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 3ivr_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLHDFTLADV YRRNAALFPD RTAFMVDGVR LTHRDYLARA ERLASGLLRD DATA SEQUENCE GVHTGDRVAI LSQNCSEMIE LIGAVALIGA ILLPVNYRLN ADEIAFVLGD DATA SEQUENCE GAPSVVVAGT DYRDIVAGVL PSLGGVKKAY AIGDGSGPFA PFKDLASDTP DATA SEQUENCE FSAPEFGAAD GFVIIHTAAX XGRPRGALIS QGNLLIAQSS LVDAWRLTEA DATA SEQUENCE DVNLGMLPLF HVTGLGLMLT LQQAGGASVI AAKFDPAQAA RDIEAHKVTV DATA SEQUENCE MAEFAPMLGN ILDQAAPAQL ASLRAVTGLD TPETIERFEA TCPNATFWAT DATA SEQUENCE FGQSETSGLS TFAPYRDRPK SAGRPLFWRT VAVVDAEDRP LPPGEVGEIV DATA SEQUENCE LRGPTVFKGY WNNAAATQHA FRNGWHHTGD MGRFDADGYL FYAGRA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.565 174.600 -0.058 0.000 1.055 3 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 3 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 4 L N 2.586 123.786 121.223 -0.039 0.000 2.081 4 L HA 0.072 4.412 4.340 0.000 0.000 0.212 4 L C 1.393 178.138 176.870 -0.209 0.000 1.080 4 L CA 2.599 57.365 54.840 -0.122 0.000 0.754 4 L CB -0.610 41.362 42.059 -0.145 0.000 0.893 4 L HN 0.571 nan 8.230 nan 0.000 0.433 5 H N -1.104 117.950 119.070 -0.027 0.000 2.529 5 H HA 0.266 4.822 4.556 0.000 0.000 0.277 5 H C -0.303 175.018 175.328 -0.010 0.000 1.004 5 H CA -0.217 55.821 56.048 -0.016 0.000 1.167 5 H CB -0.154 29.597 29.762 -0.018 0.000 1.445 5 H HN 0.335 nan 8.280 nan 0.000 0.554 6 D N 0.330 120.758 120.400 0.046 0.000 2.175 6 D HA 0.153 4.793 4.640 0.000 0.000 0.248 6 D C -0.818 175.514 176.300 0.053 0.000 1.047 6 D CA -0.232 53.777 54.000 0.016 0.000 0.883 6 D CB 1.699 42.450 40.800 -0.083 0.000 1.180 6 D HN 0.118 nan 8.370 nan 0.000 0.438 7 F N 1.777 121.668 119.950 -0.098 0.000 2.539 7 F HA 0.263 4.790 4.527 0.000 0.000 0.328 7 F C 0.024 175.751 175.800 -0.121 0.000 1.148 7 F CA -0.350 57.585 58.000 -0.108 0.000 0.940 7 F CB 1.385 40.330 39.000 -0.092 0.000 1.194 7 F HN 0.216 nan 8.300 nan 0.000 0.438 8 T N 2.205 116.525 114.554 -0.390 0.000 2.883 8 T HA 0.403 4.753 4.350 0.000 0.000 0.284 8 T C 1.100 175.540 174.700 -0.434 0.000 1.041 8 T CA -0.809 61.134 62.100 -0.262 0.000 1.007 8 T CB 1.214 69.999 68.868 -0.139 0.000 1.220 8 T HN 0.601 nan 8.240 nan 0.000 0.552 9 L N 0.550 121.537 121.223 -0.393 0.000 2.127 9 L HA -0.055 4.285 4.340 0.000 0.000 0.211 9 L C 3.177 179.497 176.870 -0.917 0.000 1.089 9 L CA 1.649 56.106 54.840 -0.639 0.000 0.757 9 L CB -0.940 40.742 42.059 -0.628 0.000 0.899 9 L HN 0.945 nan 8.230 nan 0.000 0.434 10 A N -0.122 122.419 122.820 -0.465 0.000 1.908 10 A HA -0.251 4.069 4.320 0.000 0.000 0.218 10 A C 1.960 179.366 177.584 -0.296 0.000 1.181 10 A CA 2.072 53.978 52.037 -0.219 0.000 0.627 10 A CB -0.488 18.537 19.000 0.041 0.000 0.818 10 A HN 0.413 nan 8.150 nan 0.000 0.445 11 D N -0.343 119.752 120.400 -0.509 0.000 2.178 11 D HA -0.066 4.574 4.640 0.000 0.000 0.202 11 D C 2.042 178.016 176.300 -0.543 0.000 0.974 11 D CA 1.285 54.902 54.000 -0.638 0.000 0.841 11 D CB -0.187 39.891 40.800 -1.204 0.000 0.953 11 D HN 0.276 nan 8.370 nan 0.000 0.478 12 V N 1.127 120.713 119.914 -0.546 0.000 2.358 12 V HA -0.256 3.865 4.120 0.000 0.000 0.246 12 V C 2.154 178.233 176.094 -0.025 0.000 1.047 12 V CA 1.339 63.512 62.300 -0.211 0.000 1.035 12 V CB -0.718 30.973 31.823 -0.221 0.000 0.658 12 V HN 0.115 nan 8.190 nan 0.000 0.452 13 Y N 0.875 121.186 120.300 0.020 0.000 2.181 13 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 13 Y C 2.643 178.588 175.900 0.076 0.000 1.146 13 Y CA 0.934 59.103 58.100 0.115 0.000 1.164 13 Y CB -0.851 37.718 38.460 0.181 0.000 0.982 13 Y HN 0.183 nan 8.280 nan 0.000 0.515 14 R N -0.152 120.437 120.500 0.150 0.000 2.090 14 R HA -0.086 4.254 4.340 0.000 0.000 0.228 14 R C 2.395 178.714 176.300 0.032 0.000 1.110 14 R CA 1.031 57.179 56.100 0.081 0.000 0.973 14 R CB -0.278 30.041 30.300 0.033 0.000 0.869 14 R HN 0.278 nan 8.270 nan 0.000 0.440 15 R N 1.129 121.634 120.500 0.008 0.000 2.070 15 R HA -0.129 4.211 4.340 0.000 0.000 0.233 15 R C 1.645 177.906 176.300 -0.064 0.000 1.137 15 R CA 1.808 57.902 56.100 -0.011 0.000 0.945 15 R CB -0.129 30.207 30.300 0.060 0.000 0.845 15 R HN 0.152 nan 8.270 nan 0.000 0.430 16 N N 0.606 119.308 118.700 0.003 0.000 2.120 16 N HA -0.131 4.609 4.740 0.000 0.000 0.188 16 N C 1.589 177.113 175.510 0.025 0.000 1.024 16 N CA 1.552 54.581 53.050 -0.035 0.000 0.852 16 N CB -0.428 37.938 38.487 -0.201 0.000 1.003 16 N HN 0.368 nan 8.380 nan 0.000 0.424 17 A N 0.486 123.369 122.820 0.104 0.000 2.019 17 A HA 0.070 4.390 4.320 0.000 0.000 0.219 17 A C 2.241 179.843 177.584 0.029 0.000 1.164 17 A CA 1.801 53.907 52.037 0.115 0.000 0.644 17 A CB -0.465 18.612 19.000 0.129 0.000 0.805 17 A HN 0.334 nan 8.150 nan 0.000 0.449 18 A N -0.717 122.079 122.820 -0.040 0.000 1.911 18 A HA 0.268 4.588 4.320 0.000 0.000 0.212 18 A C 2.041 179.515 177.584 -0.183 0.000 1.189 18 A CA 1.057 53.044 52.037 -0.084 0.000 0.639 18 A CB -0.283 18.671 19.000 -0.077 0.000 0.839 18 A HN 0.406 nan 8.150 nan 0.000 0.449 19 L N -2.272 118.719 121.223 -0.386 0.000 2.298 19 L HA 0.159 4.499 4.340 0.000 0.000 0.209 19 L C 0.192 176.606 176.870 -0.761 0.000 1.084 19 L CA 0.632 55.034 54.840 -0.730 0.000 0.816 19 L CB -0.023 41.291 42.059 -1.242 0.000 0.967 19 L HN 0.384 nan 8.230 nan 0.000 0.460 20 F N -0.825 119.123 119.950 -0.003 0.000 2.688 20 F HA 0.325 4.852 4.527 0.000 0.000 0.376 20 F C -1.662 174.216 175.800 0.129 0.000 1.428 20 F CA -2.126 55.900 58.000 0.044 0.000 1.156 20 F CB -0.439 38.569 39.000 0.014 0.000 1.141 20 F HN -0.159 nan 8.300 nan 0.000 0.521 21 P HA -0.150 nan 4.420 nan 0.000 0.216 21 P C 0.604 178.009 177.300 0.175 0.000 1.150 21 P CA 1.640 64.846 63.100 0.177 0.000 0.837 21 P CB 0.459 32.216 31.700 0.096 0.000 0.786 22 D N -1.283 119.206 120.400 0.148 0.000 2.350 22 D HA 0.052 4.692 4.640 0.000 0.000 0.213 22 D C 1.021 177.376 176.300 0.092 0.000 1.031 22 D CA 0.214 54.274 54.000 0.101 0.000 0.861 22 D CB 0.041 40.888 40.800 0.077 0.000 0.926 22 D HN 0.210 nan 8.370 nan 0.000 0.520 23 R N 0.831 121.425 120.500 0.155 0.000 2.641 23 R HA 0.212 4.552 4.340 0.000 0.000 0.269 23 R C 0.218 176.482 176.300 -0.061 0.000 1.074 23 R CA 0.084 56.245 56.100 0.102 0.000 1.133 23 R CB 0.433 30.852 30.300 0.200 0.000 1.029 23 R HN -0.106 nan 8.270 nan 0.000 0.488 24 T N 1.556 116.028 114.554 -0.136 0.000 2.888 24 T HA 0.103 4.454 4.350 0.000 0.000 0.301 24 T C 1.058 175.415 174.700 -0.571 0.000 1.001 24 T CA -0.009 61.937 62.100 -0.257 0.000 1.147 24 T CB 1.402 70.171 68.868 -0.164 0.000 0.931 24 T HN 0.725 nan 8.240 nan 0.000 0.541 25 A N 3.142 125.519 122.820 -0.739 0.000 1.920 25 A HA 0.498 4.818 4.320 0.000 0.000 0.209 25 A C 0.108 176.983 177.584 -1.181 0.000 1.229 25 A CA 0.402 51.785 52.037 -1.091 0.000 0.671 25 A CB 0.269 18.690 19.000 -0.966 0.000 0.886 25 A HN 0.654 nan 8.150 nan 0.000 0.461 26 F N -1.037 118.781 119.950 -0.221 0.000 2.569 26 F HA 0.611 5.138 4.527 0.000 0.000 0.312 26 F C -0.317 175.398 175.800 -0.142 0.000 1.109 26 F CA -0.808 57.096 58.000 -0.160 0.000 0.919 26 F CB 1.865 40.789 39.000 -0.126 0.000 1.211 26 F HN -0.121 nan 8.300 nan 0.000 0.446 27 M N 4.012 123.612 119.600 0.000 0.000 2.044 27 M HA 0.466 4.946 4.480 0.000 0.000 0.333 27 M C -1.274 175.002 176.300 -0.040 0.000 1.004 27 M CA -0.482 54.764 55.300 -0.090 0.000 0.954 27 M CB 1.299 33.688 32.600 -0.353 0.000 1.468 27 M HN 0.428 nan 8.290 nan 0.000 0.414 28 V N 5.233 125.148 119.914 0.002 0.000 2.623 28 V HA 0.406 4.526 4.120 0.000 0.000 0.304 28 V C -1.057 175.035 176.094 -0.003 0.000 1.054 28 V CA -0.609 61.691 62.300 -0.000 0.000 0.882 28 V CB 1.854 33.671 31.823 -0.010 0.000 1.002 28 V HN 0.995 nan 8.190 nan 0.000 0.424 29 D N 4.261 124.660 120.400 -0.002 0.000 2.829 29 D HA -0.059 4.581 4.640 0.000 0.000 0.219 29 D C 1.127 177.434 176.300 0.011 0.000 1.239 29 D CA 1.450 55.452 54.000 0.002 0.000 0.685 29 D CB -1.475 39.318 40.800 -0.012 0.000 0.950 29 D HN 1.859 nan 8.370 nan 0.000 0.398 30 G N -2.028 106.788 108.800 0.027 0.000 2.212 30 G HA2 -0.245 3.715 3.960 0.000 0.000 0.266 30 G HA3 -0.245 3.715 3.960 0.000 0.000 0.266 30 G C 0.311 175.231 174.900 0.034 0.000 0.978 30 G CA 0.230 45.353 45.100 0.038 0.000 0.632 30 G HN 1.222 nan 8.290 nan 0.000 0.537 31 V N 0.813 120.741 119.914 0.023 0.000 2.581 31 V HA 0.768 4.889 4.120 0.000 0.000 0.303 31 V C 0.524 176.633 176.094 0.024 0.000 1.041 31 V CA -1.048 61.266 62.300 0.022 0.000 0.907 31 V CB 1.665 33.497 31.823 0.015 0.000 0.994 31 V HN 0.404 nan 8.190 nan 0.000 0.442 32 R N 4.596 125.111 120.500 0.025 0.000 2.312 32 R HA 0.559 4.899 4.340 0.000 0.000 0.311 32 R C -1.741 174.577 176.300 0.030 0.000 1.004 32 R CA -0.651 55.460 56.100 0.019 0.000 0.902 32 R CB 1.462 31.770 30.300 0.014 0.000 1.073 32 R HN 0.567 nan 8.270 nan 0.000 0.457 33 L N 4.047 125.296 121.223 0.042 0.000 2.349 33 L HA 0.347 4.687 4.340 0.000 0.000 0.278 33 L C -0.186 176.689 176.870 0.008 0.000 0.996 33 L CA -0.156 54.730 54.840 0.076 0.000 0.825 33 L CB 1.867 44.037 42.059 0.184 0.000 1.243 33 L HN 0.816 nan 8.230 nan 0.000 0.412 34 T N -0.280 114.277 114.554 0.005 0.000 2.847 34 T HA 0.281 4.631 4.350 0.000 0.000 0.279 34 T C 1.258 175.943 174.700 -0.026 0.000 0.984 34 T CA -0.207 61.857 62.100 -0.060 0.000 0.988 34 T CB 0.561 69.436 68.868 0.013 0.000 1.040 34 T HN 0.571 nan 8.240 nan 0.000 0.528 35 H N 0.082 119.208 119.070 0.093 0.000 2.353 35 H HA -0.016 4.540 4.556 0.000 0.000 0.300 35 H C 2.431 177.858 175.328 0.165 0.000 1.090 35 H CA 1.753 57.883 56.048 0.137 0.000 1.327 35 H CB -0.075 29.775 29.762 0.147 0.000 1.383 35 H HN 0.589 nan 8.280 nan 0.000 0.508 36 R N 0.692 121.327 120.500 0.225 0.000 2.081 36 R HA -0.118 4.222 4.340 0.000 0.000 0.235 36 R C 1.365 177.735 176.300 0.116 0.000 1.131 36 R CA 1.537 57.727 56.100 0.150 0.000 0.960 36 R CB 0.133 30.496 30.300 0.106 0.000 0.856 36 R HN 0.282 nan 8.270 nan 0.000 0.436 37 D N -0.782 119.683 120.400 0.109 0.000 2.224 37 D HA -0.156 4.484 4.640 0.000 0.000 0.205 37 D C 1.499 177.847 176.300 0.080 0.000 0.965 37 D CA 0.777 54.822 54.000 0.075 0.000 0.852 37 D CB -0.262 40.577 40.800 0.064 0.000 0.947 37 D HN 0.275 nan 8.370 nan 0.000 0.494 38 Y N 1.318 121.637 120.300 0.033 0.000 2.200 38 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 38 Y C 2.138 178.011 175.900 -0.044 0.000 1.137 38 Y CA 0.981 59.092 58.100 0.018 0.000 1.163 38 Y CB -0.286 38.232 38.460 0.096 0.000 0.988 38 Y HN -0.093 nan 8.280 nan 0.000 0.518 39 L N 0.626 121.880 121.223 0.052 0.000 2.046 39 L HA -0.103 4.237 4.340 0.000 0.000 0.208 39 L C 2.444 179.235 176.870 -0.131 0.000 1.077 39 L CA 2.157 56.974 54.840 -0.037 0.000 0.747 39 L CB -1.359 40.767 42.059 0.111 0.000 0.896 39 L HN 0.270 nan 8.230 nan 0.000 0.432 40 A N -0.398 122.378 122.820 -0.073 0.000 1.883 40 A HA -0.249 4.071 4.320 0.000 0.000 0.217 40 A C 2.436 179.935 177.584 -0.141 0.000 1.186 40 A CA 1.994 53.985 52.037 -0.076 0.000 0.624 40 A CB -0.583 18.400 19.000 -0.028 0.000 0.822 40 A HN 0.486 nan 8.150 nan 0.000 0.444 41 R N -0.590 119.804 120.500 -0.178 0.000 2.073 41 R HA -0.078 4.262 4.340 0.000 0.000 0.234 41 R C 2.487 178.603 176.300 -0.307 0.000 1.134 41 R CA 1.364 57.337 56.100 -0.212 0.000 0.952 41 R CB -0.493 29.692 30.300 -0.192 0.000 0.850 41 R HN 0.524 nan 8.270 nan 0.000 0.433 42 A N 1.043 123.578 122.820 -0.475 0.000 1.902 42 A HA -0.207 4.113 4.320 0.000 0.000 0.217 42 A C 1.908 179.235 177.584 -0.427 0.000 1.181 42 A CA 1.485 53.220 52.037 -0.503 0.000 0.623 42 A CB -0.383 18.191 19.000 -0.710 0.000 0.818 42 A HN 0.337 nan 8.150 nan 0.000 0.443 43 E N -0.585 119.373 120.200 -0.404 0.000 2.110 43 E HA -0.193 4.158 4.350 0.000 0.000 0.193 43 E C 2.372 178.758 176.600 -0.356 0.000 0.988 43 E CA 1.049 57.147 56.400 -0.503 0.000 0.804 43 E CB -0.154 29.388 29.700 -0.262 0.000 0.745 43 E HN 0.526 nan 8.360 nan 0.000 0.458 44 R N 0.370 120.737 120.500 -0.222 0.000 2.073 44 R HA -0.094 4.246 4.340 0.000 0.000 0.234 44 R C 2.523 178.714 176.300 -0.182 0.000 1.134 44 R CA 0.982 56.991 56.100 -0.150 0.000 0.952 44 R CB -0.375 29.854 30.300 -0.119 0.000 0.850 44 R HN 0.196 nan 8.270 nan 0.000 0.433 45 L N 0.210 121.294 121.223 -0.231 0.000 2.131 45 L HA -0.139 4.201 4.340 0.000 0.000 0.210 45 L C 2.658 179.390 176.870 -0.230 0.000 1.092 45 L CA 1.064 55.749 54.840 -0.258 0.000 0.759 45 L CB -0.552 41.355 42.059 -0.252 0.000 0.903 45 L HN 0.256 nan 8.230 nan 0.000 0.435 46 A N -0.729 121.927 122.820 -0.273 0.000 1.930 46 A HA -0.167 4.154 4.320 0.000 0.000 0.217 46 A C 2.516 180.080 177.584 -0.034 0.000 1.175 46 A CA 1.886 53.782 52.037 -0.236 0.000 0.627 46 A CB -0.504 18.138 19.000 -0.597 0.000 0.815 46 A HN 0.339 nan 8.150 nan 0.000 0.443 47 S N -0.349 115.352 115.700 0.002 0.000 2.368 47 S HA -0.076 4.394 4.470 0.000 0.000 0.225 47 S C 2.052 176.666 174.600 0.023 0.000 1.030 47 S CA 1.159 59.430 58.200 0.119 0.000 0.999 47 S CB -0.599 62.664 63.200 0.106 0.000 0.844 47 S HN 0.769 nan 8.310 nan 0.000 0.459 48 G N 1.377 110.145 108.800 -0.053 0.000 2.422 48 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 48 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 48 G C 1.335 176.197 174.900 -0.063 0.000 1.146 48 G CA 0.495 45.548 45.100 -0.078 0.000 0.769 48 G HN 0.427 nan 8.290 nan 0.000 0.547 49 L N -0.195 120.980 121.223 -0.079 0.000 2.056 49 L HA 0.039 4.379 4.340 0.000 0.000 0.207 49 L C 2.899 179.744 176.870 -0.042 0.000 1.078 49 L CA 0.421 55.226 54.840 -0.058 0.000 0.749 49 L CB -0.330 41.689 42.059 -0.066 0.000 0.901 49 L HN 0.187 nan 8.230 nan 0.000 0.433 50 L N -0.698 120.520 121.223 -0.008 0.000 2.017 50 L HA -0.237 4.103 4.340 0.000 0.000 0.208 50 L C 2.897 179.750 176.870 -0.029 0.000 1.073 50 L CA 1.164 55.998 54.840 -0.010 0.000 0.745 50 L CB -0.598 41.502 42.059 0.070 0.000 0.894 50 L HN 0.274 nan 8.230 nan 0.000 0.432 51 R N 0.507 121.006 120.500 -0.003 0.000 2.096 51 R HA -0.218 4.122 4.340 0.000 0.000 0.240 51 R C 1.487 177.783 176.300 -0.007 0.000 1.139 51 R CA 2.225 58.325 56.100 0.000 0.000 0.952 51 R CB -0.412 29.893 30.300 0.008 0.000 0.854 51 R HN 0.351 nan 8.270 nan 0.000 0.436 52 D N -1.094 119.301 120.400 -0.007 0.000 2.378 52 D HA 0.025 4.665 4.640 0.000 0.000 0.222 52 D C 0.862 177.138 176.300 -0.039 0.000 0.980 52 D CA 1.225 55.226 54.000 0.001 0.000 0.907 52 D CB -0.002 40.825 40.800 0.046 0.000 0.899 52 D HN 0.598 nan 8.370 nan 0.000 0.527 53 G N -0.185 108.553 108.800 -0.102 0.000 2.165 53 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 53 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 53 G C 0.100 174.756 174.900 -0.407 0.000 1.035 53 G CA -0.016 44.953 45.100 -0.218 0.000 0.744 53 G HN 0.252 nan 8.290 nan 0.000 0.501 54 V N 2.939 122.663 119.914 -0.317 0.000 2.461 54 V HA 0.474 4.594 4.120 0.000 0.000 0.275 54 V C 0.716 176.588 176.094 -0.370 0.000 1.047 54 V CA -0.659 61.485 62.300 -0.259 0.000 0.955 54 V CB 0.887 32.650 31.823 -0.100 0.000 0.988 54 V HN 0.403 nan 8.190 nan 0.000 0.471 55 H N 1.648 120.735 119.070 0.028 0.000 2.630 55 H HA 0.318 4.874 4.556 0.000 0.000 0.343 55 H C 0.280 175.618 175.328 0.017 0.000 1.232 55 H CA -0.648 55.418 56.048 0.031 0.000 1.294 55 H CB 1.557 31.341 29.762 0.035 0.000 1.746 55 H HN 0.534 nan 8.280 nan 0.000 0.593 56 T N -0.044 114.604 114.554 0.157 0.000 2.908 56 T HA 0.217 4.567 4.350 0.000 0.000 0.301 56 T C 1.248 175.996 174.700 0.079 0.000 1.019 56 T CA 1.435 63.573 62.100 0.064 0.000 1.152 56 T CB -0.445 68.478 68.868 0.091 0.000 0.966 56 T HN 0.847 nan 8.240 nan 0.000 0.540 57 G N 4.364 113.187 108.800 0.039 0.000 2.217 57 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 57 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 57 G C -0.044 174.903 174.900 0.079 0.000 0.990 57 G CA 0.097 45.241 45.100 0.074 0.000 0.627 57 G HN 0.733 nan 8.290 nan 0.000 0.522 58 D N 0.799 121.238 120.400 0.065 0.000 2.362 58 D HA 0.533 5.173 4.640 0.000 0.000 0.242 58 D C 0.919 177.208 176.300 -0.019 0.000 1.132 58 D CA 0.030 54.061 54.000 0.052 0.000 0.907 58 D CB 0.617 41.452 40.800 0.058 0.000 1.195 58 D HN 0.193 nan 8.370 nan 0.000 0.429 59 R N 0.188 120.666 120.500 -0.036 0.000 2.349 59 R HA 0.480 4.820 4.340 0.000 0.000 0.299 59 R C -0.702 175.558 176.300 -0.068 0.000 1.027 59 R CA -0.572 55.465 56.100 -0.105 0.000 0.958 59 R CB 1.090 31.293 30.300 -0.162 0.000 1.047 59 R HN 0.096 nan 8.270 nan 0.000 0.468 60 V N 2.646 122.509 119.914 -0.086 0.000 2.350 60 V HA 0.610 4.730 4.120 0.000 0.000 0.285 60 V C -0.136 175.921 176.094 -0.061 0.000 1.014 60 V CA -0.996 61.274 62.300 -0.050 0.000 0.831 60 V CB 1.458 33.257 31.823 -0.040 0.000 1.000 60 V HN 0.894 nan 8.190 nan 0.000 0.433 61 A N 5.628 128.427 122.820 -0.034 0.000 2.304 61 A HA 0.906 5.226 4.320 0.000 0.000 0.301 61 A C -0.672 176.903 177.584 -0.015 0.000 1.132 61 A CA -0.460 51.552 52.037 -0.041 0.000 0.819 61 A CB 0.881 19.856 19.000 -0.040 0.000 1.094 61 A HN 0.923 nan 8.150 nan 0.000 0.492 62 I N 1.931 122.482 120.570 -0.032 0.000 2.571 62 I HA 0.491 4.661 4.170 0.000 0.000 0.289 62 I C -1.868 174.219 176.117 -0.050 0.000 1.115 62 I CA -0.832 60.454 61.300 -0.023 0.000 1.045 62 I CB 1.781 39.775 38.000 -0.010 0.000 1.238 62 I HN 0.560 nan 8.210 nan 0.000 0.424 63 L N 7.706 128.885 121.223 -0.073 0.000 2.324 63 L HA 0.754 5.094 4.340 0.000 0.000 0.274 63 L C -0.943 175.825 176.870 -0.171 0.000 1.012 63 L CA 0.245 54.993 54.840 -0.153 0.000 0.859 63 L CB 0.980 42.932 42.059 -0.180 0.000 1.224 63 L HN 0.603 nan 8.230 nan 0.000 0.429 64 S N 3.271 118.903 115.700 -0.113 0.000 2.558 64 S HA 0.464 4.934 4.470 0.000 0.000 0.277 64 S C -1.217 173.438 174.600 0.092 0.000 1.143 64 S CA -0.728 57.463 58.200 -0.015 0.000 0.865 64 S CB 1.225 64.419 63.200 -0.009 0.000 1.102 64 S HN 0.668 nan 8.310 nan 0.000 0.454 65 Q N 1.707 121.511 119.800 0.007 0.000 2.382 65 Q HA 0.289 4.629 4.340 0.000 0.000 0.229 65 Q C -0.303 175.736 176.000 0.066 0.000 1.006 65 Q CA -0.640 55.151 55.803 -0.020 0.000 0.916 65 Q CB 0.253 28.900 28.738 -0.151 0.000 1.235 65 Q HN 0.601 nan 8.270 nan 0.000 0.512 66 N N 0.981 119.740 118.700 0.098 0.000 2.411 66 N HA 0.030 4.770 4.740 0.000 0.000 0.261 66 N C -0.368 175.129 175.510 -0.022 0.000 1.248 66 N CA 0.219 53.289 53.050 0.034 0.000 0.885 66 N CB -0.155 38.353 38.487 0.035 0.000 1.062 66 N HN 0.561 nan 8.380 nan 0.000 0.471 67 C N -0.893 118.366 119.300 -0.069 0.000 3.321 67 C HA 0.469 4.929 4.460 0.000 0.000 0.329 67 C C 1.806 176.706 174.990 -0.150 0.000 1.394 67 C CA -0.558 58.399 59.018 -0.102 0.000 1.291 67 C CB 0.967 28.637 27.740 -0.118 0.000 1.606 67 C HN 0.647 nan 8.230 nan 0.000 0.463 68 S N 0.208 115.820 115.700 -0.147 0.000 2.399 68 S HA -0.183 4.287 4.470 0.000 0.000 0.231 68 S C 1.104 175.581 174.600 -0.204 0.000 1.022 68 S CA 2.097 60.200 58.200 -0.162 0.000 0.983 68 S CB -0.590 62.549 63.200 -0.102 0.000 0.803 68 S HN 0.868 nan 8.310 nan 0.000 0.480 69 E N 1.130 121.155 120.200 -0.292 0.000 2.072 69 E HA 0.029 4.379 4.350 0.000 0.000 0.191 69 E C 2.055 178.431 176.600 -0.375 0.000 0.985 69 E CA 1.251 57.348 56.400 -0.505 0.000 0.801 69 E CB -0.390 28.709 29.700 -1.002 0.000 0.750 69 E HN 0.631 nan 8.360 nan 0.000 0.452 70 M N -0.016 119.419 119.600 -0.274 0.000 2.117 70 M HA -0.162 4.318 4.480 0.000 0.000 0.262 70 M C 1.878 178.110 176.300 -0.112 0.000 1.065 70 M CA 1.518 56.727 55.300 -0.153 0.000 1.114 70 M CB -0.031 32.508 32.600 -0.102 0.000 1.361 70 M HN 0.109 nan 8.290 nan 0.000 0.408 71 I N 0.511 120.980 120.570 -0.169 0.000 2.179 71 I HA -0.318 3.852 4.170 0.000 0.000 0.242 71 I C 2.407 178.484 176.117 -0.066 0.000 1.088 71 I CA 1.882 63.048 61.300 -0.223 0.000 1.357 71 I CB -0.549 37.125 38.000 -0.543 0.000 1.051 71 I HN 0.446 nan 8.210 nan 0.000 0.409 72 E N 0.754 120.908 120.200 -0.078 0.000 2.208 72 E HA -0.218 4.132 4.350 0.000 0.000 0.193 72 E C 2.206 178.742 176.600 -0.107 0.000 0.988 72 E CA 0.822 57.135 56.400 -0.145 0.000 0.828 72 E CB -0.402 29.173 29.700 -0.208 0.000 0.763 72 E HN 0.360 nan 8.360 nan 0.000 0.478 73 L N 1.605 122.824 121.223 -0.006 0.000 2.046 73 L HA -0.094 4.246 4.340 0.000 0.000 0.208 73 L C 2.279 179.168 176.870 0.032 0.000 1.077 73 L CA 1.399 56.262 54.840 0.039 0.000 0.747 73 L CB -0.298 41.825 42.059 0.105 0.000 0.896 73 L HN 0.111 nan 8.230 nan 0.000 0.432 74 I N -0.399 120.205 120.570 0.058 0.000 2.145 74 I HA -0.331 3.839 4.170 0.000 0.000 0.244 74 I C 2.464 178.735 176.117 0.257 0.000 1.075 74 I CA 1.686 63.079 61.300 0.155 0.000 1.332 74 I CB -1.152 36.951 38.000 0.172 0.000 1.033 74 I HN 0.449 nan 8.210 nan 0.000 0.410 75 G N 0.069 108.974 108.800 0.174 0.000 2.418 75 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 75 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 75 G C 1.846 176.779 174.900 0.055 0.000 1.158 75 G CA 0.837 45.990 45.100 0.088 0.000 0.771 75 G HN 0.518 nan 8.290 nan 0.000 0.545 76 A N 0.175 122.952 122.820 -0.072 0.000 1.883 76 A HA 0.031 4.351 4.320 0.000 0.000 0.217 76 A C 2.626 180.199 177.584 -0.018 0.000 1.186 76 A CA 1.958 53.928 52.037 -0.113 0.000 0.624 76 A CB -0.764 18.148 19.000 -0.146 0.000 0.822 76 A HN 0.271 nan 8.150 nan 0.000 0.444 77 V N -0.079 119.861 119.914 0.044 0.000 2.287 77 V HA -0.287 3.833 4.120 0.000 0.000 0.248 77 V C 3.074 179.256 176.094 0.146 0.000 1.053 77 V CA 2.072 64.415 62.300 0.072 0.000 1.027 77 V CB -1.314 30.542 31.823 0.054 0.000 0.646 77 V HN 0.634 nan 8.190 nan 0.000 0.447 78 A N -0.445 122.556 122.820 0.303 0.000 1.940 78 A HA -0.185 4.135 4.320 0.000 0.000 0.219 78 A C 2.196 179.855 177.584 0.124 0.000 1.176 78 A CA 1.860 54.027 52.037 0.217 0.000 0.631 78 A CB -0.584 18.530 19.000 0.190 0.000 0.814 78 A HN 0.524 nan 8.150 nan 0.000 0.446 79 L N -0.516 120.823 121.223 0.193 0.000 2.275 79 L HA -0.070 4.270 4.340 0.000 0.000 0.215 79 L C 2.022 179.122 176.870 0.385 0.000 1.119 79 L CA 1.258 56.270 54.840 0.286 0.000 0.790 79 L CB -0.267 41.832 42.059 0.068 0.000 0.919 79 L HN 0.707 nan 8.230 nan 0.000 0.443 80 I N -4.519 116.116 120.570 0.108 0.000 4.025 80 I HA 0.426 4.596 4.170 0.000 0.000 0.336 80 I C 1.147 177.013 176.117 -0.419 0.000 1.390 80 I CA 0.225 61.557 61.300 0.054 0.000 1.099 80 I CB 0.093 38.165 38.000 0.120 0.000 1.049 80 I HN 0.097 nan 8.210 nan 0.000 0.394 81 G N 1.957 110.124 108.800 -1.056 0.000 2.249 81 G HA2 -0.219 3.741 3.960 0.000 0.000 0.273 81 G HA3 -0.219 3.741 3.960 0.000 0.000 0.273 81 G C 0.345 174.996 174.900 -0.414 0.000 1.036 81 G CA 0.282 44.588 45.100 -1.323 0.000 0.824 81 G HN 0.938 nan 8.290 nan 0.000 0.504 82 A N -0.914 121.781 122.820 -0.207 0.000 2.240 82 A HA 0.855 5.175 4.320 0.000 0.000 0.292 82 A C 0.380 177.923 177.584 -0.069 0.000 1.121 82 A CA -0.481 51.502 52.037 -0.092 0.000 0.851 82 A CB 0.758 19.720 19.000 -0.064 0.000 1.167 82 A HN 0.761 nan 8.150 nan 0.000 0.503 83 I N 0.713 121.214 120.570 -0.114 0.000 2.355 83 I HA 0.215 4.385 4.170 0.000 0.000 0.288 83 I C -0.695 175.261 176.117 -0.269 0.000 0.999 83 I CA -0.547 60.628 61.300 -0.208 0.000 1.163 83 I CB 1.475 39.325 38.000 -0.250 0.000 1.316 83 I HN 0.520 nan 8.210 nan 0.000 0.454 84 L N 7.511 128.497 121.223 -0.395 0.000 2.416 84 L HA 0.244 4.584 4.340 0.000 0.000 0.272 84 L C -0.585 176.110 176.870 -0.293 0.000 1.161 84 L CA 0.133 54.767 54.840 -0.343 0.000 0.845 84 L CB 0.901 42.684 42.059 -0.461 0.000 1.119 84 L HN 0.522 nan 8.230 nan 0.000 0.464 85 L N 8.327 129.431 121.223 -0.198 0.000 2.408 85 L HA 0.575 4.915 4.340 0.000 0.000 0.257 85 L C -2.429 174.382 176.870 -0.098 0.000 1.053 85 L CA -1.579 53.167 54.840 -0.157 0.000 0.922 85 L CB 0.899 42.862 42.059 -0.160 0.000 1.261 85 L HN 0.449 nan 8.230 nan 0.000 0.458 86 P HA 0.188 nan 4.420 nan 0.000 0.287 86 P C -0.708 176.570 177.300 -0.038 0.000 1.307 86 P CA -0.086 63.005 63.100 -0.015 0.000 0.777 86 P CB 1.381 33.109 31.700 0.046 0.000 0.883 87 V N 4.044 123.891 119.914 -0.112 0.000 2.498 87 V HA 0.162 4.282 4.120 0.000 0.000 0.279 87 V C 1.065 176.838 176.094 -0.535 0.000 1.048 87 V CA -0.661 61.492 62.300 -0.244 0.000 0.967 87 V CB 0.595 32.294 31.823 -0.206 0.000 0.988 87 V HN 0.528 nan 8.190 nan 0.000 0.473 88 N N 3.975 122.167 118.700 -0.846 0.000 2.423 88 N HA -0.043 4.697 4.740 0.000 0.000 0.275 88 N C 0.524 175.489 175.510 -0.908 0.000 1.283 88 N CA -0.084 51.983 53.050 -1.637 0.000 0.932 88 N CB 0.257 38.105 38.487 -1.064 0.000 1.185 88 N HN 0.685 nan 8.380 nan 0.000 0.483 89 Y N 2.131 122.008 120.300 -0.705 0.000 2.578 89 Y HA 0.256 4.806 4.550 0.000 0.000 0.297 89 Y C 1.135 176.964 175.900 -0.119 0.000 1.176 89 Y CA -0.006 57.863 58.100 -0.385 0.000 1.315 89 Y CB -0.168 37.997 38.460 -0.492 0.000 1.031 89 Y HN 0.342 nan 8.280 nan 0.000 0.524 90 R N 0.601 121.041 120.500 -0.100 0.000 2.388 90 R HA 0.366 4.706 4.340 0.000 0.000 0.247 90 R C -0.486 175.808 176.300 -0.009 0.000 0.931 90 R CA -0.054 56.074 56.100 0.046 0.000 1.082 90 R CB -0.012 30.324 30.300 0.060 0.000 1.135 90 R HN 0.326 nan 8.270 nan 0.000 0.525 91 L N 1.068 122.252 121.223 -0.066 0.000 2.360 91 L HA 0.319 4.660 4.340 0.000 0.000 0.271 91 L C 0.281 177.152 176.870 0.002 0.000 1.057 91 L CA -1.127 53.685 54.840 -0.047 0.000 0.803 91 L CB 1.032 43.035 42.059 -0.094 0.000 1.207 91 L HN 0.181 nan 8.230 nan 0.000 0.445 92 N N 0.882 119.587 118.700 0.009 0.000 2.317 92 N HA 0.169 4.909 4.740 0.000 0.000 0.245 92 N C 0.658 176.184 175.510 0.027 0.000 1.294 92 N CA 0.089 53.155 53.050 0.027 0.000 0.924 92 N CB 0.554 39.053 38.487 0.021 0.000 1.186 92 N HN 0.647 nan 8.380 nan 0.000 0.495 93 A N -0.508 122.335 122.820 0.038 0.000 2.019 93 A HA -0.177 4.144 4.320 0.000 0.000 0.219 93 A C 1.415 179.021 177.584 0.037 0.000 1.164 93 A CA 1.450 53.512 52.037 0.042 0.000 0.644 93 A CB -0.698 18.331 19.000 0.047 0.000 0.805 93 A HN 0.787 nan 8.150 nan 0.000 0.449 94 D N -0.214 120.205 120.400 0.032 0.000 2.103 94 D HA -0.120 4.521 4.640 0.000 0.000 0.199 94 D C 1.809 178.143 176.300 0.057 0.000 0.978 94 D CA 1.420 55.443 54.000 0.038 0.000 0.829 94 D CB -0.364 40.448 40.800 0.019 0.000 0.981 94 D HN 0.631 nan 8.370 nan 0.000 0.464 95 E N 0.707 120.927 120.200 0.033 0.000 2.077 95 E HA -0.112 4.238 4.350 0.000 0.000 0.193 95 E C 2.390 179.021 176.600 0.051 0.000 0.989 95 E CA 0.459 56.885 56.400 0.043 0.000 0.800 95 E CB -0.019 29.678 29.700 -0.005 0.000 0.746 95 E HN 0.281 nan 8.360 nan 0.000 0.452 96 I N 1.122 121.694 120.570 0.005 0.000 2.226 96 I HA -0.283 3.887 4.170 0.000 0.000 0.245 96 I C 2.554 178.661 176.117 -0.017 0.000 1.100 96 I CA 0.957 62.237 61.300 -0.034 0.000 1.374 96 I CB -0.316 37.668 38.000 -0.028 0.000 1.057 96 I HN 0.098 nan 8.210 nan 0.000 0.413 97 A N 0.651 123.488 122.820 0.028 0.000 1.908 97 A HA -0.275 4.045 4.320 0.000 0.000 0.218 97 A C 2.237 179.844 177.584 0.039 0.000 1.181 97 A CA 1.597 53.654 52.037 0.034 0.000 0.627 97 A CB -0.999 18.033 19.000 0.054 0.000 0.818 97 A HN 0.470 nan 8.150 nan 0.000 0.445 98 F N 0.713 120.632 119.950 -0.052 0.000 2.102 98 F HA -0.158 4.369 4.527 0.000 0.000 0.298 98 F C 2.240 177.982 175.800 -0.097 0.000 1.105 98 F CA 2.012 59.981 58.000 -0.051 0.000 1.239 98 F CB -0.448 38.524 39.000 -0.047 0.000 0.991 98 F HN 0.024 nan 8.300 nan 0.000 0.474 99 V N 0.919 120.692 119.914 -0.235 0.000 2.287 99 V HA -0.330 3.790 4.120 0.000 0.000 0.248 99 V C 2.533 178.402 176.094 -0.375 0.000 1.053 99 V CA 2.166 64.148 62.300 -0.530 0.000 1.027 99 V CB -0.762 30.770 31.823 -0.485 0.000 0.646 99 V HN 0.407 nan 8.190 nan 0.000 0.447 100 L N 0.037 121.131 121.223 -0.215 0.000 2.056 100 L HA -0.068 4.272 4.340 0.000 0.000 0.207 100 L C 2.607 179.410 176.870 -0.110 0.000 1.078 100 L CA 1.722 56.486 54.840 -0.128 0.000 0.749 100 L CB -1.039 40.980 42.059 -0.067 0.000 0.901 100 L HN 0.475 nan 8.230 nan 0.000 0.433 101 G N -0.698 108.019 108.800 -0.139 0.000 2.408 101 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 101 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 101 G C 1.183 176.000 174.900 -0.139 0.000 1.150 101 G CA 0.928 45.960 45.100 -0.113 0.000 0.776 101 G HN 0.341 nan 8.290 nan 0.000 0.542 102 D N 0.404 120.614 120.400 -0.315 0.000 2.117 102 D HA -0.014 4.626 4.640 0.000 0.000 0.197 102 D C 2.618 179.029 176.300 0.185 0.000 0.987 102 D CA 1.541 55.430 54.000 -0.185 0.000 0.829 102 D CB -0.568 39.963 40.800 -0.449 0.000 0.961 102 D HN 0.194 nan 8.370 nan 0.000 0.460 103 G N -0.320 108.516 108.800 0.060 0.000 2.421 103 G HA2 0.072 4.032 3.960 0.000 0.000 0.217 103 G HA3 0.072 4.032 3.960 0.000 0.000 0.217 103 G C 0.767 175.717 174.900 0.084 0.000 1.143 103 G CA 0.685 45.783 45.100 -0.002 0.000 0.784 103 G HN 0.746 nan 8.290 nan 0.000 0.541 104 A N 0.006 122.871 122.820 0.075 0.000 2.416 104 A HA -0.061 4.259 4.320 0.000 0.000 0.293 104 A C -1.776 175.840 177.584 0.054 0.000 1.452 104 A CA 0.548 52.635 52.037 0.083 0.000 0.738 104 A CB -1.723 17.368 19.000 0.152 0.000 1.123 104 A HN 0.431 nan 8.150 nan 0.000 0.389 105 P HA 0.367 nan 4.420 nan 0.000 0.277 105 P C 0.822 178.137 177.300 0.024 0.000 1.240 105 P CA -0.084 63.017 63.100 0.002 0.000 0.798 105 P CB 1.312 33.005 31.700 -0.012 0.000 0.979 106 S N -0.118 115.596 115.700 0.023 0.000 2.478 106 S HA 0.122 4.592 4.470 0.000 0.000 0.222 106 S C 0.763 175.383 174.600 0.032 0.000 1.008 106 S CA 0.185 58.403 58.200 0.029 0.000 0.928 106 S CB 0.113 63.328 63.200 0.025 0.000 0.781 106 S HN 0.324 nan 8.310 nan 0.000 0.518 107 V N 1.883 121.821 119.914 0.040 0.000 2.686 107 V HA 0.452 4.572 4.120 0.000 0.000 0.306 107 V C -0.882 175.262 176.094 0.083 0.000 1.065 107 V CA -0.701 61.646 62.300 0.079 0.000 0.894 107 V CB 2.161 34.047 31.823 0.105 0.000 1.004 107 V HN -0.013 nan 8.190 nan 0.000 0.424 108 V N 4.997 124.981 119.914 0.117 0.000 2.513 108 V HA 0.633 4.753 4.120 0.000 0.000 0.299 108 V C -0.457 175.733 176.094 0.160 0.000 1.035 108 V CA -0.652 61.715 62.300 0.111 0.000 0.889 108 V CB 2.053 33.945 31.823 0.115 0.000 0.988 108 V HN 0.585 nan 8.190 nan 0.000 0.440 109 V N 3.409 123.387 119.914 0.106 0.000 2.444 109 V HA 0.773 4.893 4.120 0.000 0.000 0.294 109 V C 0.240 176.317 176.094 -0.028 0.000 1.022 109 V CA -0.565 61.801 62.300 0.110 0.000 0.850 109 V CB 1.667 33.598 31.823 0.181 0.000 0.992 109 V HN 1.010 nan 8.190 nan 0.000 0.426 110 A N 3.622 126.333 122.820 -0.181 0.000 2.305 110 A HA 0.859 5.179 4.320 0.000 0.000 0.322 110 A C 0.650 178.147 177.584 -0.145 0.000 1.187 110 A CA 0.123 52.014 52.037 -0.243 0.000 0.825 110 A CB 1.067 19.700 19.000 -0.613 0.000 1.164 110 A HN 1.040 nan 8.150 nan 0.000 0.498 111 G N 0.313 109.108 108.800 -0.010 0.000 2.611 111 G HA2 0.376 4.336 3.960 0.000 0.000 0.273 111 G HA3 0.376 4.336 3.960 0.000 0.000 0.273 111 G C 0.857 175.759 174.900 0.003 0.000 1.305 111 G CA 0.531 45.656 45.100 0.043 0.000 1.010 111 G HN 0.653 nan 8.290 nan 0.000 0.509 112 T N 0.124 114.662 114.554 -0.027 0.000 2.737 112 T HA -0.077 4.273 4.350 0.000 0.000 0.265 112 T C 1.426 176.051 174.700 -0.124 0.000 1.038 112 T CA 1.563 63.620 62.100 -0.071 0.000 1.144 112 T CB -0.098 68.724 68.868 -0.076 0.000 0.866 112 T HN 0.474 nan 8.240 nan 0.000 0.434 113 D N -0.100 120.148 120.400 -0.254 0.000 2.340 113 D HA 0.064 4.704 4.640 0.000 0.000 0.220 113 D C 0.228 176.145 176.300 -0.639 0.000 1.039 113 D CA 0.465 54.168 54.000 -0.494 0.000 0.866 113 D CB 0.177 40.549 40.800 -0.714 0.000 0.913 113 D HN 0.501 nan 8.370 nan 0.000 0.523 114 Y N 0.051 120.319 120.300 -0.053 0.000 2.527 114 Y HA 0.155 4.705 4.550 0.000 0.000 0.247 114 Y C 1.972 177.860 175.900 -0.019 0.000 1.138 114 Y CA -0.528 57.552 58.100 -0.033 0.000 1.228 114 Y CB 0.215 38.651 38.460 -0.040 0.000 1.252 114 Y HN -0.106 nan 8.280 nan 0.000 0.531 115 R N -0.227 120.310 120.500 0.062 0.000 2.127 115 R HA -0.157 4.183 4.340 0.000 0.000 0.238 115 R C 0.730 177.215 176.300 0.307 0.000 1.134 115 R CA 1.947 58.122 56.100 0.125 0.000 0.975 115 R CB -0.366 30.018 30.300 0.139 0.000 0.865 115 R HN 0.138 nan 8.270 nan 0.000 0.447 116 D N 1.318 121.820 120.400 0.171 0.000 2.077 116 D HA -0.053 4.587 4.640 0.000 0.000 0.196 116 D C 2.100 178.487 176.300 0.144 0.000 0.986 116 D CA 1.357 55.439 54.000 0.137 0.000 0.829 116 D CB -0.217 40.625 40.800 0.070 0.000 0.983 116 D HN 0.234 nan 8.370 nan 0.000 0.453 117 I N 0.402 121.056 120.570 0.141 0.000 2.208 117 I HA -0.238 3.932 4.170 0.000 0.000 0.245 117 I C 2.422 178.624 176.117 0.141 0.000 1.097 117 I CA 0.646 62.026 61.300 0.132 0.000 1.363 117 I CB -0.399 37.694 38.000 0.155 0.000 1.051 117 I HN -0.101 nan 8.210 nan 0.000 0.413 118 V N 1.166 121.195 119.914 0.191 0.000 2.358 118 V HA -0.251 3.869 4.120 0.000 0.000 0.246 118 V C 2.826 179.075 176.094 0.258 0.000 1.047 118 V CA 1.896 64.328 62.300 0.220 0.000 1.035 118 V CB -0.980 30.977 31.823 0.223 0.000 0.658 118 V HN 0.505 nan 8.190 nan 0.000 0.452 119 A N 0.687 123.688 122.820 0.302 0.000 1.908 119 A HA -0.151 4.169 4.320 0.000 0.000 0.218 119 A C 2.432 180.039 177.584 0.038 0.000 1.181 119 A CA 2.081 54.172 52.037 0.090 0.000 0.627 119 A CB -1.286 17.725 19.000 0.017 0.000 0.818 119 A HN 0.535 nan 8.150 nan 0.000 0.445 120 G N -0.764 108.073 108.800 0.061 0.000 2.440 120 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 120 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 120 G C 1.468 176.390 174.900 0.037 0.000 1.154 120 G CA 1.355 46.479 45.100 0.040 0.000 0.767 120 G HN 0.364 nan 8.290 nan 0.000 0.552 121 V N 0.450 120.396 119.914 0.054 0.000 2.488 121 V HA 0.014 4.134 4.120 0.000 0.000 0.246 121 V C 2.690 178.805 176.094 0.035 0.000 1.046 121 V CA 1.008 63.334 62.300 0.043 0.000 1.053 121 V CB -0.309 31.542 31.823 0.047 0.000 0.679 121 V HN 0.337 nan 8.190 nan 0.000 0.458 122 L N 0.920 122.170 121.223 0.044 0.000 2.051 122 L HA -0.160 4.180 4.340 0.000 0.000 0.214 122 L C 0.280 177.152 176.870 0.004 0.000 1.076 122 L CA 2.087 56.945 54.840 0.030 0.000 0.758 122 L CB -1.151 40.923 42.059 0.026 0.000 0.890 122 L HN 0.367 nan 8.230 nan 0.000 0.433 123 P HA -0.121 nan 4.420 nan 0.000 0.223 123 P C 1.308 178.609 177.300 0.001 0.000 1.151 123 P CA 1.564 64.659 63.100 -0.009 0.000 0.787 123 P CB -0.100 31.592 31.700 -0.014 0.000 0.788 124 S N -1.324 114.381 115.700 0.008 0.000 2.603 124 S HA 0.105 4.575 4.470 0.000 0.000 0.220 124 S C 0.713 175.320 174.600 0.011 0.000 0.967 124 S CA -0.299 57.908 58.200 0.011 0.000 0.920 124 S CB -0.945 62.265 63.200 0.017 0.000 0.773 124 S HN 0.034 nan 8.310 nan 0.000 0.529 125 L N 1.407 122.636 121.223 0.011 0.000 2.295 125 L HA 0.582 4.922 4.340 0.000 0.000 0.285 125 L C 1.520 178.397 176.870 0.013 0.000 1.035 125 L CA -0.693 54.155 54.840 0.013 0.000 0.806 125 L CB 1.324 43.393 42.059 0.017 0.000 1.214 125 L HN 0.280 nan 8.230 nan 0.000 0.426 126 G N 2.007 110.817 108.800 0.017 0.000 2.587 126 G HA2 -0.073 3.887 3.960 0.000 0.000 0.197 126 G HA3 -0.073 3.887 3.960 0.000 0.000 0.197 126 G C 1.054 175.965 174.900 0.019 0.000 1.540 126 G CA 0.474 45.585 45.100 0.017 0.000 0.910 126 G HN 0.793 nan 8.290 nan 0.000 0.437 127 G N -0.232 108.584 108.800 0.027 0.000 3.318 127 G HA2 0.285 4.245 3.960 0.000 0.000 0.230 127 G HA3 0.285 4.245 3.960 0.000 0.000 0.230 127 G C 0.291 175.208 174.900 0.029 0.000 1.317 127 G CA 0.068 45.186 45.100 0.030 0.000 1.197 127 G HN 0.536 nan 8.290 nan 0.000 0.514 128 V N 0.442 120.370 119.914 0.023 0.000 2.425 128 V HA 0.181 4.301 4.120 0.000 0.000 0.276 128 V C 1.103 177.204 176.094 0.011 0.000 1.017 128 V CA 0.075 62.388 62.300 0.022 0.000 1.062 128 V CB 0.394 32.232 31.823 0.026 0.000 0.997 128 V HN 0.479 nan 8.190 nan 0.000 0.476 129 K N 4.959 125.366 120.400 0.012 0.000 2.128 129 K HA 0.219 4.539 4.320 0.000 0.000 0.202 129 K C 0.383 176.969 176.600 -0.023 0.000 1.050 129 K CA 0.566 56.853 56.287 0.000 0.000 0.966 129 K CB 0.222 32.727 32.500 0.007 0.000 0.759 129 K HN 0.472 nan 8.250 nan 0.000 0.454 130 K N -0.132 120.255 120.400 -0.023 0.000 2.508 130 K HA 0.547 4.867 4.320 0.000 0.000 0.260 130 K C -1.624 174.915 176.600 -0.103 0.000 0.949 130 K CA -0.555 55.664 56.287 -0.113 0.000 0.834 130 K CB 2.505 34.930 32.500 -0.124 0.000 1.365 130 K HN 0.038 nan 8.250 nan 0.000 0.437 131 A N 2.070 124.753 122.820 -0.229 0.000 2.414 131 A HA 0.803 5.123 4.320 0.000 0.000 0.306 131 A C -1.818 175.673 177.584 -0.156 0.000 1.054 131 A CA -0.548 51.489 52.037 0.000 0.000 0.724 131 A CB 0.929 20.063 19.000 0.223 0.000 1.267 131 A HN 0.589 nan 8.150 nan 0.000 0.418 132 Y N -0.149 120.262 120.300 0.184 0.000 2.576 132 Y HA 0.718 5.268 4.550 0.000 0.000 0.346 132 Y C 0.373 176.237 175.900 -0.060 0.000 1.018 132 Y CA -0.349 57.825 58.100 0.123 0.000 1.050 132 Y CB 2.561 41.081 38.460 0.100 0.000 1.280 132 Y HN 0.980 nan 8.280 nan 0.000 0.474 133 A N 1.858 124.777 122.820 0.165 0.000 2.401 133 A HA 0.806 5.126 4.320 0.000 0.000 0.310 133 A C -1.398 176.242 177.584 0.094 0.000 1.075 133 A CA -0.740 51.264 52.037 -0.055 0.000 0.746 133 A CB 0.829 19.743 19.000 -0.144 0.000 1.277 133 A HN 0.700 nan 8.150 nan 0.000 0.425 134 I N 2.379 122.939 120.570 -0.018 0.000 2.304 134 I HA 0.540 4.710 4.170 0.000 0.000 0.291 134 I C 1.114 177.211 176.117 -0.034 0.000 1.018 134 I CA 1.194 62.459 61.300 -0.060 0.000 1.260 134 I CB 0.928 38.800 38.000 -0.213 0.000 1.390 134 I HN 1.121 nan 8.210 nan 0.000 0.475 135 G N 5.579 114.381 108.800 0.003 0.000 2.130 135 G HA2 -0.134 3.826 3.960 0.000 0.000 0.222 135 G HA3 -0.134 3.826 3.960 0.000 0.000 0.222 135 G C -0.926 174.001 174.900 0.046 0.000 1.694 135 G CA 0.020 45.127 45.100 0.011 0.000 1.432 135 G HN 0.670 nan 8.290 nan 0.000 0.476 136 D N 0.233 120.669 120.400 0.061 0.000 2.599 136 D HA 0.495 5.135 4.640 0.000 0.000 0.252 136 D C 0.461 176.833 176.300 0.120 0.000 1.232 136 D CA 0.046 54.097 54.000 0.084 0.000 0.819 136 D CB 1.107 41.944 40.800 0.062 0.000 1.401 136 D HN 1.187 nan 8.370 nan 0.000 0.429 137 G N 0.219 109.099 108.800 0.133 0.000 3.455 137 G HA2 0.247 4.207 3.960 0.000 0.000 0.250 137 G HA3 0.247 4.207 3.960 0.000 0.000 0.250 137 G C 0.343 175.334 174.900 0.152 0.000 1.071 137 G CA -0.399 44.808 45.100 0.179 0.000 1.812 137 G HN 0.452 nan 8.290 nan 0.000 0.643 138 S N 0.215 116.011 115.700 0.160 0.000 2.498 138 S HA 0.639 5.109 4.470 0.000 0.000 0.314 138 S C 0.895 175.567 174.600 0.119 0.000 1.141 138 S CA -0.073 58.194 58.200 0.112 0.000 1.087 138 S CB 0.917 64.170 63.200 0.089 0.000 1.178 138 S HN 1.502 nan 8.310 nan 0.000 0.533 139 G N 4.105 112.908 108.800 0.004 0.000 2.295 139 G HA2 -0.008 3.952 3.960 0.000 0.000 0.195 139 G HA3 -0.008 3.952 3.960 0.000 0.000 0.195 139 G C -2.602 172.127 174.900 -0.286 0.000 1.269 139 G CA -0.426 44.583 45.100 -0.151 0.000 1.170 139 G HN 0.441 nan 8.290 nan 0.000 0.511 140 P HA 0.240 nan 4.420 nan 0.000 0.234 140 P C 0.228 177.253 177.300 -0.459 0.000 1.167 140 P CA 0.603 63.389 63.100 -0.524 0.000 0.763 140 P CB -0.136 31.208 31.700 -0.593 0.000 0.835 141 F N 0.081 120.008 119.950 -0.039 0.000 2.379 141 F HA 0.536 5.063 4.527 0.000 0.000 0.332 141 F C 1.217 176.977 175.800 -0.068 0.000 1.096 141 F CA -1.580 56.386 58.000 -0.058 0.000 1.105 141 F CB 0.541 39.547 39.000 0.010 0.000 1.189 141 F HN -0.200 nan 8.300 nan 0.000 0.515 142 A N 3.163 126.008 122.820 0.040 0.000 2.287 142 A HA 0.580 4.900 4.320 0.000 0.000 0.273 142 A C -2.426 175.279 177.584 0.202 0.000 1.091 142 A CA -1.631 50.424 52.037 0.029 0.000 0.817 142 A CB -0.189 18.722 19.000 -0.149 0.000 1.069 142 A HN 0.466 nan 8.150 nan 0.000 0.492 143 P HA 0.115 nan 4.420 nan 0.000 0.277 143 P C 0.372 177.884 177.300 0.354 0.000 1.240 143 P CA -0.237 63.010 63.100 0.245 0.000 0.798 143 P CB 0.472 32.267 31.700 0.159 0.000 0.979 144 F N 3.421 123.463 119.950 0.153 0.000 2.202 144 F HA -0.233 4.294 4.527 0.000 0.000 0.301 144 F C 2.075 177.829 175.800 -0.076 0.000 1.082 144 F CA 1.823 59.827 58.000 0.008 0.000 1.313 144 F CB -0.297 38.668 39.000 -0.058 0.000 1.024 144 F HN 0.295 nan 8.300 nan 0.000 0.495 145 K N -0.922 119.546 120.400 0.113 0.000 2.280 145 K HA -0.166 4.155 4.320 0.000 0.000 0.202 145 K C 1.183 177.750 176.600 -0.055 0.000 1.047 145 K CA 1.652 57.950 56.287 0.018 0.000 0.942 145 K CB -0.487 32.054 32.500 0.068 0.000 0.739 145 K HN 0.192 nan 8.250 nan 0.000 0.457 146 D N 1.057 121.461 120.400 0.007 0.000 2.269 146 D HA -0.081 4.559 4.640 0.000 0.000 0.208 146 D C 1.632 177.918 176.300 -0.023 0.000 0.963 146 D CA 0.378 54.415 54.000 0.061 0.000 0.864 146 D CB -0.019 40.903 40.800 0.204 0.000 0.936 146 D HN 0.115 nan 8.370 nan 0.000 0.505 147 L N 0.886 121.888 121.223 -0.368 0.000 2.017 147 L HA 0.079 4.420 4.340 0.000 0.000 0.208 147 L C 0.767 177.413 176.870 -0.372 0.000 1.073 147 L CA 0.840 55.294 54.840 -0.644 0.000 0.745 147 L CB -0.936 40.276 42.059 -1.411 0.000 0.894 147 L HN -0.101 nan 8.230 nan 0.000 0.432 148 A N -0.444 122.173 122.820 -0.339 0.000 2.531 148 A HA 0.391 4.711 4.320 0.000 0.000 0.236 148 A C 0.349 177.861 177.584 -0.119 0.000 1.062 148 A CA 0.720 52.630 52.037 -0.211 0.000 0.760 148 A CB -0.144 18.757 19.000 -0.165 0.000 0.995 148 A HN 0.440 nan 8.150 nan 0.000 0.501 149 S N -0.089 115.559 115.700 -0.088 0.000 2.568 149 S HA 0.484 4.954 4.470 0.000 0.000 0.293 149 S C -0.168 174.418 174.600 -0.023 0.000 1.089 149 S CA -0.703 57.472 58.200 -0.041 0.000 0.945 149 S CB 1.392 64.579 63.200 -0.022 0.000 1.077 149 S HN 0.608 nan 8.310 nan 0.000 0.485 150 D N 1.596 121.991 120.400 -0.008 0.000 2.360 150 D HA 0.118 4.758 4.640 0.000 0.000 0.210 150 D C 0.030 176.341 176.300 0.017 0.000 1.047 150 D CA 0.456 54.458 54.000 0.002 0.000 0.854 150 D CB 0.107 40.908 40.800 0.001 0.000 0.936 150 D HN 0.539 nan 8.370 nan 0.000 0.514 151 T N 4.388 118.956 114.554 0.023 0.000 2.831 151 T HA 0.079 4.429 4.350 0.000 0.000 0.291 151 T C -2.281 172.455 174.700 0.060 0.000 0.981 151 T CA -0.892 61.229 62.100 0.035 0.000 1.174 151 T CB 0.829 69.719 68.868 0.036 0.000 0.929 151 T HN 0.057 nan 8.240 nan 0.000 0.532 152 P HA 0.018 nan 4.420 nan 0.000 0.262 152 P C -0.337 177.033 177.300 0.117 0.000 1.182 152 P CA -0.377 62.770 63.100 0.078 0.000 0.761 152 P CB 0.250 31.976 31.700 0.043 0.000 0.795 153 F N 3.245 123.194 119.950 -0.001 0.000 2.472 153 F HA 0.279 4.806 4.527 0.000 0.000 0.364 153 F C 0.312 176.120 175.800 0.014 0.000 1.090 153 F CA 0.083 58.086 58.000 0.005 0.000 1.188 153 F CB 0.547 39.549 39.000 0.004 0.000 1.105 153 F HN 0.150 nan 8.300 nan 0.000 0.536 154 S N 5.508 120.829 115.700 -0.632 0.000 2.596 154 S HA 0.749 5.219 4.470 0.000 0.000 0.318 154 S C -0.509 173.576 174.600 -0.858 0.000 1.097 154 S CA -0.646 57.185 58.200 -0.616 0.000 1.080 154 S CB 0.380 63.426 63.200 -0.257 0.000 0.991 154 S HN 0.995 nan 8.310 nan 0.000 0.471 155 A N 6.701 129.002 122.820 -0.865 0.000 2.454 155 A HA 0.583 4.903 4.320 0.000 0.000 0.260 155 A C -1.836 175.678 177.584 -0.118 0.000 1.106 155 A CA -0.957 50.790 52.037 -0.484 0.000 0.780 155 A CB -0.382 18.527 19.000 -0.151 0.000 1.044 155 A HN 0.697 nan 8.150 nan 0.000 0.498 156 P HA 0.220 nan 4.420 nan 0.000 0.274 156 P C -0.420 176.997 177.300 0.195 0.000 1.260 156 P CA -0.319 62.860 63.100 0.133 0.000 0.793 156 P CB 0.450 32.265 31.700 0.191 0.000 1.048 157 E N 0.367 120.655 120.200 0.148 0.000 2.229 157 E HA 0.471 4.821 4.350 0.000 0.000 0.283 157 E C -1.036 175.705 176.600 0.235 0.000 1.030 157 E CA -0.272 56.182 56.400 0.089 0.000 0.836 157 E CB -0.399 29.325 29.700 0.041 0.000 1.068 157 E HN 0.365 nan 8.360 nan 0.000 0.401 158 F N 1.268 121.230 119.950 0.020 0.000 2.741 158 F HA 0.803 5.330 4.527 0.000 0.000 0.311 158 F C -0.277 175.532 175.800 0.015 0.000 1.149 158 F CA -0.917 57.099 58.000 0.027 0.000 0.930 158 F CB 0.797 39.824 39.000 0.044 0.000 1.312 158 F HN 0.431 nan 8.300 nan 0.000 0.450 159 G N -0.413 108.482 108.800 0.158 0.000 2.644 159 G HA2 0.579 4.539 3.960 0.000 0.000 0.307 159 G HA3 0.579 4.539 3.960 0.000 0.000 0.307 159 G C 0.146 175.133 174.900 0.145 0.000 1.250 159 G CA -0.698 44.422 45.100 0.034 0.000 0.996 159 G HN 1.246 nan 8.290 nan 0.000 0.489 160 A N -0.372 122.479 122.820 0.052 0.000 2.067 160 A HA 0.259 4.579 4.320 0.000 0.000 0.219 160 A C 2.403 180.024 177.584 0.062 0.000 1.158 160 A CA 2.197 54.270 52.037 0.059 0.000 0.661 160 A CB -0.409 18.597 19.000 0.010 0.000 0.801 160 A HN 1.302 nan 8.150 nan 0.000 0.452 161 A N -0.366 122.488 122.820 0.057 0.000 2.208 161 A HA 0.140 4.460 4.320 0.000 0.000 0.209 161 A C 0.236 177.866 177.584 0.076 0.000 1.161 161 A CA 0.173 52.237 52.037 0.045 0.000 0.782 161 A CB -0.214 18.798 19.000 0.020 0.000 0.816 161 A HN 0.398 nan 8.150 nan 0.000 0.477 162 D N 0.502 120.975 120.400 0.121 0.000 2.362 162 D HA 0.382 5.022 4.640 0.000 0.000 0.242 162 D C 0.846 177.222 176.300 0.128 0.000 1.132 162 D CA 0.617 54.696 54.000 0.132 0.000 0.907 162 D CB 0.726 41.633 40.800 0.179 0.000 1.195 162 D HN 0.223 nan 8.370 nan 0.000 0.429 163 G N 0.303 109.172 108.800 0.115 0.000 2.391 163 G HA2 0.082 4.042 3.960 0.000 0.000 0.234 163 G HA3 0.082 4.042 3.960 0.000 0.000 0.234 163 G C -0.039 174.944 174.900 0.139 0.000 1.284 163 G CA -0.109 45.055 45.100 0.107 0.000 0.873 163 G HN 0.464 nan 8.290 nan 0.000 0.549 164 F N 1.751 121.680 119.950 -0.035 0.000 2.658 164 F HA 0.485 5.012 4.527 0.000 0.000 0.293 164 F C 0.200 175.961 175.800 -0.066 0.000 0.986 164 F CA -0.040 57.929 58.000 -0.051 0.000 1.182 164 F CB 0.610 39.599 39.000 -0.018 0.000 0.965 164 F HN 0.497 nan 8.300 nan 0.000 0.659 165 V N 2.270 121.989 119.914 -0.325 0.000 2.851 165 V HA 0.475 4.595 4.120 0.000 0.000 0.307 165 V C -1.256 174.695 176.094 -0.239 0.000 1.129 165 V CA -0.742 61.300 62.300 -0.429 0.000 0.932 165 V CB 2.299 33.821 31.823 -0.502 0.000 1.024 165 V HN 0.066 nan 8.190 nan 0.000 0.426 166 I N 7.178 127.583 120.570 -0.275 0.000 2.330 166 I HA 0.491 4.661 4.170 0.000 0.000 0.289 166 I C -0.449 175.583 176.117 -0.142 0.000 1.001 166 I CA -0.292 60.861 61.300 -0.244 0.000 1.193 166 I CB 1.477 39.219 38.000 -0.431 0.000 1.345 166 I HN 0.409 nan 8.210 nan 0.000 0.461 167 I N 6.076 126.588 120.570 -0.098 0.000 2.354 167 I HA 0.256 4.426 4.170 0.000 0.000 0.286 167 I C -0.432 175.667 176.117 -0.031 0.000 1.007 167 I CA -0.600 60.682 61.300 -0.031 0.000 1.167 167 I CB 0.725 38.703 38.000 -0.037 0.000 1.320 167 I HN 0.518 nan 8.210 nan 0.000 0.458 168 H N 3.788 122.868 119.070 0.016 0.000 2.620 168 H HA 0.379 4.935 4.556 0.000 0.000 0.313 168 H C -0.020 175.330 175.328 0.036 0.000 1.075 168 H CA 0.060 56.140 56.048 0.054 0.000 1.397 168 H CB 1.016 30.805 29.762 0.045 0.000 1.446 168 H HN 0.531 nan 8.280 nan 0.000 0.493 169 T N 0.364 115.006 114.554 0.146 0.000 2.881 169 T HA 0.664 5.014 4.350 0.000 0.000 0.290 169 T C 0.000 174.753 174.700 0.087 0.000 1.000 169 T CA -1.206 60.948 62.100 0.090 0.000 0.978 169 T CB 1.564 70.458 68.868 0.044 0.000 0.997 169 T HN 0.687 nan 8.240 nan 0.000 0.443 170 A N 2.276 125.131 122.820 0.059 0.000 2.522 170 A HA 0.641 4.961 4.320 0.000 0.000 0.256 170 A C 0.852 178.444 177.584 0.015 0.000 1.086 170 A CA -0.193 51.863 52.037 0.032 0.000 0.763 170 A CB -0.699 18.307 19.000 0.010 0.000 1.024 170 A HN 1.375 nan 8.150 nan 0.000 0.502 175 R N 0.562 120.971 120.500 -0.151 0.000 2.694 175 R HA 0.459 4.799 4.340 0.000 0.000 0.268 175 R C -2.197 174.041 176.300 -0.104 0.000 1.061 175 R CA -0.684 55.264 56.100 -0.253 0.000 1.133 175 R CB 0.365 30.463 30.300 -0.336 0.000 1.020 175 R HN 0.244 nan 8.270 nan 0.000 0.475 176 P HA 0.105 nan 4.420 nan 0.000 0.271 176 P C -1.193 176.340 177.300 0.388 0.000 1.216 176 P CA 0.059 63.279 63.100 0.202 0.000 0.771 176 P CB 0.683 32.550 31.700 0.280 0.000 0.864 177 R N 2.043 122.701 120.500 0.263 0.000 2.393 177 R HA 0.578 4.918 4.340 0.000 0.000 0.315 177 R C -0.089 176.272 176.300 0.101 0.000 0.952 177 R CA -0.609 55.596 56.100 0.174 0.000 0.842 177 R CB 1.041 31.294 30.300 -0.077 0.000 1.163 177 R HN 0.642 nan 8.270 nan 0.000 0.450 178 G N 2.323 111.081 108.800 -0.069 0.000 2.349 178 G HA2 0.446 4.406 3.960 0.000 0.000 0.281 178 G HA3 0.446 4.406 3.960 0.000 0.000 0.281 178 G C -0.541 174.439 174.900 0.133 0.000 1.182 178 G CA -0.402 44.431 45.100 -0.444 0.000 0.899 178 G HN 0.662 nan 8.290 nan 0.000 0.455 179 A N 3.033 125.933 122.820 0.133 0.000 2.269 179 A HA 0.551 4.871 4.320 0.000 0.000 0.302 179 A C -0.254 177.451 177.584 0.202 0.000 1.266 179 A CA -0.533 51.683 52.037 0.298 0.000 0.894 179 A CB 0.867 19.947 19.000 0.133 0.000 1.147 179 A HN 0.811 nan 8.150 nan 0.000 0.537 180 L N 4.514 125.877 121.223 0.234 0.000 2.265 180 L HA 0.620 4.960 4.340 0.000 0.000 0.288 180 L C -0.660 176.294 176.870 0.141 0.000 1.058 180 L CA 0.108 55.014 54.840 0.111 0.000 0.809 180 L CB 0.244 42.389 42.059 0.143 0.000 1.179 180 L HN 0.580 nan 8.230 nan 0.000 0.429 181 I N 3.980 124.618 120.570 0.112 0.000 2.509 181 I HA 0.440 4.610 4.170 0.000 0.000 0.293 181 I C 0.193 176.400 176.117 0.151 0.000 1.020 181 I CA -0.546 60.839 61.300 0.142 0.000 1.088 181 I CB 2.176 40.251 38.000 0.126 0.000 1.267 181 I HN 0.724 nan 8.210 nan 0.000 0.430 182 S N 4.058 119.839 115.700 0.134 0.000 2.669 182 S HA 0.287 4.757 4.470 0.000 0.000 0.270 182 S C 0.651 175.333 174.600 0.136 0.000 1.225 182 S CA -0.460 57.825 58.200 0.140 0.000 0.991 182 S CB 1.593 64.840 63.200 0.078 0.000 0.987 182 S HN 0.707 nan 8.310 nan 0.000 0.552 183 Q N 0.860 120.703 119.800 0.071 0.000 2.084 183 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 183 Q C 2.262 178.214 176.000 -0.079 0.000 0.978 183 Q CA 1.620 57.348 55.803 -0.125 0.000 0.844 183 Q CB -0.884 27.728 28.738 -0.210 0.000 0.898 183 Q HN 0.978 nan 8.270 nan 0.000 0.426 184 G N 0.736 109.514 108.800 -0.037 0.000 2.418 184 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 184 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 184 G C 0.993 175.843 174.900 -0.083 0.000 1.158 184 G CA 0.963 46.027 45.100 -0.060 0.000 0.771 184 G HN 0.352 nan 8.290 nan 0.000 0.545 185 N N 0.073 118.747 118.700 -0.044 0.000 2.021 185 N HA -0.142 4.598 4.740 0.000 0.000 0.198 185 N C 2.213 177.691 175.510 -0.054 0.000 1.041 185 N CA 1.430 54.457 53.050 -0.039 0.000 0.862 185 N CB -0.241 38.259 38.487 0.022 0.000 1.048 185 N HN 0.255 nan 8.380 nan 0.000 0.427 186 L N 0.665 121.873 121.223 -0.026 0.000 2.017 186 L HA -0.156 4.184 4.340 0.000 0.000 0.208 186 L C 2.257 179.085 176.870 -0.070 0.000 1.073 186 L CA 0.882 55.703 54.840 -0.032 0.000 0.745 186 L CB -0.523 41.545 42.059 0.014 0.000 0.894 186 L HN 0.242 nan 8.230 nan 0.000 0.432 187 L N -0.439 120.734 121.223 -0.083 0.000 2.012 187 L HA -0.263 4.077 4.340 0.000 0.000 0.210 187 L C 2.536 179.332 176.870 -0.123 0.000 1.073 187 L CA 1.451 56.243 54.840 -0.081 0.000 0.748 187 L CB -0.344 41.687 42.059 -0.047 0.000 0.891 187 L HN 0.239 nan 8.230 nan 0.000 0.431 188 I N -0.532 119.921 120.570 -0.194 0.000 2.286 188 I HA -0.247 3.923 4.170 0.000 0.000 0.245 188 I C 2.664 178.649 176.117 -0.219 0.000 1.104 188 I CA 1.149 62.245 61.300 -0.340 0.000 1.397 188 I CB -0.034 37.599 38.000 -0.611 0.000 1.072 188 I HN 0.189 nan 8.210 nan 0.000 0.417 189 A N 0.051 122.787 122.820 -0.140 0.000 1.883 189 A HA -0.306 4.014 4.320 0.000 0.000 0.217 189 A C 2.156 179.682 177.584 -0.097 0.000 1.186 189 A CA 2.044 54.034 52.037 -0.078 0.000 0.624 189 A CB -0.724 18.227 19.000 -0.081 0.000 0.822 189 A HN 0.611 nan 8.150 nan 0.000 0.444 190 Q N 0.048 119.779 119.800 -0.116 0.000 2.378 190 Q HA -0.058 4.282 4.340 0.000 0.000 0.205 190 Q C 2.191 178.119 176.000 -0.120 0.000 0.954 190 Q CA 1.133 56.848 55.803 -0.147 0.000 0.901 190 Q CB -0.149 28.517 28.738 -0.120 0.000 0.981 190 Q HN 0.862 nan 8.270 nan 0.000 0.483 191 S N -0.488 115.176 115.700 -0.060 0.000 2.442 191 S HA -0.112 4.358 4.470 0.000 0.000 0.236 191 S C 1.894 176.504 174.600 0.017 0.000 1.007 191 S CA 1.272 59.467 58.200 -0.008 0.000 0.965 191 S CB -0.121 63.100 63.200 0.036 0.000 0.773 191 S HN 0.144 nan 8.310 nan 0.000 0.504 192 S N 1.347 117.061 115.700 0.022 0.000 2.414 192 S HA 0.178 4.649 4.470 0.000 0.000 0.227 192 S C 1.599 176.090 174.600 -0.182 0.000 1.022 192 S CA 0.681 58.882 58.200 0.002 0.000 0.958 192 S CB -0.413 62.827 63.200 0.068 0.000 0.797 192 S HN 0.404 nan 8.310 nan 0.000 0.493 193 L N 1.956 122.975 121.223 -0.340 0.000 2.044 193 L HA 0.031 4.371 4.340 0.000 0.000 0.205 193 L C 2.185 178.835 176.870 -0.367 0.000 1.075 193 L CA 1.433 55.916 54.840 -0.596 0.000 0.747 193 L CB -0.841 40.783 42.059 -0.725 0.000 0.903 193 L HN 0.094 nan 8.230 nan 0.000 0.435 194 V N 0.090 119.891 119.914 -0.189 0.000 2.278 194 V HA -0.378 3.742 4.120 0.000 0.000 0.251 194 V C 2.374 178.451 176.094 -0.028 0.000 1.062 194 V CA 2.208 64.468 62.300 -0.067 0.000 1.038 194 V CB -0.801 30.996 31.823 -0.043 0.000 0.646 194 V HN 0.572 nan 8.190 nan 0.000 0.447 195 D N 0.005 120.382 120.400 -0.038 0.000 2.084 195 D HA -0.130 4.510 4.640 0.000 0.000 0.194 195 D C 2.126 178.443 176.300 0.028 0.000 0.990 195 D CA 1.642 55.641 54.000 -0.002 0.000 0.826 195 D CB -0.275 40.521 40.800 -0.007 0.000 0.971 195 D HN 0.356 nan 8.370 nan 0.000 0.453 196 A N -0.388 122.420 122.820 -0.020 0.000 1.940 196 A HA -0.137 4.183 4.320 0.000 0.000 0.219 196 A C 1.579 179.221 177.584 0.098 0.000 1.176 196 A CA 1.161 53.211 52.037 0.022 0.000 0.631 196 A CB -0.922 18.031 19.000 -0.077 0.000 0.814 196 A HN 0.457 nan 8.150 nan 0.000 0.446 197 W N -0.288 120.898 121.300 -0.190 0.000 3.316 197 W HA 0.300 4.960 4.660 0.000 0.000 0.327 197 W C 0.348 176.834 176.519 -0.056 0.000 1.232 197 W CA -0.341 56.901 57.345 -0.172 0.000 1.805 197 W CB -0.476 28.848 29.460 -0.226 0.000 1.090 197 W HN 0.432 nan 8.180 nan 0.000 0.654 198 R N -0.038 120.563 120.500 0.169 0.000 3.405 198 R HA -0.223 4.117 4.340 0.000 0.000 0.258 198 R C -0.090 176.256 176.300 0.077 0.000 1.030 198 R CA 0.247 56.408 56.100 0.101 0.000 0.691 198 R CB -2.683 27.673 30.300 0.093 0.000 1.093 198 R HN 0.127 nan 8.270 nan 0.000 0.448 199 L N 0.938 122.209 121.223 0.080 0.000 2.453 199 L HA 0.177 4.517 4.340 0.000 0.000 0.272 199 L C 1.469 178.338 176.870 -0.002 0.000 1.182 199 L CA 0.581 55.450 54.840 0.048 0.000 0.858 199 L CB 0.671 42.765 42.059 0.058 0.000 1.120 199 L HN 0.370 nan 8.230 nan 0.000 0.474 200 T N -2.198 112.333 114.554 -0.037 0.000 2.742 200 T HA 0.213 4.563 4.350 0.000 0.000 0.282 200 T C 0.768 175.360 174.700 -0.180 0.000 1.025 200 T CA -0.718 61.330 62.100 -0.088 0.000 1.020 200 T CB 1.425 70.256 68.868 -0.062 0.000 1.317 200 T HN 0.651 nan 8.240 nan 0.000 0.538 201 E N 0.258 120.258 120.200 -0.333 0.000 2.401 201 E HA -0.056 4.294 4.350 0.000 0.000 0.199 201 E C 1.723 178.163 176.600 -0.266 0.000 1.023 201 E CA 1.220 57.312 56.400 -0.515 0.000 0.859 201 E CB -0.594 28.427 29.700 -1.132 0.000 0.780 201 E HN 0.719 nan 8.360 nan 0.000 0.523 202 A N 1.129 123.852 122.820 -0.162 0.000 2.169 202 A HA -0.013 4.307 4.320 0.000 0.000 0.212 202 A C 0.838 178.378 177.584 -0.074 0.000 1.153 202 