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 3c0k_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVRLVLAKGR EKSLLRRHPW VFSGAVARXE GKASLGETID IVDHQGKWLA DATA SEQUENCE RGAYSPASQI RARVWTFDPS ESIDIAFFSR RLQQAQKWRD WLAQKDGLDS DATA SEQUENCE YRLIAGESDG LPGITIDRFG NFLVLQLLSA GAEYQRAALI SALQTLYPEC DATA SEQUENCE SIYDRSDVAV RKKEGXELTQ GPVTGELPPA LLPIEEHGXK LLVDIQHGHK DATA SEQUENCE TGYYLDQRDS RLATRRYVEN KRVLNCFSYT GGFAVSALXG GCSQVVSVDT DATA SEQUENCE SQEALDIARQ NVELNKLDLS KAEFVRDDVF KLLRTYRDRG EKFDVIVXDP DATA SEQUENCE PKFVENKSQL XGACRGYKDI NXLAIQLLNE GGILLTFSCS GLXTSDLFQK DATA SEQUENCE IIADAAIDAG RDVQFIEQFR QAADHPVIAT YPEGLYLKGF ACRV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 V N 3.826 123.709 119.914 -0.051 0.000 2.811 3 V HA 0.531 4.649 4.120 -0.003 0.000 0.302 3 V C 0.137 176.179 176.094 -0.087 0.000 1.063 3 V CA 0.060 62.305 62.300 -0.091 0.000 1.088 3 V CB 1.125 32.850 31.823 -0.164 0.000 0.982 3 V HN 0.572 nan 8.190 nan 0.000 0.485 4 R N 3.463 123.910 120.500 -0.089 0.000 2.740 4 R HA 0.682 5.020 4.340 -0.003 0.000 0.282 4 R C -1.082 175.158 176.300 -0.099 0.000 0.969 4 R CA -0.794 55.264 56.100 -0.069 0.000 0.918 4 R CB 2.145 32.431 30.300 -0.024 0.000 1.175 4 R HN 0.627 nan 8.270 nan 0.000 0.464 5 L N 2.839 124.009 121.223 -0.089 0.000 2.298 5 L HA 0.463 4.801 4.340 -0.003 0.000 0.284 5 L C -1.133 175.710 176.870 -0.045 0.000 1.013 5 L CA -0.921 53.876 54.840 -0.072 0.000 0.824 5 L CB 1.461 43.486 42.059 -0.057 0.000 1.221 5 L HN 0.368 nan 8.230 nan 0.000 0.418 6 V N 6.292 126.192 119.914 -0.023 0.000 2.383 6 V HA 0.303 4.421 4.120 -0.003 0.000 0.275 6 V C 0.444 176.549 176.094 0.018 0.000 1.036 6 V CA -0.503 61.796 62.300 -0.001 0.000 0.889 6 V CB 1.306 33.135 31.823 0.010 0.000 0.985 6 V HN 0.646 nan 8.190 nan 0.000 0.459 7 L N 3.973 125.212 121.223 0.026 0.000 2.395 7 L HA 0.567 4.905 4.340 -0.003 0.000 0.269 7 L C 0.957 177.865 176.870 0.063 0.000 1.133 7 L CA -0.195 54.668 54.840 0.039 0.000 0.812 7 L CB 0.882 42.962 42.059 0.035 0.000 1.125 7 L HN 0.761 nan 8.230 nan 0.000 0.452 8 A N 2.838 125.683 122.820 0.041 0.000 2.445 8 A HA 0.123 4.441 4.320 -0.003 0.000 0.242 8 A C 0.186 177.758 177.584 -0.019 0.000 1.075 8 A CA -0.277 51.772 52.037 0.020 0.000 0.777 8 A CB 0.114 19.117 19.000 0.006 0.000 1.013 8 A HN 0.756 nan 8.150 nan 0.000 0.493 9 K N 0.583 120.907 120.400 -0.126 0.000 2.511 9 K HA 0.238 4.556 4.320 -0.003 0.000 0.280 9 K C 1.367 177.844 176.600 -0.204 0.000 1.008 9 K CA 1.402 57.447 56.287 -0.404 0.000 1.050 9 K CB -0.206 31.930 32.500 -0.606 0.000 0.889 9 K HN 1.529 nan 8.250 nan 0.000 0.484 10 G N 4.091 112.801 108.800 -0.150 0.000 2.363 10 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.238 10 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.238 10 G C 0.746 175.639 174.900 -0.012 0.000 1.062 10 G CA 0.061 45.125 45.100 -0.060 0.000 0.629 10 G HN 0.648 nan 8.290 nan 0.000 0.514 11 R N 1.562 122.058 120.500 -0.006 0.000 2.366 11 R HA 0.052 4.390 4.340 -0.003 0.000 0.201 11 R C 1.901 178.221 176.300 0.033 0.000 1.057 11 R CA 1.255 57.367 56.100 0.020 0.000 1.086 11 R CB -0.222 30.094 30.300 0.026 0.000 0.914 11 R HN 0.816 nan 8.270 nan 0.000 0.476 12 E N 0.141 120.362 120.200 0.036 0.000 2.474 12 E HA -0.006 4.342 4.350 -0.003 0.000 0.195 12 E C 0.783 177.405 176.600 0.037 0.000 1.039 12 E CA -0.015 56.409 56.400 0.040 0.000 0.881 12 E CB 0.162 29.894 29.700 0.053 0.000 0.970 12 E HN -0.106 nan 8.360 nan 0.000 0.486 13 K N 1.567 121.985 120.400 0.031 0.000 2.113 13 K HA -0.127 4.191 4.320 -0.003 0.000 0.208 13 K C 2.254 178.872 176.600 0.029 0.000 1.047 13 K CA 1.709 58.011 56.287 0.025 0.000 0.928 13 K CB -0.503 32.009 32.500 0.019 0.000 0.716 13 K HN 0.376 nan 8.250 nan 0.000 0.446 14 S N 1.412 117.133 115.700 0.036 0.000 2.356 14 S HA -0.105 4.363 4.470 -0.003 0.000 0.223 14 S C 2.053 176.708 174.600 0.092 0.000 1.032 14 S CA 0.836 59.066 58.200 0.050 0.000 1.005 14 S CB -0.395 62.810 63.200 0.009 0.000 0.867 14 S HN 0.056 nan 8.310 nan 0.000 0.449 15 L N 1.504 122.783 121.223 0.092 0.000 2.083 15 L HA 0.058 4.396 4.340 -0.003 0.000 0.209 15 L C 2.560 179.455 176.870 0.042 0.000 1.083 15 L CA 1.415 56.343 54.840 0.147 0.000 0.752 15 L CB -1.628 40.506 42.059 0.125 0.000 0.899 15 L HN 0.395 nan 8.230 nan 0.000 0.433 16 L N -0.768 120.460 121.223 0.009 0.000 2.191 16 L HA -0.154 4.184 4.340 -0.003 0.000 0.212 16 L C 2.302 179.121 176.870 -0.085 0.000 1.103 16 L CA 0.708 55.525 54.840 -0.039 0.000 0.769 16 L CB -0.456 41.599 42.059 -0.008 0.000 0.908 16 L HN 0.239 nan 8.230 nan 0.000 0.438 17 R N 0.511 120.983 120.500 -0.046 0.000 2.310 17 R HA 0.093 4.431 4.340 -0.003 0.000 0.202 17 R C 0.399 176.641 176.300 -0.098 0.000 0.933 17 R CA -0.038 56.034 56.100 -0.046 0.000 1.054 17 R CB -0.105 30.208 30.300 0.021 0.000 0.985 17 R HN 0.287 nan 8.270 nan 0.000 0.489 18 R N 0.244 120.621 120.500 -0.206 0.000 3.770 18 R HA -0.169 4.169 4.340 -0.003 0.000 0.305 18 R C -0.024 176.307 176.300 0.053 0.000 1.184 18 R CA 0.539 56.385 56.100 -0.423 0.000 0.823 18 R CB -2.135 27.779 30.300 -0.643 0.000 1.285 18 R HN 0.376 nan 8.270 nan 0.000 0.499 19 H N 1.933 121.043 119.070 0.066 0.000 2.803 19 H HA 0.057 4.611 4.556 -0.003 0.000 0.330 19 H C -1.237 174.166 175.328 0.124 0.000 1.057 19 H CA -1.202 54.883 56.048 0.060 0.000 1.458 19 H CB 1.301 31.076 29.762 0.022 0.000 1.470 19 H HN -0.002 nan 8.280 nan 0.000 0.560 20 P HA -0.065 nan 4.420 nan 0.000 0.233 20 P C -0.338 177.102 177.300 0.233 0.000 1.167 20 P CA 0.570 63.669 63.100 -0.002 0.000 0.770 20 P CB 0.277 31.834 31.700 -0.239 0.000 0.837 21 W N -0.015 121.339 121.300 0.089 0.000 2.606 21 W HA 0.432 5.090 4.660 -0.004 0.000 0.332 21 W C -0.576 175.765 176.519 -0.296 0.000 1.052 21 W CA -1.094 56.153 57.345 -0.164 0.000 1.223 21 W CB 1.275 30.570 29.460 -0.275 0.000 1.383 21 W HN -0.443 nan 8.180 nan 0.000 0.524 22 V N 4.585 124.408 119.914 -0.153 0.000 2.409 22 V HA 0.287 4.405 4.120 -0.003 0.000 0.290 22 V C -0.403 175.574 176.094 -0.195 0.000 1.017 22 V CA -0.977 61.228 62.300 -0.159 0.000 0.841 22 V CB 0.263 32.037 31.823 -0.082 0.000 1.003 22 V HN 0.187 nan 8.190 nan 0.000 0.426 23 F N 2.116 122.090 119.950 0.039 0.000 2.459 23 F HA 0.203 4.728 4.527 -0.003 0.000 0.346 23 F C 1.921 177.716 175.800 -0.009 0.000 1.128 23 F CA 0.470 58.475 58.000 0.008 0.000 1.268 23 F CB 1.234 40.249 39.000 0.026 0.000 1.161 23 F HN 0.518 nan 8.300 nan 0.000 0.583 24 S N 2.103 117.921 115.700 0.197 0.000 2.387 24 S HA -0.177 4.291 4.470 -0.003 0.000 0.230 24 S C 2.282 176.936 174.600 0.090 0.000 1.035 24 S CA 1.789 60.046 58.200 0.095 0.000 1.014 24 S CB -0.790 62.442 63.200 0.054 0.000 0.836 24 S HN 0.913 nan 8.310 nan 0.000 0.466 25 G N -0.089 108.772 108.800 0.102 0.000 2.498 25 G HA2 0.079 4.037 3.960 -0.003 0.000 0.219 25 G HA3 0.079 4.037 3.960 -0.003 0.000 0.219 25 G C 1.311 176.252 174.900 0.069 0.000 1.119 25 G CA 0.772 45.910 45.100 0.063 0.000 0.766 25 G HN 0.675 nan 8.290 nan 0.000 0.552 26 A N -0.311 122.571 122.820 0.103 0.000 2.238 26 A HA 0.519 4.837 4.320 -0.003 0.000 0.210 26 A C 0.768 178.385 177.584 0.054 0.000 1.179 26 A CA -0.013 52.071 52.037 0.078 0.000 0.827 26 A CB 0.295 19.355 19.000 0.099 0.000 0.856 26 A HN 0.122 nan 8.150 nan 0.000 0.488 27 V N 0.453 120.400 119.914 0.055 0.000 2.488 27 V HA 0.372 4.490 4.120 -0.003 0.000 0.277 27 V C 1.402 177.518 176.094 0.036 0.000 1.046 27 V CA 0.335 62.661 62.300 0.044 0.000 0.986 27 V CB 0.833 32.688 31.823 0.053 0.000 0.989 27 V HN 0.432 nan 8.190 nan 0.000 0.475 28 A N 5.913 128.752 122.820 0.032 0.000 1.887 28 A HA 0.281 4.599 4.320 -0.003 0.000 0.212 28 A C 0.971 178.569 177.584 0.024 0.000 1.198 28 A CA 0.979 53.033 52.037 0.028 0.000 0.628 28 A CB 0.165 19.186 19.000 0.035 0.000 0.847 28 A HN 0.912 nan 8.150 nan 0.000 0.449 32 G N 2.556 111.314 108.800 -0.070 0.000 2.555 32 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.686 32 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.686 32 G C -1.328 173.510 174.900 -0.103 0.000 1.275 32 G CA -0.927 44.130 45.100 -0.072 0.000 0.871 32 G HN 0.310 nan 8.290 nan 0.000 0.603 33 K N -0.105 120.245 120.400 -0.083 0.000 2.274 33 K HA 0.871 5.189 4.320 -0.003 0.000 0.262 33 K C -0.187 176.357 176.600 -0.093 0.000 0.961 33 K CA -0.166 56.070 56.287 -0.085 0.000 0.833 33 K CB 1.847 34.330 32.500 -0.028 0.000 1.102 33 K HN 1.921 nan 8.250 nan 0.000 0.436 34 A N 2.113 124.845 122.820 -0.148 0.000 2.384 34 A HA 0.660 4.978 4.320 -0.003 0.000 0.312 34 A C -0.459 177.173 177.584 0.079 0.000 1.113 34 A CA -0.748 51.233 52.037 -0.094 0.000 0.779 34 A CB 1.249 20.093 19.000 -0.259 0.000 1.307 34 A HN 0.752 nan 8.150 nan 0.000 0.436 35 S N -0.248 115.514 115.700 0.103 0.000 2.669 35 S HA 0.418 4.886 4.470 -0.003 0.000 0.270 35 S C 0.229 174.933 174.600 0.173 0.000 1.225 35 S CA -0.521 57.771 58.200 0.153 0.000 0.991 35 S CB 0.694 64.003 63.200 0.181 0.000 0.987 35 S HN 0.730 nan 8.310 nan 0.000 0.552 36 L N 1.685 122.990 121.223 0.137 0.000 2.534 36 L HA 0.397 4.735 4.340 -0.003 0.000 0.271 36 L C 1.172 178.093 176.870 0.085 0.000 1.178 36 L CA 0.989 55.868 54.840 0.065 0.000 0.907 36 L CB -0.504 41.581 42.059 0.042 0.000 1.164 36 L HN 0.968 nan 8.230 nan 0.000 0.482 37 G N 2.595 111.384 108.800 -0.018 0.000 2.179 37 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.260 37 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.260 37 G C 0.321 174.934 174.900 -0.480 0.000 0.977 37 G CA 0.379 45.450 45.100 -0.048 0.000 0.641 37 G HN 0.764 nan 8.290 nan 0.000 0.533 38 E N 1.118 120.957 120.200 -0.601 0.000 2.415 38 E HA 0.361 4.709 4.350 -0.003 0.000 0.262 38 E C 0.241 176.631 176.600 -0.350 0.000 1.038 38 E CA 0.261 56.150 56.400 -0.852 0.000 0.921 38 E CB 0.259 29.762 29.700 -0.330 0.000 0.950 38 E HN 0.158 nan 8.360 nan 0.000 0.438 39 T N 5.266 119.667 114.554 -0.255 0.000 2.834 39 T HA 0.321 4.669 4.350 -0.003 0.000 0.298 39 T C 0.159 174.845 174.700 -0.024 0.000 0.966 39 T CA -0.004 62.086 62.100 -0.016 0.000 1.141 39 T CB -0.237 68.651 68.868 0.033 0.000 0.905 39 T HN 0.408 nan 8.240 nan 0.000 0.535 40 I N -0.473 120.094 120.570 -0.004 0.000 3.074 40 I HA 0.684 4.852 4.170 -0.003 0.000 0.310 40 I C -0.986 175.130 176.117 -0.001 0.000 1.153 40 I CA -1.311 59.971 61.300 -0.030 0.000 0.993 40 I CB 2.302 40.247 38.000 -0.091 0.000 1.237 40 I HN 0.223 nan 8.210 nan 0.000 0.443 41 D N 3.666 124.074 120.400 0.012 0.000 2.193 41 D HA 0.567 5.205 4.640 -0.003 0.000 0.249 41 D C -0.509 175.727 176.300 -0.108 0.000 1.034 41 D CA -0.026 53.995 54.000 0.035 0.000 0.902 41 D CB 2.528 43.456 40.800 0.214 0.000 1.182 41 D HN 0.621 nan 8.370 nan 0.000 0.436 42 I N -0.774 119.627 120.570 -0.281 0.000 2.406 42 I HA 0.595 4.763 4.170 -0.003 0.000 0.290 42 I C -0.223 175.711 176.117 -0.305 0.000 0.999 42 I CA -0.961 60.189 61.300 -0.251 0.000 1.124 42 I CB 1.626 39.477 38.000 -0.248 0.000 1.289 42 I HN 0.037 nan 8.210 nan 0.000 0.441 43 V N 1.888 121.713 119.914 -0.148 0.000 3.074 43 V HA 0.654 4.772 4.120 -0.003 0.000 0.314 43 V C -0.510 175.562 176.094 -0.037 0.000 1.117 43 V CA -0.618 61.629 62.300 -0.089 0.000 1.014 43 V CB 1.827 33.641 31.823 -0.014 0.000 1.057 43 V HN 0.919 nan 8.190 nan 0.000 0.438 44 D N 1.039 121.434 120.400 -0.008 0.000 2.414 44 D HA 0.122 4.760 4.640 -0.003 0.000 0.251 44 D C 1.348 177.675 176.300 0.046 0.000 1.252 44 D CA 0.513 54.540 54.000 0.046 0.000 0.999 44 D CB -0.020 40.823 40.800 0.072 0.000 1.093 44 D HN 0.895 nan 8.370 nan 0.000 0.515 45 H N -1.152 117.921 119.070 0.004 0.000 2.518 45 H HA -0.126 4.428 4.556 -0.003 0.000 0.292 45 H C 0.728 176.061 175.328 0.010 0.000 1.068 45 H CA 1.374 57.426 56.048 0.006 0.000 1.275 45 H CB -0.189 29.577 29.762 0.007 0.000 1.375 45 H HN 0.543 nan 8.280 nan 0.000 0.563 46 Q N -0.023 119.468 119.800 -0.514 0.000 2.356 46 Q HA 0.187 4.525 4.340 -0.003 0.000 0.205 46 Q C 0.994 176.909 176.000 -0.142 0.000 0.901 46 Q CA 0.370 55.953 55.803 -0.366 0.000 0.938 46 Q CB 0.897 29.390 28.738 -0.408 0.000 1.081 46 Q HN 0.777 nan 8.270 nan 0.000 0.517 47 G N 1.484 110.233 108.800 -0.084 0.000 2.176 47 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.232 47 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.232 47 G C -0.163 174.749 174.900 0.021 0.000 0.986 47 G CA -0.341 44.747 45.100 -0.020 0.000 0.643 47 G HN 0.091 nan 8.290 nan 0.000 0.522 48 K N -0.130 120.278 120.400 0.013 0.000 2.368 48 K HA 0.385 4.703 4.320 -0.003 0.000 0.282 48 K C 0.158 176.835 176.600 0.128 0.000 1.035 48 K CA -0.632 55.700 56.287 0.075 0.000 0.973 48 K CB 0.310 32.842 32.500 0.053 0.000 0.957 48 K HN 0.315 nan 8.250 nan 0.000 0.474 49 W N 4.545 125.848 121.300 0.005 0.000 2.223 49 W HA 0.006 4.664 4.660 -0.003 0.000 0.334 49 W C 0.021 176.565 176.519 0.043 0.000 1.334 49 W CA 0.167 57.521 57.345 0.016 0.000 1.246 49 W CB 0.369 29.835 29.460 0.011 0.000 1.184 49 W HN 0.485 nan 8.180 nan 0.000 0.563 50 L N 4.667 125.521 121.223 -0.616 0.000 2.624 50 L HA 0.542 4.880 4.340 -0.003 0.000 0.222 50 L C 0.692 176.963 176.870 -0.999 0.000 1.046 50 L CA 1.004 