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 3a5z_1_A DATA FIRST_RESID 3 DATA SEQUENCE ETASWQPSAS IPNLLKRAAI MAEIRRFFAD RGVLEVETPC MSQATVTDIH DATA SEQUENCE LVPFETRFVG PGHSQGMNLW LMTSPEYHMK RLLVAGCGPV FQLCRSFRNE DATA SEQUENCE EMGRYHNPEF TMLEWYRPHY DMYRLMNEVD DLLQQVLDCP AAESLSYQQA DATA SEQUENCE FLRYLEIDPL SADKTQLREV AAKLDLSNVA DTEEDRDTLL QLLFTFGVEP DATA SEQUENCE NIGKEKPTFV YHFPASQASL AQISTEDHRV AERFEVYYKG IELANGFHEL DATA SEQUENCE TDAREQQQRF EQDNRKRAAR GLPQHPIDQN LIEALKVGMP DCSGVALGVD DATA SEQUENCE RLVMLALGAE TLAEVIAFSV DRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.525 176.600 -0.125 0.000 1.382 3 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 3 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 4 T N -0.555 113.932 114.554 -0.111 0.000 3.043 4 T HA 0.596 4.946 4.350 0.000 0.000 0.272 4 T C 0.448 175.074 174.700 -0.125 0.000 0.990 4 T CA 0.271 62.306 62.100 -0.107 0.000 0.897 4 T CB 0.861 69.694 68.868 -0.058 0.000 1.111 4 T HN 0.424 nan 8.240 nan 0.000 0.529 5 A N 2.572 125.295 122.820 -0.162 0.000 2.561 5 A HA 0.392 4.712 4.320 0.000 0.000 0.251 5 A C 1.909 179.357 177.584 -0.227 0.000 1.062 5 A CA 0.325 52.281 52.037 -0.135 0.000 0.761 5 A CB -0.158 18.784 19.000 -0.097 0.000 0.986 5 A HN 0.662 nan 8.150 nan 0.000 0.510 6 S N 3.368 119.042 115.700 -0.044 0.000 2.407 6 S HA -0.254 4.216 4.470 0.000 0.000 0.235 6 S C 1.655 176.284 174.600 0.048 0.000 1.036 6 S CA 1.742 59.946 58.200 0.007 0.000 1.013 6 S CB -0.826 62.415 63.200 0.069 0.000 0.820 6 S HN 1.093 nan 8.310 nan 0.000 0.476 7 W N 1.535 122.881 121.300 0.076 0.000 2.402 7 W HA 0.114 4.774 4.660 0.000 0.000 0.286 7 W C 0.582 177.212 176.519 0.185 0.000 1.221 7 W CA -0.060 57.340 57.345 0.090 0.000 1.257 7 W CB -0.941 28.552 29.460 0.055 0.000 1.120 7 W HN 0.319 nan 8.180 nan 0.000 0.551 8 Q N 1.973 121.245 119.800 -0.878 0.000 2.395 8 Q HA 0.113 4.453 4.340 0.000 0.000 0.271 8 Q C -2.072 173.829 176.000 -0.165 0.000 1.026 8 Q CA -1.501 53.799 55.803 -0.838 0.000 0.900 8 Q CB 0.143 28.256 28.738 -1.041 0.000 1.266 8 Q HN -0.185 nan 8.270 nan 0.000 0.430 9 P HA -0.048 nan 4.420 nan 0.000 0.272 9 P C -0.116 176.974 177.300 -0.350 0.000 1.223 9 P CA 0.077 62.852 63.100 -0.543 0.000 0.784 9 P CB 0.872 32.205 31.700 -0.611 0.000 0.923 10 S N 0.791 116.290 115.700 -0.335 0.000 2.470 10 S HA 0.145 4.616 4.470 0.000 0.000 0.225 10 S C 0.915 175.407 174.600 -0.179 0.000 1.006 10 S CA 0.102 58.193 58.200 -0.181 0.000 0.934 10 S CB -0.345 62.797 63.200 -0.096 0.000 0.778 10 S HN 0.555 nan 8.310 nan 0.000 0.517 11 A N 2.356 125.034 122.820 -0.236 0.000 2.306 11 A HA 0.686 5.006 4.320 0.000 0.000 0.314 11 A C 0.437 177.925 177.584 -0.159 0.000 1.164 11 A CA -0.488 51.450 52.037 -0.167 0.000 0.822 11 A CB 0.768 19.676 19.000 -0.153 0.000 1.130 11 A HN 0.513 nan 8.150 nan 0.000 0.496 12 S N 2.254 117.891 115.700 -0.105 0.000 2.580 12 S HA 0.307 4.778 4.470 0.000 0.000 0.274 12 S C 1.190 175.751 174.600 -0.066 0.000 1.329 12 S CA -0.656 57.495 58.200 -0.082 0.000 1.036 12 S CB 0.324 63.490 63.200 -0.057 0.000 0.919 12 S HN 0.458 nan 8.310 nan 0.000 0.515 13 I N 2.001 122.542 120.570 -0.048 0.000 2.118 13 I HA -0.081 4.089 4.170 0.000 0.000 0.241 13 I C -0.564 175.540 176.117 -0.022 0.000 1.070 13 I CA 0.900 62.184 61.300 -0.028 0.000 1.327 13 I CB -3.156 34.840 38.000 -0.007 0.000 1.034 13 I HN 0.508 nan 8.210 nan 0.000 0.405 14 P HA -0.156 nan 4.420 nan 0.000 0.216 14 P C 1.468 178.758 177.300 -0.017 0.000 1.153 14 P CA 1.719 64.811 63.100 -0.014 0.000 0.858 14 P CB -0.171 31.521 31.700 -0.013 0.000 0.789 15 N N -0.947 117.738 118.700 -0.025 0.000 2.142 15 N HA -0.084 4.656 4.740 0.000 0.000 0.186 15 N C 1.661 177.156 175.510 -0.025 0.000 1.023 15 N CA 0.693 53.728 53.050 -0.026 0.000 0.852 15 N CB -0.421 38.045 38.487 -0.035 0.000 0.998 15 N HN 0.104 nan 8.380 nan 0.000 0.424 16 L N 0.594 121.798 121.223 -0.033 0.000 2.083 16 L HA -0.144 4.196 4.340 0.000 0.000 0.209 16 L C 2.335 179.199 176.870 -0.011 0.000 1.083 16 L CA 0.546 55.370 54.840 -0.027 0.000 0.752 16 L CB -0.312 41.726 42.059 -0.036 0.000 0.899 16 L HN 0.232 nan 8.230 nan 0.000 0.433 17 L N 0.144 121.362 