A CA 0.135 52.116 52.037 -0.093 0.000 0.756 202 A CB -0.039 18.927 19.000 -0.057 0.000 0.813 202 A HN 0.118 nan 8.150 nan 0.000 0.471 203 D N -0.434 119.918 120.400 -0.079 0.000 2.344 203 D HA 0.410 5.050 4.640 0.000 0.000 0.244 203 D C -0.885 175.378 176.300 -0.062 0.000 1.134 203 D CA 0.473 54.440 54.000 -0.056 0.000 0.930 203 D CB 1.704 42.483 40.800 -0.035 0.000 1.175 203 D HN -0.032 nan 8.370 nan 0.000 0.437 204 V N 2.364 122.250 119.914 -0.048 0.000 2.612 204 V HA 0.165 4.285 4.120 0.000 0.000 0.301 204 V C 0.057 176.130 176.094 -0.035 0.000 1.059 204 V CA -0.960 61.310 62.300 -0.049 0.000 0.886 204 V CB 1.881 33.687 31.823 -0.028 0.000 1.007 204 V HN 0.489 nan 8.190 nan 0.000 0.426 205 N N 3.821 122.501 118.700 -0.033 0.000 2.473 205 N HA 0.429 5.169 4.740 0.000 0.000 0.291 205 N C -1.171 174.333 175.510 -0.010 0.000 1.083 205 N CA -0.638 52.406 53.050 -0.011 0.000 0.951 205 N CB 1.945 40.440 38.487 0.013 0.000 1.164 205 N HN 0.559 nan 8.380 nan 0.000 0.480 206 L N 3.465 124.685 121.223 -0.005 0.000 2.272 206 L HA 0.430 4.770 4.340 0.000 0.000 0.284 206 L C 0.329 177.200 176.870 0.003 0.000 1.045 206 L CA -0.347 54.498 54.840 0.009 0.000 0.842 206 L CB 0.404 42.480 42.059 0.028 0.000 1.224 206 L HN 0.646 nan 8.230 nan 0.000 0.430 207 G N 5.863 114.671 108.800 0.013 0.000 2.741 207 G HA2 0.314 4.274 3.960 0.000 0.000 0.301 207 G HA3 0.314 4.274 3.960 0.000 0.000 0.301 207 G C 0.651 175.555 174.900 0.007 0.000 0.834 207 G CA -0.320 44.784 45.100 0.007 0.000 1.683 207 G HN 0.847 nan 8.290 nan 0.000 0.506 208 M N 1.729 121.314 119.600 -0.025 0.000 2.514 208 M HA 0.381 4.861 4.480 0.000 0.000 0.258 208 M C 0.546 176.803 176.300 -0.071 0.000 1.159 208 M CA 0.208 55.501 55.300 -0.011 0.000 1.116 208 M CB 0.065 32.641 32.600 -0.041 0.000 1.333 208 M HN 0.109 nan 8.290 nan 0.000 0.487 209 L N 2.481 123.628 121.223 -0.128 0.000 2.418 209 L HA 0.396 4.736 4.340 0.000 0.000 0.265 209 L C -2.195 174.578 176.870 -0.161 0.000 1.143 209 L CA -2.054 52.686 54.840 -0.167 0.000 0.809 209 L CB -0.006 41.926 42.059 -0.213 0.000 1.124 209 L HN -0.140 nan 8.230 nan 0.000 0.456 210 P HA 0.085 nan 4.420 nan 0.000 0.271 210 P C 0.501 177.571 177.300 -0.384 0.000 1.216 210 P CA -0.206 62.652 63.100 -0.402 0.000 0.776 210 P CB 0.573 31.625 31.700 -1.080 0.000 0.881 211 L N 1.818 122.937 121.223 -0.174 0.000 2.456 211 L HA -0.104 4.236 4.340 0.000 0.000 0.224 211 L C 1.809 178.658 176.870 -0.034 0.000 1.148 211 L CA 0.988 55.786 54.840 -0.070 0.000 0.825 211 L CB -0.838 41.219 42.059 -0.004 0.000 0.937 211 L HN 0.436 nan 8.230 nan 0.000 0.450 212 F N -2.404 117.551 119.950 0.009 0.000 2.558 212 F HA 0.060 4.588 4.527 0.000 0.000 0.298 212 F C 1.423 177.221 175.800 -0.004 0.000 1.119 212 F CA 0.007 57.987 58.000 -0.032 0.000 1.451 212 F CB -0.936 38.003 39.000 -0.102 0.000 1.091 212 F HN -0.008 nan 8.300 nan 0.000 0.563 213 H N 1.034 119.913 119.070 -0.318 0.000 2.511 213 H HA 0.192 4.748 4.556 0.000 0.000 0.346 213 H C 1.261 176.557 175.328 -0.053 0.000 1.128 213 H CA 0.175 56.138 56.048 -0.142 0.000 1.342 213 H CB 2.183 31.767 29.762 -0.297 0.000 1.470 213 H HN 0.077 nan 8.280 nan 0.000 0.546 214 V N 3.881 123.644 119.914 -0.251 0.000 2.332 214 V HA -0.262 3.858 4.120 0.000 0.000 0.248 214 V C 1.839 177.978 176.094 0.074 0.000 1.055 214 V CA 2.747 65.001 62.300 -0.078 0.000 1.038 214 V CB -0.436 31.298 31.823 -0.149 0.000 0.651 214 V HN 0.912 nan 8.190 nan 0.000 0.450 215 T N -0.245 114.487 114.554 0.296 0.000 2.777 215 T HA -0.045 4.305 4.350 0.000 0.000 0.266 215 T C 1.723 176.461 174.700 0.062 0.000 1.040 215 T CA 1.322 63.528 62.100 0.177 0.000 1.141 215 T CB -0.737 68.268 68.868 0.229 0.000 0.868 215 T HN 0.645 nan 8.240 nan 0.000 0.444 216 G N 1.593 110.440 108.800 0.078 0.000 2.414 216 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 216 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 216 G C 1.515 176.422 174.900 0.012 0.000 1.188 216 G CA 0.697 45.790 45.100 -0.013 0.000 0.783 216 G HN 0.394 nan 8.290 nan 0.000 0.537 217 L N 1.672 122.913 121.223 0.030 0.000 2.012 217 L HA 0.116 4.456 4.340 0.000 0.000 0.210 217 L C 2.790 179.698 176.870 0.063 0.000 1.073 217 L CA 2.482 57.355 54.840 0.055 0.000 0.748 217 L CB -1.025 41.071 42.059 0.062 0.000 0.891 217 L HN 0.180 nan 8.230 nan 0.000 0.431 218 G N -0.421 108.400 108.800 0.035 0.000 2.418 218 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 218 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 218 G C 1.542 176.431 174.900 -0.019 0.000 1.158 218 G CA 0.779 45.880 45.100 0.002 0.000 0.771 218 G HN 0.334 nan 8.290 nan 0.000 0.545 219 L N 0.452 121.663 121.223 -0.020 0.000 2.046 219 L HA -0.030 4.310 4.340 0.000 0.000 0.208 219 L C 2.795 179.681 176.870 0.026 0.000 1.077 219 L CA 1.961 56.793 54.840 -0.013 0.000 0.747 219 L CB -0.859 41.197 42.059 -0.005 0.000 0.896 219 L HN 0.421 nan 8.230 nan 0.000 0.432 220 M N -0.699 118.936 119.600 0.059 0.000 2.065 220 M HA -0.255 4.225 4.480 0.000 0.000 0.259 220 M C 2.259 178.631 176.300 0.119 0.000 1.069 220 M CA 1.896 57.268 55.300 0.121 0.000 1.110 220 M CB -0.145 32.559 32.600 0.174 0.000 1.328 220 M HN 0.158 nan 8.290 nan 0.000 0.405 221 L N -0.150 121.138 121.223 0.108 0.000 2.083 221 L HA -0.176 4.164 4.340 0.000 0.000 0.209 221 L C 2.407 179.301 176.870 0.039 0.000 1.083 221 L CA 1.641 56.541 54.840 0.101 0.000 0.752 221 L CB -1.122 40.995 42.059 0.097 0.000 0.899 221 L HN 0.395 nan 8.230 nan 0.000 0.433 222 T N 0.260 114.815 114.554 0.001 0.000 2.665 222 T HA -0.191 4.159 4.350 0.000 0.000 0.268 222 T C 1.938 176.626 174.700 -0.019 0.000 1.035 222 T CA 1.127 63.205 62.100 -0.036 0.000 1.151 222 T CB -0.141 68.675 68.868 -0.087 0.000 0.862 222 T HN 0.091 nan 8.240 nan 0.000 0.438 223 L N 0.882 122.100 121.223 -0.008 0.000 2.093 223 L HA -0.032 4.308 4.340 0.000 0.000 0.208 223 L C 2.636 179.478 176.870 -0.046 0.000 1.085 223 L CA 1.597 56.419 54.840 -0.029 0.000 0.755 223 L CB -1.177 40.856 42.059 -0.045 0.000 0.904 223 L HN 0.395 nan 8.230 nan 0.000 0.435 224 Q N -0.062 119.725 119.800 -0.022 0.000 2.084 224 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 224 Q C 2.200 178.216 176.000 0.027 0.000 0.978 224 Q CA 1.949 57.760 55.803 0.013 0.000 0.844 224 Q CB 0.065 28.860 28.738 0.094 0.000 0.898 224 Q HN 0.657 nan 8.270 nan 0.000 0.426 225 Q N -1.137 118.678 119.800 0.025 0.000 2.291 225 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 225 Q C 1.578 177.591 176.000 0.022 0.000 0.970 225 Q CA 1.224 57.046 55.803 0.031 0.000 0.876 225 Q CB -0.187 28.567 28.738 0.027 0.000 0.935 225 Q HN 0.318 nan 8.270 nan 0.000 0.455 226 A N 0.866 123.675 122.820 -0.019 0.000 2.169 226 A HA 0.339 4.659 4.320 0.000 0.000 0.212 226 A C 1.749 179.239 177.584 -0.157 0.000 1.153 226 A CA 0.733 52.738 52.037 -0.053 0.000 0.756 226 A CB -0.464 18.501 19.000 -0.059 0.000 0.813 226 A HN 0.743 nan 8.150 nan 0.000 0.471 227 G N -2.047 106.653 108.800 -0.166 0.000 2.143 227 G HA2 -0.069 3.891 3.960 0.000 0.000 0.249 227 G HA3 -0.069 3.891 3.960 0.000 0.000 0.249 227 G C 0.786 175.518 174.900 -0.279 0.000 0.981 227 G CA 0.533 45.395 45.100 -0.397 0.000 0.665 227 G HN 1.282 nan 8.290 nan 0.000 0.528 228 G N -0.496 108.208 108.800 -0.160 0.000 2.509 228 G HA2 0.846 4.806 3.960 0.000 0.000 0.269 228 G HA3 0.846 4.806 3.960 0.000 0.000 0.269 228 G C 0.171 174.993 174.900 -0.130 0.000 1.416 228 G CA 0.258 45.281 45.100 -0.128 0.000 1.052 228 G HN 1.608 nan 8.290 nan 0.000 0.542 229 A N -1.359 121.352 122.820 -0.182 0.000 2.413 229 A HA 0.768 5.088 4.320 0.000 0.000 0.307 229 A C -0.373 177.075 177.584 -0.227 0.000 1.087 229 A CA -0.441 51.421 52.037 -0.292 0.000 0.750 229 A CB 1.722 20.576 19.000 -0.244 0.000 1.296 229 A HN 0.701 nan 8.150 nan 0.000 0.423 230 S N -0.045 115.497 115.700 -0.264 0.000 2.482 230 S HA 0.544 5.014 4.470 0.000 0.000 0.303 230 S C -0.560 174.021 174.600 -0.033 0.000 1.091 230 S CA -0.466 57.694 58.200 -0.065 0.000 1.057 230 S CB 1.579 64.832 63.200 0.089 0.000 1.031 230 S HN 0.637 nan 8.310 nan 0.000 0.485 231 V N 4.290 124.171 119.914 -0.055 0.000 2.385 231 V HA 0.400 4.520 4.120 0.000 0.000 0.269 231 V C -0.434 175.660 176.094 -0.001 0.000 1.043 231 V CA -0.312 61.933 62.300 -0.091 0.000 0.906 231 V CB 0.269 32.002 31.823 -0.150 0.000 0.995 231 V HN 0.693 nan 8.190 nan 0.000 0.467 232 I N 4.540 125.123 120.570 0.021 0.000 2.378 232 I HA 0.732 4.902 4.170 0.000 0.000 0.291 232 I C 0.359 176.488 176.117 0.020 0.000 0.992 232 I CA 0.124 61.443 61.300 0.031 0.000 1.154 232 I CB 1.752 39.769 38.000 0.029 0.000 1.315 232 I HN 0.709 nan 8.210 nan 0.000 0.448 233 A N 4.192 127.035 122.820 0.037 0.000 2.384 233 A HA 0.847 5.167 4.320 0.000 0.000 0.312 233 A C 0.701 178.314 177.584 0.048 0.000 1.113 233 A CA -0.078 51.984 52.037 0.042 0.000 0.779 233 A CB 1.400 20.437 19.000 0.061 0.000 1.307 233 A HN 0.793 nan 8.150 nan 0.000 0.436 234 A N 0.393 123.234 122.820 0.035 0.000 1.929 234 A HA 0.210 4.530 4.320 0.000 0.000 0.216 234 A C 0.977 178.602 177.584 0.068 0.000 1.176 234 A CA 1.268 53.325 52.037 0.035 0.000 0.628 234 A CB -0.078 18.922 19.000 0.000 0.000 0.816 234 A HN 0.514 nan 8.150 nan 0.000 0.444 235 K N -1.571 118.875 120.400 0.076 0.000 2.385 235 K HA 0.454 4.774 4.320 0.000 0.000 0.248 235 K C -1.591 175.106 176.600 0.162 0.000 0.955 235 K CA -0.880 55.475 56.287 0.114 0.000 0.816 235 K CB 1.503 34.043 32.500 0.066 0.000 1.250 235 K HN 0.133 nan 8.250 nan 0.000 0.434 236 F N 2.057 122.032 119.950 0.043 0.000 2.424 236 F HA 0.247 4.774 4.527 0.000 0.000 0.356 236 F C -0.269 175.549 175.800 0.030 0.000 1.110 236 F CA -0.751 57.269 58.000 0.034 0.000 1.161 236 F CB 0.562 39.584 39.000 0.037 0.000 1.115 236 F HN 0.419 nan 8.300 nan 0.000 0.507 237 D N 8.171 128.212 120.400 -0.599 0.000 2.696 237 D HA 0.417 5.057 4.640 0.000 0.000 0.251 237 D C -2.223 173.597 176.300 -0.800 0.000 1.188 237 D CA -2.246 51.351 54.000 -0.673 0.000 0.876 237 D CB 2.329 42.965 40.800 -0.273 0.000 1.334 237 D HN 0.161 nan 8.370 nan 0.000 0.540 238 P HA -0.161 nan 4.420 nan 0.000 0.215 238 P C 0.953 178.158 177.300 -0.160 0.000 1.157 238 P CA 1.636 64.488 63.100 -0.413 0.000 0.874 238 P CB 0.200 31.774 31.700 -0.209 0.000 0.790 239 A N -0.784 121.948 122.820 -0.148 0.000 1.929 239 A HA -0.202 4.118 4.320 0.000 0.000 0.216 239 A C 2.402 179.950 177.584 -0.060 0.000 1.176 239 A CA 1.588 53.580 52.037 -0.075 0.000 0.628 239 A CB -1.293 17.668 19.000 -0.065 0.000 0.816 239 A HN 0.100 nan 8.150 nan 0.000 0.444 240 Q N 0.146 119.894 119.800 -0.086 0.000 2.119 240 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 240 Q C 2.013 178.010 176.000 -0.004 0.000 0.972 240 Q CA 1.935 57.711 55.803 -0.044 0.000 0.847 240 Q CB -0.650 28.057 28.738 -0.052 0.000 0.903 240 Q HN 0.546 nan 8.270 nan 0.000 0.433 241 A N 0.404 123.220 122.820 -0.007 0.000 1.865 241 A HA -0.109 4.211 4.320 0.000 0.000 0.217 241 A C 2.321 179.947 177.584 0.070 0.000 1.191 241 A CA 2.181 54.266 52.037 0.080 0.000 0.623 241 A CB -1.346 17.764 19.000 0.184 0.000 0.826 241 A HN 0.516 nan 8.150 nan 0.000 0.444 242 A N -0.379 122.469 122.820 0.046 0.000 1.908 242 A HA -0.210 4.110 4.320 0.000 0.000 0.218 242 A C 2.267 179.866 177.584 0.024 0.000 1.181 242 A CA 1.699 53.760 52.037 0.041 0.000 0.627 242 A CB -0.498 18.520 19.000 0.029 0.000 0.818 242 A HN 0.574 nan 8.150 nan 0.000 0.445 243 R N -0.529 119.977 120.500 0.010 0.000 2.075 243 R HA -0.101 4.239 4.340 0.000 0.000 0.232 243 R C 1.633 177.927 176.300 -0.009 0.000 1.126 243 R CA 1.365 57.460 56.100 -0.008 0.000 0.963 243 R CB -0.443 29.848 30.300 -0.016 0.000 0.858 243 R HN 0.483 nan 8.270 nan 0.000 0.435 244 D N 0.866 121.291 120.400 0.042 0.000 2.123 244 D HA -0.143 4.497 4.640 0.000 0.000 0.196 244 D C 1.934 178.304 176.300 0.118 0.000 0.992 244 D CA 1.122 55.199 54.000 0.129 0.000 0.833 244 D CB -0.179 40.737 40.800 0.193 0.000 0.954 244 D HN 0.210 nan 8.370 nan 0.000 0.455 245 I N 0.869 121.487 120.570 0.079 0.000 2.163 245 I HA -0.256 3.914 4.170 0.000 0.000 0.243 245 I C 2.501 178.638 176.117 0.033 0.000 1.085 245 I CA 1.223 62.561 61.300 0.063 0.000 1.347 245 I CB -0.152 37.883 38.000 0.060 0.000 1.044 245 I HN 0.009 nan 8.210 nan 0.000 0.408 246 E N 1.063 121.267 120.200 0.007 0.000 2.046 246 E HA -0.189 4.161 4.350 0.000 0.000 0.190 246 E C 2.272 178.837 176.600 -0.059 0.000 0.982 246 E CA 1.149 57.538 56.400 -0.018 0.000 0.800 246 E CB -0.040 29.648 29.700 -0.020 0.000 0.756 246 E HN 0.442 nan 8.360 nan 0.000 0.449 247 A N 0.668 123.414 122.820 -0.125 0.000 1.902 247 A HA -0.162 4.158 4.320 0.000 0.000 0.217 247 A C 1.717 179.114 177.584 -0.312 0.000 1.181 247 A CA 1.516 53.392 52.037 -0.267 0.000 0.623 247 A CB -0.591 18.151 19.000 -0.430 0.000 0.818 247 A HN 0.402 nan 8.150 nan 0.000 0.443 248 H N -0.883 118.186 119.070 -0.003 0.000 2.551 248 H HA 0.133 4.689 4.556 0.000 0.000 0.271 248 H C -0.241 175.079 175.328 -0.013 0.000 0.984 248 H CA 0.460 56.502 56.048 -0.009 0.000 1.164 248 H CB 0.368 30.126 29.762 -0.008 0.000 1.437 248 H HN 0.304 nan 8.280 nan 0.000 0.550 249 K N 0.725 121.162 120.400 0.062 0.000 3.148 249 K HA -0.125 4.195 4.320 0.000 0.000 0.267 249 K C -0.237 176.383 176.600 0.035 0.000 0.996 249 K CA 0.108 56.415 56.287 0.034 0.000 0.737 249 K CB -2.325 30.185 32.500 0.017 0.000 1.308 249 K HN 0.078 nan 8.250 nan 0.000 0.470 250 V N 1.437 121.380 119.914 0.049 0.000 2.584 250 V HA -0.103 4.017 4.120 0.000 0.000 0.303 250 V C 2.156 178.246 176.094 -0.006 0.000 1.035 250 V CA 1.507 63.822 62.300 0.025 0.000 1.172 250 V CB 0.930 32.775 31.823 0.036 0.000 0.896 250 V HN 0.668 nan 8.190 nan 0.000 0.486 251 T N 1.450 115.983 114.554 -0.035 