 363 Q HA -0.197 4.146 4.340 0.004 0.000 0.199 363 Q C 2.272 178.246 176.000 -0.042 0.000 0.966 363 Q CA 1.182 56.962 55.803 -0.038 0.000 0.845 363 Q CB 0.060 28.783 28.738 -0.025 0.000 0.907 363 Q HN 0.316 nan 8.270 nan 0.000 0.439 364 K N 0.451 120.830 120.400 -0.035 0.000 2.057 364 K HA -0.132 4.190 4.320 0.004 0.000 0.207 364 K C 1.717 178.293 176.600 -0.041 0.000 1.049 364 K CA 1.639 57.906 56.287 -0.035 0.000 0.931 364 K CB 0.049 32.533 32.500 -0.027 0.000 0.714 364 K HN 0.259 nan 8.250 nan 0.000 0.440 365 V N -2.730 117.160 119.914 -0.041 0.000 3.623 365 V HA 0.306 4.428 4.120 0.004 0.000 0.271 365 V C 0.907 176.966 176.094 -0.058 0.000 1.248 365 V CA 0.617 62.890 62.300 -0.044 0.000 1.156 365 V CB -0.288 31.512 31.823 -0.038 0.000 0.870 365 V HN 0.457 nan 8.190 nan 0.000 0.453 366 G N -0.018 108.741 108.800 -0.068 0.000 2.137 366 G HA2 -0.265 3.697 3.960 0.004 0.000 0.237 366 G HA3 -0.265 3.697 3.960 0.004 0.000 0.237 366 G C 0.449 175.294 174.900 -0.091 0.000 1.002 366 G CA 0.660 45.707 45.100 -0.089 0.000 0.702 366 G HN 0.527 nan 8.290 nan 0.000 0.515 367 T N -0.847 113.661 114.554 -0.077 0.000 2.939 367 T HA 0.260 4.612 4.350 0.004 0.000 0.254 367 T C 1.135 175.791 174.700 -0.073 0.000 1.041 367 T CA 1.121 63.174 62.100 -0.078 0.000 1.142 367 T CB 0.452 69.277 68.868 -0.072 0.000 0.874 367 T HN 0.291 nan 8.240 nan 0.000 0.452 368 V N 3.054 122.928 119.914 -0.067 0.000 2.347 368 V HA 0.455 4.577 4.120 0.004 0.000 0.280 368 V C -0.534 175.518 176.094 -0.070 0.000 1.021 368 V CA -0.566 61.696 62.300 -0.063 0.000 0.847 368 V CB 1.341 33.130 31.823 -0.057 0.000 0.990 368 V HN 0.073 nan 8.190 nan 0.000 0.444 369 V N 4.376 124.242 119.914 -0.081 0.000 2.628 369 V HA 0.431 4.553 4.120 0.004 0.000 0.306 369 V C -0.006 176.020 176.094 -0.115 0.000 1.045 369 V CA -0.829 61.407 62.300 -0.106 0.000 0.905 369 V CB 2.094 33.826 31.823 -0.151 0.000 0.997 369 V HN 0.916 nan 8.190 nan 0.000 0.436 370 E N 2.997 123.128 120.200 -0.114 0.000 2.130 370 E HA 0.428 4.780 4.350 0.004 0.000 0.284 370 E C -1.144 175.344 176.600 -0.187 0.000 1.018 370 E CA -0.424 55.898 56.400 -0.130 0.000 0.817 370 E CB 1.426 31.078 29.700 -0.079 0.000 1.078 370 E HN 0.510 nan 8.360 nan 0.000 0.396 371 V N 5.333 125.056 119.914 -0.318 0.000 2.461 371 V HA 0.082 4.204 4.120 0.004 0.000 0.275 371 V C 0.121 176.080 176.094 -0.226 0.000 1.047 371 V CA -0.699 61.400 62.300 -0.334 0.000 0.955 371 V CB 1.385 32.854 31.823 -0.590 0.000 0.988 371 V HN 0.514 nan 8.190 nan 0.000 0.471 372 V N 4.725 124.566 119.914 -0.122 0.000 2.387 372 V HA 0.192 4.315 4.120 0.004 0.000 0.260 