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 1xg5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARPGMERWRD RLALVTGASG GIGAAVARAL VQQGLKVVGC ARTVGNIEEL DATA SEQUENCE AAECKSAGYP GTLIPYRCDL SNEEDILSMF SAIRSQHSGV DICINNAGLA DATA SEQUENCE RPDTLLSGST SGWKDMFNVN VLALSICTRE AYQSMKERNV DDGHIININS DATA SEQUENCE MSGHRVLPLS VTHFYSATKY AVTALTEGLR QELREAQTHI RATCISPGVV DATA SEQUENCE ETQFAFKLHD KDPEKAAATY EXXXCLKPED VAEAVIYVLS TPAHIQIGDI DATA SEQUENCE QMRPTGS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.019 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 R N 0.744 121.256 120.500 0.021 0.000 2.640 3 R HA 0.247 4.586 4.340 -0.001 0.000 0.270 3 R C -2.565 173.760 176.300 0.042 0.000 1.024 3 R CA -1.065 55.053 56.100 0.030 0.000 1.085 3 R CB -0.480 29.840 30.300 0.034 0.000 0.963 3 R HN 0.396 nan 8.270 nan 0.000 0.426 4 P HA -0.057 nan 4.420 nan 0.000 0.262 4 P C 0.779 178.111 177.300 0.052 0.000 1.182 4 P CA 1.166 64.289 63.100 0.039 0.000 0.761 4 P CB 0.424 32.147 31.700 0.037 0.000 0.795 5 G N 2.867 111.694 108.800 0.045 0.000 2.234 5 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.235 5 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.235 5 G C 0.835 175.800 174.900 0.109 0.000 0.997 5 G CA -0.004 45.129 45.100 0.056 0.000 0.623 5 G HN 0.423 nan 8.290 nan 0.000 0.514 6 M N 0.420 120.095 119.600 0.124 0.000 2.502 6 M HA 0.245 4.725 4.480 -0.001 0.000 0.243 6 M C 1.960 178.351 176.300 0.152 0.000 1.130 6 M CA 0.997 56.427 55.300 0.217 0.000 1.055 6 M CB -0.309 32.380 32.600 0.148 0.000 1.457 6 M HN 0.361 nan 8.290 nan 0.000 0.488 7 E N 1.147 121.381 120.200 0.056 0.000 2.118 7 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 7 E C 1.863 178.448 176.600 -0.025 0.000 0.992 7 E CA 1.299 57.711 56.400 0.020 0.000 0.804 7 E CB -0.453 29.244 29.700 -0.005 0.000 0.741 7 E HN 0.556 nan 8.360 nan 0.000 0.458 8 R N -0.256 120.163 120.500 -0.135 0.000 2.285 8 R HA -0.074 4.266 4.340 -0.001 0.000 0.213 8 R C 0.983 177.073 176.300 -0.350 0.000 1.068 8 R CA 1.029 56.951 56.100 -0.297 0.000 1.004 8 R CB -0.419 29.607 30.300 -0.457 0.000 0.873 8 R HN 0.275 nan 8.270 nan 0.000 0.467 9 W N 1.428 122.729 121.300 0.002 0.000 3.278 9 W HA 0.285 4.944 4.660 -0.001 0.000 0.308 9 W C 0.511 177.030 176.519 0.000 0.000 1.253 9 W CA -1.017 56.329 57.345 0.002 0.000 1.759 9 W CB 0.423 29.880 29.460 -0.005 0.000 1.093 9 W HN -0.076 nan 8.180 nan 0.000 0.648 10 R N 2.259 122.859 120.500 0.167 0.000 2.494 10 R HA -0.132 4.208 4.340 -0.001 0.000 0.291 10 R C 0.306 176.666 176.300 0.101 0.000 0.953 10 R CA 1.167 57.332 56.100 0.110 0.000 1.098 10 R CB -0.048 30.289 30.300 0.061 0.000 0.911 10 R HN 0.135 nan 8.270 nan 0.000 0.407 11 D N 1.243 121.698 120.400 0.092 0.000 3.046 11 D HA -0.199 4.441 4.640 -0.001 0.000 0.210 11 D C -0.531 175.825 176.300 0.093 0.000 1.124 11 D CA 1.310 55.357 54.000 0.078 0.000 0.986 11 D CB -0.388 40.450 40.800 0.062 0.000 1.118 11 D HN 0.637 nan 8.370 nan 0.000 0.416 12 R N -0.018 120.564 120.500 0.137 0.000 2.528 12 R HA 0.593 4.933 4.340 -0.001 0.000 0.271 12 R C 0.429 176.794 176.300 0.108 0.000 1.056 12 R CA -0.666 55.530 56.100 0.161 0.000 1.117 12 R CB 1.198 31.677 30.300 0.298 0.000 1.085 12 R HN 0.078 nan 8.270 nan 0.000 0.530 13 L N 1.301 122.572 121.223 0.080 0.000 2.282 13 L HA 0.508 4.848 4.340 -0.001 0.000 0.288 13 L C -0.876 175.982 176.870 -0.020 0.000 1.033 13 L CA -0.212 54.636 54.840 0.013 0.000 0.807 13 L CB 1.285 43.345 42.059 0.002 0.000 1.209 13 L HN 0.734 nan 8.230 nan 0.000 0.423 14 A N 5.294 128.072 122.820 -0.069 0.000 2.318 14 A HA 0.596 4.915 4.320 -0.001 0.000 0.324 14 A C -1.168 176.348 177.584 -0.113 0.000 1.170 14 A CA -0.606 51.369 52.037 -0.103 0.000 0.810 14 A CB 1.322 20.234 19.000 -0.146 0.000 1.198 14 A HN 0.652 nan 8.150 nan 0.000 0.484 15 L N 3.529 124.685 121.223 -0.111 0.000 2.276 15 L HA 0.621 4.960 4.340 -0.001 0.000 0.286 15 L C -0.804 176.009 176.870 -0.095 0.000 1.061 15 L CA 0.103 54.860 54.840 -0.138 0.000 0.807 15 L CB 1.347 43.299 42.059 -0.179 0.000 1.177 15 L HN 0.368 nan 8.230 nan 0.000 0.429 16 V N 4.368 124.231 119.914 -0.086 0.000 2.376 16 V HA 0.408 4.527 4.120 -0.001 0.000 0.287 16 V C 0.270 176.343 176.094 -0.035 0.000 1.015 16 V CA -0.400 61.867 62.300 -0.055 0.000 0.834 16 V CB 1.416 33.209 31.823 -0.051 0.000 1.001 16 V HN 0.916 nan 8.190 nan 0.000 0.428 17 T N 0.869 115.414 114.554 -0.015 0.000 2.904 17 T HA 0.547 4.897 4.350 -0.001 0.000 0.290 17 T C 0.951 175.665 174.700 0.022 0.000 1.018 17 T CA 0.335 62.439 62.100 0.006 0.000 1.075 17 T CB 1.398 70.280 68.868 0.024 0.000 0.986 17 T HN 1.920 nan 8.240 nan 0.000 0.523 18 G N 0.934 109.754 108.800 0.034 0.000 2.333 18 G HA2 0.029 3.989 3.960 -0.001 0.000 0.296 18 G HA3 0.029 3.989 3.960 -0.001 0.000 0.296 18 G C 0.602 175.523 174.900 0.035 0.000 1.059 18 G CA -0.060 45.066 45.100 0.044 0.000 1.050 18 G HN 1.538 nan 8.290 nan 0.000 0.508 19 A N -0.149 122.685 122.820 0.025 0.000 2.275 19 A HA 0.539 4.859 4.320 -0.001 0.000 0.212 19 A C 2.222 179.818 177.584 0.020 0.000 1.201 19 A CA 1.445 53.492 52.037 0.017 0.000 0.843 19 A CB -0.120 18.884 19.000 0.006 0.000 0.873 19 A HN 1.659 nan 8.150 nan 0.000 0.492 20 S N -1.480 114.235 115.700 0.025 0.000 2.562 20 S HA 0.455 4.925 4.470 -0.001 0.000 0.221 20 S C 0.887 175.501 174.600 0.022 0.000 0.975 20 S CA 0.457 58.670 58.200 0.021 0.000 0.918 20 S CB 0.012 63.225 63.200 0.021 0.000 0.772 20 S HN 1.083 nan 8.310 nan 0.000 0.531 21 G N -1.393 107.424 108.800 0.030 0.000 2.488 21 G HA2 0.576 4.536 3.960 -0.001 0.000 0.301 21 G HA3 0.576 4.536 3.960 -0.001 0.000 0.301 21 G C 0.125 175.048 174.900 0.040 0.000 1.339 21 G CA -0.020 45.099 45.100 0.031 0.000 0.803 21 G HN 1.122 nan 8.290 nan 0.000 0.482 22 G N -0.738 108.085 108.800 0.039 0.000 2.566 22 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.280 22 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.280 22 G C 1.295 176.213 174.900 0.029 0.000 1.225 22 G CA 0.716 45.843 45.100 0.046 0.000 0.966 22 G HN 1.286 nan 8.290 nan 0.000 0.560 23 I N 1.646 122.237 120.570 0.035 0.000 2.226 23 I HA -0.074 4.096 4.170 -0.001 0.000 0.245 23 I C 3.125 179.249 176.117 0.012 0.000 1.100 23 I CA 1.995 63.305 61.300 0.017 0.000 1.374 23 I CB -0.747 37.264 38.000 0.018 0.000 1.057 23 I HN 0.685 nan 8.210 nan 0.000 0.413 24 G N 0.499 109.314 108.800 0.024 0.000 2.476 24 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 24 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 24 G C 1.847 176.751 174.900 0.006 0.000 1.164 24 G CA 0.936 46.045 45.100 0.015 0.000 0.768 24 G HN 0.506 nan 8.290 nan 0.000 0.560 25 A N 1.122 123.950 122.820 0.013 0.000 1.902 25 A HA 0.251 4.570 4.320 -0.001 0.000 0.217 25 A C 2.838 180.427 177.584 0.007 0.000 1.181 25 A CA 2.379 54.423 52.037 0.012 0.000 0.623 25 A CB -0.832 18.177 19.000 0.016 0.000 0.818 25 A HN 0.849 nan 8.150 nan 0.000 0.443 26 A N -0.629 122.192 122.820 0.002 0.000 1.902 26 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 26 A C 2.236 179.809 177.584 -0.019 0.000 1.181 26 A CA 1.773 53.808 52.037 -0.005 0.000 0.623 26 A CB -0.908 18.087 19.000 -0.008 0.000 0.818 26 A HN 0.384 nan 8.150 nan 0.000 0.443 27 V N -0.100 119.799 119.914 -0.025 0.000 2.295 27 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 27 V C 3.072 179.136 176.094 -0.050 0.000 1.049 27 V CA 1.920 64.193 62.300 -0.045 0.000 1.024 27 V CB -1.313 30.481 31.823 -0.049 0.000 0.648 27 V HN 0.620 nan 8.190 nan 0.000 0.447 28 A N 0.109 122.910 122.820 -0.033 0.000 1.865 28 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 28 A C 2.428 180.002 177.584 -0.016 0.000 1.191 28 A CA 2.337 54.358 52.037 -0.028 0.000 0.623 28 A CB -0.651 18.342 19.000 -0.012 0.000 0.826 28 A HN 0.482 nan 8.150 nan 0.000 0.444 29 R N -0.474 120.028 120.500 0.003 0.000 2.081 29 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 29 R C 2.300 178.565 176.300 -0.059 0.000 1.131 29 R CA 1.506 57.623 56.100 0.029 0.000 0.960 29 R CB -0.422 29.916 30.300 0.062 0.000 0.856 29 R HN 0.455 nan 8.270 nan 0.000 0.436 30 A N 0.962 123.738 122.820 -0.073 0.000 1.933 30 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 30 A C 2.187 179.695 177.584 -0.126 0.000 1.175 30 A CA 1.121 53.090 52.037 -0.113 0.000 0.628 30 A CB -0.430 18.521 19.000 -0.083 0.000 0.814 30 A HN 0.345 nan 8.150 nan 0.000 0.444 31 L N -0.668 120.494 121.223 -0.101 0.000 2.156 31 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 31 L C 2.425 179.248 176.870 -0.079 0.000 1.095 31 L CA 0.691 55.471 54.840 -0.100 0.000 0.770 31 L CB -0.408 41.586 42.059 -0.108 0.000 0.914 31 L HN 0.232 nan 8.230 nan 0.000 0.439 32 V N -0.537 119.339 119.914 -0.063 0.000 2.427 32 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 32 V C 2.387 178.421 176.094 -0.100 0.000 1.051 32 V CA 1.486 63.776 62.300 -0.017 0.000 1.048 32 V CB -0.466 31.404 31.823 0.078 0.000 0.666 32 V HN 0.471 nan 