55.549 54.840 -0.492 0.000 0.872 50 L CB -0.606 41.303 42.059 -0.250 0.000 1.190 50 L HN 0.563 nan 8.230 nan 0.000 0.487 51 A N -0.850 120.911 122.820 -1.766 0.000 2.515 51 A HA 0.658 4.976 4.320 -0.003 0.000 0.292 51 A C -1.160 175.892 177.584 -0.888 0.000 1.065 51 A CA -0.632 50.550 52.037 -1.425 0.000 0.641 51 A CB 0.958 19.461 19.000 -0.829 0.000 1.306 51 A HN -0.044 nan 8.150 nan 0.000 0.441 52 R N 0.097 120.449 120.500 -0.247 0.000 2.439 52 R HA 0.614 4.952 4.340 -0.003 0.000 0.310 52 R C 0.060 176.328 176.300 -0.052 0.000 0.955 52 R CA 0.404 56.527 56.100 0.038 0.000 0.853 52 R CB 1.575 32.041 30.300 0.276 0.000 1.171 52 R HN 1.440 nan 8.270 nan 0.000 0.449 53 G N 1.422 110.185 108.800 -0.062 0.000 2.975 53 G HA2 0.671 4.629 3.960 -0.003 0.000 0.291 53 G HA3 0.671 4.629 3.960 -0.003 0.000 0.291 53 G C -1.670 173.165 174.900 -0.108 0.000 1.334 53 G CA -0.569 44.431 45.100 -0.167 0.000 0.843 53 G HN 0.662 nan 8.290 nan 0.000 0.548 54 A N -0.843 121.765 122.820 -0.353 0.000 2.303 54 A HA 0.615 4.933 4.320 -0.003 0.000 0.320 54 A C -1.278 176.234 177.584 -0.120 0.000 1.192 54 A CA -0.545 51.384 52.037 -0.180 0.000 0.821 54 A CB 0.871 19.702 19.000 -0.281 0.000 1.188 54 A HN 0.879 nan 8.150 nan 0.000 0.492 55 Y N 2.493 122.683 120.300 -0.184 0.000 2.377 55 Y HA 0.426 4.974 4.550 -0.003 0.000 0.330 55 Y C 0.576 176.392 175.900 -0.140 0.000 1.108 55 Y CA 0.089 58.096 58.100 -0.155 0.000 1.308 55 Y CB 1.162 39.545 38.460 -0.128 0.000 1.216 55 Y HN 0.500 nan 8.280 nan 0.000 0.518 56 S N 8.757 124.089 115.700 -0.615 0.000 2.252 56 S HA 0.312 4.780 4.470 -0.003 0.000 0.187 56 S C -1.805 172.374 174.600 -0.702 0.000 1.587 56 S CA -1.485 56.388 58.200 -0.544 0.000 1.215 56 S CB 0.481 63.472 63.200 -0.348 0.000 1.085 56 S HN 0.676 nan 8.310 nan 0.000 0.466 57 P HA -0.044 nan 4.420 nan 0.000 0.219 57 P C 0.949 178.089 177.300 -0.267 0.000 1.146 57 P CA 0.882 63.622 63.100 -0.600 0.000 0.808 57 P CB 0.151 31.620 31.700 -0.384 0.000 0.779 58 A N -1.004 121.683 122.820 -0.222 0.000 2.275 58 A HA 0.188 4.506 4.320 -0.003 0.000 0.212 58 A C 1.376 178.883 177.584 -0.128 0.000 1.201 58 A CA 0.204 52.161 52.037 -0.133 0.000 0.843 58 A CB -0.390 18.550 19.000 -0.099 0.000 0.873 58 A HN 0.279 nan 8.150 nan 0.000 0.492 59 S N -1.445 114.152 115.700 -0.171 0.000 2.621 59 S HA 0.374 4.842 4.470 -0.003 0.000 0.302 59 S C 0.641 175.170 174.600 -0.120 0.000 1.093 59 S CA -0.558 57.552 58.200 -0.150 0.000 1.017 59 S CB 0.999 64.078 63.200 -0.201 0.000 1.077 59 S HN 0.273 nan 8.310 nan 0.000 0.517 60 Q N 1.543 121.300 119.800 -0.071 0.000 2.311 60 Q HA 0.200 4.538 4.340 -0.003 0.000 0.203 60 Q C 0.135 176.174 176.000 0.066 0.000 0.954 60 Q CA 0.875 56.685 55.803 0.011 0.000 0.885 60 Q CB -0.156 28.605 28.738 0.038 0.000 0.963 60 Q HN 0.674 nan 8.270 nan 0.000 0.471 61 I N 1.722 122.231 120.570 -0.102 0.000 2.206 61 I HA 0.102 4.270 4.170 -0.003 0.000 0.292 61 I C 1.322 177.272 176.117 -0.278 0.000 1.156 61 I CA -0.282 60.846 61.300 -0.286 0.000 1.356 61 I CB 0.375 37.954 38.000 -0.702 0.000 1.494 61 I HN -0.144 nan 8.210 nan 0.000 0.601 62 R N 3.664 124.068 120.500 -0.161 0.000 2.211 62 R HA -0.030 4.308 4.340 -0.003 0.000 0.240 62 R C 0.276 176.472 176.300 -0.174 0.000 1.144 62 R CA 1.091 57.095 56.100 -0.160 0.000 0.992 62 R CB 0.038 30.316 30.300 -0.037 0.000 0.869 62 R HN 0.679 nan 8.270 nan 0.000 0.462 63 A N -0.922 121.782 122.820 -0.193 0.000 2.589 63 A HA 0.652 4.970 4.320 -0.003 0.000 0.296 63 A C -1.295 176.128 177.584 -0.268 0.000 1.062 63 A CA -0.886 51.035 52.037 -0.194 0.000 0.686 63 A CB 1.282 20.225 19.000 -0.095 0.000 1.282 63 A HN 0.195 nan 8.150 nan 0.000 0.404 64 R N 0.790 121.086 120.500 -0.340 0.000 2.599 64 R HA 0.572 4.910 4.340 -0.003 0.000 0.295 64 R C -1.151 174.891 176.300 -0.430 0.000 0.963 64 R CA -0.842 55.051 56.100 -0.346 0.000 0.883 64 R CB 2.271 32.316 30.300 -0.426 0.000 1.171 64 R HN 0.463 nan 8.270 nan 0.000 0.450 65 V N 2.951 122.675 119.914 -0.316 0.000 2.470 65 V HA 0.002 4.121 4.120 -0.003 0.000 0.276 65 V C 0.480 176.412 176.094 -0.270 0.000 1.040 65 V CA 0.249 62.321 62.300 -0.380 0.000 1.008 65 V CB 0.595 32.102 31.823 -0.526 0.000 0.990 65 V HN 0.842 nan 8.190 nan 0.000 0.477 66 W N 2.613 123.791 121.300 -0.204 0.000 2.481 66 W HA 0.104 4.761 4.660 -0.003 0.000 0.293 66 W C 1.250 177.735 176.519 -0.056 0.000 1.201 66 W CA 0.638 57.914 57.345 -0.115 0.000 1.328 66 W CB 0.366 29.622 29.460 -0.339 0.000 1.112 66 W HN 0.592 nan 8.180 nan 0.000 0.546 67 T N -1.837 112.742 114.554 0.042 0.000 2.885 67 T HA 0.260 4.608 4.350 -0.003 0.000 0.322 67 T C -0.937 173.708 174.700 -0.091 0.000 1.387 67 T CA -0.690 61.452 62.100 0.070 0.000 1.041 67 T CB 0.630 69.605 68.868 0.179 0.000 1.287 67 T HN -0.120 nan 8.240 nan 0.000 0.491 68 F N 1.048 121.140 119.950 0.236 0.000 2.653 68 F HA 0.347 4.872 4.527 -0.003 0.000 0.304 68 F C 0.924 176.987 175.800 0.439 0.000 1.092 68 F CA -0.591 57.569 58.000 0.267 0.000 1.279 68 F CB 0.738 39.821 39.000 0.138 0.000 1.044 68 F HN 0.406 nan 8.300 nan 0.000 0.564 69 D N 1.435 122.109 120.400 0.456 0.000 2.347 69 D HA 0.155 4.793 4.640 -0.003 0.000 0.235 69 D C -1.887 174.448 176.300 0.059 0.000 1.149 69 D CA -2.385 51.762 54.000 0.244 0.000 0.850 69 D CB 1.658 42.552 40.800 0.156 0.000 1.061 69 D HN -0.028 nan 8.370 nan 0.000 0.487 70 P HA -0.092 nan 4.420 nan 0.000 0.217 70 P C 0.778 177.770 177.300 -0.513 0.000 1.148 70 P CA 0.932 63.449 63.100 -0.970 0.000 0.828 70 P CB 0.351 31.558 31.700 -0.821 0.000 0.783 71 S N -1.448 114.101 115.700 -0.252 0.000 2.575 71 S HA 0.009 4.477 4.470 -0.003 0.000 0.215 71 S C 0.701 175.244 174.600 -0.095 0.000 0.966 71 S CA -0.085 58.018 58.200 -0.161 0.000 0.911 71 S CB -0.471 62.666 63.200 -0.106 0.000 0.780 71 S HN 0.253 nan 8.310 nan 0.000 0.514 72 E N 2.257 122.419 120.200 -0.064 0.000 2.130 72 E HA 0.274 4.622 4.350 -0.003 0.000 0.284 72 E C -0.821 175.731 176.600 -0.081 0.000 1.018 72 E CA -0.211 56.175 56.400 -0.023 0.000 0.817 72 E CB 0.537 30.273 29.700 0.060 0.000 1.078 72 E HN 0.065 nan 8.360 nan 0.000 0.396 73 S N 3.665 119.311 115.700 -0.090 0.000 2.601 73 S HA 0.264 4.732 4.470 -0.003 0.000 0.271 73 S C 0.073 174.508 174.600 -0.275 0.000 1.305 73 S CA -0.673 57.445 58.200 -0.137 0.000 1.022 73 S CB 0.669 63.822 63.200 -0.080 0.000 0.940 73 S HN 0.626 nan 8.310 nan 0.000 0.525 74 I N 2.375 122.712 120.570 -0.387 0.000 2.287 74 I HA 0.498 4.666 4.170 -0.003 0.000 0.290 74 I C -0.911 175.035 176.117 -0.284 0.000 1.069 74 I CA -0.104 60.776 61.300 -0.700 0.000 1.237 74 I CB -0.140 37.223 38.000 -1.061 0.000 1.418 74 I HN 0.577 nan 8.210 nan 0.000 0.481 75 D N 4.748 125.073 120.400 -0.125 0.000 2.895 75 D HA 0.336 4.974 4.640 -0.003 0.000 0.320 75 D C 0.838 177.267 176.300 0.216 0.000 1.249 75 D CA -0.657 53.383 54.000 0.068 0.000 0.997 75 D CB 0.444 41.265 40.800 0.035 0.000 1.430 75 D HN 0.302 nan 8.370 nan 0.000 0.558 76 I N 0.229 120.915 120.570 0.193 0.000 2.151 76 I HA -0.285 3.883 4.170 -0.003 0.000 0.243 76 I C 2.452 178.672 176.117 0.172 0.000 1.080 76 I CA 2.096 63.522 61.300 0.210 0.000 1.339 76 I CB -0.518 37.545 38.000 0.104 0.000 1.039 76 I HN 0.568 nan 8.210 nan 0.000 0.409 77 A N 0.647 123.527 122.820 0.100 0.000 1.908 77 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 77 A C 2.240 179.849 177.584 0.042 0.000 1.181 77 A CA 1.768 53.840 52.037 0.058 0.000 0.627 77 A CB -1.059 17.965 19.000 0.039 0.000 0.818 77 A HN 0.501 nan 8.150 nan 0.000 0.445 78 F N -0.205 119.663 119.950 -0.136 0.000 2.069 78 F HA -0.184 4.341 4.527 -0.003 0.000 0.298 78 F C 1.854 177.470 175.800 -0.308 0.000 1.113 78 F CA 1.890 59.721 58.000 -0.282 0.000 1.214 78 F CB -0.486 38.209 39.000 -0.509 0.000 0.978 78 F HN 0.200 nan 8.300 nan 0.000 0.474 79 F N -0.023 119.865 119.950 -0.104 0.000 2.186 79 F HA -0.121 4.404 4.527 -0.003 0.000 0.299 79 F C 3.004 178.714 175.800 -0.151 0.000 1.090 79 F CA 1.477 59.360 58.000 -0.195 0.000 1.307 79 F CB -1.416 37.563 39.000 -0.035 0.000 1.019 79 F HN 0.087 nan 8.300 nan 0.000 0.489 80 S N 0.150 115.891 115.700 0.067 0.000 2.356 80 S HA -0.184 4.284 4.470 -0.003 0.000 0.223 80 S C 2.319 176.896 174.600 -0.039 0.000 1.032 80 S CA 1.288 59.501 58.200 0.022 0.000 1.005 80 S CB -0.151 63.056 63.200 0.013 0.000 0.867 80 S HN 0.296 nan 8.310 nan 0.000 0.449 81 R N 0.197 120.639 120.500 -0.097 0.000 2.081 81 R HA 0.047 4.385 4.340 -0.003 0.000 0.235 81 R C 2.667 178.886 176.300 -0.135 0.000 1.131 81 R CA 1.158 57.191 56.100 -0.110 0.000 0.960 81 R CB -0.255 29.971 30.300 -0.123 0.000 0.856 81 R HN 0.295 nan 8.270 nan 0.000 0.436 82 R N 0.805 121.154 120.500 -0.251 0.000 2.075 82 R HA -0.053 4.285 4.340 -0.003 0.000 0.232 82 R C 2.333 178.607 176.300 -0.043 0.000 1.126 82 R CA 1.059 57.033 56.100 -0.210 0.000 0.963 82 R CB -0.635 29.433 30.300 -0.387 0.000 0.858 82 R HN 0.277 nan 8.270 nan 0.000 0.435 83 L N 0.794 122.025 121.223 0.013 0.000 2.056 83 L HA -0.196 4.142 4.340 -0.003 0.000 0.207 83 L C 2.567 179.504 176.870 0.111 0.000 1.078 83 L CA 1.402 56.310 54.840 0.113 0.000 0.749 83 L CB -0.405 41.765 42.059 0.185 0.000 0.901 83 L HN 0.204 nan 8.230 nan 0.000 0.433 84 Q N -0.544 119.286 119.800 0.049 0.000 2.124 84 Q HA -0.240 4.098 4.340 -0.003 0.000 0.202 84 Q C 2.255 178.285 176.000 0.049 0.000 0.977 84 Q CA 1.366 57.193 55.803 0.040 0.000 0.850 84 Q CB -0.116 28.620 28.738 -0.002 0.000 0.901 84 Q HN 0.570 nan 8.270 nan 0.000 0.429 85 Q N 0.077 119.893 119.800 0.027 0.000 2.084 85 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 85 Q C 2.153 178.197 176.000 0.073 0.000 0.978 85 Q CA 1.269 57.090 55.803 0.031 0.000 0.844 85 Q CB -0.178 28.559 28.738 -0.002 0.000 0.898 85 Q HN 0.375 nan 8.270 nan 0.000 0.426 86 A N 0.747 123.619 122.820 0.086 0.000 1.898 86 A HA -0.248 4.070 4.320 -0.003 0.000 0.216 86 A C 2.035 179.706 177.584 0.145 0.000 1.181 86 A CA 1.595 53.709 52.037 0.129 0.000 0.620 86 A CB -0.477 18.594 19.000 0.118 0.000 0.819 86 A HN 0.239 nan 8.150 nan 0.000 0.442 87 Q N 0.454 120.333 119.800 0.132 0.000 2.124 87 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 87 Q C 2.025 178.081 176.000 0.093 0.000 0.977 87 Q CA 2.236 58.110 55.803 0.118 0.000 0.850 87 Q CB -0.346 28.506 28.738 0.189 0.000 0.901 87 Q HN 0.664 nan 8.270 nan 0.000 0.429 88 K N -0.626 119.847 120.400 0.122 0.000 2.074 88 K HA -0.218 4.100 4.320 -0.003 0.000 0.209 88 K C 1.989 178.727 176.600 0.229 0.000 1.048 88 K CA 1.610 57.982 56.287 0.142 0.000 0.926 88 K CB -0.756 31.816 32.500 0.120 0.000 0.713 88 K HN 0.578 nan 8.250 nan 0.000 0.444 89 W N 1.282 122.582 121.300 -0.000 0.000 2.379 89 W HA -0.197 4.462 4.660 -0.002 0.000 0.307 89 W C 1.707 178.232 176.519 0.009 0.000 1.200 89 W CA 0.800 58.150 57.345 0.009 0.000 1.297 89 W CB 0.019 29.467 29.460 -0.019 0.000 1.140 89 W HN 0.074 nan 8.180 nan 0.000 0.507 90 R N 0.970 121.353 120.500 -0.195 0.000 2.189 90 R HA -0.122 4.216 4.340 -0.003 0.000 0.223 90 R C 1.625 177.613 176.300 -0.519 0.000 1.092 90 R CA 1.681 57.401 56.100 -0.634 0.000 0.989 90 R CB -0.910 28.807 30.300 -0.971 0.000 0.876 90 R HN 0.122 nan 8.270 nan 0.000 0.457 91 D N -1.139 119.139 120.400 -0.204 0.000 2.117 91 D HA -0.180 4.458 4.640 -0.003 0.000 0.198 91 D C 1.503 177.759 176.300 -0.073 0.000 0.982 91 D CA 0.843 54.790 54.000 -0.088 0.000 0.828 91 D CB -0.268 40.548 40.800 0.027 0.000 0.967 91 D HN 0.251 nan 8.370 nan 0.000 0.464 92 W N 1.352 122.541 121.300 -0.185 0.000 2.379 92 W HA -0.067 4.591 4.660 -0.002 0.000 0.307 92 W C 2.067 178.412 176.519 -0.291 0.000 1.200 92 W CA 1.022 58.266 57.345 -0.168 0.000 1.297 92 W CB -0.356 29.064 29.460 -0.067 0.000 1.140 92 W HN -0.099 nan 8.180 nan 0.000 0.507 93 L N 0.339 121.390 121.223 -0.287 0.000 2.046 93 L HA -0.212 4.127 4.340 -0.003 0.000 0.208 93 L C 2.718 179.360 176.870 -0.381 0.000 1.077 93 L CA 1.429 56.013 54.840 -0.427 0.000 0.747 93 L CB -1.395 40.331 42.059 -0.556 0.000 0.896 93 L HN 0.093 nan 8.230 nan 0.000 0.432 94 A N -0.318 122.316 122.820 -0.310 0.000 1.883 94 A HA -0.312 4.006 4.320 -0.003 0.000 0.217 94 A C 2.219 179.679 177.584 -0.206 0.000 1.186 94 A CA 2.103 54.042 52.037 -0.164 0.000 0.624 94 A CB -0.591 18.388 19.000 -0.034 0.000 0.822 94 A HN 0.457 nan 8.150 nan 0.000 0.444 95 Q N -0.567 119.075 119.800 -0.264 0.000 2.079 95 Q HA -0.192 4.146 4.340 -0.003 0.000 0.200 95 Q C 2.080 177.870 176.000 -0.351 0.000 0.974 95 Q CA 2.134 57.776 55.803 -0.268 0.000 0.840 95 Q CB -0.137 28.438 28.738 -0.271 0.000 0.898 95 Q HN 0.477 nan 8.270 nan 0.000 0.430 96 K N 0.404 120.468 120.400 -0.561 0.000 2.025 96 K HA -0.113 4.206 4.320 -0.003 0.000 0.207 96 K C 0.638 177.036 176.600 -0.337 0.000 1.049 96 K CA 1.876 57.821 56.287 -0.570 0.000 0.933 96 K CB -0.005 31.877 32.500 -1.029 0.000 0.714 96 K HN 0.252 nan 8.250 nan 0.000 0.438 97 D N -0.716 119.478 120.400 -0.344 0.000 2.342 97 D HA 0.172 4.810 4.640 -0.003 0.000 0.221 97 D C -0.031 175.999 176.300 -0.451 0.000 1.101 97 D CA 0.699 54.452 54.000 -0.412 0.000 0.837 97 D CB 0.275 40.801 40.800 -0.457 0.000 0.938 97 D HN 0.392 nan 8.370 nan 