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 1vs1_1_D DATA FIRST_RESID 6 DATA SEQUENCE PVAGFKGVKL ALKSEERRET VVEVEGVRIG GGSKAVIAGP CSVESWEQVR DATA SEQUENCE EAALAVKEAG AHMLRGGAFK PRTSPYSFQG LGLEGLKLLR RAGDEAGLPV DATA SEQUENCE VTEVLDPRHV ETVSRYADML QIGARNMQNF PLLREVGRSG KPVLLKRGFG DATA SEQUENCE NTVEELLAAA EYILLEGNWQ VVLVERGIRT FEPSTRFTLD VAAVAVLKEA DATA SEQUENCE THLPVIVDPS HPAGRRSLVP ALAKAGLAAG ADGLIVEVHP NPEEALSDAK DATA SEQUENCE QQLTPGEFAR LMGELRWHRL L 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.282 177.300 -0.030 0.000 1.155 6 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 6 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 7 V N 1.438 121.334 119.914 -0.029 0.000 2.153 7 V HA 0.651 4.819 4.120 0.079 0.000 0.250 7 V C 0.796 176.856 176.094 -0.057 0.000 1.334 7 V CA 0.041 62.321 62.300 -0.034 0.000 1.249 7 V CB -0.396 31.415 31.823 -0.021 0.000 1.371 7 V HN 0.357 nan 8.190 nan 0.000 0.498 8 A N 2.955 125.728 122.820 -0.078 0.000 2.298 8 A HA 0.990 5.357 4.320 0.079 0.000 0.302 8 A C 0.995 178.460 177.584 -0.199 0.000 1.177 8 A CA 0.282 52.239 52.037 -0.135 0.000 0.912 8 A CB 0.611 19.537 19.000 -0.123 0.000 1.331 8 A HN 1.644 nan 8.150 nan 0.000 0.504 9 G N -1.602 106.976 108.800 -0.370 0.000 2.496 9 G HA2 0.032 4.039 3.960 0.079 0.000 0.243 9 G HA3 0.032 4.039 3.960 0.079 0.000 0.243 9 G C -0.517 173.861 174.900 -0.871 0.000 1.176 9 G CA 0.183 44.919 45.100 -0.607 0.000 0.940 9 G HN 1.286 nan 8.290 nan 0.000 0.573 10 F N 1.434 121.392 119.950 0.012 0.000 2.547 10 F HA 0.659 5.234 4.527 0.080 0.000 0.316 10 F C 0.425 176.230 175.800 0.008 0.000 1.121 10 F CA -0.757 57.249 58.000 0.011 0.000 0.911 10 F CB 2.393 41.400 39.000 0.010 0.000 1.179 10 F HN 0.418 nan 8.300 nan 0.000 0.443 11 K N 0.765 121.266 120.400 0.168 0.000 2.164 11 K HA 0.657 5.024 4.320 0.079 0.000 0.258 11 K C 0.631 177.276 176.600 0.075 0.000 0.951 11 K CA -0.484 55.856 56.287 0.089 0.000 0.844 11 K CB 1.758 34.289 32.500 0.052 0.000 1.099 11 K HN 0.886 nan 8.250 nan 0.000 0.435 12 G N 0.192 109.016 108.800 0.039 0.000 2.141 12 G HA2 -0.232 3.775 3.960 0.079 0.000 0.242 12 G HA3 -0.232 3.775 3.960 0.079 0.000 0.242 12 G C -0.138 174.759 174.900 -0.004 0.000 0.982 12 G CA 0.226 45.329 45.100 0.005 0.000 0.662 12 G HN 0.587 nan 8.290 nan 0.000 0.527 13 V N -2.961 116.971 119.914 0.029 0.000 2.789 13 V HA 0.991 5.158 4.120 0.079 0.000 0.311 13 V C 0.165 176.286 176.094 0.045 0.000 1.073 13 V CA 0.103 62.417 62.300 0.024 0.000 0.921 13 V CB 1.900 33.745 31.823 0.037 0.000 1.009 13 V HN 0.591 nan 8.190 nan 0.000 0.426 14 K N 3.395 123.820 120.400 0.043 0.000 2.890 14 K HA 0.448 4.815 4.320 0.079 0.000 0.202 14 K C 1.247 177.921 176.600 0.124 0.000 1.592 14 K CA 0.714 57.044 56.287 0.072 0.000 1.197 14 K CB -0.489 32.038 32.500 0.046 0.000 1.913 14 K HN 0.525 nan 8.250 nan 0.000 0.550 15 L N 1.384 122.680 121.223 0.123 0.000 2.083 15 L HA 0.032 4.419 4.340 0.079 0.000 0.209 15 L C 2.365 179.448 176.870 0.356 0.000 1.083 15 L CA 1.576 56.560 54.840 0.241 0.000 0.752 15 L CB -0.568 41.544 42.059 0.087 0.000 0.899 15 L HN 0.407 nan 8.230 nan 0.000 0.433 16 A N -0.306 122.605 122.820 0.153 0.000 2.119 16 A HA 0.119 4.486 4.320 0.079 0.000 0.216 16 A C 1.204 178.804 177.584 0.026 0.000 1.152 16 A CA 0.168 52.230 52.037 0.043 0.000 0.708 16 A CB -0.320 18.626 19.000 -0.090 0.000 0.805 16 A HN 0.232 nan 8.150 nan 0.000 0.460 17 L N 0.601 121.919 121.223 0.158 0.000 2.397 17 L HA 0.144 4.531 4.340 0.079 0.000 0.271 17 L C 0.408 177.456 176.870 0.296 0.000 1.148 17 L CA -0.436 54.506 54.840 0.169 0.000 0.825 17 L CB 0.571 42.724 42.059 0.158 0.000 1.117 17 L HN 0.188 nan 8.230 nan 0.000 0.456 18 K N 1.525 122.066 120.400 0.236 0.000 2.485 18 K HA 0.113 4.480 4.320 0.079 0.000 0.277 18 K C 0.123 176.819 176.600 0.160 0.000 0.990 18 K CA 0.135 56.564 56.287 0.237 0.000 0.994 18 K CB 0.676 33.267 32.500 0.151 0.000 0.906 18 K HN 0.805 nan 8.250 nan 0.000 0.488 19 S N -0.032 115.735 115.700 0.112 0.000 2.794 19 S HA 0.138 4.655 4.470 0.079 0.000 0.299 19 S C 0.913 175.527 174.600 0.023 0.000 1.179 19 S CA -0.894 57.340 58.200 0.057 0.000 0.838 19 S CB 1.439 64.666 63.200 0.045 0.000 1.206 19 S HN 0.753 nan 8.310 nan 0.000 0.523 20 E N 0.822 121.027 120.200 0.007 0.000 2.047 20 E HA -0.191 4.206 4.350 0.079 0.000 0.191 20 E C 1.645 178.229 176.600 -0.027 0.000 0.987 20 E CA 1.675 58.072 56.400 -0.005 0.000 0.799 20 E CB -0.302 29.395 29.700 -0.006 0.000 0.752 20 E HN 0.814 nan 8.360 nan 0.000 0.449 21 E N -0.252 119.922 120.200 -0.044 0.000 2.347 21 E HA -0.119 4.278 4.350 0.079 0.000 0.196 21 E C 0.733 177.261 176.600 -0.120 0.000 1.008 21 E CA 0.511 56.864 56.400 -0.078 0.000 0.852 21 E CB 0.123 29.770 29.700 -0.088 0.000 0.783 21 E HN -0.129 nan 8.360 nan 0.000 0.505 22 R N 0.465 120.893 120.500 -0.121 0.000 2.545 22 R HA 0.265 4.652 4.340 0.079 0.000 0.289 22 R C -0.009 176.249 176.300 -0.070 0.000 1.327 22 R CA -0.343 55.641 56.100 -0.193 0.000 1.040 22 R CB 0.501 30.546 30.300 -0.425 0.000 1.176 22 R HN -0.084 nan 8.270 nan 0.000 0.518 23 R N 1.068 121.562 120.500 -0.009 0.000 2.167 23 R HA 0.161 4.548 4.340 0.079 0.000 0.201 23 R C -0.310 176.059 176.300 0.115 0.000 1.024 23 R CA 0.486 56.623 56.100 0.062 0.000 1.053 23 R CB 0.720 31.039 30.300 0.031 0.000 0.987 23 R HN 0.593 nan 8.270 nan 0.000 0.493 24 E N 0.895 121.150 120.200 0.093 0.000 2.287 24 E HA 0.174 4.571 4.350 0.079 0.000 0.274 24 E C -1.537 175.126 176.600 0.106 0.000 0.896 24 E CA -0.260 56.207 56.400 0.111 0.000 0.788 24 E CB 1.853 31.591 29.700 0.062 0.000 1.244 24 E HN -0.213 nan 8.360 nan 0.000 0.408 25 T N 2.865 117.525 114.554 0.178 0.000 2.799 25 T HA 0.337 4.735 4.350 0.079 0.000 0.286 25 T C -0.229 174.533 174.700 0.105 0.000 0.973 25 T CA -0.438 61.758 62.100 0.161 0.000 1.035 25 T CB 1.229 70.281 68.868 0.308 0.000 0.932 25 T HN 0.311 nan 8.240 nan 0.000 0.469 26 V N 4.364 124.320 119.914 0.069 0.000 2.350 26 V HA 0.313 4.480 4.120 0.079 0.000 0.276 26 V C 0.207 176.334 176.094 0.055 0.000 1.028 26 V CA -0.801 61.528 62.300 0.048 0.000 0.860 26 V CB 1.281 33.120 31.823 0.027 0.000 0.990 26 V HN 0.668 nan 8.190 nan 0.000 0.453 27 V N 4.739 124.686 119.914 0.054 0.000 2.465 27 V HA 0.374 4.541 4.120 0.079 0.000 0.279 27 V C 0.159 176.276 176.094 0.039 0.000 1.045 27 V CA -0.251 62.083 62.300 0.057 0.000 0.938 27 V CB 1.542 33.400 31.823 0.058 0.000 0.986 27 V HN 0.954 nan 8.190 nan 0.000 0.467 28 E N 3.239 123.463 120.200 0.040 0.000 2.210 28 E HA 0.634 5.031 4.350 0.079 0.000 0.266 28 E C -1.738 174.882 176.600 0.034 0.000 0.883 28 E CA -0.528 55.890 56.400 0.031 0.000 0.761 28 E CB 2.185 31.901 29.700 0.026 0.000 1.156 28 E HN 0.455 nan 8.360 nan 0.000 0.412 29 V N 5.215 125.149 119.914 0.033 0.000 2.357 29 V HA 0.153 4.320 4.120 0.079 0.000 0.281 29 V C -0.527 175.591 176.094 0.039 0.000 1.015 29 V CA -0.724 61.598 62.300 0.037 0.000 0.827 29 V CB 1.296 33.144 31.823 0.041 0.000 1.018 29 V HN 0.824 nan 8.190 nan 0.000 0.432 30 E N 3.921 124.142 120.200 0.036 0.000 2.199 30 E HA -0.298 4.099 4.350 0.079 0.000 0.208 30 E C 1.359 177.982 176.600 0.037 0.000 1.310 30 E CA 1.164 57.586 56.400 0.035 0.000 0.709 30 E CB -1.269 28.455 29.700 0.039 0.000 1.127 30 E HN 1.505 nan 8.360 nan 0.000 0.354 31 G N -1.903 106.917 108.800 0.032 0.000 2.299 31 G HA2 -0.374 3.633 3.960 0.079 0.000 0.237 31 G HA3 -0.374 3.633 3.960 0.079 0.000 0.237 31 G C 0.439 175.357 174.900 0.030 0.000 1.027 31 G CA 0.028 45.146 45.100 0.031 0.000 0.619 31 G HN 0.412 nan 8.290 nan 0.000 0.513 32 V N 3.618 123.553 119.914 0.035 0.000 2.508 32 V HA 0.440 4.607 4.120 0.079 0.000 0.281 32 V C 0.742 176.836 176.094 -0.000 0.000 1.041 32 V CA -0.208 62.105 62.300 0.021 0.000 1.016 32 V CB 1.095 32.946 31.823 0.048 0.000 0.984 32 V HN 0.384 nan 8.190 nan 0.000 0.478 33 R N 5.765 126.247 120.500 -0.030 0.000 2.346 33 R HA 0.652 5.039 4.340 0.079 0.000 0.311 33 R C -1.044 175.232 176.300 -0.040 0.000 0.983 33 R CA -0.549 55.537 56.100 -0.024 0.000 0.880 33 R CB 1.808 32.096 30.300 -0.020 0.000 1.100 33 R HN 0.559 nan 8.270 nan 0.000 0.453 34 I N 1.312 121.874 120.570 -0.012 0.000 2.418 34 I HA 0.484 4.701 4.170 0.079 0.000 0.287 34 I C 0.438 176.560 176.117 0.007 0.000 1.008 34 I CA -0.261 61.033 61.300 -0.010 0.000 1.104 34 I CB 2.060 40.063 38.000 0.005 0.000 1.264 34 I HN 0.849 nan 8.210 nan 0.000 0.438 35 G N 3.278 112.080 108.800 0.003 0.000 2.612 35 G HA2 0.318 4.325 3.960 0.079 0.000 0.686 35 G HA3 0.318 4.325 3.960 0.079 0.000 0.686 35 G C 0.365 175.273 174.900 0.013 0.000 1.274 35 G CA -0.272 44.837 45.100 0.017 0.000 0.849 35 G HN 1.487 nan 8.290 nan 0.000 0.595 36 G N -1.197 107.615 108.800 0.020 0.000 2.225 36 G HA2 0.358 4.365 3.960 0.079 0.000 0.267 36 G HA3 0.358 4.365 3.960 0.079 0.000 0.267 36 G C 1.857 176.762 174.900 0.009 0.000 1.024 36 G CA 1.212 46.322 45.100 0.017 0.000 0.784 36 G HN 3.139 nan 8.290 nan 0.000 0.507 37 G N -2.327 106.477 108.800 0.007 0.000 2.259 37 G HA2 -0.020 3.987 3.960 0.079 0.000 0.217 37 G HA3 -0.020 3.987 3.960 0.079 0.000 0.217 37 G C 0.532 175.429 174.900 -0.005 0.000 1.001 37 G CA 0.398 45.499 45.100 0.003 0.000 0.627 37 G HN 1.809 nan 8.290 nan 0.000 0.501 38 S N 1.893 117.584 115.700 -0.014 0.000 2.523 38 S HA 0.571 5.088 4.470 0.079 0.000 0.275 38 S C -0.012 174.558 174.600 -0.049 0.000 1.281 38 S CA -0.078 58.099 58.200 -0.039 