8.190 nan 0.000 0.456 33 Q N -0.512 119.094 119.800 -0.323 0.000 2.181 33 Q HA -0.210 4.130 4.340 -0.001 0.000 0.205 33 Q C 2.016 177.873 176.000 -0.238 0.000 0.980 33 Q CA 1.235 56.704 55.803 -0.557 0.000 0.862 33 Q CB -0.098 28.253 28.738 -0.645 0.000 0.905 33 Q HN 0.549 nan 8.270 nan 0.000 0.429 34 Q N -1.190 118.526 119.800 -0.140 0.000 2.365 34 Q HA 0.102 4.442 4.340 -0.001 0.000 0.203 34 Q C 0.763 176.760 176.000 -0.005 0.000 0.929 34 Q CA 0.763 56.531 55.803 -0.058 0.000 0.948 34 Q CB 1.138 29.851 28.738 -0.041 0.000 1.043 34 Q HN 0.539 nan 8.270 nan 0.000 0.505 35 G N 0.491 109.288 108.800 -0.004 0.000 2.141 35 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.231 35 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.231 35 G C -0.151 174.778 174.900 0.048 0.000 0.984 35 G CA -0.131 44.989 45.100 0.033 0.000 0.660 35 G HN 0.246 nan 8.290 nan 0.000 0.525 36 L N 0.476 121.718 121.223 0.032 0.000 2.439 36 L HA 0.521 4.861 4.340 -0.001 0.000 0.261 36 L C 0.949 177.830 176.870 0.019 0.000 1.153 36 L CA -0.179 54.680 54.840 0.033 0.000 0.808 36 L CB 0.707 42.762 42.059 -0.007 0.000 1.126 36 L HN 0.094 nan 8.230 nan 0.000 0.460 37 K N 1.246 121.657 120.400 0.018 0.000 2.258 37 K HA 0.512 4.831 4.320 -0.001 0.000 0.284 37 K C -1.218 175.355 176.600 -0.046 0.000 1.051 37 K CA -0.478 55.805 56.287 -0.007 0.000 0.923 37 K CB 1.264 33.764 32.500 -0.001 0.000 1.046 37 K HN 0.222 nan 8.250 nan 0.000 0.474 38 V N 3.669 123.547 119.914 -0.061 0.000 2.444 38 V HA 0.173 4.292 4.120 -0.001 0.000 0.294 38 V C -0.326 175.703 176.094 -0.109 0.000 1.022 38 V CA -1.034 61.218 62.300 -0.080 0.000 0.850 38 V CB 1.828 33.618 31.823 -0.055 0.000 0.992 38 V HN 0.461 nan 8.190 nan 0.000 0.426 39 V N 4.264 124.089 119.914 -0.149 0.000 2.385 39 V HA 0.586 4.705 4.120 -0.001 0.000 0.269 39 V C 0.886 176.920 176.094 -0.101 0.000 1.043 39 V CA -0.070 62.135 62.300 -0.157 0.000 0.906 39 V CB 1.298 32.969 31.823 -0.254 0.000 0.995 39 V HN 0.959 nan 8.190 nan 0.000 0.467 40 G N 3.948 112.721 108.800 -0.045 0.000 2.370 40 G HA2 0.547 4.506 3.960 -0.001 0.000 0.317 40 G HA3 0.547 4.506 3.960 -0.001 0.000 0.317 40 G C -0.305 174.607 174.900 0.019 0.000 1.162 40 G CA -0.378 44.710 45.100 -0.020 0.000 0.922 40 G HN 1.017 nan 8.290 nan 0.000 0.454 41 C N 1.617 120.928 119.300 0.017 0.000 2.614 41 C HA 1.035 5.494 4.460 -0.001 0.000 0.320 41 C C 0.305 175.327 174.990 0.054 0.000 1.200 41 C CA -0.147 58.910 59.018 0.066 0.000 1.700 41 C CB 0.952 28.730 27.740 0.064 0.000 2.275 41 C HN 1.556 nan 8.230 nan 0.000 0.492 42 A N 2.635 125.495 122.820 0.067 0.000 2.483 42 A HA 0.680 4.999 4.320 -0.001 0.000 0.294 42 A C 0.330 177.943 177.584 0.048 0.000 1.077 42 A CA -0.736 51.332 52.037 0.051 0.000 0.633 42 A CB 0.346 19.369 19.000 0.038 0.000 1.318 42 A HN 0.838 nan 8.150 nan 0.000 0.455 43 R N -0.441 120.081 120.500 0.037 0.000 2.093 43 R HA 0.051 4.391 4.340 -0.001 0.000 0.224 43 R C -0.004 176.303 176.300 0.012 0.000 1.101 43 R CA 1.615 57.731 56.100 0.026 0.000 0.979 43 R CB -0.141 30.174 30.300 0.024 0.000 0.877 43 R HN 0.626 nan 8.270 nan 0.000 0.441 44 T N 1.134 115.695 114.554 0.013 0.000 3.579 44 T HA 0.080 4.430 4.350 -0.001 0.000 0.328 44 T C 0.985 175.686 174.700 0.002 0.000 1.481 44 T CA -0.103 61.999 62.100 0.004 0.000 1.144 44 T CB 1.106 69.978 68.868 0.006 0.000 1.205 44 T HN -0.057 nan 8.240 nan 0.000 0.812 45 V N 2.732 122.642 119.914 -0.007 0.000 2.759 45 V HA -0.019 4.101 4.120 -0.001 0.000 0.256 45 V C 2.270 178.357 176.094 -0.013 0.000 1.080 45 V CA 2.296 64.589 62.300 -0.012 0.000 1.101 45 V CB -0.700 31.101 31.823 -0.037 0.000 0.698 45 V HN 0.838 nan 8.190 nan 0.000 0.477 46 G N 0.071 108.863 108.800 -0.014 0.000 2.422 46 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 46 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 46 G C 1.345 176.239 174.900 -0.009 0.000 1.146 46 G CA 0.948 46.040 45.100 -0.013 0.000 0.769 46 G HN 0.580 nan 8.290 nan 0.000 0.547 47 N N 0.770 119.467 118.700 -0.005 0.000 2.120 47 N HA -0.050 4.690 4.740 -0.001 0.000 0.188 47 N C 2.162 177.672 175.510 0.001 0.000 1.024 47 N CA 0.845 53.894 53.050 -0.002 0.000 0.852 47 N CB -0.281 38.207 38.487 0.001 0.000 1.003 47 N HN 0.388 nan 8.380 nan 0.000 0.424 48 I N 1.032 121.604 120.570 0.003 0.000 2.353 48 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 48 I C 1.773 177.892 176.117 0.003 0.000 1.119 48 I CA 0.969 62.273 61.300 0.006 0.000 1.417 48 I CB -0.303 37.704 38.000 0.010 0.000 1.078 48 I HN 0.156 nan 8.210 nan 0.000 0.421 49 E N 1.127 121.326 120.200 -0.003 0.000 2.110 49 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 49 E C 2.386 178.982 176.600 -0.007 0.000 0.988 49 E CA 1.574 57.971 56.400 -0.006 0.000 0.804 49 E CB -0.198 29.495 29.700 -0.012 0.000 0.745 49 E HN 0.648 nan 8.360 nan 0.000 0.458 50 E N 1.366 121.562 120.200 -0.007 0.000 2.072 50 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 50 E C 1.905 178.501 176.600 -0.007 0.000 0.985 50 E CA 1.166 57.561 56.400 -0.009 0.000 0.801 50 E CB -0.850 28.845 29.700 -0.009 0.000 0.750 50 E HN 0.146 nan 8.360 nan 0.000 0.452 51 L N 0.625 121.848 121.223 0.001 0.000 2.079 51 L HA 0.062 4.401 4.340 -0.001 0.000 0.210 51 L C 2.746 179.622 176.870 0.010 0.000 1.081 51 L CA 2.315 57.161 54.840 0.011 0.000 0.752 51 L CB -0.790 41.281 42.059 0.020 0.000 0.896 51 L HN 0.342 nan 8.230 nan 0.000 0.433 52 A N -0.469 122.355 122.820 0.006 0.000 1.908 52 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 52 A C 2.455 180.029 177.584 -0.018 0.000 1.181 52 A CA 1.891 53.929 52.037 0.003 0.000 0.627 52 A CB -1.151 17.852 19.000 0.005 0.000 0.818 52 A HN 0.586 nan 8.150 nan 0.000 0.445 53 A N -0.390 122.416 122.820 -0.024 0.000 1.930 53 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 53 A C 1.921 179.466 177.584 -0.065 0.000 1.175 53 A CA 1.557 53.572 52.037 -0.037 0.000 0.627 53 A CB -0.431 18.551 19.000 -0.029 0.000 0.815 53 A HN 0.646 nan 8.150 nan 0.000 0.443 54 E N -0.851 119.311 120.200 -0.064 0.000 2.047 54 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 54 E C 2.079 178.557 176.600 -0.203 0.000 0.987 54 E CA 1.193 57.533 56.400 -0.099 0.000 0.799 54 E CB -0.350 29.316 29.700 -0.056 0.000 0.752 54 E HN 0.642 nan 8.360 nan 0.000 0.449 55 C N 1.188 120.395 119.300 -0.155 0.000 2.413 55 C HA -0.147 4.312 4.460 -0.001 0.000 0.276 55 C C 2.636 177.421 174.990 -0.342 0.000 1.236 55 C CA 0.903 59.773 59.018 -0.247 0.000 1.735 55 C CB -0.606 27.191 27.740 0.095 0.000 2.031 55 C HN 0.404 nan 8.230 nan 0.000 0.474 56 K N 0.523 120.830 120.400 -0.155 0.000 2.057 56 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 56 K C 2.163 178.677 176.600 -0.144 0.000 1.050 56 K CA 1.573 57.794 56.287 -0.110 0.000 0.935 56 K CB -0.218 32.251 32.500 -0.052 0.000 0.715 56 K HN 0.344 nan 8.250 nan 0.000 0.439 57 S N 0.353 115.959 115.700 -0.156 0.000 2.382 57 S HA -0.111 4.359 4.470 -0.001 0.000 0.228 57 S C 1.761 176.256 174.600 -0.176 0.000 1.027 57 S CA 1.197 59.316 58.200 -0.135 0.000 0.991 57 S CB -0.145 62.988 63.200 -0.112 0.000 0.823 57 S HN 0.519 nan 8.310 nan 0.000 0.469 58 A N 0.255 122.882 122.820 -0.322 0.000 2.235 58 A HA 0.438 4.757 4.320 -0.001 0.000 0.208 58 A C 1.550 178.969 177.584 -0.275 0.000 1.172 58 A CA 0.806 52.616 52.037 -0.379 0.000 0.786 58 A CB -0.874 17.661 19.000 -0.775 0.000 0.804 58 A HN 0.899 nan 8.150 nan 0.000 0.479 59 G N -1.406 107.267 108.800 -0.212 0.000 2.246 59 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.273 59 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.273 59 G C -0.106 174.834 174.900 0.066 0.000 1.055 59 G CA 0.239 45.305 45.100 -0.057 0.000 0.851 59 G HN 0.348 nan 8.290 nan 0.000 0.500 60 Y N -0.364 119.939 120.300 0.005 0.000 2.426 60 Y HA 0.279 4.829 4.550 -0.001 0.000 0.344 60 Y C 0.054 175.960 175.900 0.009 0.000 1.256 60 Y CA -1.458 56.646 58.100 0.006 0.000 1.451 60 Y CB 0.116 38.578 38.460 0.004 0.000 1.342 60 Y HN 0.115 nan 8.280 nan 0.000 0.600 61 P HA 0.055 nan 4.420 nan 0.000 0.224 61 P C 0.636 177.988 177.300 0.086 0.000 1.157 61 P CA 0.761 63.921 63.100 0.100 0.000 0.799 61 P CB 0.377 32.116 31.700 0.066 0.000 0.809 62 G N -0.363 108.492 108.800 0.092 0.000 2.563 62 G HA2 0.455 4.414 3.960 -0.001 0.000 0.283 62 G HA3 0.455 4.414 3.960 -0.001 0.000 0.283 62 G C -0.893 174.055 174.900 0.080 0.000 1.309 62 G CA -0.030 45.112 45.100 0.069 0.000 1.022 62 G HN 0.038 nan 8.290 nan 0.000 0.501 63 T N -0.114 114.473 114.554 0.054 0.000 2.916 63 T HA 0.405 4.755 4.350 -0.001 0.000 0.298 63 T C -1.151 173.564 174.700 0.025 0.000 1.031 63 T CA -0.340 61.787 62.100 0.046 0.000 0.993 63 T CB 1.811 70.702 68.868 0.039 0.000 1.045 63 T HN 0.397 nan 8.240 nan 0.000 0.454 64 L N 3.950 125.190 121.223 0.027 0.000 2.282 64 L HA 0.655 4.995 4.340 -0.001 0.000 0.288 64 L C -1.125 175.744 176.870 -0.001 0.000 1.033 64 L CA -0.489 54.356 54.840 0.008 0.000 0.807 64 L CB 0.452 42.525 