0.000 0.508 98 G N 1.610 110.251 108.800 -0.266 0.000 2.350 98 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.298 98 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.298 98 G C 0.014 174.821 174.900 -0.156 0.000 1.037 98 G CA 0.041 45.034 45.100 -0.179 0.000 1.074 98 G HN 0.316 nan 8.290 nan 0.000 0.511 99 L N -0.589 120.562 121.223 -0.120 0.000 2.322 99 L HA 0.598 4.936 4.340 -0.003 0.000 0.279 99 L C 0.968 177.848 176.870 0.016 0.000 1.036 99 L CA -0.633 54.184 54.840 -0.038 0.000 0.807 99 L CB 1.624 43.703 42.059 0.033 0.000 1.226 99 L HN 0.227 nan 8.230 nan 0.000 0.433 100 D N -0.337 120.059 120.400 -0.006 0.000 2.474 100 D HA 0.112 4.750 4.640 -0.003 0.000 0.213 100 D C -0.266 175.952 176.300 -0.137 0.000 1.120 100 D CA 0.215 54.196 54.000 -0.032 0.000 0.836 100 D CB 0.803 41.591 40.800 -0.020 0.000 1.019 100 D HN 0.444 nan 8.370 nan 0.000 0.507 101 S N -0.744 114.855 115.700 -0.169 0.000 2.556 101 S HA 0.668 5.136 4.470 -0.003 0.000 0.271 101 S C -1.558 172.841 174.600 -0.336 0.000 1.135 101 S CA -0.789 57.176 58.200 -0.391 0.000 0.858 101 S CB 1.678 64.833 63.200 -0.075 0.000 1.114 101 S HN 0.243 nan 8.310 nan 0.000 0.468 102 Y N -1.408 118.784 120.300 -0.180 0.000 2.810 102 Y HA 0.590 5.139 4.550 -0.003 0.000 0.355 102 Y C -1.033 174.734 175.900 -0.223 0.000 1.211 102 Y CA -1.399 56.617 58.100 -0.139 0.000 1.112 102 Y CB 0.470 38.863 38.460 -0.111 0.000 1.383 102 Y HN 0.675 nan 8.280 nan 0.000 0.458 103 R N 1.597 122.146 120.500 0.083 0.000 2.267 103 R HA 0.433 4.771 4.340 -0.003 0.000 0.319 103 R C -0.007 176.341 176.300 0.080 0.000 1.067 103 R CA -0.476 55.580 56.100 -0.074 0.000 0.936 103 R CB 0.829 30.892 30.300 -0.394 0.000 1.006 103 R HN 0.857 nan 8.270 nan 0.000 0.452 104 L N 6.624 127.902 121.223 0.092 0.000 2.084 104 L HA 0.230 4.568 4.340 -0.003 0.000 0.202 104 L C 0.470 177.388 176.870 0.080 0.000 1.074 104 L CA 1.379 56.295 54.840 0.126 0.000 0.757 104 L CB 0.054 42.171 42.059 0.097 0.000 0.918 104 L HN 0.722 nan 8.230 nan 0.000 0.444 105 I N -2.181 118.423 120.570 0.057 0.000 2.436 105 I HA 0.661 4.829 4.170 -0.003 0.000 0.289 105 I C -0.367 175.788 176.117 0.065 0.000 1.010 105 I CA -0.813 60.535 61.300 0.080 0.000 1.098 105 I CB 1.737 39.802 38.000 0.108 0.000 1.266 105 I HN -0.020 nan 8.210 nan 0.000 0.434 106 A N 5.225 128.094 122.820 0.081 0.000 3.249 106 A HA 0.714 5.032 4.320 -0.003 0.000 0.297 106 A C 1.064 178.731 177.584 0.137 0.000 1.302 106 A CA 0.117 52.211 52.037 0.095 0.000 1.074 106 A CB -0.900 18.162 19.000 0.104 0.000 1.132 106 A HN 1.539 nan 8.150 nan 0.000 0.575 107 G N 1.206 110.087 108.800 0.135 0.000 2.672 107 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.324 107 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.324 107 G C 0.860 175.826 174.900 0.109 0.000 1.286 107 G CA 1.062 46.245 45.100 0.138 0.000 1.004 107 G HN 0.562 nan 8.290 nan 0.000 0.548 108 E N 0.274 120.491 120.200 0.029 0.000 2.147 108 E HA -0.052 4.296 4.350 -0.003 0.000 0.199 108 E C 2.872 179.471 176.600 -0.001 0.000 1.005 108 E CA 1.782 58.122 56.400 -0.101 0.000 0.810 108 E CB -0.343 29.007 29.700 -0.584 0.000 0.736 108 E HN 0.356 nan 8.360 nan 0.000 0.460 109 S N 0.260 116.016 115.700 0.093 0.000 2.515 109 S HA -0.050 4.418 4.470 -0.003 0.000 0.231 109 S C 0.577 175.224 174.600 0.078 0.000 0.987 109 S CA 0.627 58.890 58.200 0.106 0.000 0.936 109 S CB 0.117 63.408 63.200 0.153 0.000 0.766 109 S HN 0.221 nan 8.310 nan 0.000 0.528 110 D N 0.107 120.561 120.400 0.090 0.000 2.501 110 D HA 0.267 4.905 4.640 -0.003 0.000 0.224 110 D C 1.085 177.436 176.300 0.084 0.000 1.202 110 D CA 0.194 54.243 54.000 0.081 0.000 0.829 110 D CB 0.695 41.554 40.800 0.099 0.000 1.023 110 D HN 0.391 nan 8.370 nan 0.000 0.499 111 G N 1.432 110.292 108.800 0.101 0.000 2.160 111 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.251 111 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.251 111 G C 0.332 175.384 174.900 0.253 0.000 1.008 111 G CA -0.110 45.078 45.100 0.145 0.000 0.724 111 G HN 0.382 nan 8.290 nan 0.000 0.514 112 L N 0.204 121.588 121.223 0.267 0.000 2.551 112 L HA 0.274 4.612 4.340 -0.003 0.000 0.248 112 L C -2.380 174.686 176.870 0.327 0.000 1.509 112 L CA -1.944 53.181 54.840 0.474 0.000 0.842 112 L CB 1.753 44.073 42.059 0.436 0.000 1.087 112 L HN -0.133 nan 8.230 nan 0.000 0.512 113 P HA 0.021 nan 4.420 nan 0.000 0.261 113 P C 1.058 178.352 177.300 -0.010 0.000 1.173 113 P CA 1.104 64.194 63.100 -0.017 0.000 0.760 113 P CB 0.781 32.380 31.700 -0.168 0.000 0.783 114 G N 2.418 111.247 108.800 0.047 0.000 2.205 114 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.261 114 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.261 114 G C 0.083 175.054 174.900 0.118 0.000 0.980 114 G CA -0.217 44.915 45.100 0.052 0.000 0.632 114 G HN 0.502 nan 8.290 nan 0.000 0.533 115 I N 1.338 122.012 120.570 0.174 0.000 2.378 115 I HA 0.579 4.747 4.170 -0.003 0.000 0.291 115 I C 0.183 176.383 176.117 0.138 0.000 0.992 115 I CA -0.471 60.936 61.300 0.178 0.000 1.154 115 I CB 2.154 40.311 38.000 0.262 0.000 1.315 115 I HN 0.111 nan 8.210 nan 0.000 0.448 116 T N 7.200 121.814 114.554 0.101 0.000 2.861 116 T HA 0.737 5.085 4.350 -0.003 0.000 0.287 116 T C -0.954 173.779 174.700 0.056 0.000 1.003 116 T CA -0.411 61.736 62.100 0.077 0.000 0.977 116 T CB 0.962 69.871 68.868 0.069 0.000 0.996 116 T HN 0.407 nan 8.240 nan 0.000 0.448 117 I N 3.792 124.381 120.570 0.032 0.000 2.534 117 I HA 0.401 4.569 4.170 -0.003 0.000 0.288 117 I C -1.146 174.934 176.117 -0.061 0.000 1.077 117 I CA -0.919 60.382 61.300 0.001 0.000 1.051 117 I CB 2.243 40.246 38.000 0.005 0.000 1.234 117 I HN 0.554 nan 8.210 nan 0.000 0.425 118 D N 4.782 125.109 120.400 -0.122 0.000 2.362 118 D HA 0.393 5.031 4.640 -0.003 0.000 0.247 118 D C -0.478 175.524 176.300 -0.497 0.000 1.050 118 D CA -0.593 53.203 54.000 -0.339 0.000 0.839 118 D CB 2.304 42.845 40.800 -0.432 0.000 1.283 118 D HN 0.256 nan 8.370 nan 0.000 0.477 119 R N 1.634 121.748 120.500 -0.645 0.000 2.265 119 R HA 0.458 4.796 4.340 -0.003 0.000 0.319 119 R C -1.549 174.285 176.300 -0.776 0.000 1.006 119 R CA -0.280 55.442 56.100 -0.629 0.000 0.880 119 R CB 0.109 29.935 30.300 -0.790 0.000 1.077 119 R HN 0.189 nan 8.270 nan 0.000 0.454 120 F N 5.069 124.940 119.950 -0.132 0.000 2.532 120 F HA 0.452 4.977 4.527 -0.003 0.000 0.365 120 F C 1.165 176.966 175.800 0.002 0.000 1.112 120 F CA 0.021 57.972 58.000 -0.081 0.000 1.082 120 F CB 1.572 40.540 39.000 -0.054 0.000 1.319 120 F HN 0.859 nan 8.300 nan 0.000 0.457 121 G N 3.417 112.267 108.800 0.082 0.000 2.596 121 G HA2 -0.422 3.536 3.960 -0.003 0.000 0.304 121 G HA3 -0.422 3.536 3.960 -0.003 0.000 0.304 121 G C 0.733 175.658 174.900 0.042 0.000 1.189 121 G CA 0.687 45.833 45.100 0.076 0.000 0.986 121 G HN 0.547 nan 8.290 nan 0.000 0.548 122 N N 0.771 119.509 118.700 0.063 0.000 2.295 122 N HA 0.460 5.198 4.740 -0.003 0.000 0.221 122 N C -0.573 174.768 175.510 -0.281 0.000 1.129 122 N CA 0.122 53.100 53.050 -0.121 0.000 0.836 122 N CB 0.031 38.395 38.487 -0.204 0.000 1.040 122 N HN 0.284 nan 8.380 nan 0.000 0.494 123 F N 0.132 120.076 119.950 -0.009 0.000 2.508 123 F HA 0.486 5.011 4.527 -0.004 0.000 0.325 123 F C -0.106 175.684 175.800 -0.017 0.000 1.090 123 F CA -0.881 57.131 58.000 0.020 0.000 0.945 123 F CB 1.440 40.478 39.000 0.064 0.000 1.156 123 F HN -0.269 nan 8.300 nan 0.000 0.463 124 L N 4.011 125.325 121.223 0.152 0.000 2.305 124 L HA 0.618 4.957 4.340 -0.003 0.000 0.284 124 L C -1.041 175.916 176.870 0.145 0.000 1.013 124 L CA -0.879 53.982 54.840 0.035 0.000 0.819 124 L CB 1.648 43.675 42.059 -0.054 0.000 1.227 124 L HN 0.290 nan 8.230 nan 0.000 0.417 125 V N 4.720 124.714 119.914 0.134 0.000 2.384 125 V HA 0.394 4.512 4.120 -0.003 0.000 0.287 125 V C -0.045 176.119 176.094 0.116 0.000 1.020 125 V CA -0.576 61.845 62.300 0.202 0.000 0.850 125 V CB 1.802 33.808 31.823 0.304 0.000 0.987 125 V HN 0.391 nan 8.190 nan 0.000 0.436 126 L N 4.554 125.840 121.223 0.105 0.000 2.360 126 L HA 0.597 4.935 4.340 -0.003 0.000 0.271 126 L C 0.125 177.033 176.870 0.064 0.000 1.057 126 L CA 0.025 54.902 54.840 0.062 0.000 0.803 126 L CB 1.369 43.447 42.059 0.031 0.000 1.207 126 L HN 0.645 nan 8.230 nan 0.000 0.445 127 Q N 3.430 123.264 119.800 0.056 0.000 2.444 127 Q HA 0.422 4.760 4.340 -0.003 0.000 0.251 127 Q C -1.473 174.559 176.000 0.053 0.000 0.939 127 Q CA -0.256 55.578 55.803 0.052 0.000 0.740 127 Q CB 1.845 30.616 28.738 0.055 0.000 1.308 127 Q HN 0.462 nan 8.270 nan 0.000 0.461 128 L N 4.354 125.603 121.223 0.043 0.000 2.288 128 L HA 0.310 4.648 4.340 -0.003 0.000 0.283 128 L C 0.825 177.721 176.870 0.043 0.000 1.072 128 L CA -0.054 54.820 54.840 0.055 0.000 0.862 128 L CB 0.395 42.481 42.059 0.046 0.000 1.245 128 L HN 0.593 nan 8.230 nan 0.000 0.432 129 L N 1.064 122.314 121.223 0.045 0.000 2.513 129 L HA 0.116 4.454 4.340 -0.003 0.000 0.222 129 L C 1.196 178.061 176.870 -0.008 0.000 1.096 129 L CA 0.173 55.025 54.840 0.020 0.000 0.857 129 L CB 0.123 42.198 42.059 0.026 0.000 1.026 129 L HN 0.642 nan 8.230 nan 0.000 0.469 130 S N -1.009 114.686 115.700 -0.008 0.000 2.704 130 S HA 0.623 5.091 4.470 -0.003 0.000 0.305 130 S C 1.003 175.588 174.600 -0.025 0.000 1.107 130 S CA -0.156 58.005 58.200 -0.064 0.000 0.993 130 S CB 2.248 65.370 63.200 -0.131 0.000 1.110 130 S HN 0.028 nan 8.310 nan 0.000 0.534 131 A N 1.309 124.091 122.820 -0.064 0.000 1.908 131 A HA 0.130 4.448 4.320 -0.003 0.000 0.218 131 A C 2.120 179.756 177.584 0.087 0.000 1.181 131 A CA 1.892 53.922 52.037 -0.012 0.000 0.627 131 A CB -1.820 17.130 19.000 -0.083 0.000 0.818 131 A HN 1.225 nan 8.150 nan 0.000 0.445 132 G N -0.622 108.207 108.800 0.048 0.000 2.422 132 G HA2 0.013 3.971 3.960 -0.003 0.000 0.218 132 G HA3 0.013 3.971 3.960 -0.003 0.000 0.218 132 G C 1.727 176.933 174.900 0.509 0.000 1.146 132 G CA 1.433 46.688 45.100 0.258 0.000 0.769 132 G HN 0.794 nan 8.290 nan 0.000 0.547 133 A N 0.840 123.856 122.820 0.327 0.000 1.877 133 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 133 A C 2.198 179.908 177.584 0.210 0.000 1.186 133 A CA 2.270 54.503 52.037 0.326 0.000 0.620 133 A CB -0.442 18.674 19.000 0.194 0.000 0.822 133 A HN 0.387 nan 8.150 nan 0.000 0.443 134 E N -1.163 119.134 120.200 0.161 0.000 2.072 134 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 134 E C 1.787 178.465 176.600 0.129 0.000 0.985 134 E CA 1.569 58.033 56.400 0.106 0.000 0.801 134 E CB -0.584 29.163 29.700 0.080 0.000 0.750 134 E HN 0.651 nan 8.360 nan 0.000 0.452 135 Y N 0.840 121.196 120.300 0.093 0.000 2.165 135 Y HA -0.177 4.371 4.550 -0.003 0.000 0.286 135 Y C 1.630 177.580 175.900 0.085 0.000 1.155 135 Y CA 1.921 60.080 58.100 0.098 0.000 1.164 135 Y CB 0.152 38.699 38.460 0.145 0.000 0.978 135 Y HN 0.088 nan 8.280 nan 0.000 0.513 136 Q N 0.483 120.448 119.800 0.275 0.000 2.322 136 Q HA -0.004 4.334 4.340 -0.003 0.000 0.203 136 Q C 1.946 177.852 176.000 -0.156 0.000 0.923 136 Q CA 0.222 56.074 55.803 0.081 0.000 0.949 136 Q CB -0.127 28.714 28.738 0.172 0.000 1.039 136 Q HN 0.581 nan 8.270 nan 0.000 0.496 137 R N 1.063 121.504 120.500 -0.097 0.000 2.112 137 R HA -0.232 4.107 4.340 -0.003 0.000 0.242 137 R C 1.923 178.131 176.300 -0.153 0.000 1.137 137 R CA 1.786 57.812 56.100 -0.124 0.000 0.944 137 R CB -0.103 30.153 30.300 -0.074 0.000 0.857 137 R HN 0.229 nan 8.270 nan 0.000 0.435 138 A N 0.560 123.299 122.820 -0.135 0.000 1.883 138 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 138 A C 2.408 179.924 177.584 -0.113 0.000 1.186 138 A CA 1.921 53.892 52.037 -0.111 0.000 0.624 138 A CB -0.916 18.023 19.000 -0.101 0.000 0.822 138 A HN 0.599 nan 8.150 nan 0.000 0.444 139 A N -0.625 122.117 122.820 -0.130 0.000 1.902 139 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 139 A C 2.152 179.614 177.584 -0.203 0.000 1.181 139 A CA 1.766 53.752 52.037 -0.085 0.000 0.623 139 A CB -0.658 18.375 19.000 0.054 0.000 0.818 139 A HN 0.746 nan 8.150 nan 0.000 0.443 140 L N 0.025 120.942 121.223 -0.511 0.000 2.012 140 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 140 L C 2.122 178.884 176.870 -0.180 0.000 1.073 140 L CA 1.786 56.308 54.840 -0.529 0.000 0.748 140 L CB -0.449 41.260 42.059 -0.583 0.000 0.891 140 L HN 0.344 nan 8.230 nan 0.000 0.431 141 I N -0.678 119.811 120.570 -0.136 0.000 2.208 141 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 141 I C 2.526 178.629 176.117 -0.023 0.000 1.097 141 I CA 1.459 62.725 61.300 -0.057 0.000 1.363 141 I CB -1.628 36.339 38.000 -0.055 0.000 1.051 141 I HN 0.275 nan 8.210 nan 0.000 0.413 142 S N 1.071 116.753 115.700 -0.031 0.000 2.370 142 S HA -0.144 4.324 4.470 -0.003 0.000 0.226 142 S C 2.258 176.867 174.600 0.014 0.000 1.033 142 S CA 1.410 59.607 58.200 -0.006 0.000 1.011 142 S CB -0.347 62.851 63.200 -0.002 0.000 0.852 142 S HN 0.564 nan 8.310 nan 0.000 0.457 143 A N 1.483 124.320 122.820 0.029 0.000 1.877 143 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 143 A C 2.141 179.762 177.584 0.060 0.000 1.186 143 A CA 1.206 53.276 52.037 0.055 0.000 0.620 143 A