372 V C 0.225 176.307 176.094 -0.019 0.000 1.054 372 V CA 0.121 62.385 62.300 -0.059 0.000 0.967 372 V CB 0.790 32.588 31.823 -0.040 0.000 1.036 372 V HN 0.907 nan 8.190 nan 0.000 0.481 373 D N 4.319 124.727 120.400 0.013 0.000 2.408 373 D HA 0.165 4.807 4.640 0.004 0.000 0.261 373 D C 1.212 177.550 176.300 0.063 0.000 1.190 373 D CA -0.400 53.641 54.000 0.069 0.000 0.910 373 D CB 1.359 42.250 40.800 0.151 0.000 1.097 373 D HN 0.752 nan 8.370 nan 0.000 0.522 374 E N 2.487 122.716 120.200 0.048 0.000 2.265 374 E HA -0.123 4.230 4.350 0.004 0.000 0.196 374 E C 1.361 177.988 176.600 0.045 0.000 0.996 374 E CA 0.671 57.095 56.400 0.039 0.000 0.832 374 E CB 0.247 29.965 29.700 0.030 0.000 0.756 374 E HN 0.497 nan 8.360 nan 0.000 0.491 375 I N 0.547 121.151 120.570 0.058 0.000 2.429 375 I HA -0.068 4.104 4.170 0.004 0.000 0.247 375 I C 2.434 178.589 176.117 0.064 0.000 1.099 375 I CA 0.642 61.976 61.300 0.056 0.000 1.422 375 I CB -0.054 37.981 38.000 0.059 0.000 1.112 375 I HN -0.010 nan 8.210 nan 0.000 0.430 376 R N 0.941 121.494 120.500 0.088 0.000 2.265 376 R HA 0.341 4.683 4.340 0.004 0.000 0.194 376 R C 0.405 176.762 176.300 0.095 0.000 0.931 376 R CA 0.474 56.630 56.100 0.093 0.000 1.032 376 R CB 0.603 30.975 30.300 0.120 0.000 0.980 376 R HN 0.385 nan 8.270 nan 0.000 0.497 377 G N 1.734 110.591 108.800 0.096 0.000 2.697 377 G HA2 -0.181 3.781 3.960 0.004 0.000 0.686 377 G HA3 -0.181 3.781 3.960 0.004 0.000 0.686 377 G C -1.115 173.853 174.900 0.114 0.000 1.179 377 G CA -1.082 44.069 45.100 0.085 0.000 0.765 377 G HN 0.083 nan 8.290 nan 0.000 0.649 378 N N 0.773 119.517 118.700 0.072 0.000 2.344 378 N HA 0.488 5.230 4.740 0.004 0.000 0.236 378 N C 0.488 176.065 175.510 0.111 0.000 1.279 378 N CA 1.163 54.237 53.050 0.040 0.000 0.882 378 N CB 0.543 39.028 38.487 -0.004 0.000 1.110 378 N HN 1.110 nan 8.380 nan 0.000 0.436 379 H N -2.322 116.765 119.070 0.029 0.000 3.037 379 H HA 0.559 5.117 4.556 0.004 0.000 0.355 379 H C -1.229 174.107 175.328 0.013 0.000 1.263 379 H CA -0.944 55.122 56.048 0.030 0.000 1.129 379 H CB 0.305 30.092 29.762 0.042 0.000 1.861 379 H HN 0.267 nan 8.280 nan 0.000 0.546 380 L N 1.115 122.422 121.223 0.140 0.000 2.421 380 L HA 0.636 4.978 4.340 0.004 0.000 0.263 380 L C 0.359 177.317 176.870 0.146 0.000 1.122 380 L CA -0.370 54.500 54.840 0.050 0.000 0.804 380 L CB 1.698 43.774 42.059 0.028 0.000 1.150 380 L HN 0.894 nan 8.230 nan 0.000 0.457 381 T N 0.327 114.902 114.554 0.034 0.000 2.762 381 T HA 0.495 4.847 4.350 0.004 0.000 0.301 381 T C -1.377 173.313 174.700 -0.017 0.000 1.299 381 T CA -0.401 61.726 62.100 