42.059 0.023 0.000 1.209 64 L HN 0.633 nan 8.230 nan 0.000 0.423 65 I N 7.946 128.499 120.570 -0.027 0.000 2.330 65 I HA 0.359 4.529 4.170 -0.001 0.000 0.286 65 I C -2.054 174.066 176.117 0.005 0.000 1.025 65 I CA -1.729 59.558 61.300 -0.021 0.000 1.197 65 I CB 1.188 39.120 38.000 -0.112 0.000 1.358 65 I HN 0.532 nan 8.210 nan 0.000 0.467 66 P HA 0.132 nan 4.420 nan 0.000 0.275 66 P C -1.434 175.909 177.300 0.071 0.000 1.228 66 P CA -0.118 63.000 63.100 0.030 0.000 0.786 66 P CB 0.442 32.144 31.700 0.004 0.000 0.927 67 Y N 1.089 121.366 120.300 -0.038 0.000 2.396 67 Y HA 0.349 4.899 4.550 -0.001 0.000 0.332 67 Y C 0.078 175.963 175.900 -0.024 0.000 1.034 67 Y CA -1.088 56.992 58.100 -0.033 0.000 1.057 67 Y CB 1.828 40.253 38.460 -0.059 0.000 1.220 67 Y HN 0.186 nan 8.280 nan 0.000 0.440 68 R N 5.371 125.722 120.500 -0.248 0.000 2.248 68 R HA 0.493 4.832 4.340 -0.001 0.000 0.328 68 R C -1.651 174.714 176.300 0.108 0.000 1.067 68 R CA 0.186 56.241 56.100 -0.076 0.000 0.924 68 R CB 0.094 30.305 30.300 -0.149 0.000 1.013 68 R HN 0.741 nan 8.270 nan 0.000 0.454 69 C N 4.743 124.145 119.300 0.170 0.000 2.716 69 C HA 0.239 4.698 4.460 -0.001 0.000 0.366 69 C C -1.127 173.926 174.990 0.106 0.000 1.073 69 C CA -0.892 58.240 59.018 0.190 0.000 1.260 69 C CB 1.457 29.337 27.740 0.233 0.000 1.755 69 C HN 0.854 nan 8.230 nan 0.000 0.475 70 D N 4.194 124.647 120.400 0.088 0.000 2.380 70 D HA 0.243 4.883 4.640 -0.001 0.000 0.230 70 D C 0.786 177.126 176.300 0.067 0.000 1.154 70 D CA -0.230 53.809 54.000 0.065 0.000 0.859 70 D CB 1.077 41.908 40.800 0.052 0.000 1.045 70 D HN 0.553 nan 8.370 nan 0.000 0.495 71 L N 3.157 124.417 121.223 0.061 0.000 2.549 71 L HA -0.087 4.252 4.340 -0.001 0.000 0.229 71 L C 2.285 179.181 176.870 0.043 0.000 1.158 71 L CA 0.906 55.779 54.840 0.056 0.000 0.842 71 L CB -0.488 41.601 42.059 0.050 0.000 0.952 71 L HN 0.448 nan 8.230 nan 0.000 0.452 72 S N -2.141 113.585 115.700 0.044 0.000 2.603 72 S HA 0.009 4.479 4.470 -0.001 0.000 0.220 72 S C 0.926 175.554 174.600 0.046 0.000 0.967 72 S CA -0.192 58.033 58.200 0.041 0.000 0.920 72 S CB -0.398 62.829 63.200 0.045 0.000 0.773 72 S HN 0.435 nan 8.310 nan 0.000 0.529 73 N N 1.435 120.165 118.700 0.051 0.000 2.479 73 N HA 0.163 4.902 4.740 -0.001 0.000 0.261 73 N C 0.428 175.973 175.510 0.058 0.000 0.979 73 N CA -0.110 52.972 53.050 0.053 0.000 0.930 73 N CB 1.855 40.375 38.487 0.054 0.000 1.172 73 N HN 0.427 nan 8.380 nan 0.000 0.499 74 E N 2.719 122.950 120.200 0.052 0.000 2.077 74 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 74 E C 0.572 177.208 176.600 0.060 0.000 0.989 74 E CA 1.239 57.669 56.400 0.050 0.000 0.800 74 E CB 0.309 30.032 29.700 0.039 0.000 0.746 74 E HN 0.531 nan 8.360 nan 0.000 0.452 75 E N 0.903 121.137 120.200 0.057 0.000 2.118 75 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 75 E C 1.799 178.448 176.600 0.082 0.000 0.992 75 E CA 1.090 57.527 56.400 0.062 0.000 0.804 75 E CB -0.337 29.395 29.700 0.053 0.000 0.741 75 E HN 0.355 nan 8.360 nan 0.000 0.458 76 D N 0.480 120.932 120.400 0.087 0.000 2.097 76 D HA -0.102 4.538 4.640 -0.001 0.000 0.195 76 D C 2.071 178.449 176.300 0.130 0.000 0.989 76 D CA 0.680 54.748 54.000 0.113 0.000 0.827 76 D CB -0.158 40.704 40.800 0.104 0.000 0.966 76 D HN 0.170 nan 8.370 nan 0.000 0.456 77 I N 0.210 120.853 120.570 0.122 0.000 2.226 77 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 77 I C 2.450 178.703 176.117 0.226 0.000 1.100 77 I CA 0.554 61.953 61.300 0.165 0.000 1.374 77 I CB -0.186 37.912 38.000 0.164 0.000 1.057 77 I HN 0.042 nan 8.210 nan 0.000 0.413 78 L N -0.124 121.188 121.223 0.149 0.000 2.046 78 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 78 L C 2.697 179.654 176.870 0.143 0.000 1.077 78 L CA 1.145 56.065 54.840 0.134 0.000 0.747 78 L CB -0.619 41.481 42.059 0.068 0.000 0.896 78 L HN 0.182 nan 8.230 nan 0.000 0.432 79 S N -0.236 115.537 115.700 0.122 0.000 2.368 79 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 79 S C 1.926 176.581 174.600 0.091 0.000 1.030 79 S CA 1.665 59.937 58.200 0.121 0.000 0.999 79 S CB -0.247 63.041 63.200 0.147 0.000 0.844 79 S HN 0.373 nan 8.310 nan 0.000 0.459 80 M N 0.216 119.816 119.600 -0.001 0.000 2.086 80 M HA -0.120 4.360 4.480 -0.001 0.000 0.261 80 M C 1.584 177.666 176.300 -0.363 0.000 1.067 80 M CA 1.744 56.776 55.300 -0.448 0.000 1.116 80 M CB -0.271 31.955 32.600 -0.624 0.000 1.348 80 M HN 0.269 nan 8.290 nan 0.000 0.407 81 F N 0.231 120.085 119.950 -0.161 0.000 2.216 81 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 81 F C 2.565 178.335 175.800 -0.050 0.000 1.085 81 F CA 1.658 59.600 58.000 -0.096 0.000 1.326 81 F CB -0.535 38.430 39.000 -0.058 0.000 1.027 81 F HN 0.207 nan 8.300 nan 0.000 0.497 82 S N -0.131 115.658 115.700 0.148 0.000 2.368 82 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 82 S C 2.335 176.975 174.600 0.067 0.000 1.030 82 S CA 1.078 59.336 58.200 0.097 0.000 0.999 82 S CB -0.653 62.599 63.200 0.086 0.000 0.844 82 S HN 0.387 nan 8.310 nan 0.000 0.459 83 A N 1.277 124.127 122.820 0.050 0.000 1.929 83 A HA 0.051 4.370 4.320 -0.001 0.000 0.216 83 A C 2.043 179.681 177.584 0.090 0.000 1.176 83 A CA 0.894 52.981 52.037 0.084 0.000 0.628 83 A CB -0.633 18.485 19.000 0.197 0.000 0.816 83 A HN 0.474 nan 8.150 nan 0.000 0.444 84 I N -0.710 119.874 120.570 0.023 0.000 2.226 84 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 84 I C 2.713 178.897 176.117 0.111 0.000 1.100 84 I CA 1.819 63.174 61.300 0.092 0.000 1.374 84 I CB -0.316 37.604 38.000 -0.132 0.000 1.057 84 I HN 0.406 nan 8.210 nan 0.000 0.413 85 R N 1.122 121.669 120.500 0.077 0.000 2.075 85 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 85 R C 2.435 178.759 176.300 0.039 0.000 1.126 85 R CA 1.994 58.136 56.100 0.070 0.000 0.963 85 R CB -0.194 30.151 30.300 0.076 0.000 0.858 85 R HN 0.432 nan 8.270 nan 0.000 0.435 86 S N -0.823 114.894 115.700 0.027 0.000 2.496 86 S HA -0.028 4.442 4.470 -0.001 0.000 0.224 86 S C 1.597 176.168 174.600 -0.050 0.000 0.996 86 S CA 0.433 58.633 58.200 -0.000 0.000 0.927 86 S CB 0.285 63.490 63.200 0.010 0.000 0.774 86 S HN 0.478 nan 8.310 nan 0.000 0.524 87 Q N -0.641 119.095 119.800 -0.106 0.000 2.391 87 Q HA 0.237 4.576 4.340 -0.001 0.000 0.243 87 Q C 0.476 176.167 176.000 -0.515 0.000 0.874 87 Q CA 0.522 56.128 55.803 -0.328 0.000 0.950 87 Q CB 0.371 28.825 28.738 -0.474 0.000 1.103 87 Q HN 0.784 nan 8.270 nan 0.000 0.544 88 H N -1.763 117.314 119.070 0.010 0.000 3.052 88 H HA 0.319 4.874 4.556 -0.001 0.000 0.257 88 H C 0.349 175.684 175.328 0.011 0.000 1.193 88 H CA 0.418 56.471 56.048 0.008 0.000 1.072 88 H CB 1.153 30.913 29.762 -0.003 0.000 1.685 88 H HN 0.050 nan 8.280 nan 0.000 0.630 89 S N -1.140 114.606 115.700 0.076 0.000 1.539 89 S HA -0.178 4.291 4.470 -0.001 0.000 0.239 89 S C 1.080 175.719 174.600 0.067 0.000 0.755 89 S CA 1.400 59.634 58.200 0.058 0.000 1.322 89 S CB -1.226 62.006 63.200 0.053 0.000 1.628 89 S HN 0.935 nan 8.310 nan 0.000 0.515 90 G N -0.479 108.372 108.800 0.084 0.000 2.315 90 G HA2 0.456 4.416 3.960 -0.001 0.000 0.294 90 G HA3 0.456 4.416 3.960 -0.001 0.000 0.294 90 G C -1.945 172.998 174.900 0.071 0.000 1.300 90 G CA -0.069 45.079 45.100 0.079 0.000 0.843 90 G HN 0.945 nan 8.290 nan 0.000 0.527 91 V N 0.817 120.783 119.914 0.086 0.000 2.448 91 V HA 0.468 4.588 4.120 -0.001 0.000 0.295 91 V C -0.324 175.828 176.094 0.097 0.000 1.025 91 V CA -0.352 61.993 62.300 0.075 0.000 0.859 91 V CB 1.725 33.619 31.823 0.119 0.000 0.988 91 V HN 0.754 nan 8.190 nan 0.000 0.431 92 D N 3.171 123.629 120.400 0.096 0.000 2.388 92 D HA 0.334 4.973 4.640 -0.001 0.000 0.208 92 D C 0.160 176.532 176.300 0.120 0.000 1.035 92 D CA 0.859 54.951 54.000 0.152 0.000 0.875 92 D CB 0.827 41.773 40.800 0.244 0.000 0.984 92 D HN 0.423 nan 8.370 nan 0.000 0.508 93 I N 0.335 120.913 120.570 0.015 0.000 2.533 93 I HA 0.243 4.413 4.170 -0.001 0.000 0.290 93 I C -1.083 175.012 176.117 -0.036 0.000 1.056 93 I CA -0.759 60.495 61.300 -0.077 0.000 1.057 93 I CB 2.881 40.707 38.000 -0.289 0.000 1.240 93 I HN -0.133 nan 8.210 nan 0.000 0.423 94 C N 8.092 127.393 119.300 0.002 0.000 2.322 94 C HA 0.575 5.034 4.460 -0.001 0.000 0.324 94 C C -0.445 174.541 174.990 -0.007 0.000 1.249 94 C CA -0.497 58.536 59.018 0.025 0.000 1.453 94 C CB -0.108 27.695 27.740 0.106 0.000 2.145 94 C HN 0.522 nan 8.230 nan 0.000 0.466 95 I N 6.738 127.287 120.570 -0.035 0.000 2.307 95 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 95 I C 0.043 176.156 176.117 -0.007 0.000 1.054 95 I CA 0.071 61.346 61.300 -0.041 0.000 1.218 95 I CB 0.370 38.328 38.000 -0.071 0.000 1.398 95 I HN 0.620 nan 8.210 nan 0.000 0.475 96 N N 5.296 124.002 118.700 0.010 0.000 2.663 96 N HA 0.029 4.769 4.740 -0.001 0.000 0.250 96 N C 0.906 176.431 175.510 0.024 0.000 1.129 96 N CA 0.162 53.227 53.050 0.025 0.000 0.995 96 N CB 0.617 39.120 38.487 0.028 0.000 1.324 96 N HN 0.582 