121.223 -0.008 0.000 2.017 17 L HA -0.216 4.124 4.340 0.000 0.000 0.208 17 L C 2.521 179.390 176.870 -0.001 0.000 1.073 17 L CA 1.855 56.694 54.840 -0.002 0.000 0.745 17 L CB -0.341 41.718 42.059 -0.001 0.000 0.894 17 L HN 0.081 nan 8.230 nan 0.000 0.432 18 K N -1.077 119.320 120.400 -0.004 0.000 2.097 18 K HA -0.156 4.164 4.320 0.000 0.000 0.205 18 K C 2.265 178.864 176.600 -0.002 0.000 1.050 18 K CA 1.093 57.378 56.287 -0.003 0.000 0.938 18 K CB -0.254 32.244 32.500 -0.004 0.000 0.718 18 K HN 0.252 nan 8.250 nan 0.000 0.442 19 R N 1.169 121.668 120.500 -0.003 0.000 2.083 19 R HA -0.164 4.177 4.340 0.000 0.000 0.237 19 R C 2.208 178.512 176.300 0.005 0.000 1.137 19 R CA 1.616 57.716 56.100 0.000 0.000 0.951 19 R CB -0.289 30.010 30.300 -0.002 0.000 0.851 19 R HN 0.195 nan 8.270 nan 0.000 0.434 20 A N 0.820 123.644 122.820 0.007 0.000 1.883 20 A HA -0.134 4.186 4.320 0.000 0.000 0.217 20 A C 2.394 179.985 177.584 0.012 0.000 1.186 20 A CA 1.850 53.895 52.037 0.013 0.000 0.624 20 A CB -0.816 18.192 19.000 0.013 0.000 0.822 20 A HN 0.563 nan 8.150 nan 0.000 0.444 21 A N -0.151 122.672 122.820 0.006 0.000 1.940 21 A HA -0.109 4.211 4.320 0.000 0.000 0.219 21 A C 2.099 179.681 177.584 -0.002 0.000 1.176 21 A CA 1.600 53.639 52.037 0.003 0.000 0.631 21 A CB -0.611 18.389 19.000 -0.000 0.000 0.814 21 A HN 0.522 nan 8.150 nan 0.000 0.446 22 I N -0.730 119.837 120.570 -0.005 0.000 2.394 22 I HA -0.228 3.942 4.170 0.000 0.000 0.251 22 I C 2.442 178.554 176.117 -0.009 0.000 1.136 22 I CA 0.752 62.043 61.300 -0.015 0.000 1.425 22 I CB -0.289 37.702 38.000 -0.016 0.000 1.079 22 I HN 0.280 nan 8.210 nan 0.000 0.425 23 M N 0.462 120.068 119.600 0.010 0.000 2.099 23 M HA -0.137 4.343 4.480 0.000 0.000 0.262 23 M C 2.645 178.967 176.300 0.036 0.000 1.067 23 M CA 1.899 57.218 55.300 0.031 0.000 1.124 23 M CB -1.328 31.296 32.600 0.041 0.000 1.353 23 M HN 0.268 nan 8.290 nan 0.000 0.410 24 A N -0.212 122.625 122.820 0.028 0.000 1.902 24 A HA -0.198 4.122 4.320 0.000 0.000 0.217 24 A C 2.141 179.734 177.584 0.014 0.000 1.181 24 A CA 1.912 53.967 52.037 0.030 0.000 0.623 24 A CB -0.809 18.204 19.000 0.023 0.000 0.818 24 A HN 0.596 nan 8.150 nan 0.000 0.443 25 E N -0.169 120.027 120.200 -0.006 0.000 2.085 25 E HA -0.199 4.151 4.350 0.000 0.000 0.194 25 E C 1.848 178.419 176.600 -0.049 0.000 0.994 25 E CA 1.434 57.818 56.400 -0.026 0.000 0.801 25 E CB -0.228 29.446 29.700 -0.043 0.000 0.743 25 E HN 0.673 nan 8.360 nan 0.000 0.453 26 I N 0.355 120.888 120.570 -0.062 0.000 2.252 26 I HA -0.259 3.911 4.170 0.000 0.000 0.245 26 I C 2.706 178.802 176.117 -0.036 0.000 1.102 26 I CA 1.000 62.238 61.300 -0.103 0.000 1.385 26 I CB -0.206 37.767 38.000 -0.044 0.000 1.064 26 I HN 0.092 nan 8.210 nan 0.000 0.414 27 R N 0.169 120.691 120.500 0.036 0.000 2.081 27 R HA -0.175 4.165 4.340 0.000 0.000 0.235 27 R C 2.443 178.767 176.300 0.041 0.000 1.131 27 R CA 1.292 57.442 56.100 0.083 0.000 0.960 27 R CB -0.378 30.023 30.300 0.169 0.000 0.856 27 R HN 0.286 nan 8.270 nan 0.000 0.436 28 R N 0.160 120.673 120.500 0.021 0.000 2.080 28 R HA -0.193 4.147 4.340 0.000 0.000 0.236 28 R C 2.148 178.414 176.300 -0.056 0.000 1.137 28 R CA 1.929 58.028 56.100 -0.003 0.000 0.943 28 R CB -0.466 29.833 30.300 -0.002 0.000 0.846 28 R HN 0.154 nan 8.270 nan 0.000 0.431 29 F N 0.235 120.015 119.950 -0.283 0.000 2.115 29 F HA -0.286 4.241 4.527 0.000 0.000 0.300 29 F C 1.564 177.032 175.800 -0.553 0.000 1.092 29 F CA 1.712 59.441 58.000 -0.452 0.000 1.245 29 F CB -0.274 38.343 39.000 -0.639 0.000 0.995 29 F HN -0.003 nan 8.300 nan 0.000 0.481 30 F N 0.136 119.945 119.950 -0.235 0.000 2.234 30 F HA 0.092 4.619 4.527 0.000 0.000 0.296 30 F C 2.534 178.195 175.800 -0.231 0.000 1.089 30 F CA 0.908 58.671 58.000 -0.395 0.000 1.343 30 F CB -1.423 37.084 39.000 -0.822 0.000 1.040 30 F HN 0.047 nan 8.300 nan 0.000 0.498 31 A N 0.007 122.837 122.820 0.017 0.000 1.940 31 A HA -0.199 4.121 4.320 0.000 0.000 0.219 31 A C 1.844 179.405 177.584 -0.037 0.000 1.176 31 A CA 2.107 54.167 52.037 0.038 0.000 0.631 31 A CB -0.807 18.221 19.000 0.047 0.000 0.814 31 A HN 0.249 nan 8.150 nan 0.000 0.446 32 D N -0.726 