CB -0.797 18.273 19.000 0.116 0.000 0.822 143 A HN 0.445 nan 8.150 nan 0.000 0.443 144 L N -0.805 120.475 121.223 0.094 0.000 2.042 144 L HA -0.275 4.063 4.340 -0.003 0.000 0.210 144 L C 2.915 179.883 176.870 0.164 0.000 1.076 144 L CA 1.708 56.668 54.840 0.201 0.000 0.749 144 L CB -0.613 41.539 42.059 0.155 0.000 0.893 144 L HN 0.506 nan 8.230 nan 0.000 0.432 145 Q N -0.938 118.907 119.800 0.075 0.000 2.170 145 Q HA -0.162 4.176 4.340 -0.003 0.000 0.203 145 Q C 2.146 178.153 176.000 0.012 0.000 0.976 145 Q CA 1.874 57.705 55.803 0.046 0.000 0.858 145 Q CB -0.179 28.571 28.738 0.020 0.000 0.907 145 Q HN 0.493 nan 8.270 nan 0.000 0.433 146 T N 1.125 115.673 114.554 -0.011 0.000 2.812 146 T HA -0.032 4.316 4.350 -0.003 0.000 0.264 146 T C 1.813 176.444 174.700 -0.115 0.000 1.042 146 T CA 0.786 62.858 62.100 -0.046 0.000 1.140 146 T CB -0.037 68.809 68.868 -0.037 0.000 0.870 146 T HN 0.164 nan 8.240 nan 0.000 0.445 147 L N -0.867 120.233 121.223 -0.205 0.000 2.270 147 L HA 0.095 4.433 4.340 -0.003 0.000 0.210 147 L C 0.297 176.727 176.870 -0.734 0.000 1.104 147 L CA 0.920 55.450 54.840 -0.516 0.000 0.804 147 L CB -0.021 41.591 42.059 -0.746 0.000 0.937 147 L HN 0.298 nan 8.230 nan 0.000 0.450 148 Y N -1.102 119.201 120.300 0.005 0.000 2.473 148 Y HA 0.259 4.807 4.550 -0.003 0.000 0.345 148 Y C -1.557 174.333 175.900 -0.017 0.000 0.932 148 Y CA -2.386 55.713 58.100 -0.003 0.000 1.124 148 Y CB -0.322 38.139 38.460 0.002 0.000 1.162 148 Y HN -0.064 nan 8.280 nan 0.000 0.629 149 P HA -0.222 nan 4.420 nan 0.000 0.217 149 P C 0.411 177.721 177.300 0.017 0.000 1.148 149 P CA 1.747 64.861 63.100 0.023 0.000 0.828 149 P CB 0.526 32.224 31.700 -0.004 0.000 0.783 150 E N -1.405 118.807 120.200 0.021 0.000 2.442 150 E HA 0.036 4.384 4.350 -0.003 0.000 0.195 150 E C 0.575 177.145 176.600 -0.049 0.000 1.030 150 E CA -0.152 56.240 56.400 -0.013 0.000 0.869 150 E CB -0.149 29.545 29.700 -0.010 0.000 0.857 150 E HN 0.246 nan 8.360 nan 0.000 0.505 151 C N 1.174 120.462 119.300 -0.020 0.000 2.459 151 C HA 0.357 4.815 4.460 -0.003 0.000 0.374 151 C C 0.804 175.720 174.990 -0.124 0.000 1.241 151 C CA -0.709 58.253 59.018 -0.093 0.000 2.352 151 C CB 0.871 28.587 27.740 -0.040 0.000 2.490 151 C HN 0.165 nan 8.230 nan 0.000 0.583 152 S N 1.338 116.881 115.700 -0.261 0.000 2.585 152 S HA 0.617 5.085 4.470 -0.003 0.000 0.277 152 S C -0.455 174.156 174.600 0.018 0.000 1.241 152 S CA -0.300 57.797 58.200 -0.171 0.000 1.041 152 S CB 0.499 63.468 63.200 -0.386 0.000 0.987 152 S HN 0.502 nan 8.310 nan 0.000 0.512 153 I N 2.648 123.276 120.570 0.096 0.000 2.406 153 I HA 0.402 4.570 4.170 -0.003 0.000 0.290 153 I C -1.154 175.087 176.117 0.207 0.000 0.999 153 I CA -0.635 60.744 61.300 0.132 0.000 1.124 153 I CB 1.274 39.309 38.000 0.058 0.000 1.289 153 I HN 0.581 nan 8.210 nan 0.000 0.441 154 Y N 4.619 124.988 120.300 0.116 0.000 2.499 154 Y HA 0.411 4.959 4.550 -0.002 0.000 0.347 154 Y C -0.815 175.118 175.900 0.054 0.000 0.987 154 Y CA -0.700 57.454 58.100 0.090 0.000 1.044 154 Y CB 1.758 40.281 38.460 0.104 0.000 1.245 154 Y HN 0.460 nan 8.280 nan 0.000 0.461 155 D N 3.577 123.749 120.400 -0.380 0.000 2.303 155 D HA 0.336 4.974 4.640 -0.003 0.000 0.236 155 D C -0.665 175.593 176.300 -0.069 0.000 1.068 155 D CA -0.374 53.526 54.000 -0.167 0.000 0.830 155 D CB 0.782 41.463 40.800 -0.199 0.000 1.109 155 D HN 0.401 nan 8.370 nan 0.000 0.496 156 R N 2.713 123.258 120.500 0.075 0.000 2.989 156 R HA 0.220 4.558 4.340 -0.003 0.000 0.340 156 R C -0.051 176.283 176.300 0.058 0.000 1.205 156 R CA -0.275 55.889 56.100 0.106 0.000 1.235 156 R CB 0.086 30.479 30.300 0.155 0.000 1.394 156 R HN 0.207 nan 8.270 nan 0.000 0.598 157 S N 1.382 117.097 115.700 0.025 0.000 2.768 157 S HA -0.025 4.443 4.470 -0.003 0.000 0.246 157 S C 0.446 175.057 174.600 0.018 0.000 1.006 157 S CA -0.219 57.993 58.200 0.019 0.000 1.075 157 S CB -0.086 63.118 63.200 0.006 0.000 0.786 157 S HN 0.350 nan 8.310 nan 0.000 0.468 158 D N 1.420 121.837 120.400 0.028 0.000 3.057 158 D HA 0.106 4.745 4.640 -0.003 0.000 0.246 158 D C -0.304 176.011 176.300 0.024 0.000 1.238 158 D CA -0.185 53.833 54.000 0.029 0.000 0.949 158 D CB 0.053 40.880 40.800 0.045 0.000 1.086 158 D HN 0.044 nan 8.370 nan 0.000 0.487 159 V N 0.810 120.733 119.914 0.016 0.000 2.448 159 V HA 0.416 4.534 4.120 -0.003 0.000 0.295 159 V C 1.512 177.608 176.094 0.004 0.000 1.025 159 V CA -0.719 61.586 62.300 0.009 0.000 0.859 159 V CB 1.439 33.266 31.823 0.007 0.000 0.988 159 V HN 0.339 nan 8.190 nan 0.000 0.431 160 A N 3.794 126.615 122.820 0.002 0.000 2.032 160 A HA -0.130 4.188 4.320 -0.003 0.000 0.221 160 A C 2.088 179.671 177.584 -0.003 0.000 1.165 160 A CA 2.192 54.229 52.037 0.000 0.000 0.645 160 A CB -0.344 18.656 19.000 -0.000 0.000 0.807 160 A HN 0.826 nan 8.150 nan 0.000 0.453 161 V N -0.103 119.810 119.914 -0.002 0.000 2.688 161 V HA -0.252 3.866 4.120 -0.003 0.000 0.256 161 V C 2.446 178.529 176.094 -0.018 0.000 1.084 161 V CA 2.228 64.525 62.300 -0.006 0.000 1.103 161 V CB -0.725 31.099 31.823 0.002 0.000 0.688 161 V HN 0.633 nan 8.190 nan 0.000 0.480 162 R N -0.437 120.055 120.500 -0.012 0.000 2.152 162 R HA -0.147 4.191 4.340 -0.003 0.000 0.232 162 R C 2.285 178.571 176.300 -0.023 0.000 1.117 162 R CA 1.415 57.504 56.100 -0.017 0.000 0.981 162 R CB -0.195 30.101 30.300 -0.007 0.000 0.870 162 R HN 0.519 nan 8.270 nan 0.000 0.451 163 K N 0.435 120.823 120.400 -0.019 0.000 2.148 163 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 163 K C 1.773 178.354 176.600 -0.032 0.000 1.050 163 K CA 1.134 57.409 56.287 -0.021 0.000 0.942 163 K CB 0.054 32.546 32.500 -0.013 0.000 0.724 163 K HN 0.089 nan 8.250 nan 0.000 0.446 164 K N 0.723 121.101 120.400 -0.037 0.000 2.280 164 K HA -0.097 4.221 4.320 -0.003 0.000 0.202 164 K C 1.229 177.783 176.600 -0.077 0.000 1.047 164 K CA 0.849 57.105 56.287 -0.051 0.000 0.942 164 K CB 0.187 32.657 32.500 -0.051 0.000 0.739 164 K HN 0.107 nan 8.250 nan 0.000 0.457 165 E N 0.202 120.357 120.200 -0.076 0.000 2.474 165 E HA 0.092 4.440 4.350 -0.003 0.000 0.195 165 E C 0.684 177.238 176.600 -0.078 0.000 1.039 165 E CA 0.222 56.564 56.400 -0.097 0.000 0.881 165 E CB 0.653 30.297 29.700 -0.093 0.000 0.970 165 E HN 0.364 nan 8.360 nan 0.000 0.486 169 L N 0.769 121.994 121.223 0.002 0.000 2.418 169 L HA 0.586 4.924 4.340 -0.003 0.000 0.265 169 L C 0.729 177.601 176.870 0.002 0.000 1.143 169 L CA 0.533 55.376 54.840 0.005 0.000 0.809 169 L CB 0.987 43.052 42.059 0.010 0.000 1.124 169 L HN 0.574 nan 8.230 nan 0.000 0.456 170 T N 2.165 116.718 114.554 -0.001 0.000 2.889 170 T HA 0.675 5.023 4.350 -0.003 0.000 0.315 170 T C -1.709 172.976 174.700 -0.024 0.000 1.291 170 T CA -0.546 61.546 62.100 -0.014 0.000 1.028 170 T CB 1.186 70.040 68.868 -0.023 0.000 1.235 170 T HN 0.733 nan 8.240 nan 0.000 0.491 171 Q N 1.738 121.509 119.800 -0.048 0.000 2.633 171 Q HA 0.686 5.024 4.340 -0.003 0.000 0.289 171 Q C -0.556 175.334 176.000 -0.183 0.000 0.940 171 Q CA -0.903 54.846 55.803 -0.090 0.000 0.785 171 Q CB 1.374 30.114 28.738 0.003 0.000 1.467 171 Q HN 1.400 nan 8.270 nan 0.000 0.401 172 G N 0.447 108.964 108.800 -0.472 0.000 2.361 172 G HA2 0.170 4.128 3.960 -0.003 0.000 0.331 172 G HA3 0.170 4.128 3.960 -0.003 0.000 0.331 172 G C -3.231 171.075 174.900 -0.990 0.000 1.324 172 G CA -0.466 44.288 45.100 -0.577 0.000 0.984 172 G HN 0.581 nan 8.290 nan 0.000 0.586 173 P HA 0.364 nan 4.420 nan 0.000 0.271 173 P C 0.439 177.638 177.300 -0.168 0.000 1.218 173 P CA -0.006 62.956 63.100 -0.230 0.000 0.780 173 P CB 1.808 33.545 31.700 0.063 0.000 0.901 174 V N 1.030 120.894 119.914 -0.082 0.000 3.090 174 V HA 0.179 4.297 4.120 -0.003 0.000 0.237 174 V C 1.148 177.236 176.094 -0.010 0.000 1.209 174 V CA 1.277 63.544 62.300 -0.055 0.000 1.209 174 V CB 0.505 32.299 31.823 -0.049 0.000 0.971 174 V HN 0.742 nan 8.190 nan 0.000 0.477 175 T N -2.003 112.566 114.554 0.025 0.000 2.786 175 T HA 0.541 4.890 4.350 -0.003 0.000 0.316 175 T C -0.139 174.584 174.700 0.038 0.000 1.503 175 T CA 0.705 62.819 62.100 0.024 0.000 1.019 175 T CB 1.202 70.077 68.868 0.011 0.000 1.415 175 T HN 1.215 nan 8.240 nan 0.000 0.496 176 G N 2.083 110.892 108.800 0.016 0.000 2.562 176 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.250 176 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.250 176 G C -0.235 174.685 174.900 0.033 0.000 1.269 176 G CA 0.488 45.585 45.100 -0.004 0.000 0.919 176 G HN 1.218 nan 8.290 nan 0.000 0.574 177 E N -0.501 119.708 120.200 0.016 0.000 2.349 177 E HA 0.595 4.944 4.350 -0.003 0.000 0.262 177 E C -0.111 176.641 176.600 0.254 0.000 1.088 177 E CA -0.980 55.477 56.400 0.095 0.000 0.899 177 E CB 1.521 31.258 29.700 0.062 0.000 1.044 177 E HN 0.745 nan 8.360 nan 0.000 0.420 178 L N 2.744 124.104 121.223 0.227 0.000 2.371 178 L HA 0.311 4.649 4.340 -0.003 0.000 0.272 178 L C -2.228 174.759 176.870 0.195 0.000 1.124 178 L CA -1.977 53.001 54.840 0.229 0.000 0.816 178 L CB 0.590 42.727 42.059 0.131 0.000 1.129 178 L HN 0.548 nan 8.230 nan 0.000 0.448 179 P HA 0.226 nan 4.420 nan 0.000 0.272 179 P C -2.794 174.317 177.300 -0.315 0.000 1.223 179 P CA -1.122 61.641 63.100 -0.562 0.000 0.784 179 P CB -0.083 30.943 31.700 -1.124 0.000 0.923 180 P HA 0.087 nan 4.420 nan 0.000 0.276 180 P C 0.595 177.769 177.300 -0.210 0.000 1.261 180 P CA -0.231 62.770 63.100 -0.165 0.000 0.800 180 P CB 0.595 32.225 31.700 -0.116 0.000 1.066 181 A N 1.718 124.456 122.820 -0.137 0.000 1.908 181 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 181 A C 1.225 178.709 177.584 -0.166 0.000 1.181 181 A CA 1.362 53.327 52.037 -0.121 0.000 0.627 181 A CB -0.842 18.115 19.000 -0.072 0.000 0.818 181 A HN 0.528 nan 8.150 nan 0.000 0.445 182 L N -0.555 120.568 121.223 -0.166 0.000 2.409 182 L HA 0.557 4.895 4.340 -0.003 0.000 0.272 182 L C -1.215 175.542 176.870 -0.188 0.000 0.980 182 L CA -0.665 54.062 54.840 -0.188 0.000 0.826 182 L CB 2.052 44.017 42.059 -0.156 0.000 1.268 182 L HN 0.284 nan 8.230 nan 0.000 0.407 183 L N 6.626 127.710 121.223 -0.232 0.000 2.333 183 L HA 0.703 5.041 4.340 -0.003 0.000 0.280 183 L C -2.484 174.285 176.870 -0.168 0.000 1.004 183 L CA -1.564 53.162 54.840 -0.191 0.000 0.820 183 L CB 1.912 43.822 42.059 -0.249 0.000 1.247 183 L HN 0.231 nan 8.230 nan 0.000 0.416 184 P HA 0.316 nan 4.420 nan 0.000 0.286 184 P C -0.967 176.292 177.300 -0.068 0.000 1.269 184 P CA -0.173 62.867 63.100 -0.100 0.000 0.787 184 P CB 1.138 32.796 31.700 -0.071 0.000 0.920 185 I N -0.892 119.632 120.570 -0.077 0.000 3.067 185 I HA 0.651 4.819 4.170 -0.003 0.000 0.312 185 I C -0.567 175.532 176.117 -0.029 0.000 1.073 185 I CA -1.343 59.943 61.300 -0.024 0.000 1.016 185 I CB 2.719 40.737 38.000 0.032 0.000 1.227 185 I HN 0.154 nan 8.210 nan 0.000 0.456 186 E N 1.573 121.767 120.200 -0.010 0.000 2.266 186 E HA 0.443 4.792 4.350 -0.003 0.000 0.268 186 E C -1.610 174.984 176.600 -0.009 0.000 0.879 186 E CA -0.687 55.705 56.400 -0.013 0.000 0.762 186 E CB 2.557 32.245 29.700 -0.019 0.000 1.199 186 E HN 0.732 nan 8.360 nan 0.000 0.422 187 E N 2.881 123.080 120.200 -0.002 0.000 2.307 187 E HA 0.235 4.583 4.350 -0.003 0.000 0.280 187 E C -0.762 175.863 176.600 0.042 0.000 0.900 187 E CA -0.767 55.622 56.400 -0.018 0.000 0.790 187 E CB 0.842 30.583 29.700 0.068 0.000 1.261 187 E HN 0.566 nan 8.360 nan 0.000 0.405 188 H N 1.713 120.783 119.070 0.000 0.000 2.692 188 H HA -0.201 4.353 4.556 -0.004 0.000 0.316 188 H C 0.715 176.041 175.328 -0.004 0.000 1.176 188 H CA 1.574 57.619 56.048 -0.005 0.000 1.142 188 H CB -1.490 28.273 29.762 0.002 0.000 1.475 188 H HN 1.351 nan 8.280 nan 0.000 0.423 192 L N 3.122 124.274 121.223 -0.117 0.000 2.455 192 L HA 0.534 4.872 4.340 -0.003 0.000 0.264 192 L C -0.996 175.714 176.870 -0.265 0.000 0.968 192 L CA -1.030 53.686 54.840 -0.206 0.000 0.827 192 L CB 1.907 43.784 42.059 -0.304 0.000 1.317 192 L HN 0.405 nan 8.230 nan 0.000 0.407 193 L N 3.684 124.743 121.223 -0.273 0.000 2.292 193 L HA 0.596 4.935 4.340 -0.003 0.000 0.284 193 L C -0.133 176.522 176.870 -0.358 0.000 1.065 193 L CA -0.749 53.930 54.840 -0.269 0.000 0.806 193 L CB 1.576 43.512 42.059 -0.205 0.000 1.175 193 L HN 0.388 nan 8.230 nan 0.000 0.431 194 V N -0.904 118.791 119.914 -0.366 0.000 2.769 194 V HA 0.549 4.667 4.120 -0.003 0.000 0.312 194 V C -0.897 174.980 176.094 -0.362 0.000 1.061 194 V CA -0.691 61.369 62.300 -0.401 0.000 0.931 194 V CB 2.162 33.638 31.823 -0.578 0.000 1.010 194 V HN 0.679 nan 8.190 nan 0.000 0.433 195 D N 2.969 123.194 120.400 -0.292 0.000 2.485 195 D HA 0.426 5.064 4.640 -0.003 0.000 0.229 195 D C 0.988 177.091 176.300 -0.329 0.000 1.101 195 D CA -0.309 53.532 54.000 -0.265 0.000 0.906 195 D CB 1.106 41.826 40.800 -0.134 0.000 1.019 195 D HN 0.607 nan 8.370 nan 0.000 0.516 196 I N 2.068 122.349 120.570 -0.483 0.000 2.179 196 I HA -0.319 3.849 4.170 -0.003 0.000 0.242 196 I C 2.218 178.031 176.117 -0.507 0.000 1.088 196 I CA 1.072 62.057 61.300 -0.526 0.000 1.357 196 I CB 0.030 37.620 38.000 -0.684 0.000 1.051 196 I HN 0.416 nan 8.210 nan 0.000 0.409 197 Q N -0.315 119.091 