nan 8.380 nan 0.000 0.512 97 N N 1.346 120.062 118.700 0.028 0.000 2.482 97 N HA 0.039 4.779 4.740 -0.001 0.000 0.179 97 N C 0.259 175.813 175.510 0.073 0.000 1.039 97 N CA -0.122 52.953 53.050 0.041 0.000 0.884 97 N CB 0.234 38.736 38.487 0.026 0.000 1.113 97 N HN 0.350 nan 8.380 nan 0.000 0.440 98 A N -0.222 122.640 122.820 0.069 0.000 2.565 98 A HA 0.506 4.825 4.320 -0.001 0.000 0.237 98 A C 0.567 178.225 177.584 0.123 0.000 1.053 98 A CA 0.725 52.816 52.037 0.091 0.000 0.755 98 A CB -0.589 18.453 19.000 0.070 0.000 0.980 98 A HN 0.508 nan 8.150 nan 0.000 0.506 99 G N 0.323 109.230 108.800 0.178 0.000 2.547 99 G HA2 0.662 4.622 3.960 -0.001 0.000 0.291 99 G HA3 0.662 4.622 3.960 -0.001 0.000 0.291 99 G C -1.125 173.954 174.900 0.300 0.000 1.471 99 G CA -0.096 45.157 45.100 0.256 0.000 0.798 99 G HN 1.932 nan 8.290 nan 0.000 0.504 100 L N -2.075 119.329 121.223 0.302 0.000 2.671 100 L HA 1.001 5.341 4.340 -0.001 0.000 0.259 100 L C -0.733 176.144 176.870 0.011 0.000 1.021 100 L CA -1.276 53.561 54.840 -0.004 0.000 0.871 100 L CB 1.800 43.822 42.059 -0.062 0.000 1.472 100 L HN 1.410 nan 8.230 nan 0.000 0.410 101 A N 1.562 124.087 122.820 -0.493 0.000 2.356 101 A HA 0.894 5.214 4.320 -0.001 0.000 0.310 101 A C -0.919 176.522 177.584 -0.239 0.000 1.075 101 A CA -0.761 51.118 52.037 -0.262 0.000 0.746 101 A CB 1.514 20.207 19.000 -0.512 0.000 1.221 101 A HN 0.675 nan 8.150 nan 0.000 0.443 102 R N 2.715 123.188 120.500 -0.045 0.000 2.589 102 R HA 0.446 4.786 4.340 -0.001 0.000 0.293 102 R C -2.663 173.624 176.300 -0.022 0.000 0.963 102 R CA -2.012 54.050 56.100 -0.064 0.000 0.905 102 R CB 1.921 32.207 30.300 -0.023 0.000 1.144 102 R HN 0.502 nan 8.270 nan 0.000 0.459 103 P HA 0.105 nan 4.420 nan 0.000 0.218 103 P C -0.974 176.332 177.300 0.011 0.000 1.793 103 P CA -0.027 63.050 63.100 -0.038 0.000 0.941 103 P CB 0.050 31.704 31.700 -0.076 0.000 1.919 104 D N 1.357 121.802 120.400 0.074 0.000 2.473 104 D HA 0.102 4.742 4.640 -0.001 0.000 0.226 104 D C 0.987 177.484 176.300 0.329 0.000 1.089 104 D CA 0.150 54.191 54.000 0.068 0.000 0.883 104 D CB 1.464 42.171 40.800 -0.155 0.000 1.029 104 D HN 0.214 nan 8.370 nan 0.000 0.517 105 T N -0.965 113.728 114.554 0.233 0.000 2.748 105 T HA 0.133 4.482 4.350 -0.001 0.000 0.304 105 T C 1.845 176.826 174.700 0.469 0.000 1.041 105 T CA -0.524 61.755 62.100 0.299 0.000 1.033 105 T CB 0.999 69.975 68.868 0.181 0.000 0.995 105 T HN 0.225 nan 8.240 nan 0.000 0.536 106 L N 0.418 121.880 121.223 0.397 0.000 2.217 106 L HA 0.054 4.393 4.340 -0.001 0.000 0.211 106 L C 2.504 179.568 176.870 0.323 0.000 1.107 106 L CA 0.889 55.939 54.840 0.350 0.000 0.783 106 L CB -0.584 41.578 42.059 0.172 0.000 0.919 106 L HN 0.644 nan 8.230 nan 0.000 0.442 107 L N -0.920 120.444 121.223 0.236 0.000 2.341 107 L HA -0.014 4.326 4.340 -0.001 0.000 0.214 107 L C 1.749 178.705 176.870 0.143 0.000 1.115 107 L CA 1.003 55.942 54.840 0.165 0.000 0.820 107 L CB -0.060 42.067 42.059 0.114 0.000 0.944 107 L HN 0.372 nan 8.230 nan 0.000 0.452 108 S N -2.093 113.692 115.700 0.141 0.000 2.904 108 S HA 0.182 4.651 4.470 -0.001 0.000 0.260 108 S C 0.682 175.262 174.600 -0.032 0.000 1.000 108 S CA -0.123 58.106 58.200 0.050 0.000 1.274 108 S CB 0.012 63.229 63.200 0.029 0.000 1.196 108 S HN 0.134 nan 8.310 nan 0.000 0.678 109 G N 2.271 111.066 108.800 -0.009 0.000 2.594 109 G HA2 0.438 4.398 3.960 -0.001 0.000 0.243 109 G HA3 0.438 4.398 3.960 -0.001 0.000 0.243 109 G C 0.062 174.519 174.900 -0.739 0.000 1.229 109 G CA 0.096 45.028 45.100 -0.280 0.000 0.843 109 G HN 0.799 nan 8.290 nan 0.000 0.578 110 S N 0.078 115.352 115.700 -0.711 0.000 2.565 110 S HA 0.226 4.696 4.470 -0.001 0.000 0.274 110 S C 1.353 175.308 174.600 -1.075 0.000 1.309 110 S CA 0.058 57.842 58.200 -0.693 0.000 1.043 110 S CB 1.485 64.450 63.200 -0.393 0.000 0.939 110 S HN 0.495 nan 8.310 nan 0.000 0.504 111 T N 2.768 116.844 114.554 -0.796 0.000 2.788 111 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 111 T C 2.217 176.739 174.700 -0.297 0.000 1.044 111 T CA 1.742 63.519 62.100 -0.538 0.000 1.139 111 T CB -0.727 68.021 68.868 -0.199 0.000 0.867 111 T HN 0.921 nan 8.240 nan 0.000 0.454 112 S N 1.560 117.108 115.700 -0.253 0.000 2.368 112 S HA -0.056 4.413 4.470 -0.001 0.000 0.225 112 S C 2.414 176.944 174.600 -0.116 0.000 1.030 112 S CA 1.212 59.333 58.200 -0.132 0.000 0.999 112 S CB -1.209 61.925 63.200 -0.109 0.000 0.844 112 S HN 0.531 nan 8.310 nan 0.000 0.459 113 G N 0.675 109.347 108.800 -0.214 0.000 2.418 113 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.217 113 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.217 113 G C 1.159 176.038 174.900 -0.035 0.000 1.158 113 G CA 0.778 45.794 45.100 -0.139 0.000 0.771 113 G HN 0.528 nan 8.290 nan 0.000 0.545 114 W N 1.245 122.341 121.300 -0.340 0.000 2.335 114 W HA 0.030 4.690 4.660 -0.000 0.000 0.311 114 W C 2.542 178.953 176.519 -0.181 0.000 1.213 114 W CA 1.052 57.974 57.345 -0.706 0.000 1.274 114 W CB -0.807 27.946 29.460 -1.178 0.000 1.148 114 W HN 0.263 nan 8.180 nan 0.000 0.498 115 K N -0.210 120.283 120.400 0.155 0.000 2.057 115 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 115 K C 1.510 178.267 176.600 0.263 0.000 1.049 115 K CA 1.679 58.103 56.287 0.229 0.000 0.931 115 K CB -0.398 32.188 32.500 0.143 0.000 0.714 115 K HN -0.044 nan 8.250 nan 0.000 0.440 116 D N 0.783 121.280 120.400 0.163 0.000 2.117 116 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 116 D C 1.899 178.310 176.300 0.185 0.000 0.987 116 D CA 1.313 55.395 54.000 0.137 0.000 0.829 116 D CB -0.093 40.751 40.800 0.073 0.000 0.961 116 D HN 0.174 nan 8.370 nan 0.000 0.460 117 M N -0.502 119.252 119.600 0.256 0.000 2.086 117 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 117 M C 2.127 178.634 176.300 0.344 0.000 1.067 117 M CA 1.029 56.527 55.300 0.330 0.000 1.116 117 M CB -0.325 32.564 32.600 0.481 0.000 1.348 117 M HN -0.013 nan 8.290 nan 0.000 0.407 118 F N 1.855 121.983 119.950 0.297 0.000 2.095 118 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 118 F C 2.031 177.920 175.800 0.148 0.000 1.104 118 F CA 1.718 59.855 58.000 0.227 0.000 1.232 118 F CB -0.563 38.584 39.000 0.246 0.000 0.987 118 F HN 0.151 nan 8.300 nan 0.000 0.475 119 N N 0.438 119.160 118.700 0.036 0.000 2.104 119 N HA -0.164 4.575 4.740 -0.001 0.000 0.190 119 N C 1.957 177.388 175.510 -0.131 0.000 1.024 119 N CA 1.906 54.898 53.050 -0.097 0.000 0.853 119 N CB -0.623 37.913 38.487 0.082 0.000 1.008 119 N HN 0.320 nan 8.380 nan 0.000 0.424 120 V N 1.052 120.947 119.914 -0.032 0.000 2.492 120 V HA -0.002 4.118 4.120 -0.001 0.000 0.241 120 V C 1.535 177.619 176.094 -0.017 0.000 1.041 120 V CA 0.977 63.275 62.300 -0.004 0.000 1.057 120 V CB -0.338 31.518 31.823 0.055 0.000 0.711 120 V HN 0.205 nan 8.190 nan 0.000 0.468 121 N N 0.028 118.738 118.700 0.017 0.000 2.331 121 N HA -0.056 4.684 4.740 -0.001 0.000 0.180 121 N C 1.358 176.839 175.510 -0.049 0.000 1.019 121 N CA 1.138 54.209 53.050 0.036 0.000 0.881 121 N CB 0.213 38.763 38.487 0.105 0.000 0.972 121 N HN 0.386 nan 8.380 nan 0.000 0.435 122 V N -0.582 119.227 119.914 -0.176 0.000 3.054 122 V HA 0.122 4.241 4.120 -0.001 0.000 0.227 122 V C 1.841 177.723 176.094 -0.353 0.000 1.252 122 V CA -0.018 62.143 62.300 -0.231 0.000 1.279 122 V CB -0.393 31.324 31.823 -0.176 0.000 1.118 122 V HN 0.027 nan 8.190 nan 0.000 0.504 123 L N 1.402 122.205 121.223 -0.700 0.000 1.994 123 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 123 L C 2.485 179.232 176.870 -0.204 0.000 1.071 123 L CA 2.633 57.182 54.840 -0.485 0.000 0.745 123 L CB -0.796 40.909 42.059 -0.591 0.000 0.892 123 L HN 0.276 nan 8.230 nan 0.000 0.431 124 A N -0.728 121.995 122.820 -0.160 0.000 1.933 124 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 124 A C 2.342 179.911 177.584 -0.025 0.000 1.175 124 A CA 1.962 53.968 52.037 -0.052 0.000 0.628 124 A CB -1.066 17.923 19.000 -0.017 0.000 0.814 124 A HN 0.563 nan 8.150 nan 0.000 0.444 125 L N -0.544 120.652 121.223 -0.045 0.000 2.046 125 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 125 L C 2.436 179.295 176.870 -0.019 0.000 1.077 125 L CA 2.201 57.031 54.840 -0.017 0.000 0.747 125 L CB -0.192 41.852 42.059 -0.025 0.000 0.896 125 L HN 0.298 nan 8.230 nan 0.000 0.432 126 S N -0.111 115.562 115.700 -0.046 0.000 2.387 126 S HA -0.033 4.437 4.470 -0.001 0.000 0.226 126 S C 1.840 176.416 174.600 -0.040 0.000 1.026 126 S CA 1.354 59.532 58.200 -0.037 0.000 0.972 126 S CB -0.296 62.882 63.200 -0.038 0.000 0.814 126 S HN 0.416 nan 8.310 nan 0.000 0.477 127 I N 0.951 121.494 120.570 -0.045 0.000 2.202 127 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 127 I C 2.316 178.369 176.117 -0.108 0.000 1.091 127 I CA 0.812 62.075 61.300 -0.063 0.000 1.368 127 I CB -0.450 37.529 38.000 -0.036 0.000 1.058 127 I HN 0.333 nan 8.210 nan 0.000 0.410 128 C N 0.281 119.571 119.300 -0.018 0.000 2.413 128 C HA -0.168 