119.600 120.400 -0.122 0.000 2.264 32 D HA -0.050 4.590 4.640 0.000 0.000 0.208 32 D C 1.710 177.908 176.300 -0.170 0.000 0.966 32 D CA 0.840 54.749 54.000 -0.152 0.000 0.864 32 D CB -0.162 40.511 40.800 -0.211 0.000 0.933 32 D HN 0.466 nan 8.370 nan 0.000 0.499 33 R N -0.646 119.732 120.500 -0.203 0.000 2.393 33 R HA 0.268 4.608 4.340 0.000 0.000 0.244 33 R C 0.981 177.261 176.300 -0.033 0.000 0.920 33 R CA 0.296 56.304 56.100 -0.153 0.000 1.076 33 R CB 0.630 30.778 30.300 -0.253 0.000 1.119 33 R HN 0.014 nan 8.270 nan 0.000 0.524 34 G N 1.249 110.047 108.800 -0.004 0.000 2.249 34 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 34 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 34 G C -0.040 174.907 174.900 0.078 0.000 1.036 34 G CA 0.140 45.264 45.100 0.039 0.000 0.824 34 G HN 0.165 nan 8.290 nan 0.000 0.504 35 V N 1.265 121.256 119.914 0.129 0.000 2.348 35 V HA 0.490 4.610 4.120 0.000 0.000 0.270 35 V C 0.794 177.054 176.094 0.277 0.000 1.037 35 V CA -0.823 61.591 62.300 0.190 0.000 0.872 35 V CB 1.328 33.293 31.823 0.236 0.000 1.002 35 V HN 0.513 nan 8.190 nan 0.000 0.464 36 L N 4.933 126.256 121.223 0.166 0.000 2.485 36 L HA 0.268 4.608 4.340 0.000 0.000 0.275 36 L C 0.351 177.188 176.870 -0.055 0.000 1.207 36 L CA 0.754 55.647 54.840 0.089 0.000 0.855 36 L CB 0.507 42.581 42.059 0.023 0.000 1.114 36 L HN 0.773 nan 8.230 nan 0.000 0.485 37 E N 3.604 123.670 120.200 -0.223 0.000 2.216 37 E HA 0.588 4.938 4.350 0.000 0.000 0.279 37 E C -1.259 175.102 176.600 -0.397 0.000 0.997 37 E CA -0.745 55.220 56.400 -0.725 0.000 0.817 37 E CB 1.310 30.560 29.700 -0.749 0.000 1.096 37 E HN 0.590 nan 8.360 nan 0.000 0.393 38 V N 0.406 120.077 119.914 -0.404 0.000 3.130 38 V HA 0.622 4.742 4.120 0.000 0.000 0.310 38 V C -1.152 174.823 176.094 -0.200 0.000 1.158 38 V CA -0.886 61.281 62.300 -0.222 0.000 1.029 38 V CB 2.011 33.746 31.823 -0.147 0.000 1.057 38 V HN 0.725 nan 8.190 nan 0.000 0.436 39 E N 1.595 121.712 120.200 -0.138 0.000 2.216 39 E HA 0.575 4.926 4.350 0.000 0.000 0.260 39 E C -0.741 175.792 176.600 -0.113 0.000 0.880 39 E CA -0.572 55.757 56.400 -0.118 0.000 0.765 39 E CB 2.141 31.782 29.700 -0.099 0.000 1.174 39 E HN 1.006 nan 8.360 nan 0.000 0.417 40 T N -0.448 114.036 114.554 -0.116 0.000 2.952 40 T HA 0.562 4.912 4.350 0.000 0.000 0.286 40 T C -2.187 172.381 174.700 -0.220 0.000 1.024 40 T CA -2.032 59.958 62.100 -0.183 0.000 1.029 40 T CB 1.151 69.934 68.868 -0.142 0.000 1.094 40 T HN 0.146 nan 8.240 nan 0.000 0.515 41 P HA 0.200 nan 4.420 nan 0.000 0.269 41 P C 0.193 177.413 177.300 -0.135 0.000 1.215 41 P CA -0.447 62.495 63.100 -0.265 0.000 0.780 41 P CB 0.519 32.015 31.700 -0.340 0.000 0.898 42 C N 0.767 120.035 119.300 -0.053 0.000 2.551 42 C HA 0.192 4.652 4.460 0.000 0.000 0.277 42 C C 1.364 176.343 174.990 -0.018 0.000 1.349 42 C CA 0.293 59.325 59.018 0.025 0.000 1.750 42 C CB -0.586 27.168 27.740 0.024 0.000 2.058 42 C HN 0.509 nan 8.230 nan 0.000 0.518 43 M N 0.206 119.780 119.600 -0.044 0.000 2.537 43 M HA 0.465 4.945 4.480 0.000 0.000 0.324 43 M C -0.331 175.992 176.300 0.037 0.000 1.187 43 M CA 0.361 55.647 55.300 -0.023 0.000 0.993 43 M CB 1.745 34.305 32.600 -0.067 0.000 1.666 43 M HN 0.125 nan 8.290 nan 0.000 0.461 44 S N -0.319 115.439 115.700 0.098 0.000 2.567 44 S HA 0.265 4.735 4.470 0.000 0.000 0.270 44 S C -0.236 174.473 174.600 0.182 0.000 1.152 44 S CA -0.617 57.672 58.200 0.149 0.000 0.835 44 S CB 1.873 65.210 63.200 0.229 0.000 1.115 44 S HN 0.819 nan 8.310 nan 0.000 0.459 45 Q N 0.646 120.537 119.800 0.152 0.000 2.389 45 Q HA 0.224 4.564 4.340 0.000 0.000 0.204 45 Q C 0.830 176.989 176.000 0.265 0.000 0.944 45 Q CA 0.823 56.734 55.803 0.181 0.000 0.908 45 Q CB 0.199 28.997 28.738 0.100 0.000 1.002 45 Q HN 0.649 nan 8.270 nan 0.000 0.493 46 A N 0.186 123.101 122.820 0.159 0.000 2.288 46 A HA 0.667 4.987 4.320 0.000 0.000 0.328 46 A C -0.156 177.334 177.584 -0.157 0.000 1.123 46 A CA -0.248 51.792 52.037 0.006 0.000 0.861 46 A CB 1.862 20.841 19.000 -0.034 0.000 1.272 46 A HN 0.033 nan 8.150 nan 0.000 0.490 47 T N -1.887 112.408 114.554 -0.431 0.000 2.618 47 T HA 0.583 4.933 4.350 0.000 0.000 