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 1f1r_1_B DATA FIRST_RESID 3 DATA SEQUENCE NFVPTPSVPA PDIVRCAYME IVVTDLAKSR EFYVDVLGLH VTEEDENTIY DATA SEQUENCE LRSLEEFIHH NLVLRQGPIA AVAAFAYRVK SPAEVDAAEA YYKELGCRTE DATA SEQUENCE RRKEGFTKGI GDSVRVEDPL GFPYEFFYET EHVERLTQRY DLYSAGELVR DATA SEQUENCE LDHFNQVTPD VPRGRAYLED LGFRVSEDIK DSDGVTYAAW MHRKQTVHDT DATA SEQUENCE ALTGGNGPRM HHVAFATHEK HNIIQICDKM GALRISDRIE RGPGRHGVSN DATA SEQUENCE AFYLYILDPD GHRIEIYTQD YYTGDPDNPT ITWDVHDNQR RDWWGNPVVP DATA SEQUENCE SWYTEASLVL DLDGNPQPVI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.247 175.510 -0.439 0.000 1.280 3 N CA 0.000 52.815 53.050 -0.392 0.000 0.885 3 N CB 0.000 38.157 38.487 -0.551 0.000 1.341 4 F N 2.775 122.713 119.950 -0.021 0.000 2.471 4 F HA 0.277 4.337 4.527 -0.778 0.000 0.353 4 F C 1.029 176.816 175.800 -0.021 0.000 1.113 4 F CA -0.345 57.647 58.000 -0.013 0.000 1.262 4 F CB 0.430 39.429 39.000 -0.002 0.000 1.146 4 F HN -0.146 nan 8.300 nan 0.000 0.578 5 V N 5.230 125.250 119.914 0.177 0.000 2.572 5 V HA 0.095 3.749 4.120 -0.778 0.000 0.291 5 V C -1.579 174.574 176.094 0.098 0.000 1.039 5 V CA -1.366 60.982 62.300 0.080 0.000 1.055 5 V CB 0.086 31.949 31.823 0.067 0.000 0.969 5 V HN 0.568 nan 8.190 nan 0.000 0.482 6 P HA 0.122 nan 4.420 nan 0.000 0.269 6 P C -0.335 176.945 177.300 -0.032 0.000 1.215 6 P CA -0.186 62.915 63.100 0.001 0.000 0.780 6 P CB 0.304 31.984 31.700 -0.034 0.000 0.898 7 T N 3.559 118.089 114.554 -0.040 0.000 2.727 7 T HA 0.324 4.207 4.350 -0.778 0.000 0.298 7 T C -1.999 172.619 174.700 -0.137 0.000 0.942 7 T CA -0.929 61.133 62.100 -0.063 0.000 0.997 7 T CB -0.230 68.623 68.868 -0.025 0.000 0.917 7 T HN 0.332 nan 8.240 nan 0.000 0.487 8 P HA 0.065 nan 4.420 nan 0.000 0.269 8 P C 0.809 178.018 177.300 -0.152 0.000 1.211 8 P CA -0.261 62.646 63.100 -0.321 0.000 0.781 8 P CB 0.480 31.749 31.700 -0.717 0.000 0.877 9 S N -0.772 114.864 115.700 -0.107 0.000 2.501 9 S HA 0.059 4.062 4.470 -0.778 0.000 0.220 9 S C 0.741 175.328 174.600 -0.023 0.000 0.997 9 S CA -0.016 58.153 58.200 -0.051 0.000 0.919 9 S CB -0.833 62.342 63.200 -0.041 0.000 0.778 9 S HN 0.360 nan 8.310 nan 0.000 0.523 10 V N 0.389 120.290 119.914 -0.021 0.000 2.686 10 V HA 0.589 4.242 4.120 -0.778 0.000 0.295 10 V C -2.367 173.796 176.094 0.114 0.000 1.057 10 V CA -2.671 59.650 62.300 0.034 0.000 1.012 10 V CB 0.390 32.237 31.823 0.039 0.000 1.006 10 V HN 0.108 nan 8.190 nan 0.000 0.477 11 P HA 0.249 nan 4.420 nan 0.000 0.269 11 P C -0.108 177.221 177.300 0.048 0.000 1.215 11 P CA 0.114 63.251 63.100 0.061 0.000 0.780 11 P CB 0.812 32.512 31.700 -0.000 0.000 0.898 12 A N 4.366 127.126 122.820 -0.100 0.000 2.366 12 A HA 0.441 4.295 4.320 -0.778 0.000 0.249 12 A C -1.887 175.471 177.584 -0.377 0.000 1.084 12 A CA -1.266 50.447 52.037 -0.540 0.000 0.794 12 A CB -1.173 17.493 19.000 -0.556 0.000 1.034 12 A HN 0.474 nan 8.150 nan 0.000 0.491 13 P HA 0.077 nan 4.420 nan 0.000 0.271 13 P C -0.939 176.213 177.300 -0.247 0.000 1.218 13 P CA -0.168 62.751 63.100 -0.301 0.000 0.780 13 P CB 0.576 32.037 31.700 -0.398 0.000 0.901 14 D N 2.637 122.942 120.400 -0.158 0.000 2.352 14 D HA 0.208 4.381 4.640 -0.778 0.000 0.245 14 D C -0.191 176.040 176.300 -0.115 0.000 1.224 14 D CA -0.211 53.705 54.000 -0.139 0.000 0.879 14 D CB -0.337 40.406 40.800 -0.095 0.000 1.057 14 D HN 0.204 nan 8.370 nan 0.000 0.491 15 I N 3.934 124.403 120.570 -0.169 0.000 2.365 15 I HA 0.051 3.754 4.170 -0.778 0.000 0.291 15 I C 1.506 177.533 176.117 -0.149 0.000 1.004 15 I CA -0.705 60.516 61.300 -0.132 0.000 1.311 15 I CB 2.007 39.865 38.000 -0.236 0.000 1.401 15 I HN 0.199 nan 8.210 nan 0.000 0.491 16 V N 5.797 125.670 119.914 -0.067 0.000 2.426 16 V HA 0.115 3.768 4.120 -0.778 0.000 0.242 16 V C 0.554 176.618 176.094 -0.049 0.000 1.036 16 V CA 1.030 63.299 62.300 -0.052 0.000 1.044 16 V CB -0.413 31.405 31.823 -0.008 0.000 0.688 16 V HN 0.945 nan 8.190 nan 0.000 0.462 17 R N -0.885 119.610 120.500 -0.007 0.000 2.774 17 R HA 0.403 4.276 4.340 -0.778 0.000 0.279 17 R C -0.794 175.550 176.300 0.073 0.000 1.022 17 R CA -0.425 55.684 56.100 0.015 0.000 0.855 17 R CB 0.528 30.818 30.300 -0.016 0.000 1.279 17 R HN 0.208 nan 8.270 nan 0.000 0.485 18 C N -0.202 119.067 119.300 -0.051 0.000 2.652 18 C HA 0.805 4.799 4.460 -0.778 0.000 0.412 18 C C 1.267 176.109 174.990 -0.247 0.000 1.294 18 C CA 0.274 59.054 59.018 -0.396 0.000 2.127 18 C CB 0.412 27.479 27.740 -1.121 0.000 2.691 18 C HN 0.944 nan 8.230 nan 0.000 0.615 19 A N 1.965 124.715 122.820 -0.116 0.000 1.975 19 A HA 0.593 4.446 4.320 -0.778 0.000 0.197 19 A C 0.249 177.968 177.584 0.224 0.000 1.537 19 A CA 0.618 52.712 52.037 0.096 0.000 0.972 19 A CB 0.096 19.316 19.000 0.367 0.000 1.019 19 A HN 1.628 nan 8.150 nan 0.000 0.488 20 Y N -3.021 117.358 120.300 0.131 0.000 2.713 20 Y HA 0.734 4.817 4.550 -0.779 0.000 0.335 20 Y C -1.134 174.807 175.900 0.069 0.000 1.222 20 Y CA -1.453 56.722 58.100 0.126 0.000 1.061 20 Y CB 0.776 39.340 38.460 0.173 0.000 1.314 20 Y HN 0.178 nan 8.280 nan 0.000 0.453 21 M N 2.363 122.047 119.600 0.140 0.000 2.457 21 M HA 0.458 4.472 4.480 -0.778 0.000 0.300 21 M C -1.782 174.481 176.300 -0.062 0.000 1.141 21 M CA -0.529 54.613 55.300 -0.263 0.000 0.901 21 M CB 2.432 34.774 32.600 -0.430 0.000 1.687 21 M HN 0.939 nan 8.290 nan 0.000 0.449 22 E N 4.880 124.966 120.200 -0.188 0.000 2.133 22 E HA 0.506 4.390 4.350 -0.778 0.000 0.274 22 E C -1.699 174.749 176.600 -0.253 0.000 0.930 22 E CA -0.466 55.860 56.400 -0.124 0.000 0.770 22 E CB 1.129 30.806 29.700 -0.038 0.000 1.104 22 E HN 0.682 nan 8.360 nan 0.000 0.403 23 I N 4.441 124.852 120.570 -0.265 0.000 2.433 23 I HA 0.283 3.987 4.170 -0.778 0.000 0.292 23 I C -0.460 175.538 176.117 -0.198 0.000 1.001 23 I CA -1.191 59.922 61.300 -0.310 0.000 1.119 23 I CB 1.961 39.733 38.000 -0.380 0.000 1.289 23 I HN 0.303 nan 8.210 nan 0.000 0.438 24 V N 6.633 126.473 119.914 -0.125 0.000 2.465 24 V HA 0.368 4.021 4.120 -0.778 0.000 0.279 24 V C 0.129 176.270 176.094 0.077 0.000 1.045 24 V CA -0.519 61.758 62.300 -0.038 0.000 0.938 24 V CB 1.635 33.444 31.823 -0.023 0.000 0.986 24 V HN 0.549 nan 8.190 nan 0.000 0.467 25 V N 1.870 121.810 119.914 0.043 0.000 2.960 25 V HA 0.637 4.291 4.120 -0.778 0.000 0.315 25 V C 0.776 176.880 176.094 0.017 0.000 1.087 25 V CA 0.162 62.504 62.300 0.070 0.000 0.982 25 V CB 1.652 33.517 31.823 0.070 0.000 1.039 25 V HN 0.852 nan 8.190 nan 0.000 0.437 26 T N -2.377 112.177 114.554 -0.000 0.000 3.051 26 T HA 0.147 4.030 4.350 -0.778 0.000 0.255 26 T C 0.371 175.064 174.700 -0.012 0.000 1.085 26 T CA 1.076 63.167 62.100 -0.015 0.000 1.109 26 T CB -0.101 68.749 68.868 -0.030 0.000 0.921 26 T HN 0.820 nan 8.240 nan 0.000 0.488 27 D N 0.317 120.713 120.400 -0.006 0.000 2.402 27 D HA 0.253 4.426 4.640 -0.778 0.000 0.252 27 D C 0.639 176.945 176.300 0.011 0.000 1.294 27 D CA -0.638 53.361 54.000 -0.002 0.000 0.948 27 D CB 1.536 42.332 40.800 -0.007 0.000 1.202 27 D HN -0.002 nan 8.370 nan 0.000 0.561 28 L N 4.219 125.445 121.223 0.005 0.000 2.042 28 L HA -0.061 3.812 4.340 -0.778 0.000 0.210 28 L C 2.135 179.019 176.870 0.024 0.000 1.076 28 L CA 2.417 57.261 54.840 0.008 0.000 0.749 28 L CB -0.408 41.644 42.059 -0.012 0.000 0.893 28 L HN 0.528 nan 8.230 nan 0.000 0.432 29 A N -1.223 121.608 122.820 0.019 0.000 1.930 29 A HA -0.226 3.627 4.320 -0.778 0.000 0.217 29 A C 2.439 180.047 177.584 0.039 0.000 1.175 29 A CA 1.751 53.803 52.037 0.024 0.000 0.627 29 A CB -0.491 18.518 19.000 0.014 0.000 0.815 29 A HN 0.429 nan 8.150 nan 0.000 0.443 30 K N -0.195 120.226 120.400 0.034 0.000 2.026 30 K HA -0.095 3.758 4.320 -0.778 0.000 0.208 30 K C 2.271 178.920 176.600 0.082 0.000 1.048 30 K CA 1.526 57.836 56.287 0.038 0.000 0.929 30 K CB -0.139 32.366 32.500 0.009 0.000 0.713 30 K HN 0.452 nan 8.250 nan 0.000 0.439 31 S N 0.473 116.239 115.700 0.109 0.000 2.383 31 S HA -0.121 3.882 4.470 -0.778 0.000 0.227 31 S C 1.811 176.607 174.600 0.326 0.000 1.026 31 S CA 0.977 59.321 58.200 0.240 0.000 0.981 31 S CB -0.202 63.144 63.200 0.244 0.000 0.818 31 S HN 0.334 nan 8.310 nan 0.000 0.472 32 R N 1.319 121.927 120.500 0.179 0.000 2.096 32 R HA -0.135 3.738 4.340 -0.778 0.000 0.235 32 R C 2.313 178.688 176.300 0.125 0.000 1.127 32 R CA 1.642 57.826 56.100 0.139 0.000 0.968 32 R CB -0.225 30.110 30.300 0.059 0.000 0.861 32 R HN 0.539 nan 8.270 nan 0.000 0.440 33 E N -0.587 119.677 120.200 0.106 0.000 2.085 33 E HA -0.237 3.646 4.350 -0.778 0.000 0.194 33 E C 1.679 178.328 176.600 0.082 0.000 0.994 33 E CA 1.372 57.815 56.400 0.073 0.000 0.801 33 E CB -0.212 29.527 29.700 0.065 0.000 0.743 33 E HN 0.361 nan 8.360 nan 0.000 0.453 34 F N -0.036 119.878 119.950 -0.061 0.000 2.084 34 F HA -0.164 3.898 4.527 -0.774 0.000 0.296 34 F C 1.713 177.372 175.800 -0.235 0.000 1.111 34 F CA 1.543 59.434 58.000 -0.181 0.000 1.224 34 F CB -0.461 38.361 39.000 -0.298 0.000 0.991 34 F HN 0.057 nan 8.300 nan 0.000 0.471 35 Y N -0.716 119.598 120.300 0.024 0.000 2.314 35 Y HA -0.114 3.969 4.550 -0.778 0.000 0.293 35 Y C 2.269 178.036 175.900 -0.222 0.000 1.129 35 Y CA 1.491 59.504 58.100 -0.146 0.000 1.201 35 Y CB -0.623 37.821 38.460 -0.027 0.000 0.999 35 Y HN -0.065 nan 8.280 nan 0.000 0.541 36 V N -0.983 118.928 119.914 -0.004 0.000 2.599 36 V HA -0.104 3.549 4.120 -0.778 0.000 0.237 36 V C 1.572 177.590 176.094 -0.127 0.000 1.081 36 V CA 1.329 63.577 62.300 -0.087 0.000 1.107 36 V CB -0.336 31.460 31.823 -0.044 0.000 0.808 36 V HN 0.183 nan 8.190 nan 0.000 0.486 37 D N 0.450 120.798 120.400 -0.088 0.000 2.149 37 D HA -0.085 4.088 4.640 -0.778 0.000 0.201 37 D C 2.076 178.296 176.300 -0.135 0.000 0.972 37 D CA 1.213 55.159 54.000 -0.090 0.000 0.835 37 D CB 0.044 40.816 40.800 -0.046 0.000 0.966 37 D HN 0.306 nan 8.370 nan 0.000 0.476 38 V N 0.846 120.643 119.914 -0.196 0.000 2.341 38 V HA -0.065 3.589 4.120 -0.778 0.000 0.240 38 V C 2.527 178.415 176.094 -0.343 0.000 1.035 38 V CA 0.782 62.924 62.300 -0.263 0.000 1.033 38 V CB -0.308 31.317 31.823 -0.330 0.000 0.678 38 V HN 0.113 nan 8.190 nan 0.000 0.464 39 L N 0.420 121.356 121.223 -0.478 0.000 2.313 39 L HA 0.215 4.088 4.340 -0.778 0.000 0.214 39 L C 1.826 178.489 176.870 -0.345 0.000 1.119 39 L CA 1.070 55.643 54.840 -0.444 0.000 0.809 39 L CB -0.613 41.117 42.059 -0.549 0.000 0.933 39 L HN 0.639 nan 8.230 nan 0.000 0.449 40 G N 0.522 109.134 108.800 -0.312 0.000 2.143 40 G HA2 -0.271 3.222 3.960 -0.778 0.000 0.249 40 G HA3 -0.271 3.222 3.960 -0.778 0.000 0.249 40 G C 0.251 174.845 174.900 -0.509 0.000 0.981 40 G CA -0.172 44.721 45.100 -0.345 0.000 0.665 40 G HN 0.201 nan 8.290 nan 0.000 0.528 41 L N 1.087 122.062 121.223 -0.413 0.000 2.482 41 L HA 0.311 4.184 4.340 -0.778 0.000 0.273 41 L C 1.007 177.589 176.870 -0.480 0.000 1.228 41 L CA -0.514 54.078 54.840 -0.413 0.000 0.827 41 L CB 0.346 42.251 42.059 -0.258 0.000 1.099 41 L HN 0.198 nan 8.230 nan 0.000 0.494 42 H N 1.360 120.373 119.070 -0.096 0.000 2.489 42 H HA 0.228 4.315 4.556 -0.781 0.000 0.322 42 H C -0.577 174.716 175.328 -0.058 0.000 1.091 42 H CA -0.653 55.353 56.048 -0.070 0.000 1.291 42 H CB 1.598 31.320 29.762 -0.067 0.000 