4.291 4.460 -0.001 0.000 0.276 128 C C 3.024 178.012 174.990 -0.003 0.000 1.248 128 C CA 1.533 60.586 59.018 0.059 0.000 1.742 128 C CB -1.182 26.688 27.740 0.217 0.000 2.017 128 C HN 0.519 nan 8.230 nan 0.000 0.481 129 T N 0.226 114.785 114.554 0.008 0.000 2.684 129 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 129 T C 2.016 176.718 174.700 0.002 0.000 1.036 129 T CA 1.680 63.792 62.100 0.021 0.000 1.148 129 T CB -0.331 68.543 68.868 0.010 0.000 0.863 129 T HN 0.591 nan 8.240 nan 0.000 0.436 130 R N 0.792 121.262 120.500 -0.050 0.000 2.073 130 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 130 R C 2.269 178.509 176.300 -0.101 0.000 1.134 130 R CA 1.458 57.536 56.100 -0.036 0.000 0.952 130 R CB -0.080 30.184 30.300 -0.060 0.000 0.850 130 R HN 0.289 nan 8.270 nan 0.000 0.433 131 E N 0.329 120.317 120.200 -0.353 0.000 2.106 131 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 131 E C 1.865 178.197 176.600 -0.447 0.000 0.984 131 E CA 1.154 57.171 56.400 -0.639 0.000 0.806 131 E CB -0.237 28.563 29.700 -1.501 0.000 0.750 131 E HN 0.471 nan 8.360 nan 0.000 0.458 132 A N 0.927 123.610 122.820 -0.228 0.000 1.873 132 A HA -0.212 4.108 4.320 -0.001 0.000 0.215 132 A C 2.180 179.807 177.584 0.070 0.000 1.186 132 A CA 1.486 53.599 52.037 0.127 0.000 0.616 132 A CB -0.957 18.177 19.000 0.222 0.000 0.823 132 A HN 0.334 nan 8.150 nan 0.000 0.442 133 Y N 0.636 120.925 120.300 -0.017 0.000 2.114 133 Y HA -0.292 4.258 4.550 -0.001 0.000 0.282 133 Y C 2.526 178.417 175.900 -0.015 0.000 1.165 133 Y CA 2.436 60.530 58.100 -0.010 0.000 1.148 133 Y CB -0.295 38.151 38.460 -0.023 0.000 0.972 133 Y HN 0.325 nan 8.280 nan 0.000 0.504 134 Q N -0.264 119.408 119.800 -0.213 0.000 2.135 134 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 134 Q C 2.624 178.491 176.000 -0.221 0.000 0.981 134 Q CA 1.598 57.244 55.803 -0.262 0.000 0.856 134 Q CB -0.873 27.803 28.738 -0.102 0.000 0.902 134 Q HN 0.530 nan 8.270 nan 0.000 0.425 135 S N 0.206 115.834 115.700 -0.120 0.000 2.359 135 S HA -0.137 4.333 4.470 -0.001 0.000 0.224 135 S C 2.010 176.561 174.600 -0.082 0.000 1.035 135 S CA 1.238 59.414 58.200 -0.041 0.000 1.018 135 S CB -0.039 63.207 63.200 0.077 0.000 0.876 135 S HN 0.312 nan 8.310 nan 0.000 0.448 136 M N 0.859 120.385 119.600 -0.123 0.000 2.117 136 M HA -0.111 4.369 4.480 -0.001 0.000 0.262 136 M C 2.389 178.572 176.300 -0.195 0.000 1.065 136 M CA 1.735 56.965 55.300 -0.116 0.000 1.114 136 M CB -0.434 32.119 32.600 -0.078 0.000 1.361 136 M HN 0.299 nan 8.290 nan 0.000 0.408 137 K N 1.157 121.315 120.400 -0.403 0.000 2.032 137 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 137 K C 1.822 178.322 176.600 -0.168 0.000 1.048 137 K CA 2.039 58.116 56.287 -0.350 0.000 0.927 137 K CB -0.118 32.065 32.500 -0.528 0.000 0.712 137 K HN 0.553 nan 8.250 nan 0.000 0.441 138 E N -0.103 120.011 120.200 -0.143 0.000 2.274 138 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 138 E C 1.336 177.909 176.600 -0.047 0.000 0.996 138 E CA 0.779 57.134 56.400 -0.075 0.000 0.840 138 E CB 0.013 29.679 29.700 -0.057 0.000 0.772 138 E HN 0.248 nan 8.360 nan 0.000 0.491 139 R N 0.445 120.917 120.500 -0.046 0.000 2.393 139 R HA 0.157 4.497 4.340 -0.001 0.000 0.244 139 R C -0.169 176.120 176.300 -0.017 0.000 0.920 139 R CA 0.055 56.143 56.100 -0.020 0.000 1.076 139 R CB 0.109 30.407 30.300 -0.003 0.000 1.119 139 R HN 0.109 nan 8.270 nan 0.000 0.524 140 N N 0.379 119.061 118.700 -0.031 0.000 2.721 140 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 140 N C -0.795 174.712 175.510 -0.005 0.000 1.072 140 N CA 0.721 53.759 53.050 -0.020 0.000 0.710 140 N CB -1.271 37.211 38.487 -0.009 0.000 0.993 140 N HN -0.003 nan 8.380 nan 0.000 0.547 141 V N 0.872 120.782 119.914 -0.007 0.000 2.427 141 V HA 0.041 4.161 4.120 -0.001 0.000 0.268 141 V C 1.314 177.429 176.094 0.035 0.000 1.046 141 V CA 0.225 62.538 62.300 0.022 0.000 0.970 141 V CB 1.544 33.391 31.823 0.041 0.000 1.001 141 V HN 0.148 nan 8.190 nan 0.000 0.476 142 D N 2.664 123.095 120.400 0.051 0.000 2.398 142 D HA 0.034 4.674 4.640 -0.001 0.000 0.210 142 D C 0.779 177.145 176.300 0.109 0.000 1.094 142 D CA 0.255 54.298 54.000 0.071 0.000 0.839 142 D CB 0.429 41.274 40.800 0.075 0.000 0.963 142 D HN 0.733 nan 8.370 nan 0.000 0.506 143 D N -1.348 119.115 120.400 0.106 0.000 2.636 143 D HA 0.177 4.816 4.640 -0.001 0.000 0.270 143 D C 0.901 177.341 176.300 0.234 0.000 1.430 143 D CA -0.486 53.585 54.000 0.118 0.000 0.796 143 D CB -0.343 40.467 40.800 0.017 0.000 1.117 143 D HN 0.059 nan 8.370 nan 0.000 0.480 144 G N -0.286 108.659 108.800 0.241 0.000 2.683 144 G HA2 0.333 4.293 3.960 -0.001 0.000 0.260 144 G HA3 0.333 4.293 3.960 -0.001 0.000 0.260 144 G C -0.953 174.126 174.900 0.299 0.000 1.238 144 G CA -0.351 44.947 45.100 0.329 0.000 0.934 144 G HN 0.414 nan 8.290 nan 0.000 0.534 145 H N -1.516 117.633 119.070 0.132 0.000 2.966 145 H HA 0.436 4.991 4.556 -0.001 0.000 0.347 145 H C -0.869 174.454 175.328 -0.008 0.000 1.048 145 H CA -0.794 55.280 56.048 0.042 0.000 1.295 145 H CB 1.459 31.187 29.762 -0.057 0.000 1.744 145 H HN 0.301 nan 8.280 nan 0.000 0.513 146 I N 6.633 127.373 120.570 0.283 0.000 2.378 146 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 146 I C -0.568 175.651 176.117 0.171 0.000 0.992 146 I CA -0.451 60.947 61.300 0.164 0.000 1.154 146 I CB 1.517 39.585 38.000 0.113 0.000 1.315 146 I HN 0.412 nan 8.210 nan 0.000 0.448 147 I N 6.144 126.742 120.570 0.047 0.000 2.410 147 I HA 0.315 4.484 4.170 -0.001 0.000 0.286 147 I C -0.678 175.437 176.117 -0.003 0.000 1.009 147 I CA -0.658 60.638 61.300 -0.006 0.000 1.111 147 I CB 1.340 39.263 38.000 -0.130 0.000 1.262 147 I HN 0.485 nan 8.210 nan 0.000 0.443 148 N N 6.866 125.573 118.700 0.012 0.000 2.426 148 N HA 0.359 5.099 4.740 -0.001 0.000 0.275 148 N C -0.426 175.087 175.510 0.004 0.000 1.019 148 N CA -0.505 52.550 53.050 0.008 0.000 0.941 148 N CB 1.916 40.408 38.487 0.008 0.000 1.123 148 N HN 0.381 nan 8.380 nan 0.000 0.486 149 I N 2.328 122.902 120.570 0.007 0.000 2.347 149 I HA 0.084 4.254 4.170 -0.001 0.000 0.294 149 I C 1.130 177.253 176.117 0.010 0.000 1.090 149 I CA -0.115 61.192 61.300 0.011 0.000 1.314 149 I CB -0.735 37.277 38.000 0.019 0.000 1.423 149 I HN 0.417 nan 8.210 nan 0.000 0.503 150 N N 4.272 122.973 118.700 0.001 0.000 2.592 150 N HA 0.368 5.108 4.740 -0.001 0.000 0.290 150 N C -0.267 175.231 175.510 -0.020 0.000 1.364 150 N CA -0.149 52.882 53.050 -0.030 0.000 0.878 150 N CB 1.190 39.659 38.487 -0.029 0.000 1.104 150 N HN 0.585 nan 8.380 nan 0.000 0.485 151 S N -1.363 114.317 115.700 -0.033 0.000 2.578 151 S HA 0.259 4.728 4.470 -0.001 0.000 0.272 151 S C 0.634 175.267 174.600 0.054 0.000 1.145 151 S CA -0.532 57.674 58.200 0.010 0.000 0.835 151 S CB 0.235 63.441 63.200 0.009 0.000 1.104 151 S HN 0.325 nan 8.310 nan 0.000 0.458 152 M N 1.938 121.600 119.600 0.103 0.000 2.267 152 M HA -0.015 4.464 4.480 -0.001 0.000 0.263 152 M C 1.804 178.171 176.300 0.112 0.000 1.063 152 M CA 1.354 56.750 55.300 0.160 0.000 1.090 152 M CB -1.843 30.819 32.600 0.103 0.000 1.392 152 M HN 0.616 nan 8.290 nan 0.000 0.422 153 S N 0.096 115.840 115.700 0.073 0.000 2.555 153 S HA 0.053 4.522 4.470 -0.001 0.000 0.230 153 S C 1.765 176.362 174.600 -0.005 0.000 0.978 153 S CA 0.740 58.994 58.200 0.089 0.000 0.934 153 S CB -0.402 62.901 63.200 0.172 0.000 0.766 153 S HN 0.678 nan 8.310 nan 0.000 0.533 154 G N -0.309 108.337 108.800 -0.256 0.000 2.985 154 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.209 154 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.209 154 G C 0.793 174.969 174.900 -1.207 0.000 1.165 154 G CA 0.084 44.824 45.100 -0.601 0.000 0.776 154 G HN 0.532 nan 8.290 nan 0.000 0.541 155 H N -0.775 118.058 119.070 -0.395 0.000 3.457 155 H HA 0.163 4.718 4.556 -0.001 0.000 0.255 155 H C 0.540 175.783 175.328 -0.141 0.000 1.082 155 H CA 0.514 56.320 56.048 -0.403 0.000 1.189 155 H CB 1.016 30.661 29.762 -0.194 0.000 1.511 155 H HN 0.397 nan 8.280 nan 0.000 0.527 156 R N -0.247 120.357 120.500 0.173 0.000 2.680 156 R HA 0.557 4.896 4.340 -0.001 0.000 0.269 156 R C -1.594 174.889 176.300 0.305 0.000 1.026 156 R CA -0.793 55.466 56.100 0.264 0.000 0.889 156 R CB 0.576 30.970 30.300 0.156 0.000 1.241 156 R HN -0.082 nan 8.270 nan 0.000 0.463 157 V N 3.598 123.643 119.914 0.218 0.000 2.318 157 V HA 0.410 4.529 4.120 -0.001 0.000 0.271 157 V C 0.501 176.691 176.094 0.159 0.000 1.030 157 V CA -0.724 61.662 62.300 0.144 0.000 0.844 157 V CB 0.895 32.701 31.823 -0.028 0.000 1.015 157 V HN 0.681 nan 8.190 nan 0.000 0.460 158 L N 7.460 128.797 121.223 0.190 0.000 2.395 158 L HA 0.363 4.703 4.340 -0.001 0.000 0.269 158 L C -1.523 175.469 176.870 0.204 0.000 1.133 158 L CA -1.527 53.409 54.840 0.160 0.000 0.812 158 L CB 1.245 43.381 42.059 0.129 0.000 1.125 158 L HN 0.441 nan 8.230 nan 0.000 0.452 159 P HA 0.097 nan 4.420 nan 0.000 0.225 159 P C -0.752 176.570 