0.293 47 T C -1.114 173.279 174.700 -0.512 0.000 1.093 47 T CA 0.343 62.076 62.100 -0.613 0.000 1.061 47 T CB 0.852 68.929 68.868 -1.319 0.000 1.498 47 T HN 1.664 nan 8.240 nan 0.000 0.494 48 V N 0.868 120.484 119.914 -0.498 0.000 2.732 48 V HA 0.689 4.809 4.120 0.000 0.000 0.310 48 V C 1.241 177.237 176.094 -0.164 0.000 1.053 48 V CA 0.180 62.279 62.300 -0.333 0.000 0.957 48 V CB 0.963 32.611 31.823 -0.291 0.000 1.018 48 V HN 1.089 nan 8.190 nan 0.000 0.452 49 T N -1.690 112.826 114.554 -0.063 0.000 3.065 49 T HA 0.072 4.422 4.350 0.000 0.000 0.252 49 T C 0.553 175.295 174.700 0.071 0.000 1.099 49 T CA 0.612 62.733 62.100 0.035 0.000 1.063 49 T CB -0.619 68.290 68.868 0.068 0.000 0.948 49 T HN 0.883 nan 8.240 nan 0.000 0.506 50 D N 0.983 121.437 120.400 0.089 0.000 2.752 50 D HA -0.051 4.589 4.640 0.000 0.000 0.225 50 D C 1.145 177.445 176.300 -0.001 0.000 1.104 50 D CA 0.208 54.248 54.000 0.066 0.000 0.832 50 D CB 0.185 41.037 40.800 0.086 0.000 1.161 50 D HN 0.296 nan 8.370 nan 0.000 0.505 51 I N 3.171 123.682 120.570 -0.099 0.000 2.208 51 I HA -0.287 3.883 4.170 0.000 0.000 0.245 51 I C 1.553 177.525 176.117 -0.242 0.000 1.097 51 I CA 0.992 62.152 61.300 -0.233 0.000 1.363 51 I CB -0.357 37.383 38.000 -0.433 0.000 1.051 51 I HN 0.622 nan 8.210 nan 0.000 0.413 52 H N 0.486 119.588 119.070 0.054 0.000 2.539 52 H HA 0.343 4.899 4.556 0.000 0.000 0.269 52 H C 0.653 176.011 175.328 0.051 0.000 0.980 52 H CA 0.159 56.237 56.048 0.050 0.000 1.152 52 H CB 0.095 29.889 29.762 0.054 0.000 1.407 52 H HN 0.231 nan 8.280 nan 0.000 0.564 53 L N 1.186 122.489 121.223 0.132 0.000 2.357 53 L HA 0.297 4.637 4.340 0.000 0.000 0.273 53 L C 0.126 177.051 176.870 0.092 0.000 1.080 53 L CA -0.712 54.193 54.840 0.109 0.000 0.803 53 L CB 2.297 44.411 42.059 0.092 0.000 1.174 53 L HN -0.099 nan 8.230 nan 0.000 0.443 54 V N 4.648 124.607 119.914 0.075 0.000 2.462 54 V HA 0.521 4.641 4.120 0.000 0.000 0.288 54 V C -2.391 173.716 176.094 0.023 0.000 1.020 54 V CA -1.503 60.838 62.300 0.069 0.000 0.857 54 V CB 1.965 33.816 31.823 0.047 0.000 1.013 54 V HN 0.562 nan 8.190 nan 0.000 0.431 55 P HA 0.374 nan 4.420 nan 0.000 0.276 55 P C -0.721 176.660 177.300 0.135 0.000 1.261 55 P CA -0.303 62.881 63.100 0.141 0.000 0.800 55 P CB 0.948 32.739 31.700 0.151 0.000 1.066 56 F N -0.233 119.844 119.950 0.212 0.000 2.375 56 F HA 0.304 4.831 4.527 0.000 0.000 0.333 56 F C 1.294 177.137 175.800 0.072 0.000 1.104 56 F CA 0.186 58.260 58.000 0.122 0.000 1.149 56 F CB 0.858 39.888 39.000 0.051 0.000 1.190 56 F HN 0.219 nan 8.300 nan 0.000 0.533 57 E N 0.281 120.551 120.200 0.117 0.000 2.277 57 E HA 0.592 4.942 4.350 0.000 0.000 0.266 57 E C -0.912 175.615 176.600 -0.121 0.000 0.901 57 E CA -0.934 55.349 56.400 -0.194 0.000 0.782 57 E CB 2.519 31.966 29.700 -0.421 0.000 1.228 57 E HN 0.519 nan 8.360 nan 0.000 0.424 58 T N 0.543 114.981 114.554 -0.193 0.000 2.821 58 T HA 0.445 4.795 4.350 0.000 0.000 0.306 58 T C -1.784 172.839 174.700 -0.128 0.000 1.313 58 T CA -0.735 61.294 62.100 -0.118 0.000 1.012 58 T CB 1.526 70.341 68.868 -0.088 0.000 1.298 58 T HN 0.419 nan 8.240 nan 0.000 0.502 59 R N 1.996 122.454 120.500 -0.070 0.000 2.534 59 R HA 0.628 4.968 4.340 0.000 0.000 0.301 59 R C -1.525 174.793 176.300 0.029 0.000 0.961 59 R CA -0.753 55.325 56.100 -0.035 0.000 0.871 59 R CB 1.073 31.343 30.300 -0.050 0.000 1.170 59 R HN 0.587 nan 8.270 nan 0.000 0.446 60 F N 5.498 125.406 119.950 -0.070 0.000 2.410 60 F HA 0.443 4.970 4.527 0.000 0.000 0.349 60 F C -1.024 174.758 175.800 -0.030 0.000 1.117 60 F CA -0.521 57.448 58.000 -0.051 0.000 1.104 60 F CB 1.404 40.375 39.000 -0.049 0.000 1.122 60 F HN 0.215 nan 8.300 nan 0.000 0.483 61 V N 7.504 126.898 119.914 -0.866 0.000 2.487 61 V HA 0.779 4.899 4.120 0.000 0.000 0.298 61 V C 0.226 175.667 176.094 -1.089 0.000 1.028 61 V CA -0.093 61.791 62.300 -0.693 0.000 0.860 61 V CB 0.862 32.525 31.823 -0.267 0.000 0.991 61 V HN 1.039 nan 8.190 nan 0.000 0.427 62 G N 6.199 114.514 108.800 -0.807 0.000 2.684 62 G HA2 0.417 4.377 3.960 0.000 0.000 0.255 62 G HA3 0.417 4.377 3.960 0.000 0.000 0.255 62 G C -2.634 172.124 174.900 -0.236 0.000 1.219 