119.800 -0.658 0.000 2.119 197 Q HA -0.164 4.174 4.340 -0.003 0.000 0.201 197 Q C 1.451 177.056 176.000 -0.659 0.000 0.972 197 Q CA 1.180 56.544 55.803 -0.731 0.000 0.847 197 Q CB 0.041 28.245 28.738 -0.889 0.000 0.903 197 Q HN 0.648 nan 8.270 nan 0.000 0.433 198 H N -1.830 117.194 119.070 -0.077 0.000 3.058 198 H HA 0.256 4.810 4.556 -0.004 0.000 0.266 198 H C 0.737 176.082 175.328 0.028 0.000 1.135 198 H CA 0.358 56.404 56.048 -0.004 0.000 1.174 198 H CB 0.355 30.112 29.762 -0.007 0.000 1.581 198 H HN 0.129 nan 8.280 nan 0.000 0.553 199 G N 0.802 109.637 108.800 0.058 0.000 2.684 199 G HA2 0.036 3.994 3.960 -0.003 0.000 0.255 199 G HA3 0.036 3.994 3.960 -0.003 0.000 0.255 199 G C -0.240 174.756 174.900 0.159 0.000 1.219 199 G CA -0.272 44.886 45.100 0.097 0.000 0.901 199 G HN 0.231 nan 8.290 nan 0.000 0.548 200 H N 0.344 119.457 119.070 0.071 0.000 2.790 200 H HA 0.167 4.722 4.556 -0.002 0.000 0.358 200 H C 1.226 176.412 175.328 -0.236 0.000 1.103 200 H CA 0.409 56.376 56.048 -0.134 0.000 1.426 200 H CB 0.732 30.289 29.762 -0.341 0.000 1.424 200 H HN 0.783 nan 8.280 nan 0.000 0.599 201 K N -0.440 119.916 120.400 -0.074 0.000 2.081 201 K HA -0.287 4.031 4.320 -0.003 0.000 0.150 201 K C 1.223 177.828 176.600 0.008 0.000 0.905 201 K CA 2.263 58.498 56.287 -0.085 0.000 0.333 201 K CB -1.481 30.890 32.500 -0.215 0.000 0.733 201 K HN 0.763 nan 8.250 nan 0.000 0.766 202 T N -1.566 113.022 114.554 0.057 0.000 3.086 202 T HA 0.418 4.766 4.350 -0.003 0.000 0.250 202 T C 1.109 175.871 174.700 0.104 0.000 1.074 202 T CA 0.955 63.156 62.100 0.170 0.000 0.988 202 T CB 1.044 70.103 68.868 0.319 0.000 0.988 202 T HN 0.944 nan 8.240 nan 0.000 0.530 203 G N -0.353 108.431 108.800 -0.027 0.000 2.901 203 G HA2 0.029 3.987 3.960 -0.003 0.000 0.194 203 G HA3 0.029 3.987 3.960 -0.003 0.000 0.194 203 G C -0.435 174.421 174.900 -0.075 0.000 1.020 203 G CA -0.161 44.810 45.100 -0.216 0.000 0.787 203 G HN 0.537 nan 8.290 nan 0.000 0.477 204 Y N -0.620 119.592 120.300 -0.147 0.000 2.750 204 Y HA 0.621 5.170 4.550 -0.002 0.000 0.335 204 Y C -1.720 174.171 175.900 -0.015 0.000 1.252 204 Y CA -2.157 55.935 58.100 -0.012 0.000 1.064 204 Y CB 0.639 39.121 38.460 0.036 0.000 1.321 204 Y HN 0.075 nan 8.280 nan 0.000 0.451 205 Y N 4.089 123.958 120.300 -0.720 0.000 2.880 205 Y HA 0.330 4.877 4.550 -0.004 0.000 0.329 205 Y C 0.906 176.619 175.900 -0.312 0.000 1.156 205 Y CA -0.192 57.646 58.100 -0.436 0.000 1.348 205 Y CB 0.304 38.475 38.460 -0.482 0.000 1.280 205 Y HN 0.501 nan 8.280 nan 0.000 0.516 206 L N 0.718 122.037 121.223 0.160 0.000 2.201 206 L HA -0.191 4.147 4.340 -0.003 0.000 0.212 206 L C 1.797 178.736 176.870 0.116 0.000 1.105 206 L CA 1.109 56.102 54.840 0.256 0.000 0.775 206 L CB -0.176 42.102 42.059 0.365 0.000 0.913 206 L HN 0.574 nan 8.230 nan 0.000 0.440 207 D N -1.139 119.203 120.400 -0.098 0.000 2.263 207 D HA -0.232 4.406 4.640 -0.003 0.000 0.208 207 D C 1.764 177.933 176.300 -0.217 0.000 0.971 207 D CA 0.933 54.646 54.000 -0.479 0.000 0.867 207 D CB -0.316 40.154 40.800 -0.551 0.000 0.929 207 D HN 0.234 nan 8.370 nan 0.000 0.492 208 Q N -0.151 119.556 119.800 -0.155 0.000 2.322 208 Q HA 0.108 4.446 4.340 -0.003 0.000 0.203 208 Q C 1.696 177.588 176.000 -0.180 0.000 0.923 208 Q CA -0.157 55.520 55.803 -0.211 0.000 0.949 208 Q CB 0.206 28.752 28.738 -0.319 0.000 1.039 208 Q HN 0.472 nan 8.270 nan 0.000 0.496 209 R N 0.998 121.464 120.500 -0.057 0.000 2.113 209 R HA -0.182 4.156 4.340 -0.003 0.000 0.244 209 R C 0.723 177.035 176.300 0.021 0.000 1.142 209 R CA 1.934 58.051 56.100 0.028 0.000 0.953 209 R CB 0.242 30.621 30.300 0.131 0.000 0.860 209 R HN 0.175 nan 8.270 nan 0.000 0.438 210 D N -0.525 119.900 120.400 0.042 0.000 2.224 210 D HA -0.040 4.598 4.640 -0.003 0.000 0.205 210 D C 1.854 178.169 176.300 0.025 0.000 0.965 210 D CA 0.908 54.946 54.000 0.062 0.000 0.852 210 D CB 0.027 40.908 40.800 0.135 0.000 0.947 210 D HN 0.198 nan 8.370 nan 0.000 0.494 211 S N 0.526 116.189 115.700 -0.061 0.000 2.387 211 S HA -0.045 4.423 4.470 -0.003 0.000 0.226 211 S C 1.921 176.515 174.600 -0.011 0.000 1.026 211 S CA 0.516 58.611 58.200 -0.175 0.000 0.972 211 S CB 0.172 63.251 63.200 -0.201 0.000 0.814 211 S HN 0.243 nan 8.310 nan 0.000 0.477 212 R N 0.723 121.113 120.500 -0.184 0.000 2.073 212 R HA 0.028 4.366 4.340 -0.003 0.000 0.234 212 R C 2.320 178.590 176.300 -0.050 0.000 1.134 212 R CA 0.905 56.852 56.100 -0.254 0.000 0.952 212 R CB -0.538 29.512 30.300 -0.416 0.000 0.850 212 R HN 0.280 nan 8.270 nan 0.000 0.433 213 L N 0.892 122.073 121.223 -0.069 0.000 2.046 213 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 213 L C 2.120 178.983 176.870 -0.012 0.000 1.077 213 L CA 2.024 56.801 54.840 -0.104 0.000 0.747 213 L CB -1.079 40.804 42.059 -0.294 0.000 0.896 213 L HN 0.153 nan 8.230 nan 0.000 0.432 214 A N -0.967 121.893 122.820 0.067 0.000 2.019 214 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 214 A C 2.156 179.891 177.584 0.252 0.000 1.164 214 A CA 1.978 54.122 52.037 0.178 0.000 0.644 214 A CB -0.867 18.369 19.000 0.394 0.000 0.805 214 A HN 0.521 nan 8.150 nan 0.000 0.449 215 T N -0.098 114.608 114.554 0.253 0.000 2.788 215 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 215 T C 1.981 176.815 174.700 0.225 0.000 1.044 215 T CA 1.471 63.761 62.100 0.315 0.000 1.139 215 T CB -0.260 68.804 68.868 0.327 0.000 0.867 215 T HN 0.569 nan 8.240 nan 0.000 0.454 216 R N 0.776 121.350 120.500 0.123 0.000 2.091 216 R HA -0.080 4.258 4.340 -0.003 0.000 0.238 216 R C 2.643 178.970 176.300 0.045 0.000 1.136 216 R CA 1.421 57.563 56.100 0.071 0.000 0.959 216 R CB -0.302 30.013 30.300 0.024 0.000 0.856 216 R HN 0.315 nan 8.270 nan 0.000 0.437 217 R N 0.110 120.600 120.500 -0.016 0.000 2.115 217 R HA -0.145 4.193 4.340 -0.003 0.000 0.230 217 R C 1.331 177.561 176.300 -0.116 0.000 1.111 217 R CA 1.388 57.415 56.100 -0.121 0.000 0.976 217 R CB -0.046 30.097 30.300 -0.262 0.000 0.870 217 R HN 0.234 nan 8.270 nan 0.000 0.445 218 Y N -0.673 119.681 120.300 0.090 0.000 2.517 218 Y HA -0.000 4.548 4.550 -0.004 0.000 0.281 218 Y C 1.825 177.770 175.900 0.073 0.000 1.125 218 Y CA 0.574 58.726 58.100 0.087 0.000 1.283 218 Y CB 0.550 39.077 38.460 0.112 0.000 1.042 218 Y HN 0.020 nan 8.280 nan 0.000 0.547 219 V N -2.161 117.880 119.914 0.212 0.000 3.647 219 V HA 0.086 4.204 4.120 -0.003 0.000 0.279 219 V C 0.481 176.635 176.094 0.101 0.000 1.314 219 V CA -0.274 62.115 62.300 0.149 0.000 1.125 219 V CB -0.641 31.264 31.823 0.136 0.000 0.907 219 V HN 0.212 nan 8.190 nan 0.000 0.434 220 E N 2.355 122.605 120.200 0.083 0.000 2.585 220 E HA -0.096 4.252 4.350 -0.003 0.000 0.252 220 E C 0.324 176.956 176.600 0.054 0.000 0.981 220 E CA 0.549 56.984 56.400 0.058 0.000 0.943 220 E CB -0.177 29.549 29.700 0.044 0.000 0.923 220 E HN 0.603 nan 8.360 nan 0.000 0.486 221 N N 2.768 121.495 118.700 0.045 0.000 2.693 221 N HA -0.206 4.532 4.740 -0.003 0.000 0.249 221 N C -1.187 174.348 175.510 0.041 0.000 1.119 221 N CA 1.273 54.345 53.050 0.037 0.000 0.717 221 N CB -0.798 37.706 38.487 0.028 0.000 1.071 221 N HN 0.519 nan 8.380 nan 0.000 0.555 222 K N 0.259 120.693 120.400 0.057 0.000 2.221 222 K HA 0.417 4.735 4.320 -0.003 0.000 0.243 222 K C 0.419 177.064 176.600 0.076 0.000 0.968 222 K CA -0.710 55.616 56.287 0.065 0.000 0.846 222 K CB 2.083 34.634 32.500 0.086 0.000 1.141 222 K HN 0.012 nan 8.250 nan 0.000 0.434 223 R N 1.877 122.430 120.500 0.089 0.000 2.234 223 R HA 0.250 4.588 4.340 -0.003 0.000 0.324 223 R C -1.063 175.392 176.300 0.258 0.000 1.054 223 R CA -0.349 55.836 56.100 0.141 0.000 0.912 223 R CB 0.548 30.890 30.300 0.070 0.000 1.030 223 R HN 0.299 nan 8.270 nan 0.000 0.455 224 V N 5.971 126.012 119.914 0.213 0.000 2.581 224 V HA 0.395 4.513 4.120 -0.003 0.000 0.303 224 V C -0.662 175.389 176.094 -0.073 0.000 1.041 224 V CA -0.993 61.370 62.300 0.104 0.000 0.907 224 V CB 1.615 33.470 31.823 0.054 0.000 0.994 224 V HN 0.601 nan 8.190 nan 0.000 0.442 225 L N 4.120 125.129 121.223 -0.358 0.000 2.349 225 L HA 0.650 4.988 4.340 -0.003 0.000 0.278 225 L C -0.600 176.080 176.870 -0.317 0.000 0.996 225 L CA -0.149 54.314 54.840 -0.628 0.000 0.825 225 L CB 1.504 42.767 42.059 -1.326 0.000 1.243 225 L HN 0.704 nan 8.230 nan 0.000 0.412 226 N N 4.335 122.906 118.700 -0.215 0.000 2.511 226 N HA 0.374 5.113 4.740 -0.003 0.000 0.249 226 N C -1.320 174.114 175.510 -0.128 0.000 0.971 226 N CA -0.304 52.666 53.050 -0.133 0.000 0.938 226 N CB 0.653 39.117 38.487 -0.040 0.000 1.131 226 N HN 0.677 nan 8.380 nan 0.000 0.505 227 C N 3.584 122.808 119.300 -0.126 0.000 2.452 227 C HA 0.442 4.901 4.460 -0.003 0.000 0.379 227 C C 0.108 175.122 174.990 0.039 0.000 1.275 227 C CA -0.380 58.541 59.018 -0.162 0.000 2.056 227 C CB -1.511 26.134 27.740 -0.159 0.000 2.506 227 C HN 0.890 nan 8.230 nan 0.000 0.560 228 F N 1.868 121.794 119.950 -0.041 0.000 2.983 228 F HA -0.239 4.286 4.527 -0.003 0.000 0.288 228 F C 1.773 177.613 175.800 0.068 0.000 0.980 228 F CA 0.700 58.710 58.000 0.016 0.000 0.965 228 F CB -1.889 37.102 39.000 -0.014 0.000 0.967 228 F HN 0.796 nan 8.300 nan 0.000 0.800 229 S N -1.272 114.538 115.700 0.184 0.000 2.474 229 S HA -0.117 4.352 4.470 -0.003 0.000 0.235 229 S C 1.129 175.927 174.600 0.329 0.000 0.997 229 S CA 0.805 59.137 58.200 0.221 0.000 0.949 229 S CB -0.131 63.159 63.200 0.151 0.000 0.766 229 S HN 0.814 nan 8.310 nan 0.000 0.517 230 Y N 2.251 122.651 120.300 0.167 0.000 2.875 230 Y HA -0.432 4.117 4.550 -0.001 0.000 0.467 230 Y C 1.484 177.471 175.900 0.145 0.000 1.183 230 Y CA 1.809 60.005 58.100 0.160 0.000 2.568 230 Y CB -1.573 36.996 38.460 0.181 0.000 1.216 230 Y HN 0.450 nan 8.280 nan 0.000 0.629 231 T N 0.127 114.470 114.554 -0.352 0.000 3.317 231 T HA 0.416 4.764 4.350 -0.003 0.000 0.250 231 T C 1.175 175.889 174.700 0.022 0.000 1.106 231 T CA 0.948 62.884 62.100 -0.272 0.000 0.986 231 T CB -0.986 67.627 68.868 -0.425 0.000 1.010 231 T HN 2.004 nan 8.240 nan 0.000 0.560 232 G N 0.307 109.203 108.800 0.159 0.000 2.198 232 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.257 232 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.257 232 G C 1.001 176.010 174.900 0.181 0.000 1.042 232 G CA -0.009 45.210 45.100 0.199 0.000 0.791 232 G HN 0.850 nan 8.290 nan 0.000 0.502 233 G N -0.174 108.753 108.800 0.211 0.000 2.418 233 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.217 233 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.217 233 G C 1.434 176.330 174.900 -0.007 0.000 1.158 233 G CA 1.433 46.599 45.100 0.111 0.000 0.771 233 G HN 0.525 nan 8.290 nan 0.000 0.545 234 F N 1.504 121.507 119.950 0.088 0.000 2.325 234 F HA 0.159 4.684 4.527 -0.003 0.000 0.299 234 F C 2.968 178.795 175.800 0.045 0.000 1.090 234 F CA 0.642 58.669 58.000 0.045 0.000 1.392 234 F CB 0.003 39.013 39.000 0.016 0.000 1.053 234 F HN 0.237 nan 8.300 nan 0.000 0.521 235 A N 0.026 122.979 122.820 0.221 0.000 1.873 235 A HA -0.117 4.201 4.320 -0.003 0.000 0.215 235 A C 2.312 179.958 177.584 0.102 0.000 1.186 235 A CA 1.837 53.948 52.037 0.124 0.000 0.616 235 A CB -1.176 17.879 19.000 0.092 0.000 0.823 235 A HN 0.136 nan 8.150 nan 0.000 0.442 236 V N 0.108 120.084 119.914 0.103 0.000 2.332 236 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 236 V C 2.769 178.903 176.094 0.066 0.000 1.055 236 V CA 2.366 64.712 62.300 0.076 0.000 1.038 236 V CB -1.011 30.847 31.823 0.057 0.000 0.651 236 V HN 0.547 nan 8.190 nan 0.000 0.450 237 S N 0.239 115.979 115.700 0.067 0.000 2.370 237 S HA -0.206 4.262 4.470 -0.003 0.000 0.226 237 S C 2.224 176.876 174.600 0.088 0.000 1.033 237 S CA 1.505 59.743 58.200 0.064 0.000 1.011 237 S CB -0.536 62.694 63.200 0.050 0.000 0.852 237 S HN 0.674 nan 8.310 nan 0.000 0.457 238 A N 1.229 124.115 122.820 0.111 0.000 1.902 238 A HA 0.093 4.411 4.320 -0.003 0.000 0.217 238 A C 1.196 178.824 177.584 0.074 0.000 1.181 238 A CA 0.831 52.930 52.037 0.102 0.000 0.623 238 A CB -0.597 18.462 19.000 0.098 0.000 0.818 238 A HN 0.401 nan 8.150 nan 0.000 0.443 242 G N -0.057 108.769 108.800 0.044 0.000 2.171 242 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.238 242 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.238 242 G C 0.880 175.807 174.900 0.043 0.000 1.039 242 G CA 0.418 45.541 45.100 0.039 0.000 0.759 242 G HN 1.905 nan 8.290 nan 0.000 0.501 243 C N 0.037 119.368 119.300 0.051 0.000 2.703 243 C HA 0.692 5.150 4.460 -0.003 0.000 0.411 243 C C 2.243 177.258 174.990 0.042 0.000 1.290 243 C CA 0.503 59.554 59.018 0.055 0.000 2.054 243 C CB 0.886 28.664 27.740 0.063 0.000 2.732 243 C HN 1.295 nan 8.230 nan 0.000 0.650 244 S N 0.667 116.391 115.700 0.040 0.000 2.406 244 S HA -0.020 4.448 4.470 -0.003 0.000 0.228 244 S C 0.436 175.052 174.600 0.025 0.000 1.020 244 S CA 1.045 59.261 58.200 0.027 0.000 0.965 244 S CB -0.271 62.941 63.200 0.020 0.000 0.798 244 S HN 1.043 nan 8.310 nan 0.000 0.488 245 Q N -0.725 119.097 119.800 0.036 0.000 2.438 245 Q HA 0.562 4.900 4.340 -0.003 0.000 0.272 245 Q C -2.472 173.556 176.000 0.047 0.000 0.994 245 Q CA -0.645 55.178 55.803 0.032 0.000 0.887 