0.000 1.050 38 S CB 1.520 64.691 63.200 -0.049 0.000 0.937 38 S HN 0.457 nan 8.310 nan 0.000 0.492 39 K N 1.654 122.009 120.400 -0.075 0.000 2.292 39 K HA 0.649 5.016 4.320 0.079 0.000 0.257 39 K C -0.880 175.621 176.600 -0.166 0.000 0.940 39 K CA -0.630 55.620 56.287 -0.061 0.000 0.811 39 K CB 2.062 34.563 32.500 0.001 0.000 1.120 39 K HN 0.636 nan 8.250 nan 0.000 0.428 40 A N 2.590 125.356 122.820 -0.090 0.000 2.318 40 A HA 0.484 4.851 4.320 0.079 0.000 0.317 40 A C -0.541 177.157 177.584 0.190 0.000 1.159 40 A CA -0.705 51.298 52.037 -0.056 0.000 0.799 40 A CB 0.933 19.915 19.000 -0.030 0.000 1.194 40 A HN 0.430 nan 8.150 nan 0.000 0.479 41 V N 4.558 124.754 119.914 0.470 0.000 2.383 41 V HA 0.314 4.481 4.120 0.079 0.000 0.275 41 V C -0.044 176.200 176.094 0.250 0.000 1.036 41 V CA -0.040 62.454 62.300 0.323 0.000 0.889 41 V CB 0.769 32.792 31.823 0.333 0.000 0.985 41 V HN 0.722 nan 8.190 nan 0.000 0.459 42 I N 4.294 124.955 120.570 0.153 0.000 2.392 42 I HA 0.838 5.055 4.170 0.079 0.000 0.295 42 I C 0.263 176.386 176.117 0.012 0.000 0.985 42 I CA -0.275 61.075 61.300 0.084 0.000 1.221 42 I CB 1.737 39.777 38.000 0.066 0.000 1.366 42 I HN 0.716 nan 8.210 nan 0.000 0.467 43 A N 4.023 126.801 122.820 -0.070 0.000 2.604 43 A HA 0.964 5.331 4.320 0.079 0.000 0.295 43 A C -0.507 176.951 177.584 -0.209 0.000 1.067 43 A CA -0.092 51.800 52.037 -0.241 0.000 0.683 43 A CB 1.861 20.462 19.000 -0.666 0.000 1.281 43 A HN 1.067 nan 8.150 nan 0.000 0.407 44 G N -0.003 108.663 108.800 -0.224 0.000 2.368 44 G HA2 0.490 4.497 3.960 0.079 0.000 0.302 44 G HA3 0.490 4.497 3.960 0.079 0.000 0.302 44 G C -3.581 171.262 174.900 -0.094 0.000 1.329 44 G CA -0.102 44.908 45.100 -0.151 0.000 0.935 44 G HN 0.768 nan 8.290 nan 0.000 0.590 45 P HA 0.246 nan 4.420 nan 0.000 0.274 45 P C 1.377 178.708 177.300 0.052 0.000 1.237 45 P CA 0.141 63.247 63.100 0.011 0.000 0.793 45 P CB 1.499 33.190 31.700 -0.014 0.000 0.977 46 C N 1.909 121.264 119.300 0.091 0.000 2.388 46 C HA -0.072 4.436 4.460 0.079 0.000 0.277 46 C C 1.360 176.422 174.990 0.120 0.000 1.210 46 C CA 1.896 60.977 59.018 0.106 0.000 1.743 46 C CB -1.358 26.443 27.740 0.101 0.000 2.047 46 C HN 0.780 nan 8.230 nan 0.000 0.458 47 S N -0.597 115.194 115.700 0.152 0.000 2.542 47 S HA 0.649 5.166 4.470 0.079 0.000 0.293 47 S C -1.009 173.678 174.600 0.145 0.000 1.089 47 S CA -0.681 57.619 58.200 0.168 0.000 0.961 47 S CB 1.567 64.947 63.200 0.299 0.000 1.062 47 S HN 0.285 nan 8.310 nan 0.000 0.483 48 V N 2.964 122.939 119.914 0.102 0.000 2.479 48 V HA 0.188 4.355 4.120 0.079 0.000 0.281 48 V C 0.792 176.961 176.094 0.126 0.000 1.031 48 V CA 0.383 62.723 62.300 0.066 0.000 1.038 48 V CB 0.325 32.163 31.823 0.026 0.000 0.981 48 V HN 1.088 nan 8.190 nan 0.000 0.478 49 E N 2.443 122.681 120.200 0.065 0.000 2.332 49 E HA 0.167 4.564 4.350 0.079 0.000 0.202 49 E C 0.448 177.058 176.600 0.016 0.000 0.877 49 E CA 0.560 56.981 56.400 0.035 0.000 0.979 49 E CB 0.908 30.600 29.700 -0.013 0.000 0.969 49 E HN 0.800 nan 8.360 nan 0.000 0.495 50 S N -1.609 114.098 115.700 0.011 0.000 2.587 50 S HA 0.053 4.570 4.470 0.079 0.000 0.269 50 S C -0.314 174.327 174.600 0.067 0.000 1.154 50 S CA -0.979 57.246 58.200 0.042 0.000 0.824 50 S CB 0.059 63.267 63.200 0.013 0.000 1.118 50 S HN 0.359 nan 8.310 nan 0.000 0.462 51 W N 1.570 122.846 121.300 -0.039 0.000 2.335 51 W HA -0.185 4.519 4.660 0.073 0.000 0.311 51 W C 1.102 177.596 176.519 -0.042 0.000 1.213 51 W CA 2.493 59.815 57.345 -0.039 0.000 1.274 51 W CB -0.397 29.045 29.460 -0.031 0.000 1.148 51 W HN 0.916 nan 8.180 nan 0.000 0.498 52 E N 0.307 120.322 120.200 -0.308 0.000 2.058 52 E HA -0.311 4.086 4.350 0.079 0.000 0.194 52 E C 2.193 178.562 176.600 -0.385 0.000 0.997 52 E CA 2.026 58.183 56.400 -0.406 0.000 0.801 52 E CB -1.059 28.549 29.700 -0.155 0.000 0.746 52 E HN 0.338 nan 8.360 nan 0.000 0.450 53 Q N 0.714 120.356 119.800 -0.263 0.000 1.993 53 Q HA -0.151 4.236 4.340 0.079 0.000 0.202 53 Q C 2.318 178.123 176.000 -0.324 0.000 0.984 53 Q CA 1.705 57.345 55.803 -0.272 0.000 0.837 53 Q CB -0.487 28.122 28.738 -0.215 0.000 0.902 53 Q HN 0.305 nan 8.270 nan 0.000 0.423 54 V N 1.579 121.322 119.914 -0.285 0.000 2.407 54 V HA -0.237 3.930 4.120 0.079 0.000 0.248 54 V C 2.812 178.693 176.094 -0.354 0.000 1.055 54 V CA 2.211 64.362 62.300 -0.249 0.000 1.049 54 V CB -0.593 31.165 31.823 -0.109 0.000 0.662 54 V HN 0.428 nan 8.190 nan 0.000 0.455 55 R N -0.027 120.079 120.500 -0.657 0.000 2.080 55 R HA -0.245 4.142 4.340 0.079 0.000 0.236 55 R C 2.392 178.444 176.300 -0.414 0.000 1.137 55 R CA 2.416 58.050 56.100 -0.777 0.000 0.943 55 R CB -0.564 28.858 30.300 -1.464 0.000 0.846 55 R HN 0.697 nan 8.270 nan 0.000 0.431 56 E N -0.267 119.711 120.200 -0.370 0.000 2.110 56 E HA -0.201 4.196 4.350 0.079 0.000 0.193 56 E C 1.782 178.268 176.600 -0.190 0.000 0.988 56 E CA 1.183 57.442 56.400 -0.235 0.000 0.804 56 E CB -0.104 29.473 29.700 -0.205 0.000 0.745 56 E HN 0.516 nan 8.360 nan 0.000 0.458 57 A N 1.351 124.037 122.820 -0.224 0.000 1.877 57 A HA -0.117 4.250 4.320 0.079 0.000 0.216 57 A C 2.443 179.939 177.584 -0.146 0.000 1.186 57 A CA 1.916 53.839 52.037 -0.190 0.000 0.620 57 A CB -0.914 17.951 19.000 -0.226 0.000 0.822 57 A HN 0.417 nan 8.150 nan 0.000 0.443 58 A N -0.242 122.491 122.820 -0.146 0.000 1.883 58 A HA -0.110 4.257 4.320 0.079 0.000 0.217 58 A C 2.195 179.740 177.584 -0.064 0.000 1.186 58 A CA 1.698 53.679 52.037 -0.094 0.000 0.624 58 A CB -0.692 18.262 19.000 -0.077 0.000 0.822 58 A HN 0.490 nan 8.150 nan 0.000 0.444 59 L N -1.014 120.162 121.223 -0.079 0.000 2.093 59 L HA -0.143 4.244 4.340 0.079 0.000 0.208 59 L C 3.089 179.946 176.870 -0.023 0.000 1.085 59 L CA 0.936 55.749 54.840 -0.046 0.000 0.755 59 L CB -0.584 41.440 42.059 -0.059 0.000 0.904 59 L HN 0.434 nan 8.230 nan 0.000 0.435 60 A N 0.316 123.117 122.820 -0.032 0.000 1.877 60 A HA -0.173 4.194 4.320 0.079 0.000 0.216 60 A C 2.362 179.992 177.584 0.076 0.000 1.186 60 A CA 2.030 54.074 52.037 0.012 0.000 0.620 60 A CB -0.971 18.027 19.000 -0.002 0.000 0.822 60 A HN 0.306 nan 8.150 nan 0.000 0.443 61 V N -1.706 118.232 119.914 0.039 0.000 2.427 61 V HA -0.163 4.004 4.120 0.079 0.000 0.248 61 V C 2.240 178.423 176.094 0.149 0.000 1.051 61 V CA 2.623 64.995 62.300 0.120 0.000 1.048 61 V CB -0.885 30.852 31.823 -0.144 0.000 0.666 61 V HN 0.397 nan 8.190 nan 0.000 0.456 62 K N 1.525 121.956 120.400 0.052 0.000 2.009 62 K HA -0.231 4.136 4.320 0.079 0.000 0.210 62 K C 2.170 178.787 176.600 0.028 0.000 1.049 62 K CA 2.322 58.627 56.287 0.030 0.000 0.929 62 K CB -0.727 31.782 32.500 0.015 0.000 0.714 62 K HN 0.615 nan 8.250 nan 0.000 0.440 63 E N -0.538 119.681 120.200 0.032 0.000 2.209 63 E HA -0.087 4.310 4.350 0.079 0.000 0.196 63 E C 1.341 177.949 176.600 0.014 0.000 0.993 63 E CA 1.361 57.773 56.400 0.020 0.000 0.819 63 E CB -0.247 29.463 29.700 0.017 0.000 0.745 63 E HN 0.391 nan 8.360 nan 0.000 0.477 64 A N -0.928 121.922 122.820 0.051 0.000 2.178 64 A HA 0.386 4.753 4.320 0.079 0.000 0.211 64 A C 1.677 179.208 177.584 -0.089 0.000 1.157 64 A CA 0.781 52.800 52.037 -0.030 0.000 0.780 64 A CB -0.205 18.777 19.000 -0.029 0.000 0.828 64 A HN 0.470 nan 8.150 nan 0.000 0.476 65 G N -2.078 106.703 108.800 -0.031 0.000 2.143 65 G HA2 0.200 4.207 3.960 0.079 0.000 0.175 65 G HA3 0.200 4.207 3.960 0.079 0.000 0.175 65 G C 0.340 175.108 174.900 -0.221 0.000 1.004 65 G CA 0.096 45.126 45.100 -0.117 0.000 0.671 65 G HN 1.400 nan 8.290 nan 0.000 0.512 66 A N -0.176 122.631 122.820 -0.022 0.000 2.366 66 A HA 0.653 5.021 4.320 0.079 0.000 0.249 66 A C 1.099 178.539 177.584 -0.240 0.000 1.084 66 A CA 0.546 52.553 52.037 -0.049 0.000 0.794 66 A CB 0.229 19.331 19.000 0.170 0.000 1.034 66 A HN 0.448 nan 8.150 nan 0.000 0.491 67 H N 0.672 119.803 119.070 0.102 0.000 2.557 67 H HA 0.273 4.876 4.556 0.078 0.000 0.281 67 H C 0.042 175.404 175.328 0.057 0.000 0.990 67 H CA 0.840 56.930 56.048 0.070 0.000 1.278 67 H CB 0.239 30.040 29.762 0.064 0.000 1.451 67 H HN 0.603 nan 8.280 nan 0.000 0.516 68 M N 0.741 120.434 119.600 0.155 0.000 2.631 68 M HA 0.305 4.832 4.480 0.079 0.000 0.288 68 M C -1.447 174.882 176.300 0.048 0.000 1.260 68 M CA -1.128 54.230 55.300 0.095 0.000 0.842 68 M CB 3.461 36.117 32.600 0.094 0.000 1.743 68 M HN -0.112 nan 8.290 nan 0.000 0.461 69 L N 2.428 123.671 121.223 0.034 0.000 2.296 69 L HA 0.617 5.004 4.340 0.079 0.000 0.286 69 L C -0.521 176.356 176.870 0.011 0.000 1.023 69 L CA -0.064 54.780 54.840 0.006 0.000 0.812 69 L CB 1.040 43.104 42.059 0.008 0.000 1.223 69 L HN 0.718 nan 8.230 nan 0.000 0.421 70 R N 3.328 123.823 120.500 -0.008 0.000 2.668 70 R HA 0.991 5.378 4.340 0.079 0.000 0.279 70 R C -0.666 175.635 176.300 0.002 0.000 0.976 70 R CA -0.652 55.453 56.100 0.007 0.000 0.978 70 R CB 1.706 32.013 30.300 0.012 0.000 1.133 70 R HN 0.797 nan 8.270 nan 0.000 0.484 71 G N 0.109 108.922 108.800 0.021 0.000 2.658 71 G HA2 0.438 4.445 3.960 0.079 0.000 0.301 71 G HA3 0.438 4.445 3.960 0.079 0.000 0.301 71 G C -1.229 173.690 174.900 0.031 0.000 1.481 71 G CA -0.599 44.514 45.100 0.022 0.000 0.931 71 G HN 0.757 nan 8.290 nan 0.000 0.573 72 G N -0.431 108.392 108.800 0.039 0.000 2.356 72 G HA2 0.676 4.683 3.960 0.079 0.000 0.298 72 G HA3 0.676 4.683 3.960 0.079 0.000 0.298 72 G C 0.703 175.580 174.900 -0.038 0.000 1.145 72 G CA 0.590 45.705 45.100 0.024 0.000 