62 G CA -1.127 43.704 45.100 -0.449 0.000 0.901 62 G HN 0.719 nan 8.290 nan 0.000 0.548 63 P HA 0.195 nan 4.420 nan 0.000 0.262 63 P C 0.801 178.064 177.300 -0.061 0.000 1.182 63 P CA 1.587 64.643 63.100 -0.073 0.000 0.761 63 P CB 0.766 32.457 31.700 -0.014 0.000 0.795 64 G N 2.729 111.482 108.800 -0.079 0.000 2.160 64 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 64 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 64 G C 0.384 175.309 174.900 0.040 0.000 1.008 64 G CA 0.460 45.541 45.100 -0.032 0.000 0.724 64 G HN 0.852 nan 8.290 nan 0.000 0.514 65 H N -1.452 117.566 119.070 -0.087 0.000 2.820 65 H HA -0.293 4.263 4.556 0.000 0.000 0.295 65 H C 2.122 177.406 175.328 -0.074 0.000 1.187 65 H CA 1.215 57.208 56.048 -0.091 0.000 1.144 65 H CB -1.091 28.630 29.762 -0.069 0.000 1.354 65 H HN 1.039 nan 8.280 nan 0.000 0.395 66 S N -0.766 114.960 115.700 0.043 0.000 2.341 66 S HA -0.069 4.402 4.470 0.000 0.000 0.204 66 S C 1.173 175.779 174.600 0.010 0.000 1.038 66 S CA 0.925 59.137 58.200 0.020 0.000 1.013 66 S CB 0.211 63.420 63.200 0.015 0.000 0.994 66 S HN 0.444 nan 8.310 nan 0.000 0.430 67 Q N 0.279 120.083 119.800 0.006 0.000 2.298 67 Q HA 0.733 5.073 4.340 0.000 0.000 0.181 67 Q C -0.073 175.922 176.000 -0.008 0.000 1.004 67 Q CA 0.100 55.914 55.803 0.017 0.000 1.050 67 Q CB 1.115 29.889 28.738 0.061 0.000 1.254 67 Q HN 0.744 nan 8.270 nan 0.000 0.531 68 G N -0.237 108.580 108.800 0.028 0.000 2.704 68 G HA2 0.652 4.612 3.960 0.000 0.000 0.293 68 G HA3 0.652 4.612 3.960 0.000 0.000 0.293 68 G C -1.821 173.138 174.900 0.098 0.000 1.421 68 G CA -0.508 44.605 45.100 0.022 0.000 0.870 68 G HN 0.400 nan 8.290 nan 0.000 0.492 69 M N 1.605 121.281 119.600 0.127 0.000 2.319 69 M HA 0.259 4.740 4.480 0.000 0.000 0.265 69 M C -1.747 174.599 176.300 0.076 0.000 1.038 69 M CA -0.759 54.622 55.300 0.135 0.000 0.946 69 M CB 1.708 34.447 32.600 0.231 0.000 1.984 69 M HN 0.501 nan 8.290 nan 0.000 0.482 70 N N 3.892 122.586 118.700 -0.010 0.000 2.529 70 N HA 0.563 5.304 4.740 0.000 0.000 0.278 70 N C -1.291 174.114 175.510 -0.175 0.000 1.146 70 N CA -0.165 52.808 53.050 -0.129 0.000 0.980 70 N CB 1.266 39.631 38.487 -0.204 0.000 1.124 70 N HN 0.433 nan 8.380 nan 0.000 0.458 71 L N 1.196 122.256 121.223 -0.272 0.000 2.327 71 L HA 0.560 4.900 4.340 0.000 0.000 0.258 71 L C -0.824 175.800 176.870 -0.411 0.000 1.024 71 L CA -0.742 53.966 54.840 -0.221 0.000 0.825 71 L CB 1.196 43.208 42.059 -0.078 0.000 1.386 71 L HN 0.541 nan 8.230 nan 0.000 0.417 72 W N 1.401 122.684 121.300 -0.029 0.000 2.736 72 W HA 0.681 5.341 4.660 0.000 0.000 0.335 72 W C -0.593 175.903 176.519 -0.038 0.000 1.059 72 W CA -0.452 56.871 57.345 -0.036 0.000 1.226 72 W CB 1.116 30.529 29.460 -0.079 0.000 1.416 72 W HN 0.110 nan 8.180 nan 0.000 0.505 73 L N 4.363 125.708 121.223 0.205 0.000 2.326 73 L HA 0.302 4.642 4.340 0.000 0.000 0.278 73 L C 0.505 177.497 176.870 0.204 0.000 1.092 73 L CA -0.896 53.974 54.840 0.050 0.000 0.810 73 L CB 0.369 42.298 42.059 -0.217 0.000 1.153 73 L HN 0.228 nan 8.230 nan 0.000 0.439 74 M N 2.035 121.753 119.600 0.197 0.000 2.260 74 M HA -0.011 4.470 4.480 0.000 0.000 0.348 74 M C 1.411 177.853 176.300 0.237 0.000 1.342 74 M CA 0.299 55.708 55.300 0.182 0.000 1.040 74 M CB 0.430 33.127 32.600 0.163 0.000 1.810 74 M HN 0.737 nan 8.290 nan 0.000 0.453 75 T N -1.192 113.441 114.554 0.132 0.000 3.067 75 T HA 0.080 4.430 4.350 0.000 0.000 0.261 75 T C 0.750 175.522 174.700 0.119 0.000 1.110 75 T CA 0.604 62.807 62.100 0.172 0.000 1.113 75 T CB 0.147 69.079 68.868 0.107 0.000 0.917 75 T HN 0.697 nan 8.240 nan 0.000 0.499 76 S N 0.741 116.468 115.700 0.045 0.000 2.597 76 S HA 0.443 4.913 4.470 0.000 0.000 0.274 76 S C -2.833 171.788 174.600 0.035 0.000 1.132 76 S CA -0.893 57.323 58.200 0.027 0.000 0.835 76 S CB 1.699 64.930 63.200 0.053 0.000 1.092 76 S HN -0.039 nan 8.310 nan 0.000 0.457 77 P HA 0.149 nan 4.420 nan 0.000 0.255 77 P C 1.028 178.414 177.300 0.143 0.000 1.248 77 P CA 0.232 63.399 63.100 0.111 0.000 0.807 77 P CB 0.062 31.809 31.700 0.079 0.000 1.150 78 E N 0.697 120.989 120.200 0.152 0.000 2.086 78 E HA -0.243 4.107 4.350 0.000 0.000 