245 Q CB 2.317 31.074 28.738 0.032 0.000 1.432 245 Q HN 0.189 nan 8.270 nan 0.000 0.392 246 V N 3.942 123.858 119.914 0.003 0.000 2.525 246 V HA 0.581 4.699 4.120 -0.003 0.000 0.299 246 V C -1.468 174.566 176.094 -0.099 0.000 1.034 246 V CA -0.350 61.936 62.300 -0.023 0.000 0.863 246 V CB 1.875 33.679 31.823 -0.031 0.000 0.999 246 V HN 0.619 nan 8.190 nan 0.000 0.423 247 V N 6.336 126.208 119.914 -0.069 0.000 2.350 247 V HA 0.524 4.642 4.120 -0.003 0.000 0.276 247 V C 0.380 176.382 176.094 -0.153 0.000 1.028 247 V CA -0.161 62.081 62.300 -0.095 0.000 0.860 247 V CB 1.570 33.429 31.823 0.059 0.000 0.990 247 V HN 0.918 nan 8.190 nan 0.000 0.453 248 S N 4.132 119.710 115.700 -0.203 0.000 2.442 248 S HA 0.659 5.127 4.470 -0.003 0.000 0.297 248 S C -0.296 174.267 174.600 -0.061 0.000 1.131 248 S CA -0.520 57.609 58.200 -0.120 0.000 1.092 248 S CB 1.602 64.749 63.200 -0.088 0.000 0.998 248 S HN 0.474 nan 8.310 nan 0.000 0.478 249 V N 3.333 123.194 119.914 -0.087 0.000 2.495 249 V HA 0.633 4.751 4.120 -0.003 0.000 0.298 249 V C -0.494 175.526 176.094 -0.124 0.000 1.031 249 V CA -0.634 61.594 62.300 -0.121 0.000 0.871 249 V CB 1.826 33.509 31.823 -0.233 0.000 0.988 249 V HN 0.906 nan 8.190 nan 0.000 0.432 250 D N 1.145 121.505 120.400 -0.067 0.000 2.654 250 D HA 0.386 5.024 4.640 -0.003 0.000 0.231 250 D C 0.789 177.091 176.300 0.003 0.000 1.239 250 D CA 0.130 54.118 54.000 -0.020 0.000 0.790 250 D CB 2.237 43.089 40.800 0.087 0.000 1.480 250 D HN 0.606 nan 8.370 nan 0.000 0.442 251 T N -1.466 113.114 114.554 0.043 0.000 3.067 251 T HA 0.103 4.451 4.350 -0.003 0.000 0.261 251 T C 0.899 175.640 174.700 0.070 0.000 1.110 251 T CA 0.064 62.197 62.100 0.055 0.000 1.113 251 T CB 0.044 68.967 68.868 0.091 0.000 0.917 251 T HN 0.130 nan 8.240 nan 0.000 0.499 252 S N 0.898 116.652 115.700 0.090 0.000 2.422 252 S HA 0.331 4.799 4.470 -0.003 0.000 0.308 252 S C 0.926 175.547 174.600 0.036 0.000 1.097 252 S CA -0.720 57.525 58.200 0.075 0.000 1.099 252 S CB 1.514 64.782 63.200 0.112 0.000 0.976 252 S HN 0.292 nan 8.310 nan 0.000 0.471 253 Q N 3.981 123.790 119.800 0.016 0.000 2.119 253 Q HA -0.086 4.252 4.340 -0.003 0.000 0.201 253 Q C 1.428 177.405 176.000 -0.039 0.000 0.972 253 Q CA 2.104 57.903 55.803 -0.007 0.000 0.847 253 Q CB -0.147 28.584 28.738 -0.010 0.000 0.903 253 Q HN 0.869 nan 8.270 nan 0.000 0.433 254 E N -0.259 119.918 120.200 -0.039 0.000 2.058 254 E HA -0.163 4.185 4.350 -0.003 0.000 0.194 254 E C 1.823 178.355 176.600 -0.114 0.000 0.997 254 E CA 1.480 57.837 56.400 -0.071 0.000 0.801 254 E CB -0.389 29.277 29.700 -0.056 0.000 0.746 254 E HN 0.485 nan 8.360 nan 0.000 0.450 255 A N 0.560 123.315 122.820 -0.109 0.000 1.902 255 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 255 A C 2.176 179.678 177.584 -0.138 0.000 1.181 255 A CA 1.148 53.065 52.037 -0.200 0.000 0.623 255 A CB -0.663 18.243 19.000 -0.157 0.000 0.818 255 A HN 0.186 nan 8.150 nan 0.000 0.443 256 L N -0.481 120.706 121.223 -0.060 0.000 2.131 256 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 256 L C 1.956 178.688 176.870 -0.231 0.000 1.092 256 L CA 1.266 56.085 54.840 -0.035 0.000 0.759 256 L CB -0.635 41.450 42.059 0.043 0.000 0.903 256 L HN 0.343 nan 8.230 nan 0.000 0.435 257 D N 0.363 120.640 120.400 -0.205 0.000 2.117 257 D HA -0.128 4.510 4.640 -0.003 0.000 0.198 257 D C 2.296 178.447 176.300 -0.248 0.000 0.982 257 D CA 1.270 55.123 54.000 -0.246 0.000 0.828 257 D CB 0.038 40.739 40.800 -0.165 0.000 0.967 257 D HN 0.350 nan 8.370 nan 0.000 0.464 258 I N 1.351 121.796 120.570 -0.208 0.000 2.315 258 I HA -0.216 3.953 4.170 -0.003 0.000 0.248 258 I C 2.561 178.573 176.117 -0.175 0.000 1.117 258 I CA 0.742 61.925 61.300 -0.195 0.000 1.404 258 I CB -0.197 37.670 38.000 -0.222 0.000 1.071 258 I HN -0.099 nan 8.210 nan 0.000 0.419 259 A N 0.993 123.721 122.820 -0.153 0.000 1.908 259 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 259 A C 2.461 179.997 177.584 -0.080 0.000 1.181 259 A CA 1.968 53.997 52.037 -0.013 0.000 0.627 259 A CB -0.680 18.444 19.000 0.207 0.000 0.818 259 A HN 0.385 nan 8.150 nan 0.000 0.445 260 R N -0.507 119.701 120.500 -0.487 0.000 2.092 260 R HA -0.141 4.197 4.340 -0.003 0.000 0.231 260 R C 2.239 178.417 176.300 -0.204 0.000 1.119 260 R CA 1.623 57.400 56.100 -0.540 0.000 0.970 260 R CB -0.294 29.509 30.300 -0.829 0.000 0.864 260 R HN 0.691 nan 8.270 nan 0.000 0.440 261 Q N -0.124 119.564 119.800 -0.188 0.000 2.167 261 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 261 Q C 1.711 177.662 176.000 -0.082 0.000 0.970 261 Q CA 1.205 56.934 55.803 -0.123 0.000 0.855 261 Q CB -0.027 28.633 28.738 -0.130 0.000 0.911 261 Q HN 0.396 nan 8.270 nan 0.000 0.438 262 N N 0.052 118.709 118.700 -0.072 0.000 2.120 262 N HA -0.122 4.617 4.740 -0.003 0.000 0.188 262 N C 1.876 177.388 175.510 0.002 0.000 1.024 262 N CA 1.016 54.041 53.050 -0.041 0.000 0.852 262 N CB -0.213 38.256 38.487 -0.030 0.000 1.003 262 N HN 0.050 nan 8.380 nan 0.000 0.424 263 V N 1.985 121.926 119.914 0.045 0.000 2.295 263 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 263 V C 2.042 178.159 176.094 0.038 0.000 1.049 263 V CA 1.621 63.967 62.300 0.076 0.000 1.024 263 V CB -0.489 31.433 31.823 0.166 0.000 0.648 263 V HN 0.353 nan 8.190 nan 0.000 0.447 264 E N -0.101 120.106 120.200 0.013 0.000 2.072 264 E HA -0.237 4.112 4.350 -0.003 0.000 0.191 264 E C 2.148 178.742 176.600 -0.009 0.000 0.985 264 E CA 1.220 57.619 56.400 -0.002 0.000 0.801 264 E CB -0.284 29.402 29.700 -0.023 0.000 0.750 264 E HN 0.404 nan 8.360 nan 0.000 0.452 265 L N 1.808 123.018 121.223 -0.021 0.000 2.079 265 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 265 L C 1.367 178.228 176.870 -0.014 0.000 1.081 265 L CA 1.664 56.489 54.840 -0.025 0.000 0.752 265 L CB -0.262 41.773 42.059 -0.041 0.000 0.896 265 L HN 0.053 nan 8.230 nan 0.000 0.433 266 N N 0.151 118.849 118.700 -0.004 0.000 2.383 266 N HA -0.039 4.699 4.740 -0.003 0.000 0.192 266 N C -0.112 175.404 175.510 0.010 0.000 1.141 266 N CA 0.080 53.132 53.050 0.004 0.000 0.851 266 N CB 0.229 38.723 38.487 0.012 0.000 0.976 266 N HN 0.139 nan 8.380 nan 0.000 0.465 267 K N 0.346 120.751 120.400 0.009 0.000 3.148 267 K HA -0.151 4.167 4.320 -0.003 0.000 0.267 267 K C -0.467 176.145 176.600 0.020 0.000 0.996 267 K CA 0.444 56.738 56.287 0.011 0.000 0.737 267 K CB -1.706 30.798 32.500 0.007 0.000 1.308 267 K HN 0.299 nan 8.250 nan 0.000 0.470 268 L N -0.565 120.675 121.223 0.028 0.000 2.416 268 L HA 0.331 4.669 4.340 -0.003 0.000 0.263 268 L C 0.802 177.697 176.870 0.041 0.000 1.065 268 L CA -0.996 53.866 54.840 0.036 0.000 0.798 268 L CB 0.513 42.599 42.059 0.045 0.000 1.267 268 L HN 0.066 nan 8.230 nan 0.000 0.467 269 D N 1.070 121.495 120.400 0.041 0.000 2.344 269 D HA 0.068 4.706 4.640 -0.003 0.000 0.253 269 D C 0.868 177.203 176.300 0.058 0.000 1.255 269 D CA -0.106 53.919 54.000 0.042 0.000 0.894 269 D CB 1.049 41.869 40.800 0.033 0.000 1.067 269 D HN 0.304 nan 8.370 nan 0.000 0.492 270 L N 2.778 124.043 121.223 0.070 0.000 2.191 270 L HA -0.135 4.203 4.340 -0.003 0.000 0.212 270 L C 2.162 179.086 176.870 0.089 0.000 1.103 270 L CA 0.925 55.828 54.840 0.106 0.000 0.769 270 L CB -0.972 41.149 42.059 0.102 0.000 0.908 270 L HN 0.334 nan 8.230 nan 0.000 0.438 271 S N -0.146 115.588 115.700 0.058 0.000 2.419 271 S HA -0.166 4.302 4.470 -0.003 0.000 0.235 271 S C 1.641 176.260 174.600 0.032 0.000 1.019 271 S CA 1.127 59.353 58.200 0.043 0.000 0.982 271 S CB -0.091 63.128 63.200 0.031 0.000 0.789 271 S HN 0.459 nan 8.310 nan 0.000 0.490 272 K N 0.770 121.187 120.400 0.029 0.000 2.417 272 K HA 0.332 4.650 4.320 -0.003 0.000 0.196 272 K C 0.046 176.638 176.600 -0.014 0.000 1.023 272 K CA -0.066 56.228 56.287 0.013 0.000 1.122 272 K CB 0.426 32.938 32.500 0.019 0.000 0.850 272 K HN 0.236 nan 8.250 nan 0.000 0.521 273 A N 1.390 124.194 122.820 -0.026 0.000 2.371 273 A HA 0.451 4.769 4.320 -0.003 0.000 0.311 273 A C -0.948 176.486 177.584 -0.249 0.000 1.068 273 A CA -0.767 51.169 52.037 -0.169 0.000 0.744 273 A CB 1.166 20.064 19.000 -0.170 0.000 1.239 273 A HN -0.051 nan 8.150 nan 0.000 0.435 274 E N 1.043 120.993 120.200 -0.416 0.000 2.222 274 E HA 0.575 4.923 4.350 -0.003 0.000 0.267 274 E C -1.739 174.530 176.600 -0.552 0.000 0.884 274 E CA -0.194 56.038 56.400 -0.279 0.000 0.764 274 E CB 1.799 31.455 29.700 -0.074 0.000 1.169 274 E HN 0.454 nan 8.360 nan 0.000 0.413 275 F N 0.841 120.810 119.950 0.032 0.000 2.445 275 F HA 0.306 4.832 4.527 -0.003 0.000 0.348 275 F C -0.072 175.737 175.800 0.015 0.000 1.125 275 F CA -0.949 57.061 58.000 0.018 0.000 0.983 275 F CB 1.375 40.378 39.000 0.006 0.000 1.198 275 F HN -0.006 nan 8.300 nan 0.000 0.436 276 V N 3.936 123.919 119.914 0.115 0.000 2.347 276 V HA 0.430 4.549 4.120 -0.003 0.000 0.280 276 V C 0.079 176.194 176.094 0.034 0.000 1.021 276 V CA -0.897 61.443 62.300 0.067 0.000 0.847 276 V CB 1.493 33.335 31.823 0.031 0.000 0.990 276 V HN 0.658 nan 8.190 nan 0.000 0.444 277 R N 3.517 124.039 120.500 0.037 0.000 2.196 277 R HA 0.524 4.862 4.340 -0.003 0.000 0.340 277 R C -1.249 175.046 176.300 -0.009 0.000 1.043 277 R CA -0.005 56.105 56.100 0.017 0.000 0.883 277 R CB 0.573 30.889 30.300 0.026 0.000 1.078 277 R HN 0.875 nan 8.270 nan 0.000 0.462 278 D N 1.221 121.599 120.400 -0.037 0.000 2.742 278 D HA -0.030 4.608 4.640 -0.003 0.000 0.262 278 D C -1.729 174.531 176.300 -0.068 0.000 1.240 278 D CA -0.540 53.430 54.000 -0.049 0.000 0.752 278 D CB 1.390 42.145 40.800 -0.074 0.000 1.290 278 D HN 0.454 nan 8.370 nan 0.000 0.420 279 D N 1.704 122.083 120.400 -0.035 0.000 2.389 279 D HA -0.001 4.637 4.640 -0.003 0.000 0.263 279 D C 1.495 177.755 176.300 -0.067 0.000 1.255 279 D CA 0.068 54.067 54.000 -0.001 0.000 0.914 279 D CB 1.085 41.911 40.800 0.043 0.000 1.116 279 D HN 0.179 nan 8.370 nan 0.000 0.502 280 V N 5.264 125.076 119.914 -0.170 0.000 2.250 280 V HA -0.326 3.792 4.120 -0.003 0.000 0.250 280 V C 2.110 178.037 176.094 -0.278 0.000 1.060 280 V CA 1.683 63.739 62.300 -0.407 0.000 1.030 280 V CB -0.811 30.422 31.823 -0.983 0.000 0.643 280 V HN 0.570 nan 8.190 nan 0.000 0.445 281 F N 0.318 120.202 119.950 -0.111 0.000 2.126 281 F HA -0.196 4.329 4.527 -0.003 0.000 0.299 281 F C 2.498 178.255 175.800 -0.071 0.000 1.096 281 F CA 2.273 60.243 58.000 -0.049 0.000 1.255 281 F CB -0.428 38.574 39.000 0.002 0.000 0.997 281 F HN 0.044 nan 8.300 nan 0.000 0.479 282 K N 0.316 120.781 120.400 0.109 0.000 2.057 282 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 282 K C 2.116 178.675 176.600 -0.068 0.000 1.049 282 K CA 1.296 57.598 56.287 0.026 0.000 0.931 282 K CB -0.421 32.087 32.500 0.013 0.000 0.714 282 K HN 0.193 nan 8.250 nan 0.000 0.440 283 L N 1.600 122.724 121.223 -0.166 0.000 2.056 283 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 283 L C 2.010 178.627 176.870 -0.422 0.000 1.078 283 L CA 1.438 56.068 54.840 -0.350 0.000 0.749 283 L CB -0.356 41.428 42.059 -0.458 0.000 0.901 283 L HN 0.222 nan 8.230 nan 0.000 0.433 284 L N -0.890 120.159 121.223 -0.290 0.000 2.042 284 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 284 L C 2.773 179.630 176.870 -0.022 0.000 1.076 284 L CA 1.421 56.163 54.840 -0.163 0.000 0.749 284 L CB -0.544 41.424 42.059 -0.152 0.000 0.893 284 L HN 0.262 nan 8.230 nan 0.000 0.432 285 R N -0.888 119.609 120.500 -0.005 0.000 2.092 285 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 285 R C 2.287 178.623 176.300 0.059 0.000 1.119 285 R CA 1.696 57.824 56.100 0.046 0.000 0.970 285 R CB -0.591 29.743 30.300 0.057 0.000 0.864 285 R HN 0.327 nan 8.270 nan 0.000 0.440 286 T N 0.621 115.194 114.554 0.031 0.000 2.708 286 T HA -0.159 4.189 4.350 -0.003 0.000 0.266 286 T C 1.488 176.314 174.700 0.209 0.000 1.037 286 T CA 1.277 63.425 62.100 0.080 0.000 1.146 286 T CB -0.297 68.595 68.868 0.039 0.000 0.865 286 T HN 0.160 nan 8.240 nan 0.000 0.435 287 Y N 1.510 121.836 120.300 0.044 0.000 2.128 287 Y HA -0.033 4.515 4.550 -0.004 0.000 0.284 287 Y C 2.662 178.591 175.900 0.048 0.000 1.154 287 Y CA 0.576 58.713 58.100 0.063 0.000 1.149 287 Y CB -0.798 37.736 38.460 0.124 0.000 0.976 287 Y HN 0.123 nan 8.280 nan 0.000 0.505 288 R N 0.463 121.095 120.500 0.220 0.000 2.073 288 R HA -0.164 4.174 4.340 -0.003 0.000 0.234 288 R C 1.616 177.967 176.300 0.085 0.000 1.134 288 R CA 1.901 58.078 56.100 0.127 0.000 0.952 288 R CB -0.269 30.090 30.300 0.098 0.000 0.850 288 R HN 0.207 nan 8.270 nan 0.000 0.433 289 D N 0.316 120.766 120.400 0.083 0.000 2.190 289 D HA -0.192 4.446 4.640 -0.003 0.000 0.200 289 D C 1.615 177.943 176.300 0.047 0.000 0.992 289 D CA 1.496 55.531 54.000 0.058 0.000 0.854 289 D CB -0.095 40.738 40.800 0.055 0.000 0.936 289 D HN 0.511 nan 8.370 nan 0.000 0.462 290 R N -0.673 119.861 120.500 0.057 0.000 2.393 290 R HA 0.321 4.659 4.340 -0.003 0.000 0.244 290 R C 1.088 177.389 176.300 0.001 0.000 0.920 290 R CA 0.550 56.667 56.100 0.028 0.000 1.076 290 R CB -0.033 30.285 30.300 0.031 0.000 1.119 290 R HN -0.031 nan 8.270 nan 0.000 0.524 291 G N 1.077 109.883 108.800 0.010 0.000 2.176 291 