0.850 72 G HN 1.502 nan 8.290 nan 0.000 0.487 73 A N 2.056 124.813 122.820 -0.106 0.000 2.026 73 A HA 0.546 4.913 4.320 0.079 0.000 0.201 73 A C 0.129 177.370 177.584 -0.572 0.000 1.318 73 A CA 0.191 52.029 52.037 -0.332 0.000 0.857 73 A CB 0.378 19.142 19.000 -0.392 0.000 0.939 73 A HN 0.488 nan 8.150 nan 0.000 0.476 74 F N 1.760 121.662 119.950 -0.080 0.000 2.375 74 F HA 0.482 4.988 4.527 -0.034 0.000 0.361 74 F C -0.103 175.655 175.800 -0.070 0.000 1.117 74 F CA -0.812 57.142 58.000 -0.076 0.000 1.037 74 F CB 1.507 40.498 39.000 -0.014 0.000 1.192 74 F HN -0.187 nan 8.300 nan 0.000 0.452 75 K N 4.556 124.961 120.400 0.009 0.000 2.235 75 K HA 0.388 4.755 4.320 0.079 0.000 0.266 75 K C -2.639 173.967 176.600 0.011 0.000 0.980 75 K CA -2.270 54.009 56.287 -0.014 0.000 0.849 75 K CB 1.562 34.001 32.500 -0.102 0.000 1.098 75 K HN 0.198 nan 8.250 nan 0.000 0.445 76 P HA 0.203 nan 4.420 nan 0.000 0.241 76 P C -0.604 176.717 177.300 0.036 0.000 1.780 76 P CA -0.602 62.510 63.100 0.020 0.000 1.111 76 P CB 0.326 32.029 31.700 0.005 0.000 1.852 77 R N 1.547 122.061 120.500 0.024 0.000 2.340 77 R HA 0.202 4.589 4.340 0.079 0.000 0.300 77 R C 1.468 177.794 176.300 0.042 0.000 1.069 77 R CA -0.246 55.879 56.100 0.041 0.000 0.984 77 R CB -0.565 29.752 30.300 0.029 0.000 1.003 77 R HN 0.281 nan 8.270 nan 0.000 0.459 78 T N 0.861 115.457 114.554 0.069 0.000 2.653 78 T HA -0.167 4.230 4.350 0.079 0.000 0.268 78 T C 0.998 175.719 174.700 0.036 0.000 1.035 78 T CA 1.809 63.949 62.100 0.066 0.000 1.154 78 T CB 0.012 68.927 68.868 0.078 0.000 0.862 78 T HN 0.545 nan 8.240 nan 0.000 0.441 79 S N 1.061 116.783 115.700 0.037 0.000 2.489 79 S HA 0.303 4.820 4.470 0.079 0.000 0.291 79 S C -1.795 172.765 174.600 -0.067 0.000 1.151 79 S CA -1.935 56.273 58.200 0.013 0.000 1.082 79 S CB 1.616 64.874 63.200 0.097 0.000 1.019 79 S HN 0.023 nan 8.310 nan 0.000 0.492 80 P HA -0.055 nan 4.420 nan 0.000 0.228 80 P C 0.265 177.348 177.300 -0.363 0.000 1.151 80 P CA 0.935 63.835 63.100 -0.334 0.000 0.770 80 P CB -0.139 31.267 31.700 -0.490 0.000 0.786 81 Y N -0.241 120.082 120.300 0.037 0.000 2.546 81 Y HA 0.118 4.724 4.550 0.093 0.000 0.287 81 Y C 1.514 177.451 175.900 0.062 0.000 1.158 81 Y CA -0.043 58.084 58.100 0.044 0.000 1.307 81 Y CB -0.612 37.870 38.460 0.036 0.000 1.036 81 Y HN -0.116 nan 8.280 nan 0.000 0.532 82 S N 0.190 115.980 115.700 0.150 0.000 2.652 82 S HA 0.176 4.693 4.470 0.079 0.000 0.270 82 S C -0.558 174.143 174.600 0.168 0.000 1.243 82 S CA -0.801 57.494 58.200 0.159 0.000 0.999 82 S CB 0.488 63.763 63.200 0.125 0.000 0.973 82 S HN 0.184 nan 8.310 nan 0.000 0.544 83 F N 2.531 122.509 119.950 0.048 0.000 2.590 83 F HA 0.037 4.648 4.527 0.139 0.000 0.389 83 F C 1.301 177.119 175.800 0.031 0.000 1.049 83 F CA -0.019 58.001 58.000 0.034 0.000 1.199 83 F CB 0.337 39.352 39.000 0.026 0.000 1.058 83 F HN 0.470 nan 8.300 nan 0.000 0.556 84 Q N 5.037 124.561 119.800 -0.459 0.000 2.360 84 Q HA 0.265 4.652 4.340 0.079 0.000 0.202 84 Q C 1.027 176.620 176.000 -0.677 0.000 0.915 84 Q CA 0.604 56.156 55.803 -0.420 0.000 0.943 84 Q CB -0.125 28.503 28.738 -0.183 0.000 1.064 84 Q HN 1.011 nan 8.270 nan 0.000 0.511 85 G N 0.332 108.214 108.800 -1.531 0.000 2.663 85 G HA2 -0.206 3.801 3.960 0.079 0.000 0.686 85 G HA3 -0.206 3.801 3.960 0.079 0.000 0.686 85 G C -0.002 174.542 174.900 -0.593 0.000 1.288 85 G CA -0.598 43.848 45.100 -1.090 0.000 0.836 85 G HN 0.190 nan 8.290 nan 0.000 0.584 86 L N 1.852 122.910 121.223 -0.274 0.000 2.599 86 L HA 0.345 4.732 4.340 0.079 0.000 0.230 86 L C 2.287 178.960 176.870 -0.328 0.000 1.141 86 L CA 1.066 55.817 54.840 -0.148 0.000 0.877 86 L CB -1.067 40.978 42.059 -0.024 0.000 1.009 86 L HN 1.994 nan 8.230 nan 0.000 0.447 87 G N 1.044 109.445 108.800 -0.664 0.000 2.574 87 G HA2 -0.433 3.574 3.960 0.079 0.000 0.286 87 G HA3 -0.433 3.574 3.960 0.079 0.000 0.286 87 G C 0.544 174.993 174.900 -0.752 0.000 1.212 87 G CA 0.402 44.869 45.100 -1.055 0.000 0.979 87 G HN 0.169 nan 8.290 nan 0.000 0.557 88 L N 0.861 121.876 121.223 -0.347 0.000 2.043 88 L HA -0.002 4.385 4.340 0.079 0.000 0.212 88 L C 2.701 179.395 176.870 -0.294 0.000 1.075 88 L CA 3.239 57.947 54.840 -0.221 0.000 0.752 88 L CB -0.617 41.394 42.059 -0.081 0.000 0.891 88 L HN 0.814 nan 8.230 nan 0.000 0.432 89 E N -0.866 119.202 120.200 -0.221 0.000 2.097 89 E HA -0.242 4.156 4.350 0.079 0.000 0.196 89 E C 2.047 178.538 176.600 -0.181 0.000 1.000 89 E CA 1.297 57.591 56.400 -0.176 0.000 0.804 89 E CB -0.478 29.159 29.700 -0.106 0.000 0.740 89 E HN 0.660 nan 8.360 nan 0.000 0.454 90 G N 1.120 109.795 108.800 -0.208 0.000 2.408 90 G HA2 -0.215 3.792 3.960 0.079 0.000 0.217 90 G HA3 -0.215 3.792 3.960 0.079 0.000 0.217 90 G C 1.620 176.420 174.900 -0.167 0.000 1.150 90 G CA 0.531 45.535 45.100 -0.161 0.000 0.776 90 G HN 0.193 nan 8.290 nan 0.000 0.542 91 L N -0.053 121.014 121.223 -0.259 0.000 2.017 91 L HA -0.100 4.287 4.340 0.079 0.000 0.208 91 L C 3.009 179.699 176.870 -0.299 0.000 1.073 91 L CA 1.495 56.189 54.840 -0.243 0.000 0.745 91 L CB -0.354 41.528 42.059 -0.294 0.000 0.894 91 L HN 0.210 nan 8.230 nan 0.000 0.432 92 K N 0.091 120.219 120.400 -0.453 0.000 2.057 92 K HA -0.157 4.211 4.320 0.079 0.000 0.207 92 K C 2.056 178.602 176.600 -0.089 0.000 1.049 92 K CA 1.185 57.282 56.287 -0.316 0.000 0.931 92 K CB -0.205 32.118 32.500 -0.294 0.000 0.714 92 K HN 0.270 nan 8.250 nan 0.000 0.440 93 L N 0.493 121.689 121.223 -0.044 0.000 2.093 93 L HA -0.149 4.238 4.340 0.079 0.000 0.208 93 L C 2.408 179.389 176.870 0.186 0.000 1.085 93 L CA 0.408 55.317 54.840 0.116 0.000 0.755 93 L CB -0.433 41.731 42.059 0.174 0.000 0.904 93 L HN 0.126 nan 8.230 nan 0.000 0.435 94 L N 0.427 121.702 121.223 0.088 0.000 2.027 94 L HA -0.183 4.204 4.340 0.079 0.000 0.206 94 L C 2.793 179.733 176.870 0.117 0.000 1.074 94 L CA 1.590 56.484 54.840 0.089 0.000 0.745 94 L CB -0.465 41.622 42.059 0.046 0.000 0.898 94 L HN 0.108 nan 8.230 nan 0.000 0.433 95 R N -0.148 120.422 120.500 0.116 0.000 2.096 95 R HA -0.217 4.170 4.340 0.079 0.000 0.240 95 R C 2.546 178.929 176.300 0.138 0.000 1.139 95 R CA 2.130 58.317 56.100 0.145 0.000 0.952 95 R CB -0.578 29.858 30.300 0.227 0.000 0.854 95 R HN 0.375 nan 8.270 nan 0.000 0.436 96 R N -0.495 120.088 120.500 0.137 0.000 2.081 96 R HA -0.066 4.322 4.340 0.079 0.000 0.235 96 R C 2.075 178.564 176.300 0.315 0.000 1.131 96 R CA 1.490 57.670 56.100 0.134 0.000 0.960 96 R CB -0.424 29.838 30.300 -0.064 0.000 0.856 96 R HN 0.361 nan 8.270 nan 0.000 0.436 97 A N 0.181 123.272 122.820 0.452 0.000 1.940 97 A HA -0.106 4.261 4.320 0.079 0.000 0.219 97 A C 2.294 179.969 177.584 0.151 0.000 1.176 97 A CA 1.830 54.049 52.037 0.303 0.000 0.631 97 A CB -1.149 17.930 19.000 0.131 0.000 0.814 97 A HN 0.583 nan 8.150 nan 0.000 0.446 98 G N -0.274 108.603 108.800 0.129 0.000 2.404 98 G HA2 -0.213 3.794 3.960 0.079 0.000 0.215 98 G HA3 -0.213 3.794 3.960 0.079 0.000 0.215 98 G C 1.152 176.105 174.900 0.089 0.000 1.174 98 G CA 1.179 46.332 45.100 0.089 0.000 0.780 98 G HN 0.454 nan 8.290 nan 0.000 0.537 99 D N 0.352 120.814 120.400 0.103 0.000 2.097 99 D HA -0.084 4.603 4.640 0.079 0.000 0.195 99 D C 2.236 178.590 176.300 0.090 0.000 0.989 99 D CA 1.178 55.230 54.000 0.086 0.000 0.827 99 D CB -0.320 40.527 40.800 0.078 0.000 0.966 99 D HN 0.447 nan 8.370 nan 0.000 0.456 100 E N 0.123 120.400 120.200 0.129 0.000 2.085 100 E HA -0.125 4.272 4.350 0.079 0.000 0.194 100 E C 1.719 178.370 176.600 0.086 0.000 0.994 100 E CA 1.331 57.811 56.400 0.134 0.000 0.801 100 E CB -0.002 29.842 29.700 0.239 0.000 0.743 100 E HN 0.211 nan 8.360 nan 0.000 0.453 101 A N -0.619 122.243 122.820 0.070 0.000 2.238 101 A HA 0.324 4.691 4.320 0.079 0.000 0.210 101 A C 1.429 179.037 177.584 0.041 0.000 1.179 101 A CA 0.693 52.755 52.037 0.041 0.000 0.827 101 A CB -0.093 18.918 19.000 0.018 0.000 0.856 101 A HN 0.383 nan 8.150 nan 0.000 0.488 102 G N -0.607 108.223 108.800 0.050 0.000 2.291 102 G HA2 -0.166 3.841 3.960 0.079 0.000 0.271 102 G HA3 -0.166 3.841 3.960 0.079 0.000 0.271 102 G C -0.319 174.611 174.900 0.050 0.000 1.099 102 G CA 0.343 45.472 45.100 0.048 0.000 0.919 102 G HN 0.514 nan 8.290 nan 0.000 0.496 103 L N 0.373 121.628 121.223 0.053 0.000 2.409 103 L HA 0.467 4.854 4.340 0.079 0.000 0.272 103 L C -2.055 174.851 176.870 0.059 0.000 0.980 103 L CA -2.415 52.458 54.840 0.055 0.000 0.826 103 L CB 2.617 44.702 42.059 0.043 0.000 1.268 103 L HN -0.058 nan 8.230 nan 0.000 0.407 104 P HA 0.133 nan 4.420 nan 0.000 0.272 104 P C -0.953 176.383 177.300 0.060 0.000 1.230 104 P CA -0.273 62.863 63.100 0.061 0.000 0.788 104 P CB 0.910 32.646 31.700 0.060 0.000 0.949 105 V N -0.426 119.524 119.914 0.061 0.000 2.680 105 V HA 0.699 4.866 4.120 0.079 0.000 0.309 105 V C -0.573 175.556 176.094 0.059 0.000 1.052 105 V CA -1.056 61.279 62.300 0.060 0.000 0.908 105 V CB 1.917 33.782 31.823 0.069 0.000 1.001 105 V HN 0.387 nan 8.190 nan 0.000 0.431 106 V N 3.650 123.596 119.914 0.053 0.000 2.555 106 V HA 0.892 5.059 4.120 0.079 0.000 0.302 106 V C -0.229 175.897 176.094 0.053 0.000 1.038 106 V CA 0.534 62.864 62.300 0.051 0.000 0.887 106 V CB 1.969 33.817 31.823 0.042 0.000 0.991 106 V HN 1.363 nan 8.190 nan 0.000 0.434 107 T N 3.964 118.555 114.554 0.062 0.000 2.868 107 T HA 0.391 4.788 4.350 0.079 0.000 0.306 107 T C -0.997 173.749 174.700 0.077 0.000 1.224 107 T CA -0.435 61.708 62.100 0.071 0.000 1.012 107 T CB 1.774 70.694 68.868 0.087 0.000 1.221 107 T HN 0.983 nan 8.240 nan 0.000 0.499 108 E N 1.386 121.636 120.200 0.084 0.000 2.354 108 E HA 0.495 4.892 4.350 0.079 0.000 0.269 108 E C -0.916 175.751 176.600 0.112 0.000 1.036 108 E CA -0.492 55.953 56.400 0.075 0.000 0.876 108 E CB 1.028 30.766 29.700 0.064 0.000 1.009 108 E HN 0.361 nan 8.360 nan 0.000 0.416 109 V N 6.315 126.260 119.914 0.052 0.000 2.555 109 V HA 0.293 4.460 4.120 0.079 0.000 0.302 109 V C 0.080 176.158 176.094 -0.027 0.000 1.038 109 V CA -0.326 61.990 62.300 0.027 0.000 0.887 109 V CB 1.448 33.277 31.823 0.010 0.000 0.991 109 V HN 0.884 nan 8.190 nan 0.000 0.434 110 L N 3.761 124.949 121.223 -0.059 0.000 2.749 110 L HA 0.509 4.896 4.340 0.079 0.000 0.242 110 L C -0.076 176.671 176.870 -0.205 0.000 1.103 110 L CA 0.205 54.982 54.840 -0.106 0.000 0.906 110 L CB 0.751 42.775 42.059 -0.059 0.000 1.228 110 L HN 0.602 nan 8.230 nan 0.000 0.517 111 D N -0.016 120.200 120.400 -0.306 0.000 2.788 111 D HA 0.208 4.895 4.640 0.079 0.000 0.247 111 D C -2.039 174.082 176.300 -0.298 0.000 1.236 111 D CA -1.740 52.009 54.000 -0.418 0.000 0.898 111 D CB 2.591 42.871 40.800 -0.866 0.000 1.401 111 D HN -0.263 nan 8.370 nan 0.000 0.549 112 P HA -0.153 nan 4.420 nan 0.000 0.218 112 P C 0.869 178.101 177.300 -0.114 0.000 1.146 112 P CA 0.934 63.956 63.100 -0.131 0.000 0.820 112 P CB 0.364 32.001 31.700 -0.106 0.000 0.778 113 R N -1.582 118.821 120.500 -0.161 0.000 2.307 113 R HA 0.003 4.390 4.340 0.079 0.000 0.199 113 R C 1.950 178.237 176.300 -0.021 0.000 1.000 113 R CA 0.574 56.614 56.100 -0.100 0.000 1.023 113 R CB -0.639 29.593 30.300 -0.113 0.000 0.908 113 R HN 0.513 nan 8.270 nan 0.000 0.473 114 H N -1.066 117.913 119.070 -0.153 0.000 2.575 114 H HA 0.104 4.683 4.556 0.038 0.000 0.267 114 H C 1.746 177.005 175.328 -0.115 0.000 0.966 114 H CA -0.326 55.606 56.048 -0.192 0.000 1.165 114 H CB 0.744 30.272 29.762 -0.389 0.000 1.433 114 H HN -0.065 nan 8.280 nan 0.000 0.544 115 V N 1.271 121.206 119.914 0.036 0.000 2.287 115 V HA -0.297 3.870 4.120 0.079 0.000 0.248 115 V C 2.389 178.500 176.094 0.027 0.000 1.053 115 V CA 2.288 64.599 62.300 0.017 0.000 1.027 115 V CB -0.275 31.543 31.823 -0.009 0.000 0.646 115 V HN 0.529 nan 8.190 nan 0.000 0.447 116 E N -0.328 119.886 120.200 0.024 0.000 2.072 116 E HA -0.208 4.189 4.350 0.079 0.000 0.191 116 E C 2.185 178.803 176.600 0.030 0.000 0.985 116 E CA 1.815 58.226 56.400 0.018 0.000 0.801 116 E CB -0.157 29.550 29.700 0.012 0.000 0.750 116 E HN 0.623 nan 8.360 nan 0.000 0.452 117 T N 0.502 115.090 114.554 0.057 0.000 2.746 117 T HA -0.119 4.278 4.350 0.079 0.000 0.267 117 T C 1.924 176.733 174.700 0.181 0.000 1.039 117 T CA 1.379 63.544 62.100 0.108 0.000 1.142 117 T CB -0.152 68.780 68.868 0.107 0.000 0.866 117 T HN 0.042 nan 8.240 nan 0.000 0.444 118 V N 1.570 121.570 119.914 0.143 0.000 2.427 118 V HA -0.134 4.033 4.120 0.079 0.000 0.248 118 V C 2.663 178.840 176.094 0.140 0.000 1.051 118 V CA 1.581 63.992 62.300 0.185 0.000 1.048 118 V CB -0.829 31.075 31.823 0.135 0.000 0.666 118 V HN 0.426 nan 8.190 nan 0.000 0.456 119 S N -0.387 115.355 115.700 0.069 0.000 2.400 119 S HA -0.251 4.266 4.470 0.079 0.000 0.232 119 S C 2.088 176.678 174.600 -0.018 0.000 1.025 119 S CA 1.657 59.874 58.200 0.028 0.000 0.993 119 S CB -0.414 62.793 63.200 0.011 0.000 0.808 119 S HN 0.549 nan 8.310 nan 0.000 0.478 120 R N -0.383 120.071 120.500 -0.077 0.000 2.115 120 R HA -0.089 4.298 4.340 0.079 0.000 0.230 120 R C 1.290 177.362 176.300 -0.380 0.000 1.111 120 R CA 1.363 57.299 56.100 -0.273 0.000 0.976 120 R CB -0.111 29.935 30.300 -0.424 0.000 0.870 120 R HN 0.468 nan 8.270 nan 0.000 0.445 121 Y N -1.370 118.949 120.300 0.032 0.000 2.481 121 Y HA 0.395 4.995 4.550 0.083 0.000 0.258 121 Y C 0.566 176.487 175.900 0.036 0.000 1.103 121 Y CA 0.107 58.227 58.100 0.032 0.000 1.287 121 Y CB 0.662 39.143 38.460 0.036 0.000 1.108 121 Y HN 0.036 nan 8.280 nan 0.000 0.529 122 A N -0.186 122.720 122.820 0.143 0.000 2.355 122 A HA 0.421 4.788 4.320 0.079 0.000 0.324 122 A C 0.094 177.718 177.584 0.067 0.000 1.117 122 A CA -0.549 51.554 52.037 0.111 0.000 0.785 122 A CB 0.822 19.889 19.000 0.113 0.000 1.254 122 A HN 0.188 nan 8.150 nan 0.000 0.453 123 D N 0.487 120.924 120.400 0.061 0.000 2.305 123 D HA 0.078 4.765 4.640 0.079 0.000 0.206 123 D C 0.197 176.523 176.300 0.043 0.000 0.974 123 D CA 1.119 55.147 54.000 0.046 0.000 0.871 123 D CB 0.333 41.162 40.800 0.047 0.000 0.947 123 D HN 0.550 nan 8.370 nan 0.000 0.516 124 M N 0.948 120.576 119.600 0.047 0.000 2.386 124 M HA 0.303 4.830 4.480 0.079 0.000 0.293 124 M C -1.866 174.458 176.300 0.040 0.000 1.120 124 M CA -0.579 54.744 55.300 0.039 0.000 0.909 124 M CB 2.466 35.089 32.600 0.038 0.000 1.661 124 M HN -0.289 nan 8.290 nan 0.000 0.452 125 L N 3.177 124.418 121.223 0.030 0.000 2.334 125 L HA 0.477 4.864 4.340 0.079 0.000 0.277 125 L C -0.336 176.541 176.870 0.011 0.000 1.075 125 L CA -0.493 54.363 54.840 0.026 0.000 0.804 125 L CB 1.476 43.544 42.059 0.016 0.000 1.174 125 L HN 0.689 nan 8.230 nan 0.000 0.438 126 Q N 3.246 123.052 119.800 0.011 0.000 2.333 126 Q HA 0.492 4.879 4.340 0.079 0.000 0.265 126 Q C -1.122 174.858 176.000 -0.032 0.000 0.989 126 Q CA -0.524 55.273 55.803 -0.010 0.000 0.842 126 Q CB 1.625 30.362 28.738 -0.002 0.000 1.262 126 Q HN 0.571 nan 8.270 nan 0.000 0.451 127 I N 3.920 124.455 120.570 -0.059 0.000 2.297 127 I HA 0.319 4.536 4.170 0.079 0.000 0.291 127 I C 0.839 176.888 176.117 -0.114 0.000 1.033 127 I CA -0.591 60.655 61.300 -0.089 0.000 1.253 127 I CB 1.106 39.041 38.000 -0.107 0.000 1.396 127 I HN 0.705 nan 8.210 nan 0.000 0.476 128 G N 3.703 112.432 108.800 -0.119 0.000 2.636 128 G HA2 0.301 4.308 3.960 0.079 0.000 0.246 128 G HA3 0.301 4.308 3.960 0.079 0.000 0.246 128 G C 1.027 175.804 174.900 -0.206 0.000 1.216 128 G CA 0.129 45.140 45.100 -0.150 0.000 0.854 128 G HN 0.797 nan 8.290 nan 0.000 0.572 129 A N 0.731 123.401 122.820 -0.250 0.000 1.917 129 A HA -0.132 4.236 4.320 0.079 0.000 0.219 129 A C 2.366 179.688 177.584 -0.436 0.000 1.182 129 A CA 1.604 53.433 52.037 -0.347 0.000 0.633 129 A CB -0.312 18.453 19.000 -0.392 0.000 0.819 129 A HN 0.687 nan 8.150 nan 0.000 0.448 130 R N -0.585 119.694 120.500 -0.368 0.000 2.285 130 R HA 0.006 4.393 4.340 0.079 0.000 0.213 130 R C 0.230 176.360 176.300 -0.282 0.000 1.068 130 R CA 0.929 56.823 56.100 -0.343 0.000 1.004 130 R CB -0.107 30.082 30.300 -0.185 0.000 0.873 130 R HN 0.389 nan 8.270 nan 0.000 0.467 131 N N -0.105 118.435 118.700 -0.266 0.000 2.238 131 N HA 0.081 4.868 4.740 0.079 0.000 0.235 131 N C 0.835 176.160 175.510 -0.307 0.000 1.209 131 N CA -0.024 52.866 53.050 -0.266 0.000 0.879 131 N CB 0.564 38.925 38.487 -0.211 0.000 1.136 131 N HN 0.161 nan 8.380 nan 0.000 0.517 132 M N -0.007 119.405 119.600 -0.314 0.000 2.202 132 M HA -0.102 4.425 4.480 0.079 0.000 0.262 132 M C 0.234 176.296 176.300 -0.397 0.000 1.063 132 M CA 1.711 56.834 55.300 -0.296 0.000 1.097 132 M CB 0.241 32.685 32.600 -0.259 0.000 1.382 132 M HN 0.043 nan 8.290 nan 0.000 0.413 133 Q N 0.059 119.540 119.800 -0.532 0.000 2.206 133 Q HA 0.150 4.537 4.340 0.079 0.000 0.265 133 Q C -0.494 174.792 176.000 -1.190 0.000 0.866 133 Q CA -0.293 54.903 55.803 -1.013 0.000 1.073 133 Q CB -0.008 28.298 28.738 -0.720 0.000 1.165 133 Q HN 0.256 nan 8.270 nan 0.000 0.465 134 N N 0.737 118.992 118.700 -0.743 0.000 2.739 134 N HA 0.029 4.816 4.740 0.079 0.000 0.266 134 N C 0.145 175.349 175.510 -0.511 0.000 1.168 134 N CA 0.039 52.773 53.050 -0.527 0.000 1.055 134 N CB 0.043 38.335 38.487 -0.326 0.000 1.393 134 N HN 0.148 nan 8.380 nan 0.000 0.514 135 F N 2.331 122.092 119.950 -0.316 0.000 2.120 135 F HA -0.047 4.530 4.527 0.082 0.000 0.300 135 F C -0.378 175.269 175.800 -0.255 0.000 1.095 135 F CA 0.753 58.482 58.000 -0.452 0.000 1.249 135 F CB -1.657 36.975 39.000 -0.613 0.000 0.995 135 F HN 0.391 nan 8.300 nan 0.000 0.480 136 P HA -0.170 nan 4.420 nan 0.000 0.216 136 P C 2.010 179.273 177.300 -0.062 0.000 1.150 136 P CA 1.068 64.150 63.100 -0.029 0.000 0.837 136 P CB -0.043 31.631 31.700 -0.043 0.000 0.786 137 L N -0.987 120.169 121.223 -0.111 0.000 2.056 137 L HA -0.115 4.272 4.340 0.079 0.000 0.207 137 L C 2.177 178.993 176.870 -0.089 0.000 1.078 137 L CA 1.714 56.486 54.840 -0.113 0.000 0.749 137 L CB -1.289 40.681 42.059 -0.149 0.000 0.901 137 L HN -0.139 nan 8.230 nan 0.000 0.433 138 L N -0.957 120.205 121.223 -0.102 0.000 2.046 138 L HA -0.193 4.194 4.340 0.079 0.000 0.208 138 L C 2.743 179.615 176.870 0.003 0.000 1.077 138 L CA 1.303 56.108 54.840 -0.058 0.000 0.747 138 L CB -0.593 41.424 42.059 -0.069 0.000 0.896 138 L HN 0.223 nan 8.230 nan 0.000 0.432 139 R N -0.209 120.309 120.500 0.030 0.000 2.073 139 R HA -0.186 4.201 4.340 0.079 0.000 0.234 139 R C 2.259 178.567 176.300 0.012 0.000 1.134 139 R CA 1.324 57.454 56.100 0.049 0.000 0.952 139 R CB -0.322 30.022 30.300 0.072 0.000 0.850 139 R HN 0.188 nan 8.270 nan 0.000 0.433 140 E N 0.744 120.940 120.200 -0.007 0.000 2.058 140 E HA -0.142 4.256 4.350 0.079 0.000 0.194 140 E C 1.910 178.502 176.600 -0.015 0.000 0.997 140 E CA 1.065 57.456 56.400 -0.015 0.000 0.801 140 E CB -0.190 29.490 29.700 -0.032 0.000 0.746 140 E HN 0.025 nan 8.360 nan 0.000 0.450 141 V N -0.245 119.656 119.914 -0.021 0.000 2.427 141 V HA -0.138 4.029 4.120 