0.044 0.000 1.005 381 T CB 1.740 70.670 68.868 0.103 0.000 1.377 381 T HN 0.168 nan 8.240 nan 0.000 0.504 382 V N 2.687 122.582 119.914 -0.031 0.000 2.407 382 V HA 0.649 4.771 4.120 0.004 0.000 0.278 382 V C 1.310 177.427 176.094 0.038 0.000 1.037 382 V CA 0.044 62.320 62.300 -0.040 0.000 0.900 382 V CB 1.008 32.781 31.823 -0.083 0.000 0.983 382 V HN 1.044 nan 8.190 nan 0.000 0.459 383 G N 2.955 111.752 108.800 -0.006 0.000 2.546 383 G HA2 0.534 4.496 3.960 0.004 0.000 0.239 383 G HA3 0.534 4.496 3.960 0.004 0.000 0.239 383 G C 0.113 175.059 174.900 0.077 0.000 1.476 383 G CA -0.076 45.032 45.100 0.012 0.000 1.064 383 G HN 1.055 nan 8.290 nan 0.000 0.561 384 A N 0.697 123.546 122.820 0.048 0.000 2.404 384 A HA 0.531 4.853 4.320 0.004 0.000 0.273 384 A C -0.868 176.538 177.584 -0.297 0.000 1.144 384 A CA -1.017 51.001 52.037 -0.032 0.000 0.806 384 A CB 0.723 19.856 19.000 0.222 0.000 1.080 384 A HN 0.407 nan 8.150 nan 0.000 0.509 385 P HA -0.010 nan 4.420 nan 0.000 0.233 385 P C -0.277 176.759 177.300 -0.440 0.000 1.167 385 P CA 0.694 63.479 63.100 -0.525 0.000 0.770 385 P CB -0.116 31.273 31.700 -0.519 0.000 0.837 386 F N 0.642 120.626 119.950 0.056 0.000 2.415 386 F HA 0.529 5.058 4.527 0.003 0.000 0.348 386 F C 0.618 176.394 175.800 -0.040 0.000 1.119 386 F CA -1.482 56.484 58.000 -0.057 0.000 1.069 386 F CB 0.695 39.653 39.000 -0.070 0.000 1.124 386 F HN -0.425 nan 8.300 nan 0.000 0.472 387 K N 3.685 124.062 120.400 -0.039 0.000 2.182 387 K HA 0.558 4.880 4.320 0.004 0.000 0.262 387 K C -1.279 175.249 176.600 -0.121 0.000 0.957 387 K CA -0.606 55.701 56.287 0.033 0.000 0.842 387 K CB 1.774 34.275 32.500 0.001 0.000 1.099 387 K HN 0.476 nan 8.250 nan 0.000 0.438 388 F N -0.213 119.801 119.950 0.106 0.000 2.538 388 F HA 0.174 4.703 4.527 0.004 0.000 0.325 388 F C 1.745 177.592 175.800 0.078 0.000 1.066 388 F CA -0.890 57.186 58.000 0.126 0.000 0.946 388 F CB 1.561 40.709 39.000 0.246 0.000 1.199 388 F HN 0.547 nan 8.300 nan 0.000 0.473 389 S N 0.101 115.949 115.700 0.247 0.000 2.428 389 S HA 0.048 4.520 4.470 0.004 0.000 0.230 389 S C 1.277 175.966 174.600 0.149 0.000 1.014 389 S CA 0.804 59.092 58.200 0.146 0.000 0.957 389 S CB -0.399 62.861 63.200 0.101 0.000 0.784 389 S HN 0.869 nan 8.310 nan 0.000 0.499 390 G N 0.416 109.339 108.800 0.206 0.000 4.637 390 G HA2 0.531 4.493 3.960 0.004 0.000 0.294 390 G HA3 0.531 4.493 3.960 0.004 0.000 0.294 390 G C -0.841 174.197 174.900 0.231 0.000 1.215 390 G CA -0.457 44.741 45.100 0.164 0.000 0.943 390 G HN 0.374 nan 8.290 nan 0.000 0.572 391 F N 0.472 120.447 119.950 0.042 0.000 2.652 391 F HA 