1.436 42 H HN 0.198 nan 8.280 nan 0.000 0.480 43 V N 4.127 124.062 119.914 0.035 0.000 2.455 43 V HA -0.043 3.610 4.120 -0.778 0.000 0.273 43 V C 1.210 177.307 176.094 0.004 0.000 1.045 43 V CA 0.178 62.484 62.300 0.010 0.000 0.976 43 V CB 1.098 32.922 31.823 0.002 0.000 0.993 43 V HN 0.901 nan 8.190 nan 0.000 0.475 44 T N 4.312 118.847 114.554 -0.033 0.000 2.809 44 T HA 0.035 3.918 4.350 -0.778 0.000 0.260 44 T C 0.482 175.127 174.700 -0.093 0.000 1.039 44 T CA 1.085 63.108 62.100 -0.129 0.000 1.141 44 T CB 0.029 68.685 68.868 -0.353 0.000 0.869 44 T HN 0.924 nan 8.240 nan 0.000 0.437 45 E N 0.546 120.735 120.200 -0.020 0.000 2.416 45 E HA 0.503 4.386 4.350 -0.778 0.000 0.280 45 E C -1.706 174.983 176.600 0.149 0.000 1.055 45 E CA -1.077 55.345 56.400 0.037 0.000 0.825 45 E CB 1.647 31.347 29.700 -0.000 0.000 1.312 45 E HN 0.409 nan 8.360 nan 0.000 0.452 46 E N 0.838 121.106 120.200 0.113 0.000 2.430 46 E HA 0.552 4.436 4.350 -0.778 0.000 0.279 46 E C -1.521 175.130 176.600 0.085 0.000 1.003 46 E CA -0.820 55.653 56.400 0.121 0.000 0.801 46 E CB 2.001 31.732 29.700 0.052 0.000 1.313 46 E HN 0.596 nan 8.360 nan 0.000 0.459 47 D N -0.731 119.710 120.400 0.069 0.000 2.867 47 D HA 0.154 4.327 4.640 -0.778 0.000 0.308 47 D C 0.355 176.668 176.300 0.021 0.000 1.202 47 D CA -0.674 53.352 54.000 0.044 0.000 1.035 47 D CB 0.301 41.132 40.800 0.052 0.000 1.427 47 D HN 0.475 nan 8.370 nan 0.000 0.570 48 E N -0.835 119.374 120.200 0.015 0.000 2.204 48 E HA -0.102 3.781 4.350 -0.778 0.000 0.195 48 E C 0.590 177.188 176.600 -0.004 0.000 0.990 48 E CA 0.884 57.287 56.400 0.005 0.000 0.821 48 E CB -0.169 29.534 29.700 0.005 0.000 0.750 48 E HN 0.316 nan 8.360 nan 0.000 0.477 49 N N 0.132 118.829 118.700 -0.005 0.000 2.197 49 N HA 0.006 4.279 4.740 -0.778 0.000 0.201 49 N C 0.071 175.547 175.510 -0.055 0.000 1.148 49 N CA 0.545 53.581 53.050 -0.022 0.000 0.883 49 N CB 1.438 39.916 38.487 -0.014 0.000 1.012 49 N HN 0.117 nan 8.380 nan 0.000 0.507 50 T N -1.682 112.834 114.554 -0.064 0.000 2.932 50 T HA 0.667 4.550 4.350 -0.778 0.000 0.318 50 T C -1.018 173.572 174.700 -0.183 0.000 1.265 50 T CA -0.687 61.310 62.100 -0.171 0.000 1.036 50 T CB 1.771 70.512 68.868 -0.211 0.000 1.209 50 T HN -0.106 nan 8.240 nan 0.000 0.484 51 I N 2.000 122.371 120.570 -0.332 0.000 2.498 51 I HA 0.425 4.128 4.170 -0.778 0.000 0.290 51 I C -1.376 174.469 176.117 -0.454 0.000 1.032 51 I CA -1.154 60.005 61.300 -0.234 0.000 1.073 51 I CB 2.133 40.039 38.000 -0.156 0.000 1.251 51 I HN 0.678 nan 8.210 nan 0.000 0.426 52 Y N 6.253 126.466 120.300 -0.145 0.000 2.342 52 Y HA 0.607 4.690 4.550 -0.779 0.000 0.338 52 Y C -0.278 175.540 175.900 -0.137 0.000 0.965 52 Y CA -0.488 57.499 58.100 -0.188 0.000 1.159 52 Y CB 1.325 39.704 38.460 -0.135 0.000 1.157 52 Y HN 0.278 nan 8.280 nan 0.000 0.486 53 L N 4.883 126.094 121.223 -0.020 0.000 2.333 53 L HA 0.766 4.639 4.340 -0.778 0.000 0.269 53 L C -0.466 176.443 176.870 0.064 0.000 1.010 53 L CA -1.154 53.682 54.840 -0.006 0.000 0.818 53 L CB 2.365 44.377 42.059 -0.077 0.000 1.306 53 L HN 0.604 nan 8.230 nan 0.000 0.430 54 R N -0.167 120.370 120.500 0.062 0.000 2.774 54 R HA 0.712 4.585 4.340 -0.778 0.000 0.272 54 R C -0.903 175.467 176.300 0.116 0.000 1.000 54 R CA -0.729 55.428 56.100 0.096 0.000 0.906 54 R CB 1.776 32.100 30.300 0.040 0.000 1.227 54 R HN 0.645 nan 8.270 nan 0.000 0.468 55 S N 0.933 116.719 115.700 0.143 0.000 2.681 55 S HA 0.129 4.133 4.470 -0.778 0.000 0.270 55 S C 1.090 175.745 174.600 0.092 0.000 1.209 55 S CA -0.829 57.448 58.200 0.127 0.000 0.988 55 S CB 0.935 64.251 63.200 0.193 0.000 1.006 55 S HN 0.672 nan 8.310 nan 0.000 0.558 56 L N 0.629 121.882 121.223 0.050 0.000 2.042 56 L HA -0.032 3.842 4.340 -0.778 0.000 0.210 56 L C 1.958 178.799 176.870 -0.048 0.000 1.076 56 L CA 1.920 56.723 54.840 -0.063 0.000 0.749 56 L CB -0.620 41.394 42.059 -0.074 0.000 0.893 56 L HN 0.864 nan 8.230 nan 0.000 0.432 57 E N -1.080 119.126 120.200 0.010 0.000 2.451 57 E HA 0.033 3.916 4.350 -0.778 0.000 0.194 57 E C -0.095 176.552 176.600 0.078 0.000 1.027 57 E CA -0.221 56.207 56.400 0.046 0.000 0.914 57 E CB 0.302 30.050 29.700 0.080 0.000 1.054 57 E HN 0.289 nan 8.360 nan 0.000 0.461 58 E N 0.324 120.551 120.200 0.045 0.000 2.313 58 E HA 0.085 3.968 4.350 -0.778 0.000 0.272 58 E C -0.081 176.538 176.600 0.032 0.000 1.038 58 E CA -0.319 56.088 56.400 0.010 0.000 0.863 58 E CB 0.477 30.160 29.700 -0.028 0.000 1.060 58 E HN 0.140 nan 8.360 nan 0.000 0.402 59 F N 3.451 123.352 119.950 -0.082 0.000 2.746 59 F HA 0.345 4.404 4.527 -0.780 0.000 0.313 59 F C 0.555 176.263 175.800 -0.152 0.000 1.095 59 F CA -0.697 57.224 58.000 -0.132 0.000 1.224 59 F CB -0.585 38.292 39.000 -0.204 0.000 1.060 59 F HN 0.351 nan 8.300 nan 0.000 0.584 60 I N -0.964 119.111 120.570 -0.825 0.000 3.211 60 I HA 0.152 3.855 4.170 -0.778 0.000 0.297 60 I C 2.145 178.137 176.117 -0.207 0.000 1.095 60 I CA -0.423 60.578 61.300 -0.499 0.000 1.239 60 I CB 0.229 37.944 38.000 -0.475 0.000 1.455 60 I HN 0.099 nan 8.210 nan 0.000 0.630 61 H N 1.643 120.546 119.070 -0.279 0.000 2.352 61 H HA -0.131 3.959 4.556 -0.777 0.000 0.299 61 H C -0.142 175.104 175.328 -0.137 0.000 1.097 61 H CA 2.092 58.010 56.048 -0.216 0.000 1.311 61 H CB 0.145 29.754 29.762 -0.255 0.000 1.377 61 H HN 0.814 nan 8.280 nan 0.000 0.504 62 H N -3.184 115.863 119.070 -0.038 0.000 3.003 62 H HA 0.171 4.260 4.556 -0.779 0.000 0.327 62 H C -0.619 174.704 175.328 -0.008 0.000 1.353 62 H CA -0.594 55.425 56.048 -0.048 0.000 1.142 62 H CB 0.561 30.341 29.762 0.029 0.000 1.864 62 H HN 0.037 nan 8.280 nan 0.000 0.529 63 N N -0.253 118.594 118.700 0.245 0.000 2.273 63 N HA 0.287 4.560 4.740 -0.778 0.000 0.192 63 N C -0.455 175.260 175.510 0.343 0.000 1.132 63 N CA 0.011 53.233 53.050 0.287 0.000 0.887 63 N CB 1.375 40.042 38.487 0.301 0.000 1.048 63 N HN 0.239 nan 8.380 nan 0.000 0.490 64 L N 1.141 122.507 121.223 0.238 0.000 2.455 64 L HA 0.537 4.410 4.340 -0.778 0.000 0.264 64 L C -1.479 175.291 176.870 -0.167 0.000 0.968 64 L CA -0.870 54.014 54.840 0.074 0.000 0.827 64 L CB 2.937 44.994 42.059 -0.003 0.000 1.317 64 L HN -0.232 nan 8.230 nan 0.000 0.407 65 V N 4.253 124.005 119.914 -0.270 0.000 2.444 65 V HA 0.466 4.119 4.120 -0.778 0.000 0.294 65 V C -0.266 175.575 176.094 -0.421 0.000 1.022 65 V CA -0.459 61.520 62.300 -0.536 0.000 0.850 65 V CB 1.999 33.463 31.823 -0.598 0.000 0.992 65 V HN 0.481 nan 8.190 nan 0.000 0.426 66 L N 5.418 126.373 121.223 -0.447 0.000 2.296 66 L HA 0.680 4.553 4.340 -0.778 0.000 0.286 66 L C 0.009 176.709 176.870 -0.283 0.000 1.023 66 L CA -0.415 54.227 54.840 -0.332 0.000 0.812 66 L CB 1.497 43.373 42.059 -0.306 0.000 1.223 66 L HN 0.570 nan 8.230 nan 0.000 0.421 67 R N 2.573 122.952 120.500 -0.201 0.000 2.561 67 R HA 0.321 4.195 4.340 -0.778 0.000 0.297 67 R C -0.800 175.448 176.300 -0.087 0.000 0.969 67 R CA -0.640 55.370 56.100 -0.150 0.000 0.879 67 R CB 2.071 32.289 30.300 -0.137 0.000 1.178 67 R HN 0.612 nan 8.270 nan 0.000 0.445 68 Q N 1.731 121.493 119.800 -0.064 0.000 2.327 68 Q HA 0.482 4.355 4.340 -0.778 0.000 0.254 68 Q C -0.771 175.212 176.000 -0.029 0.000 0.952 68 Q CA 0.036 55.817 55.803 -0.037 0.000 0.884 68 Q CB 1.448 30.169 28.738 -0.028 0.000 1.224 68 Q HN 0.829 nan 8.270 nan 0.000 0.422 69 G N 2.402 111.190 108.800 -0.020 0.000 2.649 69 G HA2 0.378 3.871 3.960 -0.778 0.000 0.290 69 G HA3 0.378 3.871 3.960 -0.778 0.000 0.290 69 G C -2.521 172.370 174.900 -0.014 0.000 1.426 69 G CA -0.885 44.205 45.100 -0.017 0.000 0.794 69 G HN 0.560 nan 8.290 nan 0.000 0.483 70 P HA 0.177 nan 4.420 nan 0.000 0.224 70 P C 0.305 177.595 177.300 -0.018 0.000 1.157 70 P CA 0.644 63.734 63.100 -0.015 0.000 0.799 70 P CB 0.826 32.517 31.700 -0.014 0.000 0.809 71 I N 0.134 120.695 120.570 -0.015 0.000 2.447 71 I HA 0.381 4.084 4.170 -0.778 0.000 0.287 71 I C 0.038 176.154 176.117 -0.002 0.000 1.023 71 I CA -1.417 59.873 61.300 -0.016 0.000 1.083 71 I CB 2.076 40.066 38.000 -0.017 0.000 1.245 71 I HN -0.175 nan 8.210 nan 0.000 0.434 72 A N 5.296 128.110 122.820 -0.011 0.000 2.524 72 A HA 0.692 4.545 4.320 -0.778 0.000 0.250 72 A C 0.199 177.850 177.584 0.111 0.000 1.078 72 A CA 0.477 52.535 52.037 0.034 0.000 0.761 72 A CB 0.019 18.930 19.000 -0.148 0.000 1.012 72 A HN 0.985 nan 8.150 nan 0.000 0.500 73 A N 1.854 124.794 122.820 0.200 0.000 2.515 73 A HA 0.603 4.456 4.320 -0.778 0.000 0.292 73 A C -1.218 176.343 177.584 -0.039 0.000 1.065 73 A CA -0.392 51.714 52.037 0.115 0.000 0.641 73 A CB 0.461 19.475 19.000 0.023 0.000 1.306 73 A HN 1.332 nan 8.150 nan 0.000 0.441 74 V N 1.057 120.909 119.914 -0.103 0.000 2.370 74 V HA 0.564 4.218 4.120 -0.778 0.000 0.283 74 V C 1.104 177.104 176.094 -0.157 0.000 1.023 74 V CA 0.406 62.559 62.300 -0.246 0.000 0.857 74 V CB 0.957 32.557 31.823 -0.370 0.000 0.985 74 V HN 1.513 nan 8.190 nan 0.000 0.443 75 A N 4.042 126.752 122.820 -0.183 0.000 2.044 75 A HA 0.764 4.617 4.320 -0.778 0.000 0.213 75 A C 0.956 178.467 177.584 -0.122 0.000 1.169 75 A CA 0.876 52.841 52.037 -0.120 0.000 0.724 75 A CB 0.195 19.129 19.000 -0.110 0.000 0.840 75 A HN 1.313 nan 8.150 nan 0.000 0.463 76 A N -1.283 121.410 122.820 -0.212 0.000 2.582 76 A HA 0.598 4.452 4.320 -0.778 0.000 0.297 76 A C -1.676 175.662 177.584 -0.409 0.000 1.059 76 A CA -0.530 51.396 52.037 -0.185 0.000 0.705 76 A CB 0.353 19.221 19.000 -0.220 0.000 1.279 76 A HN 0.215 nan 8.150 nan 0.000 0.404 77 F N 1.391 121.065 119.950 -0.460 0.000 2.402 77 F HA 0.661 4.721 4.527 -0.778 0.000 0.355 77 F C 0.739 176.066 175.800 -0.788 0.000 1.123 77 F CA -0.215 57.257 58.000 -0.879 0.000 1.021 77 F CB 2.066 40.580 39.000 -0.811 0.000 1.160 77 F HN 0.789 nan 8.300 nan 0.000 0.451 78 A N 4.009 126.430 122.820 -0.664 0.000 2.317 78 A HA 0.777 4.630 4.320 -0.778 0.000 0.327 78 A C -1.715 175.619 177.584 -0.417 0.000 1.178 78 A CA -0.482 51.212 52.037 -0.572 0.000 0.817 78 A CB 0.449 18.811 19.000 -1.063 0.000 1.189 78 A HN 0.660 nan 8.150 nan 0.000 0.489 79 Y N 0.594 120.785 120.300 -0.183 0.000 2.409 79 Y HA 0.559 4.643 4.550 -0.778 0.000 0.343 79 Y C 0.554 176.299 175.900 -0.258 0.000 0.973 79 Y CA -0.466 57.546 58.100 -0.147 0.000 1.064 79 Y CB 1.802 40.164 38.460 -0.164 0.000 1.207 79 Y HN 0.789 nan 8.280 nan 0.000 0.452 80 R N 2.480 122.854 120.500 -0.209 0.000 2.349 80 R HA 0.646 4.520 4.340 -0.778 0.000 0.299 80 R C -0.783 175.404 176.300 -0.188 0.000 1.027 80 R CA -0.595 55.128 56.100 -0.628 0.000 0.958 80 R CB 0.747 30.719 30.300 -0.547 0.000 1.047 80 R HN 0.633 nan 8.270 nan 0.000 0.468 81 V N 1.081 120.922 119.914 -0.121 0.000 3.096 81 V HA 0.352 4.005 4.120 -0.778 0.000 0.319 81 V C 1.043 177.208 176.094 0.118 0.000 1.082 81 V CA -0.719 61.608 62.300 0.045 0.000 1.022 81 V CB 1.776 33.660 31.823 0.103 0.000 1.103 81 V HN 0.867 nan 8.190 nan 0.000 0.455 82 K N 0.317 120.760 120.400 0.072 0.000 2.217 82 K HA 0.070 3.923 4.320 -0.778 0.000 0.202 82 K C 0.674 177.301 176.600 0.044 0.000 1.051 82 K CA 1.278 57.617 56.287 0.087 0.000 0.952 82 K CB 0.063 32.569 32.500 0.011 0.000 0.736 82 K HN 1.084 nan 8.250 nan 0.000 0.453 83 S N -2.583 113.047 115.700 -0.116 0.000 