0.079 0.000 0.248 141 V C 2.125 178.211 176.094 -0.014 0.000 1.051 141 V CA 1.783 64.072 62.300 -0.019 0.000 1.048 141 V CB -0.744 31.060 31.823 -0.031 0.000 0.666 141 V HN 0.483 nan 8.190 nan 0.000 0.456 142 G N -0.140 108.651 108.800 -0.014 0.000 2.446 142 G HA2 -0.271 3.736 3.960 0.079 0.000 0.217 142 G HA3 -0.271 3.736 3.960 0.079 0.000 0.217 142 G C 1.699 176.594 174.900 -0.007 0.000 1.168 142 G CA 0.745 45.834 45.100 -0.018 0.000 0.771 142 G HN 0.458 nan 8.290 nan 0.000 0.551 143 R N 0.608 121.107 120.500 -0.000 0.000 2.236 143 R HA 0.026 4.413 4.340 0.079 0.000 0.208 143 R C 2.895 179.199 176.300 0.007 0.000 1.036 143 R CA 1.000 57.103 56.100 0.006 0.000 1.001 143 R CB -0.106 30.197 30.300 0.005 0.000 0.896 143 R HN 0.512 nan 8.270 nan 0.000 0.464 144 S N -0.088 115.614 115.700 0.004 0.000 2.474 144 S HA -0.049 4.468 4.470 0.079 0.000 0.235 144 S C 1.699 176.307 174.600 0.013 0.000 0.997 144 S CA 0.778 58.982 58.200 0.007 0.000 0.949 144 S CB -0.179 63.024 63.200 0.005 0.000 0.766 144 S HN 0.481 nan 8.310 nan 0.000 0.517 145 G N 1.151 109.962 108.800 0.018 0.000 2.200 145 G HA2 -0.285 3.722 3.960 0.079 0.000 0.267 145 G HA3 -0.285 3.722 3.960 0.079 0.000 0.267 145 G C 0.090 175.008 174.900 0.030 0.000 0.993 145 G CA 0.675 45.793 45.100 0.030 0.000 0.701 145 G HN 0.539 nan 8.290 nan 0.000 0.524 146 K N 0.681 121.094 120.400 0.022 0.000 2.185 146 K HA 0.362 4.729 4.320 0.079 0.000 0.271 146 K C -2.218 174.398 176.600 0.027 0.000 1.013 146 K CA -1.879 54.422 56.287 0.024 0.000 0.943 146 K CB 1.038 33.549 32.500 0.020 0.000 0.998 146 K HN 0.018 nan 8.250 nan 0.000 0.468 147 P HA 0.012 nan 4.420 nan 0.000 0.267 147 P C -0.755 176.558 177.300 0.022 0.000 1.200 147 P CA -0.133 62.987 63.100 0.033 0.000 0.772 147 P CB 0.508 32.230 31.700 0.037 0.000 0.855 148 V N 3.495 123.417 119.914 0.014 0.000 2.709 148 V HA 0.339 4.506 4.120 0.079 0.000 0.308 148 V C -0.326 175.764 176.094 -0.006 0.000 1.062 148 V CA -0.725 61.574 62.300 -0.001 0.000 0.901 148 V CB 2.041 33.854 31.823 -0.016 0.000 1.003 148 V HN 0.290 nan 8.190 nan 0.000 0.425 149 L N 5.077 126.293 121.223 -0.012 0.000 2.277 149 L HA 0.611 4.998 4.340 0.079 0.000 0.284 149 L C -0.733 176.112 176.870 -0.043 0.000 1.028 149 L CA -0.266 54.563 54.840 -0.019 0.000 0.835 149 L CB 1.157 43.210 42.059 -0.009 0.000 1.215 149 L HN 0.670 nan 8.230 nan 0.000 0.425 150 L N 5.480 126.670 121.223 -0.055 0.000 2.277 150 L HA 0.456 4.844 4.340 0.079 0.000 0.284 150 L C -0.402 176.412 176.870 -0.093 0.000 1.028 150 L CA -0.134 54.659 54.840 -0.078 0.000 0.835 150 L CB 0.457 42.470 42.059 -0.078 0.000 1.215 150 L HN 0.470 nan 8.230 nan 0.000 0.425 151 K N 4.798 125.129 120.400 -0.115 0.000 2.249 151 K HA 0.287 4.655 4.320 0.079 0.000 0.280 151 K C -0.147 176.357 176.600 -0.160 0.000 1.033 151 K CA -0.598 55.609 56.287 -0.135 0.000 0.946 151 K CB 1.022 33.426 32.500 -0.160 0.000 1.005 151 K HN 0.530 nan 8.250 nan 0.000 0.469 152 R N 1.877 122.291 120.500 -0.144 0.000 2.421 152 R HA 0.018 4.405 4.340 0.079 0.000 0.305 152 R C 0.061 176.238 176.300 -0.206 0.000 1.039 152 R CA -0.072 55.939 56.100 -0.149 0.000 1.003 152 R CB 0.236 30.473 30.300 -0.105 0.000 0.959 152 R HN 0.841 nan 8.270 nan 0.000 0.427 153 G N 3.803 112.453 108.800 -0.251 0.000 2.414 153 G HA2 -0.056 3.951 3.960 0.079 0.000 0.236 153 G HA3 -0.056 3.951 3.960 0.079 0.000 0.236 153 G C 0.568 175.299 174.900 -0.283 0.000 1.293 153 G CA -0.561 44.299 45.100 -0.400 0.000 0.869 153 G HN 0.770 nan 8.290 nan 0.000 0.556 154 F N 0.293 120.171 119.950 -0.120 0.000 2.604 154 F HA 0.207 4.778 4.527 0.074 0.000 0.298 154 F C 1.831 177.643 175.800 0.019 0.000 1.131 154 F CA -0.245 57.712 58.000 -0.072 0.000 1.457 154 F CB -0.336 38.608 39.000 -0.094 0.000 1.095 154 F HN 0.368 nan 8.300 nan 0.000 0.574 155 G N -0.125 108.797 108.800 0.203 0.000 3.233 155 G HA2 0.149 4.156 3.960 0.079 0.000 0.234 155 G HA3 0.149 4.156 3.960 0.079 0.000 0.234 155 G C -0.319 174.609 174.900 0.046 0.000 1.137 155 G CA -0.471 44.719 45.100 0.150 0.000 0.763 155 G HN 0.312 nan 8.290 nan 0.000 0.549 156 N N 0.642 119.336 118.700 -0.008 0.000 2.443 156 N HA 0.473 5.260 4.740 0.079 0.000 0.295 156 N C 0.298 175.810 175.510 0.003 0.000 1.076 156 N CA -0.411 52.626 53.050 -0.021 0.000 0.919 156 N CB 1.509 39.951 38.487 -0.076 0.000 1.176 156 N HN 0.104 nan 8.380 nan 0.000 0.487 157 T N -1.794 112.771 114.554 0.019 0.000 2.828 157 T HA 0.129 4.526 4.350 0.079 0.000 0.290 157 T C 1.401 176.101 174.700 0.000 0.000 1.019 157 T CA -0.805 61.316 62.100 0.034 0.000 1.031 157 T CB 0.702 69.611 68.868 0.068 0.000 1.001 157 T HN 0.097 nan 8.240 nan 0.000 0.531 158 V N 1.085 121.002 119.914 0.005 0.000 2.392 158 V HA -0.152 4.015 4.120 0.079 0.000 0.249 158 V C 2.820 178.789 176.094 -0.207 0.000 1.059 158 V CA 2.405 64.655 62.300 -0.083 0.000 1.051 158 V CB -1.117 30.681 31.823 -0.041 0.000 0.658 158 V HN 1.083 nan 8.190 nan 0.000 0.455 159 E N 0.339 120.490 120.200 -0.082 0.000 2.058 159 E HA -0.282 4.116 4.350 0.079 0.000 0.194 159 E C 2.145 178.724 176.600 -0.035 0.000 0.997 159 E CA 1.875 58.249 56.400 -0.043 0.000 0.801 159 E CB -0.134 29.724 29.700 0.263 0.000 0.746 159 E HN 0.731 nan 8.360 nan 0.000 0.450 160 E N 0.134 120.338 120.200 0.008 0.000 2.204 160 E HA -0.175 4.222 4.350 0.079 0.000 0.194 160 E C 2.130 178.727 176.600 -0.005 0.000 0.989 160 E CA 0.684 57.101 56.400 0.029 0.000 0.824 160 E CB -0.080 29.641 29.700 0.035 0.000 0.756 160 E HN 0.247 nan 8.360 nan 0.000 0.477 161 L N 1.013 122.199 121.223 -0.062 0.000 2.017 161 L HA -0.165 4.222 4.340 0.079 0.000 0.208 161 L C 2.010 178.823 176.870 -0.095 0.000 1.073 161 L CA 1.593 56.381 54.840 -0.088 0.000 0.745 161 L CB -0.365 41.626 42.059 -0.114 0.000 0.894 161 L HN 0.098 nan 8.230 nan 0.000 0.432 162 L N -0.362 120.767 121.223 -0.156 0.000 2.042 162 L HA -0.215 4.172 4.340 0.079 0.000 0.210 162 L C 2.697 179.530 176.870 -0.061 0.000 1.076 162 L CA 1.291 56.035 54.840 -0.159 0.000 0.749 162 L CB -1.046 40.842 42.059 -0.284 0.000 0.893 162 L HN 0.418 nan 8.230 nan 0.000 0.432 163 A N -0.100 122.716 122.820 -0.007 0.000 1.933 163 A HA -0.137 4.230 4.320 0.079 0.000 0.218 163 A C 2.516 180.220 177.584 0.199 0.000 1.175 163 A CA 1.708 53.787 52.037 0.069 0.000 0.628 163 A CB -0.590 18.468 19.000 0.097 0.000 0.814 163 A HN 0.415 nan 8.150 nan 0.000 0.444 164 A N -0.168 122.764 122.820 0.188 0.000 1.897 164 A HA 0.248 4.615 4.320 0.079 0.000 0.215 164 A C 2.500 180.177 177.584 0.154 0.000 1.181 164 A CA 1.785 53.961 52.037 0.232 0.000 0.620 164 A CB -1.028 18.006 19.000 0.058 0.000 0.821 164 A HN 1.044 nan 8.150 nan 0.000 0.443 165 A N -0.219 122.621 122.820 0.034 0.000 1.940 165 A HA -0.199 4.168 4.320 0.079 0.000 0.219 165 A C 1.914 179.478 177.584 -0.033 0.000 1.176 165 A CA 2.218 54.238 52.037 -0.029 0.000 0.631 165 A CB -0.504 18.445 19.000 -0.084 0.000 0.814 165 A HN 0.538 nan 8.150 nan 0.000 0.446 166 E N -0.904 119.290 120.200 -0.009 0.000 2.118 166 E HA -0.204 4.194 4.350 0.079 0.000 0.195 166 E C 1.549 178.098 176.600 -0.084 0.000 0.992 166 E CA 1.546 57.899 56.400 -0.078 0.000 0.804 166 E CB -0.489 29.160 29.700 -0.084 0.000 0.741 166 E HN 0.728 nan 8.360 nan 0.000 0.458 167 Y N -0.098 120.155 120.300 -0.078 0.000 2.224 167 Y HA -0.135 4.465 4.550 0.082 0.000 0.289 167 Y C 2.072 177.914 175.900 -0.096 0.000 1.146 167 Y CA 1.459 59.521 58.100 -0.063 0.000 1.182 167 Y CB -0.120 38.355 38.460 0.024 0.000 0.983 167 Y HN 0.103 nan 8.280 nan 0.000 0.524 168 I N -0.766 119.828 120.570 0.041 0.000 2.193 168 I HA -0.283 3.934 4.170 0.079 0.000 0.240 168 I C 2.038 178.034 176.117 -0.201 0.000 1.084 168 I CA 1.062 62.326 61.300 -0.059 0.000 1.365 168 I CB -0.579 37.380 38.000 -0.068 0.000 1.064 168 I HN 0.144 nan 8.210 nan 0.000 0.410 169 L N 0.164 121.177 121.223 -0.349 0.000 2.081 169 L HA -0.238 4.149 4.340 0.079 0.000 0.212 169 L C 2.578 179.133 176.870 -0.525 0.000 1.080 169 L CA 1.042 55.444 54.840 -0.731 0.000 0.754 169 L CB -0.686 40.815 42.059 -0.930 0.000 0.893 169 L HN 0.286 nan 8.230 nan 0.000 0.433 170 L N -0.150 120.904 121.223 -0.282 0.000 2.275 170 L HA -0.120 4.267 4.340 0.079 0.000 0.215 170 L C 2.338 179.154 176.870 -0.089 0.000 1.119 170 L CA 1.536 56.282 54.840 -0.157 0.000 0.790 170 L CB -0.525 41.440 42.059 -0.158 0.000 0.919 170 L HN 0.191 nan 8.230 nan 0.000 0.443 171 E N -0.301 119.845 120.200 -0.090 0.000 2.502 171 E HA 0.115 4.512 4.350 0.079 0.000 0.194 171 E C 1.582 178.170 176.600 -0.021 0.000 1.062 171 E CA 0.727 57.104 56.400 -0.039 0.000 0.867 171 E CB -0.111 29.574 29.700 -0.025 0.000 0.888 171 E HN 0.508 nan 8.360 nan 0.000 0.510 172 G N 2.111 110.882 108.800 -0.048 0.000 2.157 172 G HA2 -0.258 3.749 3.960 0.079 0.000 0.239 172 G HA3 -0.258 3.749 3.960 0.079 0.000 0.239 172 G C 0.209 175.154 174.900 0.075 0.000 0.982 172 G CA 0.142 45.294 45.100 0.086 0.000 0.650 172 G HN 0.236 nan 8.290 nan 0.000 0.527 173 N N 0.136 118.771 118.700 -0.107 0.000 2.500 173 N HA 0.409 5.196 4.740 0.079 0.000 0.236 173 N C 0.587 175.989 175.510 -0.180 0.000 1.022 173 N CA -0.949 52.070 53.050 -0.051 0.000 0.935 173 N CB 0.169 38.633 38.487 -0.038 0.000 1.147 173 N HN 0.299 nan 8.380 nan 0.000 0.512 174 W N 1.150 122.471 121.300 0.035 0.000 3.290 174 W HA 0.207 4.915 4.660 0.080 0.000 0.287 174 W C 0.483 177.033 176.519 0.052 0.000 1.288 174 W CA -0.262 57.115 57.345 0.052 