177.300 0.037 0.000 1.768 159 P CA -0.097 63.105 63.100 0.171 0.000 0.943 159 P CB 0.052 31.822 31.700 0.116 0.000 1.936 160 L N 0.239 121.409 121.223 -0.088 0.000 2.345 160 L HA 0.340 4.679 4.340 -0.001 0.000 0.274 160 L C 1.176 177.786 176.870 -0.433 0.000 0.999 160 L CA 0.012 54.763 54.840 -0.148 0.000 0.849 160 L CB 1.238 43.273 42.059 -0.041 0.000 1.220 160 L HN -0.159 nan 8.230 nan 0.000 0.422 161 S N 2.492 117.984 115.700 -0.347 0.000 2.382 161 S HA -0.145 4.324 4.470 -0.001 0.000 0.228 161 S C 1.754 176.238 174.600 -0.193 0.000 1.027 161 S CA 1.574 59.535 58.200 -0.398 0.000 0.991 161 S CB -0.329 62.837 63.200 -0.057 0.000 0.823 161 S HN 0.729 nan 8.310 nan 0.000 0.469 162 V N 1.186 121.054 119.914 -0.077 0.000 3.241 162 V HA -0.008 4.111 4.120 -0.001 0.000 0.269 162 V C 1.598 177.713 176.094 0.035 0.000 1.151 162 V CA 1.606 63.907 62.300 0.002 0.000 1.158 162 V CB -1.536 30.285 31.823 -0.004 0.000 0.764 162 V HN 0.643 nan 8.190 nan 0.000 0.508 163 T N -4.994 109.570 114.554 0.018 0.000 3.084 163 T HA 0.273 4.623 4.350 -0.001 0.000 0.270 163 T C 1.174 176.039 174.700 0.275 0.000 1.008 163 T CA 0.406 62.610 62.100 0.174 0.000 0.900 163 T CB -0.634 68.344 68.868 0.183 0.000 1.084 163 T HN 0.589 nan 8.240 nan 0.000 0.538 164 H N -0.181 119.007 119.070 0.198 0.000 2.319 164 H HA 0.037 4.593 4.556 -0.001 0.000 0.299 164 H C 1.650 177.040 175.328 0.103 0.000 1.092 164 H CA 1.692 57.814 56.048 0.123 0.000 1.302 164 H CB -0.098 29.717 29.762 0.089 0.000 1.373 164 H HN 0.351 nan 8.280 nan 0.000 0.497 165 F N 0.402 120.474 119.950 0.202 0.000 2.146 165 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 165 F C 2.416 178.303 175.800 0.145 0.000 1.096 165 F CA 1.140 59.182 58.000 0.069 0.000 1.275 165 F CB -0.431 38.596 39.000 0.044 0.000 1.008 165 F HN 0.119 nan 8.300 nan 0.000 0.480 166 Y N 0.823 121.302 120.300 0.298 0.000 2.102 166 Y HA -0.333 4.216 4.550 -0.001 0.000 0.280 166 Y C 2.535 178.503 175.900 0.113 0.000 1.178 166 Y CA 2.087 60.322 58.100 0.226 0.000 1.146 166 Y CB -1.009 37.603 38.460 0.254 0.000 0.968 166 Y HN 0.040 nan 8.280 nan 0.000 0.504 167 S N 0.513 116.243 115.700 0.049 0.000 2.370 167 S HA -0.244 4.226 4.470 -0.001 0.000 0.226 167 S C 2.288 176.817 174.600 -0.117 0.000 1.033 167 S CA 1.188 59.360 58.200 -0.047 0.000 1.011 167 S CB -0.959 62.308 63.200 0.113 0.000 0.852 167 S HN 0.674 nan 8.310 nan 0.000 0.457 168 A N 1.706 124.371 122.820 -0.257 0.000 1.933 168 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 168 A C 2.461 179.876 177.584 -0.282 0.000 1.175 168 A CA 2.163 53.970 52.037 -0.384 0.000 0.628 168 A CB -1.438 17.181 19.000 -0.635 0.000 0.814 168 A HN 0.659 nan 8.150 nan 0.000 0.444 169 T N -2.550 111.830 114.554 -0.290 0.000 2.867 169 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 169 T C 1.769 176.386 174.700 -0.137 0.000 1.057 169 T CA 1.386 63.401 62.100 -0.142 0.000 1.136 169 T CB -0.178 68.684 68.868 -0.010 0.000 0.874 169 T HN 0.306 nan 8.240 nan 0.000 0.466 170 K N 0.324 120.586 120.400 -0.230 0.000 2.155 170 K HA 0.051 4.371 4.320 -0.001 0.000 0.203 170 K C 1.981 178.489 176.600 -0.154 0.000 1.052 170 K CA 0.890 57.040 56.287 -0.229 0.000 0.948 170 K CB -0.680 31.607 32.500 -0.355 0.000 0.728 170 K HN 0.462 nan 8.250 nan 0.000 0.448 171 Y N 1.464 121.610 120.300 -0.256 0.000 2.165 171 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 171 Y C 2.442 178.248 175.900 -0.156 0.000 1.155 171 Y CA 1.387 59.361 58.100 -0.210 0.000 1.164 171 Y CB -0.613 37.739 38.460 -0.180 0.000 0.978 171 Y HN 0.085 nan 8.280 nan 0.000 0.513 172 A N -0.623 122.209 122.820 0.020 0.000 1.902 172 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 172 A C 2.419 179.986 177.584 -0.027 0.000 1.181 172 A CA 1.970 54.007 52.037 0.000 0.000 0.623 172 A CB -1.238 17.774 19.000 0.019 0.000 0.818 172 A HN 0.238 nan 8.150 nan 0.000 0.443 173 V N -0.105 119.774 119.914 -0.057 0.000 2.332 173 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 173 V C 2.727 178.773 176.094 -0.080 0.000 1.055 173 V CA 2.534 64.794 62.300 -0.066 0.000 1.038 173 V CB -1.476 30.300 31.823 -0.079 0.000 0.651 173 V HN 0.616 nan 8.190 nan 0.000 0.450 174 T N 0.479 114.947 114.554 -0.142 0.000 2.665 174 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 174 T C 2.028 176.688 174.700 -0.066 0.000 1.035 174 T CA 1.922 63.940 62.100 -0.137 0.000 1.151 174 T CB -0.460 68.238 68.868 -0.283 0.000 0.862 174 T HN 0.607 nan 8.240 nan 0.000 0.438 175 A N 0.831 123.617 122.820 -0.057 0.000 1.929 175 A HA 0.112 4.432 4.320 -0.001 0.000 0.216 175 A C 2.307 179.878 177.584 -0.021 0.000 1.176 175 A CA 0.971 52.991 52.037 -0.028 0.000 0.628 175 A CB -0.717 18.275 19.000 -0.013 0.000 0.816 175 A HN 0.472 nan 8.150 nan 0.000 0.444 176 L N -0.556 120.655 121.223 -0.021 0.000 2.083 176 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 176 L C 2.717 179.575 176.870 -0.019 0.000 1.083 176 L CA 1.690 56.520 54.840 -0.017 0.000 0.752 176 L CB -0.842 41.209 42.059 -0.014 0.000 0.899 176 L HN 0.336 nan 8.230 nan 0.000 0.433 177 T N -1.205 113.339 114.554 -0.017 0.000 2.777 177 T HA -0.198 4.151 4.350 -0.001 0.000 0.266 177 T C 1.752 176.447 174.700 -0.009 0.000 1.040 177 T CA 1.441 63.537 62.100 -0.007 0.000 1.141 177 T CB -0.106 68.763 68.868 0.002 0.000 0.868 177 T HN 0.241 nan 8.240 nan 0.000 0.444 178 E N 1.384 121.578 120.200 -0.010 0.000 2.051 178 E HA -0.044 4.306 4.350 -0.001 0.000 0.192 178 E C 2.394 178.982 176.600 -0.020 0.000 0.991 178 E CA 1.644 58.037 56.400 -0.012 0.000 0.799 178 E CB -1.013 28.681 29.700 -0.010 0.000 0.748 178 E HN 0.417 nan 8.360 nan 0.000 0.449 179 G N 0.900 109.686 108.800 -0.023 0.000 2.440 179 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 179 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 179 G C 1.531 176.404 174.900 -0.046 0.000 1.154 179 G CA 1.064 46.145 45.100 -0.032 0.000 0.767 179 G HN 0.361 nan 8.290 nan 0.000 0.552 180 L N 0.656 121.852 121.223 -0.045 0.000 2.012 180 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 180 L C 2.904 179.734 176.870 -0.065 0.000 1.073 180 L CA 1.827 56.630 54.840 -0.062 0.000 0.748 180 L CB -0.624 41.411 42.059 -0.041 0.000 0.891 180 L HN 0.151 nan 8.230 nan 0.000 0.431 181 R N -0.840 119.635 120.500 -0.041 0.000 2.096 181 R HA -0.223 4.117 4.340 -0.001 0.000 0.240 181 R C 2.262 178.535 176.300 -0.046 0.000 1.139 181 R CA 2.147 58.224 56.100 -0.037 0.000 0.952 181 R CB -0.497 29.790 30.300 -0.021 0.000 0.854 181 R HN 0.591 nan 8.270 nan 0.000 0.436 182 Q N 0.200 119.974 119.800 -0.044 0.000 2.084 182 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 182 Q C 1.946 177.908 176.000 -0.064 0.000 0.978 182 Q CA 1.434 57.210 55.803 -0.044 0.000 0.844 182 Q CB 0.010 28.727 28.738 -0.037 0.000 0.898 182 Q HN 0.465 nan 8.270 nan 0.000 0.426 183 E N 0.451 120.598 120.200 -0.088 0.000 2.106 183 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 183 E C 2.011 178.516 176.600 -0.157 0.000 0.984 183 E CA 0.673 56.996 56.400 -0.127 0.000 0.806 183 E CB -0.011 29.589 29.700 -0.167 0.000 0.750 183 E HN 0.353 nan 8.360 nan 0.000 0.458 184 L N 0.297 121.432 121.223 -0.146 0.000 2.201 184 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 184 L C 2.956 179.776 176.870 -0.083 0.000 1.105 184 L CA 1.261 56.026 54.840 -0.125 0.000 0.775 184 L CB -0.601 41.408 42.059 -0.083 0.000 0.913 184 L HN 0.109 nan 8.230 nan 0.000 0.440 185 R N 0.384 120.842 120.500 -0.069 0.000 2.075 185 R HA -0.135 4.205 4.340 -0.001 0.000 0.226 185 R C 1.989 178.254 176.300 -0.058 0.000 1.114 185 R CA 1.390 57.456 56.100 -0.056 0.000 0.972 185 R CB -1.089 29.191 30.300 -0.034 0.000 0.869 185 R HN 0.514 nan 8.270 nan 0.000 0.437 186 E N 0.238 120.403 120.200 -0.059 0.000 2.110 186 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 186 E C 2.015 178.586 176.600 -0.049 0.000 0.988 186 E CA 0.978 57.347 56.400 -0.051 0.000 0.804 186 E CB -0.225 29.443 29.700 -0.054 0.000 0.745 186 E HN 0.551 nan 8.360 nan 0.000 0.458 187 A N 0.416 123.200 122.820 -0.061 0.000 2.239 187 A HA -0.104 4.216 4.320 -0.001 0.000 0.209 187 A C 0.579 178.147 177.584 -0.027 0.000 1.171 187 A CA 0.787 52.806 52.037 -0.030 0.000 0.768 187 A CB -0.323 18.662 19.000 -0.024 0.000 0.790 187 A HN 0.443 nan 8.150 nan 0.000 0.478 188 Q N -0.215 119.548 119.800 -0.063 0.000 2.463 188 Q HA -0.164 4.176 4.340 -0.001 0.000 0.299 188 Q C 0.163 176.062 176.000 -0.168 0.000 1.353 188 Q CA 0.747 56.487 55.803 -0.104 0.000 0.828 188 Q CB -2.513 26.185 28.738 -0.067 0.000 1.157 188 Q HN 0.879 nan 8.270 nan 0.000 0.436 189 T N -4.493 109.956 114.554 -0.175 0.000 2.949 189 T HA 0.559 4.909 4.350 -0.001 0.000 0.287 189 T C 0.029 174.521 174.700 -0.346 0.000 1.034 189 T CA -0.757 61.231 62.100 -0.186 0.000 1.018 189 T CB 1.259 70.133 68.868 0.010 0.000 1.135 189 T HN 0.339 nan 8.240 nan 0.000 0.532 190 H N -0.506 118.582 119.070 0.030 0.000 2.469 190 H HA 0.449 5.005 