0.205 78 E C 1.558 178.287 176.600 0.215 0.000 1.027 78 E CA 1.543 58.069 56.400 0.210 0.000 0.830 78 E CB -0.714 29.168 29.700 0.303 0.000 0.751 78 E HN 0.337 nan 8.360 nan 0.000 0.456 79 Y N -1.039 119.226 120.300 -0.057 0.000 2.181 79 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 79 Y C 2.516 178.303 175.900 -0.188 0.000 1.146 79 Y CA 1.087 59.094 58.100 -0.154 0.000 1.164 79 Y CB -0.223 38.084 38.460 -0.254 0.000 0.982 79 Y HN 0.283 nan 8.280 nan 0.000 0.515 80 H N -0.869 118.265 119.070 0.106 0.000 2.389 80 H HA -0.149 4.407 4.556 0.000 0.000 0.299 80 H C 2.171 177.473 175.328 -0.043 0.000 1.081 80 H CA 1.561 57.622 56.048 0.020 0.000 1.345 80 H CB -0.114 29.652 29.762 0.007 0.000 1.393 80 H HN 0.307 nan 8.280 nan 0.000 0.520 81 M N 0.091 119.713 119.600 0.037 0.000 2.319 81 M HA -0.117 4.363 4.480 0.000 0.000 0.265 81 M C 1.777 177.922 176.300 -0.259 0.000 1.068 81 M CA 1.312 56.541 55.300 -0.119 0.000 1.118 81 M CB 0.096 32.602 32.600 -0.157 0.000 1.395 81 M HN 0.172 nan 8.290 nan 0.000 0.435 82 K N -0.068 120.176 120.400 -0.260 0.000 2.155 82 K HA -0.067 4.253 4.320 0.000 0.000 0.203 82 K C 2.012 178.533 176.600 -0.131 0.000 1.052 82 K CA 0.944 57.083 56.287 -0.247 0.000 0.948 82 K CB -0.020 32.365 32.500 -0.191 0.000 0.728 82 K HN 0.300 nan 8.250 nan 0.000 0.448 83 R N 0.771 121.223 120.500 -0.081 0.000 2.081 83 R HA -0.072 4.268 4.340 0.000 0.000 0.235 83 R C 2.294 178.572 176.300 -0.037 0.000 1.131 83 R CA 1.106 57.180 56.100 -0.045 0.000 0.960 83 R CB -0.308 29.988 30.300 -0.007 0.000 0.856 83 R HN 0.128 nan 8.270 nan 0.000 0.436 84 L N 0.188 121.387 121.223 -0.040 0.000 2.056 84 L HA -0.185 4.155 4.340 0.000 0.000 0.207 84 L C 2.161 179.004 176.870 -0.046 0.000 1.078 84 L CA 0.694 55.512 54.840 -0.037 0.000 0.749 84 L CB -0.357 41.680 42.059 -0.037 0.000 0.901 84 L HN 0.194 nan 8.230 nan 0.000 0.433 85 L N -0.515 120.662 121.223 -0.077 0.000 2.042 85 L HA -0.199 4.141 4.340 0.000 0.000 0.210 85 L C 2.550 179.400 176.870 -0.034 0.000 1.076 85 L CA 1.602 56.407 54.840 -0.058 0.000 0.749 85 L CB -1.094 40.915 42.059 -0.084 0.000 0.893 85 L HN 0.118 nan 8.230 nan 0.000 0.432 86 V N -0.057 119.834 119.914 -0.038 0.000 2.515 86 V HA -0.196 3.924 4.120 0.000 0.000 0.250 86 V C 2.726 178.812 176.094 -0.012 0.000 1.058 86 V CA 1.300 63.587 62.300 -0.022 0.000 1.064 86 V CB -0.946 30.861 31.823 -0.027 0.000 0.675 86 V HN 0.467 nan 8.190 nan 0.000 0.461 87 A N -0.268 122.543 122.820 -0.015 0.000 2.070 87 A HA 0.235 4.555 4.320 0.000 0.000 0.220 87 A C 1.886 179.467 177.584 -0.004 0.000 1.159 87 A CA 1.373 53.405 52.037 -0.009 0.000 0.656 87 A CB -0.577 18.417 19.000 -0.010 0.000 0.800 87 A HN 1.387 nan 8.150 nan 0.000 0.453 88 G N -3.029 105.769 108.800 -0.004 0.000 2.226 88 G HA2 -0.179 3.781 3.960 0.000 0.000 0.176 88 G HA3 -0.179 3.781 3.960 0.000 0.000 0.176 88 G C 0.399 175.300 174.900 0.002 0.000 1.042 88 G CA 0.006 45.108 45.100 0.004 0.000 0.732 88 G HN 0.464 nan 8.290 nan 0.000 0.494 89 C N 0.352 119.649 119.300 -0.005 0.000 2.539 89 C HA 0.549 5.010 4.460 0.000 0.000 0.268 89 C C 2.220 177.213 174.990 0.004 0.000 1.395 89 C CA 1.338 60.354 59.018 -0.004 0.000 1.757 89 C CB -1.362 26.370 27.740 -0.012 0.000 1.851 89 C HN 2.170 nan 8.230 nan 0.000 0.545 90 G N 1.567 110.368 108.800 0.002 0.000 2.750 90 G HA2 -0.159 3.801 3.960 0.000 0.000 0.228 90 G HA3 -0.159 3.801 3.960 0.000 0.000 0.228 90 G C -2.691 172.216 174.900 0.012 0.000 1.367 90 G CA -0.577 44.523 45.100 -0.000 0.000 0.871 90 G HN 0.199 nan 8.290 nan 0.000 0.560 91 P HA 0.420 nan 4.420 nan 0.000 0.264 91 P C 0.119 177.477 177.300 0.098 0.000 1.193 91 P CA 0.826 63.956 63.100 0.050 0.000 0.763 91 P CB 0.933 32.640 31.700 0.011 0.000 0.810 92 V N 1.587 121.591 119.914 0.150 0.000 3.114 92 V HA 0.839 4.959 4.120 0.000 0.000 0.308 92 V C -0.665 175.555 176.094 0.209 0.000 1.168 92 V CA -1.127 61.249 62.300 0.127 0.000 1.015 92 V CB 1.939 33.790 31.823 0.046 0.000 1.050 92 V HN 0.542 nan 8.190 nan 0.000 0.433 93 F N 0.117 120.015 119.950 -0.086 0.000 2.664 93 F HA 0.930 5.457 4.527 0.000 0.000 0.329 93 F C -0.749 174.987 175.800 -0.106 0.000 1.090 93 F CA -0.855 57.043 