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 3b8i_1_B DATA FIRST_RESID 3 DATA SEQUENCE RASHHELRAM FRALLDSSRC YHTASVFDPM SARIAADLGF ECGILGGSVA DATA SEQUENCE SLQVLAAPDF ALITLSEFVE QATRIGRVAR LPVIADADHG YGNALNVMRT DATA SEQUENCE VVELERAGIA ALTIEDTLLP AQFGRKSTDL ICVEEGVGKI RAALEARVDP DATA SEQUENCE ALTIIARTNA ELIDVDAVIQ RTLAYQEAGA DGICLVGVRD FAHLEAIAEH DATA SEQUENCE LHIPLMLVTY GNPQLRDDAR LARLGVRVVV NGHAAYFAAI KATYDCLREE DATA SEQUENCE RGAVASDLTA SELSKKYTFP EEYQAWARDY MEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.290 176.300 -0.017 0.000 0.893 3 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 3 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 4 A N 2.856 125.670 122.820 -0.010 0.000 2.451 4 A HA 0.379 4.698 4.320 -0.000 0.000 0.266 4 A C 0.636 178.212 177.584 -0.013 0.000 1.119 4 A CA 0.223 52.258 52.037 -0.003 0.000 0.786 4 A CB 0.173 19.177 19.000 0.007 0.000 1.061 4 A HN 0.370 nan 8.150 nan 0.000 0.503 5 S N 2.085 117.779 115.700 -0.011 0.000 2.645 5 S HA 0.225 4.695 4.470 -0.000 0.000 0.266 5 S C 0.856 175.480 174.600 0.039 0.000 1.258 5 S CA 0.028 58.202 58.200 -0.044 0.000 0.990 5 S CB 0.028 63.222 63.200 -0.009 0.000 0.967 5 S HN 0.732 nan 8.310 nan 0.000 0.556 6 H N -0.627 118.461 119.070 0.029 0.000 2.387 6 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 6 H C 2.071 177.427 175.328 0.047 0.000 1.099 6 H CA 2.096 58.157 56.048 0.022 0.000 1.315 6 H CB -0.207 29.564 29.762 0.015 0.000 1.380 6 H HN 0.864 nan 8.280 nan 0.000 0.513 7 H N 0.864 119.997 119.070 0.104 0.000 2.363 7 H HA -0.069 4.486 4.556 -0.000 0.000 0.301 7 H C 1.896 177.253 175.328 0.048 0.000 1.074 7 H CA 1.612 57.697 56.048 0.060 0.000 1.354 7 H CB 0.226 30.011 29.762 0.038 0.000 1.397 7 H HN 0.401 nan 8.280 nan 0.000 0.516 8 E N 0.170 120.359 120.200 -0.018 0.000 2.110 8 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 8 E C 2.317 178.884 176.600 -0.055 0.000 0.988 8 E CA 1.082 57.442 56.400 -0.067 0.000 0.804 8 E CB -0.043 29.659 29.700 0.003 0.000 0.745 8 E HN 0.457 nan 8.360 nan 0.000 0.458 9 L N 0.532 121.752 121.223 -0.004 0.000 2.079 9 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 9 L C 2.517 179.392 176.870 0.008 0.000 1.081 9 L CA 1.240 56.087 54.840 0.012 0.000 0.752 9 L CB -0.314 41.766 42.059 0.035 0.000 0.896 9 L HN 0.043 nan 8.230 nan 0.000 0.433 10 R N -0.266 120.215 120.500 -0.032 0.000 2.092 10 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 10 R C 2.465 178.751 176.300 -0.024 0.000 1.119 10 R CA 1.211 57.301 56.100 -0.017 0.000 0.970 10 R CB -0.430 29.841 30.300 -0.049 0.000 0.864 10 R HN 0.353 nan 8.270 nan 0.000 0.440 11 A N 0.767 123.508 122.820 -0.132 0.000 1.877 11 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 11 A C 2.126 179.686 177.584 -0.040 0.000 1.186 11 A CA 1.419 53.393 52.037 -0.106 0.000 0.620 11 A CB -0.420 18.491 19.000 -0.148 0.000 0.822 11 A HN 0.179 nan 8.150 nan 0.000 0.443 12 M N -2.057 117.529 119.600 -0.022 0.000 2.082 12 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 12 M C 2.098 178.400 176.300 0.003 0.000 1.069 12 M CA 2.036 57.329 55.300 -0.013 0.000 1.102 12 M CB -0.525 32.075 32.600 0.000 0.000 1.336 12 M HN 0.503 nan 8.290 nan 0.000 0.404 13 F N 0.954 120.849 119.950 -0.091 0.000 2.102 13 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 13 F C 2.515 178.272 175.800 -0.072 0.000 1.105 13 F CA 1.610 59.557 58.000 -0.089 0.000 1.239 13 F CB -0.207 38.752 39.000 -0.068 0.000 0.991 13 F HN -0.043 nan 8.300 nan 0.000 0.474 14 R N 0.534 121.032 120.500 -0.002 0.000 2.103 14 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 14 R C 2.334 178.558 176.300 -0.127 0.000 1.142 14 R CA 1.366 57.422 56.100 -0.072 0.000 0.960 14 R CB -1.633 28.663 30.300 -0.008 0.000 0.858 14 R HN 0.407 nan 8.270 nan 0.000 0.439 15 A N 0.928 123.686 122.820 -0.104 0.000 2.067 15 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 15 A C 2.342 179.848 177.584 -0.129 0.000 1.158 15 A CA 0.906 52.889 52.037 -0.090 0.000 0.661 15 A CB -0.372 18.590 19.000 -0.064 0.000 0.801 15 A HN 0.179 nan 8.150 nan 0.000 0.452 16 L N -0.926 120.147 121.223 -0.250 0.000 2.068 16 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 16 L C 2.329 179.091 176.870 -0.180 0.000 1.076 16 L CA 0.819 55.472 54.840 -0.312 0.000 0.753 16 L CB -0.567 41.115 42.059 -0.628 0.000 0.910 16 L HN 0.326 nan 8.230 nan 0.000 0.439 17 L N -0.243 120.794 121.223 -0.311 0.000 2.265 17 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 17 L C 1.295 178.114 176.870 -0.086 0.000 1.117 17 L CA 0.782 55.494 54.840 -0.213 0.000 0.782 17 L CB -0.467 41.431 42.059 -0.267 0.000 0.914 17 L HN 0.294 nan 8.230 nan 0.000 0.441 18 D N -0.855 119.504 120.400 -0.068 0.000 2.349 18 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 18 D C 1.157 177.458 176.300 0.001 0.000 1.063 18 D CA 0.206 54.192 54.000 -0.024 0.000 0.847 18 D CB 0.236 41.023 40.800 -0.022 0.000 0.933 18 D HN 0.270 nan 8.370 nan 0.000 0.513 19 S N -0.219 115.495 115.700 0.024 0.000 2.655 19 S HA 0.222 4.692 4.470 -0.000 0.000 0.265 19 S C 1.151 175.775 174.600 0.041 0.000 1.240 19 S CA -0.485 57.750 58.200 0.058 0.000 0.986 19 S CB 1.392 64.678 63.200 0.144 0.000 0.985 19 S HN 0.033 nan 8.310 nan 0.000 0.562 20 S N -0.689 115.026 115.700 0.024 0.000 2.614 20 S HA 0.302 4.772 4.470 -0.000 0.000 0.230 20 S C 0.405 174.986 174.600 -0.032 0.000 0.952 20 S CA -0.720 57.480 58.200 -0.000 0.000 0.949 20 S CB -0.395 62.803 63.200 -0.004 0.000 0.786 20 S HN 0.612 nan 8.310 nan 0.000 0.478 21 R N -0.393 120.076 120.500 -0.052 0.000 2.758 21 R HA 0.588 4.928 4.340 -0.000 0.000 0.265 21 R C -0.990 175.132 176.300 -0.297 0.000 1.016 21 R CA -0.692 55.279 56.100 -0.214 0.000 1.040 21 R CB 1.424 31.500 30.300 -0.373 0.000 1.152 21 R HN 0.294 nan 8.270 nan 0.000 0.503 22 C N 1.686 120.747 119.300 -0.398 0.000 2.366 22 C HA 0.607 5.067 4.460 -0.000 0.000 0.345 22 C C -1.134 173.547 174.990 -0.516 0.000 1.209 22 C CA -0.368 58.476 59.018 -0.290 0.000 2.050 22 C CB -0.134 27.522 27.740 -0.139 0.000 2.359 22 C HN 0.637 nan 8.230 nan 0.000 0.527 23 Y N 2.919 123.193 120.300 -0.044 0.000 2.477 23 Y HA 0.456 5.006 4.550 -0.000 0.000 0.347 23 Y C 0.396 176.262 175.900 -0.056 0.000 0.981 23 Y CA -0.644 57.468 58.100 0.020 0.000 1.033 23 Y CB 1.116 39.597 38.460 0.036 0.000 1.245 23 Y HN 0.606 nan 8.280 nan 0.000 0.455 24 H N 1.587 120.806 119.070 0.247 0.000 2.504 24 H HA 0.247 4.803 4.556 -0.000 0.000 0.322 24 H C -0.232 175.263 175.328 0.280 0.000 1.055 24 H CA -0.616 55.555 56.048 0.204 0.000 1.231 24 H CB 1.638 31.500 29.762 0.167 0.000 1.417 24 H HN 0.741 nan 8.280 nan 0.000 0.472 25 T N 0.647 115.342 114.554 0.234 0.000 2.926 25 T HA 0.397 4.747 4.350 -0.000 0.000 0.307 25 T C 0.684 175.404 174.700 0.034 0.000 1.059 25 T CA -0.932 61.258 62.100 0.150 0.000 1.122 25 T CB 1.047 69.949 68.868 0.057 0.000 0.972 25 T HN 0.587 nan 8.240 nan 0.000 0.545 26 A N 2.301 124.956 122.820 -0.275 0.000 2.316 26 A HA 0.570 4.890 4.320 -0.000 0.000 0.284 26 A C 0.680 178.106 177.584 -0.263 0.000 1.115 26 A CA -0.730 50.914 52.037 -0.655 0.000 0.812 26 A CB 0.563 18.738 19.000 -1.374 0.000 1.064 26 A HN 0.902 nan 8.150 nan 0.000 0.489 27 S N 0.962 116.574 115.700 -0.148 0.000 2.443 27 S HA 0.367 4.837 4.470 -0.000 0.000 0.284 27 S C -0.472 174.131 174.600 0.006 0.000 1.206 27 S CA -0.225 58.026 58.200 0.086 0.000 1.074 27 S CB -0.500 62.859 63.200 0.265 0.000 0.963 27 S HN 0.606 nan 8.310 nan 0.000 0.501 28 V N 8.284 128.181 119.914 -0.029 0.000 2.325 28 V HA 0.375 4.495 4.120 -0.000 0.000 0.280 28 V C -0.086 175.941 176.094 -0.112 0.000 1.016 28 V CA -0.521 61.653 62.300 -0.211 0.000 0.818 28 V CB 0.678 32.393 31.823 -0.180 0.000 1.019 28 V HN 0.953 nan 8.190 nan 0.000 0.434 29 F N 1.336 121.256 119.950 -0.051 0.000 2.746 29 F HA 0.587 5.113 4.527 -0.000 0.000 0.313 29 F C 0.255 176.013 175.800 -0.069 0.000 1.095 29 F CA -0.615 57.337 58.000 -0.080 0.000 1.224 29 F CB 0.367 39.300 39.000 -0.112 0.000 1.060 29 F HN 0.493 nan 8.300 nan 0.000 0.584 30 D N -1.429 118.817 120.400 -0.256 0.000 2.692 30 D HA 0.275 4.915 4.640 -0.000 0.000 0.290 30 D C -2.740 173.456 176.300 -0.172 0.000 1.281 30 D CA -2.048 51.886 54.000 -0.111 0.000 0.804 30 D CB 1.012 41.852 40.800 0.067 0.000 1.331 30 D HN -0.315 nan 8.370 nan 0.000 0.432 31 P HA -0.138 nan 4.420 nan 0.000 0.216 31 P C 1.689 178.929 177.300 -0.101 0.000 1.153 31 P CA 1.697 64.746 63.100 -0.086 0.000 0.858 31 P CB 0.039 31.710 31.700 -0.047 0.000 0.789 32 M N -0.451 119.093 119.600 -0.094 0.000 2.117 32 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 32 M C 2.219 178.430 176.300 -0.148 0.000 1.065 32 M CA 2.307 57.556 55.300 -0.085 0.000 1.114 32 M CB -1.926 30.651 32.600 -0.039 0.000 1.361 32 M HN 0.052 nan 8.290 nan 0.000 0.408 33 S N 0.563 116.085 115.700 -0.296 0.000 2.402 33 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 33 S C 2.102 176.527 174.600 -0.291 0.000 1.021 33 S CA 1.082 59.031 58.200 -0.419 0.000 0.974 33 S CB -0.642 61.939 63.200 -1.033 0.000 0.800 33 S HN 0.426 nan 8.310 nan 0.000 0.484 34 A N 2.235 124.911 122.820 -0.239 0.000 1.898 34 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 34 A C 2.412 179.943 177.584 -0.090 0.000 1.181 34 A CA 1.144 53.088 52.037 -0.155 0.000 0.620 34 A CB -0.533 18.393 19.000 -0.123 0.000 0.819 34 A HN 0.528 nan 8.150 nan 0.000 0.442 35 R N -0.705 119.750 120.500 -0.075 0.000 2.090 35 R HA 0.039 4.379 4.340 -0.000 0.000 0.228 35 R C 1.984 178.274 176.300 -0.016 0.000 1.110 35 R CA 1.260 57.339 56.100 -0.035 0.000 0.973 35 R CB -0.409 29.873 30.300 -0.031 0.000 0.869 35 R HN 0.564 nan 8.270 nan 0.000 0.440 36 I N 0.544 121.094 120.570 -0.032 0.000 2.099 36 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 36 I C 2.600 178.746 176.117 0.049 0.000 1.066 36 I CA 1.522 62.823 61.300 0.001 0.000 1.324 36 I CB -0.428 37.560 38.000 -0.020 0.000 1.037 36 I HN 0.196 nan 8.210 nan 0.000 0.401 37 A N 0.589 123.409 122.820 0.001 0.000 1.908 37 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 37 A C 2.521 180.224 177.584 0.198 0.000 1.181 37 A CA 2.023 54.097 52.037 0.062 0.000 0.627 37 A CB -0.962 17.934 19.000 -0.174 0.000 0.818 37 A HN 0.468 nan 8.150 nan 0.000 0.445 38 A N -0.144 122.730 122.820 0.090 0.000 1.877 38 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 38 A C 1.865 179.500 177.584 0.086 0.000 1.186 38 A CA 2.213 54.302 52.037 0.087 0.000 0.620 38 A CB -0.758 18.265 19.000 0.039 0.000 0.822 38 A HN 0.515 nan 8.150 nan 0.000 0.443 39 D N -0.368 120.074 120.400 0.070 0.000 2.218 39 D HA -0.082 4.557 4.640 -0.000 0.000 0.204 39 D C 1.557 177.899 176.300 0.070 0.000 0.976 39 D CA 0.878 54.912 54.000 0.057 0.000 0.853 39 D CB -0.188 40.638 40.800 0.042 0.000 0.939 39 D HN 0.439 nan 8.370 nan 0.000 0.481 40 L N -1.269 120.029 121.223 0.124 0.000 2.554 40 L HA 0.232 4.572 4.340 -0.000 0.000 0.226 40 L C 1.643 178.515 176.870 0.004 0.000 1.137 40 L CA 0.490 55.393 54.840 0.105 0.000 0.863 40 L CB 0.017 42.221 42.059 0.242 0.000 0.985 40 L HN 0.278 nan 8.230 nan 0.000 0.451 41 G N -0.499 108.332 108.800 0.050 0.000 2.141 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 41 G C 0.181 175.081 174.900 0.001 0.000 0.982 41 G CA -0.528 44.572 45.100 0.000 0.000 0.662 41 G HN 0.141 nan 8.290 nan 0.000 0.527 42 F N 0.856 120.827 119.950 0.036 0.000 2.602 42 F HA 0.374 4.901 4.527 -0.000 0.000 0.367 42 F C 1.723 177.544 175.800 0.035 0.000 1.126 42 F CA 0.734 58.764 58.000 0.051 0.000 1.321 42 F CB 0.661 39.688 39.000 0.046 0.000 1.094 42 F HN 0.103 nan 8.300 nan 0.000 0.594 43 E N 0.955 121.295 120.200 0.234 0.000 2.122 43 E HA 0.031 4.380 4.350 -0.000 0.000 0.190 43 E C -0.044 176.602 176.600 0.076 0.000 0.977 43 E CA 0.875 57.312 56.400 0.062 0.000 0.820 43 E CB 0.130 29.745 29.700 -0.142 0.000 0.770 43 E HN 0.580 nan 8.360 nan 0.000 0.462 44 C N -2.547 116.848 119.300 0.159 0.000 3.288 44 C HA 0.908 5.368 4.460 -0.000 0.000 0.318 44 C C 0.337 175.384 174.990 0.094 0.000 1.356 44 C CA -0.762 58.339 59.018 0.139 0.000 1.359 44 C CB 1.188 29.069 27.740 0.234 0.000 1.688 44 C HN 0.241 nan 8.230 nan 0.000 0.467 45 G N -0.216 108.592 108.800 0.014 0.000 2.600 45 G HA2 0.784 4.744 3.960 -0.000 0.000 0.303 45 G HA3 0.784 4.744 3.960 -0.000 0.000 0.303 45 G C -1.787 173.097 174.900 -0.026 0.000 1.253 45 G CA -0.702 44.369 45.100 -0.048 0.000 0.974 45 G HN 1.345 nan 8.290 nan 0.000 0.483 46 I N 0.007 120.575 120.570 -0.004 0.000 2.533 46 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 46 I C -1.315 174.858 176.117 0.094 0.000 1.056 46 I CA -1.089 60.237 61.300 0.044 0.000 1.057 46 I CB 2.072 40.122 38.000 0.082 0.000 1.240 46 I HN 0.384 nan 8.210 nan 0.000 0.423 47 L N 8.477 129.745 121.223 0.075 0.000 2.259 47 L HA 0.751 5.090 4.340 -0.000 0.000 0.288 47 L C 0.181 177.167 176.870 0.195 0.000 1.051 47 L CA 0.161 55.060 54.840 0.098 0.000 0.824 47 L CB 0.461 42.512 42.059 -0.013 0.000 1.206 47 L HN 0.695 nan 8.230 nan 0.000 0.429 48 G N 2.821 111.694 108.800 0.121 0.000 2.415 48 G HA2 0.411 4.371 3.960 -0.000 0.000 0.269 48 G HA3 0.411 4.371 3.960 -0.000 0.000 0.269 48 G C 0.756 175.684 174.900 0.047 0.000 1.209 48 G CA -0.114 45.003 45.100 0.029 0.000 0.835 48 G HN 0.886 nan 8.290 nan 0.000 0.534 49 G N 0.467 109.273 108.800 0.009 0.000 2.421 49 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 49 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 49 G C 2.121 176.978 174.900 -0.072 0.000 1.143 49 G CA 1.572 46.630 45.100 -0.069 0.000 0.784 49 G HN 0.901 nan 8.290 nan 0.000 0.541 50 S N 0.449 116.081 115.700 -0.113 0.000 2.368 50 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 50 S C 2.259 176.736 174.600 -0.204 0.000 1.030 50 S CA 1.529 59.649 58.200 -0.133 0.000 0.999 50 S CB -0.529 62.623 63.200 -0.079 0.000 0.844 50 S HN 0.101 nan 8.310 nan 0.000 0.459 51 V N 2.623 122.331 119.914 -0.344 0.000 2.379 51 V HA 0.001 4.121 4.120 -0.000 0.000 0.245 51 V C 3.170 179.029 176.094 -0.391 0.000 1.044 51 V CA 1.341 63.317 62.300 -0.540 0.000 1.036 51 V CB -1.567 29.817 31.823 -0.730 0.000 0.664 51 V HN 0.654 nan 8.190 nan 0.000 0.453 52 A N -0.410 122.326 122.820 -0.141 0.000 1.917 52 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 52 A C 2.558 180.135 177.584 -0.010 0.000 1.182 52 A CA 2.518 54.561 52.037 0.009 0.000 0.633 52 A CB -0.825 18.361 19.000 0.310 0.000 0.819 52 A HN 0.480 nan 8.150 nan 0.000 0.448 53 S N -0.779 114.900 115.700 -0.034 0.000 2.383 53 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 53 S C 1.912 176.476 174.600 -0.060 0.000 1.026 53 S CA 1.167 59.343 58.200 -0.039 0.000 0.981 53 S CB -0.507 62.649 63.200 -0.074 0.000 0.818 53 S HN 0.496 nan 8.310 nan 0.000 0.472 54 L N 1.092 122.251 121.223 -0.106 0.000 1.989 54 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 54 L C 2.947 179.821 176.870 0.007 0.000 1.071 54 L CA 1.666 56.483 54.840 -0.039 0.000 0.749 54 L CB -0.660 41.377 42.059 -0.036 0.000 0.890 54 L HN 0.400 nan 8.230 nan 0.000 0.431 55 Q N -0.693 119.063 119.800 -0.073 0.000 2.079 55 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 55 Q C 2.335 178.355 176.000 0.034 0.000 0.974 55 Q CA 1.439 57.252 55.803 0.017 0.000 0.840 55 Q CB -0.047 28.678 28.738 -0.021 0.000 0.898 55 Q HN 0.400 nan 8.270 nan 0.000 0.430 56 V N 0.340 120.266 119.914 0.020 0.000 2.488 56 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 56 V C 1.830 177.948 176.094 0.040 0.000 1.046 56 V CA 1.332 63.652 62.300 0.034 0.000 1.053 56 V CB -0.043 31.806 31.823 0.044 0.000 0.679 56 V HN 0.296 nan 8.190 nan 0.000 0.458 57 L N -0.879 120.368 121.223 0.040 0.000 2.993 57 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 57 L C 1.183 178.087 176.870 0.057 0.000 1.154 57 L CA 0.486 55.360 54.840 0.057 0.000 0.972 57 L CB 0.144 42.246 42.059 0.072 0.000 1.373 57 L HN 0.261 nan 8.230 nan 0.000 0.564 58 A N 1.413 124.258 122.820 0.040 0.000 2.687 58 A HA -0.044 4.275 4.320 -0.000 0.000 0.299 58 A C 0.427 178.039 177.584 0.046 0.000 1.497 58 A CA 0.826 52.889 52.037 0.043 0.000 0.751 58 A CB -1.896 17.109 19.000 0.009 0.000 1.048 58 A HN 0.484 nan 8.150 nan 0.000 0.464 59 A N -0.403 122.404 122.820 -0.021 0.000 2.380 59 A HA 0.940 5.260 4.320 -0.000 0.000 0.315 59 A C -2.361 175.010 177.584 -0.355 0.000 1.101 59 A CA -1.710 50.227 52.037 -0.166 0.000 0.771 59 A CB 1.065 19.981 19.000 -0.141 0.000 1.287 59 A HN 0.286 nan 8.150 nan 0.000 0.436 60 P HA 0.128 nan 4.420 nan 0.000 0.274 60 P C -0.607 176.210 177.300 -0.805 0.000 1.264 60 P CA 0.026 62.584 63.100 -0.902 0.000 0.795 60 P CB 0.411 31.122 31.700 -1.649 0.000 1.064 61 D N -0.105 119.924 120.400 -0.619 0.000 2.845 61 D HA 0.122 4.762 4.640 -0.000 0.000 0.235 61 D C -0.626 175.682 176.300 0.012 0.000 1.158 61 D CA 0.045 53.909 54.000 -0.226 0.000 0.990 61 D CB -1.206 39.528 40.800 -0.109 0.000 1.094 61 D HN 0.046 nan 8.370 nan 0.000 0.486 62 F N 0.746 120.626 119.950 -0.117 0.000 2.708 62 F HA 0.390 4.917 4.527 -0.000 0.000 0.300 62 F C 1.349 177.100 175.800 -0.082 0.000 1.118 62 F CA -1.225 56.713 58.000 -0.104 0.000 1.307 62 F CB -0.687 38.242 39.000 -0.118 0.000 0.986 62 F HN 0.233 nan 8.300 nan 0.000 0.522 63 A N 0.403 123.269 122.820 0.077 0.000 2.560 63 A HA -0.241 4.079 4.320 -0.000 0.000 0.299 63 A C 1.042 178.689 177.584 0.105 0.000 1.484 63 A CA 0.901 52.958 52.037 0.034 0.000 0.749 63 A CB -2.190 16.766 19.000 -0.074 0.000 1.072 63 A HN 0.497 nan 8.150 nan 0.000 0.426 64 L N -0.513 120.779 121.223 0.116 0.000 2.357 64 L HA 0.277 4.617 4.340 -0.000 0.000 0.211 64 L C 1.520 178.474 176.870 0.140 0.000 1.075 64 L CA 0.070 54.991 54.840 0.136 0.000 0.830 64 L CB 0.016 42.157 42.059 0.137 0.000 0.996 64 L HN 0.691 nan 8.230 nan 0.000 0.467 65 I N 0.999 121.654 120.570 0.141 0.000 2.815 65 I HA -0.077 4.092 4.170 -0.000 0.000 0.291 65 I C 0.808 177.058 176.117 0.221 0.000 1.209 65 I CA 0.364 61.762 61.300 0.164 0.000 1.431 65 I CB 0.969 39.074 38.000 0.176 0.000 1.351 65 I HN 0.252 nan 8.210 nan 0.000 0.585 66 T N 3.962 118.598 114.554 0.135 0.000 2.918 66 T HA 0.150 4.500 4.350 -0.000 0.000 0.283 66 T C 0.933 175.558 174.700 -0.126 0.000 1.001 66 T CA -0.819 61.328 62.100 0.079 0.000 1.041 66 T CB 1.525 70.413 68.868 0.033 0.000 1.028 66 T HN 0.524 nan 8.240 nan 0.000 0.511 67 L N 1.997 122.972 121.223 -0.413 0.000 2.043 67 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 67 L C 2.633 179.326 176.870 -0.295 0.000 1.075 67 L CA 2.123 56.505 54.840 -0.763 0.000 0.752 67 L CB -1.245 40.473 42.059 -0.568 0.000 0.891 67 L HN 0.865 nan 8.230 nan 0.000 0.432 68 S N -0.547 115.060 115.700 -0.155 0.000 2.359 68 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 68 S C 1.788 176.349 174.600 -0.065 0.000 1.035 68 S CA 1.623 59.769 58.200 -0.090 0.000 1.018 68 S CB -0.392 62.775 63.200 -0.055 0.000 0.876 68 S HN 0.572 nan 8.310 nan 0.000 0.448 69 E N 0.109 120.290 120.200 -0.031 0.000 2.051 69 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 69 E C 1.802 178.412 176.600 0.017 0.000 0.991 69 E CA 1.121 57.523 56.400 0.004 0.000 0.799 69 E CB -0.224 29.503 29.700 0.044 0.000 0.748 69 E HN 0.477 nan 8.360 nan 0.000 0.449 70 F N 0.903 120.779 119.950 -0.123 0.000 2.134 70 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 70 F C 2.050 177.782 175.800 -0.112 0.000 1.097 70 F CA 0.987 58.922 58.000 -0.108 0.000 1.264 70 F CB -0.194 38.731 39.000 -0.126 0.000 1.001 70 F HN -0.184 nan 8.300 nan 0.000 0.479 71 V N 0.194 119.997 119.914 -0.186 0.000 2.427 71 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 71 V C 2.321 178.286 176.094 -0.216 0.000 1.051 71 V CA 1.968 64.130 62.300 -0.230 0.000 1.048 71 V CB -0.679 31.064 31.823 -0.133 0.000 0.666 71 V HN 0.321 nan 8.190 nan 0.000 0.456 72 E N 0.314 120.421 120.200 -0.155 0.000 2.058 72 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 72 E C 2.236 178.747 176.600 -0.149 0.000 0.997 72 E CA 1.580 57.909 56.400 -0.119 0.000 0.801 72 E CB -0.266 29.391 29.700 -0.073 0.000 0.746 72 E HN 0.535 nan 8.360 nan 0.000 0.450 73 Q N 0.078 119.758 119.800 -0.200 0.000 2.061 73 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 73 Q C 2.279 178.118 176.000 -0.269 0.000 0.984 73 Q CA 1.718 57.391 55.803 -0.216 0.000 0.846 73 Q CB -0.884 27.709 28.738 -0.242 0.000 0.902 73 Q HN 0.428 nan 8.270 nan 0.000 0.421 74 A N 0.619 123.193 122.820 -0.411 0.000 1.908 74 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 74 A C 2.380 179.831 177.584 -0.222 0.000 1.181 74 A CA 2.104 53.934 52.037 -0.345 0.000 0.627 74 A CB -0.899 17.855 19.000 -0.411 0.000 0.818 74 A HN 0.417 nan 8.150 nan 0.000 0.445 75 T N -0.368 114.074 114.554 -0.185 0.000 2.708 75 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 75 T C 2.043 176.691 174.700 -0.086 0.000 1.037 75 T CA 1.607 63.635 62.100 -0.120 0.000 1.146 75 T CB -0.252 68.561 68.868 -0.092 0.000 0.865 75 T HN 0.544 nan 8.240 nan 0.000 0.435 76 R N 0.318 120.765 120.500 -0.089 0.000 2.103 76 R HA -0.034 4.306 4.340 -0.000 0.000 0.242 76 R C 2.399 178.662 176.300 -0.062 0.000 1.142 76 R CA 1.386 57.449 56.100 -0.062 0.000 0.960 76 R CB -0.534 29.732 30.300 -0.057 0.000 0.858 76 R HN 0.397 nan 8.270 nan 0.000 0.439 77 I N -0.261 120.255 120.570 -0.091 0.000 2.202 77 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 77 I C 2.522 178.601 176.117 -0.064 0.000 1.091 77 I CA 1.429 62.673 61.300 -0.094 0.000 1.368 77 I CB -0.595 37.327 38.000 -0.130 0.000 1.058 77 I HN 0.317 nan 8.210 nan 0.000 0.410 78 G N 0.812 109.569 108.800 -0.071 0.000 2.499 78 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.221 78 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.221 78 G C 1.741 176.721 174.900 0.133 0.000 1.109 78 G CA 0.523 45.621 45.100 -0.002 0.000 0.749 78 G HN 0.357 nan 8.290 nan 0.000 0.568 79 R N -0.299 120.231 120.500 0.050 0.000 2.153 79 R HA 0.052 4.392 4.340 -0.000 0.000 0.218 79 R C 2.417 178.727 176.300 0.017 0.000 1.072 79 R CA 1.343 57.466 56.100 0.039 0.000 0.990 79 R CB -0.140 30.165 30.300 0.008 0.000 0.889 79 R HN 0.521 nan 8.270 nan 0.000 0.452 80 V N -3.011 116.907 119.914 0.006 0.000 3.570 80 V HA 0.405 4.525 4.120 -0.000 0.000 0.257 80 V C 0.864 176.956 176.094 -0.004 0.000 1.272 80 V CA -0.054 62.242 62.300 -0.007 0.000 1.079 80 V CB 0.152 31.961 31.823 -0.023 0.000 0.829 80 V HN 0.055 nan 8.190 nan 0.000 0.454 81 A N 1.339 124.160 122.820 0.002 0.000 2.522 81 A HA 0.405 4.725 4.320 -0.000 0.000 0.256 81 A C 1.063 178.654 177.584 0.011 0.000 1.086 81 A CA 0.130 52.164 52.037 -0.006 0.000 0.763 81 A CB -0.181 18.808 19.000 -0.018 0.000 1.024 81 A HN 0.590 nan 8.150 nan 0.000 0.502 82 R N 1.238 121.742 120.500 0.006 0.000 2.432 82 R HA 0.242 4.582 4.340 -0.000 0.000 0.260 82 R C -0.076 176.235 176.300 0.018 0.000 0.935 82 R CA 0.064 56.172 56.100 0.013 0.000 1.080 82 R CB 0.020 30.326 30.300 0.010 0.000 1.155 82 R HN 0.802 nan 8.270 nan 0.000 0.531 83 L N -1.974 119.258 121.223 0.016 0.000 2.370 83 L HA 0.763 5.103 4.340 -0.000 0.000 0.266 83 L C -2.818 174.057 176.870 0.009 0.000 1.002 83 L CA -2.660 52.195 54.840 0.025 0.000 0.818 83 L CB 1.959 44.046 42.059 0.047 0.000 1.325 83 L HN -0.252 nan 8.230 nan 0.000 0.418 84 P HA 0.117 nan 4.420 nan 0.000 0.268 84 P C -0.866 176.386 177.300 -0.080 0.000 1.204 84 P CA -0.059 63.030 63.100 -0.017 0.000 0.768 84 P CB 1.485 33.231 31.700 0.076 0.000 0.842 85 V N 5.032 124.846 119.914 -0.166 0.000 2.487 85 V HA 0.345 4.465 4.120 -0.000 0.000 0.298 85 V C 0.496 176.428 176.094 -0.271 0.000 1.028 85 V CA -0.710 61.484 62.300 -0.177 0.000 0.860 85 V CB 1.709 33.450 31.823 -0.136 0.000 0.991 85 V HN 0.366 nan 8.190 nan 0.000 0.427 86 I N 3.902 124.325 120.570 -0.246 0.000 2.365 86 I HA 0.640 4.810 4.170 -0.000 0.000 0.291 86 I C 0.572 176.644 176.117 -0.075 0.000 1.004 86 I CA -0.145 61.016 61.300 -0.230 0.000 1.311 86 I CB 1.464 39.365 38.000 -0.164 0.000 1.401 86 I HN 0.681 nan 8.210 nan 0.000 0.491 87 A N 4.220 127.024 122.820 -0.027 0.000 2.292 87 A HA 0.353 4.673 4.320 -0.000 0.000 0.319 87 A C -0.529 177.161 177.584 0.177 0.000 1.206 87 A CA -0.556 51.559 52.037 0.130 0.000 0.835 87 A CB 0.686 19.777 19.000 0.152 0.000 1.164 87 A HN 0.738 nan 8.150 nan 0.000 0.505 88 D N 2.739 123.280 120.400 0.235 0.000 2.374 88 D HA 0.382 5.022 4.640 -0.000 0.000 0.240 88 D C 0.713 176.997 176.300 -0.027 0.000 1.229 88 D CA 0.433 54.491 54.000 0.096 0.000 0.895 88 D CB 0.735 41.577 40.800 0.070 0.000 1.046 88 D HN 0.451 nan 8.370 nan 0.000 0.498 89 A N 4.102 126.919 122.820 -0.005 0.000 2.411 89 A HA 0.202 4.522 4.320 -0.000 0.000 0.251 89 A C 0.808 178.319 177.584 -0.123 0.000 1.317 89 A CA -0.247 51.776 52.037 -0.025 0.000 0.904 89 A CB -0.355 18.711 19.000 0.109 0.000 0.993 89 A HN 0.659 nan 8.150 nan 0.000 0.504 90 D N 0.019 120.316 120.400 -0.171 0.000 3.424 90 D HA -0.277 4.363 4.640 -0.000 0.000 0.162 90 D C 0.938 177.206 176.300 -0.052 0.000 1.055 90 D CA 2.159 56.074 54.000 -0.141 0.000 1.016 90 D CB -0.692 39.962 40.800 -0.244 0.000 0.500 90 D HN 0.765 nan 8.370 nan 0.000 0.501 91 H N 0.817 119.714 119.070 -0.288 0.000 2.543 91 H HA 0.400 4.956 4.556 -0.000 0.000 0.269 91 H C 1.458 176.701 175.328 -0.141 0.000 1.005 91 H CA 1.299 57.234 56.048 -0.188 0.000 1.146 91 H CB -0.322 29.338 29.762 -0.169 0.000 1.353 91 H HN 0.857 nan 8.280 nan 0.000 0.595 92 G N 0.613 109.211 108.800 -0.337 0.000 2.136 92 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.242 92 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.242 92 G C -0.060 174.684 174.900 -0.260 0.000 0.989 92 G CA -0.071 44.918 45.100 -0.184 0.000 0.682 92 G HN 0.494 nan 8.290 nan 0.000 0.522 93 Y N -2.143 117.644 120.300 -0.856 0.000 3.825 93 Y HA -0.064 4.486 4.550 -0.000 0.000 0.221 93 Y C 1.770 177.441 175.900 -0.382 0.000 1.195 93 Y CA 2.199 59.915 58.100 -0.640 0.000 1.699 93 Y CB -1.356 36.963 38.460 -0.235 0.000 1.531 93 Y HN 1.919 nan 8.280 nan 0.000 0.640 94 G N -1.003 107.577 108.800 -0.367 0.000 2.439 94 G HA2 0.221 4.181 3.960 -0.000 0.000 0.186 94 G HA3 0.221 4.181 3.960 -0.000 0.000 0.186 94 G C -0.597 174.291 174.900 -0.020 0.000 1.260 94 G CA -0.445 44.623 45.100 -0.054 0.000 1.020 94 G HN 0.481 nan 8.290 nan 0.000 0.470 95 N N 0.193 118.895 118.700 0.004 0.000 2.443 95 N HA 0.615 5.355 4.740 -0.000 0.000 0.294 95 N C 1.666 177.171 175.510 -0.007 0.000 1.289 95 N CA 0.774 53.830 53.050 0.010 0.000 0.966 95 N CB 0.231 38.729 38.487 0.018 0.000 1.122 95 N HN 1.281 nan 8.380 nan 0.000 0.569 96 A N -0.972 121.847 122.820 -0.002 0.000 2.024 96 A HA -0.079 4.240 4.320 -0.000 0.000 0.220 96 A C 1.966 179.546 177.584 -0.007 0.000 1.164 96 A CA 1.016 53.049 52.037 -0.008 0.000 0.643 96 A CB -0.876 18.123 19.000 -0.002 0.000 0.806 96 A HN 0.500 nan 8.150 nan 0.000 0.451 97 L N 0.207 121.429 121.223 -0.002 0.000 2.017 97 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 97 L C 2.025 178.893 176.870 -0.003 0.000 1.073 97 L CA 2.229 57.068 54.840 -0.001 0.000 0.745 97 L CB -1.256 40.805 42.059 0.003 0.000 0.894 97 L HN 0.481 nan 8.230 nan 0.000 0.432 98 N N -1.325 117.372 118.700 -0.005 0.000 2.166 98 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 98 N C 1.821 177.325 175.510 -0.009 0.000 1.019 98 N CA 1.213 54.260 53.050 -0.005 0.000 0.856 98 N CB -0.253 38.230 38.487 -0.007 0.000 0.993 98 N HN 0.080 nan 8.380 nan 0.000 0.426 99 V N 1.263 121.164 119.914 -0.023 0.000 2.324 99 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 99 V C 2.100 178.188 176.094 -0.009 0.000 1.060 99 V CA 1.657 63.943 62.300 -0.023 0.000 1.042 99 V CB -0.505 31.297 31.823 -0.034 0.000 0.650 99 V HN 0.388 nan 8.190 nan 0.000 0.450 100 M N -1.066 118.529 119.600 -0.008 0.000 2.117 100 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 100 M C 2.441 178.738 176.300 -0.005 0.000 1.065 100 M CA 1.762 57.058 55.300 -0.006 0.000 1.114 100 M CB -0.521 32.076 32.600 -0.004 0.000 1.361 100 M HN 0.190 nan 8.290 nan 0.000 0.408 101 R N -0.337 120.160 120.500 -0.006 0.000 2.081 101 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 101 R C 2.216 178.508 176.300 -0.013 0.000 1.131 101 R CA 1.810 57.903 56.100 -0.011 0.000 0.960 101 R CB -0.883 29.408 30.300 -0.014 0.000 0.856 101 R HN 0.387 nan 8.270 nan 0.000 0.436 102 T N 0.912 115.466 114.554 -0.000 0.000 2.684 102 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 102 T C 2.000 176.709 174.700 0.016 0.000 1.036 102 T CA 1.530 63.641 62.100 0.018 0.000 1.148 102 T CB -0.160 68.753 68.868 0.074 0.000 0.863 102 T HN 0.016 nan 8.240 nan 0.000 0.436 103 V N 0.849 120.768 119.914 0.008 0.000 2.323 103 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 103 V C 2.641 178.730 176.094 -0.009 0.000 1.041 103 V CA 1.110 63.411 62.300 0.001 0.000 1.025 103 V CB -0.705 31.117 31.823 -0.001 0.000 0.656 103 V HN 0.289 nan 8.190 nan 0.000 0.451 104 V N 0.108 120.015 119.914 -0.010 0.000 2.252 104 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 104 V C 2.681 178.761 176.094 -0.024 0.000 1.056 104 V CA 2.170 64.462 62.300 -0.014 0.000 1.022 104 V CB -0.642 31.174 31.823 -0.012 0.000 0.641 104 V HN 0.569 nan 8.190 nan 0.000 0.445 105 E N -0.070 120.112 120.200 -0.029 0.000 2.031 105 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 105 E C 2.204 178.769 176.600 -0.057 0.000 0.994 105 E CA 1.334 57.708 56.400 -0.044 0.000 0.800 105 E CB -0.451 29.217 29.700 -0.054 0.000 0.752 105 E HN 0.531 nan 8.360 nan 0.000 0.447 106 L N 0.784 121.980 121.223 -0.044 0.000 2.093 106 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 106 L C 2.675 179.490 176.870 -0.092 0.000 1.085 106 L CA 1.134 55.934 54.840 -0.065 0.000 0.755 106 L CB -0.364 41.688 42.059 -0.012 0.000 0.904 106 L HN 0.159 nan 8.230 nan 0.000 0.435 107 E N 0.602 120.764 120.200 -0.063 0.000 2.077 107 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 107 E C 2.381 178.938 176.600 -0.073 0.000 0.989 107 E CA 1.139 57.500 56.400 -0.064 0.000 0.800 107 E CB 0.041 29.725 29.700 -0.026 0.000 0.746 107 E HN 0.289 nan 8.360 nan 0.000 0.452 108 R N -0.024 120.444 120.500 -0.053 0.000 2.075 108 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 108 R C 2.289 178.546 176.300 -0.071 0.000 1.126 108 R CA 1.129 57.208 56.100 -0.034 0.000 0.963 108 R CB -0.308 29.980 30.300 -0.021 0.000 0.858 108 R HN 0.221 nan 8.270 nan 0.000 0.435 109 A N -0.344 122.405 122.820 -0.118 0.000 1.986 109 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 109 A C 1.599 178.972 177.584 -0.350 0.000 1.171 109 A CA 1.887 53.822 52.037 -0.171 0.000 0.640 109 A CB -0.549 18.344 19.000 -0.178 0.000 0.811 109 A HN 0.640 nan 8.150 nan 0.000 0.451 110 G N -1.966 106.542 108.800 -0.486 0.000 2.175 110 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.182 110 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.182 110 G C 0.084 174.651 174.900 -0.554 0.000 1.003 110 G CA -0.051 44.414 45.100 -1.058 0.000 0.666 110 G HN 1.175 nan 8.290 nan 0.000 0.506 111 I N -0.641 119.736 120.570 -0.321 0.000 2.779 111 I HA 0.757 4.927 4.170 -0.000 0.000 0.285 111 I C 1.456 177.452 176.117 -0.201 0.000 1.134 111 I CA 0.078 61.238 61.300 -0.234 0.000 1.398 111 I CB 0.835 38.720 38.000 -0.192 0.000 1.404 111 I HN 0.259 nan 8.210 nan 0.000 0.587 112 A N 3.490 126.170 122.820 -0.233 0.000 2.072 112 A HA 0.719 5.039 4.320 -0.000 0.000 0.216 112 A C 1.103 178.499 177.584 -0.314 0.000 1.156 112 A CA 0.959 52.849 52.037 -0.246 0.000 0.701 112 A CB -0.493 18.351 19.000 -0.261 0.000 0.816 112 A HN 1.251 nan 8.150 nan 0.000 0.458 113 A N -1.013 121.582 122.820 -0.376 0.000 2.608 113 A HA 0.628 4.947 4.320 -0.000 0.000 0.292 113 A C -1.296 176.179 177.584 -0.180 0.000 1.066 113 A CA -0.381 51.473 52.037 -0.306 0.000 0.676 113 A CB 0.631 19.288 19.000 -0.572 0.000 1.277 113 A HN 1.226 nan 8.150 nan 0.000 0.413 114 L N -1.290 119.885 121.223 -0.080 0.000 2.465 114 L HA 0.969 5.309 4.340 -0.000 0.000 0.257 114 L C -0.253 176.614 176.870 -0.005 0.000 0.988 114 L CA -0.411 54.416 54.840 -0.023 0.000 0.827 114 L CB 1.982 44.046 42.059 0.008 0.000 1.397 114 L HN 0.900 nan 8.230 nan 0.000 0.410 115 T N 0.103 114.662 114.554 0.008 0.000 2.797 115 T HA 0.800 5.150 4.350 -0.000 0.000 0.279 115 T C -0.326 174.362 174.700 -0.020 0.000 0.991 115 T CA -0.531 61.566 62.100 -0.004 0.000 0.979 115 T CB 1.217 70.087 68.868 0.004 0.000 0.943 115 T HN 0.535 nan 8.240 nan 0.000 0.444 116 I N 3.328 123.869 120.570 -0.048 0.000 2.404 116 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 116 I C 0.387 176.451 176.117 -0.087 0.000 0.992 116 I CA -0.756 60.503 61.300 -0.068 0.000 1.149 116 I CB 1.642 39.589 38.000 -0.089 0.000 1.315 116 I HN 0.947 nan 8.210 nan 0.000 0.446 117 E N 3.973 124.138 120.200 -0.058 0.000 2.249 117 E HA 0.435 4.785 4.350 -0.000 0.000 0.263 117 E C -0.949 175.635 176.600 -0.028 0.000 0.950 117 E CA -0.612 55.763 56.400 -0.041 0.000 0.827 117 E CB 1.867 31.559 29.700 -0.013 0.000 1.220 117 E HN 0.545 nan 8.360 nan 0.000 0.411 118 D N 0.365 120.767 120.400 0.004 0.000 2.491 118 D HA 0.083 4.723 4.640 -0.000 0.000 0.228 118 D C -0.412 175.909 176.300 0.035 0.000 1.183 118 D CA -0.365 53.656 54.000 0.035 0.000 0.827 118 D CB 0.142 41.016 40.800 0.124 0.000 0.989 118 D HN 0.216 nan 8.370 nan 0.000 0.494 119 T N 1.111 115.669 114.554 0.007 0.000 2.901 119 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 119 T C 0.044 174.711 174.700 -0.054 0.000 1.012 119 T CA -0.635 61.451 62.100 -0.022 0.000 1.135 119 T CB 0.956 69.796 68.868 -0.046 0.000 0.936 119 T HN 0.079 nan 8.240 nan 0.000 0.539 120 L N 5.366 126.559 121.223 -0.050 0.000 2.385 120 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 120 L C -0.942 175.844 176.870 -0.141 0.000 1.106 120 L CA 0.162 54.962 54.840 -0.066 0.000 0.856 120 L CB -1.128 40.913 42.059 -0.030 0.000 1.186 120 L HN 0.531 nan 8.230 nan 0.000 0.453 121 L N 6.979 128.056 121.223 -0.244 0.000 2.445 121 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 121 L C -2.116 174.552 176.870 -0.337 0.000 0.974 121 L CA -1.681 52.901 54.840 -0.431 0.000 0.822 121 L CB 2.262 43.782 42.059 -0.898 0.000 1.339 121 L HN 0.462 nan 8.230 nan 0.000 0.409 122 P HA 0.202 nan 4.420 nan 0.000 0.275 122 P C -0.577 176.662 177.300 -0.101 0.000 1.266 122 P CA -0.513 62.498 63.100 -0.149 0.000 0.793 122 P CB 0.603 32.277 31.700 -0.044 0.000 1.074 123 A N 1.353 124.113 122.820 -0.100 0.000 2.598 123 A HA -0.005 4.314 4.320 -0.000 0.000 0.239 123 A C 0.522 178.087 177.584 -0.033 0.000 1.032 123 A CA 0.350 52.334 52.037 -0.090 0.000 0.760 123 A CB -0.900 18.015 19.000 -0.140 0.000 0.946 123 A HN 0.542 nan 8.150 nan 0.000 0.512 124 Q N 1.702 121.492 119.800 -0.017 0.000 2.214 124 Q HA 0.626 4.966 4.340 -0.000 0.000 0.251 124 Q C -0.310 175.734 176.000 0.074 0.000 0.936 124 Q CA -0.749 55.080 55.803 0.043 0.000 0.894 124 Q CB 1.020 29.782 28.738 0.039 0.000 1.252 124 Q HN 0.627 nan 8.270 nan 0.000 0.448 125 F N 1.207 121.149 119.950 -0.012 0.000 2.595 125 F HA 0.202 4.729 4.527 -0.000 0.000 0.359 125 F C 1.534 177.330 175.800 -0.007 0.000 1.147 125 F CA 2.169 60.167 58.000 -0.004 0.000 1.341 125 F CB 0.171 39.175 39.000 0.006 0.000 1.104 125 F HN 0.904 nan 8.300 nan 0.000 0.603 126 G N 2.540 110.820 108.800 -0.867 0.000 4.825 126 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.224 126 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.224 126 G C 0.410 175.156 174.900 -0.256 0.000 1.356 126 G CA 0.299 45.073 45.100 -0.544 0.000 0.966 126 G HN 0.829 nan 8.290 nan 0.000 0.690 127 R N 1.087 121.507 120.500 -0.134 0.000 2.723 127 R HA 0.311 4.651 4.340 -0.000 0.000 0.358 127 R C 1.508 177.747 176.300 -0.100 0.000 0.966 127 R CA 1.088 57.137 56.100 -0.086 0.000 1.022 127 R CB -0.106 30.168 30.300 -0.043 0.000 0.945 127 R HN 0.738 nan 8.270 nan 0.000 0.420 128 K N 0.933 121.271 120.400 -0.103 0.000 2.362 128 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 128 K C 1.126 177.677 176.600 -0.082 0.000 1.046 128 K CA 1.180 57.406 56.287 -0.101 0.000 0.952 128 K CB 0.141 32.585 32.500 -0.094 0.000 0.753 128 K HN 0.689 nan 8.250 nan 0.000 0.466 129 S N -0.280 115.382 115.700 -0.064 0.000 2.652 129 S HA 0.211 4.681 4.470 -0.000 0.000 0.270 129 S C -0.013 174.556 174.600 -0.052 0.000 1.243 129 S CA -0.865 57.305 58.200 -0.050 0.000 0.999 129 S CB 1.685 64.865 63.200 -0.033 0.000 0.973 129 S HN -0.034 nan 8.310 nan 0.000 0.544 130 T N 2.556 117.084 114.554 -0.042 0.000 2.874 130 T HA 0.394 4.744 4.350 -0.000 0.000 0.321 130 T C -0.778 173.907 174.700 -0.025 0.000 1.075 130 T CA -0.667 61.407 62.100 -0.043 0.000 0.966 130 T CB 0.306 69.144 68.868 -0.050 0.000 1.001 130 T HN 0.571 nan 8.240 nan 0.000 0.476 131 D N 2.049 122.435 120.400 -0.023 0.000 2.466 131 D HA 0.446 5.086 4.640 -0.000 0.000 0.262 131 D C 0.248 176.546 176.300 -0.003 0.000 1.177 131 D CA -0.564 53.431 54.000 -0.009 0.000 1.035 131 D CB 1.275 42.072 40.800 -0.006 0.000 1.105 131 D HN 0.309 nan 8.370 nan 0.000 0.551 132 L N 0.898 122.128 121.223 0.011 0.000 2.334 132 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 132 L C 0.763 177.651 176.870 0.029 0.000 1.036 132 L CA -1.082 53.772 54.840 0.024 0.000 0.807 132 L CB 1.277 43.362 42.059 0.042 0.000 1.231 132 L HN 0.309 nan 8.230 nan 0.000 0.438 133 I N -0.264 120.328 120.570 0.037 0.000 2.993 133 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 133 I C 0.701 176.851 176.117 0.056 0.000 1.215 133 I CA -0.828 60.498 61.300 0.042 0.000 1.393 133 I CB 0.731 38.758 38.000 0.046 0.000 1.371 133 I HN 0.810 nan 8.210 nan 0.000 0.602 134 C N 4.439 123.768 119.300 0.048 0.000 2.703 134 C HA 0.117 4.577 4.460 -0.000 0.000 0.411 134 C C 2.013 177.047 174.990 0.073 0.000 1.290 134 C CA -0.123 58.924 59.018 0.048 0.000 2.054 134 C CB 0.852 28.613 27.740 0.036 0.000 2.732 134 C HN 0.888 nan 8.230 nan 0.000 0.650 135 V N 2.703 122.655 119.914 0.063 0.000 2.568 135 V HA -0.031 4.089 4.120 -0.000 0.000 0.253 135 V C 2.539 178.707 176.094 0.124 0.000 1.072 135 V CA 3.093 65.444 62.300 0.084 0.000 1.084 135 V CB -1.157 30.663 31.823 -0.005 0.000 0.676 135 V HN 1.134 nan 8.190 nan 0.000 0.469 136 E N -0.518 119.731 120.200 0.081 0.000 2.086 136 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 136 E C 2.035 178.682 176.600 0.077 0.000 0.975 136 E CA 1.096 57.540 56.400 0.073 0.000 0.813 136 E CB -0.637 nan 29.700 nan 0.000 0.768 136 E HN 0.858 nan 8.360 nan 0.000 0.457 137 E N 0.027 120.268 120.200 0.068 0.000 2.153 137 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 137 E C 2.328 178.966 176.600 0.062 0.000 0.988 137 E CA 1.069 57.502 56.400 0.056 0.000 0.811 137 E CB -0.493 29.235 29.700 0.047 0.000 0.746 137 E HN 0.450 nan 8.360 nan 0.000 0.466 138 G N 0.475 109.343 108.800 0.113 0.000 2.433 138 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 138 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 138 G C 1.648 176.600 174.900 0.087 0.000 1.186 138 G CA 1.006 46.182 45.100 0.128 0.000 0.779 138 G HN 0.242 nan 8.290 nan 0.000 0.543 139 V N 1.600 121.645 119.914 0.219 0.000 2.343 139 V HA -0.075 4.045 4.120 -0.000 0.000 0.247 139 V C 3.137 179.270 176.094 0.064 0.000 1.051 139 V CA 2.008 64.409 62.300 0.168 0.000 1.036 139 V CB -1.041 30.879 31.823 0.161 0.000 0.654 139 V HN 0.453 nan 8.190 nan 0.000 0.451 140 G N -0.480 108.350 108.800 0.050 0.000 2.418 140 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 140 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 140 G C 1.663 176.565 174.900 0.003 0.000 1.158 140 G CA 0.759 45.875 45.100 0.026 0.000 0.771 140 G HN 0.447 nan 8.290 nan 0.000 0.545 141 K N -0.134 120.258 120.400 -0.012 0.000 2.032 141 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 141 K C 2.395 178.959 176.600 -0.059 0.000 1.048 141 K CA 1.072 57.335 56.287 -0.040 0.000 0.927 141 K CB -0.228 32.235 32.500 -0.061 0.000 0.712 141 K HN 0.218 nan 8.250 nan 0.000 0.441 142 I N 1.018 121.535 120.570 -0.088 0.000 2.394 142 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 142 I C 2.173 178.270 176.117 -0.034 0.000 1.136 142 I CA 1.303 62.547 61.300 -0.093 0.000 1.425 142 I CB -0.798 37.114 38.000 -0.146 0.000 1.079 142 I HN 0.190 nan 8.210 nan 0.000 0.425 143 R N 0.812 121.306 120.500 -0.010 0.000 2.075 143 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 143 R C 2.395 178.696 176.300 0.001 0.000 1.126 143 R CA 1.384 57.487 56.100 0.006 0.000 0.963 143 R CB -0.331 29.980 30.300 0.018 0.000 0.858 143 R HN 0.308 nan 8.270 nan 0.000 0.435 144 A N 1.274 124.092 122.820 -0.004 0.000 1.972 144 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 144 A C 2.334 179.913 177.584 -0.007 0.000 1.169 144 A CA 1.574 53.608 52.037 -0.004 0.000 0.635 144 A CB -0.496 18.500 19.000 -0.006 0.000 0.810 144 A HN 0.388 nan 8.150 nan 