4.556 -0.001 0.000 0.286 190 H C -0.072 175.261 175.328 0.008 0.000 1.106 190 H CA -0.506 55.550 56.048 0.012 0.000 1.055 190 H CB -0.195 29.573 29.762 0.009 0.000 1.618 190 H HN 0.392 nan 8.280 nan 0.000 0.559 191 I N 1.983 122.603 120.570 0.083 0.000 2.588 191 I HA 0.037 4.207 4.170 -0.001 0.000 0.283 191 I C 0.380 176.487 176.117 -0.017 0.000 1.119 191 I CA 0.288 61.631 61.300 0.070 0.000 1.419 191 I CB 0.553 38.632 38.000 0.131 0.000 1.394 191 I HN 0.209 nan 8.210 nan 0.000 0.562 192 R N 4.897 125.310 120.500 -0.144 0.000 2.540 192 R HA 0.820 5.160 4.340 -0.001 0.000 0.287 192 R C -0.795 175.358 176.300 -0.246 0.000 0.980 192 R CA -0.862 55.029 56.100 -0.348 0.000 0.966 192 R CB 1.711 31.520 30.300 -0.819 0.000 1.106 192 R HN 0.707 nan 8.270 nan 0.000 0.480 193 A N 1.481 124.236 122.820 -0.108 0.000 2.381 193 A HA 0.608 4.928 4.320 -0.001 0.000 0.299 193 A C -0.921 176.711 177.584 0.080 0.000 1.049 193 A CA -0.558 51.499 52.037 0.034 0.000 0.715 193 A CB 1.845 20.850 19.000 0.009 0.000 1.222 193 A HN 0.585 nan 8.150 nan 0.000 0.428 194 T N 0.980 115.620 114.554 0.143 0.000 2.916 194 T HA 0.477 4.827 4.350 -0.001 0.000 0.305 194 T C -0.770 173.970 174.700 0.066 0.000 1.119 194 T CA -0.314 61.858 62.100 0.120 0.000 1.008 194 T CB 1.232 70.213 68.868 0.188 0.000 1.129 194 T HN 0.754 nan 8.240 nan 0.000 0.480 195 C N 2.479 121.809 119.300 0.050 0.000 2.366 195 C HA 0.707 5.167 4.460 -0.001 0.000 0.345 195 C C -0.001 175.012 174.990 0.039 0.000 1.209 195 C CA -0.712 58.330 59.018 0.040 0.000 2.050 195 C CB -0.225 27.549 27.740 0.056 0.000 2.359 195 C HN 0.739 nan 8.230 nan 0.000 0.527 196 I N 2.305 122.892 120.570 0.029 0.000 2.406 196 I HA 0.278 4.448 4.170 -0.001 0.000 0.290 196 I C -0.079 176.062 176.117 0.040 0.000 0.999 196 I CA 0.282 61.600 61.300 0.029 0.000 1.124 196 I CB 1.615 39.621 38.000 0.011 0.000 1.289 196 I HN 0.555 nan 8.210 nan 0.000 0.441 197 S N 7.291 123.024 115.700 0.055 0.000 2.269 197 S HA 0.385 4.854 4.470 -0.001 0.000 0.194 197 S C -2.507 172.125 174.600 0.053 0.000 1.547 197 S CA -1.201 57.051 58.200 0.087 0.000 1.186 197 S CB 0.497 63.818 63.200 0.201 0.000 1.069 197 S HN 0.327 nan 8.310 nan 0.000 0.473 198 P HA 0.353 nan 4.420 nan 0.000 0.281 198 P C 0.688 178.001 177.300 0.021 0.000 1.249 198 P CA -0.195 62.914 63.100 0.015 0.000 0.810 198 P CB 0.603 32.301 31.700 -0.003 0.000 1.008 199 G N 0.626 109.438 108.800 0.021 0.000 2.485 199 G HA2 0.249 4.209 3.960 -0.001 0.000 0.260 199 G HA3 0.249 4.209 3.960 -0.001 0.000 0.260 199 G C -0.506 174.403 174.900 0.015 0.000 1.459 199 G CA -0.576 44.540 45.100 0.026 0.000 1.060 199 G HN 0.374 nan 8.290 nan 0.000 0.546 200 V N -0.042 119.893 119.914 0.034 0.000 2.557 200 V HA 0.184 4.304 4.120 -0.001 0.000 0.301 200 V C 0.193 176.325 176.094 0.063 0.000 1.026 200 V CA 0.129 62.467 62.300 0.064 0.000 1.137 200 V CB 0.568 32.455 31.823 0.107 0.000 0.917 200 V HN 0.352 nan 8.190 nan 0.000 0.484 201 V N 4.444 124.390 119.914 0.052 0.000 2.540 201 V HA 0.321 4.441 4.120 -0.001 0.000 0.302 201 V C 0.166 176.205 176.094 -0.090 0.000 1.035 201 V CA -0.829 61.465 62.300 -0.009 0.000 0.873 201 V CB 1.836 33.639 31.823 -0.034 0.000 0.992 201 V HN 0.935 nan 8.190 nan 0.000 0.428 202 E N 3.475 123.507 120.200 -0.281 0.000 1.944 202 E HA 0.341 4.691 4.350 -0.001 0.000 0.272 202 E C 0.251 176.578 176.600 -0.455 0.000 1.195 202 E CA 0.023 55.946 56.400 -0.795 0.000 0.926 202 E CB 0.280 29.648 29.700 -0.553 0.000 1.051 202 E HN 0.962 nan 8.360 nan 0.000 0.404 203 T N 0.510 114.871 114.554 -0.322 0.000 2.550 203 T HA 0.186 4.536 4.350 -0.001 0.000 0.256 203 T C 0.752 175.601 174.700 0.248 0.000 0.866 203 T CA -0.685 61.424 62.100 0.015 0.000 1.163 203 T CB 0.826 69.760 68.868 0.110 0.000 1.460 203 T HN 0.216 nan 8.240 nan 0.000 0.498 204 Q N -0.609 119.366 119.800 0.292 0.000 2.360 204 Q HA 0.284 4.624 4.340 -0.001 0.000 0.202 204 Q C 1.449 177.714 176.000 0.443 0.000 0.915 204 Q CA 0.025 56.066 55.803 0.396 0.000 0.943 204 Q CB -0.334 28.517 28.738 0.190 0.000 1.064 204 Q HN 0.729 nan 8.270 nan 0.000 0.511 205 F N 1.671 121.770 119.950 0.248 0.000 2.091 205 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 205 F C 2.046 177.898 175.800 0.087 0.000 1.103 205 F CA 1.917 60.001 58.000 0.141 0.000 1.228 205 F CB 0.048 39.113 39.000 0.108 0.000 0.984 205 F HN 0.122 nan 8.300 nan 0.000 0.477 206 A N -0.663 122.392 122.820 0.392 0.000 1.968 206 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 206 A C 1.955 179.493 177.584 -0.077 0.000 1.169 206 A CA 1.199 53.263 52.037 0.043 0.000 0.638 206 A CB -1.362 17.459 19.000 -0.299 0.000 0.812 206 A HN 0.437 nan 8.150 nan 0.000 0.446 207 F N 0.471 120.496 119.950 0.125 0.000 2.216 207 F HA -0.103 4.424 4.527 -0.001 0.000 0.300 207 F C 2.272 178.074 175.800 0.004 0.000 1.085 207 F CA 1.718 59.767 58.000 0.081 0.000 1.326 207 F CB -0.100 38.963 39.000 0.104 0.000 1.027 207 F HN 0.141 nan 8.300 nan 0.000 0.497 208 K N -0.192 120.267 120.400 0.098 0.000 2.044 208 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 208 K C 1.962 178.462 176.600 -0.166 0.000 1.049 208 K CA 1.062 57.320 56.287 -0.048 0.000 0.945 208 K CB -0.620 31.808 32.500 -0.119 0.000 0.724 208 K HN 0.116 nan 8.250 nan 0.000 0.440 209 L N 1.266 122.294 121.223 -0.325 0.000 2.013 209 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 209 L C 1.100 177.727 176.870 -0.405 0.000 1.073 209 L CA 1.908 56.480 54.840 -0.446 0.000 0.753 209 L CB -0.375 41.313 42.059 -0.619 0.000 0.890 209 L HN 0.284 nan 8.230 nan 0.000 0.432 210 H N 0.118 119.123 119.070 -0.108 0.000 2.655 210 H HA 0.237 4.792 4.556 -0.001 0.000 0.309 210 H C 1.376 176.683 175.328 -0.036 0.000 1.180 210 H CA 0.597 56.594 56.048 -0.085 0.000 1.087 210 H CB -0.784 28.901 29.762 -0.129 0.000 1.494 210 H HN 0.603 nan 8.280 nan 0.000 0.515 211 D N 0.475 120.896 120.400 0.035 0.000 2.221 211 D HA -0.156 4.484 4.640 -0.001 0.000 0.204 211 D C 2.061 178.390 176.300 0.048 0.000 0.982 211 D CA 1.040 55.068 54.000 0.047 0.000 0.857 211 D CB -0.052 40.752 40.800 0.006 0.000 0.934 211 D HN 0.153 nan 8.370 nan 0.000 0.475 212 K N -0.780 119.643 120.400 0.038 0.000 2.404 212 K HA 0.220 4.539 4.320 -0.001 0.000 0.194 212 K C -0.122 176.499 176.600 0.035 0.000 1.023 212 K CA 0.583 56.887 56.287 0.029 0.000 1.094 212 K CB 0.528 33.036 32.500 0.013 0.000 0.841 212 K HN 0.587 nan 8.250 nan 0.000 0.523 213 D N -0.337 120.095 120.400 0.053 0.000 2.714 213 D HA 0.215 4.855 4.640 -0.001 0.000 0.264 213 D C -2.212 174.096 176.300 0.013 0.000 1.231 213 D CA -1.855 52.157 54.000 0.020 0.000 0.802 213 D CB 1.253 42.046 40.800 -0.013 0.000 1.319 213 D HN -0.036 nan 8.370 nan 0.000 0.528 214 P HA -0.111 nan 4.420 nan 0.000 0.222 214 P C 1.246 178.567 177.300 0.035 0.000 1.147 214 P CA 1.064 64.233 63.100 0.115 0.000 0.790 214 P CB 0.301 32.119 31.700 0.198 0.000 0.780 215 E N 1.029 121.223 120.200 -0.010 0.000 2.110 215 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 215 E C 2.276 178.788 176.600 -0.146 0.000 0.988 215 E CA 2.243 58.615 56.400 -0.046 0.000 0.804 215 E CB -1.610 28.068 29.700 -0.037 0.000 0.745 215 E HN 0.424 nan 8.360 nan 0.000 0.458 216 K N 0.295 120.555 120.400 -0.233 0.000 2.148 216 K HA 0.410 4.729 4.320 -0.001 0.000 0.204 216 K C 2.648 178.928 176.600 -0.535 0.000 1.050 216 K CA 1.574 57.610 56.287 -0.419 0.000 0.942 216 K CB -0.905 31.220 32.500 -0.625 0.000 0.724 216 K HN 0.751 nan 8.250 nan 0.000 0.446 217 A N 1.038 123.568 122.820 -0.483 0.000 1.898 217 A HA 0.292 4.612 4.320 -0.001 0.000 0.216 217 A C 2.795 179.882 177.584 -0.829 0.000 1.181 217 A CA 1.934 53.565 52.037 -0.675 0.000 0.620 217 A CB -0.806 17.699 19.000 -0.826 0.000 0.819 217 A HN 0.860 nan 8.150 nan 0.000 0.442 218 A N -0.115 122.428 122.820 -0.461 0.000 1.933 218 A HA 0.169 4.489 4.320 -0.001 0.000 0.218 218 A C 2.467 179.972 177.584 -0.131 0.000 1.175 218 A CA 1.989 53.946 52.037 -0.135 0.000 0.628 218 A CB -0.937 18.112 19.000 0.081 0.000 0.814 218 A HN 1.041 nan 8.150 nan 0.000 0.444 219 A N -0.718 121.990 122.820 -0.187 0.000 1.933 219 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 219 A C 2.254 179.733 177.584 -0.175 0.000 1.175 219 A CA 2.248 54.197 52.037 -0.147 0.000 0.628 219 A CB -1.357 17.551 19.000 -0.154 0.000 0.814 219 A HN 0.448 nan 8.150 nan 0.000 0.444 220 T N -1.188 113.167 114.554 -0.331 0.000 2.737 220 T HA -0.217 4.132 4.350 -0.001 0.000 0.269 220 T C 1.527 176.099 174.700 -0.214 0.000 1.040 220 T CA 2.053 63.922 62.100 -0.386 0.000 1.142 220 T CB -0.452 67.977 68.868 -0.731 0.000 0.861 220 T HN 0.741 nan 8.240 nan 0.000 0.456 221 Y N 0.463 120.741 120.300 -0.037 0.000 2.558 221 Y HA 0.416 4.965 4.550 -0.001 0.000 0.273 221 Y C 1.847 177.760 175.900 0.020 0.000 1.100 221 Y CA -0.050 58.055 58.100 0.009 0.000 1.276 221 Y CB 0.350 38.840 38.460 0.050 0.000 1.196 221 Y HN 0.220 nan 8.280 nan 0.000 0.527 227 L N 1.734 122.963 121.223 0.009 0.000 