0.000 1.725 174 W CB 0.306 29.791 29.460 0.042 0.000 1.103 174 W HN 0.421 nan 8.180 nan 0.000 0.670 175 Q N 1.329 121.232 119.800 0.173 0.000 3.181 175 Q HA 0.237 4.624 4.340 0.079 0.000 0.293 175 Q C -0.504 175.534 176.000 0.063 0.000 1.406 175 Q CA -0.004 55.870 55.803 0.118 0.000 1.026 175 Q CB 0.273 29.066 28.738 0.091 0.000 1.630 175 Q HN -0.128 nan 8.270 nan 0.000 0.553 176 V N 1.370 121.318 119.914 0.058 0.000 2.487 176 V HA 0.376 4.543 4.120 0.079 0.000 0.298 176 V C -0.083 176.018 176.094 0.011 0.000 1.028 176 V CA -0.869 61.437 62.300 0.011 0.000 0.860 176 V CB 1.937 33.744 31.823 -0.027 0.000 0.991 176 V HN 0.177 nan 8.190 nan 0.000 0.427 177 V N 6.170 126.083 119.914 -0.002 0.000 2.417 177 V HA 0.490 4.657 4.120 0.079 0.000 0.291 177 V C -0.080 175.998 176.094 -0.028 0.000 1.024 177 V CA -0.536 61.760 62.300 -0.007 0.000 0.861 177 V CB 1.635 33.461 31.823 0.005 0.000 0.985 177 V HN 0.650 nan 8.190 nan 0.000 0.436 178 L N 4.859 126.058 121.223 -0.039 0.000 2.357 178 L HA 0.666 5.053 4.340 0.079 0.000 0.273 178 L C -0.553 176.291 176.870 -0.044 0.000 1.080 178 L CA -0.703 54.103 54.840 -0.055 0.000 0.803 178 L CB 1.631 43.646 42.059 -0.073 0.000 1.174 178 L HN 0.350 nan 8.230 nan 0.000 0.443 179 V N 1.117 120.999 119.914 -0.053 0.000 2.483 179 V HA 0.239 4.406 4.120 0.079 0.000 0.297 179 V C -0.286 175.775 176.094 -0.054 0.000 1.027 179 V CA -0.687 61.587 62.300 -0.044 0.000 0.855 179 V CB 1.653 33.449 31.823 -0.045 0.000 0.995 179 V HN 0.683 nan 8.190 nan 0.000 0.424 180 E N 4.737 124.915 120.200 -0.035 0.000 2.223 180 E HA 0.401 4.798 4.350 0.079 0.000 0.282 180 E C 0.468 177.053 176.600 -0.026 0.000 1.046 180 E CA -0.444 55.938 56.400 -0.031 0.000 0.857 180 E CB 0.771 30.464 29.700 -0.013 0.000 1.055 180 E HN 0.651 nan 8.360 nan 0.000 0.409 181 R N 3.054 123.523 120.500 -0.051 0.000 2.590 181 R HA 0.495 4.883 4.340 0.079 0.000 0.410 181 R C 0.164 176.418 176.300 -0.076 0.000 1.010 181 R CA -0.202 55.862 56.100 -0.060 0.000 1.155 181 R CB 0.020 30.243 30.300 -0.130 0.000 1.455 181 R HN 0.605 nan 8.270 nan 0.000 0.567 182 G N 0.899 109.686 108.800 -0.023 0.000 2.712 182 G HA2 -0.005 4.002 3.960 0.079 0.000 0.686 182 G HA3 -0.005 4.002 3.960 0.079 0.000 0.686 182 G C -0.527 174.407 174.900 0.056 0.000 1.181 182 G CA -0.472 44.658 45.100 0.049 0.000 0.762 182 G HN 0.532 nan 8.290 nan 0.000 0.641 183 I N -1.410 119.260 120.570 0.167 0.000 2.957 183 I HA 0.846 5.063 4.170 0.079 0.000 0.310 183 I C 0.378 176.675 176.117 0.301 0.000 1.063 183 I CA -1.646 59.789 61.300 0.225 0.000 1.033 183 I CB 1.754 39.832 38.000 0.130 0.000 1.230 183 I HN 0.460 nan 8.210 nan 0.000 0.447 184 R N 2.792 123.470 120.500 0.298 0.000 2.421 184 R HA 0.343 4.730 4.340 0.079 0.000 0.305 184 R C -0.131 176.205 176.300 0.060 0.000 1.039 184 R CA 0.186 56.376 56.100 0.149 0.000 1.003 184 R CB 0.257 30.652 30.300 0.157 0.000 0.959 184 R HN 0.995 nan 8.270 nan 0.000 0.427 185 T N -1.207 113.326 114.554 -0.036 0.000 2.804 185 T HA 0.342 4.739 4.350 0.079 0.000 0.290 185 T C 0.977 175.594 174.700 -0.138 0.000 1.099 185 T CA -0.855 61.179 62.100 -0.111 0.000 1.011 185 T CB 0.677 69.377 68.868 -0.279 0.000 1.291 185 T HN 0.380 nan 8.240 nan 0.000 0.523 186 F N -0.476 119.475 119.950 0.002 0.000 2.604 186 F HA 0.353 4.928 4.527 0.079 0.000 0.298 186 F C 0.725 176.512 175.800 -0.022 0.000 1.131 186 F CA -0.253 57.740 58.000 -0.011 0.000 1.457 186 F CB -0.792 38.206 39.000 -0.003 0.000 1.095 186 F HN 0.535 nan 8.300 nan 0.000 0.574 187 E N 3.940 123.840 120.200 -0.498 0.000 2.265 187 E HA 0.127 4.524 4.350 0.079 0.000 0.272 187 E C -1.789 174.741 176.600 -0.116 0.000 1.067 187 E CA -2.461 53.777 56.400 -0.270 0.000 0.900 187 E CB 0.670 30.154 29.700 -0.360 0.000 1.017 187 E HN 0.113 nan 8.360 nan 0.000 0.431 188 P HA 0.016 nan 4.420 nan 0.000 0.257 188 P C 0.540 177.805 177.300 -0.059 0.000 1.241 188 P CA 0.279 63.348 63.100 -0.051 0.000 0.816 188 P CB 0.348 32.040 31.700 -0.013 0.000 1.150 189 S N -2.065 113.609 115.700 -0.044 0.000 2.561 189 S HA 0.048 4.565 4.470 0.079 0.000 0.225 189 S C 0.937 175.507 174.600 -0.049 0.000 0.977 189 S CA 0.258 58.436 58.200 -0.037 0.000 0.926 189 S CB -0.910 62.279 63.200 -0.018 0.000 0.769 189 S HN 0.158 nan 8.310 nan 0.000 0.533 190 T N 0.291 114.802 114.554 -0.071 0.000 2.908 190 T HA 0.450 4.847 4.350 0.079 0.000 0.290 190 T C 0.633 175.250 174.700 -0.138 0.000 1.034 190 T CA -0.969 61.089 62.100 -0.070 0.000 1.010 190 T CB 1.811 70.652 68.868 -0.045 0.000 1.068 190 T HN 0.206 nan 8.240 nan 0.000 0.481 191 R N 1.611 122.025 120.500 -0.143 0.000 2.075 191 R HA 0.125 4.512 4.340 0.079 0.000 0.232 191 R C -0.405 175.477 176.300 -0.695 0.000 1.126 191 R CA 1.327 57.218 56.100 -0.347 0.000 0.963 191 R CB 0.088 30.276 30.300 -0.187 0.000 0.858 191 R HN 0.582 nan 8.270 nan 0.000 0.435 192 F N -1.875 118.046 119.950 -0.049 0.000 2.650 192 F HA 0.307 4.879 4.527 0.076 0.000 0.320 192 F C -0.365 175.409 175.800 -0.043 0.000 1.091 192 F CA -1.012 56.956 58.000 -0.053 0.000 0.962 192 F CB 2.047 41.039 39.000 -0.014 0.000 1.363 192 F HN -0.357 nan 8.300 nan 0.000 0.482 193 T N 2.949 117.594 114.554 0.152 0.000 2.738 193 T HA 0.332 4.730 4.350 0.079 0.000 0.298 193 T C -0.558 174.193 174.700 0.086 0.000 0.962 193 T CA -0.334 61.801 62.100 0.059 0.000 0.972 193 T CB 0.429 69.283 68.868 -0.023 0.000 0.928 193 T HN 0.351 nan 8.240 nan 0.000 0.474 194 L N 4.113 125.380 121.223 0.073 0.000 2.513 194 L HA 0.192 4.579 4.340 0.079 0.000 0.272 194 L C 0.213 177.106 176.870 0.038 0.000 1.187 194 L CA 0.186 55.061 54.840 0.058 0.000 0.895 194 L CB 0.245 42.335 42.059 0.051 0.000 1.147 194 L HN 0.477 nan 8.230 nan 0.000 0.483 195 D N 3.980 124.401 120.400 0.035 0.000 2.485 195 D HA 0.095 4.782 4.640 0.079 0.000 0.229 195 D C 0.682 176.997 176.300 0.025 0.000 1.101 195 D CA -0.084 53.933 54.000 0.029 0.000 0.906 195 D CB 1.051 41.870 40.800 0.031 0.000 1.019 195 D HN 0.377 nan 8.370 nan 0.000 0.516 196 V N 3.737 123.666 119.914 0.024 0.000 2.591 196 V HA -0.065 4.102 4.120 0.079 0.000 0.249 196 V C 2.206 178.315 176.094 0.024 0.000 1.053 196 V CA 1.814 64.127 62.300 0.023 0.000 1.068 196 V CB -0.206 31.630 31.823 0.021 0.000 0.689 196 V HN 0.641 nan 8.190 nan 0.000 0.462 197 A N 0.134 122.970 122.820 0.028 0.000 1.917 197 A HA -0.214 4.153 4.320 0.079 0.000 0.219 197 A C 2.422 180.029 177.584 0.039 0.000 1.182 197 A CA 2.268 54.325 52.037 0.034 0.000 0.633 197 A CB -0.906 18.116 19.000 0.037 0.000 0.819 197 A HN 0.706 nan 8.150 nan 0.000 0.448 198 A N -0.699 122.142 122.820 0.034 0.000 1.940 198 A HA -0.057 4.310 4.320 0.079 0.000 0.219 198 A C 2.245 179.839 177.584 0.016 0.000 1.176 198 A CA 1.943 53.997 52.037 0.028 0.000 0.631 198 A CB -0.939 18.069 19.000 0.013 0.000 0.814 198 A HN 0.436 nan 8.150 nan 0.000 0.446 199 V N -0.377 119.546 119.914 0.015 0.000 2.358 199 V HA -0.226 3.941 4.120 0.079 0.000 0.246 199 V C 3.048 179.153 176.094 0.018 0.000 1.047 199 V CA 1.908 64.214 62.300 0.010 0.000 1.035 199 V CB -1.157 30.674 31.823 0.013 0.000 0.658 199 V HN 0.633 nan 8.190 nan 0.000 0.452 200 A N -0.249 122.587 122.820 0.027 0.000 1.877 200 A HA -0.155 4.212 4.320 0.079 0.000 0.216 200 A C 2.390 180.002 177.584 0.046 0.000 1.186 200 A CA 2.058 54.115 52.037 0.033 0.000 0.620 200 A CB -0.690 18.330 19.000 0.033 0.000 0.822 200 A HN 0.326 nan 8.150 nan 0.000 0.443 201 V N 0.141 120.091 119.914 0.060 0.000 2.295 201 V HA -0.275 3.892 4.120 0.079 0.000 0.246 201 V C 2.586 178.735 176.094 0.091 0.000 1.049 201 V CA 2.043 64.404 62.300 0.102 0.000 1.024 201 V CB -0.835 31.072 31.823 0.140 0.000 0.648 201 V HN 0.568 nan 8.190 nan 0.000 0.447 202 L N -0.449 120.791 121.223 0.027 0.000 2.042 202 L HA -0.171 4.216 4.340 0.079 0.000 0.210 202 L C 2.656 179.524 176.870 -0.002 0.000 1.076 202 L CA 1.399 56.223 54.840 -0.026 0.000 0.749 202 L CB -0.631 41.392 42.059 -0.061 0.000 0.893 202 L HN 0.231 nan 8.230 nan 0.000 0.432 203 K N 0.236 120.645 120.400 0.015 0.000 2.209 203 K HA -0.143 4.224 4.320 0.079 0.000 0.204 203 K C 1.850 178.474 176.600 0.041 0.000 1.048 203 K CA 1.159 57.460 56.287 0.023 0.000 0.940 203 K CB -0.162 32.352 32.500 0.024 0.000 0.729 203 K HN 0.506 nan 8.250 nan 0.000 0.451 204 E N -0.022 120.212 120.200 0.058 0.000 2.170 204 E HA -0.010 4.387 4.350 0.079 0.000 0.191 204 E C 1.791 178.448 176.600 0.095 0.000 0.981 204 E CA 0.740 57.183 56.400 0.073 0.000 0.830 204 E CB 0.123 29.869 29.700 0.077 0.000 0.775 204 E HN 0.239 nan 8.360 nan 0.000 0.470 205 A N 0.618 123.506 122.820 0.115 0.000 1.997 205 A HA 0.056 4.423 4.320 0.079 0.000 0.212 205 A C 1.353 178.986 177.584 0.082 0.000 1.178 205 A CA 0.606 52.742 52.037 0.165 0.000 0.698 205 A CB 0.537 19.730 19.000 0.321 0.000 0.842 205 A HN 0.143 nan 8.150 nan 0.000 0.458 206 T N -2.021 112.536 114.554 0.005 0.000 2.916 206 T HA 0.465 4.862 4.350 0.079 0.000 0.292 206 T C 0.695 175.361 174.700 -0.057 0.000 1.055 206 T CA -0.018 62.029 62.100 -0.088 0.000 1.009 206 T CB 1.065 69.806 68.868 -0.211 0.000 1.118 206 T HN 0.530 nan 8.240 nan 0.000 0.497 207 H N 2.113 121.219 119.070 0.059 0.000 2.544 207 H HA 0.438 5.041 4.556 0.079 0.000 0.269 207 H C 0.586 175.951 175.328 0.060 0.000 0.970 207 H CA -0.097 55.988 56.048 0.062 0.000 1.219 207 H CB -0.351 29.459 29.762 0.080 0.000 1.421 207 H HN 0.239 nan 8.280 nan 0.000 0.555 208 L N 3.222 124.286 121.223 -0.265 