0.521 5.050 4.527 0.003 0.000 0.320 391 F C -2.006 173.799 175.800 0.008 0.000 1.115 391 F CA -1.044 56.932 58.000 -0.041 0.000 1.053 391 F CB 1.770 40.632 39.000 -0.229 0.000 1.297 391 F HN -0.031 nan 8.300 nan 0.000 0.471 392 Q N 6.416 125.781 119.800 -0.724 0.000 2.310 392 Q HA 0.448 4.790 4.340 0.004 0.000 0.270 392 Q C -2.710 172.751 176.000 -0.898 0.000 1.025 392 Q CA -1.966 53.419 55.803 -0.696 0.000 0.772 392 Q CB 2.497 31.066 28.738 -0.282 0.000 1.253 392 Q HN 0.388 nan 8.270 nan 0.000 0.450 393 P HA 0.109 nan 4.420 nan 0.000 0.271 393 P C -0.797 176.323 177.300 -0.300 0.000 1.216 393 P CA -0.016 62.797 63.100 -0.477 0.000 0.776 393 P CB 0.706 32.196 31.700 -0.350 0.000 0.881 394 E N 2.361 122.452 120.200 -0.181 0.000 2.149 394 E HA 0.310 4.662 4.350 0.004 0.000 0.255 394 E C -0.409 176.076 176.600 -0.192 0.000 0.888 394 E CA -0.347 55.961 56.400 -0.153 0.000 0.742 394 E CB 0.676 30.338 29.700 -0.063 0.000 1.164 394 E HN 0.376 nan 8.360 nan 0.000 0.422 395 I N 3.087 123.479 120.570 -0.297 0.000 2.371 395 I HA 0.159 4.331 4.170 0.004 0.000 0.290 395 I C 0.544 176.573 176.117 -0.146 0.000 1.028 395 I CA -0.195 60.902 61.300 -0.338 0.000 1.345 395 I CB 0.858 38.535 38.000 -0.537 0.000 1.407 395 I HN 0.387 nan 8.210 nan 0.000 0.501 396 T N 2.906 117.433 114.554 -0.044 0.000 2.908 396 T HA 0.504 4.856 4.350 0.004 0.000 0.290 396 T C -0.046 174.692 174.700 0.064 0.000 1.034 396 T CA -1.173 60.932 62.100 0.008 0.000 1.010 396 T CB 1.556 70.444 68.868 0.032 0.000 1.068 396 T HN 0.708 nan 8.240 nan 0.000 0.481 397 R N 1.227 121.772 120.500 0.076 0.000 2.758 397 R HA 0.455 4.797 4.340 0.004 0.000 0.263 397 R C 0.224 176.626 176.300 0.171 0.000 1.010 397 R CA -0.354 55.829 56.100 0.139 0.000 1.114 397 R CB -0.167 30.215 30.300 0.137 0.000 0.985 397 R HN 0.814 nan 8.270 nan 0.000 0.439 398 A N 3.983 126.928 122.820 0.208 0.000 2.425 398 A HA 0.318 4.640 4.320 0.004 0.000 0.249 398 A C -1.882 175.881 177.584 0.298 0.000 1.084 398 A CA -1.470 50.688 52.037 0.202 0.000 0.781 398 A CB -0.142 18.949 19.000 0.151 0.000 1.019 398 A HN 0.784 nan 8.150 nan 0.000 0.490 399 P HA 0.267 nan 4.420 nan 0.000 0.274 399 P C -0.583 176.906 177.300 0.316 0.000 1.237 399 P CA -0.095 63.225 63.100 0.367 0.000 0.793 399 P CB 0.642 32.605 31.700 0.438 0.000 0.977 400 L N 1.217 122.543 121.223 0.171 0.000 2.439 400 L HA 0.246 4.588 4.340 0.004 0.000 0.259 400 L C 0.985 177.884 176.870 0.049 0.000 1.129 400 L CA -1.267 53.614 54.840 0.068 0.000 0.803 400 L CB 0.197 42.267 42.059 0.019 0.000 1.161 400 L HN 0.266 nan 8.230 nan 0.000 0.462 401 L N 2.298 123.507 121.223 -0.023 0.000 2.584 401 L HA 0.173 4.515 4.340 0.004 0.000 0.272 401 L C 1.080 177.963 176.870 0.022 0.000 1.195 401 L CA 1.254 56.087 54.840 -0.012 0.000 0.920 401 L CB -0.031 41.996 42.059 -0.054 0.000 1.173 401 L HN 0.787 nan 8.230 nan 0.000 0.489 402 G N 2.886 111.721 108.800 0.058 0.000 2.180 402 G HA2 -0.389 3.573 3.960 0.004 0.000 0.263 402 G HA3 -0.389 3.573 3.960 0.004 0.000 0.263 402 G C 1.000 175.924 174.900 0.041 0.000 0.989 402 G CA 0.809 45.948 45.100 0.065 0.000 0.692 402 G HN 0.819 nan 8.290 nan 0.000 0.526 403 E N -0.437 119.761 120.200 -0.004 0.000 2.187 403 E HA -0.222 4.130 4.350 0.004 0.000 0.199 403 E C 1.421 177.804 176.600 -0.362 0.000 1.004 403 E CA 1.670 57.942 56.400 -0.212 0.000 0.813 403 E CB -0.070 29.421 29.700 -0.348 0.000 0.736 403 E HN 0.849 nan 8.360 nan 0.000 0.468 404 H N -1.808 117.289 119.070 0.045 0.000 2.512 404 H HA 0.222 4.780 4.556 0.004 0.000 0.276 404 H C 1.173 176.521 175.328 0.034 0.000 1.126 404 H CA 0.280 56.352 56.048 0.038 0.000 1.060 404 H CB 0.618 30.400 29.762 0.032 0.000 1.646 404 H HN -0.001 nan 8.280 nan 0.000 0.571 405 T N 0.149 114.778 114.554 0.125 0.000 2.652 405 T HA -0.189 4.163 4.350 0.004 0.000 0.267 405 T C 1.335 176.082 174.700 0.079 0.000 1.039 405 T CA 2.005 64.157 62.100 0.087 0.000 1.153 405 T CB -0.075 68.845 68.868 0.087 0.000 0.863 405 T HN 0.373 nan 8.240 nan 0.000 0.428 406 D N 0.664 121.130 120.400 0.111 0.000 2.078 406 D HA -0.082 4.560 4.640 0.004 0.000 0.193 406 D C 2.144 178.490 176.300 0.078 0.000 0.990 406 D CA 1.124 55.190 54.000 0.110 0.000 0.827 406 D CB -0.401 40.474 40.800 0.126 0.000 0.975 406 D HN 0.501 nan 8.370 nan 0.000 0.451 407 E N 0.148 120.399 120.200 0.085 0.000 2.169 407 E HA -0.221 4.131 4.350 0.004 0.000 0.202 407 E C 1.874 178.515 176.600 0.070 0.000 1.016 407 E CA 1.154 57.605 56.400 0.085 0.000 0.817 407 E CB 0.104 29.882 29.700 0.130 0.000 0.736 407 E HN 0.087 nan 8.360 nan 0.000 0.462 408 V N 0.852 120.808 119.914 0.070 0.000 2.302 408 V HA -0.226 3.896 4.120 0.004 0.000 0.243 408 V C 2.465 178.571 176.094 0.020 0.000 1.036 408 V CA 1.418 63.741 62.300 0.037 0.000 1.020 408 V CB -0.484 31.355 31.823 0.026 0.000 0.657 408 V HN 0.329 nan 8.190 nan 0.000 0.453 409 L N -0.230 121.003 121.223 0.016 0.000 2.089 409 L HA -0.289 4.053 4.340 0.004 0.000 0.213 409 L C 2.603 179.481 176.870 0.013 0.000 1.079 409 L CA 1.857 56.699 54.840 0.004 0.000 0.758 409 L CB -0.673 41.379 42.059 -0.011 0.000 0.891 409 L HN 0.359 nan 8.230 nan 0.000 0.433 410 K N -0.017 120.397 120.400 0.024 0.000 2.001 410 K HA -0.170 4.152 4.320 0.004 0.000 0.208 410 