0.000 0.446 145 A N -0.067 122.745 122.820 -0.015 0.000 1.873 145 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 145 A C 2.125 179.706 177.584 -0.005 0.000 1.186 145 A CA 1.481 53.510 52.037 -0.014 0.000 0.616 145 A CB -0.617 18.368 19.000 -0.026 0.000 0.823 145 A HN 0.464 nan 8.150 nan 0.000 0.442 146 L N -0.804 120.418 121.223 -0.002 0.000 2.141 146 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 146 L C 2.580 179.455 176.870 0.009 0.000 1.094 146 L CA 1.588 56.432 54.840 0.007 0.000 0.763 146 L CB -0.436 41.630 42.059 0.011 0.000 0.908 146 L HN 0.478 nan 8.230 nan 0.000 0.437 147 E N 0.876 121.080 120.200 0.007 0.000 2.072 147 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 147 E C 2.140 178.743 176.600 0.006 0.000 0.985 147 E CA 1.466 57.871 56.400 0.008 0.000 0.801 147 E CB -0.108 29.596 29.700 0.007 0.000 0.750 147 E HN 0.345 nan 8.360 nan 0.000 0.452 148 A N 0.822 123.644 122.820 0.003 0.000 2.067 148 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 148 A C 1.535 179.121 177.584 0.003 0.000 1.158 148 A CA 0.658 52.696 52.037 0.002 0.000 0.661 148 A CB -0.584 18.416 19.000 -0.002 0.000 0.801 148 A HN 0.216 nan 8.150 nan 0.000 0.452 149 R N -0.116 120.388 120.500 0.007 0.000 2.590 149 R HA 0.260 4.600 4.340 -0.000 0.000 0.274 149 R C 0.320 176.628 176.300 0.014 0.000 1.061 149 R CA 0.300 56.407 56.100 0.011 0.000 1.081 149 R CB 0.596 30.906 30.300 0.016 0.000 0.984 149 R HN 0.044 nan 8.270 nan 0.000 0.448 150 V N 1.730 121.653 119.914 0.016 0.000 2.840 150 V HA -0.008 4.112 4.120 -0.000 0.000 0.234 150 V C 0.372 176.480 176.094 0.023 0.000 1.159 150 V CA 0.547 62.856 62.300 0.014 0.000 1.194 150 V CB -0.252 31.576 31.823 0.008 0.000 0.971 150 V HN 0.797 nan 8.190 nan 0.000 0.494 151 D N 2.652 123.074 120.400 0.038 0.000 2.346 151 D HA 0.083 4.723 4.640 -0.000 0.000 0.260 151 D C -1.534 174.818 176.300 0.088 0.000 1.252 151 D CA -1.967 52.075 54.000 0.071 0.000 0.895 151 D CB 1.743 42.615 40.800 0.120 0.000 1.097 151 D HN 0.165 nan 8.370 nan 0.000 0.489 152 P HA -0.048 nan 4.420 nan 0.000 0.226 152 P C 0.824 178.179 177.300 0.092 0.000 1.153 152 P CA 0.405 63.551 63.100 0.078 0.000 0.777 152 P CB 0.196 31.937 31.700 0.068 0.000 0.794 153 A N -0.294 122.607 122.820 0.135 0.000 2.168 153 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 153 A C 1.135 178.760 177.584 0.069 0.000 1.152 153 A CA 0.028 52.119 52.037 0.091 0.000 0.716 153 A CB -1.183 17.836 19.000 0.033 0.000 0.794 153 A HN 0.227 nan 8.150 nan 0.000 0.465 154 L N 1.538 122.803 121.223 0.070 0.000 2.477 154 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 154 L C -0.127 176.773 176.870 0.050 0.000 1.157 154 L CA 0.718 55.583 54.840 0.040 0.000 0.889 154 L CB 0.248 42.321 42.059 0.024 0.000 1.158 154 L HN 0.123 nan 8.230 nan 0.000 0.473 155 T N 6.996 121.587 114.554 0.062 0.000 2.749 155 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 155 T C 0.100 174.830 174.700 0.051 0.000 0.936 155 T CA -0.202 61.959 62.100 0.101 0.000 1.060 155 T CB 0.288 69.312 68.868 0.261 0.000 0.904 155 T HN 0.311 nan 8.240 nan 0.000 0.500 156 I N 5.079 125.675 120.570 0.044 0.000 2.330 156 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 156 I C -0.018 176.112 176.117 0.022 0.000 1.001 156 I CA -0.571 60.740 61.300 0.019 0.000 1.193 156 I CB 1.040 39.045 38.000 0.007 0.000 1.345 156 I HN 0.563 nan 8.210 nan 0.000 0.461 157 I N 5.269 125.848 120.570 0.015 0.000 2.378 157 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 157 I C 0.390 176.495 176.117 -0.021 0.000 0.992 157 I CA -0.616 60.695 61.300 0.018 0.000 1.154 157 I CB 2.024 40.053 38.000 0.049 0.000 1.315 157 I HN 0.589 nan 8.210 nan 0.000 0.448 158 A N 6.884 129.687 122.820 -0.029 0.000 2.276 158 A HA 0.621 4.940 4.320 -0.000 0.000 0.300 158 A C -0.140 177.432 177.584 -0.020 0.000 1.235 158 A CA -0.451 51.525 52.037 -0.101 0.000 0.867 158 A CB 0.468 19.362 19.000 -0.176 0.000 1.137 158 A HN 0.833 nan 8.150 nan 0.000 0.527 159 R N 1.780 122.255 120.500 -0.042 0.000 2.589 159 R HA 0.714 5.054 4.340 -0.000 0.000 0.293 159 R C -0.611 175.728 176.300 0.064 0.000 0.963 159 R CA -0.040 56.071 56.100 0.017 0.000 0.905 159 R CB 1.623 31.925 30.300 0.003 0.000 1.144 159 R HN 0.649 nan 8.270 nan 0.000 0.459 160 T N 1.154 115.766 114.554 0.095 0.000 2.841 160 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 160 T C -1.616 173.120 174.700 0.060 0.000 1.166 160 T CA -0.837 61.330 62.100 0.111 0.000 1.007 160 T CB 1.383 70.367 68.868 0.194 0.000 1.253 160 T HN 0.648 nan 8.240 nan 0.000 0.511 161 N N 1.442 120.177 118.700 0.058 0.000 2.546 161 N HA 0.510 5.250 4.740 -0.000 0.000 0.238 161 N C 0.083 175.621 175.510 0.047 0.000 0.984 161 N CA -0.436 52.644 53.050 0.050 0.000 0.935 161 N CB 1.181 39.700 38.487 0.054 0.000 1.122 161 N HN 0.683 nan 8.380 nan 0.000 0.510 162 A N 2.932 125.770 122.820 0.031 0.000 2.416 162 A HA 0.072 4.391 4.320 -0.000 0.000 0.252 162 A C 1.335 179.017 177.584 0.163 0.000 1.353 162 A CA 0.023 52.087 52.037 0.044 0.000 0.996 162 A CB -0.416 18.509 19.000 -0.125 0.000 0.961 162 A HN 0.831 nan 8.150 nan 0.000 0.523 163 E N -0.656 119.614 120.200 0.116 0.000 2.192 163 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 163 E C 1.444 178.087 176.600 0.072 0.000 0.922 163 E CA 0.026 56.492 56.400 0.110 0.000 0.924 163 E CB -0.029 29.723 29.700 0.087 0.000 0.911 163 E HN 0.504 nan 8.360 nan 0.000 0.478 164 L N 1.731 122.987 121.223 0.055 0.000 2.056 164 L HA 0.156 4.496 4.340 -0.000 0.000 0.202 164 L C 1.589 178.479 176.870 0.035 0.000 1.086 164 L CA 0.241 55.102 54.840 0.035 0.000 0.758 164 L CB -0.787 41.288 42.059 0.026 0.000 0.912 164 L HN 0.288 nan 8.230 nan 0.000 0.446 165 I N 0.594 121.186 120.570 0.038 0.000 2.775 165 I HA -0.014 4.156 4.170 -0.000 0.000 0.290 165 I C 0.099 176.246 176.117 0.049 0.000 1.203 165 I CA -0.762 60.559 61.300 0.035 0.000 1.433 165 I CB -0.014 38.004 38.000 0.031 0.000 1.354 165 I HN 0.238 nan 8.210 nan 0.000 0.579 166 D N 5.111 125.533 120.400 0.036 0.000 2.378 166 D HA -0.081 4.559 4.640 -0.000 0.000 0.238 166 D C 1.144 177.485 176.300 0.069 0.000 1.180 166 D CA -0.415 53.610 54.000 0.042 0.000 0.895 166 D CB 1.678 42.491 40.800 0.022 0.000 1.192 166 D HN 0.518 nan 8.370 nan 0.000 0.438 167 V N 1.147 121.121 119.914 0.100 0.000 2.370 167 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 167 V C 1.511 177.647 176.094 0.070 0.000 1.068 167 V CA 2.320 64.704 62.300 0.140 0.000 1.061 167 V CB -0.389 31.541 31.823 0.179 0.000 0.656 167 V HN 0.503 nan 8.190 nan 0.000 0.455 168 D N 0.220 120.648 120.400 0.046 0.000 2.097 168 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 168 D C 2.273 178.579 176.300 0.010 0.000 0.984 168 D CA 1.634 55.650 54.000 0.028 0.000 0.826 168 D CB -0.402 40.411 40.800 0.022 0.000 0.973 168 D HN 0.556 nan 8.370 nan 0.000 0.460 169 A N 1.078 123.903 122.820 0.009 0.000 1.927 169 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 169 A C 2.580 180.152 177.584 -0.021 0.000 1.185 169 A CA 1.645 53.679 52.037 -0.005 0.000 0.639 169 A CB -0.893 18.110 19.000 0.006 0.000 0.820 169 A HN 0.151 nan 8.150 nan 0.000 0.451 170 V N 0.254 120.166 119.914 -0.003 0.000 2.220 170 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 170 V C 2.420 178.483 176.094 -0.052 0.000 1.049 170 V CA 2.285 64.573 62.300 -0.021 0.000 1.003 170 V CB -0.883 30.939 31.823 -0.002 0.000 0.634 170 V HN 0.621 nan 8.190 nan 0.000 0.444 171 I N -0.415 120.140 120.570 -0.024 0.000 2.236 171 I HA -0.325 3.845 4.170 -0.000 0.000 0.249 171 I C 2.676 178.760 176.117 -0.055 0.000 1.102 171 I CA 1.694 62.982 61.300 -0.020 0.000 1.365 171 I CB -0.624 37.390 38.000 0.024 0.000 1.051 171 I HN 0.358 nan 8.210 nan 0.000 0.420 172 Q N 1.174 120.935 119.800 -0.065 0.000 2.030 172 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 172 Q C 2.475 178.360 176.000 -0.193 0.000 0.986 172 Q CA 1.887 57.634 55.803 -0.093 0.000 0.843 172 Q CB -0.115 28.582 28.738 -0.068 0.000 0.904 172 Q HN 0.520 nan 8.270 nan 0.000 0.420 173 R N -0.425 119.916 120.500 -0.265 0.000 2.070 173 R HA -0.122 4.217 4.340 -0.000 0.000 0.233 173 R C 2.495 178.288 176.300 -0.846 0.000 1.137 173 R CA 2.035 57.783 56.100 -0.587 0.000 0.945 173 R CB -0.753 29.290 30.300 -0.429 0.000 0.845 173 R HN 0.455 nan 8.270 nan 0.000 0.430 174 T N 0.122 114.436 114.554 -0.400 0.000 2.759 174 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 174 T C 2.049 176.674 174.700 -0.126 0.000 1.042 174 T CA 1.046 63.030 62.100 -0.194 0.000 1.140 174 T CB -0.389 68.447 68.868 -0.053 0.000 0.864 174 T HN 0.108 nan 8.240 nan 0.000 0.455 175 L N 1.030 122.180 121.223 -0.122 0.000 2.027 175 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 175 L C 3.374 180.220 176.870 -0.041 0.000 1.074 175 L CA 1.233 56.046 54.840 -0.046 0.000 0.745 175 L CB -0.883 41.161 42.059 -0.025 0.000 0.898 175 L HN 0.364 nan 8.230 nan 0.000 0.433 176 A N -0.406 122.347 122.820 -0.111 0.000 1.917 176 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 176 A C 2.091 179.732 177.584 0.095 0.000 1.182 176 A CA 1.718 53.723 52.037 -0.054 0.000 0.633 176 A CB -0.860 18.064 19.000 -0.127 0.000 0.819 176 A HN 0.365 nan 8.150 nan 0.000 0.448 177 Y N -0.271 120.033 120.300 0.007 0.000 2.145 177 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 177 Y C 2.642 178.539 175.900 -0.004 0.000 1.145 177 Y CA 1.038 59.140 58.100 0.002 0.000 1.148 177 Y CB -1.316 37.143 38.460 -0.002 0.000 0.981 177 Y HN 0.561 nan 8.280 nan 0.000 0.507 178 Q N 0.423 120.308 119.800 0.142 0.000 2.084 178 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 178 Q C 2.183 178.219 176.000 0.061 0.000 0.978 178 Q CA 1.961 57.794 55.803 0.049 0.000 0.844 178 Q CB -0.050 28.680 28.738 -0.014 0.000 0.898 178 Q HN 0.485 nan 8.270 nan 0.000 0.426 179 E N 0.480 120.724 120.200 0.073 0.000 2.033 179 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 179 E C 1.712 178.357 176.600 0.074 0.000 1.011 179 E CA 1.940 58.384 56.400 0.073 0.000 0.815 179 E CB -0.534 29.201 29.700 0.057 0.000 0.755 179 E HN 0.439 nan 8.360 nan 0.000 0.451 180 A N -0.688 122.187 122.820 0.092 0.000 2.139 180 A HA 0.011 4.331 4.320 -0.000 0.000 0.221 180 A C 1.903 179.523 177.584 0.060 0.000 1.159 180 A CA 1.805 53.891 52.037 0.083 0.000 0.662 180 A CB -0.914 18.153 19.000 0.113 0.000 0.796 180 A HN 0.835 nan 8.150 nan 0.000 0.463 181 G N -3.141 105.695 108.800 0.059 0.000 2.159 181 G HA2 0.234 4.193 3.960 -0.000 0.000 0.170 181 G HA3 0.234 4.193 3.960 -0.000 0.000 0.170 181 G C 0.294 175.214 174.900 0.034 0.000 1.007 181 G CA 0.162 45.289 45.100 0.045 0.000 0.672 181 G HN 1.587 nan 8.290 nan 0.000 0.507 182 A N 0.385 123.226 122.820 0.035 0.000 2.540 182 A HA 0.464 4.783 4.320 -0.000 0.000 0.239 182 A C 1.225 178.818 177.584 0.016 0.000 1.061 182 A CA 0.909 52.959 52.037 0.022 0.000 0.758 182 A CB 0.255 19.272 19.000 0.027 0.000 0.991 182 A HN 0.278 nan 8.150 nan 0.000 0.502 183 D N 1.238 121.653 120.400 0.024 0.000 2.348 183 D HA 0.145 4.785 4.640 -0.000 0.000 0.216 183 D C 0.850 177.162 176.300 0.020 0.000 0.970 183 D CA 1.637 55.654 54.000 0.029 0.000 0.889 183 D CB 0.281 41.113 40.800 0.054 0.000 0.912 183 D HN 0.755 nan 8.370 nan 0.000 0.524 184 G N -0.033 108.780 108.800 0.021 0.000 2.523 184 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 184 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 184 G C -1.625 173.289 174.900 0.025 0.000 1.450 184 G CA -0.646 44.466 45.100 0.019 0.000 0.790 184 G HN -0.086 nan 8.290 nan 0.000 0.496 185 I N 0.130 120.712 120.570 0.021 0.000 2.474 185 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 185 I C -0.325 175.805 176.117 0.022 0.000 1.005 185 I CA -0.775 60.546 61.300 0.035 0.000 1.113 185 I CB 1.391 39.412 38.000 0.035 0.000 1.289 185 I HN 0.562 nan 8.210 nan 0.000 0.436 186 C N 7.756 127.070 119.300 0.025 0.000 2.303 186 C HA 0.702 5.162 4.460 -0.000 0.000 0.326 186 C C -0.228 174.761 174.990 -0.002 0.000 1.285 186 C CA -0.389 58.632 59.018 0.006 0.000 1.675 186 C CB -0.138 27.606 27.740 0.007 0.000 2.289 186 C HN 0.656 nan 8.230 nan 0.000 0.512 187 L N 6.395 127.598 121.223 -0.033 0.000 2.349 187 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 187 L C -0.128 176.704 176.870 -0.064 0.000 0.996 187 L CA -0.413 54.398 54.840 -0.047 0.000 0.825 187 L CB 1.584 43.594 42.059 -0.081 0.000 1.243 187 L HN 0.406 nan 8.230 nan 0.000 0.412 188 V N 3.145 123.039 119.914 -0.033 0.000 2.472 188 V HA 0.695 4.815 4.120 -0.000 0.000 0.290 188 V C 0.846 176.953 176.094 0.022 0.000 1.037 188 V CA 0.616 62.906 62.300 -0.016 0.000 0.908 188 V CB 1.494 33.342 31.823 0.041 0.000 0.985 188 V HN 0.945 nan 8.190 nan 0.000 0.454 189 G N 4.575 113.403 108.800 0.047 0.000 2.182 189 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.248 189 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.248 189 G C -0.086 174.864 174.900 0.084 0.000 1.042 189 G CA 0.113 45.266 45.100 0.087 0.000 0.775 189 G HN 1.034 nan 8.290 nan 0.000 0.501 190 V N 0.217 120.135 119.914 0.006 0.000 2.572 190 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 190 V C 1.940 178.117 176.094 0.137 0.000 1.039 190 V CA 0.644 62.938 62.300 -0.009 0.000 1.055 190 V CB 1.120 32.846 31.823 -0.163 0.000 0.969 190 V HN 0.533 nan 8.190 nan 0.000 0.482 191 R N 2.089 122.812 120.500 0.371 0.000 2.062 191 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 191 R C 0.056 176.396 176.300 0.067 0.000 1.128 191 R CA 1.569 57.758 56.100 0.149 0.000 0.960 191 R CB 0.119 30.446 30.300 0.045 0.000 0.855 191 R HN 1.032 nan 8.270 nan 0.000 0.432 192 D N -3.919 116.523 120.400 0.071 0.000 2.779 192 D HA 0.033 4.673 4.640 -0.000 0.000 0.331 192 D C 0.012 176.297 176.300 -0.024 0.000 1.331 192 D CA -0.730 53.275 54.000 0.008 0.000 0.866 192 D CB -0.358 40.489 40.800 0.078 0.000 1.409 192 D HN -0.231 nan 8.370 nan 0.000 0.486 193 F N 0.309 120.293 119.950 0.056 0.000 2.234 193 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 193 F C 2.659 178.488 175.800 0.050 0.000 1.087 193 F CA 1.487 59.511 58.000 0.041 0.000 1.340 193 F CB -0.494 38.521 39.000 0.024 0.000 1.031 193 F HN 0.548 nan 8.300 nan 0.000 0.500 194 A N -0.722 122.230 122.820 0.221 0.000 1.892 194 A HA -0.300 4.019 4.320 -0.000 0.000 0.218 194 A C 2.144 179.826 177.584 0.164 0.000 1.188 194 A CA 2.173 54.300 52.037 0.150 0.000 0.631 194 A CB -1.388 17.672 19.000 0.100 0.000 0.822 194 A HN 0.542 nan 8.150 nan 0.000 0.447 195 H N -1.424 117.663 119.070 0.029 0.000 2.321 195 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 195 H C 2.102 177.427 175.328 -0.005 0.000 1.087 195 H CA 1.402 57.452 56.048 0.004 0.000 1.319 195 H CB -0.028 29.726 29.762 -0.014 0.000 1.379 195 H HN 0.386 nan 8.280 nan 0.000 0.501 196 L N 1.480 122.719 121.223 0.026 0.000 1.970 196 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 196 L C 2.116 178.982 176.870 -0.006 0.000 1.071 196 L CA 1.888 56.688 54.840 -0.066 0.000 0.751 196 L CB -0.681 41.313 42.059 -0.109 0.000 0.889 196 L HN 0.298 nan 8.230 nan 0.000 0.432 197 E N -0.338 119.900 120.200 0.064 0.000 2.086 197 E HA -0.326 4.023 4.350 -0.000 0.000 0.200 197 E C 2.164 178.769 176.600 0.008 0.000 1.012 197 E CA 1.548 57.977 56.400 0.049 0.000 0.812 197 E CB -0.464 29.281 29.700 0.075 0.000 0.743 197 E HN 0.688 nan 8.360 nan 0.000 0.453 198 A N 1.034 123.872 122.820 0.031 0.000 1.869 198 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 198 A C 2.223 179.803 177.584 -0.007 0.000 1.203 198 A CA 1.941 53.992 52.037 0.025 0.000 0.638 198 A CB -0.851 18.195 19.000 0.078 0.000 0.831 198 A HN 0.211 nan 8.150 nan 0.000 0.450 199 I N -0.397 120.159 120.570 -0.023 0.000 2.202 199 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 199 I C 2.895 178.988 176.117 -0.040 0.000 1.091 199 I CA 1.075 62.349 61.300 -0.044 0.000 1.368 199 I CB -0.417 37.523 38.000 -0.100 0.000 1.058 199 I HN 0.330 nan 8.210 nan 0.000 0.410 200 A N 0.107 122.901 122.820 -0.043 0.000 2.076 200 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 200 A C 2.304 179.854 177.584 -0.057 0.000 1.160 200 A CA 1.607 53.623 52.037 -0.035 0.000 0.653 200 A CB -0.653 18.338 19.000 -0.015 0.000 0.801 200 A HN 0.503 nan 8.150 nan 0.000 0.455 201 E N -0.688 119.439 120.200 -0.121 0.000 2.038 201 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 201 E C 0.683 177.065 176.600 -0.363 0.000 1.000 201 E CA 1.291 57.518 56.400 -0.288 0.000 0.803 201 E CB -0.135 29.299 29.700 -0.444 0.000 0.750 201 E HN 0.770 nan 8.360 nan 0.000 0.448 202 H N -0.809 118.284 119.070 0.037 0.000 2.487 202 H HA 0.265 4.821 4.556 -0.000 0.000 0.290 202 H C -0.265 175.109 175.328 0.076 0.000 1.081 202 H CA -0.033 56.048 56.048 0.055 0.000 1.116 202 H CB 0.023 29.808 29.762 0.040 0.000 1.560 202 H HN 0.068 nan 8.280 nan 0.000 0.548 203 L N 1.437 122.727 121.223 0.112 0.000 2.334 203 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 203 L C 1.444 178.368 176.870 0.091 0.000 1.036 203 L CA -0.554 54.319 54.840 0.056 0.000 0.807 203 L CB 1.193 43.246 42.059 -0.010 0.000 1.231 203 L HN 0.292 nan 8.230 nan 0.000 0.438 204 H N 1.834 120.927 119.070 0.038 0.000 3.233 204 H HA 0.292 4.847 4.556 -0.000 0.000 0.263 204 H C 0.004 175.347 175.328 0.025 0.000 1.168 204 H CA -0.398 55.667 56.048 0.029 0.000 1.159 204 H CB 0.094 29.875 29.762 0.033 0.000 1.593 204 H HN 0.505 nan 8.280 nan 0.000 0.580 205 I N -0.003 120.400 120.570 -0.279 0.000 2.428 205 I HA 0.517 4.686 4.170 -0.000 0.000 0.296 205 I C -2.680 173.398 176.117 -0.066 0.000 0.985 205 I CA -2.596 58.607 61.300 -0.162 0.000 1.260 205 I CB 1.139 39.023 38.000 -0.194 0.000 1.389 205 I HN -0.316 nan 8.210 nan 0.000 0.484 206 P HA 0.082 nan 4.420 nan 0.000 0.264 206 P C -0.893 176.397 177.300 -0.017 0.000 1.173 206 P CA 0.360 63.446 63.100 -0.024 0.000 0.761 206 P CB 0.385 32.066 31.700 -0.033 0.000 0.794 207 L N 2.848 124.062 121.223 -0.016 0.000 2.330 207 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 207 L C 0.172 177.034 176.870 -0.013 0.000 1.013 207 L CA -0.807 54.023 54.840 -0.015 0.000 0.816 207 L CB 1.675 43.719 42.059 -0.025 0.000 1.287 207 L HN 0.389 nan 8.230 nan 0.000 0.435 208 M N 2.790 122.382 119.600 -0.013 0.000 2.393 208 M HA 0.556 5.036 4.480 -0.000 0.000 0.299 208 M C -2.227 174.044 176.300 -0.048 0.000 1.103 208 M CA -0.663 54.628 55.300 -0.014 0.000 0.910 208 M CB 2.365 34.982 32.600 0.028 0.000 1.659 208 M HN 0.371 nan 8.290 nan 0.000 0.445 209 L N 4.662 125.837 121.223 -0.079 0.000 2.362 209 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 209 L C -1.023 175.756 176.870 -0.151 0.000 0.998 209 L CA -0.411 54.361 54.840 -0.114 0.000 0.820 209 L CB 2.313 44.294 42.059 -0.130 0.000 1.270 209 L HN 0.563 nan 8.230 nan 0.000 0.415 210 V N 2.937 122.734 119.914 -0.194 0.000 2.270 210 V HA 0.204 4.324 4.120 -0.000 0.000 0.263 210 V C 1.123 176.961 176.094 -0.427 0.000 1.066 210 V CA 0.169 62.260 62.300 -0.348 0.000 0.857 210 V CB 0.602 32.193 31.823 -0.387 0.000 1.099 210 V HN 0.987 nan 8.190 nan 0.000 0.476 211 T N 0.183 114.544 114.554 -0.322 0.000 3.035 211 T HA -0.056 4.294 4.350 -0.000 0.000 0.259 211 T C 0.864 175.522 174.700 -0.069 0.000 1.078 211 T CA 0.374 62.372 62.100 -0.170 0.000 1.132 211 T CB -0.327 68.494 68.868 -0.077 0.000 0.900 211 T HN 0.511 nan 8.240 nan 0.000 0.480 212 Y N 1.601 121.913 120.300 0.020 0.000 3.589 212 Y HA -0.099 4.451 4.550 -0.000 0.000 0.218 212 Y C 1.592 177.516 175.900 0.041 0.000 1.234 212 Y CA 0.545 58.666 58.100 0.035 0.000 1.576 212 Y CB -2.269 36.218 38.460 0.046 0.000 1.487 212 Y HN 0.670 nan 8.280 nan 0.000 0.616 213 G N -0.937 107.944 108.800 0.136 0.000 2.205 213 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.261 213 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.261 213 G C 0.242 175.194 174.900 0.087 0.000 0.980 213 G CA 0.026 45.191 45.100 0.108 0.000 0.632 213 G HN 0.769 nan 8.290 nan 0.000 0.533 214 N N 1.581 120.331 118.700 0.084 0.000 1.923 214 N HA 0.027 4.766 4.740 -0.000 0.000 0.305 214 N C -0.534 175.005 175.510 0.049 0.000 1.339 214 N CA 0.181 53.267 53.050 0.059 0.000 0.825 214 N CB 0.728 39.236 38.487 0.035 0.000 1.095 214 N HN 0.243 nan 8.380 nan 0.000 0.498 215 P HA -0.067 nan 4.420 nan 0.000 0.223 215 P C 0.909 178.255 177.300 0.078 0.000 1.151 215 P CA 0.845 63.983 63.100 0.064 0.000 0.787 215 P CB 0.284 32.018 31.700 