0.000 2.456 208 L HA 0.219 4.606 4.340 0.079 0.000 0.272 208 L C -1.953 174.899 176.870 -0.030 0.000 1.189 208 L CA -2.173 52.612 54.840 -0.091 0.000 0.846 208 L CB 0.394 42.355 42.059 -0.163 0.000 1.111 208 L HN 0.175 nan 8.230 nan 0.000 0.475 209 P HA 0.206 nan 4.420 nan 0.000 0.274 209 P C -1.049 176.244 177.300 -0.011 0.000 1.237 209 P CA -0.301 62.803 63.100 0.008 0.000 0.793 209 P CB 1.342 33.054 31.700 0.021 0.000 0.977 210 V N 2.677 122.586 119.914 -0.008 0.000 2.577 210 V HA 0.444 4.612 4.120 0.079 0.000 0.303 210 V C 0.446 176.541 176.094 0.001 0.000 1.042 210 V CA -0.674 61.618 62.300 -0.014 0.000 0.872 210 V CB 1.427 33.238 31.823 -0.019 0.000 0.998 210 V HN 0.522 nan 8.190 nan 0.000 0.423 211 I N 2.253 122.824 120.570 0.002 0.000 2.982 211 I HA 0.900 5.117 4.170 0.079 0.000 0.312 211 I C -0.997 175.130 176.117 0.016 0.000 1.041 211 I CA -1.003 60.307 61.300 0.017 0.000 1.053 211 I CB 2.380 40.396 38.000 0.027 0.000 1.248 211 I HN 0.284 nan 8.210 nan 0.000 0.471 212 V N 2.169 122.102 119.914 0.031 0.000 2.495 212 V HA 0.294 4.461 4.120 0.079 0.000 0.298 212 V C -0.807 175.317 176.094 0.050 0.000 1.031 212 V CA -0.328 61.992 62.300 0.034 0.000 0.871 212 V CB 1.490 33.336 31.823 0.039 0.000 0.988 212 V HN 0.769 nan 8.190 nan 0.000 0.432 213 D N 7.069 127.498 120.400 0.049 0.000 2.428 213 D HA 0.300 4.987 4.640 0.079 0.000 0.221 213 D C -1.596 174.761 176.300 0.096 0.000 1.123 213 D CA -1.982 52.067 54.000 0.083 0.000 0.869 213 D CB 1.995 42.846 40.800 0.085 0.000 1.032 213 D HN 0.264 nan 8.370 nan 0.000 0.506 214 P HA 0.032 nan 4.420 nan 0.000 0.245 214 P C 0.934 178.284 177.300 0.082 0.000 1.206 214 P CA 0.137 63.287 63.100 0.084 0.000 0.781 214 P CB 0.729 32.476 31.700 0.079 0.000 0.994 215 S N -0.126 115.624 115.700 0.084 0.000 2.341 215 S HA -0.066 4.451 4.470 0.079 0.000 0.216 215 S C 1.751 176.340 174.600 -0.019 0.000 1.034 215 S CA 0.897 59.100 58.200 0.005 0.000 0.964 215 S CB -1.022 62.138 63.200 -0.067 0.000 0.882 215 S HN 0.300 nan 8.310 nan 0.000 0.469 216 H N 1.741 120.857 119.070 0.078 0.000 2.387 216 H HA -0.004 4.598 4.556 0.076 0.000 0.299 216 H C -0.803 174.680 175.328 0.258 0.000 1.090 216 H CA 1.683 57.812 56.048 0.135 0.000 1.332 216 H CB -1.494 28.300 29.762 0.054 0.000 1.386 216 H HN 0.391 nan 8.280 nan 0.000 0.516 217 P HA -0.088 nan 4.420 nan 0.000 0.217 217 P C 1.365 178.771 177.300 0.177 0.000 1.151 217 P CA 1.703 64.990 63.100 0.312 0.000 0.828 217 P CB -0.001 31.816 31.700 0.194 0.000 0.788 218 A N -0.038 122.848 122.820 0.110 0.000 1.841 218 A HA 0.078 4.445 4.320 0.079 0.000 0.216 218 A C 2.272 179.874 177.584 0.030 0.000 1.199 218 A CA 2.968 55.037 52.037 0.053 0.000 0.621 218 A CB -1.711 17.310 19.000 0.035 0.000 0.835 218 A HN 0.303 nan 8.150 nan 0.000 0.445 219 G N -1.296 107.519 108.800 0.026 0.000 2.320 219 G HA2 -0.302 3.705 3.960 0.079 0.000 0.242 219 G HA3 -0.302 3.705 3.960 0.079 0.000 0.242 219 G C 0.422 175.312 174.900 -0.016 0.000 1.033 219 G CA 0.711 45.811 45.100 -0.000 0.000 0.620 219 G HN 1.322 nan 8.290 nan 0.000 0.517 220 R N -0.335 120.159 120.500 -0.010 0.000 2.621 220 R HA 0.735 5.122 4.340 0.079 0.000 0.284 220 R C 0.997 177.295 176.300 -0.004 0.000 0.998 220 R CA -0.592 55.501 56.100 -0.013 0.000 0.895 220 R CB 1.283 31.575 30.300 -0.014 0.000 1.195 220 R HN 0.102 nan 8.270 nan 0.000 0.450 221 R N 0.650 121.146 120.500 -0.006 0.000 2.159 221 R HA -0.258 4.129 4.340 0.079 0.000 0.252 221 R C 1.963 178.272 176.300 0.014 0.000 1.144 221 R CA 2.844 58.947 56.100 0.005 0.000 0.961 221 R CB -0.404 29.898 30.300 0.003 0.000 0.877 221 R HN 0.870 nan 8.270 nan 0.000 0.444 222 S N 0.307 116.013 115.700 0.009 0.000 2.442 222 S HA -0.071 4.447 4.470 0.079 0.000 0.236 222 S C 1.838 176.447 174.600 0.015 0.000 1.007 222 S CA 0.953 59.159 58.200 0.011 0.000 0.965 222 S CB -0.189 63.014 63.200 0.005 0.000 0.773 222 S HN 0.283 nan 8.310 nan 0.000 0.504 223 L N 0.671 121.904 121.223 0.016 0.000 2.477 223 L HA 0.167 4.554 4.340 0.079 0.000 0.220 223 L C 2.333 179.220 176.870 0.029 0.000 1.106 223 L CA 0.074 54.926 54.840 0.019 0.000 0.851 223 L CB -0.376 41.692 42.059 0.016 0.000 0.994 223 L HN 0.184 nan 8.230 nan 0.000 0.462 224 V N 0.842 120.777 119.914 0.034 0.000 2.295 224 V HA -0.162 4.006 4.120 0.079 0.000 0.246 224 V C -0.111 176.017 176.094 0.056 0.000 1.049 224 V CA 2.009 64.337 62.300 0.047 0.000 1.024 224 V CB -1.538 30.316 31.823 0.052 0.000 0.648 224 V HN 0.326 nan 8.190 nan 0.000 0.447 225 P HA -0.178 nan 4.420 nan 0.000 0.216 225 P C 1.692 179.019 177.300 0.045 0.000 1.153 225 P CA 2.119 65.252 63.100 0.056 0.000 0.858 225 P CB -0.166 31.562 31.700 0.048 0.000 0.789 226 A N -0.780 122.060 122.820 0.033 0.000 1.933 226 A HA -0.143 4.224 4.320 0.079 0.000 0.218 226 A C 2.194 179.792 177.584 0.024 0.000 1.175 226 A CA 1.328 53.378 52.037 0.022 0.000 0.628 226 A CB -1.514 17.496 19.000 0.016 0.000 0.814 226 A HN 0.112 nan 8.150 nan 0.000 0.444 227 L N -1.133 120.111 121.223 0.035 0.000 2.109 227 L HA -0.117 4.270 4.340 0.079 0.000 0.207 227 L C 3.104 180.002 176.870 0.046 0.000 1.086 227 L CA 0.991 55.854 54.840 0.040 0.000 0.760 227 L CB -0.783 41.306 42.059 0.048 0.000 0.910 227 L HN 0.450 nan 8.230 nan 0.000 0.437 228 A N 0.793 123.647 122.820 0.057 0.000 1.883 228 A HA -0.229 4.138 4.320 0.079 0.000 0.217 228 A C 2.333 179.950 177.584 0.055 0.000 1.186 228 A CA 1.766 53.844 52.037 0.069 0.000 0.624 228 A CB -0.361 18.693 19.000 0.091 0.000 0.822 228 A HN 0.317 nan 8.150 nan 0.000 0.444 229 K N -0.248 120.177 120.400 0.042 0.000 2.026 229 K HA -0.081 4.286 4.320 0.079 0.000 0.208 229 K C 2.356 178.961 176.600 0.007 0.000 1.048 229 K CA 1.188 57.488 56.287 0.022 0.000 0.929 229 K CB -0.424 32.071 32.500 -0.008 0.000 0.713 229 K HN 0.432 nan 8.250 nan 0.000 0.439 230 A N 1.517 124.341 122.820 0.007 0.000 1.892 230 A HA -0.169 4.198 4.320 0.079 0.000 0.218 230 A C 2.488 180.083 177.584 0.017 0.000 1.188 230 A CA 2.195 54.236 52.037 0.007 0.000 0.631 230 A CB -1.508 17.499 19.000 0.011 0.000 0.822 230 A HN 0.459 nan 8.150 nan 0.000 0.447 231 G N -0.437 108.379 108.800 0.028 0.000 2.446 231 G HA2 -0.192 3.815 3.960 0.079 0.000 0.217 231 G HA3 -0.192 3.815 3.960 0.079 0.000 0.217 231 G C 1.581 176.500 174.900 0.031 0.000 1.168 231 G CA 1.115 46.234 45.100 0.032 0.000 0.771 231 G HN 0.441 nan 8.290 nan 0.000 0.551 232 L N 0.522 121.767 121.223 0.036 0.000 2.072 232 L HA 0.012 4.399 4.340 0.079 0.000 0.205 232 L C 3.421 180.307 176.870 0.027 0.000 1.079 232 L CA 0.847 55.709 54.840 0.037 0.000 0.752 232 L CB -0.405 41.684 42.059 0.049 0.000 0.906 232 L HN 0.310 nan 8.230 nan 0.000 0.436 233 A N 0.185 123.016 122.820 0.019 0.000 1.978 233 A HA -0.196 4.171 4.320 0.079 0.000 0.220 233 A C 2.366 179.957 177.584 0.012 0.000 1.170 233 A CA 1.755 53.798 52.037 0.009 0.000 0.636 233 A CB -0.607 18.390 19.000 -0.006 0.000 0.810 233 A HN 0.415 nan 8.150 nan 0.000 0.448 234 A N -2.072 120.757 122.820 0.015 0.000 2.206 234 A HA 0.394 4.761 4.320 0.079 0.000 0.211 234 A C 1.694 179.289 177.584 0.019 0.000 1.158 234 A CA 1.336 53.383 52.037 0.017 0.000 0.761 234 A CB -0.758 18.253 19.000 0.018 0.000 0.801 234 A HN 1.900 nan 8.150 nan 0.000 0.473 235 G N -2.481 106.330 108.800 0.019 0.000 2.143 235 G HA2 0.210 4.217 3.960 0.079 0.000 0.175 235 G HA3 0.210 4.217 3.960 0.079 0.000 0.175 235 G C 0.318 175.230 174.900 0.020 0.000 1.004 235 G CA 0.062 45.174 45.100 0.020 0.000 0.671 235 G HN 1.411 nan 8.290 nan 0.000 0.512 236 A N 0.051 122.884 122.820 0.023 0.000 2.425 236 A HA 0.546 4.913 4.320 0.079 0.000 0.242 236 A C 0.972 178.570 177.584 0.024 0.000 1.077 236 A CA 0.561 52.612 52.037 0.022 0.000 0.781 236 A CB 0.334 19.350 19.000 0.027 0.000 1.020 236 A HN 0.189 nan 8.150 nan 0.000 0.494 237 D N 0.429 120.841 120.400 0.021 0.000 2.319 237 D HA 0.337 5.024 4.640 0.079 0.000 0.230 237 D C 0.769 177.083 176.300 0.023 0.000 1.094 237 D CA 1.483 55.494 54.000 0.018 0.000 0.856 237 D CB 0.207 41.014 40.800 0.013 0.000 0.915 237 D HN 0.871 nan 8.370 nan 0.000 0.517 238 G N -0.127 108.696 108.800 0.039 0.000 2.359 238 G HA2 0.297 4.304 3.960 0.079 0.000 0.293 238 G HA3 0.297 4.304 3.960 0.079 0.000 0.293 238 G C -1.968 172.975 174.900 0.071 0.000 1.300 238 G CA -0.940 44.196 45.100 0.060 0.000 0.888 238 G HN 0.070 nan 8.290 nan 0.000 0.541 239 L N -0.223 121.057 121.223 0.095 0.000 2.409 239 L HA 0.765 5.152 4.340 0.079 0.000 0.262 239 L C -0.903 176.026 176.870 0.099 0.000 0.992 239 L CA -0.905 53.995 54.840 0.101 0.000 0.817 239 L CB 2.626 44.766 42.059 0.134 0.000 1.350 239 L HN 0.660 nan 8.230 nan 0.000 0.411 240 I N 2.441 123.061 120.570 0.083 0.000 2.439 240 I HA 0.525 4.742 4.170 0.079 0.000 0.283 240 I C -1.343 174.817 176.117 0.072 0.000 1.023 240 I CA -0.452 60.890 61.300 0.070 0.000 1.100 240 I CB 1.439 39.473 38.000 0.056 0.000 1.238 240 I HN 0.235 nan 8.210 nan 0.000 0.445 241 V N 6.528 126.466 119.914 0.039 0.000 2.495 241 V HA 0.387 4.554 4.120 0.079 0.000 0.298 241 V C -0.162 175.901 176.094 -0.052 0.000 1.031 241 V CA -0.761 61.550 62.300 0.020 0.000 0.871 241 V CB 1.733 33.588 31.823 0.054 0.000 0.988 241 V HN 0.643 nan 8.190 nan 0.000 0.432 242 E N 2.874 123.055 120.200 -0.032 0.000 2.290 242 E HA 0.478 4.875 4.350 0.079 0.000 0.277 242 E C -1.083 175.472 176.600 -0.074 0.000 1.035 242 E CA -0.152 56.217 56.400 -0.052 0.000 0.873 242 E CB 1.561 