2.636 83 S HA 0.278 4.281 4.470 -0.778 0.000 0.268 83 S C -2.674 171.659 174.600 -0.445 0.000 1.159 83 S CA -1.221 56.638 58.200 -0.569 0.000 0.815 83 S CB 1.667 64.677 63.200 -0.317 0.000 1.130 83 S HN -0.254 nan 8.310 nan 0.000 0.471 84 P HA 0.031 nan 4.420 nan 0.000 0.216 84 P C 1.581 178.851 177.300 -0.051 0.000 1.150 84 P CA 2.168 65.178 63.100 -0.150 0.000 0.837 84 P CB -0.258 31.373 31.700 -0.116 0.000 0.786 85 A N -0.007 122.762 122.820 -0.085 0.000 2.076 85 A HA -0.201 3.653 4.320 -0.778 0.000 0.220 85 A C 1.994 179.568 177.584 -0.018 0.000 1.160 85 A CA 1.442 53.456 52.037 -0.038 0.000 0.653 85 A CB -0.900 18.070 19.000 -0.050 0.000 0.801 85 A HN 0.099 nan 8.150 nan 0.000 0.455 86 E N -0.228 119.957 120.200 -0.025 0.000 2.358 86 E HA -0.036 3.847 4.350 -0.778 0.000 0.195 86 E C 2.029 178.647 176.600 0.030 0.000 1.010 86 E CA 0.816 57.208 56.400 -0.014 0.000 0.856 86 E CB -0.378 29.309 29.700 -0.021 0.000 0.795 86 E HN 0.450 nan 8.360 nan 0.000 0.504 87 V N 1.916 121.883 119.914 0.088 0.000 2.379 87 V HA -0.208 3.445 4.120 -0.778 0.000 0.245 87 V C 1.838 178.002 176.094 0.118 0.000 1.044 87 V CA 1.721 64.115 62.300 0.155 0.000 1.036 87 V CB -0.384 31.562 31.823 0.206 0.000 0.664 87 V HN 0.124 nan 8.190 nan 0.000 0.453 88 D N 0.795 121.245 120.400 0.083 0.000 2.123 88 D HA -0.184 3.989 4.640 -0.778 0.000 0.196 88 D C 2.244 178.580 176.300 0.060 0.000 0.992 88 D CA 1.815 55.859 54.000 0.073 0.000 0.833 88 D CB -0.272 40.556 40.800 0.048 0.000 0.954 88 D HN 0.449 nan 8.370 nan 0.000 0.455 89 A N 1.143 123.979 122.820 0.026 0.000 1.933 89 A HA -0.077 3.776 4.320 -0.778 0.000 0.218 89 A C 2.344 179.929 177.584 0.001 0.000 1.175 89 A CA 2.279 54.319 52.037 0.004 0.000 0.628 89 A CB -0.611 18.363 19.000 -0.043 0.000 0.814 89 A HN 0.257 nan 8.150 nan 0.000 0.444 90 A N -0.408 122.389 122.820 -0.038 0.000 1.898 90 A HA -0.158 3.695 4.320 -0.778 0.000 0.216 90 A C 2.037 179.731 177.584 0.184 0.000 1.181 90 A CA 1.753 53.737 52.037 -0.087 0.000 0.620 90 A CB -0.521 18.312 19.000 -0.278 0.000 0.819 90 A HN 0.681 nan 8.150 nan 0.000 0.442 91 E N -0.050 120.257 120.200 0.179 0.000 2.051 91 E HA -0.134 3.749 4.350 -0.778 0.000 0.192 91 E C 2.119 178.840 176.600 0.201 0.000 0.991 91 E CA 1.119 57.649 56.400 0.216 0.000 0.799 91 E CB -0.270 29.533 29.700 0.171 0.000 0.748 91 E HN 0.517 nan 8.360 nan 0.000 0.449 92 A N 0.180 123.088 122.820 0.146 0.000 1.902 92 A HA -0.196 3.657 4.320 -0.778 0.000 0.217 92 A C 2.050 179.708 177.584 0.124 0.000 1.181 92 A CA 1.447 53.552 52.037 0.113 0.000 0.623 92 A CB -0.959 18.087 19.000 0.078 0.000 0.818 92 A HN 0.576 nan 8.150 nan 0.000 0.443 93 Y N -1.067 119.218 120.300 -0.024 0.000 2.114 93 Y HA -0.280 3.804 4.550 -0.777 0.000 0.284 93 Y C 2.205 178.014 175.900 -0.150 0.000 1.143 93 Y CA 2.262 60.283 58.100 -0.132 0.000 1.135 93 Y CB -0.390 37.919 38.460 -0.253 0.000 0.980 93 Y HN 0.386 nan 8.280 nan 0.000 0.499 94 Y N 0.138 120.579 120.300 0.235 0.000 2.314 94 Y HA -0.136 3.947 4.550 -0.778 0.000 0.293 94 Y C 2.366 178.307 175.900 0.068 0.000 1.129 94 Y CA 1.425 59.623 58.100 0.163 0.000 1.201 94 Y CB -0.272 38.316 38.460 0.214 0.000 0.999 94 Y HN 0.022 nan 8.280 nan 0.000 0.541 95 K N 0.172 120.687 120.400 0.192 0.000 2.097 95 K HA -0.235 3.618 4.320 -0.778 0.000 0.206 95 K C 2.008 178.629 176.600 0.034 0.000 1.049 95 K CA 1.563 57.914 56.287 0.108 0.000 0.933 95 K CB -0.120 32.436 32.500 0.093 0.000 0.717 95 K HN 0.363 nan 8.250 nan 0.000 0.442 96 E N 0.920 121.108 120.200 -0.020 0.000 2.153 96 E HA -0.142 3.741 4.350 -0.778 0.000 0.194 96 E C 1.633 178.174 176.600 -0.098 0.000 0.988 96 E CA 0.616 56.971 56.400 -0.077 0.000 0.811 96 E CB 0.101 29.719 29.700 -0.138 0.000 0.746 96 E HN 0.239 nan 8.360 nan 0.000 0.466 97 L N -0.565 120.589 121.223 -0.114 0.000 2.552 97 L HA 0.086 3.960 4.340 -0.778 0.000 0.227 97 L C 1.440 178.297 176.870 -0.023 0.000 1.146 97 L CA 0.530 55.314 54.840 -0.093 0.000 0.858 97 L CB -0.008 41.991 42.059 -0.100 0.000 0.969 97 L HN 0.422 nan 8.230 nan 0.000 0.451 98 G N -0.789 108.015 108.800 0.007 0.000 2.136 98 G HA2 -0.261 3.233 3.960 -0.778 0.000 0.242 98 G HA3 -0.261 3.233 3.960 -0.778 0.000 0.242 98 G C 0.248 175.172 174.900 0.041 0.000 0.989 98 G CA 0.000 45.111 45.100 0.018 0.000 0.682 98 G HN 0.333 nan 8.290 nan 0.000 0.522 99 C N 0.472 119.826 119.300 0.090 0.000 2.534 99 C HA 0.629 4.622 4.460 -0.778 0.000 0.385 99 C C 1.353 176.398 174.990 0.091 0.000 1.264 99 C CA -0.783 58.296 59.018 0.101 0.000 2.342 99 C CB 0.899 28.762 27.740 0.207 0.000 2.564 99 C HN 0.656 nan 8.230 nan 0.000 0.603 100 R N 1.448 121.981 120.500 0.054 0.000 2.491 100 R HA 0.392 4.265 4.340 -0.778 0.000 0.283 100 R C -0.006 176.335 176.300 0.069 0.000 1.072 100 R CA 0.502 56.634 56.100 0.052 0.000 1.048 100 R CB 0.519 30.835 30.300 0.027 0.000 0.983 100 R HN 0.976 nan 8.270 nan 0.000 0.450 101 T N 0.285 114.894 114.554 0.092 0.000 2.903 101 T HA 0.382 4.265 4.350 -0.778 0.000 0.299 101 T C -0.931 173.852 174.700 0.139 0.000 1.093 101 T CA -0.949 61.223 62.100 0.119 0.000 1.002 101 T CB 1.943 70.907 68.868 0.159 0.000 1.127 101 T HN 0.684 nan 8.240 nan 0.000 0.488 102 E N 1.002 121.315 120.200 0.189 0.000 2.274 102 E HA 0.464 4.347 4.350 -0.778 0.000 0.269 102 E C -1.142 175.684 176.600 0.377 0.000 0.891 102 E CA -0.755 55.801 56.400 0.259 0.000 0.784 102 E CB 1.878 31.759 29.700 0.302 0.000 1.225 102 E HN 0.689 nan 8.360 nan 0.000 0.412 103 R N 3.513 124.168 120.500 0.259 0.000 2.393 103 R HA 0.469 4.342 4.340 -0.778 0.000 0.310 103 R C -0.881 175.457 176.300 0.064 0.000 0.968 103 R CA -0.462 55.771 56.100 0.221 0.000 0.867 103 R CB 0.986 31.384 30.300 0.163 0.000 1.124 103 R HN 0.435 nan 8.270 nan 0.000 0.450 104 R N 3.854 124.317 120.500 -0.062 0.000 2.468 104 R HA 0.185 4.058 4.340 -0.778 0.000 0.302 104 R C 0.233 176.462 176.300 -0.117 0.000 1.041 104 R CA -0.666 55.286 56.100 -0.247 0.000 0.899 104 R CB 1.642 31.501 30.300 -0.735 0.000 1.167 104 R HN 0.622 nan 8.270 nan 0.000 0.483 105 K N 1.147 121.519 120.400 -0.048 0.000 2.281 105 K HA -0.178 3.676 4.320 -0.778 0.000 0.203 105 K C 0.581 177.170 176.600 -0.017 0.000 1.046 105 K CA 1.384 57.671 56.287 -0.000 0.000 0.938 105 K CB 0.273 32.777 32.500 0.008 0.000 0.737 105 K HN 0.515 nan 8.250 nan 0.000 0.458 106 E N -0.136 120.021 120.200 -0.071 0.000 2.474 106 E HA 0.097 3.981 4.350 -0.778 0.000 0.195 106 E C 0.181 176.724 176.600 -0.095 0.000 1.039 106 E CA -0.085 56.272 56.400 -0.072 0.000 0.881 106 E CB 0.717 30.369 29.700 -0.080 0.000 0.970 106 E HN 0.357 nan 8.360 nan 0.000 0.486 107 G N 0.096 108.820 108.800 -0.127 0.000 2.730 107 G HA2 -0.272 3.221 3.960 -0.778 0.000 0.686 107 G HA3 -0.272 3.221 3.960 -0.778 0.000 0.686 107 G C -0.169 174.611 174.900 -0.200 0.000 1.343 107 G CA -0.647 44.401 45.100 -0.086 0.000 0.826 107 G HN 0.180 nan 8.290 nan 0.000 0.582 108 F N 0.737 120.721 119.950 0.056 0.000 2.678 108 F HA 0.333 4.393 4.527 -0.778 0.000 0.291 108 F C 1.920 177.752 175.800 0.054 0.000 1.123 108 F CA 1.114 59.150 58.000 0.060 0.000 1.395 108 F CB 0.755 39.806 39.000 0.084 0.000 1.121 108 F HN 0.831 nan 8.300 nan 0.000 0.592 109 T N -2.259 112.427 114.554 0.221 0.000 2.907 109 T HA 0.394 4.277 4.350 -0.778 0.000 0.292 109 T C -0.502 174.203 174.700 0.009 0.000 1.043 109 T CA -1.104 61.088 62.100 0.154 0.000 1.003 109 T CB 2.133 71.089 68.868 0.148 0.000 1.084 109 T HN -0.166 nan 8.240 nan 0.000 0.483 110 K N 0.376 120.733 120.400 -0.071 0.000 2.485 110 K HA 0.348 4.202 4.320 -0.778 0.000 0.277 110 K C 1.459 177.628 176.600 -0.718 0.000 0.990 110 K CA 1.496 57.541 56.287 -0.404 0.000 0.994 110 K CB -0.106 32.008 32.500 -0.643 0.000 0.906 110 K HN 1.136 nan 8.250 nan 0.000 0.488 111 G N 2.033 110.394 108.800 -0.732 0.000 2.184 111 G HA2 -0.221 3.272 3.960 -0.778 0.000 0.264 111 G HA3 -0.221 3.272 3.960 -0.778 0.000 0.264 111 G C -0.001 174.612 174.900 -0.479 0.000 0.975 111 G CA -0.013 44.560 45.100 -0.879 0.000 0.642 111 G HN 0.412 nan 8.290 nan 0.000 0.536 112 I N 0.977 121.343 120.570 -0.341 0.000 2.493 112 I HA 0.641 4.344 4.170 -0.778 0.000 0.298 112 I C 1.257 177.318 176.117 -0.093 0.000 0.998 112 I CA -0.213 60.928 61.300 -0.265 0.000 1.137 112 I CB 0.990 38.789 38.000 -0.335 0.000 1.310 112 I HN 0.108 nan 8.210 nan 0.000 0.445 113 G N 3.119 111.930 108.800 0.018 0.000 2.829 113 G HA2 0.077 3.570 3.960 -0.778 0.000 0.173 113 G HA3 0.077 3.570 3.960 -0.778 0.000 0.173 113 G C -0.465 174.513 174.900 0.131 0.000 1.476 113 G CA -0.171 44.971 45.100 0.071 0.000 1.072 113 G HN 0.556 nan 8.290 nan 0.000 0.577 114 D N -0.112 120.380 120.400 0.152 0.000 2.581 114 D HA 0.275 4.448 4.640 -0.778 0.000 0.238 114 D C -0.155 176.305 176.300 0.266 0.000 1.145 114 D CA 0.645 54.745 54.000 0.166 0.000 0.866 114 D CB 0.171 41.068 40.800 0.161 0.000 1.151 114 D HN 0.148 nan 8.370 nan 0.000 0.500 115 S N 1.685 117.550 115.700 0.275 0.000 2.564 115 S HA 0.549 4.552 4.470 -0.778 0.000 0.274 115 S C -1.189 173.689 174.600 0.462 0.000 1.124 115 S CA -0.871 57.585 58.200 0.426 0.000 0.869 115 S CB 2.097 65.622 63.200 0.542 0.000 1.105 115 S HN 0.374 nan 8.310 nan 0.000 0.472 116 V N 2.259 122.457 119.914 0.473 0.000 2.540 116 V HA 0.642 4.295 4.120 -0.778 0.000 0.302 116 V C -1.053 175.254 176.094 0.354 0.000 1.035 116 V CA -0.574 61.989 62.300 0.438 0.000 0.873 116 V CB 1.536 33.574 31.823 0.359 0.000 0.992 116 V HN 0.867 nan 8.190 nan 0.000 0.428 117 R N 3.974 124.598 120.500 0.207 0.000 2.604 117 R HA 0.842 4.715 4.340 -0.778 0.000 0.287 117 R C -1.081 175.230 176.300 0.019 0.000 0.970 117 R CA -0.534 55.534 56.100 -0.053 0.000 0.946 117 R CB 2.165 32.166 30.300 -0.497 0.000 1.127 117 R HN 0.761 nan 8.270 nan 0.000 0.473 118 V N -1.523 118.379 119.914 -0.019 0.000 3.049 118 V HA 0.460 4.113 4.120 -0.778 0.000 0.309 118 V C -0.788 175.261 176.094 -0.074 0.000 1.148 118 V CA -1.042 61.223 62.300 -0.059 0.000 0.990 118 V CB 2.284 33.950 31.823 -0.263 0.000 1.039 118 V HN 0.731 nan 8.190 nan 0.000 0.430 119 E N 3.274 123.438 120.200 -0.059 0.000 2.014 119 E HA 0.270 4.153 4.350 -0.778 0.000 0.275 119 E C -0.783 175.769 176.600 -0.080 0.000 0.997 119 E CA -0.460 55.896 56.400 -0.074 0.000 0.804 119 E CB 0.971 30.634 29.700 -0.061 0.000 1.090 119 E HN 0.929 nan 8.360 nan 0.000 0.401 120 D N 3.434 123.757 120.400 -0.128 0.000 2.384 120 D HA 0.030 4.204 4.640 -0.778 0.000 0.244 120 D C -1.726 174.487 176.300 -0.145 0.000 1.251 120 D CA -1.915 52.032 54.000 -0.088 0.000 0.961 120 D CB 0.625 41.337 40.800 -0.147 0.000 1.116 120 D HN 0.034 nan 8.370 nan 0.000 0.484 121 P HA -0.026 nan 4.420 nan 0.000 0.223 121 P C 0.814 177.942 177.300 -0.286 0.000 1.144 121 P CA 1.079 64.005 63.100 -0.290 0.000 0.783 121 P CB 0.065 31.491 31.700 -0.456 0.000 0.771 122 L N -3.132 117.922 121.223 -0.281 0.000 2.667 122 L HA 0.373 4.246 4.340 -0.778 0.000 0.232 122 L C 1.370 178.081 176.870 -0.265 0.000 1.138 122 L CA 0.472 55.217 54.840 -0.159 0.000 0.921 122 L CB -0.614 41.469 42.059 0.041 0.000 1.180 122 L HN 0.095 nan 8.230 nan 0.000 0.487 123 G N 0.096 108.720 108.800 -0.294 0.000 2.157 123 G HA2 -0.283 3.210 3.960 -0.778 0.000 0.248 123 G