0.000 3.023 251 T HA 0.244 4.594 4.350 0.000 0.000 0.249 251 T C 0.273 174.886 174.700 -0.144 0.000 1.050 251 T CA 0.639 62.698 62.100 -0.068 0.000 1.088 251 T CB 0.493 69.322 68.868 -0.065 0.000 0.946 251 T HN 0.791 nan 8.240 nan 0.000 0.480 252 V N -0.058 119.764 119.914 -0.155 0.000 3.007 252 V HA 0.917 5.037 4.120 0.000 0.000 0.311 252 V C -1.092 174.909 176.094 -0.155 0.000 1.120 252 V CA -1.502 60.625 62.300 -0.289 0.000 0.980 252 V CB 1.979 33.566 31.823 -0.393 0.000 1.033 252 V HN 0.680 nan 8.190 nan 0.000 0.429 253 M N 2.198 121.691 119.600 -0.179 0.000 2.643 253 M HA 0.971 5.451 4.480 0.000 0.000 0.276 253 M C -1.092 175.171 176.300 -0.061 0.000 1.200 253 M CA -0.529 54.723 55.300 -0.080 0.000 0.863 253 M CB 1.767 34.312 32.600 -0.092 0.000 1.711 253 M HN 1.415 nan 8.290 nan 0.000 0.492 254 A N 1.230 123.999 122.820 -0.086 0.000 2.337 254 A HA 0.959 5.280 4.320 0.000 0.000 0.331 254 A C -1.075 176.303 177.584 -0.343 0.000 1.137 254 A CA -0.368 51.555 52.037 -0.191 0.000 0.807 254 A CB 1.597 20.477 19.000 -0.199 0.000 1.250 254 A HN 0.873 nan 8.150 nan 0.000 0.468 255 E N 0.982 120.890 120.200 -0.487 0.000 2.363 255 E HA 0.501 4.851 4.350 0.000 0.000 0.281 255 E C -2.219 174.018 176.600 -0.605 0.000 0.953 255 E CA -0.378 55.742 56.400 -0.467 0.000 0.778 255 E CB 1.239 30.789 29.700 -0.250 0.000 1.220 255 E HN 0.356 nan 8.360 nan 0.000 0.431 256 F N 1.198 121.061 119.950 -0.144 0.000 2.495 256 F HA 0.605 5.132 4.527 0.000 0.000 0.327 256 F C 0.830 176.576 175.800 -0.089 0.000 1.103 256 F CA -0.526 57.418 58.000 -0.093 0.000 0.949 256 F CB 1.875 40.803 39.000 -0.119 0.000 1.142 256 F HN 0.577 nan 8.300 nan 0.000 0.457 257 A N 3.883 126.793 122.820 0.150 0.000 2.587 257 A HA 0.221 4.541 4.320 0.000 0.000 0.235 257 A C -1.578 176.048 177.584 0.071 0.000 1.044 257 A CA -0.542 51.541 52.037 0.077 0.000 0.754 257 A CB -0.550 18.492 19.000 0.069 0.000 0.968 257 A HN 0.622 nan 8.150 nan 0.000 0.509 258 P HA 0.173 nan 4.420 nan 0.000 0.263 258 P C 0.975 178.316 177.300 0.067 0.000 1.448 258 P CA -0.003 63.133 63.100 0.060 0.000 0.983 258 P CB 0.193 31.938 31.700 0.075 0.000 1.481 259 M N -0.430 119.168 119.600 -0.003 0.000 2.088 259 M HA -0.195 4.285 4.480 0.000 0.000 0.256 259 M C 1.887 178.223 176.300 0.060 0.000 1.071 259 M CA 1.830 57.086 55.300 -0.073 0.000 1.097 259 M CB -0.952 31.337 32.600 -0.520 0.000 1.315 259 M HN 0.014 nan 8.290 nan 0.000 0.406 260 L N 0.404 121.622 121.223 -0.008 0.000 2.056 260 L HA -0.006 4.335 4.340 0.000 0.000 0.207 260 L C 2.378 179.279 176.870 0.050 0.000 1.078 260 L CA 2.101 56.940 54.840 -0.001 0.000 0.749 260 L CB -1.260 40.752 42.059 -0.078 0.000 0.901 260 L HN 0.282 nan 8.230 nan 0.000 0.433 261 G N -0.711 108.116 108.800 0.045 0.000 2.446 261 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 261 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 261 G C 1.399 176.348 174.900 0.081 0.000 1.168 261 G CA 1.180 46.313 45.100 0.055 0.000 0.771 261 G HN 0.596 nan 8.290 nan 0.000 0.551 262 N N 0.061 118.831 118.700 0.117 0.000 2.244 262 N HA 0.015 4.755 4.740 0.000 0.000 0.183 262 N C 2.147 177.731 175.510 0.123 0.000 1.016 262 N CA 0.551 53.679 53.050 0.130 0.000 0.866 262 N CB -0.101 38.499 38.487 0.189 0.000 0.980 262 N HN 0.313 nan 8.380 nan 0.000 0.430 263 I N 0.475 121.145 120.570 0.167 0.000 2.252 263 I HA -0.208 3.962 4.170 0.000 0.000 0.245 263 I C 1.696 177.872 176.117 0.099 0.000 1.102 263 I CA 0.660 62.042 61.300 0.136 0.000 1.385 263 I CB -0.049 38.050 38.000 0.164 0.000 1.064 263 I HN 0.145 nan 8.210 nan 0.000 0.414 264 L N 0.419 121.704 121.223 0.103 0.000 2.131 264 L HA -0.221 4.119 4.340 0.000 0.000 0.210 264 L C 2.028 178.936 176.870 0.063 0.000 1.092 264 L CA 1.803 56.700 54.840 0.096 0.000 0.759 264 L CB -1.162 40.961 42.059 0.107 0.000 0.903 264 L HN 0.231 nan 8.230 nan 0.000 0.435 265 D N -0.984 119.449 120.400 0.055 0.000 2.097 265 D HA -0.192 4.448 4.640 0.000 0.000 0.195 265 D C 2.084 178.401 176.300 0.028 0.000 0.989 265 D CA 1.022 55.045 54.000 0.038 0.000 0.827 265 D CB 0.085 40.907 40.800 0.036 0.000 0.966 265 D HN 0.244 nan 8.370 nan 0.000 0.456 266 Q N -0.480 119.337 119.800 0.028 0.000 2.425 266 Q HA 0.299 4.639 4.340 0.000 0.000 0.204 266 Q C -0.401 175.608 176.000 0.016 0.000 0.933 266 Q CA -0.008 55.802 55.803 0.013 0.000 0.939 266 Q CB 0.614 29.349 28.738 -0.005 0.000 1.044 266 Q HN 0.145 nan 8.270 nan 0.000 0.513 267 A N -0.174 122.664 122.820 0.030 0.000 2.317 267 A HA 0.798 5.118 4.320 0.000 0.000 0.327 267 A C -0.582 177.017 177.584 0.026 0.000 1.178 267 A CA -0.488 51.568 52.037 0.031 0.000 0.817 267 A CB 0.872 19.903 19.000 0.052 0.000 1.189 267 A HN 0.227 nan 8.150 nan 0.000 0.489 268 A N 3.610 126.440 122.820 0.017 0.000 2.409 268 A HA 0.570 4.890 4.320 0.000 0.000 0.262 268 A C -1.486 176.107 177.584 0.014 0.000 1.113 268 A CA -1.278 50.765 52.037 0.011 0.000 0.790 268 A CB -0.186 18.817 19.000 0.004 0.000 1.046 268 A HN 0.574 nan 8.150 nan 0.000 0.496 269 P HA -0.252 nan 4.420 nan 0.000 0.217 269 P C 1.515 178.815 177.300 0.000 0.000 1.148 269 P CA 2.324 65.425 63.100 0.003 0.000 0.834 269 P CB 0.194 31.887 31.700 -0.012 0.000 0.783 270 A N -0.723 122.096 122.820 -0.001 0.000 2.015 270 A HA -0.212 4.108 4.320 0.000 0.000 0.219 270 A C 2.151 179.736 177.584 0.001 0.000 1.163 270 A CA 1.248 53.282 52.037 -0.003 0.000 0.646 270 A CB -1.010 17.987 19.000 -0.006 0.000 0.806 270 A HN 0.234 nan 8.150 nan 0.000 0.448 271 Q N -0.546 119.259 119.800 0.007 0.000 2.224 271 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 271 Q C 1.178 177.191 176.000 0.023 0.000 0.970 271 Q CA 0.873 56.683 55.803 0.011 0.000 0.865 271 Q CB -0.164 28.582 28.738 0.014 0.000 0.922 271 Q HN 0.665 nan 8.270 nan 0.000 0.445 272 L N -0.372 120.871 121.223 0.033 0.000 2.628 272 L HA 0.240 4.580 4.340 0.000 0.000 0.229 272 L C 1.896 178.788 176.870 0.036 0.000 1.137 272 L CA -0.224 54.648 54.840 0.055 0.000 0.909 272 L CB -0.164 41.950 42.059 0.091 0.000 1.137 272 L HN 0.102 nan 8.230 nan 0.000 0.470 273 A N 0.764 123.593 122.820 0.014 0.000 2.024 273 A HA -0.202 4.118 4.320 0.000 0.000 0.220 273 A C 2.488 180.073 177.584 0.002 0.000 1.164 273 A CA 2.039 54.076 52.037 -0.000 0.000 0.643 273 A CB -0.356 18.641 19.000 -0.006 0.000 0.806 273 A HN 0.525 nan 8.150 nan 0.000 0.451 274 S N -0.656 115.049 115.700 0.009 0.000 2.489 274 S HA 0.189 4.659 4.470 0.000 0.000 0.228 274 S C 0.681 175.283 174.600 0.004 0.000 0.995 274 S CA -0.230 57.972 58.200 0.004 0.000 0.934 274 S CB -0.648 62.555 63.200 0.005 0.000 0.771 274 S HN 0.399 nan 8.310 nan 0.000 0.522 275 L N 1.937 123.176 121.223 0.026 0.000 2.540 275 L HA 0.189 4.529 4.340 0.000 0.000 0.276 275 L C 1.723 178.605 176.870 0.020 0.000 1.212 275 L CA 0.079 54.942 54.840 0.039 0.000 0.893 275 L CB 0.426 42.572 42.059 0.143 0.000 1.138 275 L HN 0.314 nan 8.230 nan 0.000 0.491 276 R N 2.431 122.909 120.500 -0.036 0.000 2.320 276 R HA 0.354 4.694 4.340 0.000 0.000 0.193 276 R C -0.203 176.048 176.300 -0.081 0.000 0.885 276 R CA 0.503 56.573 56.100 -0.050 0.000 1.085 276 R CB 0.749 31.001 30.300 -0.080 0.000 1.253 276 R HN 0.706 nan 8.270 nan 0.000 0.636 277 A N 1.041 123.681 122.820 -0.301 0.000 2.427 277 A HA 0.634 4.954 4.320 0.000 0.000 0.298 277 A C -1.466 175.751 177.584 -0.612 0.000 1.036 277 A CA -0.526 51.182 52.037 -0.547 0.000 0.701 277 A CB 2.122 20.180 19.000 -1.569 0.000 1.250 277 A HN 0.017 nan 8.150 nan 0.000 0.412 278 V N 0.981 120.739 119.914 -0.259 0.000 2.789 278 V HA 0.885 5.005 4.120 0.000 0.000 0.311 278 V C 0.118 175.964 176.094 -0.413 0.000 1.073 278 V CA -0.274 61.831 62.300 -0.326 0.000 0.921 278 V CB 2.167 33.726 31.823 -0.439 0.000 1.009 278 V HN 1.105 nan 8.190 nan 0.000 0.426 279 T N 1.271 115.625 114.554 -0.334 0.000 2.812 279 T HA 0.902 5.252 4.350 0.000 0.000 0.294 279 T C -0.228 174.309 174.700 -0.271 0.000 1.159 279 T CA 0.565 62.425 62.100 -0.399 0.000 1.008 279 T CB 1.768 70.797 68.868 0.270 0.000 1.289 279 T HN 1.759 nan 8.240 nan 0.000 0.514 280 G N 0.408 109.165 108.800 -0.072 0.000 2.260 280 G HA2 0.164 4.124 3.960 0.000 0.000 0.250 280 G HA3 0.164 4.124 3.960 0.000 0.000 0.250 280 G C -2.015 173.054 174.900 0.281 0.000 1.340 280 G CA -0.608 44.489 45.100 -0.005 0.000 1.056 280 G HN 0.845 nan 8.290 nan 0.000 0.471 281 L N 1.351 122.784 121.223 0.350 0.000 2.298 281 L HA 0.713 5.053 4.340 0.000 0.000 0.284 281 L C -0.826 176.198 176.870 0.258 0.000 1.013 281 L CA -0.667 54.386 54.840 0.356 0.000 0.824 281 L CB 1.633 43.917 42.059 0.375 0.000 1.221 281 L HN 0.574 nan 8.230 nan 0.000 0.418 282 D N 0.488 120.988 120.400 0.167 0.000 2.599 282 D HA 0.244 4.884 4.640 0.000 0.000 0.252 282 D C -0.703 175.565 176.300 -0.054 0.000 1.232 282 D CA -0.225 53.782 54.000 0.011 0.000 0.819 282 D CB 2.528 43.251 40.800 -0.128 0.000 1.401 282 D HN 0.467 nan 8.370 nan 0.000 0.429 283 T N -0.769 113.742 114.554 -0.071 0.000 2.913 283 T HA 0.320 4.670 4.350 0.000 0.000 0.297 283 T C -1.802 172.810 174.700 -0.147 0.000 1.029 283 T CA -0.990 61.077 62.100 -0.055 0.000 1.104 283 T CB 1.375 70.227 68.868 -0.026 0.000 0.964 283 T HN 0.060 nan 8.240 nan 0.000 0.532 284 P HA -0.174 nan 4.420 nan 0.000 0.216 284 P C 1.490 178.715 177.300 -0.126 0.000 1.154 284 P CA 1.225 64.281 63.100 -0.073 0.000 0.865 284 P CB 0.097 31.862 31.700 0.107 0.000 0.789 285 E N -0.932 119.226 120.200 -0.069 0.000 2.023 285 E HA -0.178 4.172 4.350 0.000 0.000 0.196 285 E C 1.659 178.205 176.600 -0.090 0.000 1.003 285 E CA 2.072 58.439 56.400 -0.056 0.000 0.809 285 E CB -0.466 29.219 29.700 -0.025 0.000 0.755 285 E HN 0.159 nan 8.360 nan 0.000 0.449 286 T N 1.202 115.687 114.554 -0.114 0.000 2.788 286 T HA -0.118 4.232 4.350 0.000 0.000 0.268 286 T C 1.955 176.547 174.700 -0.180 0.000 1.044 286 T CA 1.287 63.319 62.100 -0.113 0.000 1.139 286 T CB -0.196 68.608 68.868 -0.107 0.000 0.867 286 T HN 0.176 nan 8.240 nan 0.000 0.454 287 I N 0.912 121.243 120.570 -0.398 0.000 2.179 287 I HA -0.164 4.006 4.170 0.000 0.000 0.242 287 I C 2.636 178.576 176.117 -0.294 0.000 1.088 287 I CA 1.438 62.372 61.300 -0.610 0.000 1.357 287 I CB -0.331 36.908 38.000 -1.269 0.000 1.051 287 I HN 0.271 nan 8.210 nan 0.000 0.409 288 E N 0.298 120.349 120.200 -0.249 0.000 2.072 288 E HA -0.230 4.120 4.350 0.000 0.000 0.191 288 E C 2.274 178.841 176.600 -0.054 0.000 0.985 288 E CA 0.751 57.088 56.400 -0.105 0.000 0.801 288 E CB -0.100 29.572 29.700 -0.047 0.000 0.750 288 E HN 0.301 nan 8.360 nan 0.000 0.452 289 R N 0.381 120.857 120.500 -0.040 0.000 2.080 289 R HA -0.210 4.130 4.340 0.000 0.000 0.236 289 R C 2.272 178.584 176.300 0.020 0.000 1.137 289 R CA 1.689 57.785 56.100 -0.007 0.000 0.943 289 R CB -0.434 29.870 30.300 0.007 0.000 0.846 289 R HN 0.207 nan 8.270 nan 0.000 0.431 290 F N 1.962 121.865 119.950 -0.079 0.000 2.095 290 F HA -0.176 4.351 4.527 0.000 0.000 0.298 290 F C 1.857 177.645 175.800 -0.020 0.000 1.104 290 F CA 1.895 59.872 58.000 -0.039 0.000 1.232 290 F CB -0.216 38.769 39.000 -0.025 0.000 0.987 290 F HN 0.118 nan 8.300 nan 0.000 0.475 291 E N 0.221 120.270 120.200 -0.252 0.000 2.150 291 E HA -0.132 4.218 4.350 0.000 0.000 0.193 291 E C 2.386 178.838 176.600 -0.246 0.000 0.985 291 E CA 0.769 56.972 56.400 -0.329 0.000 0.814 291 E CB -0.368 29.279 29.700 -0.089 0.000 0.752 291 E HN 0.534 nan 8.360 nan 0.000 0.466 292 A N 1.140 123.867 122.820 -0.155 0.000 1.858 292 A HA -0.170 4.150 4.320 0.000 0.000 0.216 292 A C 2.414 179.920 177.584 -0.131 0.000 1.190 292 A CA 1.896 53.867 52.037 -0.110 0.000 0.617 292 A CB -0.908 18.054 19.000 -0.063 0.000 0.827 292 A HN 0.160 nan 8.150 nan 0.000 0.443 293 T N -1.183 113.284 114.554 -0.146 0.000 2.746 293 T HA -0.117 4.233 4.350 0.000 0.000 0.267 293 T C 0.683 175.274 174.700 -0.182 0.000 1.039 293 T CA 1.380 63.405 62.100 -0.126 0.000 1.142 293 T CB -0.454 68.373 68.868 -0.070 0.000 0.866 293 T HN 0.445 nan 8.240 nan 0.000 0.444 294 C N 3.136 122.227 119.300 -0.348 0.000 2.492 294 C HA 0.332 4.793 4.460 0.000 0.000 0.284 294 C C -1.147 173.657 174.990 -0.311 0.000 1.082 294 C CA -1.712 57.099 59.018 -0.346 0.000 1.555 294 C CB 0.853 28.293 27.740 -0.501 0.000 1.798 294 C HN 0.396 nan 8.230 nan 0.000 0.413 295 P HA -0.100 nan 4.420 nan 0.000 0.223 295 P C 0.520 177.760 177.300 -0.099 0.000 1.151 295 P CA 1.395 64.418 63.100 -0.128 0.000 0.787 295 P CB 0.197 31.846 31.700 -0.085 0.000 0.788 296 N N -0.599 118.046 118.700 -0.092 0.000 2.336 296 N HA 0.217 4.957 4.740 0.000 0.000 0.189 296 N C 0.442 175.928 175.510 -0.039 0.000 1.113 296 N CA -0.319 52.700 53.050 -0.052 0.000 0.858 296 N CB 0.183 38.649 38.487 -0.035 0.000 0.970 296 N HN 0.130 nan 8.380 nan 0.000 0.471 297 A N 0.200 122.972 122.820 -0.081 0.000 2.330 297 A HA 0.698 5.018 4.320 0.000 0.000 0.329 297 A C -0.338 177.273 177.584 0.046 0.000 1.135 297 A CA -0.384 51.650 52.037 -0.006 0.000 0.817 297 A CB 1.087 20.090 19.000 0.005 0.000 1.269 297 A HN 0.015 nan 8.150 nan 0.000 0.469 298 T N 1.255 115.926 114.554 0.194 0.000 2.841 298 T HA 0.447 4.797 4.350 0.000 0.000 0.285 298 T C -0.918 173.998 174.700 0.360 0.000 0.991 298 T CA -0.046 62.159 62.100 0.174 0.000 0.966 298 T CB 0.594 69.493 68.868 0.053 0.000 0.962 298 T HN 0.437 nan 8.240 nan 0.000 0.438 299 F N 2.748 122.838 119.950 0.234 0.000 2.427 299 F HA 0.540 5.067 4.527 0.000 0.000 0.352 299 F C -1.012 174.834 175.800 0.077 0.000 1.100 299 F CA -0.715 57.418 58.000 0.222 0.000 1.191 299 F CB 0.645 39.726 39.000 0.134 0.000 1.128 299 F HN 0.537 nan 8.300 nan 0.000 0.533 300 W N 5.920 127.005 121.300 -0.358 0.000 2.329 300 W HA 0.644 5.304 4.660 0.000 0.000 0.312 300 W C -0.343 176.080 176.519 -0.160 0.000 1.054 300 W CA -0.853 56.325 57.345 -0.278 0.000 1.245 300 W CB 0.997 30.128 29.460 -0.548 0.000 1.255 300 W HN 0.735 nan 8.180 nan 0.000 0.436 301 A N 2.669 125.647 122.820 0.263 0.000 2.462 301 A HA 0.595 4.915 4.320 0.000 0.000 0.243 301 A C 0.105 177.871 177.584 0.304 0.000 1.076 301 A CA 0.406 52.654 52.037 0.351 0.000 0.773 301 A CB 0.552 19.723 19.000 0.284 0.000 1.010 301 A HN 0.512 nan 8.150 nan 0.000 0.493 302 T N 0.923 115.696 114.554 0.366 0.000 2.889 302 T HA 0.547 4.897 4.350 0.000 0.000 0.315 302 T C -1.716 173.200 174.700 0.359 0.000 1.291 302 T CA -0.321 62.035 62.100 0.426 0.000 1.028 302 T CB 0.716 69.884 68.868 0.501 0.000 1.235 302 T HN 1.000 nan 8.240 nan 0.000 0.491 303 F N 2.221 122.278 119.950 0.178 0.000 2.565 303 F HA 0.843 5.370 4.527 0.000 0.000 0.313 303 F C -0.158 175.699 175.800 0.096 0.000 1.091 303 F CA 0.190 58.250 58.000 0.101 0.000 0.915 303 F CB 1.823 40.878 39.000 0.093 0.000 1.208 303 F HN 0.896 nan 8.300 nan 0.000 0.453 304 G N 4.087 112.282 108.800 -1.008 0.000 2.441 304 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 304 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 304 G C -2.370 172.110 174.900 -0.700 0.000 1.393 304 G CA -0.631 43.938 45.100 -0.885 0.000 0.796 304 G HN 0.950 nan 8.290 nan 0.000 0.494 305 Q N -1.687 117.869 119.800 -0.406 0.000 2.685 305 Q HA 0.605 4.946 4.340 0.000 0.000 0.301 305 Q C 0.385 176.265 176.000 -0.200 0.000 0.924 305 Q CA -0.335 55.325 55.803 -0.238 0.000 0.755 305 Q CB 0.975 29.618 28.738 -0.157 0.000 1.470 305 Q HN 0.355 nan 8.270 nan 0.000 0.434 306 S N 0.234 115.820 115.700 -0.189 0.000 2.382 306 S HA -0.174 4.296 4.470 0.000 0.000 0.228 306 S C 1.149 175.580 174.600 -0.281 0.000 1.027 306 S CA 1.999 60.084 58.200 -0.192 0.000 0.991 306 S CB -0.239 62.864 63.200 -0.162 0.000 0.823 306 S HN 0.607 nan 8.310 nan 0.000 0.469 307 E N 0.902 120.816 120.200 -0.477 0.000 2.333 307 E HA -0.071 4.279 4.350 0.000 0.000 0.198 307 E C 1.746 178.016 176.600 -0.551 0.000 1.007 307 E CA 1.308 57.090 56.400 -1.030 0.000 0.845 307 E CB -0.237 28.726 29.700 -1.228 0.000 0.766 307 E HN 0.687 nan 8.360 nan 0.000 0.507 308 T N -3.323 111.077 114.554 -0.257 0.000 3.214 308 T HA 0.229 4.579 4.350 0.000 0.000 0.264 308 T C 0.375 175.022 174.700 -0.089 0.000 1.012 308 T CA -0.044 61.988 62.100 -0.114 0.000 0.901 308 T CB -0.046 68.803 68.868 -0.030 0.000 1.070 308 T HN -0.060 nan 8.240 nan 0.000 0.561 309 S N 0.273 115.917 115.700 -0.094 0.000 3.587 309 S HA -0.009 4.461 4.470 0.000 0.000 0.337 309 S C 1.329 175.877 174.600 -0.087 0.000 1.119 309 S CA 1.002 59.166 58.200 -0.061 0.000 0.976 309 S CB -1.940 61.241 63.200 -0.032 0.000 0.922 309 S HN 1.999 nan 8.310 nan 0.000 0.503 310 G N 0.630 109.359 108.800 -0.117 0.000 2.516 310 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 310 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 310 G C -0.183 174.616 174.900 -0.168 0.000 1.165 310 G CA -0.355 44.666 45.100 -0.132 0.000 1.013 310 G HN 1.603 nan 8.290 nan 0.000 0.590 311 L N -0.792 120.313 121.223 -0.198 0.000 2.540 311 L HA 0.620 4.960 4.340 0.000 0.000 0.276 311 L C 0.906 177.704 176.870 -0.121 0.000 1.212 311 L CA 0.671 55.387 54.840 -0.207 0.000 0.893 311 L CB 0.745 42.559 42.059 -0.408 0.000 1.138 311 L HN 0.507 nan 8.230 nan 0.000 0.491 312 S N 1.177 116.859 115.700 -0.031 0.000 2.691 312 S HA 0.083 4.553 4.470 0.000 0.000 0.241 312 S C 0.740 175.456 174.600 0.193 0.000 1.077 312 S CA 0.509 58.766 58.200 0.095 0.000 0.900 312 S CB 0.418 63.718 63.200 0.167 0.000 0.805 312 S HN 0.942 nan 8.310 nan 0.000 0.529 313 T N -0.700 114.020 114.554 0.277 0.000 2.885 313 T HA 0.771 5.121 4.350 0.000 0.000 0.285 313 T C -0.998 173.967 174.700 0.441 0.000 1.019 313 T CA -0.674 61.623 62.100 0.329 0.000 1.010 313 T CB 1.733 70.801 68.868 0.333 0.000 1.022 313 T HN 0.176 nan 8.240 nan 0.000 0.466 314 F N 0.531 120.597 119.950 0.194 0.000 2.654 314 F HA 0.587 5.114 4.527 0.000 0.000 0.314 314 F C -1.177 174.830 175.800 0.344 0.000 1.116 314 F CA -0.467 57.688 58.000 0.259 0.000 1.017 314 F CB 1.549 40.653 39.000 0.174 0.000 1.285 314 F HN 1.177 nan 8.300 nan 0.000 0.448 315 A N 4.846 127.747 122.820 0.136 0.000 2.597 315 A HA 0.710 5.030 4.320 0.000 0.000 0.292 315 A C -3.204 174.188 177.584 -0.320 0.000 1.057 315 A CA -1.519 50.552 52.037 0.058 0.000 0.674 315 A CB 1.616 20.748 19.000 0.220 0.000 1.278 315 A HN 0.269 nan 8.150 nan 0.000 0.416 316 P HA 0.072 nan 4.420 nan 0.000 0.262 316 P C 0.373 177.518 177.300 -0.259 0.000 1.182 316 P CA 0.428 63.028 63.100 -0.834 0.000 0.761 316 P CB 0.092 31.363 31.700 -0.713 0.000 0.795 317 Y N 6.411 126.598 120.300 -0.188 0.000 2.151 317 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 317 Y C 2.254 178.104 175.900 -0.083 0.000 1.166 317 Y CA 1.904 59.986 58.100 -0.030 0.000 1.163 317 Y CB -0.141 38.394 38.460 0.125 0.000 0.974 317 Y HN 0.321 nan 8.280 nan 0.000 0.511 318 R N -0.425 120.079 120.500 0.007 0.000 2.193 318 R HA -0.132 4.209 4.340 0.000 0.000 0.229 318 R C 1.255 177.455 176.300 -0.167 0.000 1.110 318 R CA 1.696 57.758 56.100 -0.063 0.000 0.988 318 R CB -0.592 29.705 30.300 -0.005 0.000 0.871 318 R HN 0.248 nan 8.270 nan 0.000 0.458 319 D N 0.467 120.752 120.400 -0.191 0.000 2.219 319 D HA -0.079 4.561 4.640 0.000 0.000 0.205 319 D C 0.157 176.222 176.300 -0.392 0.000 0.970 319 D CA 1.152 55.031 54.000 -0.201 0.000 0.851 319 D CB 0.122 40.871 40.800 -0.086 0.000 0.943 319 D HN 0.048 nan 8.370 nan 0.000 0.488 320 R N -0.532 119.677 120.500 -0.484 0.000 3.179 320 R HA 0.251 4.591 4.340 0.000 0.000 0.231 320 R C -2.901 173.085 176.300 -0.524 0.000 1.796 320 R CA -1.513 54.245 56.100 -0.569 0.000 1.233 320 R CB 0.804 30.468 30.300 -1.060 0.000 1.545 320 R HN -0.163 nan 8.270 nan 0.000 0.552 321 P HA 0.068 nan 4.420 nan 0.000 0.265 321 P C -0.425 176.646 177.300 -0.382 0.000 1.187 321 P CA 0.381 62.961 63.100 -0.866 0.000 0.766 321 P CB 0.532 31.927 31.700 -0.509 0.000 0.820 322 K N -1.268 118.956 120.400 -0.294 0.000 3.572 322 K HA -0.187 4.133 4.320 0.000 0.000 0.306 322 K C 0.682 177.280 176.600 -0.004 0.000 1.286 322 K CA 1.390 57.727 56.287 0.083 0.000 1.010 322 K CB -1.912 30.705 32.500 0.196 0.000 1.268 322 K HN 0.698 nan 8.250 nan 0.000 0.438 323 S N -0.255 115.228 115.700 -0.362 0.000 2.641 323 S HA 0.553 5.023 4.470 0.000 0.000 0.261 323 S C 1.032 175.495 174.600 -0.228 0.000 1.257 323 S CA -0.169 57.557 58.200 -0.789 0.000 0.983 323 S CB 1.742 64.315 63.200 -1.046 0.000 0.990 323 S HN 0.336 nan 8.310 nan 0.000 0.572 324 A N 0.022 122.744 122.820 -0.162 0.000 2.430 324 A HA 0.663 4.983 4.320 0.000 0.000 0.243 324 A C 1.223 178.909 177.584 0.170 0.000 1.254 324 A CA 0.253 52.346 52.037 0.093 0.000 0.914 324 A CB -1.341 17.747 19.000 0.148 0.000 0.998 324 A HN 2.243 nan 8.150 nan 0.000 0.515 325 G N -0.329 108.558 108.800 0.144 0.000 2.698 325 G HA2 -0.137 3.823 3.960 0.000 0.000 0.225 325 G HA3 -0.137 3.823 3.960 0.000 0.000 0.225 325 G C -0.479 174.527 174.900 0.177 0.000 1.345 325 G CA -0.551 44.705 45.100 0.259 0.000 0.871 325 G HN 0.592 nan 8.290 nan 0.000 0.540 326 R N 0.564 121.103 120.500 0.065 0.000 2.540 326 R HA 0.509 4.849 4.340 0.000 0.000 0.287 326 R C -2.411 173.973 176.300 0.141 0.000 0.980 326 R CA -1.634 54.442 56.100 -0.040 0.000 0.966 326 R CB 1.272 31.425 30.300 -0.246 0.000 1.106 326 R HN 0.317 nan 8.270 nan 0.000 0.480 327 P HA -0.086 nan 4.420 nan 0.000 0.261 327 P C -0.503 176.886 177.300 0.148 0.000 1.173 327 P CA 0.499 63.711 63.100 0.187 0.000 0.760 327 P CB 0.414 32.209 31.700 0.158 0.000 0.783 328 L N 3.502 124.826 121.223 0.167 0.000 2.453 328 L HA 0.256 4.596 4.340 0.000 0.000 0.261 328 L C 1.088 178.037 176.870 0.131 0.000 1.179 328 L CA -0.492 54.446 54.840 0.163 0.000 0.813 328 L CB -0.005 42.142 42.059 0.146 0.000 1.110 328 L HN 0.281 nan 8.230 nan 0.000 0.466 329 F N 0.707 120.629 119.950 -0.048 0.000 2.626 329 F HA -0.072 4.455 4.527 0.000 0.000 0.354 329 F C 0.077 175.804 175.800 -0.122 0.000 1.168 329 F CA 0.478 58.347 58.000 -0.218 0.000 1.368 329 F CB 0.069 38.824 39.000 -0.407 0.000 1.092 329 F HN 0.512 nan 8.300 nan 0.000 0.612 330 W N 0.668 121.650 121.300 -0.530 0.000 1.628 330 W HA -0.282 4.378 4.660 0.000 0.000 0.245 330 W C 0.200 176.617 176.519 -0.170 0.000 0.995 330 W CA 0.119 57.286 57.345 -0.296 0.000 0.424 330 W CB -1.388 28.031 29.460 -0.068 0.000 2.004 330 W HN 0.319 nan 8.180 nan 0.000 1.271 331 R N 0.747 121.267 120.500 0.034 0.000 2.439 331 R HA 0.571 4.911 4.340 0.000 0.000 0.310 331 R C 0.055 176.390 176.300 0.059 0.000 0.955 331 R CA 0.162 56.316 56.100 0.090 0.000 0.853 331 R CB 1.472 31.854 30.300 0.137 0.000 1.171 331 R HN 0.019 nan 8.270 nan 0.000 0.449 332 T N 0.115 114.728 114.554 0.099 0.000 2.758 332 T HA 0.614 4.964 4.350 0.000 0.000 0.285 332 T C -0.374 174.509 174.700 0.305 0.000 0.981 332 T CA -0.604 61.584 62.100 0.146 0.000 0.965 332 T CB 0.807 69.735 68.868 0.099 0.000 0.927 332 T HN 0.156 nan 8.240 nan 0.000 0.448 333 V N 3.291 123.359 119.914 0.257 0.000 2.555 333 V HA 0.893 5.013 4.120 0.000 0.000 0.302 333 V C 0.375 176.589 176.094 0.200 0.000 1.038 333 V CA -0.764 61.714 62.300 0.298 0.000 0.887 333 V CB 1.084 33.145 31.823 0.396 0.000 0.991 333 V HN 1.308 nan 8.190 nan 0.000 0.434 334 A N 3.727 126.577 122.820 0.049 0.000 2.485 334 A HA 0.953 5.273 4.320 0.000 0.000 0.292 334 A C -1.333 176.247 177.584 -0.007 0.000 1.147 334 A CA -0.692 51.309 52.037 -0.059 0.000 0.750 334 A CB 2.184 20.890 19.000 -0.489 0.000 1.331 334 A HN 0.621 nan 8.150 nan 0.000 0.419 335 V N 1.002 120.937 119.914 0.035 0.000 2.487 335 V HA 0.608 4.728 4.120 0.000 0.000 0.298 335 V C -0.385 175.635 176.094 -0.124 0.000 1.028 335 V CA -0.278 61.994 62.300 -0.046 0.000 0.860 335 V CB 1.437 33.285 31.823 0.042 0.000 0.991 335 V HN 1.221 nan 8.190 nan 0.000 0.427 336 V N 1.649 121.457 119.914 -0.177 0.000 3.001 336 V HA 0.817 4.937 4.120 0.000 0.000 0.314 336 V C -0.356 175.689 176.094 -0.081 0.000 1.099 336 V CA -0.915 61.289 62.300 -0.160 0.000 0.989 336 V CB 2.032 33.702 31.823 -0.254 0.000 1.040 336 V HN 0.816 nan 8.190 nan 0.000 0.434 337 D N 2.325 122.697 120.400 -0.046 0.000 2.398 337 D HA 0.461 5.101 4.640 0.000 0.000 0.264 337 D C 1.253 177.554 176.300 0.002 0.000 1.263 337 D CA 0.122 54.111 54.000 -0.018 0.000 1.037 337 D CB 0.676 41.471 40.800 -0.007 0.000 1.101 337 D HN 0.826 nan 8.370 nan 0.000 0.551 338 A N -0.911 121.916 122.820 0.011 0.000 2.070 338 A HA -0.114 4.206 4.320 0.000 0.000 0.220 338 A C 1.288 178.893 177.584 0.035 0.000 1.159 338 A CA 1.178 53.230 52.037 0.024 0.000 0.656 338 A CB -0.623 18.389 19.000 0.021 0.000 0.800 338 A HN 0.542 nan 8.150 nan 0.000 0.453 339 E N 0.307 120.529 120.200 0.036 0.000 2.499 339 E HA 0.187 4.537 4.350 0.000 0.000 0.207 339 E C -0.627 176.014 176.600 0.069 0.000 1.034 339 E CA -0.114 56.317 56.400 0.051 0.000 1.098 339 E CB 0.144 29.870 29.700 0.043 0.000 1.148 339 E HN 0.343 nan 8.360 nan 0.000 0.447 340 D N 0.426 120.867 120.400 0.068 0.000 2.911 340 D HA -0.225 4.416 4.640 0.000 0.000 0.227 340 D C -0.342 175.979 176.300 0.035 0.000 1.164 340 D CA 0.777 54.816 54.000 0.064 0.000 0.782 340 D CB -0.790 40.128 40.800 0.196 0.000 1.094 340 D HN 0.305 nan 8.370 nan 0.000 0.425 341 R N 0.479 120.989 120.500 0.018 0.000 2.254 341 R HA 0.360 4.700 4.340 0.000 0.000 0.318 341 R C -2.352 173.931 176.300 -0.028 0.000 1.031 341 R CA -1.435 54.676 56.100 0.018 0.000 0.905 341 R CB 0.902 31.216 30.300 0.025 0.000 1.050 341 R HN -0.121 nan 8.270 nan 0.000 0.456 342 P HA 0.003 nan 4.420 nan 0.000 0.267 342 P C -0.587 176.699 177.300 -0.023 0.000 1.205 342 P CA 0.197 63.263 63.100 -0.057 0.000 0.765 342 P CB 0.556 32.242 31.700 -0.023 0.000 0.828 343 L N 5.573 126.784 121.223 -0.020 0.000 2.421 343 L HA 0.449 4.789 4.340 0.000 0.000 0.263 343 L C -1.765 175.117 176.870 0.020 0.000 1.122 343 L CA -2.112 52.729 54.840 0.002 0.000 0.804 343 L CB 0.203 42.263 42.059 0.001 0.000 1.150 343 L HN 0.237 nan 8.230 nan 0.000 0.457 344 P HA 0.216 nan 4.420 nan 0.000 0.274 344 P C -2.543 174.788 177.300 0.053 0.000 1.246 344 P CA -1.278 61.838 63.100 0.026 0.000 0.795 344 P CB -0.340 31.370 31.700 0.017 0.000 1.006 345 P HA 0.034 nan 4.420 nan 0.000 0.261 345 P C 1.007 178.348 177.300 0.067 0.000 1.173 345 P CA 1.598 64.757 63.100 0.098 0.000 0.760 345 P CB -0.123 31.625 31.700 0.079 0.000 0.783 346 G N 2.328 111.172 108.800 0.072 0.000 2.313 346 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 346 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 346 G C -0.013 174.884 174.900 -0.004 0.000 1.023 346 G CA -0.407 44.701 45.100 0.013 0.000 0.626 346 G HN 0.550 nan 8.290 nan 0.000 0.503 347 E N 0.804 121.009 120.200 0.010 0.000 2.313 347 E HA 0.470 4.820 4.350 0.000 0.000 0.276 347 E C 0.226 176.814 176.600 -0.020 0.000 1.031 347 E CA -0.437 55.958 56.400 -0.008 0.000 0.857 347 E CB 2.048 31.746 29.700 -0.003 0.000 1.040 347 E HN 0.168 nan 8.360 nan 0.000 0.408 348 V N 2.875 122.764 119.914 -0.042 0.000 2.555 348 V HA 0.468 4.588 4.120 0.000 0.000 0.286 348 V C 0.759 176.815 176.094 -0.063 0.000 1.044 348 V CA 0.342 62.602 62.300 -0.066 0.000 1.026 348 V CB 0.997 32.773 31.823 -0.078 0.000 0.981 348 V HN 0.850 nan 8.190 nan 0.000 0.480 349 G N 3.429 112.180 108.800 -0.082 0.000 2.682 349 G HA2 0.477 4.437 3.960 0.000 0.000 0.303 349 G HA3 0.477 4.437 3.960 0.000 0.000 0.303 349 G C -1.287 173.553 174.900 -0.099 0.000 1.341 349 G CA -0.604 44.450 45.100 -0.075 0.000 0.784 349 G HN 0.595 nan 8.290 nan 0.000 0.497 350 E N -0.196 119.953 120.200 -0.085 0.000 2.289 350 E HA 0.357 4.707 4.350 0.000 0.000 0.278 350 E C -0.097 176.419 176.600 -0.140 0.000 1.032 