31.231 29.700 -0.050 0.000 1.029 242 E HN 0.470 nan 8.360 nan 0.000 0.419 243 V N 3.910 123.762 119.914 -0.104 0.000 2.668 243 V HA 0.238 4.405 4.120 0.079 0.000 0.304 243 V C -0.655 175.420 176.094 -0.032 0.000 1.071 243 V CA -0.874 61.356 62.300 -0.116 0.000 0.894 243 V CB 1.736 33.350 31.823 -0.348 0.000 1.008 243 V HN 0.670 nan 8.190 nan 0.000 0.425 244 H N 6.896 125.918 119.070 -0.080 0.000 2.771 244 H HA 0.442 5.044 4.556 0.076 0.000 0.361 244 H C -2.336 172.960 175.328 -0.054 0.000 1.108 244 H CA -1.803 54.206 56.048 -0.065 0.000 1.201 244 H CB 3.596 33.327 29.762 -0.052 0.000 1.681 244 H HN 0.340 nan 8.280 nan 0.000 0.534 245 P HA -0.043 nan 4.420 nan 0.000 0.221 245 P C -0.258 177.114 177.300 0.120 0.000 1.150 245 P CA 0.773 63.868 63.100 -0.009 0.000 0.800 245 P CB 0.815 32.437 31.700 -0.130 0.000 0.787 246 N N -0.767 118.148 118.700 0.359 0.000 2.726 246 N HA 0.171 4.959 4.740 0.079 0.000 0.253 246 N C -2.346 173.186 175.510 0.037 0.000 1.530 246 N CA -1.231 51.930 53.050 0.185 0.000 0.772 246 N CB 1.465 40.023 38.487 0.119 0.000 1.220 246 N HN -0.035 nan 8.380 nan 0.000 0.508 247 P HA -0.168 nan 4.420 nan 0.000 0.217 247 P C 1.179 178.304 177.300 -0.291 0.000 1.151 247 P CA 1.404 64.338 63.100 -0.277 0.000 0.849 247 P CB 0.517 32.158 31.700 -0.099 0.000 0.787 248 E N -0.257 119.850 120.200 -0.154 0.000 2.268 248 E HA -0.168 4.230 4.350 0.079 0.000 0.195 248 E C 1.682 178.203 176.600 -0.132 0.000 0.995 248 E CA 0.993 57.322 56.400 -0.119 0.000 0.836 248 E CB -0.562 29.096 29.700 -0.069 0.000 0.763 248 E HN 0.514 nan 8.360 nan 0.000 0.491 249 E N 0.674 120.785 120.200 -0.149 0.000 2.435 249 E HA 0.119 4.516 4.350 0.079 0.000 0.195 249 E C 0.586 177.084 176.600 -0.171 0.000 1.029 249 E CA 0.105 56.436 56.400 -0.116 0.000 0.865 249 E CB 0.186 29.865 29.700 -0.034 0.000 0.833 249 E HN 0.092 nan 8.360 nan 0.000 0.510 250 A N 0.936 123.542 122.820 -0.356 0.000 2.555 250 A HA -0.028 4.339 4.320 0.079 0.000 0.233 250 A C 0.841 178.331 177.584 -0.158 0.000 1.060 250 A CA 0.243 52.072 52.037 -0.347 0.000 0.759 250 A CB 0.201 18.897 19.000 -0.507 0.000 0.995 250 A HN 0.257 nan 8.150 nan 0.000 0.506 251 L N 1.308 122.463 121.223 -0.115 0.000 2.592 251 L HA 0.121 4.508 4.340 0.079 0.000 0.227 251 L C 0.726 177.609 176.870 0.021 0.000 1.127 251 L CA 0.785 55.534 54.840 -0.152 0.000 0.884 251 L CB -0.630 41.120 42.059 -0.516 0.000 1.065 251 L HN 0.818 nan 8.230 nan 0.000 0.457 252 S N -2.944 112.792 115.700 0.060 0.000 2.537 252 S HA 0.339 4.857 4.470 0.079 0.000 0.270 252 S C -0.436 174.186 174.600 0.036 0.000 1.142 252 S CA -0.795 57.466 58.200 0.103 0.000 0.870 252 S CB 2.058 65.378 63.200 0.200 0.000 1.112 252 S HN 0.122 nan 8.310 nan 0.000 0.466 253 D N 0.498 120.914 120.400 0.027 0.000 2.737 253 D HA -0.195 4.492 4.640 0.079 0.000 0.233 253 D C 1.333 177.600 176.300 -0.055 0.000 1.155 253 D CA 1.133 55.124 54.000 -0.014 0.000 0.667 253 D CB -1.317 39.463 40.800 -0.033 0.000 1.060 253 D HN 0.889 nan 8.370 nan 0.000 0.427 254 A N 0.330 123.109 122.820 -0.070 0.000 1.917 254 A HA -0.296 4.071 4.320 0.079 0.000 0.219 254 A C 2.146 179.675 177.584 -0.091 0.000 1.182 254 A CA 1.620 53.587 52.037 -0.115 0.000 0.633 254 A CB -0.041 18.893 19.000 -0.108 0.000 0.819 254 A HN 0.194 nan 8.150 nan 0.000 0.448 255 K N -0.028 120.335 120.400 -0.061 0.000 2.209 255 K HA -0.168 4.199 4.320 0.079 0.000 0.204 255 K C 1.986 178.561 176.600 -0.043 0.000 1.048 255 K CA 1.666 57.925 56.287 -0.047 0.000 0.940 255 K CB -0.346 32.132 32.500 -0.036 0.000 0.729 255 K HN 0.955 nan 8.250 nan 0.000 0.451 256 Q N 0.224 119.993 119.800 -0.052 0.000 2.319 256 Q HA 0.067 4.454 4.340 0.079 0.000 0.209 256 Q C -0.082 175.890 176.000 -0.046 0.000 0.884 256 Q CA -0.083 55.691 55.803 -0.050 0.000 0.938 256 Q CB 0.236 28.933 28.738 -0.069 0.000 1.098 256 Q HN 0.191 nan 8.270 nan 0.000 0.517 257 Q N 1.715 121.487 119.800 -0.048 0.000 2.288 257 Q HA 0.322 4.709 4.340 0.079 0.000 0.258 257 Q C -0.520 175.483 176.000 0.005 0.000 0.957 257 Q CA -0.190 55.600 55.803 -0.022 0.000 0.919 257 Q CB 1.451 30.186 28.738 -0.005 0.000 1.185 257 Q HN 0.293 nan 8.270 nan 0.000 0.408 258 L N 2.031 123.269 121.223 0.025 0.000 2.467 258 L HA 0.100 4.488 4.340 0.079 0.000 0.270 258 L C 1.031 177.939 176.870 0.063 0.000 1.205 258 L CA -0.182 54.692 54.840 0.056 0.000 0.828 258 L CB 0.213 42.339 42.059 0.112 0.000 1.101 258 L HN 0.711 nan 8.230 nan 0.000 0.479 259 T N -1.505 113.090 114.554 0.068 0.000 2.882 259 T HA 0.199 4.596 4.350 0.079 0.000 0.287 259 T C -1.911 172.849 174.700 0.099 0.000 1.014 259 T CA -1.702 60.439 62.100 0.068 0.000 1.049 259 T CB 1.198 70.094 68.868 0.048 0.000 1.001 259 T HN 0.360 nan 8.240 nan 0.000 0.525 260 P HA -0.018 nan 4.420 nan 0.000 0.217 260 P C 1.767 179.141 177.300 0.124 0.000 1.148 260 P CA 1.241 64.415 63.100 0.124 0.000 0.828 260 P CB -0.358 31.380 31.700 0.064 0.000 0.783 261 G N 0.094 108.937 108.800 0.071 0.000 2.404 261 G HA2 -0.240 3.767 3.960 0.079 0.000 0.215 261 G HA3 -0.240 3.767 3.960 0.079 0.000 0.215 261 G C 1.439 176.366 174.900 0.044 0.000 1.174 261 G CA 0.598 45.723 45.100 0.042 0.000 0.780 261 G HN 0.270 nan 8.290 nan 0.000 0.537 262 E N -0.432 119.806 120.200 0.065 0.000 2.110 262 E HA -0.104 4.293 4.350 0.079 0.000 0.193 262 E C 2.067 178.725 176.600 0.096 0.000 0.988 262 E CA 0.750 57.190 56.400 0.066 0.000 0.804 262 E CB -0.232 29.512 29.700 0.072 0.000 0.745 262 E HN 0.423 nan 8.360 nan 0.000 0.458 263 F N 1.592 121.545 119.950 0.005 0.000 2.102 263 F HA -0.184 4.393 4.527 0.082 0.000 0.298 263 F C 2.183 177.986 175.800 0.005 0.000 1.105 263 F CA 1.477 59.481 58.000 0.007 0.000 1.239 263 F CB -0.491 38.511 39.000 0.004 0.000 0.991 263 F HN -0.050 nan 8.300 nan 0.000 0.474 264 A N 0.669 123.400 122.820 -0.148 0.000 1.902 264 A HA -0.186 4.181 4.320 0.079 0.000 0.217 264 A C 2.468 179.939 177.584 -0.188 0.000 1.181 264 A CA 1.600 53.503 52.037 -0.224 0.000 0.623 264 A CB -0.907 18.045 19.000 -0.079 0.000 0.818 264 A HN 0.443 nan 8.150 nan 0.000 0.443 265 R N -0.677 119.760 120.500 -0.104 0.000 2.083 265 R HA -0.183 4.204 4.340 0.079 0.000 0.237 265 R C 2.111 178.361 176.300 -0.084 0.000 1.137 265 R CA 1.914 57.967 56.100 -0.079 0.000 0.951 265 R CB -0.538 29.737 30.300 -0.041 0.000 0.851 265 R HN 0.462 nan 8.270 nan 0.000 0.434 266 L N 0.914 122.082 121.223 -0.091 0.000 2.013 266 L HA -0.225 4.162 4.340 0.079 0.000 0.212 266 L C 2.230 179.036 176.870 -0.107 0.000 1.073 266 L CA 1.888 56.688 54.840 -0.066 0.000 0.753 266 L CB -0.488 41.556 42.059 -0.025 0.000 0.890 266 L HN 0.224 nan 8.230 nan 0.000 0.432 267 M N -0.402 119.035 119.600 -0.273 0.000 2.108 267 M HA -0.120 4.407 4.480 0.079 0.000 0.261 267 M C 2.308 178.549 176.300 -0.100 0.000 1.066 267 M CA 1.676 56.830 55.300 -0.243 0.000 1.107 267 M CB -2.200 30.142 32.600 -0.429 0.000 1.356 267 M HN 0.471 nan 8.290 nan 0.000 0.406 268 G N 0.121 108.864 108.800 -0.095 0.000 2.418 268 G HA2 -0.214 3.793 3.960 0.079 0.000 0.217 268 G HA3 -0.214 3.793 3.960 0.079 0.000 0.217 268 G C 1.471 176.395 174.900 0.040 0.000 1.158 268 G CA 0.817 45.897 45.100 -0.032 0.000 0.771 268 G HN 0.555 nan 8.290 nan 0.000 0.545 269 E N 0.146 120.376 120.200 0.049 0.000 2.106 269 E HA 0.017 4.414 4.350 0.079 0.000 0.192 269 E C 2.528 179.282 176.600 0.256 0.000 0.984 269 E CA 0.304 56.806 56.400 0.170 0.000 0.806 269 E CB -0.179 29.627 29.700 0.178 0.000 0.750 269 E HN 0.386 nan 8.360 nan 0.000 0.458 270 L N 0.611 121.926 121.223 0.152 0.000 2.131 270 L HA -0.181 4.206 4.340 0.079 0.000 0.210 270 L C 2.530 179.483 176.870 0.138 0.000 1.092 270 L CA 1.187 56.117 54.840 0.150 0.000 0.759 270 L CB -0.319 41.793 42.059 0.088 0.000 0.903 270 L HN 0.059 nan 8.230 nan 0.000 0.435 271 R N -0.924 119.645 120.500 0.115 0.000 2.062 271 R HA -0.177 4.210 4.340 0.079 0.000 0.229 271 R C 2.208 178.571 176.300 0.106 0.000 1.128 271 R CA 1.534 57.691 56.100 0.094 0.000 0.960 271 R CB -0.535 29.813 30.300 0.079 0.000 0.855 271 R HN 0.483 nan 8.270 nan 0.000 0.432 272 W N 1.790 123.042 121.300 -0.081 0.000 2.304 272 W HA -0.271 4.435 4.660 0.078 0.000 0.315 272 W C 1.068 177.444 176.519 -0.238 0.000 1.233 272 W CA 1.600 58.837 57.345 -0.180 0.000 1.261 272 W CB -0.245 29.059 29.460 -0.260 0.000 1.150 272 W HN 0.277 nan 8.180 nan 0.000 0.494 273 H N 0.264 119.343 119.070 0.016 0.000 2.547 273 H HA 0.087 4.690 4.556 0.078 0.000 0.266 273 H C 0.672 175.948 175.328 -0.087 0.000 0.988 273 H CA 1.177 57.170 56.048 -0.092 0.000 1.147 273 H CB -0.098 29.680 29.762 0.027 0.000 1.365 273 H HN 0.182 nan 8.280 nan 0.000 0.589 274 R N -0.114 120.387 120.500 0.001 0.000 3.423 274 R HA -0.156 4.231 4.340 0.079 0.000 0.271 274 R C 0.326 176.647 176.300 0.035 0.000 1.093 274 R CA 0.112 56.209 56.100 -0.004 0.000 0.730 274 R CB -1.892 28.378 30.300 -0.051 0.000 1.190 274 R HN 0.264 nan 8.270 nan 0.000 0.437 275 L N -0.640 120.624 121.223 0.069 0.000 2.693 275 L HA 0.263 4.650 4.340 0.079 0.000 0.235 275 L C 0.980 177.887 176.870 0.061 0.000 1.127 275 L CA 0.097 54.976 54.840 0.065 0.000 0.914 275 L CB 0.198 42.306 42.059 0.081 0.000 1.193 275 L HN 0.133 nan 8.230 nan 0.000 0.502 276 L N 0.000 121.261 121.223 0.064 0.000 2.949 276 L HA 0.000 4.387 4.340 0.079 0.000 0.249 276 L CA 0.000 54.883 54.840 0.072 0.000 0.813 276 L CB 0.000 42.114 42.059 0.091 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502