HA3 -0.283 3.210 3.960 -0.778 0.000 0.248 123 G C -0.001 174.581 174.900 -0.529 0.000 0.979 123 G CA -0.394 44.473 45.100 -0.388 0.000 0.650 123 G HN 0.180 nan 8.290 nan 0.000 0.529 124 F N 1.884 121.665 119.950 -0.281 0.000 2.385 124 F HA 0.518 4.578 4.527 -0.777 0.000 0.336 124 F C -1.554 174.127 175.800 -0.198 0.000 1.100 124 F CA -2.359 55.464 58.000 -0.295 0.000 1.116 124 F CB 1.552 40.189 39.000 -0.605 0.000 1.166 124 F HN -0.142 nan 8.300 nan 0.000 0.511 125 P HA 0.102 nan 4.420 nan 0.000 0.283 125 P C -1.382 176.100 177.300 0.303 0.000 1.412 125 P CA -0.043 63.136 63.100 0.131 0.000 0.912 125 P CB 0.172 31.920 31.700 0.079 0.000 1.132 126 Y N 1.562 121.836 120.300 -0.043 0.000 2.342 126 Y HA 0.409 4.493 4.550 -0.778 0.000 0.334 126 Y C 0.912 176.660 175.900 -0.253 0.000 1.067 126 Y CA -1.454 56.577 58.100 -0.115 0.000 1.128 126 Y CB 1.628 40.047 38.460 -0.068 0.000 1.200 126 Y HN 0.395 nan 8.280 nan 0.000 0.464 127 E N 2.962 122.984 120.200 -0.297 0.000 2.238 127 E HA 0.554 4.438 4.350 -0.778 0.000 0.267 127 E C -1.979 174.349 176.600 -0.454 0.000 0.887 127 E CA -0.551 55.706 56.400 -0.237 0.000 0.769 127 E CB 1.091 30.705 29.700 -0.144 0.000 1.187 127 E HN 0.387 nan 8.360 nan 0.000 0.416 128 F N 4.513 124.626 119.950 0.273 0.000 2.493 128 F HA 0.512 4.572 4.527 -0.778 0.000 0.329 128 F C -0.500 175.504 175.800 0.341 0.000 1.126 128 F CA -0.750 57.405 58.000 0.258 0.000 0.937 128 F CB 1.137 40.254 39.000 0.194 0.000 1.146 128 F HN 0.387 nan 8.300 nan 0.000 0.442 129 F N 1.491 121.627 119.950 0.309 0.000 2.662 129 F HA 0.562 4.622 4.527 -0.779 0.000 0.312 129 F C -1.017 174.949 175.800 0.277 0.000 1.113 129 F CA -1.265 56.901 58.000 0.277 0.000 0.951 129 F CB 1.197 40.335 39.000 0.231 0.000 1.344 129 F HN 0.461 nan 8.300 nan 0.000 0.462 130 Y N 0.447 120.844 120.300 0.161 0.000 2.697 130 Y HA 0.463 4.546 4.550 -0.777 0.000 0.268 130 Y C 0.245 176.308 175.900 0.270 0.000 1.092 130 Y CA 0.425 58.555 58.100 0.050 0.000 1.304 130 Y CB 0.038 38.541 38.460 0.072 0.000 1.446 130 Y HN 0.634 nan 8.280 nan 0.000 0.491 131 E N 1.588 121.937 120.200 0.248 0.000 2.376 131 E HA 0.295 4.178 4.350 -0.778 0.000 0.266 131 E C -0.644 176.050 176.600 0.157 0.000 1.009 131 E CA 0.621 57.096 56.400 0.125 0.000 0.902 131 E CB 0.903 30.730 29.700 0.212 0.000 0.972 131 E HN 0.219 nan 8.360 nan 0.000 0.439 132 T N 2.114 116.710 114.554 0.070 0.000 2.942 132 T HA 0.131 4.014 4.350 -0.778 0.000 0.327 132 T C -1.321 173.427 174.700 0.081 0.000 1.360 132 T CA -0.860 61.261 62.100 0.035 0.000 1.055 132 T CB 0.950 69.851 68.868 0.054 0.000 1.261 132 T HN 0.386 nan 8.240 nan 0.000 0.485 133 E N 2.561 122.777 120.200 0.026 0.000 2.360 133 E HA 0.177 4.061 4.350 -0.778 0.000 0.269 133 E C -0.069 176.688 176.600 0.262 0.000 1.022 133 E CA -0.210 56.248 56.400 0.097 0.000 0.887 133 E CB 0.455 30.195 29.700 0.068 0.000 0.990 133 E HN 0.529 nan 8.360 nan 0.000 0.426 134 H N 0.667 119.794 119.070 0.094 0.000 2.525 134 H HA 0.309 4.399 4.556 -0.777 0.000 0.339 134 H C 0.192 175.584 175.328 0.107 0.000 1.109 134 H CA -0.975 55.167 56.048 0.158 0.000 1.352 134 H CB 1.199 31.086 29.762 0.208 0.000 1.461 134 H HN 0.289 nan 8.280 nan 0.000 0.533 135 V N -0.342 119.690 119.914 0.195 0.000 3.164 135 V HA 0.286 3.940 4.120 -0.778 0.000 0.313 135 V C -0.002 176.145 176.094 0.087 0.000 1.188 135 V CA -1.272 61.088 62.300 0.100 0.000 1.058 135 V CB 1.863 33.694 31.823 0.013 0.000 1.110 135 V HN 0.822 nan 8.190 nan 0.000 0.453 136 E N 1.287 121.511 120.200 0.040 0.000 2.415 136 E HA 0.090 3.974 4.350 -0.778 0.000 0.260 136 E C -0.026 176.581 176.600 0.012 0.000 1.016 136 E CA -0.259 56.155 56.400 0.024 0.000 0.924 136 E CB 0.520 30.218 29.700 -0.002 0.000 0.961 136 E HN 0.622 nan 8.360 nan 0.000 0.459 137 R N 4.970 125.487 120.500 0.029 0.000 2.267 137 R HA 0.110 3.983 4.340 -0.778 0.000 0.319 137 R C 0.508 176.788 176.300 -0.033 0.000 1.067 137 R CA -0.192 55.925 56.100 0.028 0.000 0.936 137 R CB 0.402 30.735 30.300 0.056 0.000 1.006 137 R HN 0.672 nan 8.270 nan 0.000 0.452 138 L N 3.895 125.069 121.223 -0.083 0.000 2.653 138 L HA 0.061 3.934 4.340 -0.778 0.000 0.232 138 L C 1.549 178.332 176.870 -0.145 0.000 1.169 138 L CA -0.056 54.696 54.840 -0.146 0.000 0.951 138 L CB 0.051 41.938 42.059 -0.287 0.000 1.181 138 L HN 0.771 nan 8.230 nan 0.000 0.460 139 T N -0.161 114.341 114.554 -0.087 0.000 2.649 139 T HA -0.293 3.591 4.350 -0.778 0.000 0.268 139 T C 1.515 176.070 174.700 -0.241 0.000 1.036 139 T CA 1.662 63.715 62.100 -0.077 0.000 1.157 139 T CB -0.139 68.724 68.868 -0.009 0.000 0.861 139 T HN 0.477 nan 8.240 nan 0.000 0.445 140 Q N -0.116 119.542 119.800 -0.236 0.000 2.188 140 Q HA 0.186 4.059 4.340 -0.778 0.000 0.212 140 Q C 0.167 175.968 176.000 -0.331 0.000 0.846 140 Q CA -0.254 55.331 55.803 -0.363 0.000 0.989 140 Q CB 0.575 29.299 28.738 -0.024 0.000 1.114 140 Q HN 0.082 nan 8.270 nan 0.000 0.488 141 R N 0.540 120.869 120.500 -0.286 0.000 4.138 141 R HA 0.066 3.940 4.340 -0.778 0.000 0.206 141 R C -0.035 176.212 176.300 -0.089 0.000 1.667 141 R CA -0.012 56.011 56.100 -0.128 0.000 1.481 141 R CB -0.480 29.755 30.300 -0.107 0.000 1.388 141 R HN 0.376 nan 8.270 nan 0.000 0.776 142 Y N 0.442 120.787 120.300 0.075 0.000 2.574 142 Y HA -0.172 3.909 4.550 -0.783 0.000 0.294 142 Y C 1.899 177.859 175.900 0.100 0.000 1.142 142 Y CA 1.056 59.207 58.100 0.084 0.000 1.314 142 Y CB 0.030 38.472 38.460 -0.029 0.000 0.991 142 Y HN 0.393 nan 8.280 nan 0.000 0.555 143 D N -0.209 120.301 120.400 0.184 0.000 2.312 143 D HA -0.126 4.047 4.640 -0.778 0.000 0.211 143 D C 1.329 177.707 176.300 0.130 0.000 0.964 143 D CA 0.972 55.052 54.000 0.134 0.000 0.877 143 D CB -0.360 40.493 40.800 0.089 0.000 0.924 143 D HN 0.391 nan 8.370 nan 0.000 0.515 144 L N -1.091 120.214 121.223 0.136 0.000 2.693 144 L HA 0.171 4.045 4.340 -0.778 0.000 0.235 144 L C 0.217 177.208 176.870 0.202 0.000 1.127 144 L CA -0.586 54.340 54.840 0.142 0.000 0.914 144 L CB -0.113 42.005 42.059 0.099 0.000 1.193 144 L HN -0.111 nan 8.230 nan 0.000 0.502 145 Y N 2.620 122.978 120.300 0.096 0.000 2.605 145 Y HA 0.055 4.127 4.550 -0.796 0.000 0.336 145 Y C 1.102 177.066 175.900 0.108 0.000 1.111 145 Y CA -0.727 57.444 58.100 0.119 0.000 1.422 145 Y CB 0.518 39.089 38.460 0.185 0.000 1.193 145 Y HN 0.102 nan 8.280 nan 0.000 0.526 146 S N 3.551 119.244 115.700 -0.011 0.000 2.672 146 S HA 0.578 4.581 4.470 -0.778 0.000 0.276 146 S C 1.124 175.766 174.600 0.069 0.000 1.207 146 S CA -0.480 57.735 58.200 0.026 0.000 1.002 146 S CB 1.558 64.715 63.200 -0.071 0.000 0.998 146 S HN 0.877 nan 8.310 nan 0.000 0.542 147 A N 0.834 123.715 122.820 0.101 0.000 2.070 147 A HA 0.227 4.081 4.320 -0.778 0.000 0.220 147 A C 1.625 179.269 177.584 0.100 0.000 1.159 147 A CA 1.159 53.288 52.037 0.154 0.000 0.656 147 A CB -1.180 17.892 19.000 0.119 0.000 0.800 147 A HN 1.245 nan 8.150 nan 0.000 0.453 148 G N -0.541 108.249 108.800 -0.016 0.000 4.044 148 G HA2 0.387 3.880 3.960 -0.778 0.000 0.297 148 G HA3 0.387 3.880 3.960 -0.778 0.000 0.297 148 G C -0.125 174.672 174.900 -0.172 0.000 1.101 148 G CA -0.128 44.931 45.100 -0.067 0.000 0.884 148 G HN 0.345 nan 8.290 nan 0.000 0.538 149 E N 1.122 121.152 120.200 -0.283 0.000 2.480 149 E HA 0.105 3.988 4.350 -0.778 0.000 0.258 149 E C 0.286 176.685 176.600 -0.335 0.000 0.984 149 E CA 0.073 56.212 56.400 -0.434 0.000 0.930 149 E CB 0.230 29.339 29.700 -0.985 0.000 0.936 149 E HN 0.188 nan 8.360 nan 0.000 0.466 150 L N 5.820 126.877 121.223 -0.277 0.000 2.281 150 L HA 0.140 4.013 4.340 -0.778 0.000 0.285 150 L C 1.219 177.994 176.870 -0.157 0.000 1.074 150 L CA -0.538 54.178 54.840 -0.207 0.000 0.817 150 L CB 0.881 42.761 42.059 -0.298 0.000 1.168 150 L HN 0.619 nan 8.230 nan 0.000 0.434 151 V N 1.367 121.186 119.914 -0.159 0.000 3.431 151 V HA 0.234 3.887 4.120 -0.778 0.000 0.253 151 V C 0.585 176.674 176.094 -0.008 0.000 1.184 151 V CA 0.182 62.389 62.300 -0.155 0.000 1.104 151 V CB -0.177 31.399 31.823 -0.411 0.000 0.799 151 V HN 0.977 nan 8.190 nan 0.000 0.462 152 R N -0.278 120.268 120.500 0.075 0.000 2.692 152 R HA 0.502 4.375 4.340 -0.778 0.000 0.269 152 R C -1.616 174.771 176.300 0.144 0.000 1.030 152 R CA -0.955 55.216 56.100 0.119 0.000 0.882 152 R CB 1.437 31.770 30.300 0.055 0.000 1.250 152 R HN 0.122 nan 8.270 nan 0.000 0.465 153 L N 2.227 123.456 121.223 0.009 0.000 2.331 153 L HA 0.206 4.079 4.340 -0.778 0.000 0.278 153 L C -0.492 176.230 176.870 -0.246 0.000 1.106 153 L CA 0.885 55.505 54.840 -0.366 0.000 0.824 153 L CB 1.323 43.181 42.059 -0.335 0.000 1.142 153 L HN 1.056 nan 8.230 nan 0.000 0.443 154 D N 2.511 122.739 120.400 -0.288 0.000 2.766 154 D HA 0.112 4.285 4.640 -0.778 0.000 0.284 154 D C -0.011 176.143 176.300 -0.243 0.000 1.050 154 D CA 0.532 54.460 54.000 -0.120 0.000 0.945 154 D CB 0.527 41.460 40.800 0.220 0.000 1.272 154 D HN 0.767 nan 8.370 nan 0.000 0.482 155 H N -2.831 115.992 119.070 -0.411 0.000 2.948 155 H HA 0.337 4.425 4.556 -0.780 0.000 0.315 155 H C -1.461 173.650 175.328 -0.361 0.000 1.360 155 H CA -0.850 54.867 56.048 -0.552 0.000 1.125 155 H CB 0.064 29.372 29.762 -0.757 0.000 1.844 155 H HN -0.105 nan 8.280 nan 0.000 0.529 156 F N 0.242 120.194 119.950 0.004 0.000 2.556 156 F HA 0.458 4.519 4.527 -0.778 0.000 0.327 156 F C 0.407 176.198 175.800 -0.014 0.000 1.059 156 F CA -1.019 56.970 58.000 -0.018 0.000 0.953 156 F CB 1.511 40.573 39.000 0.103 0.000 1.227 156 F HN 0.517 nan 8.300 nan 0.000 0.478 157 N N 1.180 119.893 118.700 0.022 0.000 2.371 157 N HA 0.272 4.545 4.740 -0.778 0.000 0.291 157 N C -1.746 173.712 175.510 -0.087 0.000 1.053 157 N CA -0.395 52.543 53.050 -0.187 0.000 0.870 157 N CB 1.938 40.047 38.487 -0.630 0.000 1.503 157 N HN 0.705 nan 8.380 nan 0.000 0.485 158 Q N 1.091 120.788 119.800 -0.172 0.000 2.342 158 Q HA 0.559 4.433 4.340 -0.778 0.000 0.267 158 Q C -0.732 175.208 176.000 -0.101 0.000 1.038 158 Q CA -1.011 54.672 55.803 -0.199 0.000 0.832 158 Q CB 2.820 31.126 28.738 -0.721 0.000 1.323 158 Q HN 0.265 nan 8.270 nan 0.000 0.448 159 V N 1.451 121.417 119.914 0.086 0.000 2.398 159 V HA 0.580 4.233 4.120 -0.778 0.000 0.286 159 V C -0.190 176.001 176.094 0.160 0.000 1.026 159 V CA -0.333 62.015 62.300 0.080 0.000 0.868 159 V CB 1.562 33.441 31.823 0.093 0.000 0.982 159 V HN 0.807 nan 8.190 nan 0.000 0.443 160 T N 5.575 120.173 114.554 0.073 0.000 2.916 160 T HA 0.489 4.372 4.350 -0.778 0.000 0.305 160 T C -2.346 172.357 174.700 0.006 0.000 1.119 160 T CA -1.469 60.677 62.100 0.077 0.000 1.008 160 T CB 2.423 71.359 68.868 0.113 0.000 1.129 160 T HN 0.388 nan 8.240 nan 0.000 0.480 161 P HA 0.108 nan 4.420 nan 0.000 0.221 161 P C -0.139 177.125 177.300 -0.060 0.000 1.150 161 P CA 0.754 63.831 63.100 -0.038 0.000 0.800 161 P CB 0.234 31.905 31.700 -0.049 0.000 0.787 162 D N -0.812 119.548 120.400 -0.066 0.000 2.446 162 D HA 0.099 4.272 4.640 -0.778 0.000 0.251 162 D C 1.019 177.275 176.300 -0.074 0.000 1.137 162 D CA -0.456 53.489 54.000 -0.091 0.000 0.890 162 D CB 1.065 41.795 40.800 -0.118 0.000 1.071 162 D HN -0.282 nan 8.370 nan 0.000 0.528 163 V N 4.915 124.783 119.914 -0.077 0.000 2.427 163 V HA -0.072 3.581 