58.000 -0.170 0.000 0.978 93 F CB 2.090 40.617 39.000 -0.788 0.000 1.378 93 F HN 0.873 nan 8.300 nan 0.000 0.495 94 Q N 1.624 121.381 119.800 -0.071 0.000 2.352 94 Q HA 0.489 4.829 4.340 0.000 0.000 0.270 94 Q C -2.415 173.611 176.000 0.044 0.000 1.006 94 Q CA -0.659 55.033 55.803 -0.185 0.000 0.880 94 Q CB 2.438 31.111 28.738 -0.108 0.000 1.392 94 Q HN 0.978 nan 8.270 nan 0.000 0.401 95 L N 4.570 125.800 121.223 0.012 0.000 2.313 95 L HA 0.557 4.897 4.340 0.000 0.000 0.273 95 L C -0.356 176.504 176.870 -0.016 0.000 1.028 95 L CA -0.656 54.221 54.840 0.063 0.000 0.871 95 L CB 0.619 42.756 42.059 0.130 0.000 1.242 95 L HN 0.798 nan 8.230 nan 0.000 0.434 96 C N 0.861 120.130 119.300 -0.052 0.000 3.028 96 C HA 0.821 5.281 4.460 0.000 0.000 0.338 96 C C -0.142 174.740 174.990 -0.179 0.000 1.366 96 C CA -1.248 57.716 59.018 -0.090 0.000 1.610 96 C CB 1.943 29.637 27.740 -0.077 0.000 2.063 96 C HN 0.745 nan 8.230 nan 0.000 0.463 97 R N 1.023 121.401 120.500 -0.204 0.000 2.265 97 R HA 0.705 5.045 4.340 0.000 0.000 0.319 97 R C -0.487 175.432 176.300 -0.634 0.000 1.006 97 R CA 0.310 56.160 56.100 -0.417 0.000 0.880 97 R CB 1.015 31.135 30.300 -0.300 0.000 1.077 97 R HN 0.984 nan 8.270 nan 0.000 0.454 98 S N 3.280 118.375 115.700 -1.009 0.000 2.607 98 S HA 0.693 5.163 4.470 0.000 0.000 0.303 98 S C -1.337 172.644 174.600 -1.032 0.000 1.086 98 S CA -0.496 57.190 58.200 -0.858 0.000 0.995 98 S CB 0.922 63.630 63.200 -0.821 0.000 1.084 98 S HN 0.401 nan 8.310 nan 0.000 0.507 99 F N 0.884 120.881 119.950 0.079 0.000 2.556 99 F HA 0.621 5.148 4.527 0.000 0.000 0.314 99 F C 0.228 176.336 175.800 0.514 0.000 1.106 99 F CA -0.854 57.327 58.000 0.302 0.000 0.911 99 F CB 1.553 40.629 39.000 0.127 0.000 1.190 99 F HN 0.212 nan 8.300 nan 0.000 0.448 100 R N 1.638 122.607 120.500 0.783 0.000 2.510 100 R HA 0.279 4.619 4.340 0.000 0.000 0.294 100 R C -0.981 175.526 176.300 0.344 0.000 1.056 100 R CA -0.928 55.468 56.100 0.493 0.000 0.918 100 R CB 1.995 32.514 30.300 0.365 0.000 1.187 100 R HN 0.540 nan 8.270 nan 0.000 0.437 101 N N 1.399 120.014 118.700 -0.141 0.000 2.354 101 N HA -0.008 4.732 4.740 0.000 0.000 0.246 101 N C 0.106 175.543 175.510 -0.122 0.000 1.285 101 N CA 0.567 53.323 53.050 -0.490 0.000 0.925 101 N CB 0.649 38.607 38.487 -0.882 0.000 1.174 101 N HN 0.707 nan 8.380 nan 0.000 0.478 102 E N -1.143 119.006 120.200 -0.087 0.000 3.065 102 E HA -0.256 4.094 4.350 0.000 0.000 0.277 102 E C -0.976 175.621 176.600 -0.005 0.000 1.008 102 E CA 0.889 57.273 56.400 -0.025 0.000 0.864 102 E CB -0.817 28.867 29.700 -0.026 0.000 1.439 102 E HN 0.569 nan 8.360 nan 0.000 0.445 103 E N 0.247 120.469 120.200 0.037 0.000 2.186 103 E HA 0.501 4.851 4.350 0.000 0.000 0.255 103 E C -0.494 176.158 176.600 0.086 0.000 0.881 103 E CA -0.208 56.206 56.400 0.023 0.000 0.752 103 E CB 1.449 31.179 29.700 0.050 0.000 1.176 103 E HN 0.084 nan 8.360 nan 0.000 0.421 104 M N 2.394 122.022 119.600 0.046 0.000 2.365 104 M HA 0.599 5.079 4.480 0.000 0.000 0.288 104 M C -1.421 174.910 176.300 0.053 0.000 1.152 104 M CA -0.211 55.140 55.300 0.085 0.000 0.948 104 M CB 2.079 34.728 32.600 0.082 0.000 1.729 104 M HN 0.660 nan 8.290 nan 0.000 0.487 105 G N 2.818 111.663 108.800 0.076 0.000 2.325 105 G HA2 0.170 4.130 3.960 0.000 0.000 0.295 105 G HA3 0.170 4.130 3.960 0.000 0.000 0.295 105 G C -0.487 174.399 174.900 -0.023 0.000 1.274 105 G CA -0.227 44.892 45.100 0.031 0.000 0.857 105 G HN 0.874 nan 8.290 nan 0.000 0.499 106 R N -1.294 119.114 120.500 -0.154 0.000 2.105 106 R HA -0.069 4.271 4.340 0.000 0.000 0.239 106 R C 1.054 177.085 176.300 -0.448 0.000 1.135 106 R CA 2.136 57.999 56.100 -0.396 0.000 0.967 106 R CB -0.264 29.624 30.300 -0.687 0.000 0.861 106 R HN 0.504 nan 8.270 nan 0.000 0.442 107 Y N -1.712 118.617 120.300 0.049 0.000 2.612 107 Y HA 0.325 4.875 4.550 0.000 0.000 0.250 107 Y C -0.652 175.081 175.900 -0.280 0.000 1.175 107 Y CA -0.568 57.477 58.100 -0.091 0.000 1.205 107 Y CB 0.444 38.821 38.460 -0.138 0.000 1.201 107 Y HN 0.043 nan 8.280 nan 0.000 0.532 108 H N -0.620 118.471 119.070 0.035 0.000 2.717 108 H HA 0.532 5.088 4.556 0.000 0.000 0.366 108 H C -1.007 