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.252 291 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.252 291 G C -0.456 174.405 174.900 -0.064 0.000 1.024 291 G CA -0.073 45.017 45.100 -0.017 0.000 0.755 291 G HN 0.388 nan 8.290 nan 0.000 0.507 292 E N 0.237 120.390 120.200 -0.077 0.000 2.413 292 E HA 0.328 4.676 4.350 -0.003 0.000 0.263 292 E C 0.507 176.977 176.600 -0.216 0.000 1.015 292 E CA 0.421 56.682 56.400 -0.232 0.000 0.916 292 E CB 0.742 30.235 29.700 -0.345 0.000 0.947 292 E HN 0.244 nan 8.360 nan 0.000 0.440 293 K N 2.194 122.349 120.400 -0.407 0.000 2.371 293 K HA 0.510 4.828 4.320 -0.003 0.000 0.251 293 K C -0.692 175.563 176.600 -0.575 0.000 0.934 293 K CA -0.696 55.411 56.287 -0.300 0.000 0.798 293 K CB 1.305 33.698 32.500 -0.178 0.000 1.204 293 K HN 0.270 nan 8.250 nan 0.000 0.427 294 F N 0.072 119.997 119.950 -0.041 0.000 2.603 294 F HA 0.302 4.826 4.527 -0.004 0.000 0.317 294 F C 1.252 177.039 175.800 -0.022 0.000 1.066 294 F CA -0.656 57.324 58.000 -0.033 0.000 0.941 294 F CB 1.708 40.696 39.000 -0.020 0.000 1.291 294 F HN 0.435 nan 8.300 nan 0.000 0.472 295 D N 0.217 120.730 120.400 0.188 0.000 2.324 295 D HA 0.141 4.779 4.640 -0.003 0.000 0.212 295 D C -0.245 176.111 176.300 0.093 0.000 0.984 295 D CA 1.160 55.222 54.000 0.104 0.000 0.885 295 D CB 0.976 41.825 40.800 0.081 0.000 0.996 295 D HN 0.030 nan 8.370 nan 0.000 0.505 296 V N 1.671 121.654 119.914 0.114 0.000 2.686 296 V HA 0.400 4.518 4.120 -0.003 0.000 0.306 296 V C -0.558 175.539 176.094 0.005 0.000 1.065 296 V CA -0.677 61.653 62.300 0.050 0.000 0.894 296 V CB 2.856 34.719 31.823 0.067 0.000 1.004 296 V HN -0.087 nan 8.190 nan 0.000 0.424 297 I N 4.574 125.121 120.570 -0.039 0.000 2.466 297 I HA 0.576 4.744 4.170 -0.003 0.000 0.289 297 I C -0.383 175.683 176.117 -0.084 0.000 1.026 297 I CA -0.690 60.550 61.300 -0.099 0.000 1.078 297 I CB 2.164 40.109 38.000 -0.092 0.000 1.249 297 I HN 0.307 nan 8.210 nan 0.000 0.429 301 P HA 0.467 nan 4.420 nan 0.000 0.272 301 P C -1.979 175.008 177.300 -0.522 0.000 1.240 301 P CA -0.302 62.171 63.100 -1.045 0.000 0.791 301 P CB 0.239 31.301 31.700 -1.064 0.000 0.978 302 P HA 0.275 nan 4.420 nan 0.000 0.346 302 P C -0.017 177.184 177.300 -0.165 0.000 1.325 302 P CA 0.005 62.968 63.100 -0.228 0.000 0.803 302 P CB -0.307 nan 31.700 nan 0.000 1.856 303 K N -1.538 118.805 120.400 -0.094 0.000 2.321 303 K HA 0.306 4.624 4.320 -0.003 0.000 0.266 303 K C 1.211 177.763 176.600 -0.080 0.000 1.215 303 K CA 0.943 57.200 56.287 -0.050 0.000 1.225 303 K CB -2.446 nan 32.500 nan 0.000 0.827 303 K HN 0.968 nan 8.250 nan 0.000 0.478 304 F N 0.322 120.229 119.950 -0.072 0.000 2.324 304 F HA 0.066 4.591 4.527 -0.003 0.000 0.296 304 F C 2.433 178.149 175.800 -0.140 0.000 1.017 304 F CA 3.082 60.963 58.000 -0.199 0.000 1.439 304 F CB -1.773 nan 39.000 nan 0.000 1.129 304 F HN 1.987 nan 8.300 nan 0.000 0.575 305 V N -3.333 116.542 119.914 -0.065 0.000 0.487 305 V HA 0.046 4.164 4.120 -0.003 0.000 0.092 305 V C 1.111 177.194 176.094 -0.019 0.000 2.376 305 V CA 1.595 63.868 62.300 -0.044 0.000 3.634 305 V CB -2.193 nan 31.823 nan 0.000 0.917 305 V HN 1.949 nan 8.190 nan 0.000 0.962 306 E N 2.211 122.410 120.200 -0.002 0.000 2.424 306 E HA 0.590 4.938 4.350 -0.003 0.000 0.237 306 E C 0.478 177.094 176.600 0.027 0.000 1.381 306 E CA 1.504 57.914 56.400 0.016 0.000 1.587 306 E CB -1.985 nan 29.700 nan 0.000 1.398 306 E HN 2.543 nan 8.360 nan 0.000 0.439 307 N N -0.100 118.610 118.700 0.017 0.000 2.381 307 N HA 0.460 5.198 4.740 -0.003 0.000 0.241 307 N C 1.766 177.288 175.510 0.019 0.000 1.279 307 N CA 1.298 54.361 53.050 0.021 0.000 0.896 307 N CB -0.034 nan 38.487 nan 0.000 1.118 307 N HN 1.388 nan 8.380 nan 0.000 0.438 308 K N -2.203 118.210 120.400 0.022 0.000 3.507 308 K HA -0.177 4.141 4.320 -0.003 0.000 0.287 308 K C 1.522 178.134 176.600 0.020 0.000 0.922 308 K CA 2.798 59.096 56.287 0.018 0.000 1.216 308 K CB -2.546 nan 32.500 nan 0.000 1.428 308 K HN 2.517 nan 8.250 nan 0.000 0.453 309 S N 0.932 116.646 115.700 0.023 0.000 3.844 309 S HA 0.476 4.944 4.470 -0.003 0.000 0.193 309 S C 1.958 176.575 174.600 0.028 0.000 1.255 309 S CA 1.374 59.588 58.200 0.023 0.000 1.028 309 S CB -1.141 nan 63.200 nan 0.000 1.436 309 S HN 1.687 nan 8.310 nan 0.000 0.442 310 Q N 0.142 119.958 119.800 0.026 0.000 2.181 310 Q HA 0.288 4.626 4.340 -0.003 0.000 0.205 310 Q C 1.485 177.498 176.000 0.023 0.000 0.980 310 Q CA 1.693 57.513 55.803 0.028 0.000 0.862 310 Q CB -1.558 nan 28.738 nan 0.000 0.905 310 Q HN 1.470 nan 8.270 nan 0.000 0.429 314 A N -0.647 122.207 122.820 0.057 0.000 2.714 314 A HA -0.236 4.082 4.320 -0.003 0.000 0.305 314 A C 1.463 179.095 177.584 0.079 0.000 1.520 314 A CA 1.748 53.822 52.037 0.062 0.000 0.879 314 A CB -2.615 16.411 19.000 0.043 0.000 0.976 314 A HN 2.186 nan 8.150 nan 0.000 0.487 315 C N -1.067 118.298 119.300 0.107 0.000 3.329 315 C HA 0.611 5.069 4.460 -0.003 0.000 0.537 315 C C 1.036 176.143 174.990 0.194 0.000 1.034 315 C CA -0.754 58.339 59.018 0.125 0.000 1.086 315 C CB -1.630 26.194 27.740 0.141 0.000 1.392 315 C HN 0.394 nan 8.230 nan 0.000 0.612 316 R N 1.289 121.878 120.500 0.148 0.000 3.907 316 R HA 0.232 4.570 4.340 -0.003 0.000 0.241 316 R C 1.755 178.152 176.300 0.162 0.000 1.784 316 R CA 0.149 56.357 56.100 0.180 0.000 1.509 316 R CB -0.798 29.578 30.300 0.127 0.000 1.275 316 R HN 0.863 nan 8.270 nan 0.000 0.642 317 G N -1.235 107.641 108.800 0.127 0.000 2.623 317 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.214 317 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.214 317 G C 0.758 175.755 174.900 0.161 0.000 1.138 317 G CA 0.089 45.260 45.100 0.117 0.000 0.794 317 G HN 0.328 nan 8.290 nan 0.000 0.535 318 Y N 0.666 121.080 120.300 0.191 0.000 2.220 318 Y HA 0.015 4.563 4.550 -0.003 0.000 0.291 318 Y C 2.718 178.723 175.900 0.175 0.000 1.129 318 Y CA 1.544 59.764 58.100 0.200 0.000 1.161 318 Y CB 0.003 38.602 38.460 0.232 0.000 0.997 318 Y HN 0.133 nan 8.280 nan 0.000 0.522 319 K N 0.271 120.849 120.400 0.298 0.000 2.025 319 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 319 K C 1.340 178.036 176.600 0.161 0.000 1.049 319 K CA 1.992 58.391 56.287 0.187 0.000 0.933 319 K CB -0.150 32.433 32.500 0.139 0.000 0.714 319 K HN 0.166 nan 8.250 nan 0.000 0.438 320 D N 0.688 121.202 120.400 0.191 0.000 2.117 320 D HA -0.146 4.492 4.640 -0.003 0.000 0.197 320 D C 1.792 178.205 176.300 0.188 0.000 0.987 320 D CA 0.800 54.923 54.000 0.205 0.000 0.829 320 D CB -0.066 40.903 40.800 0.282 0.000 0.961 320 D HN 0.168 nan 8.370 nan 0.000 0.460 321 I N 0.662 121.341 120.570 0.182 0.000 2.252 321 I HA -0.131 4.037 4.170 -0.003 0.000 0.245 321 I C 0.923 177.068 176.117 0.048 0.000 1.102 321 I CA 0.772 62.081 61.300 0.014 0.000 1.385 321 I CB -0.092 37.881 38.000 -0.046 0.000 1.064 321 I HN -0.074 nan 8.210 nan 0.000 0.414 325 A N 0.863 123.691 122.820 0.014 0.000 1.877 325 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 325 A C 1.921 179.516 177.584 0.019 0.000 1.186 325 A CA 2.006 54.050 52.037 0.012 0.000 0.620 325 A CB -0.579 18.421 19.000 -0.000 0.000 0.822 325 A HN 0.374 nan 8.150 nan 0.000 0.443 326 I N -0.507 120.065 120.570 0.004 0.000 2.286 326 I HA -0.321 3.847 4.170 -0.003 0.000 0.248 326 I C 2.628 178.750 176.117 0.008 0.000 1.115 326 I CA 1.562 62.856 61.300 -0.010 0.000 1.392 326 I CB -0.462 37.518 38.000 -0.033 0.000 1.065 326 I HN 0.452 nan 8.210 nan 0.000 0.418 327 Q N 0.001 119.814 119.800 0.022 0.000 2.364 327 Q HA -0.124 4.214 4.340 -0.003 0.000 0.207 327 Q C 1.445 177.477 176.000 0.053 0.000 0.970 327 Q CA 0.932 56.754 55.803 0.032 0.000 0.888 327 Q CB 0.091 28.852 28.738 0.037 0.000 0.951 327 Q HN 0.374 nan 8.270 nan 0.000 0.469 328 L N -0.154 121.119 121.223 0.083 0.000 2.607 328 L HA 0.178 4.516 4.340 -0.003 0.000 0.228 328 L C 0.090 177.049 176.870 0.148 0.000 1.123 328 L CA 0.550 55.478 54.840 0.147 0.000 0.890 328 L CB 0.132 42.339 42.059 0.247 0.000 1.103 328 L HN 0.082 nan 8.230 nan 0.000 0.468 329 L N -0.276 120.996 121.223 0.081 0.000 2.325 329 L HA 0.332 4.670 4.340 -0.003 0.000 0.279 329 L C 0.410 177.294 176.870 0.023 0.000 1.054 329 L CA -0.487 54.390 54.840 0.062 0.000 0.804 329 L CB 0.990 43.065 42.059 0.028 0.000 1.200 329 L HN 0.099 nan 8.230 nan 0.000 0.436 330 N N 1.327 120.037 118.700 0.016 0.000 2.347 330 N HA 0.040 4.778 4.740 -0.003 0.000 0.253 330 N C -0.324 175.182 175.510 -0.007 0.000 1.274 330 N CA -0.342 52.704 53.050 -0.006 0.000 0.941 330 N CB 0.610 39.090 38.487 -0.011 0.000 1.200 330 N HN 0.551 nan 8.380 nan 0.000 0.514 331 E N -0.532 119.660 120.200 -0.013 0.000 2.376 331 E HA 0.221 4.569 4.350 -0.003 0.000 0.266 331 E C 0.571 177.165 176.600 -0.010 0.000 1.009 331 E CA 0.279 56.670 56.400 -0.016 0.000 0.902 331 E CB -0.034 29.656 29.700 -0.016 0.000 0.972 331 E HN 0.728 nan 8.360 nan 0.000 0.439 332 G N 2.879 111.671 108.800 -0.014 0.000 2.176 332 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.253 332 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.253 332 G C 0.485 175.385 174.900 -0.001 0.000 0.979 332 G CA -0.130 44.967 45.100 -0.005 0.000 0.641 332 G HN 0.895 nan 8.290 nan 0.000 0.530 333 G N -0.369 108.427 108.800 -0.006 0.000 2.544 333 G HA2 0.511 4.469 3.960 -0.003 0.000 0.242 333 G HA3 0.511 4.469 3.960 -0.003 0.000 0.242 333 G C -0.012 174.868 174.900 -0.033 0.000 1.247 333 G CA -0.121 44.979 45.100 0.000 0.000 0.840 333 G HN 0.728 nan 8.290 nan 0.000 0.578 334 I N 0.848 121.389 120.570 -0.047 0.000 2.433 334 I HA 0.270 4.439 4.170 -0.003 0.000 0.292 334 I C -0.726 175.322 176.117 -0.115 0.000 1.001 334 I CA -0.809 60.416 61.300 -0.126 0.000 1.119 334 I CB 2.039 39.890 38.000 -0.248 0.000 1.289 334 I HN 0.270 nan 8.210 nan 0.000 0.438 335 L N 8.030 129.183 121.223 -0.116 0.000 2.305 335 L HA 0.535 4.873 4.340 -0.003 0.000 0.284 335 L C -1.212 175.621 176.870 -0.061 0.000 1.013 335 L CA -0.138 54.656 54.840 -0.077 0.000 0.819 335 L CB 1.066 43.086 42.059 -0.065 0.000 1.227 335 L HN 0.445 nan 8.230 nan 0.000 0.417 336 L N 5.264 126.464 121.223 -0.038 0.000 2.283 336 L HA 0.468 4.807 4.340 -0.003 0.000 0.281 336 L C 0.119 176.928 176.870 -0.101 0.000 1.033 336 L CA -0.200 54.635 54.840 -0.007 0.000 0.848 336 L CB 1.202 43.306 42.059 0.075 0.000 1.226 336 L HN 0.647 nan 8.230 nan 0.000 0.429 337 T N 2.708 117.135 114.554 -0.211 0.000 2.856 337 T HA 0.751 5.099 4.350 -0.003 0.000 0.283 337 T C -0.719 173.862 174.700 -0.199 0.000 1.008 337 T CA -0.161 61.919 62.100 -0.034 0.000 0.997 337 T CB 0.808 69.773 68.868 0.161 0.000 0.992 337 T HN 0.211 nan 8.240 nan 0.000 0.454 338 F N 1.276 121.404 119.950 0.297 0.000 2.664 338 F HA 0.799 5.324 4.527 -0.003 0.000 0.329 338 F C 0.353 176.040 175.800 -0.188 0.000 1.090 338 F CA -0.960 57.093 58.000 0.088 0.000 0.978 338 F CB 2.311 41.308 39.000 -0.006 0.000 1.378 338 F HN 0.522 nan 8.300 nan 0.000 0.495 339 S N -0.703 114.869 115.700 -0.215 0.000 2.570 339 S HA 0.392 4.860 4.470 -0.003 0.000 0.286 339 S C -1.050 173.433 174.600 -0.195 0.000 1.143 339 S CA -0.531 57.463 58.200 -0.343 0.000 0.921 339 S CB 0.989 63.522 63.200 -1.113 0.000 1.108 339 S HN 0.760 nan 8.310 nan 0.000 0.456 340 C N 3.506 122.789 119.300 -0.028 0.000 3.255 340 C HA 0.409 4.867 4.460 -0.003 0.000 0.282 340 C C 0.973 176.008 174.990 0.075 0.000 1.441 340 C CA -0.001 59.064 59.018 0.078 0.000 1.785 340 C CB -1.560 26.296 27.740 0.194 0.000 2.583 340 C HN 0.891 nan 8.230 nan 0.000 0.615 341 S N 0.499 116.215 115.700 0.027 0.000 2.549 341 S HA 0.341 4.809 4.470 -0.003 0.000 0.283 341 S C 1.218 175.838 174.600 0.032 0.000 1.320 341 S CA 0.519 58.753 58.200 0.056 0.000 1.058 341 S CB 1.275 64.544 63.200 0.116 0.000 0.882 341 S HN 0.569 nan 8.310 nan 0.000 0.498 342 G N 1.879 110.710 108.800 0.052 0.000 2.848 342 G HA2 0.228 4.186 3.960 -0.003 0.000 0.208 342 G HA3 0.228 4.186 3.960 -0.003 0.000 0.208 342 G C 0.240 175.165 174.900 0.042 0.000 1.152 342 G CA -0.017 45.114 45.100 0.052 0.000 0.789 342 G HN 0.526 nan 8.290 nan 0.000 0.531 346 S N -0.268 115.478 115.700 0.077 0.000 2.368 346 S HA -0.081 4.387 4.470 -0.003 0.000 0.224 346 S C 1.307 176.028 174.600 0.202 0.000 1.029 346 S CA 2.267 60.579 58.200 0.186 0.000 0.988 346 S CB -1.040 62.230 63.200 0.117 0.000 0.838 346 S HN 0.672 nan 8.310 nan 0.000 0.462 347 D N 0.899 121.349 120.400 0.084 0.000 2.097 347 D HA -0.052 4.586 4.640 -0.003 0.000 0.195 347 D C 1.803 178.110 176.300 0.011 0.000 0.989 347 D CA 0.825 54.834 54.000 0.016 0.000 0.827 347 D CB -0.372 40.427 40.800 -0.001 0.000 0.966 347 D HN 0.316 nan 8.370 nan 0.000 0.456 348 L N -0.243 121.008 121.223 0.046 0.000 2.141 348 L HA -0.039 4.300 4.340 -0.003 0.000 0.209 348 L C 1.823 178.748 176.870 0.091 0.000 1.094 348 L CA 1.299 56.168 54.840 0.047 0.000 0.763 348 L CB -0.646 41.440 42.059 0.044 0.000 0.908 348 L HN -0.024 nan 8.230 nan 0.000 0.437 349 F N 0.232 120.150 119.950 -0.054 0.000 2.146 349 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 349 F C 2.451 178.219 175.800 -0.054 0.000 1.096 349 F CA 1.733 59.699 58.000 -0.058 0.000 1.275 349 