K C 1.941 178.552 176.600 0.019 0.000 1.048 410 K CA 1.425 57.727 56.287 0.024 0.000 0.932 410 K CB -0.197 32.322 32.500 0.031 0.000 0.715 410 K HN 0.344 nan 8.250 nan 0.000 0.437 411 E N 1.059 121.271 120.200 0.019 0.000 2.171 411 E HA -0.212 4.140 4.350 0.004 0.000 0.197 411 E C 1.998 178.603 176.600 0.009 0.000 0.997 411 E CA 0.918 57.327 56.400 0.014 0.000 0.810 411 E CB -0.208 29.500 29.700 0.013 0.000 0.738 411 E HN 0.266 nan 8.360 nan 0.000 0.467 412 L N -0.949 120.279 121.223 0.008 0.000 2.131 412 L HA -0.127 4.215 4.340 0.004 0.000 0.210 412 L C 1.941 178.816 176.870 0.009 0.000 1.092 412 L CA 1.270 56.114 54.840 0.006 0.000 0.759 412 L CB -0.122 41.940 42.059 0.005 0.000 0.903 412 L HN 0.439 nan 8.230 nan 0.000 0.435 413 G N -1.754 107.052 108.800 0.010 0.000 2.705 413 G HA2 -0.165 3.797 3.960 0.004 0.000 0.193 413 G HA3 -0.165 3.797 3.960 0.004 0.000 0.193 413 G C 0.073 174.981 174.900 0.012 0.000 1.015 413 G CA -0.441 44.665 45.100 0.011 0.000 0.743 413 G HN 0.023 nan 8.290 nan 0.000 0.476 414 L N 1.673 122.903 121.223 0.012 0.000 2.473 414 L HA 0.451 4.793 4.340 0.004 0.000 0.280 414 L C 0.574 177.454 176.870 0.016 0.000 1.266 414 L CA 0.788 55.635 54.840 0.013 0.000 0.824 414 L CB 0.243 42.307 42.059 0.009 0.000 1.091 414 L HN 0.192 nan 8.230 nan 0.000 0.534 415 D N -1.576 118.835 120.400 0.018 0.000 2.523 415 D HA 0.171 4.813 4.640 0.004 0.000 0.236 415 D C 0.306 176.622 176.300 0.028 0.000 1.094 415 D CA -0.431 53.582 54.000 0.021 0.000 0.942 415 D CB 1.694 42.505 40.800 0.019 0.000 1.447 415 D HN 0.523 nan 8.370 nan 0.000 0.479 416 D N 0.920 121.338 120.400 0.031 0.000 2.412 416 D HA -0.305 4.338 4.640 0.004 0.000 0.191 416 D C 1.719 178.044 176.300 0.042 0.000 1.019 416 D CA 2.694 56.717 54.000 0.038 0.000 0.866 416 D CB -0.222 40.596 40.800 0.030 0.000 0.966 416 D HN 0.436 nan 8.370 nan 0.000 0.459 417 A N 0.273 123.112 122.820 0.032 0.000 1.883 417 A HA -0.256 4.066 4.320 0.004 0.000 0.217 417 A C 2.014 179.618 177.584 0.033 0.000 1.186 417 A CA 2.304 54.360 52.037 0.031 0.000 0.624 417 A CB -0.510 18.504 19.000 0.023 0.000 0.822 417 A HN 0.120 nan 8.150 nan 0.000 0.444 418 K N 0.313 120.728 120.400 0.026 0.000 2.020 418 K HA -0.100 4.222 4.320 0.004 0.000 0.212 418 K C 1.676 178.287 176.600 0.018 0.000 1.050 418 K CA 1.700 57.999 56.287 0.020 0.000 0.929 418 K CB -0.696 31.813 32.500 0.015 0.000 0.714 418 K HN 0.592 nan 8.250 nan 0.000 0.443 419 I N 1.211 121.796 120.570 0.026 0.000 2.069 419 I HA -0.403 3.769 4.170 0.004 0.000 0.237 419 I C 2.057 178.214 176.117 0.066 0.000 1.053 419 I CA 1.607 62.920 61.300 0.021 