4.120 -0.778 0.000 0.248 163 V C -0.898 175.187 176.094 -0.016 0.000 1.051 163 V CA 1.252 63.519 62.300 -0.055 0.000 1.048 163 V CB -0.913 30.870 31.823 -0.067 0.000 0.666 163 V HN 0.464 nan 8.190 nan 0.000 0.456 164 P HA -0.152 nan 4.420 nan 0.000 0.217 164 P C 1.738 179.133 177.300 0.159 0.000 1.150 164 P CA 1.309 64.459 63.100 0.084 0.000 0.832 164 P CB -0.054 31.688 31.700 0.070 0.000 0.787 165 R N -0.180 120.316 120.500 -0.006 0.000 2.075 165 R HA -0.065 3.808 4.340 -0.778 0.000 0.232 165 R C 2.334 178.709 176.300 0.125 0.000 1.126 165 R CA 1.924 58.016 56.100 -0.013 0.000 0.963 165 R CB -1.239 28.960 30.300 -0.169 0.000 0.858 165 R HN 0.129 nan 8.270 nan 0.000 0.435 166 G N 0.769 109.612 108.800 0.073 0.000 2.418 166 G HA2 -0.302 3.191 3.960 -0.778 0.000 0.217 166 G HA3 -0.302 3.191 3.960 -0.778 0.000 0.217 166 G C 1.510 176.495 174.900 0.141 0.000 1.158 166 G CA 0.695 45.870 45.100 0.124 0.000 0.771 166 G HN 0.337 nan 8.290 nan 0.000 0.545 167 R N 0.596 121.150 120.500 0.089 0.000 2.073 167 R HA 0.019 3.892 4.340 -0.778 0.000 0.234 167 R C 2.826 179.178 176.300 0.086 0.000 1.134 167 R CA 1.568 57.702 56.100 0.058 0.000 0.952 167 R CB -0.458 29.881 30.300 0.065 0.000 0.850 167 R HN 0.263 nan 8.270 nan 0.000 0.433 168 A N 0.259 123.179 122.820 0.167 0.000 1.933 168 A HA -0.217 3.636 4.320 -0.778 0.000 0.218 168 A C 2.021 179.702 177.584 0.161 0.000 1.175 168 A CA 1.377 53.497 52.037 0.139 0.000 0.628 168 A CB -0.855 18.267 19.000 0.204 0.000 0.814 168 A HN 0.683 nan 8.150 nan 0.000 0.444 169 Y N 0.428 120.782 120.300 0.089 0.000 2.163 169 Y HA -0.107 3.976 4.550 -0.778 0.000 0.288 169 Y C 1.801 177.733 175.900 0.053 0.000 1.136 169 Y CA 1.750 59.893 58.100 0.071 0.000 1.147 169 Y CB -0.421 38.072 38.460 0.055 0.000 0.987 169 Y HN 0.177 nan 8.280 nan 0.000 0.509 170 L N 0.183 121.203 121.223 -0.338 0.000 2.141 170 L HA -0.147 3.727 4.340 -0.778 0.000 0.209 170 L C 2.334 179.127 176.870 -0.129 0.000 1.094 170 L CA 1.480 56.034 54.840 -0.478 0.000 0.763 170 L CB -0.477 41.274 42.059 -0.513 0.000 0.908 170 L HN 0.305 nan 8.230 nan 0.000 0.437 171 E N -0.030 120.142 120.200 -0.046 0.000 2.106 171 E HA -0.210 3.673 4.350 -0.778 0.000 0.192 171 E C 1.584 178.183 176.600 -0.002 0.000 0.984 171 E CA 1.075 57.480 56.400 0.009 0.000 0.806 171 E CB 0.002 29.706 29.700 0.008 0.000 0.750 171 E HN 0.431 nan 8.360 nan 0.000 0.458 172 D N 0.676 121.074 120.400 -0.003 0.000 2.178 172 D HA -0.114 4.059 4.640 -0.778 0.000 0.201 172 D C 1.698 177.998 176.300 -0.001 0.000 0.980 172 D CA 0.694 54.713 54.000 0.032 0.000 0.842 172 D CB -0.008 40.856 40.800 0.107 0.000 0.948 172 D HN 0.161 nan 8.370 nan 0.000 0.472 173 L N -0.665 120.515 121.223 -0.073 0.000 2.610 173 L HA 0.073 3.946 4.340 -0.778 0.000 0.232 173 L C 1.461 178.273 176.870 -0.097 0.000 1.149 173 L CA 0.638 55.383 54.840 -0.157 0.000 0.872 173 L CB -0.009 41.990 42.059 -0.100 0.000 0.992 173 L HN 0.201 nan 8.230 nan 0.000 0.447 174 G N -1.002 107.769 108.800 -0.048 0.000 2.195 174 G HA2 -0.267 3.226 3.960 -0.778 0.000 0.224 174 G HA3 -0.267 3.226 3.960 -0.778 0.000 0.224 174 G C 0.138 174.933 174.900 -0.175 0.000 0.990 174 G CA -0.549 44.471 45.100 -0.133 0.000 0.639 174 G HN 0.122 nan 8.290 nan 0.000 0.514 175 F N 1.500 121.332 119.950 -0.197 0.000 2.459 175 F HA 0.675 4.735 4.527 -0.779 0.000 0.346 175 F C 1.341 177.020 175.800 -0.201 0.000 1.128 175 F CA 0.005 57.882 58.000 -0.205 0.000 1.268 175 F CB 0.646 39.552 39.000 -0.157 0.000 1.161 175 F HN 0.013 nan 8.300 nan 0.000 0.583 176 R N 0.592 120.998 120.500 -0.158 0.000 2.732 176 R HA 0.668 4.541 4.340 -0.778 0.000 0.278 176 R C -1.408 174.927 176.300 0.060 0.000 0.976 176 R CA -1.071 54.957 56.100 -0.121 0.000 0.963 176 R CB 1.819 31.959 30.300 -0.266 0.000 1.150 176 R HN 0.346 nan 8.270 nan 0.000 0.478 177 V N 2.345 122.340 119.914 0.136 0.000 2.406 177 V HA 0.046 3.699 4.120 -0.778 0.000 0.272 177 V C 0.995 177.251 176.094 0.270 0.000 1.043 177 V CA 0.208 62.637 62.300 0.214 0.000 0.915 177 V CB 1.288 33.207 31.823 0.160 0.000 0.988 177 V HN 1.054 nan 8.190 nan 0.000 0.466 178 S N 3.466 119.357 115.700 0.318 0.000 2.427 178 S HA 0.234 4.237 4.470 -0.778 0.000 0.224 178 S C 0.412 175.135 174.600 0.206 0.000 1.047 178 S CA -0.125 58.204 58.200 0.216 0.000 0.953 178 S CB 0.243 63.470 63.200 0.046 0.000 0.824 178 S HN 0.752 nan 8.310 nan 0.000 0.502 179 E N 1.179 121.527 120.200 0.247 0.000 2.356 179 E HA 0.526 4.409 4.350 -0.778 0.000 0.275 179 E C -1.952 174.888 176.600 0.399 0.000 0.904 179 E CA -0.780 55.770 56.400 0.251 0.000 0.757 179 E CB 1.995 31.750 29.700 0.092 0.000 1.232 179 E HN 0.463 nan 8.360 nan 0.000 0.442 180 D N 0.644 121.277 120.400 0.388 0.000 2.579 180 D HA 0.494 4.667 4.640 -0.778 0.000 0.257 180 D C -0.807 175.751 176.300 0.430 0.000 1.176 180 D CA -0.646 53.619 54.000 0.441 0.000 0.914 180 D CB 0.946 41.924 40.800 0.297 0.000 1.431 180 D HN 0.308 nan 8.370 nan 0.000 0.454 181 I N -0.044 120.770 120.570 0.406 0.000 2.436 181 I HA 0.400 4.103 4.170 -0.778 0.000 0.289 181 I C -0.116 176.176 176.117 0.291 0.000 1.010 181 I CA -0.656 60.840 61.300 0.327 0.000 1.098 181 I CB 1.473 39.652 38.000 0.298 0.000 1.266 181 I HN 0.136 nan 8.210 nan 0.000 0.434 182 K N 3.688 124.213 120.400 0.208 0.000 2.466 182 K HA 0.465 4.318 4.320 -0.778 0.000 0.260 182 K C -1.448 175.199 176.600 0.078 0.000 1.011 182 K CA -0.937 55.492 56.287 0.237 0.000 0.871 182 K CB 2.223 34.839 32.500 0.192 0.000 1.404 182 K HN 0.586 nan 8.250 nan 0.000 0.450 183 D N -1.185 119.310 120.400 0.158 0.000 2.487 183 D HA 0.111 4.284 4.640 -0.778 0.000 0.262 183 D C 0.737 177.097 176.300 0.101 0.000 1.130 183 D CA -0.625 53.400 54.000 0.041 0.000 1.038 183 D CB 0.583 41.450 40.800 0.111 0.000 1.142 183 D HN 0.372 nan 8.370 nan 0.000 0.575 184 S N -0.795 114.962 115.700 0.094 0.000 2.419 184 S HA -0.211 3.792 4.470 -0.778 0.000 0.235 184 S C 1.017 175.671 174.600 0.091 0.000 1.019 184 S CA 1.114 59.367 58.200 0.089 0.000 0.982 184 S CB -0.501 62.752 63.200 0.089 0.000 0.789 184 S HN 0.490 nan 8.310 nan 0.000 0.490 185 D N 1.487 121.955 120.400 0.113 0.000 2.269 185 D HA 0.159 4.332 4.640 -0.778 0.000 0.208 185 D C 1.624 177.985 176.300 0.102 0.000 0.963 185 D CA 1.105 55.167 54.000 0.103 0.000 0.864 185 D CB -0.510 40.359 40.800 0.114 0.000 0.936 185 D HN 0.643 nan 8.370 nan 0.000 0.505 186 G N -0.034 108.840 108.800 0.123 0.000 2.159 186 G HA2 -0.256 3.237 3.960 -0.778 0.000 0.227 186 G HA3 -0.256 3.237 3.960 -0.778 0.000 0.227 186 G C 0.282 175.264 174.900 0.136 0.000 0.986 186 G CA 0.135 45.304 45.100 0.116 0.000 0.651 186 G HN 0.274 nan 8.290 nan 0.000 0.523 187 V N 1.813 121.830 119.914 0.171 0.000 2.530 187 V HA 0.446 4.100 4.120 -0.778 0.000 0.282 187 V C 1.079 177.286 176.094 0.187 0.000 1.048 187 V CA 0.408 62.785 62.300 0.129 0.000 0.997 187 V CB 1.396 33.253 31.823 0.057 0.000 0.987 187 V HN 0.312 nan 8.190 nan 0.000 0.477 188 T N 5.779 120.394 114.554 0.102 0.000 2.779 188 T HA 0.216 4.099 4.350 -0.778 0.000 0.296 188 T C 0.396 175.132 174.700 0.059 0.000 0.938 188 T CA 0.223 62.414 62.100 0.151 0.000 1.119 188 T CB 0.297 69.230 68.868 0.109 0.000 0.891 188 T HN 0.563 nan 8.240 nan 0.000 0.526 189 Y N 1.689 122.030 120.300 0.069 0.000 2.503 189 Y HA 0.523 4.606 4.550 -0.778 0.000 0.277 189 Y C 1.281 177.203 175.900 0.036 0.000 1.102 189 Y CA -0.137 57.994 58.100 0.052 0.000 1.261 189 Y CB 0.415 38.910 38.460 0.057 0.000 1.096 189 Y HN 0.769 nan 8.280 nan 0.000 0.546 190 A N -0.668 122.271 122.820 0.199 0.000 2.597 190 A HA 0.850 4.703 4.320 -0.778 0.000 0.292 190 A C -1.625 175.982 177.584 0.037 0.000 1.057 190 A CA -0.182 51.864 52.037 0.015 0.000 0.674 190 A CB 0.524 19.530 19.000 0.009 0.000 1.278 190 A HN 0.181 nan 8.150 nan 0.000 0.416 191 A N 0.569 123.240 122.820 -0.248 0.000 2.547 191 A HA 0.691 4.545 4.320 -0.778 0.000 0.297 191 A C -1.638 175.744 177.584 -0.336 0.000 1.056 191 A CA -0.291 51.722 52.037 -0.040 0.000 0.688 191 A CB 0.986 20.001 19.000 0.025 0.000 1.282 191 A HN 0.955 nan 8.150 nan 0.000 0.400 192 W N 2.552 123.815 121.300 -0.062 0.000 2.349 192 W HA 0.570 4.763 4.660 -0.778 0.000 0.309 192 W C -0.639 175.901 176.519 0.034 0.000 1.083 192 W CA -0.271 56.991 57.345 -0.139 0.000 1.224 192 W CB 1.704 30.972 29.460 -0.321 0.000 1.256 192 W HN 0.552 nan 8.180 nan 0.000 0.461 193 M N 3.671 123.391 119.600 0.200 0.000 2.393 193 M HA 0.312 4.325 4.480 -0.778 0.000 0.316 193 M C -0.685 175.905 176.300 0.482 0.000 1.087 193 M CA -0.708 54.771 55.300 0.298 0.000 0.937 193 M CB 2.661 35.336 32.600 0.124 0.000 1.668 193 M HN 0.465 nan 8.290 nan 0.000 0.438 194 H N -0.389 118.856 119.070 0.291 0.000 2.895 194 H HA 0.648 4.738 4.556 -0.777 0.000 0.373 194 H C -0.442 174.855 175.328 -0.052 0.000 1.174 194 H CA -1.088 55.065 56.048 0.174 0.000 1.144 194 H CB 1.849 31.659 29.762 0.079 0.000 1.793 194 H HN 0.488 nan 8.280 nan 0.000 0.551 195 R N 0.929 121.311 120.500 -0.196 0.000 2.167 195 R HA 0.095 3.968 4.340 -0.778 0.000 0.195 195 R C 0.395 176.636 176.300 -0.098 0.000 1.027 195 R CA 0.414 56.289 56.100 -0.375 0.000 1.114 195 R CB 0.011 29.981 30.300 -0.549 0.000 1.075 195 R HN 0.800 nan 8.270 nan 0.000 0.538 196 K N 1.094 121.499 120.400 0.010 0.000 2.140 196 K HA 0.112 3.965 4.320 -0.778 0.000 0.237 196 K C 0.146 176.827 176.600 0.135 0.000 1.045 196 K CA -0.182 56.140 56.287 0.058 0.000 0.896 196 K CB 0.415 32.940 32.500 0.041 0.000 1.122 196 K HN -0.121 nan 8.250 nan 0.000 0.503 197 Q N 0.784 120.631 119.800 0.078 0.000 2.247 197 Q HA 0.037 3.910 4.340 -0.778 0.000 0.234 197 Q C -0.212 175.750 176.000 -0.064 0.000 0.899 197 Q CA -0.098 55.709 55.803 0.008 0.000 0.951 197 Q CB 0.183 28.974 28.738 0.089 0.000 1.057 197 Q HN 0.718 nan 8.270 nan 0.000 0.444 198 T N -5.211 109.297 114.554 -0.076 0.000 2.870 198 T HA 0.285 4.169 4.350 -0.778 0.000 0.277 198 T C 1.277 175.808 174.700 -0.281 0.000 1.000 198 T CA -0.739 61.287 62.100 -0.123 0.000 0.982 198 T CB 0.857 69.733 68.868 0.013 0.000 1.249 198 T HN -0.131 nan 8.240 nan 0.000 0.589 199 V N 1.436 121.178 119.914 -0.287 0.000 2.407 199 V HA 0.055 3.708 4.120 -0.778 0.000 0.248 199 V C 1.078 177.191 176.094 0.032 0.000 1.055 199 V CA 2.029 64.145 62.300 -0.306 0.000 1.049 199 V CB -1.432 30.200 31.823 -0.318 0.000 0.662 199 V HN 1.102 nan 8.190 nan 0.000 0.455 200 H N -3.222 115.810 119.070 -0.064 0.000 3.037 200 H HA 0.356 4.445 4.556 -0.779 0.000 0.336 200 H C -0.566 174.819 175.328 0.095 0.000 1.323 200 H CA -0.850 55.247 56.048 0.081 0.000 1.159 200 H CB 1.011 30.818 29.762 0.075 0.000 1.882 200 H HN -0.059 nan 8.280 nan 0.000 0.535 201 D N 0.002 120.552 120.400 0.250 0.000 2.431 201 D HA 0.062 4.235 4.640 -0.778 0.000 0.227 201 D C 0.087 176.436 176.300 0.083 0.000 1.030 201 D CA 0.864 54.930 54.000 0.109 0.000 0.897 201 D CB 1.431 42.397 40.800 0.276 0.000 1.058 201 D HN 0.479 nan 8.370 nan 0.000 0.500 202 T N -0.495 114.190 114.554 0.218 0.000 2.843 202 T HA 0.643 4.526 4.350 -0.778 0.000 0.302 202 T C -1.902 172.829 174.700 0.051 0.000 1.232 202 T CA -0.539 61.643 62.100 0.136 0.000 1.009 202 T CB 2.038 70.984 68.868 0.129 0.000 1.254 202 T HN -0.013 nan 8.240 nan 0.000 0.504 203 A N 2.378 125.132 122.820 -0.111 0.000 2.539 203 A HA 0.857 4.710 4.320 -0.778 0.000 0.296 203 A C -1.739 175.586 177.584 -0.432 0.000 1.073 203 A CA -0.662 51.102 52.037 -0.455 0.000 0.700 203 A CB 1.328 19.802 19.000 -0.878 0.000 1.296 203 A HN 0.769 nan 8.150 nan 0.000 0.405 204 L N 1.403 122.335 121.223 -0.486 0.000 2.333 204 L HA 0.584 4.457 4.340 -0.778 0.000 0.280 204 L C -0.371 176.282 176.870 -0.361 0.000 1.004 204 L CA -0.360 54.275 54.840 -0.342 0.000 0.820 204 L CB 2.185 44.105 42.059 -0.232 0.000 1.247 204 L HN 0.739 nan 8.230 nan 0.000 0.416 205 T N 1.419 115.815 114.554 -0.265 0.000 2.829 205 T HA 0.473 4.356 4.350 -0.778 0.000 0.280 205 T C 0.275 174.925 174.700 -0.082 0.000 0.999 205 T CA -0.535 61.448 62.100 -0.196 0.000 0.983 205 T CB 1.846 70.553 68.868 -0.269 0.000 0.968 205 T HN 0.700 nan 8.240 nan 0.000 0.446 206 G N 0.729 109.518 108.800 -0.018 0.000 2.432 206 G HA2 0.606 4.099 3.960 -0.778 0.000 0.257 206 G HA3 0.606 4.099 3.960 -0.778 0.000 0.257 206 G C 0.111 175.031 174.900 0.032 0.000 1.238 206 G CA 0.020 45.120 45.100 0.001 0.000 0.838 206 G HN 1.030 nan 8.290 nan 0.000 0.547 207 G N 1.030 109.844 108.800 0.023 0.000 2.315 207 G HA2 0.265 3.758 3.960 -0.778 0.000 0.294 207 G HA3 0.265 3.758 3.960 -0.778 0.000 0.294 207 G C -1.158 173.755 174.900 0.022 0.000 1.300 207 G CA -1.099 44.026 45.100 0.040 0.000 0.843 207 G HN 0.649 nan 8.290 nan 0.000 0.527 208 N N 0.443 119.156 118.700 0.021 0.000 2.497 208 N HA 0.558 4.831 4.740 -0.778 0.000 0.268 208 N C 0.482 175.990 175.510 -0.002 0.000 1.171 208 N CA 0.957 54.007 53.050 0.001 0.000 0.948 208 N CB 1.476 39.962 38.487 -0.001 0.000 1.069 208 N HN 1.127 nan 8.380 nan 0.000 0.460 209 G N 1.123 109.907 108.800 -0.027 0.000 2.682 209 G HA2 0.461 3.954 3.960 -0.778 0.000 0.303 209 G HA3 0.461 3.954 3.960 -0.778 0.000 0.303 209 G C -3.155 171.664 174.900 -0.135 0.000 1.341 209 G CA -0.860 44.212 45.100 -0.047 0.000 0.784 209 G HN 0.297 nan 8.290 nan 0.000 0.497 210 P HA 0.330 nan 4.420 nan 0.000 0.271 210 P C -0.840 176.335 177.300 -0.209 0.000 1.220 210 P CA 0.155 62.979 63.100 -0.460 0.000 0.768 210 P CB 1.218 32.159 31.700 -1.264 0.000 0.848 211 R N 2.233 122.793 120.500 0.100 0.000 2.740 211 R HA 0.517 4.390 4.340 -0.778 0.000 0.273 211 R C -0.327 176.183 176.300 0.350 0.000 0.998 211 R CA -1.129 55.066 56.100 0.159 0.000 0.900 211 R CB 2.031 32.373 30.300 0.071 0.000 1.223 211 R HN 0.446 nan 8.270 nan 0.000 0.466 212 M N 3.653 123.433 119.600 0.300 0.000 2.084 212 M HA 0.104 4.118 4.480 -0.778 0.000 0.351 212 M C 0.498 176.867 176.300 0.116 0.000 1.240 212 M CA 0.301 55.780 55.300 0.298 0.000 1.083 212 M CB 0.569 33.275 32.600 0.176 0.000 1.593 212 M HN 0.749 nan 8.290 nan 0.000 0.463 213 H N 5.345 124.419 119.070 0.007 0.000 2.317 213 H HA 0.066 4.154 4.556 -0.779 0.000 0.304 213 H C -0.341 175.012 175.328 0.043 0.000 1.067 213 H CA 1.682 57.680 56.048 -0.083 0.000 1.352 213 H CB 0.519 30.156 29.762 -0.210 0.000 1.398 213 H HN 0.773 nan 8.280 nan 0.000 0.510 214 H N -2.540 116.626 119.070 0.161 0.000 2.987 214 H HA 0.351 4.441 4.556 -0.777 0.000 0.316 214 H C -1.708 173.730 175.328 0.184 0.000 1.380 214 H CA -0.624 55.527 56.048 0.172 0.000 1.160 214 H CB 0.952 30.910 29.762 0.326 0.000 1.865 214 H HN 0.074 nan 8.280 nan 0.000 0.521 215 V N 0.557 120.648 119.914 0.295 0.000 2.769 215 V HA 0.838 4.491 4.120 -0.778 0.000 0.312 215 V C -0.765 175.402 176.094 0.122 0.000 1.061 215 V CA 0.046 62.435 62.300 0.150 0.000 0.931 215 V CB 1.116 32.991 31.823 0.086 0.000 1.010 215 V HN 1.196 nan 8.190 nan 0.000 0.433 216 A N 5.516 128.198 122.820 -0.230 0.000 2.386 216 A HA 0.918 4.771 4.320 -0.778 0.000 0.311 216 A C -1.444 175.927 177.584 -0.355 0.000 1.068 216 A CA -0.470 51.432 52.037 -0.226 0.000 0.743 216 A CB 1.277 19.869 19.000 -0.680 0.000 1.258 216 A HN 0.757 nan 8.150 nan 0.000 0.429 217 F N 0.677 120.668 119.950 0.068 0.000 2.546 217 F HA 0.706 4.764 4.527 -0.781 0.000 0.320 217 F C 0.682 176.477 175.800 -0.009 0.000 1.076 217 F CA -0.243 57.778 58.000 0.035 0.000 0.928 217 F CB 2.390 41.388 39.000 -0.003 0.000 1.189 217 F HN 0.752 nan 8.300 nan 0.000 0.465 218 A N 0.895 123.739 122.820 0.039 0.000 2.306 218 A HA 0.799 4.652 4.320 -0.778 0.000 0.330 218 A C -0.258 177.198 177.584 -0.213 0.000 1.146 218 A CA -0.388 51.441 52.037 -0.347 0.000 0.827 218 A CB 0.786 19.538 19.000 -0.413 0.000 1.178 218 A HN 0.766 nan 8.150 nan 0.000 0.490 219 T N -1.867 112.536 114.554 -0.252 0.000 2.938 219 T HA 0.495 4.378 4.350 -0.778 0.000 0.285 219 T C 0.677 175.286 174.700 -0.151 0.000 1.028 219 T CA -0.209 61.771 62.100 -0.200 0.000 1.005 219 T CB 0.729 69.519 68.868 -0.130 0.000 1.157 219 T HN 0.617 nan 8.240 nan 0.000 0.550 220 H N -0.092 118.967 119.070 -0.018 0.000 2.363 220 H HA 0.209 4.291 4.556 -0.791 0.000 0.301 220 H C 0.725 176.023 175.328 -0.049 0.000 1.074 220 H CA 0.947 57.003 56.048 0.014 0.000 1.354 220 H CB 0.371 30.205 29.762 0.120 0.000 1.397 220 H HN 0.595 nan 8.280 nan 0.000 0.516 221 E N -0.913 119.275 120.200 -0.020 0.000 2.456 221 E HA 0.193 4.077 4.350 -0.778 0.000 0.276 221 E C 0.099 176.543 176.600 -0.260 0.000 0.981 221 E CA -0.696 55.610 56.400 -0.157 0.000 0.814 221 E CB 1.869 31.456 29.700 -0.188 0.000 1.382 221 E HN 0.028 nan 8.360 nan 0.000 0.459 222 K N 0.259 120.511 120.400 -0.245 0.000 2.097 222 K HA -0.166 3.687 4.320 -0.778 0.000 0.205 222 K C 1.934 178.450 176.600 -0.140 0.000 1.050 222 K CA 1.794 57.898 56.287 -0.304 0.000 0.938 222 K CB -0.325 31.783 32.500 -0.653 0.000 0.718 222 K HN 0.510 nan 8.250 nan 0.000 0.442 223 H N 0.443 119.503 119.070 -0.018 0.000 2.457 223 H HA 0.005 4.564 4.556 0.005 0.000 0.297 223 H C 1.453 176.826 175.328 0.076 0.000 1.092 223 H CA 1.302 57.371 56.048 0.035 0.000 1.309 223 H CB -0.352 29.427 29.762 0.029 0.000 1.382 223 H HN 0.169 nan 8.280 nan 0.000 0.535 224 N N 0.766 119.312 118.700 -0.258 0.000 2.188 224 N HA -0.096 4.177 4.740 -0.778 0.000 0.184 224 N C 1.838 177.358 175.510 0.016 0.000 1.018 224 N CA 1.541 54.558 53.050 -0.055 0.000 0.858 224 N CB 0.045 38.465 38.487 -0.111 0.000 0.989 224 N HN 0.450 nan 8.380 nan 0.000 0.426 225 I N 1.140 121.744 120.570 0.057 0.000 2.353 225 I HA -0.153 3.550 4.170 -0.778 0.000 0.248 225 I C 2.086 178.281 176.117 0.130 0.000 1.119 225 I CA 0.692 62.060 61.300 0.113 0.000 1.417 225 I CB -0.101 38.043 38.000 0.241 0.000 1.078 225 I HN 0.002 nan 8.210 nan 0.000 0.421 226 I N 0.505 121.183 120.570 0.179 0.000 2.286 226 I HA -0.310 3.393 4.170 -0.778 0.000 0.248 226 I C 2.640 178.818 176.117 0.103 0.000 1.115 226 I CA 1.216 62.609 61.300 0.156 0.000 1.392 226 I CB -0.293 37.811 38.000 0.172 0.000 1.065 226 I HN 0.282 nan 8.210 nan 0.000 0.418 227 Q N 1.599 121.459 119.800 0.099 0.000 2.170 227 Q HA -0.170 3.704 4.340 -0.778 0.000 0.203 227 Q C 1.963 177.983 176.000 0.034 0.000 0.976 227 Q CA 1.765 57.611 55.803 0.072 0.000 0.858 227 Q CB -0.362 28.429 28.738 0.089 0.000 0.907 227 Q HN 0.532 nan 8.270 nan 0.000 0.433 228 I N -0.489 120.092 120.570 0.018 0.000 2.179 228 I HA -0.364 3.339 4.170 -0.778 0.000 0.242 228 I C 2.212 178.330 176.117 0.002 0.000 1.088 228 I CA 0.971 62.261 61.300 -0.018 0.000 1.357 228 I CB -0.449 37.530 38.000 -0.036 0.000 1.051 228 I HN 0.323 nan 8.210 nan 0.000 0.409 229 C N 0.657 119.974 119.300 0.029 0.000 2.413 229 C HA -0.193 3.800 4.460 -0.778 0.000 0.276 229 C C 2.493 177.504 174.990 0.036 0.000 1.236 229 C CA 0.868 59.910 59.018 0.039 0.000 1.735 229 C CB -1.043 26.730 27.740 0.054 0.000 2.031 229 C HN 0.528 nan 8.230 nan 0.000 0.474 230 D N 0.413 120.835 120.400 0.038 0.000 2.117 230 D HA -0.142 4.031 4.640 -0.778 0.000 0.197 230 D C 2.159 178.472 176.300 0.022 0.000 0.987 230 D CA 1.213 55.233 54.000 0.034 0.000 0.829 230 D CB -0.474 40.349 40.800 0.039 0.000 0.961 230 D HN 0.553 nan 8.370 nan 0.000 0.460 231 K N 0.114 120.521 120.400 0.011 0.000 2.057 231 K HA -0.069 3.784 4.320 -0.778 0.000 0.206 231 K C 2.192 178.791 176.600 -0.001 0.000 1.050 231 K CA 0.808 57.093 56.287 -0.002 0.000 0.935 231 K CB -0.020 32.466 32.500 -0.024 0.000 0.715 231 K HN 0.055 nan 8.250 nan 0.000 0.439 232 M N -0.151 119.451 119.600 0.004 0.000 2.159 232 M HA -0.081 3.932 4.480 -0.778 0.000 0.263 232 M C 2.240 178.556 176.300 0.027 0.000 1.063 232 M CA 1.707 57.019 55.300 0.019 0.000 1.110 232 M CB -0.371 32.250 32.600 0.036 0.000 1.374 232 M HN 0.381 nan 8.290 nan 0.000 0.411 233 G N -0.003 108.814 108.800 0.027 0.000 2.402 233 G HA2 -0.113 3.381 3.960 -0.778 0.000 0.216 233 G HA3 -0.113 3.381 3.960 -0.778 0.000 0.216 233 G C 1.622 176.535 174.900 0.022 0.000 1.162 233 G CA 0.893 46.009 45.100 0.027 0.000 0.777 233 G HN 0.535 nan 8.290 nan 0.000 0.539 234 A N 0.349 123.180 122.820 0.017 0.000 1.969 234 A HA 0.189 4.042 4.320 -0.778 0.000 0.218 234 A C 2.189 179.780 177.584 0.012 0.000 1.169 234 A CA 0.854 52.899 52.037 0.014 0.000 0.635 234 A CB -0.252 18.755 19.000 0.011 0.000 0.810 234 A HN 0.357 nan 8.150 nan 0.000 0.445 235 L N -1.340 119.890 121.223 0.013 0.000 2.591 235 L HA 0.091 3.964 4.340 -0.778 0.000 0.228 235 L C 0.375 177.257 176.870 0.019 0.000 1.133 235 L CA -0.318 54.530 54.840 0.014 0.000 0.880 235 L CB 0.004 42.070 42.059 0.012 0.000 1.033 235 L HN 0.261 nan 8.230 nan 0.000 0.450 236 R N 0.509 121.022 120.500 0.020 0.000 3.651 236 R HA -0.179 3.694 4.340 -0.778 0.000 0.292 236 R C 0.348 176.664 176.300 0.026 0.000 1.161 236 R CA 1.077 57.190 56.100 0.022 0.000 0.787 236 R CB -2.798 27.512 30.300 0.017 0.000 1.249 236 R HN 0.631 nan 8.270 nan 0.000 0.476 237 I N -3.009 117.582 120.570 0.035 0.000 3.569 237 I HA 0.212 3.915 4.170 -0.778 0.000 0.334 237 I C 1.431 177.579 176.117 0.052 0.000 1.570 237 I CA 0.094 61.420 61.300 0.044 0.000 1.082 237 I CB 0.866 38.904 38.000 0.064 0.000 1.323 237 I HN 0.029 nan 8.210 nan 0.000 0.489 238 S N 0.484 116.211 115.700 0.045 0.000 2.474 238 S HA -0.202 3.801 4.470 -0.778 0.000 0.235 238 S C 1.513 176.145 174.600 0.052 0.000 0.997 238 S CA 1.128 59.358 58.200 0.051 0.000 0.949 238 S CB -0.556 62.670 63.200 0.044 0.000 0.766 238 S HN 0.740 nan 8.310 nan 0.000 0.517 239 D N 1.021 121.446 120.400 0.042 0.000 2.371 239 D HA -0.100 4.074 4.640 -0.778 0.000 0.221 239 D C 1.328 177.652 176.300 0.040 0.000 0.986 239 D CA 0.253 54.276 54.000 0.038 0.000 0.899 239 D CB -0.246 40.569 40.800 0.025 0.000 0.902 239 D HN 0.284 nan 8.370 nan 0.000 0.530 240 R N 0.364 120.893 120.500 0.048 0.000 2.317 240 R HA 0.301 4.174 4.340 -0.778 0.000 0.208 240 R C 0.550 176.906 176.300 0.093 0.000 0.914 240 R CA -0.295 55.833 56.100 0.047 0.000 1.060 240 R CB 0.017 30.340 30.300 0.037 0.000 1.015 240 R HN 0.316 nan 8.270 nan 0.000 0.498 241 I N 1.474 122.103 120.570 0.099 0.000 2.322 241 I HA 0.027 3.730 4.170 -0.778 0.000 0.292 241 I C 1.650 177.847 176.117 0.133 0.000 1.060 241 I CA 0.063 61.437 61.300 0.122 0.000 1.309 241 I CB 1.146 39.206 38.000 0.101 0.000 1.415 241 I HN 0.106 nan 8.210 nan 0.000 0.492 242 E N 6.713 127.021 120.200 0.180 0.000 2.075 242 E HA 0.060 3.943 4.350 -0.778 0.000 0.190 242 E C 0.742 177.468 176.600 0.210 0.000 0.969 242 E