0.057 0.000 0.788 216 Q N -0.665 119.173 119.800 0.064 0.000 2.364 216 Q HA 0.025 4.365 4.340 -0.000 0.000 0.207 216 Q C 1.409 177.449 176.000 0.067 0.000 0.970 216 Q CA 0.941 56.794 55.803 0.083 0.000 0.888 216 Q CB -0.261 28.507 28.738 0.051 0.000 0.951 216 Q HN 0.402 nan 8.270 nan 0.000 0.469 217 L N 0.249 121.450 121.223 -0.038 0.000 2.910 217 L HA 0.212 4.552 4.340 -0.000 0.000 0.252 217 L C 0.946 177.847 176.870 0.052 0.000 1.195 217 L CA -0.296 54.385 54.840 -0.265 0.000 1.003 217 L CB 0.210 42.053 42.059 -0.359 0.000 1.328 217 L HN -0.070 nan 8.230 nan 0.000 0.540 218 R N 1.139 121.756 120.500 0.195 0.000 2.612 218 R HA 0.366 4.705 4.340 -0.000 0.000 0.273 218 R C -0.631 175.819 176.300 0.251 0.000 1.376 218 R CA -0.025 56.187 56.100 0.188 0.000 1.171 218 R CB -0.587 29.784 30.300 0.119 0.000 1.151 218 R HN 0.211 nan 8.270 nan 0.000 0.560 219 D N 1.116 121.703 120.400 0.311 0.000 2.251 219 D HA 0.082 4.721 4.640 -0.000 0.000 0.210 219 D C -0.707 175.726 176.300 0.221 0.000 1.304 219 D CA -0.480 53.651 54.000 0.219 0.000 0.912 219 D CB 0.998 41.856 40.800 0.097 0.000 1.553 219 D HN 0.232 nan 8.370 nan 0.000 0.526 220 D N 1.842 122.322 120.400 0.134 0.000 2.123 220 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 220 D C 2.023 178.354 176.300 0.053 0.000 0.976 220 D CA 1.499 55.564 54.000 0.108 0.000 0.831 220 D CB 0.074 40.927 40.800 0.089 0.000 0.974 220 D HN 0.501 nan 8.370 nan 0.000 0.469 221 A N 0.826 123.658 122.820 0.020 0.000 1.883 221 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 221 A C 2.184 179.768 177.584 -0.001 0.000 1.186 221 A CA 1.899 53.931 52.037 -0.008 0.000 0.624 221 A CB -0.542 18.443 19.000 -0.026 0.000 0.822 221 A HN 0.144 nan 8.150 nan 0.000 0.444 222 R N -0.402 120.095 120.500 -0.005 0.000 2.070 222 R HA -0.068 4.272 4.340 -0.000 0.000 0.233 222 R C 2.098 178.472 176.300 0.124 0.000 1.137 222 R CA 1.592 57.680 56.100 -0.021 0.000 0.945 222 R CB -0.521 29.634 30.300 -0.243 0.000 0.845 222 R HN 0.496 nan 8.270 nan 0.000 0.430 223 L N 0.364 121.737 121.223 0.250 0.000 2.010 223 L HA -0.297 4.042 4.340 -0.000 0.000 0.219 223 L C 2.707 179.627 176.870 0.083 0.000 1.077 223 L CA 1.770 56.735 54.840 0.208 0.000 0.773 223 L CB -0.682 41.464 42.059 0.144 0.000 0.892 223 L HN 0.435 nan 8.230 nan 0.000 0.436 224 A N -0.359 122.484 122.820 0.039 0.000 1.877 224 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 224 A C 2.335 179.925 177.584 0.009 0.000 1.186 224 A CA 1.510 53.548 52.037 0.002 0.000 0.620 224 A CB -0.514 18.468 19.000 -0.029 0.000 0.822 224 A HN 0.333 nan 8.150 nan 0.000 0.443 225 R N -0.617 119.891 120.500 0.013 0.000 2.127 225 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 225 R C 1.629 177.941 176.300 0.020 0.000 1.134 225 R CA 1.330 57.436 56.100 0.009 0.000 0.975 225 R CB -0.491 29.808 30.300 -0.001 0.000 0.865 225 R HN 0.506 nan 8.270 nan 0.000 0.447 226 L N -0.492 120.755 121.223 0.040 0.000 2.610 226 L HA 0.038 4.378 4.340 -0.000 0.000 0.232 226 L C 1.341 178.224 176.870 0.021 0.000 1.149 226 L CA 0.663 55.528 54.840 0.040 0.000 0.872 226 L CB 0.016 42.123 42.059 0.081 0.000 0.992 226 L HN 0.527 nan 8.230 nan 0.000 0.447 227 G N -0.109 108.700 108.800 0.016 0.000 2.194 227 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 227 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 227 G C 0.447 175.345 174.900 -0.004 0.000 0.987 227 G CA 0.129 45.232 45.100 0.006 0.000 0.635 227 G HN 0.250 nan 8.290 nan 0.000 0.520 228 V N -0.292 119.619 119.914 -0.005 0.000 2.599 228 V HA 0.653 4.773 4.120 -0.000 0.000 0.300 228 V C 1.247 177.328 176.094 -0.022 0.000 1.034 228 V CA 0.652 62.940 62.300 -0.020 0.000 1.115 228 V CB 1.279 33.080 31.823 -0.035 0.000 0.934 228 V HN 0.246 nan 8.190 nan 0.000 0.485 229 R N 3.295 123.785 120.500 -0.018 0.000 2.342 229 R HA 0.427 4.767 4.340 -0.000 0.000 0.204 229 R C -0.418 175.908 176.300 0.043 0.000 0.882 229 R CA 0.397 56.502 56.100 0.009 0.000 1.041 229 R CB 1.105 31.397 30.300 -0.014 0.000 1.188 229 R HN 0.642 nan 8.270 nan 0.000 0.598 230 V N 1.530 121.447 119.914 0.005 0.000 2.709 230 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 230 V C -0.615 175.430 176.094 -0.082 0.000 1.062 230 V CA -0.874 61.435 62.300 0.015 0.000 0.901 230 V CB 2.841 34.724 31.823 0.099 0.000 1.003 230 V HN -0.260 nan 8.190 nan 0.000 0.425 231 V N 4.901 124.701 119.914 -0.189 0.000 2.487 231 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 231 V C -0.334 175.669 176.094 -0.152 0.000 1.028 231 V CA -0.683 61.459 62.300 -0.263 0.000 0.860 231 V CB 2.011 33.491 31.823 -0.572 0.000 0.991 231 V HN 0.601 nan 8.190 nan 0.000 0.427 232 V N 4.666 124.509 119.914 -0.119 0.000 2.333 232 V HA 0.323 4.443 4.120 -0.000 0.000 0.274 232 V C 0.928 176.946 176.094 -0.128 0.000 1.028 232 V CA -0.384 61.849 62.300 -0.111 0.000 0.851 232 V CB 1.056 32.801 31.823 -0.130 0.000 1.000 232 V HN 0.843 nan 8.190 nan 0.000 0.456 233 N N 3.255 121.930 118.700 -0.043 0.000 2.424 233 N HA 0.217 4.957 4.740 -0.000 0.000 0.178 233 N C 0.871 176.361 175.510 -0.034 0.000 1.060 233 N CA 1.142 54.188 53.050 -0.007 0.000 0.901 233 N CB 0.984 39.530 38.487 0.097 0.000 0.979 233 N HN 0.952 nan 8.380 nan 0.000 0.451 234 G N -0.694 107.989 108.800 -0.196 0.000 2.250 234 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.252 234 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.252 234 G C -1.021 173.498 174.900 -0.636 0.000 1.325 234 G CA -0.648 44.280 45.100 -0.285 0.000 1.091 234 G HN 0.346 nan 8.290 nan 0.000 0.476 235 H N 0.240 119.259 119.070 -0.084 0.000 2.665 235 H HA 0.479 5.035 4.556 -0.000 0.000 0.248 235 H C 1.976 176.918 175.328 -0.645 0.000 1.175 235 H CA 0.713 56.568 56.048 -0.321 0.000 0.952 235 H CB 0.504 30.045 29.762 -0.369 0.000 1.883 235 H HN 0.788 nan 8.280 nan 0.000 0.623 236 A N 1.323 123.987 122.820 -0.259 0.000 1.971 236 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 236 A C 2.541 180.094 177.584 -0.052 0.000 1.182 236 A CA 2.049 54.034 52.037 -0.088 0.000 0.649 236 A CB -0.495 18.545 19.000 0.068 0.000 0.818 236 A HN 0.443 nan 8.150 nan 0.000 0.458 237 A N -2.097 120.719 122.820 -0.007 0.000 1.969 237 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 237 A C 2.102 179.745 177.584 0.098 0.000 1.169 237 A CA 1.607 53.700 52.037 0.094 0.000 0.635 237 A CB -0.650 18.447 19.000 0.162 0.000 0.810 237 A HN 0.733 nan 8.150 nan 0.000 0.445 238 Y N -0.298 119.880 120.300 -0.203 0.000 2.184 238 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 238 Y C 1.809 177.613 175.900 -0.159 0.000 1.129 238 Y CA 1.643 59.475 58.100 -0.447 0.000 1.144 238 Y CB -0.371 37.613 38.460 -0.793 0.000 0.995 238 Y HN 0.289 nan 8.280 nan 0.000 0.513 239 F N 0.025 119.966 119.950 -0.016 0.000 2.216 239 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 239 F C 2.571 178.314 175.800 -0.096 0.000 1.085 239 F CA 0.697 58.653 58.000 -0.074 0.000 1.326 239 F CB -1.649 37.365 39.000 0.024 0.000 1.027 239 F HN 0.144 nan 8.300 nan 0.000 0.497 240 A N 0.247 123.130 122.820 0.106 0.000 1.933 240 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 240 A C 2.503 180.097 177.584 0.015 0.000 1.175 240 A CA 1.705 53.785 52.037 0.071 0.000 0.628 240 A CB -1.188 17.858 19.000 0.077 0.000 0.814 240 A HN 0.294 nan 8.150 nan 0.000 0.444 241 A N 0.328 123.113 122.820 -0.059 0.000 1.858 241 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 241 A C 1.988 179.492 177.584 -0.133 0.000 1.190 241 A CA 1.646 53.623 52.037 -0.099 0.000 0.617 241 A CB -0.553 18.351 19.000 -0.160 0.000 0.827 241 A HN 0.396 nan 8.150 nan 0.000 0.443 242 I N 0.246 120.675 120.570 -0.235 0.000 2.118 242 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 242 I C 2.379 178.514 176.117 0.030 0.000 1.070 242 I CA 2.171 63.402 61.300 -0.116 0.000 1.327 242 I CB -1.374 36.580 38.000 -0.077 0.000 1.034 242 I HN 0.441 nan 8.210 nan 0.000 0.405 243 K N 0.809 121.237 120.400 0.047 0.000 2.057 243 K HA -0.154 4.165 4.320 -0.000 0.000 0.207 243 K C 2.204 178.879 176.600 0.125 0.000 1.049 243 K CA 1.606 57.950 56.287 0.095 0.000 0.931 243 K CB -0.050 32.490 32.500 0.066 0.000 0.714 243 K HN 0.282 nan 8.250 nan 0.000 0.440 244 A N 0.412 123.275 122.820 0.072 0.000 1.933 244 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 244 A C 2.152 179.769 177.584 0.055 0.000 1.175 244 A CA 2.147 54.222 52.037 0.063 0.000 0.628 244 A CB -0.938 18.087 19.000 0.042 0.000 0.814 244 A HN 0.416 nan 8.150 nan 0.000 0.444 245 T N -1.619 112.959 114.554 0.041 0.000 2.708 245 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 245 T C 1.773 176.492 174.700 0.031 0.000 1.037 245 T CA 1.650 63.761 62.100 0.018 0.000 1.146 245 T CB -0.455 68.408 68.868 -0.009 0.000 0.865 245 T HN 0.577 nan 8.240 nan 0.000 0.435 246 Y N 2.266 122.550 120.300 -0.026 0.000 2.128 246 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 246 Y C 2.099 178.003 175.900 0.008 0.000 1.154 246 Y CA 1.744 59.840 58.100 -0.006 0.000 1.149 246 Y CB -0.320 38.172 38.460 0.054 0.000 0.976 246 Y HN 0.139 nan 8.280 nan 0.000 0.505 247 D N -0.938 119.550 120.400 0.146 0.000 2.149 247 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 247 D C 2.380 178.661 176.300 -0.031 0.000 0.972 247 D CA 1.306 55.351 54.000 0.074 0.000 0.835 247 D CB -0.870 40.004 40.800 0.123 0.000 0.966 247 D HN 0.473 nan 8.370 nan 0.000 0.476 248 C N 0.393 119.679 119.300 -0.024 0.000 2.453 248 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 248 C C 2.759 177.703 174.990 -0.077 0.000 1.262 248 C CA 0.342 59.338 59.018 -0.037 0.000 1.718 248 C CB -1.175 26.555 27.740 -0.018 0.000 2.031 248 C HN 0.264 nan 8.230 nan 0.000 0.480 249 L N 0.346 121.498 121.223 -0.118 0.000 2.056 249 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 249 L C 2.990 179.747 176.870 -0.188 0.000 1.078 249 L CA 1.616 56.370 54.840 -0.144 0.000 0.749 249 L CB -0.870 41.091 42.059 -0.163 0.000 0.901 249 L HN 0.377 nan 8.230 nan 0.000 0.433 250 R N 0.666 120.983 120.500 -0.305 0.000 2.096 250 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 250 R C 2.082 178.301 176.300 -0.134 0.000 1.139 250 R CA 2.112 58.039 56.100 -0.288 0.000 0.952 250 R CB -0.136 29.928 30.300 -0.392 0.000 0.854 250 R HN 0.456 nan 8.270 nan 0.000 0.436 251 E N -0.224 119.919 120.200 -0.095 0.000 2.106 251 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 251 E C 1.988 178.561 176.600 -0.045 0.000 0.984 251 E CA 1.222 57.592 56.400 -0.050 0.000 0.806 251 E CB 0.022 29.704 29.700 -0.029 0.000 0.750 251 E HN 0.498 nan 8.360 nan 0.000 0.458 252 E N 0.579 120.747 120.200 -0.054 0.000 2.072 252 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 252 E C 2.139 178.713 176.600 -0.043 0.000 0.985 252 E CA 0.732 57.106 56.400 -0.043 0.000 0.801 252 E CB -0.006 29.667 29.700 -0.044 0.000 0.750 252 E HN -0.053 nan 8.360 nan 0.000 0.452 253 R N 0.094 120.559 120.500 -0.058 0.000 2.096 253 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 253 R C 1.165 177.443 176.300 -0.036 0.000 1.127 253 R CA 1.552 57.623 56.100 -0.050 0.000 0.968 253 R CB -0.401 29.858 30.300 -0.068 0.000 0.861 253 R HN 0.290 nan 8.270 nan 0.000 0.440 254 G N -2.204 106.574 108.800 -0.036 0.000 2.132 254 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.228 254 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.228 254 G C 0.016 174.905 174.900 -0.018 0.000 1.000 254 G CA 0.144 45.231 45.100 -0.022 0.000 0.693 254 G HN 0.648 nan 8.290 nan 0.000 0.515 255 A N -0.547 122.255 122.820 -0.030 0.000 2.271 255 A HA 0.885 5.205 4.320 -0.000 0.000 0.288 255 A C 1.064 178.649 177.584 0.002 0.000 1.094 255 A CA 0.155 52.183 52.037 -0.016 0.000 0.828 255 A CB 0.841 19.822 19.000 -0.031 0.000 1.091 255 A HN 1.876 nan 8.150 nan 0.000 0.493 256 V N -0.701 119.228 119.914 0.024 0.000 2.811 256 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 256 V C 0.805 176.944 176.094 0.075 0.000 1.063 256 V CA -0.601 61.723 62.300 0.040 0.000 1.088 256 V CB -0.015 31.831 31.823 0.039 0.000 0.982 256 V HN 1.524 nan 8.190 nan 0.000 0.485 257 A N 3.399 126.266 122.820 0.078 0.000 2.466 257 A HA 0.479 4.799 4.320 -0.000 0.000 0.238 257 A C 0.648 178.315 177.584 0.139 0.000 1.074 257 A CA 0.544 52.654 52.037 0.121 0.000 0.774 257 A CB 0.187 19.239 19.000 0.086 0.000 1.015 257 A HN 1.439 nan 8.150 nan 0.000 0.498 258 S N -0.544 115.273 115.700 0.195 0.000 2.578 258 S HA 0.392 4.862 4.470 -0.000 0.000 0.283 258 S C 0.418 175.030 174.600 0.019 0.000 1.195 258 S CA -0.047 58.206 58.200 0.088 0.000 1.050 258 S CB 0.781 63.954 63.200 -0.045 0.000 1.012 258 S HN 0.751 nan 8.310 nan 0.000 0.511 259 D N 3.455 123.846 120.400 -0.016 0.000 2.368 259 D HA 0.126 4.766 4.640 -0.000 0.000 0.218 259 D C 0.300 176.566 176.300 -0.057 0.000 1.112 259 D CA -0.135 53.850 54.000 -0.024 0.000 0.834 259 D CB -0.338 40.454 40.800 -0.013 0.000 0.953 259 D HN 0.393 nan 8.370 nan 0.000 0.505 260 L N 1.451 122.613 121.223 -0.102 0.000 2.439 260 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 260 L C 1.338 178.140 176.870 -0.112 0.000 1.179 260 L CA -0.377 54.384 54.840 -0.131 0.000 0.828 260 L CB 0.896 42.833 42.059 -0.203 0.000 1.106 260 L HN 0.068 nan 8.230 nan 0.000 0.467 261 T N -0.794 113.702 114.554 -0.097 0.000 2.726 261 T HA 0.265 4.615 4.350 -0.000 0.000 0.294 261 T C 1.227 175.875 174.700 -0.086 0.000 1.013 261 T CA -0.118 61.941 62.100 -0.068 0.000 0.996 261 T CB 1.221 70.058 68.868 -0.051 0.000 1.016 261 T HN 0.651 nan 8.240 nan 0.000 0.529 262 A N 1.236 124.037 122.820 -0.031 0.000 1.883 262 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 262 A C 2.687 180.207 177.584 -0.107 0.000 1.186 262 A CA 2.499 54.533 52.037 -0.005 0.000 0.624 262 A CB -1.640 17.419 19.000 0.099 0.000 0.822 262 A HN 1.174 nan 8.150 nan 0.000 0.444 263 S N -0.031 115.560 115.700 -0.182 0.000 2.368 263 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 263 S C 1.706 176.051 174.600 -0.425 0.000 1.030 263 S CA 1.459 59.333 58.200 -0.543 0.000 0.999 263 S CB -0.555 62.419 63.200 -0.376 0.000 0.844 263 S HN 0.680 nan 8.310 nan 0.000 0.459 264 E N 1.333 121.378 120.200 -0.258 0.000 2.051 264 E HA -0.034 4.315 4.350 -0.000 0.000 0.192 264 E C 2.129 178.566 176.600 -0.271 0.000 0.991 264 E CA 1.273 57.531 56.400 -0.236 0.000 0.799 264 E CB -0.382 29.209 29.700 -0.182 0.000 0.748 264 E HN 0.461 nan 8.360 nan 0.000 0.449 265 L N 0.714 121.784 121.223 -0.256 0.000 2.046 265 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 265 L C 2.494 179.253 176.870 -0.185 0.000 1.077 265 L CA 0.956 55.632 54.840 -0.273 0.000 0.747 265 L CB -0.256 41.694 42.059 -0.182 0.000 0.896 265 L HN 0.105 nan 8.230 nan 0.000 0.432 266 S N -0.478 115.135 115.700 -0.146 0.000 2.368 266 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 266 S C 1.914 176.448 174.600 -0.111 0.000 1.030 266 S CA 1.389 59.547 58.200 -0.070 0.000 0.999 266 S CB -0.171 62.922 63.200 -0.179 0.000 0.844 266 S HN 0.322 nan 8.310 nan 0.000 0.459 267 K N 1.728 121.985 120.400 -0.239 0.000 2.026 267 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 267 K C 2.236 178.752 176.600 -0.139 0.000 1.048 267 K CA 1.470 57.647 56.287 -0.183 0.000 0.929 267 K CB -0.189 32.184 32.500 -0.211 0.000 0.713 267 K HN 0.231 nan 8.250 nan 0.000 0.439 268 K N -0.151 120.102 120.400 -0.247 0.000 2.044 268 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 268 K C 1.643 178.143 176.600 -0.167 0.000 1.049 268 K CA 1.885 57.982 56.287 -0.317 0.000 0.927 268 K CB -0.264 31.872 32.500 -0.607 0.000 0.713 268 K HN 0.209 nan 8.250 nan 0.000 0.443 269 Y N 0.887 121.251 120.300 0.107 0.000 2.632 269 Y HA -0.063 4.487 4.550 -0.000 0.000 0.301 269 Y C 2.205 178.161 175.900 0.094 0.000 1.172 269 Y CA 1.213 59.400 58.100 0.145 0.000 1.328 269 Y CB -0.568 37.932 38.460 0.067 0.000 1.016 269 Y HN 0.308 nan 8.280 nan 0.000 0.529 270 T N -4.292 110.385 114.554 0.205 0.000 3.100 270 T HA -0.034 4.316 4.350 -0.000 0.000 0.253 270 T C 0.694 175.619 174.700 0.375 0.000 1.118 270 T CA -0.115 62.086 62.100 0.168 0.000 1.058 270 T CB -1.101 67.772 68.868 0.009 0.000 0.953 270 T HN 0.377 nan 8.240 nan 0.000 0.515 271 F N 0.963 120.962 119.950 0.083 0.000 3.039 271 F HA -0.136 4.391 4.527 -0.000 0.000 0.287 271 F C -1.379 174.465 175.800 0.072 0.000 0.956 271 F CA -0.378 57.645 58.000 0.038 0.000 0.971 271 F CB -1.218 37.783 39.000 0.002 0.000 0.943 271 F HN 0.284 nan 8.300 nan 0.000 0.766 272 P HA -0.163 nan 4.420 nan 0.000 0.218 272 P C 1.149 178.508 177.300 0.099 0.000 1.149 272 P CA 1.623 64.816 63.100 0.156 0.000 0.817 272 P CB 0.230 31.958 31.700 0.047 0.000 0.785 273 E N 0.192 120.375 120.200 -0.028 0.000 2.106 273 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 273 E C 2.187 178.676 176.600 -0.185 0.000 0.984 273 E CA 1.043 57.383 56.400 -0.100 0.000 0.806 273 E CB -0.567 29.043 29.700 -0.149 0.000 0.750 273 E HN 0.413 nan 8.360 nan 0.000 0.458 274 E N -0.473 119.551 120.200 -0.294 0.000 2.038 274 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 274 E C 1.583 177.677 176.600 -0.844 0.000 1.000 274 E CA 1.172 57.179 56.400 -0.655 0.000 0.803 274 E CB -0.160 29.111 29.700 -0.715 0.000 0.750 274 E HN 0.337 nan 8.360 nan 0.000 0.448 275 Y N 0.422 120.517 120.300 -0.341 0.000 2.224 275 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 275 Y C 2.579 178.537 175.900 0.096 0.000 1.146 275 Y CA 1.482 59.600 58.100 0.031 0.000 1.182 275 Y CB -0.370 38.296 38.460 0.344 0.000 0.983 275 Y HN 0.149 nan 8.280 nan 0.000 0.524 276 Q N 0.170 120.071 119.800 0.168 0.000 2.061 276 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 276 Q C 2.450 178.455 176.000 0.008 0.000 0.984 276 Q CA 1.888 57.735 55.803 0.074 0.000 0.846 276 Q CB -0.648 28.109 28.738 0.033 0.000 0.902 276 Q HN 0.439 nan 8.270 nan 0.000 0.421 277 A N -0.859 121.908 122.820 -0.088 0.000 1.972 277 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 277 A C 1.692 179.279 177.584 0.005 0.000 1.169 277 A CA 1.443 53.419 52.037 -0.101 0.000 0.635 277 A CB -0.952 17.936 19.000 -0.188 0.000 0.810 277 A HN 0.545 nan 8.150 nan 0.000 0.446 278 W N -0.549 120.754 121.300 0.006 0.000 2.409 278 W HA 0.094 4.754 4.660 -0.000 0.000 0.299 278 W C 2.781 179.334 176.519 0.057 0.000 1.203 278 W CA 0.539 57.917 57.345 0.055 0.000 1.298 278 W CB -1.195 28.407 29.460 0.235 0.000 1.127 278 W HN 0.422 nan 8.180 nan 0.000 0.528 279 A N 0.655 123.654 122.820 0.298 0.000 1.972 279 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 279 A C 2.143 179.747 177.584 0.034 0.000 1.169 279 A CA 1.500 53.625 52.037 0.147 0.000 0.635 279 A CB -0.620 18.413 19.000 0.055 0.000 0.810 279 A HN 0.257 nan 8.150 nan 0.000 0.446 280 R N -0.935 119.560 120.500 -0.008 0.000 2.093 280 R HA -0.072 4.268 4.340 -0.000 0.000 0.224 280 R C 1.662 177.904 176.300 -0.096 0.000 1.101 280 R CA 1.230 57.294 56.100 -0.060 0.000 0.979 280 R CB -0.324 29.937 30.300 -0.064 0.000 0.877 280 R HN 0.484 nan 8.270 nan 0.000 0.441 281 D N -0.289 119.997 120.400 -0.189 0.000 2.183 281 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 281 D C 0.824 176.915 176.300 -0.349 0.000 0.969 281 D CA 1.183 54.944 54.000 -0.398 0.000 0.842 281 D CB 0.256 40.608 40.800 -0.746 0.000 0.957 281 D HN 0.192 nan 8.370 nan 0.000 0.484 282 Y N -1.449 118.926 120.300 0.124 0.000 2.453 282 Y HA 0.407 4.957 4.550 -0.000 0.000 0.247 282 Y C 1.412 177.437 175.900 0.208 0.000 1.124 282 Y CA -0.038 58.144 58.100 0.138 0.000 1.243 282 Y CB 0.391 38.910 38.460 0.099 0.000 1.213 282 Y HN -0.111 nan 8.280 nan 0.000 0.523 283 M N -0.198 119.539 119.600 0.229 0.000 2.504 283 M HA 0.233 4.712 4.480 -0.000 0.000 0.370 283 M C -0.808 175.275 176.300 -0.361 0.000 1.110 283 M CA 0.423 55.791 55.300 0.113 0.000 0.938 283 M CB 1.091 33.748 32.600 0.095 0.000 1.460 283 M HN -0.020 nan 8.290 nan 0.000 0.535 284 E N 0.363 120.409 120.200 -0.257 0.000 2.293 284 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 284 E C -0.628 175.864 176.600 -0.180 0.000 0.879 284 E CA -0.670 55.514 56.400 -0.360 0.000 0.756 284 E CB 3.339 32.925 29.700 -0.189 0.000 1.208 284 E HN -0.087 nan 8.360 nan 0.000 0.428 285 V N 0.000 119.815 119.914 -0.165 0.000 2.409 285 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 285 V CA 0.000 62.335 62.300 0.058 0.000 1.235 285 V CB 0.000 31.887 31.823 0.106 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556