350 E CA -0.459 55.891 56.400 -0.084 0.000 0.854 350 E CB 0.677 30.371 29.700 -0.010 0.000 1.046 350 E HN 0.271 nan 8.360 nan 0.000 0.409 351 I N 5.351 125.837 120.570 -0.139 0.000 2.517 351 I HA 0.024 4.194 4.170 0.000 0.000 0.285 351 I C -0.023 176.028 176.117 -0.110 0.000 1.106 351 I CA -0.141 61.078 61.300 -0.135 0.000 1.402 351 I CB 0.370 38.258 38.000 -0.187 0.000 1.399 351 I HN 0.276 nan 8.210 nan 0.000 0.535 352 V N 5.162 124.972 119.914 -0.174 0.000 2.914 352 V HA 0.766 4.886 4.120 0.000 0.000 0.314 352 V C -0.843 175.329 176.094 0.130 0.000 1.084 352 V CA -0.940 61.238 62.300 -0.203 0.000 0.963 352 V CB 2.070 33.491 31.823 -0.669 0.000 1.025 352 V HN 0.566 nan 8.190 nan 0.000 0.432 353 L N 2.413 123.880 121.223 0.407 0.000 2.409 353 L HA 0.838 5.178 4.340 0.000 0.000 0.262 353 L C -0.429 176.738 176.870 0.495 0.000 0.992 353 L CA -0.379 54.759 54.840 0.497 0.000 0.817 353 L CB 2.255 44.562 42.059 0.413 0.000 1.350 353 L HN 0.882 nan 8.230 nan 0.000 0.411 354 R N 2.017 122.695 120.500 0.297 0.000 2.795 354 R HA 0.914 5.255 4.340 0.000 0.000 0.275 354 R C -0.818 175.499 176.300 0.028 0.000 0.981 354 R CA -0.428 55.686 56.100 0.023 0.000 0.917 354 R CB 2.134 32.270 30.300 -0.272 0.000 1.202 354 R HN 1.048 nan 8.270 nan 0.000 0.469 355 G N 1.299 110.082 108.800 -0.028 0.000 2.353 355 G HA2 -0.105 3.855 3.960 0.000 0.000 0.615 355 G HA3 -0.105 3.855 3.960 0.000 0.000 0.615 355 G C -2.466 172.426 174.900 -0.014 0.000 1.280 355 G CA -0.946 44.151 45.100 -0.005 0.000 1.000 355 G HN 0.441 nan 8.290 nan 0.000 0.516 356 P HA 0.067 nan 4.420 nan 0.000 0.245 356 P C 1.455 178.715 177.300 -0.067 0.000 1.212 356 P CA 1.816 64.873 63.100 -0.072 0.000 0.774 356 P CB 0.008 31.617 31.700 -0.150 0.000 0.999 357 T N -3.853 110.690 114.554 -0.019 0.000 3.065 357 T HA 0.099 4.449 4.350 0.000 0.000 0.252 357 T C 0.779 175.487 174.700 0.014 0.000 1.099 357 T CA -0.081 62.013 62.100 -0.009 0.000 1.063 357 T CB -0.740 68.137 68.868 0.014 0.000 0.948 357 T HN -0.203 nan 8.240 nan 0.000 0.506 358 V N 4.702 124.631 119.914 0.024 0.000 2.540 358 V HA 0.227 4.347 4.120 0.000 0.000 0.297 358 V C 0.726 176.904 176.094 0.140 0.000 1.024 358 V CA -1.020 61.311 62.300 0.051 0.000 1.105 358 V CB -0.968 30.867 31.823 0.021 0.000 0.938 358 V HN 0.596 nan 8.190 nan 0.000 0.482 359 F N 3.739 123.617 119.950 -0.121 0.000 2.527 359 F HA 0.267 4.794 4.527 0.000 0.000 0.316 359 F C 1.335 177.168 175.800 0.055 0.000 1.258 359 F CA -0.619 57.346 58.000 -0.057 0.000 1.314 359 F CB 0.439 39.368 39.000 -0.118 0.000 1.200 359 F HN 0.352 nan 8.300 nan 0.000 0.577 360 K N 0.894 121.153 120.400 -0.234 0.000 2.217 360 K HA 0.326 4.646 4.320 0.000 0.000 0.202 360 K C 0.612 176.923 176.600 -0.482 0.000 1.051 360 K CA 0.676 56.815 56.287 -0.247 0.000 0.952 360 K CB -0.255 32.194 32.500 -0.086 0.000 0.736 360 K HN 0.990 nan 8.250 nan 0.000 0.453 361 G N -0.303 107.704 108.800 -1.323 0.000 2.361 361 G HA2 -0.042 3.918 3.960 0.000 0.000 0.331 361 G HA3 -0.042 3.918 3.960 0.000 0.000 0.331 361 G C -1.914 172.528 174.900 -0.763 0.000 1.324 361 G CA -1.093 43.238 45.100 -1.281 0.000 0.984 361 G HN 0.015 nan 8.290 nan 0.000 0.586 362 Y N 0.489 120.698 120.300 -0.152 0.000 2.350 362 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 362 Y C 1.005 176.972 175.900 0.112 0.000 1.006 362 Y CA -0.593 57.578 58.100 0.118 0.000 1.166 362 Y CB 1.015 39.557 38.460 0.137 0.000 1.168 362 Y HN 0.574 nan 8.280 nan 0.000 0.502 363 W N 5.695 127.059 121.300 0.106 0.000 2.343 363 W HA -0.148 4.512 4.660 0.000 0.000 0.337 363 W C 0.091 176.649 176.519 0.064 0.000 1.320 363 W CA 0.441 57.810 57.345 0.040 0.000 1.290 363 W CB 0.366 29.822 29.460 -0.007 0.000 1.206 363 W HN 0.786 nan 8.180 nan 0.000 0.565 364 N N 2.837 121.272 118.700 -0.441 0.000 2.708 364 N HA -0.276 4.465 4.740 0.000 0.000 0.251 364 N C -0.780 174.683 175.510 -0.077 0.000 1.123 364 N CA 1.256 54.128 53.050 -0.296 0.000 0.739 364 N CB -1.560 36.810 38.487 -0.195 0.000 1.113 364 N HN 0.404 nan 8.380 nan 0.000 0.561 365 N N -0.580 118.108 118.700 -0.020 0.000 2.722 365 N HA 0.421 5.161 4.740 0.000 0.000 0.242 365 N C 0.718 176.252 175.510 0.040 0.000 1.398 365 N CA 0.442 53.512 53.050 0.033 0.000 0.755 365 N CB 0.599 39.134 38.487 0.079 0.000 1.268 365 N HN 0.157 nan 8.380 nan 0.000 0.522 366 A N 1.317 124.137 122.820 0.000 0.000 1.940 366 A HA -0.089 4.231 4.320 0.000 0.000 0.219 366 A C 2.134 179.737 177.584 0.032 0.000 1.176 366 A CA 2.094 54.135 52.037 0.006 0.000 0.631 366 A CB -0.326 18.669 19.000 -0.009 0.000 0.814 366 A HN 0.550 nan 8.150 nan 0.000 0.446 367 A N -0.103 122.733 122.820 0.027 0.000 1.858 367 A HA 0.146 4.466 4.320 0.000 0.000 0.216 367 A C 2.551 180.172 177.584 0.062 0.000 1.190 367 A CA 2.241 54.296 52.037 0.031 0.000 0.617 367 A CB -1.165 17.834 19.000 -0.000 0.000 0.827 367 A HN 1.123 nan 8.150 nan 0.000 0.443 368 A N -1.090 121.762 122.820 0.053 0.000 1.933 368 A HA -0.097 4.223 4.320 0.000 0.000 0.218 368 A C 2.301 180.054 177.584 0.282 0.000 1.175 368 A CA 2.371 54.458 52.037 0.083 0.000 0.628 368 A CB -1.301 17.608 19.000 -0.153 0.000 0.814 368 A HN 0.451 nan 8.150 nan 0.000 0.444 369 T N -0.584 114.112 114.554 0.236 0.000 2.746 369 T HA -0.183 4.167 4.350 0.000 0.000 0.267 369 T C 2.082 176.715 174.700 -0.110 0.000 1.039 369 T CA 1.547 63.621 62.100 -0.043 0.000 1.142 369 T CB -0.238 68.548 68.868 -0.136 0.000 0.866 369 T HN 0.621 nan 8.240 nan 0.000 0.444 370 Q N -0.318 119.511 119.800 0.049 0.000 2.124 370 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 370 Q C 2.215 178.301 176.000 0.143 0.000 0.977 370 Q CA 1.567 57.436 55.803 0.110 0.000 0.850 370 Q CB -0.105 28.691 28.738 0.098 0.000 0.901 370 Q HN 0.639 nan 8.270 nan 0.000 0.429 371 H N -0.244 118.853 119.070 0.045 0.000 2.321 371 H HA -0.030 4.526 4.556 0.000 0.000 0.300 371 H C 1.732 177.085 175.328 0.041 0.000 1.087 371 H CA 1.991 58.052 56.048 0.022 0.000 1.319 371 H CB -0.188 29.582 29.762 0.013 0.000 1.379 371 H HN 0.340 nan 8.280 nan 0.000 0.501 372 A N -0.229 122.665 122.820 0.123 0.000 1.972 372 A HA -0.111 4.209 4.320 0.000 0.000 0.219 372 A C 1.231 179.098 177.584 0.471 0.000 1.169 372 A CA 1.363 53.529 52.037 0.216 0.000 0.635 372 A CB -0.502 18.685 19.000 0.312 0.000 0.810 372 A HN 0.434 nan 8.150 nan 0.000 0.446 373 F N 0.394 120.505 119.950 0.267 0.000 2.641 373 F HA 0.199 4.726 4.527 0.000 0.000 0.302 373 F C 1.124 177.051 175.800 0.213 0.000 1.098 373 F CA -1.030 57.136 58.000 0.276 0.000 1.318 373 F CB -0.479 38.635 39.000 0.189 0.000 1.035 373 F HN 0.285 nan 8.300 nan 0.000 0.551 374 R N 0.734 121.396 120.500 0.270 0.000 2.640 374 R HA -0.027 4.313 4.340 0.000 0.000 0.270 374 R C 0.333 176.811 176.300 0.296 0.000 1.024 374 R CA 0.197 56.391 56.100 0.157 0.000 1.085 374 R CB -0.050 30.215 30.300 -0.060 0.000 0.963 374 R HN 0.221 nan 8.270 nan 0.000 0.426 375 N N 1.097 119.928 118.700 0.219 0.000 2.714 375 N HA -0.213 4.527 4.740 0.000 0.000 0.250 375 N C 0.677 176.309 175.510 0.204 0.000 1.117 375 N CA 1.611 54.797 53.050 0.227 0.000 0.719 375 N CB -1.256 37.398 38.487 0.278 0.000 1.081 375 N HN 1.103 nan 8.380 nan 0.000 0.557 376 G N -1.818 107.070 108.800 0.147 0.000 2.160 376 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 376 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 376 G C -0.270 174.547 174.900 -0.138 0.000 1.008 376 G CA 0.585 45.667 45.100 -0.030 0.000 0.724 376 G HN 0.454 nan 8.290 nan 0.000 0.514 377 W N -0.898 120.479 121.300 0.130 0.000 2.702 377 W HA 0.625 5.285 4.660 0.000 0.000 0.331 377 W C 0.419 177.059 176.519 0.202 0.000 1.049 377 W CA -1.251 56.131 57.345 0.062 0.000 1.230 377 W CB 1.053 30.444 29.460 -0.115 0.000 1.408 377 W HN 0.304 nan 8.180 nan 0.000 0.492 378 H N 2.008 121.322 119.070 0.406 0.000 2.722 378 H HA 0.216 4.772 4.556 0.000 0.000 0.328 378 H C -0.878 174.642 175.328 0.321 0.000 1.067 378 H CA 0.346 56.702 56.048 0.514 0.000 1.447 378 H CB 0.438 30.478 29.762 0.463 0.000 1.469 378 H HN 0.338 nan 8.280 nan 0.000 0.544 379 H N 2.559 121.403 119.070 -0.377 0.000 2.476 379 H HA 0.156 4.712 4.556 0.000 0.000 0.328 379 H C 1.141 176.206 175.328 -0.438 0.000 1.073 379 H CA 0.210 56.085 56.048 -0.288 0.000 1.229 379 H CB 1.595 31.281 29.762 -0.126 0.000 1.432 379 H HN 0.843 nan 8.280 nan 0.000 0.477 380 T N -0.352 114.138 114.554 -0.108 0.000 3.067 380 T HA 0.089 4.439 4.350 0.000 0.000 0.261 380 T C 1.830 176.630 174.700 0.167 0.000 1.110 380 T CA 0.466 62.619 62.100 0.088 0.000 1.113 380 T CB -0.096 68.964 68.868 0.320 0.000 0.917 380 T HN 0.846 nan 8.240 nan 0.000 0.499 381 G N 1.151 110.032 108.800 0.136 0.000 2.162 381 G HA2 -0.188 3.773 3.960 0.000 0.000 0.260 381 G HA3 -0.188 3.773 3.960 0.000 0.000 0.260 381 G C -0.398 174.582 174.900 0.133 0.000 0.976 381 G CA 0.215 45.400 45.100 0.142 0.000 0.655 381 G HN 0.615 nan 8.290 nan 0.000 0.533 382 D N 0.239 120.720 120.400 0.135 0.000 2.342 382 D HA 0.650 5.290 4.640 0.000 0.000 0.243 382 D C 0.587 176.838 176.300 -0.081 0.000 1.019 382 D CA -0.405 53.654 54.000 0.097 0.000 0.864 382 D CB 1.179 42.165 40.800 0.311 0.000 1.315 382 D HN -0.009 nan 8.370 nan 0.000 0.468 383 M N 0.702 120.169 119.600 -0.222 0.000 2.478 383 M HA 0.691 5.171 4.480 0.000 0.000 0.327 383 M C 0.526 176.603 176.300 -0.372 0.000 1.187 383 M CA -0.617 54.529 55.300 -0.257 0.000 1.022 383 M CB 1.282 33.751 32.600 -0.219 0.000 1.629 383 M HN 0.558 nan 8.290 nan 0.000 0.461 384 G N 1.512 110.144 108.800 -0.280 0.000 2.451 384 G HA2 0.697 4.657 3.960 0.000 0.000 0.292 384 G HA3 0.697 4.657 3.960 0.000 0.000 0.292 384 G C -1.836 172.938 174.900 -0.209 0.000 1.427 384 G CA -1.005 43.929 45.100 -0.277 0.000 0.792 384 G HN 0.837 nan 8.290 nan 0.000 0.498 385 R N -1.239 119.154 120.500 -0.179 0.000 2.740 385 R HA 0.775 5.115 4.340 0.000 0.000 0.273 385 R C -1.656 174.578 176.300 -0.110 0.000 0.998 385 R CA -0.957 55.082 56.100 -0.101 0.000 0.900 385 R CB 1.611 31.890 30.300 -0.034 0.000 1.223 385 R HN 0.305 nan 8.270 nan 0.000 0.466 386 F N 1.115 121.125 119.950 0.100 0.000 2.432 386 F HA 0.265 4.792 4.527 0.000 0.000 0.329 386 F C 0.546 176.445 175.800 0.166 0.000 1.076 386 F CA -0.137 57.956 58.000 0.156 0.000 1.018 386 F CB 1.474 40.523 39.000 0.082 0.000 1.201 386 F HN 0.724 nan 8.300 nan 0.000 0.489 387 D N 1.139 121.826 120.400 0.479 0.000 2.529 387 D HA 0.365 5.005 4.640 0.000 0.000 0.273 387 D C 0.807 177.261 176.300 0.257 0.000 1.197 387 D CA -0.455 53.733 54.000 0.313 0.000 1.070 387 D CB 0.530 41.538 40.800 0.346 0.000 1.134 387 D HN 0.492 nan 8.370 nan 0.000 0.590 388 A N -0.418 122.505 122.820 0.172 0.000 2.019 388 A HA -0.139 4.181 4.320 0.000 0.000 0.219 388 A C 1.353 179.014 177.584 0.129 0.000 1.164 388 A CA 1.334 53.443 52.037 0.120 0.000 0.644 388 A CB -0.551 18.499 19.000 0.082 0.000 0.805 388 A HN 0.567 nan 8.150 nan 0.000 0.449 389 D N -1.229 119.297 120.400 0.210 0.000 2.339 389 D HA 0.244 4.884 4.640 0.000 0.000 0.217 389 D C 1.230 177.607 176.300 0.128 0.000 1.050 389 D CA 0.967 55.096 54.000 0.215 0.000 0.856 389 D CB 0.116 41.137 40.800 0.368 0.000 0.922 389 D HN 0.574 nan 8.370 nan 0.000 0.518 390 G N 0.950 109.843 108.800 0.156 0.000 2.137 390 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 390 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 390 G C -0.182 174.830 174.900 0.186 0.000 1.002 390 G CA -0.305 44.835 45.100 0.068 0.000 0.702 390 G HN 0.297 nan 8.290 nan 0.000 0.515 391 Y N -1.126 119.373 120.300 0.332 0.000 2.304 391 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 391 Y C 0.683 176.694 175.900 0.186 0.000 1.123 391 Y CA -0.851 57.373 58.100 0.207 0.000 1.218 391 Y CB 1.319 39.807 38.460 0.047 0.000 1.207 391 Y HN 0.250 nan 8.280 nan 0.000 0.495 392 L N 4.188 125.435 121.223 0.040 0.000 2.312 392 L HA 0.513 4.853 4.340 0.000 0.000 0.281 392 L C -1.547 175.126 176.870 -0.328 0.000 1.070 392 L CA -0.404 54.244 54.840 -0.319 0.000 0.805 392 L CB 0.144 41.936 42.059 -0.445 0.000 1.174 392 L HN 0.406 nan 8.230 nan 0.000 0.434 393 F N 4.651 124.507 119.950 -0.156 0.000 2.449 393 F HA 0.298 4.826 4.527 0.000 0.000 0.342 393 F C -0.564 175.182 175.800 -0.090 0.000 1.127 393 F CA -0.486 57.481 58.000 -0.056 0.000 0.975 393 F CB 1.042 40.017 39.000 -0.042 0.000 1.146 393 F HN 0.386 nan 8.300 nan 0.000 0.444 394 Y N 2.873 123.157 120.300 -0.026 0.000 2.526 394 Y HA 0.389 4.940 4.550 0.000 0.000 0.330 394 Y C 0.422 176.318 175.900 -0.008 0.000 1.156 394 Y CA -0.337 57.714 58.100 -0.082 0.000 1.419 394 Y CB 1.106 39.550 38.460 -0.027 0.000 1.250 394 Y HN 0.665 nan 8.280 nan 0.000 0.540 395 A N 4.669 127.092 122.820 -0.663 0.000 2.606 395 A HA 0.610 4.930 4.320 0.000 0.000 0.290 395 A C 0.715 177.980 177.584 -0.532 0.000 1.174 395 A CA 0.283 52.061 52.037 -0.431 0.000 0.958 395 A CB -0.805 18.044 19.000 -0.253 0.000 1.194 395 A HN 1.630 nan 8.150 nan 0.000 0.526 396 G N -0.273 107.909 108.800 -1.030 0.000 2.655 396 G HA2 -0.078 3.882 3.960 0.000 0.000 0.680 396 G HA3 -0.078 3.882 3.960 0.000 0.000 0.680 396 G C -0.490 174.222 174.900 -0.313 0.000 1.302 396 G CA -0.900 43.910 45.100 -0.482 0.000 0.872 396 G HN 0.438 nan 8.290 nan 0.000 0.540 397 R N -0.051 120.433 120.500 -0.027 0.000 2.707 397 R HA 0.591 4.931 4.340 0.000 0.000 0.270 397 R C 1.205 177.499 176.300 -0.011 0.000 1.083 397 R CA 0.378 56.499 56.100 0.036 0.000 1.182 397 R CB 0.616 30.966 30.300 0.084 0.000 1.084 397 R HN 1.228 nan 8.270 nan 0.000 0.528 398 A N 0.000 122.830 122.820 0.017 0.000 2.254 398 A HA 0.000 4.320 4.320 0.000 0.000 0.244 398 A CA 0.000 52.042 52.037 0.009 0.000 0.836 398 A CB 0.000 19.023 19.000 0.038 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486