0.000 1.311 419 I CB -0.419 37.622 38.000 0.068 0.000 1.030 419 I HN 0.188 nan 8.210 nan 0.000 0.398 420 K N 0.577 121.057 120.400 0.134 0.000 2.163 420 K HA -0.277 4.045 4.320 0.004 0.000 0.210 420 K C 1.914 178.583 176.600 0.116 0.000 1.048 420 K CA 1.984 58.370 56.287 0.163 0.000 0.928 420 K CB -0.328 32.227 32.500 0.092 0.000 0.716 420 K HN 0.492 nan 8.250 nan 0.000 0.459 421 E N 0.723 120.959 120.200 0.061 0.000 2.072 421 E HA -0.156 4.196 4.350 0.004 0.000 0.191 421 E C 2.136 178.753 176.600 0.027 0.000 0.985 421 E CA 0.935 57.359 56.400 0.040 0.000 0.801 421 E CB -0.139 29.575 29.700 0.024 0.000 0.750 421 E HN 0.277 nan 8.360 nan 0.000 0.452 422 L N 0.672 121.888 121.223 -0.013 0.000 2.046 422 L HA -0.196 4.146 4.340 0.004 0.000 0.208 422 L C 2.580 179.416 176.870 -0.057 0.000 1.077 422 L CA 0.999 55.802 54.840 -0.062 0.000 0.747 422 L CB -0.625 41.353 42.059 -0.135 0.000 0.896 422 L HN 0.237 nan 8.230 nan 0.000 0.432 423 H N -0.177 118.900 119.070 0.013 0.000 2.353 423 H HA -0.113 4.445 4.556 0.004 0.000 0.300 423 H C 2.259 177.592 175.328 0.010 0.000 1.090 423 H CA 1.566 57.620 56.048 0.010 0.000 1.327 423 H CB -0.070 29.697 29.762 0.008 0.000 1.383 423 H HN 0.375 nan 8.280 nan 0.000 0.508 424 A N 1.533 124.434 122.820 0.135 0.000 1.845 424 A HA -0.160 4.163 4.320 0.004 0.000 0.215 424 A C 2.284 179.899 177.584 0.051 0.000 1.195 424 A CA 1.520 53.603 52.037 0.076 0.000 0.616 424 A CB -0.358 18.676 19.000 0.057 0.000 0.832 424 A HN 0.311 nan 8.150 nan 0.000 0.443 425 K N -0.665 119.759 120.400 0.039 0.000 2.442 425 K HA -0.118 4.205 4.320 0.004 0.000 0.198 425 K C -0.104 176.512 176.600 0.026 0.000 1.044 425 K CA 0.981 57.283 56.287 0.026 0.000 0.948 425 K CB -0.149 32.362 32.500 0.018 0.000 0.762 425 K HN 0.638 nan 8.250 nan 0.000 0.472 426 Q N -1.205 118.615 119.800 0.033 0.000 2.504 426 Q HA -0.156 4.186 4.340 0.004 0.000 0.274 426 Q C 0.429 176.439 176.000 0.016 0.000 1.103 426 Q CA 0.365 56.188 55.803 0.034 0.000 0.962 426 Q CB -2.211 26.546 28.738 0.033 0.000 1.322 426 Q HN 0.136 nan 8.270 nan 0.000 0.500 427 V N -1.157 118.756 119.914 -0.001 0.000 3.461 427 V HA 0.042 4.165 4.120 0.004 0.000 0.267 427 V C 0.883 176.960 176.094 -0.028 0.000 1.186 427 V CA 1.070 63.366 62.300 -0.007 0.000 1.154 427 V CB 0.567 32.384 31.823 -0.009 0.000 0.802 427 V HN 0.247 nan 8.190 nan 0.000 0.474 428 V N 0.000 119.884 119.914 -0.049 0.000 2.409 428 V HA 0.000 4.122 4.120 0.004 0.000 0.244 428 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 428 V CB 0.000 31.666 31.823 -0.262 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556