2.464 227 L HA 0.434 4.774 4.340 -0.001 0.000 0.264 227 L C 0.383 177.234 176.870 -0.032 0.000 1.199 227 L CA 0.089 54.923 54.840 -0.009 0.000 0.818 227 L CB 0.263 42.317 42.059 -0.008 0.000 1.102 227 L HN 0.601 nan 8.230 nan 0.000 0.473 228 K N 0.842 121.222 120.400 -0.032 0.000 2.156 228 K HA 0.306 4.625 4.320 -0.001 0.000 0.250 228 K C -1.853 174.726 176.600 -0.035 0.000 0.955 228 K CA -1.395 54.866 56.287 -0.043 0.000 0.855 228 K CB 1.511 33.992 32.500 -0.032 0.000 1.101 228 K HN 0.392 nan 8.250 nan 0.000 0.434 229 P HA -0.157 nan 4.420 nan 0.000 0.216 229 P C 0.637 177.926 177.300 -0.019 0.000 1.150 229 P CA 1.211 64.297 63.100 -0.023 0.000 0.837 229 P CB 0.218 31.908 31.700 -0.017 0.000 0.786 230 E N -0.427 119.762 120.200 -0.018 0.000 2.160 230 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 230 E C 1.646 178.235 176.600 -0.018 0.000 0.991 230 E CA 1.160 57.550 56.400 -0.017 0.000 0.810 230 E CB -0.905 28.786 29.700 -0.014 0.000 0.742 230 E HN 0.330 nan 8.360 nan 0.000 0.466 231 D N -0.398 119.991 120.400 -0.018 0.000 2.117 231 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 231 D C 1.924 178.215 176.300 -0.015 0.000 0.987 231 D CA 0.919 54.909 54.000 -0.017 0.000 0.829 231 D CB -0.209 40.581 40.800 -0.018 0.000 0.961 231 D HN 0.091 nan 8.370 nan 0.000 0.460 232 V N 1.434 121.339 119.914 -0.015 0.000 2.453 232 V HA -0.144 3.976 4.120 -0.001 0.000 0.247 232 V C 2.550 178.633 176.094 -0.018 0.000 1.048 232 V CA 1.494 63.786 62.300 -0.013 0.000 1.049 232 V CB -0.767 31.048 31.823 -0.013 0.000 0.672 232 V HN 0.157 nan 8.190 nan 0.000 0.457 233 A N -0.346 122.461 122.820 -0.022 0.000 1.933 233 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 233 A C 2.208 179.775 177.584 -0.028 0.000 1.175 233 A CA 1.590 53.608 52.037 -0.033 0.000 0.628 233 A CB -0.374 18.605 19.000 -0.034 0.000 0.814 233 A HN 0.499 nan 8.150 nan 0.000 0.444 234 E N -0.108 120.083 120.200 -0.015 0.000 2.106 234 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 234 E C 2.321 178.940 176.600 0.031 0.000 0.984 234 E CA 1.132 57.532 56.400 -0.001 0.000 0.806 234 E CB -0.505 29.191 29.700 -0.006 0.000 0.750 234 E HN 0.589 nan 8.360 nan 0.000 0.458 235 A N 0.938 123.775 122.820 0.028 0.000 1.930 235 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 235 A C 2.594 180.213 177.584 0.059 0.000 1.175 235 A CA 1.209 53.290 52.037 0.073 0.000 0.627 235 A CB -0.587 18.439 19.000 0.043 0.000 0.815 235 A HN 0.128 nan 8.150 nan 0.000 0.443 236 V N 0.596 120.500 119.914 -0.017 0.000 2.343 236 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 236 V C 2.429 178.455 176.094 -0.113 0.000 1.051 236 V CA 1.730 63.974 62.300 -0.092 0.000 1.036 236 V CB -0.622 31.133 31.823 -0.113 0.000 0.654 236 V HN 0.511 nan 8.190 nan 0.000 0.451 237 I N -0.490 120.046 120.570 -0.056 0.000 2.226 237 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 237 I C 2.397 178.520 176.117 0.009 0.000 1.100 237 I CA 1.878 63.152 61.300 -0.043 0.000 1.374 237 I CB -1.378 36.612 38.000 -0.017 0.000 1.057 237 I HN 0.453 nan 8.210 nan 0.000 0.413 238 Y N 1.964 122.236 120.300 -0.046 0.000 2.128 238 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 238 Y C 2.565 178.456 175.900 -0.016 0.000 1.154 238 Y CA 1.646 59.733 58.100 -0.022 0.000 1.149 238 Y CB -0.785 37.663 38.460 -0.021 0.000 0.976 238 Y HN -0.079 nan 8.280 nan 0.000 0.505 239 V N 0.846 120.583 119.914 -0.296 0.000 2.255 239 V HA -0.353 3.767 4.120 -0.001 0.000 0.247 239 V C 2.599 178.540 176.094 -0.256 0.000 1.051 239 V CA 2.278 64.360 62.300 -0.363 0.000 1.018 239 V CB -0.899 30.788 31.823 -0.228 0.000 0.641 239 V HN 0.486 nan 8.190 nan 0.000 0.445 240 L N -0.207 120.866 121.223 -0.250 0.000 2.141 240 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 240 L C 2.448 179.416 176.870 0.163 0.000 1.094 240 L CA 1.452 56.204 54.840 -0.147 0.000 0.763 240 L CB -0.553 41.244 42.059 -0.437 0.000 0.908 240 L HN 0.290 nan 8.230 nan 0.000 0.437 241 S N -0.918 114.802 115.700 0.033 0.000 2.515 241 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 241 S C 1.017 175.628 174.600 0.018 0.000 0.987 241 S CA 0.721 58.971 58.200 0.083 0.000 0.936 241 S CB -0.541 62.695 63.200 0.060 0.000 0.766 241 S HN 0.598 nan 8.310 nan 0.000 0.528 242 T N 1.744 116.243 114.554 -0.092 0.000 2.919 242 T HA 0.287 4.636 4.350 -0.001 0.000 0.302 242 T C -2.767 171.894 174.700 -0.064 0.000 1.031 242 T CA -1.823 60.195 62.100 -0.136 0.000 1.127 242 T CB 0.148 68.863 68.868 -0.254 0.000 0.952 242 T HN -0.112 nan 8.240 nan 0.000 0.540 243 P HA 0.067 nan 4.420 nan 0.000 0.266 243 P C 0.845 178.050 177.300 -0.159 0.000 1.180 243 P CA 0.182 63.214 63.100 -0.114 0.000 0.765 243 P CB 0.150 31.768 31.700 -0.137 0.000 0.806 244 A N 3.407 126.185 122.820 -0.070 0.000 2.024 244 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 244 A C 1.710 179.250 177.584 -0.074 0.000 1.164 244 A CA 1.716 53.720 52.037 -0.056 0.000 0.643 244 A CB -1.356 17.608 19.000 -0.061 0.000 0.806 244 A HN 0.799 nan 8.150 nan 0.000 0.451 245 H N -1.489 117.538 119.070 -0.072 0.000 2.547 245 H HA 0.300 4.855 4.556 -0.001 0.000 0.266 245 H C 0.159 175.465 175.328 -0.035 0.000 0.988 245 H CA 0.019 56.020 56.048 -0.077 0.000 1.147 245 H CB -0.438 29.276 29.762 -0.080 0.000 1.365 245 H HN 0.417 nan 8.280 nan 0.000 0.589 246 I N 1.913 122.226 120.570 -0.429 0.000 2.359 246 I HA 0.153 4.323 4.170 -0.001 0.000 0.294 246 I C -0.094 175.950 176.117 -0.121 0.000 0.987 246 I CA -0.585 60.557 61.300 -0.265 0.000 1.225 246 I CB 2.054 39.870 38.000 -0.307 0.000 1.366 246 I HN 0.062 nan 8.210 nan 0.000 0.466 247 Q N 6.735 126.499 119.800 -0.060 0.000 2.413 247 Q HA 0.359 4.699 4.340 -0.001 0.000 0.258 247 Q C -0.981 175.015 176.000 -0.006 0.000 1.037 247 Q CA -0.807 54.973 55.803 -0.039 0.000 0.764 247 Q CB 0.961 29.680 28.738 -0.031 0.000 1.217 247 Q HN 0.480 nan 8.270 nan 0.000 0.490 248 I N 3.745 124.323 120.570 0.014 0.000 2.587 248 I HA 0.014 4.184 4.170 -0.001 0.000 0.284 248 I C 1.332 177.479 176.117 0.050 0.000 1.134 248 I CA 0.687 62.008 61.300 0.036 0.000 1.410 248 I CB 0.542 38.563 38.000 0.035 0.000 1.392 248 I HN 0.902 nan 8.210 nan 0.000 0.545 249 G N 4.961 113.783 108.800 0.037 0.000 2.459 249 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.213 249 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.213 249 G C 0.195 175.117 174.900 0.035 0.000 1.155 249 G CA 0.415 45.534 45.100 0.031 0.000 0.811 249 G HN 0.599 nan 8.290 nan 0.000 0.534 250 D N -1.251 119.166 120.400 0.029 0.000 2.769 250 D HA 0.362 5.002 4.640 -0.001 0.000 0.219 250 D C -1.433 174.878 176.300 0.018 0.000 1.245 250 D CA -0.566 53.446 54.000 0.021 0.000 0.801 250 D CB 1.598 42.390 40.800 -0.013 0.000 1.598 250 D HN -0.029 nan 8.370 nan 0.000 0.485 251 I N 2.820 123.405 120.570 0.025 0.000 2.411 251 I HA 0.239 4.409 4.170 -0.001 0.000 0.284 251 I C -0.170 175.943 176.117 -0.008 0.000 1.012 251 I CA -0.590 60.722 61.300 0.020 0.000 1.119 251 I CB 1.722 39.755 38.000 0.056 0.000 1.261 251 I HN 0.120 nan 8.210 nan 0.000 0.448 252 Q N 7.938 127.710 119.800 -0.046 0.000 2.274 252 Q HA 0.653 4.993 4.340 -0.001 0.000 0.256 252 Q C -0.620 175.361 176.000 -0.032 0.000 0.927 252 Q CA -0.364 55.405 55.803 -0.056 0.000 0.939 252 Q CB 2.025 30.686 28.738 -0.130 0.000 1.201 252 Q HN 0.583 nan 8.270 nan 0.000 0.426 253 M N 0.660 120.253 119.600 -0.013 0.000 2.433 253 M HA 0.684 5.163 4.480 -0.001 0.000 0.290 253 M C -1.427 174.872 176.300 -0.002 0.000 1.173 253 M CA -0.869 54.423 55.300 -0.012 0.000 0.905 253 M CB 2.508 35.101 32.600 -0.012 0.000 1.692 253 M HN 0.396 nan 8.290 nan 0.000 0.462 254 R N 0.962 121.460 120.500 -0.003 0.000 2.836 254 R HA 0.769 5.108 4.340 -0.001 0.000 0.269 254 R C -2.889 173.413 176.300 0.004 0.000 1.010 254 R CA -1.669 54.435 56.100 0.006 0.000 0.930 254 R CB 1.737 32.043 30.300 0.009 0.000 1.218 254 R HN 0.442 nan 8.270 nan 0.000 0.473 255 P HA 0.036 nan 4.420 nan 0.000 0.268 255 P C -0.647 176.658 177.300 0.008 0.000 1.205 255 P CA -0.081 63.026 63.100 0.011 0.000 0.771 255 P CB 0.403 32.117 31.700 0.023 0.000 0.858 256 T N 2.139 116.695 114.554 0.004 0.000 2.902 256 T HA 0.314 4.663 4.350 -0.001 0.000 0.301 256 T C 1.446 176.150 174.700 0.006 0.000 1.012 256 T CA 1.325 63.426 62.100 0.002 0.000 1.151 256 T CB -0.270 68.597 68.868 -0.002 0.000 0.946 256 T HN 0.824 nan 8.240 nan 0.000 0.542 257 G N 2.751 111.554 108.800 0.005 0.000 2.162 257 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 257 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 257 G C 0.455 175.361 174.900 0.011 0.000 0.976 257 G CA 0.354 45.458 45.100 0.007 0.000 0.655 257 G HN 1.143 nan 8.290 nan 0.000 0.533 258 S N 0.000 115.708 115.700 0.014 0.000 2.498 258 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 258 S CA 0.000 58.211 58.200 0.018 0.000 1.107 258 S CB 0.000 63.214 63.200 0.023 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517