CA 0.382 56.896 56.400 0.190 0.000 0.815 242 E CB 0.635 30.471 29.700 0.226 0.000 0.776 242 E HN 0.565 nan 8.360 nan 0.000 0.457 243 R N -1.066 119.604 120.500 0.282 0.000 2.626 243 R HA 0.455 4.328 4.340 -0.778 0.000 0.274 243 R C -1.014 175.500 176.300 0.356 0.000 1.031 243 R CA 0.293 56.553 56.100 0.266 0.000 0.898 243 R CB 1.815 32.215 30.300 0.166 0.000 1.222 243 R HN 0.280 nan 8.270 nan 0.000 0.455 244 G N 2.880 111.818 108.800 0.229 0.000 2.592 244 G HA2 -0.116 3.377 3.960 -0.778 0.000 0.684 244 G HA3 -0.116 3.377 3.960 -0.778 0.000 0.684 244 G C -2.813 172.054 174.900 -0.055 0.000 1.291 244 G CA -0.744 44.343 45.100 -0.022 0.000 0.891 244 G HN 0.542 nan 8.290 nan 0.000 0.544 245 P HA 0.575 nan 4.420 nan 0.000 0.275 245 P C 0.487 177.390 177.300 -0.662 0.000 1.228 245 P CA 0.815 63.600 63.100 -0.525 0.000 0.786 245 P CB 1.422 32.888 31.700 -0.391 0.000 0.927 246 G N 0.906 108.781 108.800 -1.541 0.000 2.682 246 G HA2 0.589 4.083 3.960 -0.778 0.000 0.303 246 G HA3 0.589 4.083 3.960 -0.778 0.000 0.303 246 G C -1.632 172.150 174.900 -1.864 0.000 1.341 246 G CA -0.860 43.323 45.100 -1.528 0.000 0.784 246 G HN 0.604 nan 8.290 nan 0.000 0.497 247 R N -0.042 119.498 120.500 -1.600 0.000 2.439 247 R HA 0.507 4.380 4.340 -0.778 0.000 0.310 247 R C -0.856 175.252 176.300 -0.319 0.000 0.955 247 R CA -0.611 54.965 56.100 -0.873 0.000 0.853 247 R CB 0.419 30.139 30.300 -0.967 0.000 1.171 247 R HN 0.537 nan 8.270 nan 0.000 0.449 248 H N 2.409 121.489 119.070 0.017 0.000 2.629 248 H HA 0.189 4.280 4.556 -0.776 0.000 0.357 248 H C 0.943 176.150 175.328 -0.202 0.000 1.121 248 H CA 0.768 56.766 56.048 -0.083 0.000 1.406 248 H CB 1.907 31.572 29.762 -0.162 0.000 1.456 248 H HN 0.926 nan 8.280 nan 0.000 0.579 249 G N 2.503 111.227 108.800 -0.127 0.000 2.424 249 G HA2 -0.103 3.390 3.960 -0.778 0.000 0.214 249 G HA3 -0.103 3.390 3.960 -0.778 0.000 0.214 249 G C 0.289 174.823 174.900 -0.611 0.000 1.202 249 G CA 0.043 44.999 45.100 -0.240 0.000 0.793 249 G HN 0.438 nan 8.290 nan 0.000 0.534 250 V N 2.015 121.238 119.914 -1.151 0.000 2.540 250 V HA 0.272 3.926 4.120 -0.778 0.000 0.297 250 V C 1.438 177.117 176.094 -0.692 0.000 1.024 250 V CA 1.375 63.000 62.300 -1.126 0.000 1.105 250 V CB 0.502 31.387 31.823 -1.564 0.000 0.938 250 V HN 1.250 nan 8.190 nan 0.000 0.482 251 S N 2.726 118.170 115.700 -0.427 0.000 2.105 251 S HA -0.360 3.643 4.470 -0.778 0.000 0.242 251 S C 1.055 175.671 174.600 0.028 0.000 1.128 251 S CA 1.110 59.166 58.200 -0.240 0.000 1.482 251 S CB -2.114 60.841 63.200 -0.409 0.000 1.865 251 S HN 1.583 nan 8.310 nan 0.000 0.577 252 N N 0.658 119.353 118.700 -0.009 0.000 2.828 252 N HA -0.241 4.032 4.740 -0.778 0.000 0.248 252 N C 0.082 175.641 175.510 0.082 0.000 1.044 252 N CA 0.734 53.781 53.050 -0.004 0.000 0.851 252 N CB -1.594 36.935 38.487 0.070 0.000 1.136 252 N HN 1.742 nan 8.380 nan 0.000 0.572 253 A N 0.808 123.717 122.820 0.148 0.000 2.388 253 A HA 0.414 4.267 4.320 -0.778 0.000 0.257 253 A C -0.179 177.556 177.584 0.251 0.000 1.095 253 A CA -0.186 52.026 52.037 0.292 0.000 0.791 253 A CB 0.146 19.335 19.000 0.315 0.000 1.029 253 A HN 0.358 nan 8.150 nan 0.000 0.489 254 F N 4.495 124.522 119.950 0.128 0.000 2.421 254 F HA 0.538 4.620 4.527 -0.743 0.000 0.358 254 F C -0.338 175.485 175.800 0.039 0.000 1.115 254 F CA -0.511 57.463 58.000 -0.044 0.000 1.160 254 F CB 0.253 39.256 39.000 0.005 0.000 1.123 254 F HN 0.608 nan 8.300 nan 0.000 0.508 255 Y N 5.138 125.079 120.300 -0.598 0.000 2.633 255 Y HA 0.845 4.932 4.550 -0.772 0.000 0.339 255 Y C -2.200 173.393 175.900 -0.512 0.000 1.045 255 Y CA -2.258 55.581 58.100 -0.435 0.000 1.098 255 Y CB 1.266 39.466 38.460 -0.434 0.000 1.296 255 Y HN 0.632 nan 8.280 nan 0.000 0.494 256 L N 1.973 123.132 121.223 -0.107 0.000 2.526 256 L HA 0.539 4.412 4.340 -0.778 0.000 0.263 256 L C -2.450 174.342 176.870 -0.131 0.000 0.943 256 L CA -0.823 53.988 54.840 -0.048 0.000 0.859 256 L CB 1.724 43.740 42.059 -0.072 0.000 1.313 256 L HN 0.708 nan 8.230 nan 0.000 0.406 257 Y N 5.633 126.076 120.300 0.239 0.000 2.341 257 Y HA 0.755 4.841 4.550 -0.773 0.000 0.338 257 Y C 0.242 176.251 175.900 0.182 0.000 0.965 257 Y CA -0.604 57.629 58.100 0.222 0.000 1.108 257 Y CB 1.662 40.308 38.460 0.310 0.000 1.180 257 Y HN 0.589 nan 8.280 nan 0.000 0.458 258 I N 0.732 121.478 120.570 0.292 0.000 3.002 258 I HA 0.734 4.437 4.170 -0.778 0.000 0.310 258 I C -1.596 174.642 176.117 0.202 0.000 1.087 258 I CA -1.373 60.069 61.300 0.237 0.000 1.017 258 I CB 2.530 40.673 38.000 0.239 0.000 1.226 258 I HN 0.388 nan 8.210 nan 0.000 0.443 259 L N 2.677 123.961 121.223 0.101 0.000 2.346 259 L HA 0.457 4.330 4.340 -0.778 0.000 0.276 259 L C -0.491 176.167 176.870 -0.352 0.000 1.006 259 L CA -0.790 54.025 54.840 -0.042 0.000 0.817 259 L CB 1.640 43.666 42.059 -0.056 0.000 1.272 259 L HN 0.707 nan 8.230 nan 0.000 0.421 260 D N 2.909 123.039 120.400 -0.450 0.000 2.433 260 D HA 0.196 4.370 4.640 -0.778 0.000 0.255 260 D C -2.071 173.848 176.300 -0.635 0.000 1.226 260 D CA -1.926 51.460 54.000 -1.024 0.000 1.015 260 D CB 0.599 41.094 40.800 -0.508 0.000 1.091 260 D HN 0.139 nan 8.370 nan 0.000 0.527 261 P HA -0.085 nan 4.420 nan 0.000 0.218 261 P C 0.375 177.541 177.300 -0.224 0.000 1.146 261 P CA 1.201 64.116 63.100 -0.308 0.000 0.813 261 P CB 0.149 31.730 31.700 -0.199 0.000 0.778 262 D N -2.354 117.904 120.400 -0.237 0.000 2.339 262 D HA 0.127 4.300 4.640 -0.778 0.000 0.217 262 D C 1.458 177.534 176.300 -0.374 0.000 1.050 262 D CA 0.806 54.628 54.000 -0.297 0.000 0.856 262 D CB 0.195 40.772 40.800 -0.373 0.000 0.922 262 D HN 0.153 nan 8.370 nan 0.000 0.518 263 G N 1.129 109.750 108.800 -0.299 0.000 2.176 263 G HA2 -0.210 3.284 3.960 -0.778 0.000 0.232 263 G HA3 -0.210 3.284 3.960 -0.778 0.000 0.232 263 G C 0.273 175.067 174.900 -0.177 0.000 0.986 263 G CA -0.406 44.558 45.100 -0.228 0.000 0.643 263 G HN 0.352 nan 8.290 nan 0.000 0.522 264 H N 0.532 119.562 119.070 -0.066 0.000 2.848 264 H HA 0.350 4.438 4.556 -0.779 0.000 0.341 264 H C 0.918 176.250 175.328 0.006 0.000 1.060 264 H CA 0.269 56.303 56.048 -0.024 0.000 1.444 264 H CB 0.797 30.575 29.762 0.028 0.000 1.446 264 H HN 0.442 nan 8.280 nan 0.000 0.583 265 R N 3.323 123.911 120.500 0.147 0.000 2.297 265 R HA 0.274 4.147 4.340 -0.778 0.000 0.308 265 R C -0.850 175.614 176.300 0.275 0.000 1.029 265 R CA -0.611 55.580 56.100 0.153 0.000 0.929 265 R CB 0.341 30.651 30.300 0.018 0.000 1.046 265 R HN 0.402 nan 8.270 nan 0.000 0.461 266 I N 3.680 124.434 120.570 0.306 0.000 2.406 266 I HA 0.252 3.955 4.170 -0.778 0.000 0.290 266 I C -0.093 176.189 176.117 0.275 0.000 0.999 266 I CA -0.546 60.958 61.300 0.339 0.000 1.124 266 I CB 1.576 39.788 38.000 0.354 0.000 1.289 266 I HN 0.736 nan 8.210 nan 0.000 0.441 267 E N 6.024 126.357 120.200 0.222 0.000 2.191 267 E HA 0.574 4.457 4.350 -0.778 0.000 0.278 267 E C -1.456 175.204 176.600 0.099 0.000 0.972 267 E CA -0.630 55.737 56.400 -0.055 0.000 0.804 267 E CB 1.507 31.092 29.700 -0.191 0.000 1.110 267 E HN 0.389 nan 8.360 nan 0.000 0.394 268 I N 5.383 125.976 120.570 0.039 0.000 2.406 268 I HA 0.304 4.007 4.170 -0.778 0.000 0.290 268 I C -0.812 175.397 176.117 0.153 0.000 0.999 268 I CA -0.539 60.835 61.300 0.123 0.000 1.124 268 I CB 1.032 39.062 38.000 0.049 0.000 1.289 268 I HN 0.445 nan 8.210 nan 0.000 0.441 269 Y N 3.146 123.487 120.300 0.069 0.000 2.715 269 Y HA 0.904 4.993 4.550 -0.768 0.000 0.331 269 Y C -0.752 175.244 175.900 0.159 0.000 1.197 269 Y CA -1.219 56.949 58.100 0.113 0.000 1.079 269 Y CB 1.604 40.163 38.460 0.165 0.000 1.298 269 Y HN 0.464 nan 8.280 nan 0.000 0.477 270 T N 0.912 115.452 114.554 -0.023 0.000 2.843 270 T HA 0.473 4.356 4.350 -0.778 0.000 0.302 270 T C -1.889 172.931 174.700 0.199 0.000 1.232 270 T CA -0.195 61.809 62.100 -0.160 0.000 1.009 270 T CB 1.344 70.187 68.868 -0.041 0.000 1.254 270 T HN 1.046 nan 8.240 nan 0.000 0.504 271 Q N 1.896 121.789 119.800 0.156 0.000 2.134 271 Q HA -0.082 3.791 4.340 -0.778 0.000 0.292 271 Q C -1.582 174.606 176.000 0.312 0.000 0.967 271 Q CA 0.219 56.153 55.803 0.218 0.000 0.605 271 Q CB -0.485 28.376 28.738 0.204 0.000 0.756 271 Q HN 0.762 nan 8.270 nan 0.000 0.322 272 D N 1.390 121.948 120.400 0.262 0.000 2.494 272 D HA 0.658 4.831 4.640 -0.778 0.000 0.259 272 D C -0.506 175.916 176.300 0.202 0.000 1.109 272 D CA -0.055 54.072 54.000 0.212 0.000 1.040 272 D CB 1.020 41.926 40.800 0.177 0.000 1.175 272 D HN 0.381 nan 8.370 nan 0.000 0.584 273 Y N -1.940 118.430 120.300 0.118 0.000 2.609 273 Y HA 0.450 4.531 4.550 -0.781 0.000 0.342 273 Y C -1.070 174.902 175.900 0.120 0.000 1.058 273 Y CA -1.576 56.590 58.100 0.109 0.000 1.055 273 Y CB 0.466 38.968 38.460 0.070 0.000 1.292 273 Y HN 0.278 nan 8.280 nan 0.000 0.476 274 Y N 2.206 122.648 120.300 0.238 0.000 2.465 274 Y HA 0.373 4.456 4.550 -0.780 0.000 0.331 274 Y C 0.844 176.828 175.900 0.140 0.000 1.102 274 Y CA 0.607 58.783 58.100 0.127 0.000 1.358 274 Y CB 1.221 39.751 38.460 0.116 0.000 1.213 274 Y HN 0.856 nan 8.280 nan 0.000 0.525 275 T N 0.520 114.716 114.554 -0.597 0.000 3.145 275 T HA 0.214 4.097 4.350 -0.778 0.000 0.281 275 T C 1.484 175.828 174.700 -0.593 0.000 1.003 275 T CA 0.169 61.950 62.100 -0.531 0.000 0.901 275 T CB 0.026 68.481 68.868 -0.689 0.000 1.112 275 T HN 0.742 nan 8.240 nan 0.000 0.535 276 G N 1.063 109.115 108.800 -1.247 0.000 2.534 276 G HA2 0.030 3.523 3.960 -0.778 0.000 0.217 276 G HA3 0.030 3.523 3.960 -0.778 0.000 0.217 276 G C 0.218 175.015 174.900 -0.172 0.000 1.128 276 G CA -0.076 44.700 45.100 -0.541 0.000 0.784 276 G HN 0.437 nan 8.290 nan 0.000 0.542 277 D N 0.340 120.644 120.400 -0.161 0.000 2.399 277 D HA 0.187 4.360 4.640 -0.778 0.000 0.241 277 D C -0.839 175.483 176.300 0.037 0.000 1.133 277 D CA -1.779 52.263 54.000 0.070 0.000 0.890 277 D CB 1.570 42.462 40.800 0.152 0.000 1.201 277 D HN 0.020 nan 8.370 nan 0.000 0.432 278 P HA -0.103 nan 4.420 nan 0.000 0.222 278 P C 0.011 177.330 177.300 0.031 0.000 1.147 278 P CA 1.012 64.130 63.100 0.030 0.000 0.790 278 P CB 0.267 31.982 31.700 0.025 0.000 0.780 279 D N -1.919 118.505 120.400 0.040 0.000 2.593 279 D HA 0.035 4.208 4.640 -0.778 0.000 0.241 279 D C 0.062 176.389 176.300 0.045 0.000 1.257 279 D CA -1.035 52.988 54.000 0.038 0.000 0.828 279 D CB -1.562 39.258 40.800 0.033 0.000 1.049 279 D HN -0.077 nan 8.370 nan 0.000 0.490 280 N N 2.283 121.013 118.700 0.051 0.000 2.301 280 N HA 0.004 4.277 4.740 -0.778 0.000 0.267 280 N C -2.278 173.269 175.510 0.061 0.000 1.304 280 N CA -0.524 52.558 53.050 0.053 0.000 0.851 280 N CB 0.393 38.906 38.487 0.043 0.000 1.070 280 N HN -0.024 nan 8.380 nan 0.000 0.483 281 P HA 0.049 nan 4.420 nan 0.000 0.267 281 P C -0.715 176.615 177.300 0.049 0.000 1.209 281 P CA 0.029 63.149 63.100 0.033 0.000 0.763 281 P CB 0.526 32.229 31.700 0.004 0.000 0.816 282 T N 4.324 118.912 114.554 0.056 0.000 2.884 282 T HA 0.288 4.171 4.350 -0.778 0.000 0.298 282 T C 0.635 175.357 174.700 0.037 0.000 0.998 282 T CA 0.010 62.157 62.100 0.078 0.000 1.124 282 T CB 0.050 68.972 68.868 0.089 0.000 0.931 282 T HN 0.207 nan 8.240 nan 0.000 0.531 283 I N 3.090 123.689 120.570 0.048 