F CB -0.474 38.523 39.000 -0.005 0.000 1.008 349 F HN 0.236 nan 8.300 nan 0.000 0.480 350 Q N 0.140 119.829 119.800 -0.185 0.000 2.084 350 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 350 Q C 2.209 178.075 176.000 -0.223 0.000 0.978 350 Q CA 1.838 57.347 55.803 -0.489 0.000 0.844 350 Q CB -0.163 28.185 28.738 -0.649 0.000 0.898 350 Q HN 0.431 nan 8.270 nan 0.000 0.426 351 K N 0.292 120.620 120.400 -0.120 0.000 2.097 351 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 351 K C 2.024 178.599 176.600 -0.042 0.000 1.049 351 K CA 0.994 57.247 56.287 -0.057 0.000 0.933 351 K CB -0.095 32.388 32.500 -0.028 0.000 0.717 351 K HN 0.232 nan 8.250 nan 0.000 0.442 352 I N 1.050 121.595 120.570 -0.041 0.000 2.226 352 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 352 I C 2.275 178.362 176.117 -0.050 0.000 1.100 352 I CA 1.265 62.562 61.300 -0.006 0.000 1.374 352 I CB -0.276 37.766 38.000 0.069 0.000 1.057 352 I HN 0.105 nan 8.210 nan 0.000 0.413 353 I N 0.831 121.309 120.570 -0.154 0.000 2.179 353 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 353 I C 2.835 178.891 176.117 -0.102 0.000 1.088 353 I CA 1.386 62.593 61.300 -0.156 0.000 1.357 353 I CB -0.503 37.369 38.000 -0.214 0.000 1.051 353 I HN 0.180 nan 8.210 nan 0.000 0.409 354 A N 0.300 123.086 122.820 -0.057 0.000 1.908 354 A HA -0.311 4.007 4.320 -0.003 0.000 0.218 354 A C 2.024 179.576 177.584 -0.053 0.000 1.181 354 A CA 2.410 54.412 52.037 -0.058 0.000 0.627 354 A CB -0.678 18.315 19.000 -0.011 0.000 0.818 354 A HN 0.445 nan 8.150 nan 0.000 0.445 355 D N -0.436 119.944 120.400 -0.033 0.000 2.144 355 D HA 0.034 4.672 4.640 -0.003 0.000 0.200 355 D C 2.054 178.346 176.300 -0.013 0.000 0.978 355 D CA 1.371 55.361 54.000 -0.016 0.000 0.833 355 D CB -0.226 40.575 40.800 0.003 0.000 0.961 355 D HN 0.323 nan 8.370 nan 0.000 0.470 356 A N 0.555 123.366 122.820 -0.015 0.000 1.933 356 A HA 0.037 4.355 4.320 -0.003 0.000 0.218 356 A C 2.366 179.934 177.584 -0.028 0.000 1.175 356 A CA 2.127 54.160 52.037 -0.006 0.000 0.628 356 A CB -0.928 18.072 19.000 -0.000 0.000 0.814 356 A HN 0.287 nan 8.150 nan 0.000 0.444 357 A N 0.105 122.889 122.820 -0.061 0.000 1.877 357 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 357 A C 2.131 179.684 177.584 -0.053 0.000 1.186 357 A CA 1.554 53.545 52.037 -0.077 0.000 0.620 357 A CB -0.634 18.290 19.000 -0.126 0.000 0.822 357 A HN 0.496 nan 8.150 nan 0.000 0.443 358 I N -0.298 120.245 120.570 -0.044 0.000 2.163 358 I HA -0.280 3.888 4.170 -0.003 0.000 0.243 358 I C 1.966 178.072 176.117 -0.018 0.000 1.085 358 I CA 1.950 63.231 61.300 -0.031 0.000 1.347 358 I CB -0.551 37.435 38.000 -0.024 0.000 1.044 358 I HN 0.273 nan 8.210 nan 0.000 0.408 359 D N 0.795 121.189 120.400 -0.010 0.000 2.178 359 D HA -0.097 4.541 4.640 -0.003 0.000 0.202 359 D C 2.059 178.359 176.300 0.000 0.000 0.974 359 D CA 1.211 55.211 54.000 0.000 0.000 0.841 359 D CB -0.038 40.769 40.800 0.012 0.000 0.953 359 D HN 0.328 nan 8.370 nan 0.000 0.478 360 A N -0.362 122.454 122.820 -0.006 0.000 2.167 360 A HA 0.367 4.685 4.320 -0.003 0.000 0.214 360 A C 1.803 179.380 177.584 -0.012 0.000 1.151 360 A CA 1.026 53.059 52.037 -0.005 0.000 0.735 360 A CB -0.421 18.573 19.000 -0.011 0.000 0.802 360 A HN 0.256 nan 8.150 nan 0.000 0.467 361 G N -0.841 107.949 108.800 -0.018 0.000 2.176 361 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.252 361 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.252 361 G C 0.038 174.921 174.900 -0.028 0.000 1.024 361 G CA 0.405 45.493 45.100 -0.020 0.000 0.755 361 G HN 0.712 nan 8.290 nan 0.000 0.507 362 R N -0.301 120.175 120.500 -0.039 0.000 2.651 362 R HA 0.463 4.801 4.340 -0.003 0.000 0.278 362 R C -1.409 174.846 176.300 -0.074 0.000 1.010 362 R CA -1.102 54.968 56.100 -0.051 0.000 0.896 362 R CB 1.514 31.785 30.300 -0.048 0.000 1.211 362 R HN 0.100 nan 8.270 nan 0.000 0.456 363 D N 1.832 122.184 120.400 -0.081 0.000 2.225 363 D HA 0.358 4.996 4.640 -0.003 0.000 0.249 363 D C -0.301 175.911 176.300 -0.147 0.000 1.052 363 D CA -0.217 53.717 54.000 -0.110 0.000 0.909 363 D CB 2.067 42.813 40.800 -0.091 0.000 1.186 363 D HN 0.254 nan 8.370 nan 0.000 0.431 364 V N -0.987 118.794 119.914 -0.223 0.000 2.876 364 V HA 0.561 4.679 4.120 -0.003 0.000 0.312 364 V C -0.889 174.969 176.094 -0.393 0.000 1.085 364 V CA -0.926 61.194 62.300 -0.299 0.000 0.945 364 V CB 2.025 33.622 31.823 -0.376 0.000 1.017 364 V HN 0.357 nan 8.190 nan 0.000 0.428 365 Q N 2.469 122.067 119.800 -0.338 0.000 2.316 365 Q HA 0.605 4.943 4.340 -0.003 0.000 0.264 365 Q C -1.559 174.237 176.000 -0.340 0.000 0.987 365 Q CA -0.450 55.179 55.803 -0.290 0.000 0.852 365 Q CB 2.490 31.151 28.738 -0.127 0.000 1.287 365 Q HN 0.744 nan 8.270 nan 0.000 0.448 366 F N 3.060 122.942 119.950 -0.114 0.000 2.445 366 F HA 0.165 4.690 4.527 -0.003 0.000 0.359 366 F C 1.139 176.910 175.800 -0.048 0.000 1.101 366 F CA -0.399 57.533 58.000 -0.113 0.000 1.177 366 F CB 0.411 39.300 39.000 -0.185 0.000 1.110 366 F HN 0.531 nan 8.300 nan 0.000 0.522 367 I N -1.528 119.122 120.570 0.135 0.000 4.227 367 I HA 0.438 4.606 4.170 -0.003 0.000 0.334 367 I C -0.090 176.077 176.117 0.083 0.000 1.341 367 I CA 0.106 61.464 61.300 0.098 0.000 1.123 367 I CB 0.620 38.674 38.000 0.091 0.000 1.097 367 I HN 0.467 nan 8.210 nan 0.000 0.399 368 E N 1.421 121.647 120.200 0.043 0.000 2.388 368 E HA 0.309 4.658 4.350 -0.003 0.000 0.280 368 E C -1.745 174.680 176.600 -0.291 0.000 1.019 368 E CA -0.595 55.724 56.400 -0.135 0.000 0.806 368 E CB 2.408 31.985 29.700 -0.206 0.000 1.246 368 E HN 0.279 nan 8.360 nan 0.000 0.443 369 Q N 3.213 122.769 119.800 -0.407 0.000 2.321 369 Q HA 0.434 4.772 4.340 -0.003 0.000 0.270 369 Q C -1.587 174.076 176.000 -0.561 0.000 1.032 369 Q CA -0.596 54.877 55.803 -0.550 0.000 0.784 369 Q CB 0.903 29.446 28.738 -0.325 0.000 1.264 369 Q HN 0.284 nan 8.270 nan 0.000 0.448 370 F N 1.675 121.506 119.950 -0.199 0.000 2.408 370 F HA 0.629 5.154 4.527 -0.003 0.000 0.325 370 F C 0.510 176.264 175.800 -0.077 0.000 1.082 370 F CA -0.632 57.350 58.000 -0.029 0.000 1.032 370 F CB 1.210 40.310 39.000 0.167 0.000 1.259 370 F HN 0.473 nan 8.300 nan 0.000 0.503 371 R N 0.749 121.369 120.500 0.200 0.000 2.739 371 R HA 0.273 4.611 4.340 -0.003 0.000 0.271 371 R C -1.304 175.006 176.300 0.018 0.000 1.010 371 R CA -0.875 55.251 56.100 0.045 0.000 0.897 371 R CB 1.857 32.172 30.300 0.025 0.000 1.236 371 R HN 0.847 nan 8.270 nan 0.000 0.466 372 Q N 1.978 121.713 119.800 -0.109 0.000 2.386 372 Q HA 0.261 4.599 4.340 -0.003 0.000 0.282 372 Q C -0.237 175.745 176.000 -0.031 0.000 1.050 372 Q CA 0.115 55.807 55.803 -0.184 0.000 0.918 372 Q CB 0.562 29.089 28.738 -0.353 0.000 1.266 372 Q HN 0.590 nan 8.270 nan 0.000 0.423 373 A N 2.037 124.838 122.820 -0.032 0.000 2.492 373 A HA 0.288 4.606 4.320 -0.003 0.000 0.236 373 A C 1.269 179.012 177.584 0.265 0.000 1.078 373 A CA 0.369 52.486 52.037 0.133 0.000 0.773 373 A CB -0.131 18.960 19.000 0.152 0.000 1.023 373 A HN 1.048 nan 8.150 nan 0.000 0.504 374 A N 0.506 123.491 122.820 0.276 0.000 2.131 374 A HA -0.115 4.203 4.320 -0.003 0.000 0.220 374 A C 1.278 179.130 177.584 0.448 0.000 1.158 374 A CA 1.814 54.078 52.037 0.379 0.000 0.665 374 A CB -0.595 18.654 19.000 0.414 0.000 0.795 374 A HN 0.861 nan 8.150 nan 0.000 0.460 375 D N -1.661 118.936 120.400 0.329 0.000 2.340 375 D HA -0.001 4.637 4.640 -0.003 0.000 0.220 375 D C -0.197 176.194 176.300 0.150 0.000 1.039 375 D CA 0.380 54.509 54.000 0.215 0.000 0.866 375 D CB -0.570 40.294 40.800 0.106 0.000 0.913 375 D HN 0.538 nan 8.370 nan 0.000 0.523 376 H N 0.960 120.162 119.070 0.219 0.000 2.429 376 H HA 0.316 4.870 4.556 -0.003 0.000 0.237 376 H C -2.196 173.245 175.328 0.188 0.000 1.378 376 H CA -1.674 54.499 56.048 0.208 0.000 1.170 376 H CB 0.575 30.454 29.762 0.195 0.000 1.671 376 H HN 0.126 nan 8.280 nan 0.000 0.541 377 P HA 0.020 nan 4.420 nan 0.000 0.270 377 P C -0.237 177.150 177.300 0.146 0.000 1.223 377 P CA -0.176 63.035 63.100 0.184 0.000 0.785 377 P CB 1.883 33.660 31.700 0.127 0.000 0.923 378 V N 4.019 123.985 119.914 0.087 0.000 2.349 378 V HA 0.232 4.350 4.120 -0.003 0.000 0.284 378 V C 0.772 176.889 176.094 0.039 0.000 1.014 378 V CA -0.801 61.541 62.300 0.071 0.000 0.826 378 V CB 1.049 32.885 31.823 0.021 0.000 1.009 378 V HN 0.524 nan 8.190 nan 0.000 0.431 379 I N 4.057 124.666 120.570 0.066 0.000 2.710 379 I HA 0.137 4.305 4.170 -0.003 0.000 0.286 379 I C 1.725 177.849 176.117 0.012 0.000 1.181 379 I CA 0.384 61.701 61.300 0.029 0.000 1.430 379 I CB 1.405 39.429 38.000 0.041 0.000 1.367 379 I HN 0.762 nan 8.210 nan 0.000 0.577 380 A N 4.198 127.008 122.820 -0.017 0.000 2.070 380 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 380 A C 1.879 179.450 177.584 -0.021 0.000 1.159 380 A CA 1.969 53.990 52.037 -0.026 0.000 0.656 380 A CB -1.011 17.968 19.000 -0.036 0.000 0.800 380 A HN 0.896 nan 8.150 nan 0.000 0.453 381 T N -5.497 109.044 114.554 -0.021 0.000 3.129 381 T HA 0.094 4.443 4.350 -0.003 0.000 0.251 381 T C 0.262 174.922 174.700 -0.066 0.000 1.117 381 T CA 0.648 62.727 62.100 -0.034 0.000 1.034 381 T CB -0.251 68.584 68.868 -0.056 0.000 0.968 381 T HN 0.397 nan 8.240 nan 0.000 0.526 382 Y N 2.085 122.245 120.300 -0.233 0.000 2.490 382 Y HA 0.368 4.916 4.550 -0.003 0.000 0.346 382 Y C -2.308 173.486 175.900 -0.177 0.000 1.023 382 Y CA -3.238 54.656 58.100 -0.343 0.000 1.142 382 Y CB 1.421 39.635 38.460 -0.410 0.000 1.126 382 Y HN -0.079 nan 8.280 nan 0.000 0.647 383 P HA -0.212 nan 4.420 nan 0.000 0.217 383 P C 0.584 177.681 177.300 -0.338 0.000 1.148 383 P CA 1.594 64.571 63.100 -0.204 0.000 0.828 383 P CB 0.557 32.197 31.700 -0.100 0.000 0.783 384 E N 0.089 119.962 120.200 -0.546 0.000 2.331 384 E HA -0.091 4.257 4.350 -0.003 0.000 0.199 384 E C 2.299 178.539 176.600 -0.599 0.000 1.008 384 E CA 1.273 57.344 56.400 -0.547 0.000 0.843 384 E CB -1.350 27.988 29.700 -0.602 0.000 0.761 384 E HN 0.348 nan 8.360 nan 0.000 0.507 385 G N 0.587 108.874 108.800 -0.854 0.000 2.470 385 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.220 385 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.220 385 G C 0.464 175.373 174.900 0.014 0.000 1.121 385 G CA -0.054 44.855 45.100 -0.319 0.000 0.766 385 G HN 0.196 nan 8.290 nan 0.000 0.553 386 L N 1.543 122.723 121.223 -0.071 0.000 2.363 386 L HA 0.362 4.700 4.340 -0.003 0.000 0.286 386 L C 0.810 177.674 176.870 -0.011 0.000 1.106 386 L CA -0.822 53.984 54.840 -0.056 0.000 0.859 386 L CB 0.290 42.299 42.059 -0.083 0.000 1.223 386 L HN 0.387 nan 8.230 nan 0.000 0.446 387 Y N 3.090 123.377 120.300 -0.021 0.000 2.535 387 Y HA 0.348 4.896 4.550 -0.004 0.000 0.264 387 Y C 0.277 176.163 175.900 -0.023 0.000 1.087 387 Y CA -0.665 57.424 58.100 -0.018 0.000 1.285 387 Y CB -0.244 38.225 38.460 0.016 0.000 1.200 387 Y HN 0.307 nan 8.280 nan 0.000 0.514 388 L N 3.309 124.154 121.223 -0.629 0.000 2.313 388 L HA 0.382 4.720 4.340 -0.003 0.000 0.282 388 L C -1.003 175.759 176.870 -0.179 0.000 1.092 388 L CA -0.396 54.229 54.840 -0.359 0.000 0.831 388 L CB 0.384 42.153 42.059 -0.485 0.000 1.159 388 L HN 0.031 nan 8.230 nan 0.000 0.442 389 K N 4.272 124.600 120.400 -0.120 0.000 2.259 389 K HA 0.841 5.159 4.320 -0.003 0.000 0.252 389 K C -0.390 176.173 176.600 -0.062 0.000 0.936 389 K CA -0.654 55.548 56.287 -0.142 0.000 0.810 389 K CB 2.051 34.439 32.500 -0.187 0.000 1.143 389 K HN 0.770 nan 8.250 nan 0.000 0.427 390 G N 1.341 110.052 108.800 -0.148 0.000 2.579 390 G HA2 0.668 4.626 3.960 -0.003 0.000 0.292 390 G HA3 0.668 4.626 3.960 -0.003 0.000 0.292 390 G C -1.860 172.749 174.900 -0.485 0.000 1.484 390 G CA -0.628 44.411 45.100 -0.102 0.000 0.813 390 G HN 0.243 nan 8.290 nan 0.000 0.515 391 F N -0.197 119.755 119.950 0.003 0.000 2.645 391 F HA 0.773 5.298 4.527 -0.003 0.000 0.310 391 F C 0.315 176.082 175.800 -0.055 0.000 1.102 391 F CA -0.755 57.181 58.000 -0.106 0.000 0.952 391 F CB 2.635 41.639 39.000 0.008 0.000 1.326 391 F HN 0.752 nan 8.300 nan 0.000 0.456 392 A N 1.165 124.025 122.820 0.067 0.000 2.271 392 A HA 0.744 5.062 4.320 -0.003 0.000 0.317 392 A C -1.276 176.328 177.584 0.033 0.000 1.245 392 A CA -0.465 51.602 52.037 0.051 0.000 0.857 392 A CB 0.262 19.255 19.000 -0.012 0.000 1.175 392 A HN 0.807 nan 8.150 nan 0.000 0.512 393 C N 1.559 120.825 119.300 -0.057 0.000 2.507 393 C HA 0.790 5.248 4.460 -0.003 0.000 0.319 393 C C 0.295 175.184 174.990 -0.168 0.000 1.208 393 C CA -0.755 58.165 59.018 -0.165 0.000 1.619 393 C CB 1.306 28.888 27.740 -0.263 0.000 2.230 393 C HN 0.971 nan 8.230 nan 0.000 0.492 394 R N 1.877 122.273 120.500 -0.174 0.000 2.437 394 R HA 0.700 5.038 4.340 -0.003 0.000 0.310 394 R C -0.585 175.636 176.300 -0.131 0.000 0.955 394 R CA -0.229 55.798 56.100 -0.122 0.000 0.851 394 R CB 1.043 31.300 30.300 -0.073 0.000 1.161 394 R HN 0.676 nan 8.270 nan 0.000 0.446 395 V N 0.000 119.854 119.914 -0.099 0.000 2.409 395 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 395 V CA 0.000 62.246 62.300 -0.089 0.000 1.235 395 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556