0.000 2.321 283 I HA 0.221 3.924 4.170 -0.778 0.000 0.291 283 I C 0.488 176.590 176.117 -0.026 0.000 0.998 283 I CA -0.437 60.824 61.300 -0.064 0.000 1.227 283 I CB 1.207 39.158 38.000 -0.082 0.000 1.368 283 I HN 0.492 nan 8.210 nan 0.000 0.466 284 T N 5.258 119.751 114.554 -0.102 0.000 2.758 284 T HA 0.339 4.222 4.350 -0.778 0.000 0.285 284 T C -0.821 173.823 174.700 -0.093 0.000 0.981 284 T CA -0.334 61.778 62.100 0.019 0.000 0.965 284 T CB 0.402 69.293 68.868 0.040 0.000 0.927 284 T HN 0.274 nan 8.240 nan 0.000 0.448 285 W N 1.930 123.243 121.300 0.022 0.000 2.438 285 W HA 0.434 4.627 4.660 -0.779 0.000 0.324 285 W C 0.422 176.942 176.519 0.002 0.000 1.119 285 W CA -0.836 56.514 57.345 0.009 0.000 1.221 285 W CB 0.494 29.947 29.460 -0.011 0.000 1.253 285 W HN 0.577 nan 8.180 nan 0.000 0.555 286 D N 0.872 121.404 120.400 0.220 0.000 2.302 286 D HA 0.036 4.210 4.640 -0.778 0.000 0.248 286 D C 0.893 177.206 176.300 0.021 0.000 1.094 286 D CA -0.132 53.925 54.000 0.094 0.000 0.897 286 D CB 1.815 42.669 40.800 0.090 0.000 1.200 286 D HN 0.246 nan 8.370 nan 0.000 0.429 287 V N 3.415 123.212 119.914 -0.195 0.000 2.867 287 V HA -0.197 3.457 4.120 -0.778 0.000 0.260 287 V C 0.844 176.690 176.094 -0.413 0.000 1.099 287 V CA 1.871 63.930 62.300 -0.403 0.000 1.122 287 V CB -0.789 30.529 31.823 -0.842 0.000 0.708 287 V HN 0.644 nan 8.190 nan 0.000 0.490 288 H N -1.435 117.614 119.070 -0.035 0.000 2.551 288 H HA 0.220 4.309 4.556 -0.778 0.000 0.271 288 H C 0.496 175.840 175.328 0.027 0.000 0.984 288 H CA 0.159 56.200 56.048 -0.013 0.000 1.164 288 H CB 0.180 29.934 29.762 -0.013 0.000 1.437 288 H HN 0.339 nan 8.280 nan 0.000 0.550 289 D N 0.837 121.322 120.400 0.141 0.000 2.338 289 D HA -0.038 4.136 4.640 -0.778 0.000 0.255 289 D C 0.651 177.031 176.300 0.134 0.000 1.237 289 D CA -0.010 54.092 54.000 0.170 0.000 0.883 289 D CB 0.410 41.374 40.800 0.274 0.000 1.087 289 D HN 0.229 nan 8.370 nan 0.000 0.485 290 N N 3.271 122.030 118.700 0.098 0.000 2.104 290 N HA -0.191 4.082 4.740 -0.778 0.000 0.190 290 N C 1.196 176.743 175.510 0.063 0.000 1.024 290 N CA 0.892 53.979 53.050 0.062 0.000 0.853 290 N CB -0.020 38.494 38.487 0.044 0.000 1.008 290 N HN 0.650 nan 8.380 nan 0.000 0.424 291 Q N 0.692 120.555 119.800 0.105 0.000 2.508 291 Q HA -0.093 3.781 4.340 -0.778 0.000 0.214 291 Q C 2.096 178.152 176.000 0.093 0.000 0.979 291 Q CA 0.471 56.361 55.803 0.145 0.000 0.911 291 Q CB -0.026 28.809 28.738 0.161 0.000 0.969 291 Q HN 0.519 nan 8.270 nan 0.000 0.504 292 R N 0.015 120.482 120.500 -0.054 0.000 2.115 292 R HA -0.081 3.792 4.340 -0.778 0.000 0.226 292 R C 1.679 177.735 176.300 -0.407 0.000 1.100 292 R CA 0.907 56.673 56.100 -0.557 0.000 0.980 292 R CB -0.141 29.908 30.300 -0.418 0.000 0.875 292 R HN 0.123 nan 8.270 nan 0.000 0.445 293 R N 0.111 120.520 120.500 -0.152 0.000 2.066 293 R HA 0.122 3.995 4.340 -0.778 0.000 0.224 293 R C -0.009 176.307 176.300 0.028 0.000 1.122 293 R CA 0.886 56.937 56.100 -0.083 0.000 0.974 293 R CB 0.192 30.477 30.300 -0.027 0.000 0.871 293 R HN 0.213 nan 8.270 nan 0.000 0.435 294 D N -1.347 119.081 120.400 0.046 0.000 2.736 294 D HA 0.003 4.176 4.640 -0.778 0.000 0.243 294 D C -0.473 175.917 176.300 0.149 0.000 1.304 294 D CA -0.343 53.707 54.000 0.083 0.000 0.934 294 D CB 1.188 42.036 40.800 0.080 0.000 1.382 294 D HN 0.172 nan 8.370 nan 0.000 0.571 295 W N 2.869 124.097 121.300 -0.121 0.000 2.392 295 W HA -0.125 4.068 4.660 -0.778 0.000 0.279 295 W C 0.279 176.925 176.519 0.211 0.000 1.225 295 W CA 0.563 57.908 57.345 0.001 0.000 1.233 295 W CB 0.216 29.630 29.460 -0.077 0.000 1.122 295 W HN 0.556 nan 8.180 nan 0.000 0.561 296 W N 0.131 121.547 121.300 0.194 0.000 3.316 296 W HA 0.332 4.518 4.660 -0.791 0.000 0.327 296 W C 1.702 178.233 176.519 0.021 0.000 1.232 296 W CA 0.169 57.556 57.345 0.069 0.000 1.805 296 W CB -1.353 28.168 29.460 0.102 0.000 1.090 296 W HN 0.164 nan 8.180 nan 0.000 0.654 297 G N 1.451 110.374 108.800 0.204 0.000 2.155 297 G HA2 -0.336 3.157 3.960 -0.778 0.000 0.257 297 G HA3 -0.336 3.157 3.960 -0.778 0.000 0.257 297 G C 0.287 175.263 174.900 0.127 0.000 0.983 297 G CA 0.090 45.264 45.100 0.122 0.000 0.676 297 G HN 0.199 nan 8.290 nan 0.000 0.528 298 N N 1.770 120.569 118.700 0.165 0.000 2.345 298 N HA 0.363 4.636 4.740 -0.778 0.000 0.243 298 N C -1.383 174.184 175.510 0.095 0.000 1.246 298 N CA -0.115 53.019 53.050 0.140 0.000 0.863 298 N CB 0.404 38.975 38.487 0.140 0.000 1.096 298 N HN 0.369 nan 8.380 nan 0.000 0.446 299 P HA 0.010 nan 4.420 nan 0.000 0.269 299 P C -0.438 176.905 177.300 0.072 0.000 1.209 299 P CA -0.225 62.916 63.100 0.068 0.000 0.776 299 P CB 0.557 32.296 31.700 0.064 0.000 0.876 300 V N 2.770 122.726 119.914 0.069 0.000 2.740 300 V HA -0.010 3.643 4.120 -0.778 0.000 0.303 300 V C 0.701 176.878 176.094 0.140 0.000 1.054 300 V CA 0.102 62.465 62.300 0.104 0.000 1.106 300 V CB 1.032 32.891 31.823 0.059 0.000 0.957 300 V HN 0.272 nan 8.190 nan 0.000 0.486 301 V N 7.630 127.667 119.914 0.205 0.000 2.313 301 V HA 0.242 3.895 4.120 -0.778 0.000 0.278 301 V C -1.258 175.032 176.094 0.325 0.000 1.017 301 V CA -1.119 61.302 62.300 0.201 0.000 0.823 301 V CB 1.330 33.245 31.823 0.152 0.000 1.010 301 V HN 0.792 nan 8.190 nan 0.000 0.443 302 P HA -0.194 nan 4.420 nan 0.000 0.216 302 P C 1.840 179.326 177.300 0.311 0.000 1.153 302 P CA 1.897 65.178 63.100 0.303 0.000 0.858 302 P CB 0.119 31.920 31.700 0.168 0.000 0.789 303 S N -2.184 113.644 115.700 0.213 0.000 2.419 303 S HA -0.198 3.805 4.470 -0.778 0.000 0.235 303 S C 1.932 176.614 174.600 0.137 0.000 1.019 303 S CA 0.677 58.964 58.200 0.145 0.000 0.982 303 S CB -1.785 61.473 63.200 0.097 0.000 0.789 303 S HN 0.220 nan 8.310 nan 0.000 0.490 304 W N 1.302 122.581 121.300 -0.036 0.000 2.465 304 W HA 0.036 4.228 4.660 -0.779 0.000 0.268 304 W C 1.039 177.388 176.519 -0.283 0.000 1.242 304 W CA 0.799 58.013 57.345 -0.218 0.000 1.248 304 W CB -0.126 29.103 29.460 -0.385 0.000 1.118 304 W HN 0.373 nan 8.180 nan 0.000 0.587 305 Y N -1.504 118.982 120.300 0.310 0.000 2.449 305 Y HA 0.090 4.173 4.550 -0.778 0.000 0.254 305 Y C 2.415 178.380 175.900 0.107 0.000 1.140 305 Y CA 1.247 59.479 58.100 0.220 0.000 1.272 305 Y CB -0.320 38.269 38.460 0.215 0.000 1.114 305 Y HN -0.020 nan 8.280 nan 0.000 0.525 306 T N -4.350 110.302 114.554 0.164 0.000 2.987 306 T HA 0.139 4.022 4.350 -0.778 0.000 0.248 306 T C 0.424 175.133 174.700 0.015 0.000 0.997 306 T CA -0.068 62.090 62.100 0.096 0.000 1.013 306 T CB 0.112 69.039 68.868 0.099 0.000 1.077 306 T HN -0.189 nan 8.240 nan 0.000 0.483 307 E N 1.998 122.177 120.200 -0.036 0.000 2.283 307 E HA 0.754 4.637 4.350 -0.778 0.000 0.278 307 E C -0.462 176.034 176.600 -0.174 0.000 1.027 307 E CA -0.308 56.041 56.400 -0.084 0.000 0.843 307 E CB 1.584 31.234 29.700 -0.084 0.000 1.062 307 E HN 0.651 nan 8.360 nan 0.000 0.401 308 A N 1.746 124.492 122.820 -0.123 0.000 2.601 308 A HA 0.532 4.386 4.320 -0.778 0.000 0.291 308 A C -0.698 176.861 177.584 -0.040 0.000 1.075 308 A CA -0.729 51.226 52.037 -0.136 0.000 0.671 308 A CB 1.239 20.189 19.000 -0.083 0.000 1.277 308 A HN 0.414 nan 8.150 nan 0.000 0.417 309 S N 0.486 116.197 115.700 0.018 0.000 2.586 309 S HA 0.555 4.559 4.470 -0.778 0.000 0.274 309 S C 0.267 174.907 174.600 0.068 0.000 1.281 309 S CA -0.479 57.772 58.200 0.085 0.000 1.035 309 S CB 0.438 63.774 63.200 0.227 0.000 0.962 309 S HN 0.517 nan 8.310 nan 0.000 0.512 310 L N 2.330 123.582 121.223 0.048 0.000 2.473 310 L HA 0.384 4.258 4.340 -0.778 0.000 0.268 310 L C 0.207 177.095 176.870 0.029 0.000 1.215 310 L CA -0.523 54.327 54.840 0.017 0.000 0.823 310 L CB 0.185 42.243 42.059 -0.002 0.000 1.099 310 L HN 0.464 nan 8.230 nan 0.000 0.483 311 V N 0.240 120.154 119.914 0.000 0.000 2.864 311 V HA 0.587 4.240 4.120 -0.778 0.000 0.314 311 V C -0.383 175.692 176.094 -0.032 0.000 1.073 311 V CA -0.966 61.347 62.300 0.021 0.000 0.956 311 V CB 1.920 33.803 31.823 0.099 0.000 1.023 311 V HN 0.548 nan 8.190 nan 0.000 0.435 312 L N 2.498 123.707 121.223 -0.025 0.000 2.360 312 L HA 0.581 4.454 4.340 -0.778 0.000 0.271 312 L C 0.063 176.903 176.870 -0.051 0.000 1.057 312 L CA -0.714 54.100 54.840 -0.042 0.000 0.803 312 L CB 1.530 43.565 42.059 -0.040 0.000 1.207 312 L HN 0.985 nan 8.230 nan 0.000 0.445 313 D N 0.768 121.135 120.400 -0.055 0.000 2.478 313 D HA 0.110 4.283 4.640 -0.778 0.000 0.269 313 D C 0.711 176.984 176.300 -0.045 0.000 1.232 313 D CA -0.584 53.381 54.000 -0.057 0.000 1.059 313 D CB 0.662 41.430 40.800 -0.055 0.000 1.104 313 D HN 0.113 nan 8.370 nan 0.000 0.566 314 L N -0.196 121.004 121.223 -0.038 0.000 2.549 314 L HA 0.005 3.879 4.340 -0.778 0.000 0.229 314 L C 1.105 177.975 176.870 -0.001 0.000 1.158 314 L CA 1.222 56.044 54.840 -0.030 0.000 0.842 314 L CB -1.041 41.010 42.059 -0.014 0.000 0.952 314 L HN 0.402 nan 8.230 nan 0.000 0.452 315 D N -0.759 119.639 120.400 -0.003 0.000 2.339 315 D HA 0.162 4.335 4.640 -0.778 0.000 0.217 315 D C 1.647 177.948 176.300 0.001 0.000 1.050 315 D CA 0.898 54.903 54.000 0.008 0.000 0.856 315 D CB 0.558 41.359 40.800 0.002 0.000 0.922 315 D HN 0.311 nan 8.370 nan 0.000 0.518 316 G N 1.147 109.940 108.800 -0.011 0.000 2.141 316 G HA2 -0.233 3.260 3.960 -0.778 0.000 0.242 316 G HA3 -0.233 3.260 3.960 -0.778 0.000 0.242 316 G C 0.151 175.039 174.900 -0.020 0.000 0.982 316 G CA -0.395 44.696 45.100 -0.015 0.000 0.662 316 G HN 0.190 nan 8.290 nan 0.000 0.527 317 N N 0.969 119.655 118.700 -0.024 0.000 2.456 317 N HA 0.541 4.814 4.740 -0.778 0.000 0.296 317 N C -2.816 172.671 175.510 -0.037 0.000 1.102 317 N CA -1.554 51.480 53.050 -0.027 0.000 0.924 317 N CB 1.586 40.057 38.487 -0.026 0.000 1.186 317 N HN -0.019 nan 8.380 nan 0.000 0.492 318 P HA 0.025 nan 4.420 nan 0.000 0.268 318 P C -0.260 177.003 177.300 -0.063 0.000 1.205 318 P CA 0.042 63.114 63.100 -0.047 0.000 0.771 318 P CB 0.552 32.228 31.700 -0.040 0.000 0.858 319 Q N 3.563 123.311 119.800 -0.086 0.000 2.304 319 Q HA 0.222 4.096 4.340 -0.778 0.000 0.260 319 Q C -2.027 173.910 176.000 -0.105 0.000 0.965 319 Q CA -1.486 54.249 55.803 -0.114 0.000 0.898 319 Q CB -0.149 28.481 28.738 -0.180 0.000 1.196 319 Q HN 0.330 nan 8.270 nan 0.000 0.402 320 P HA 0.016 nan 4.420 nan 0.000 0.268 320 P C -0.699 176.544 177.300 -0.094 0.000 1.204 320 P CA -0.066 62.986 63.100 -0.080 0.000 0.768 320 P CB 0.560 32.217 31.700 -0.071 0.000 0.842 321 V N 5.147 125.015 119.914 -0.077 0.000 2.461 321 V HA 0.130 3.783 4.120 -0.778 0.000 0.275 321 V C 0.515 176.569 176.094 -0.066 0.000 1.047 321 V CA -0.337 61.917 62.300 -0.076 0.000 0.955 321 V CB 0.577 32.367 31.823 -0.055 0.000 0.988 321 V HN 0.368 nan 8.190 nan 0.000 0.471 322 I N 6.175 126.701 120.570 -0.072 0.000 2.325 322 I HA 0.323 4.026 4.170 -0.778 0.000 0.291 322 I C 0.363 176.453 176.117 -0.045 0.000 1.019 322 I CA 0.144 61.407 61.300 -0.062 0.000 1.302 322 I CB 1.006 38.963 38.000 -0.073 0.000 1.401 322 I HN 0.278 nan 8.210 nan 0.000 0.485 323 V N 0.000 119.893 119.914 -0.035 0.000 2.409 323 V HA 0.000 3.653 4.120 -0.778 0.000 0.244 323 V CA 0.000 62.286 62.300 -0.022 0.000 1.235 323 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556