174.321 175.328 -0.001 0.000 1.132 108 H CA -1.176 54.854 56.048 -0.029 0.000 1.180 108 H CB 1.734 31.476 29.762 -0.034 0.000 1.678 108 H HN -0.077 nan 8.280 nan 0.000 0.537 109 N N 1.304 120.077 118.700 0.121 0.000 2.264 109 N HA 0.288 5.028 4.740 0.000 0.000 0.288 109 N C -2.272 173.369 175.510 0.217 0.000 1.094 109 N CA -2.075 51.066 53.050 0.152 0.000 0.817 109 N CB 2.393 40.962 38.487 0.137 0.000 1.604 109 N HN 0.197 nan 8.380 nan 0.000 0.473 110 P HA -0.120 nan 4.420 nan 0.000 0.218 110 P C -0.936 176.615 177.300 0.419 0.000 1.146 110 P CA 1.296 64.649 63.100 0.422 0.000 0.813 110 P CB 0.057 32.053 31.700 0.493 0.000 0.778 111 E N -0.214 120.143 120.200 0.261 0.000 2.246 111 E HA 0.505 4.855 4.350 0.000 0.000 0.266 111 E C -0.891 175.803 176.600 0.156 0.000 0.880 111 E CA -1.071 55.358 56.400 0.048 0.000 0.762 111 E CB 1.363 30.992 29.700 -0.118 0.000 1.180 111 E HN -0.007 nan 8.360 nan 0.000 0.416 112 F N -0.959 118.867 119.950 -0.207 0.000 2.664 112 F HA 0.646 5.173 4.527 0.000 0.000 0.317 112 F C -0.882 174.830 175.800 -0.146 0.000 1.108 112 F CA -1.396 56.532 58.000 -0.119 0.000 0.957 112 F CB 1.288 40.255 39.000 -0.055 0.000 1.365 112 F HN 0.184 nan 8.300 nan 0.000 0.475 113 T N 2.843 117.352 114.554 -0.074 0.000 2.767 113 T HA 0.534 4.884 4.350 0.000 0.000 0.288 113 T C -0.654 173.982 174.700 -0.107 0.000 0.963 113 T CA -0.149 61.858 62.100 -0.156 0.000 1.019 113 T CB 0.844 69.690 68.868 -0.037 0.000 0.923 113 T HN 0.684 nan 8.240 nan 0.000 0.468 114 M N 4.123 123.600 119.600 -0.205 0.000 2.436 114 M HA 0.582 5.062 4.480 0.000 0.000 0.331 114 M C -1.517 174.797 176.300 0.024 0.000 1.135 114 M CA -0.923 54.332 55.300 -0.075 0.000 0.987 114 M CB 1.407 33.900 32.600 -0.179 0.000 1.687 114 M HN 0.498 nan 8.290 nan 0.000 0.445 115 L N 4.032 125.322 121.223 0.111 0.000 2.319 115 L HA 0.602 4.942 4.340 0.000 0.000 0.281 115 L C -1.511 175.511 176.870 0.254 0.000 1.005 115 L CA -0.104 54.858 54.840 0.202 0.000 0.828 115 L CB 1.062 43.267 42.059 0.244 0.000 1.227 115 L HN 0.851 nan 8.230 nan 0.000 0.415 116 E N 5.205 125.556 120.200 0.252 0.000 2.275 116 E HA 0.474 4.824 4.350 0.000 0.000 0.270 116 E C -1.968 174.807 176.600 0.292 0.000 0.882 116 E CA -0.709 55.799 56.400 0.180 0.000 0.758 116 E CB 1.771 31.537 29.700 0.109 0.000 1.195 116 E HN 0.583 nan 8.360 nan 0.000 0.419 117 W N 3.246 124.421 121.300 -0.208 0.000 3.118 117 W HA 0.629 5.289 4.660 0.000 0.000 0.328 117 W C -2.087 174.159 176.519 -0.455 0.000 1.239 117 W CA -0.818 56.427 57.345 -0.167 0.000 1.176 117 W CB 0.755 30.103 29.460 -0.187 0.000 1.433 117 W HN 0.296 nan 8.180 nan 0.000 0.562 118 Y N 1.648 122.028 120.300 0.132 0.000 2.446 118 Y HA 0.646 5.196 4.550 0.000 0.000 0.345 118 Y C -0.174 175.739 175.900 0.021 0.000 0.984 118 Y CA -1.253 56.847 58.100 -0.001 0.000 1.058 118 Y CB 2.331 40.791 38.460 -0.001 0.000 1.220 118 Y HN 0.366 nan 8.280 nan 0.000 0.455 119 R N 3.294 123.799 120.500 0.009 0.000 2.407 119 R HA 0.468 4.808 4.340 0.000 0.000 0.298 119 R C -3.065 173.162 176.300 -0.122 0.000 1.166 119 R CA -2.651 53.340 56.100 -0.181 0.000 1.006 119 R CB 0.913 30.902 30.300 -0.520 0.000 1.145 119 R HN 0.267 nan 8.270 nan 0.000 0.538 120 P HA 0.062 nan 4.420 nan 0.000 0.268 120 P C -0.742 176.434 177.300 -0.206 0.000 1.205 120 P CA 0.364 63.301 63.100 -0.272 0.000 0.771 120 P CB 0.345 31.734 31.700 -0.518 0.000 0.858 121 H N -1.788 117.406 119.070 0.208 0.000 3.237 121 H HA -0.212 4.344 4.556 0.000 0.000 0.231 121 H C -0.556 174.967 175.328 0.325 0.000 1.148 121 H CA 0.043 56.232 56.048 0.236 0.000 1.155 121 H CB -2.255 27.632 29.762 0.208 0.000 1.210 121 H HN 0.391 nan 8.280 nan 0.000 0.317 122 Y N 2.642 123.001 120.300 0.097 0.000 2.331 122 Y HA 0.251 4.801 4.550 0.000 0.000 0.338 122 Y C 0.613 176.443 175.900 -0.116 0.000 0.992 122 Y CA -1.541 56.571 58.100 0.020 0.000 1.121 122 Y CB 0.792 39.275 38.460 0.038 0.000 1.184 122 Y HN 0.218 nan 8.280 nan 0.000 0.469 123 D N 0.858 121.205 120.400 -0.088 0.000 2.433 123 D HA 0.037 4.677 4.640 0.000 0.000 0.255 123 D C 1.475 177.604 176.300 -0.285 0.000 1.226 123 D CA -0.522 53.258 54.000 -0.366 0.000 1.015 123 D CB 0.565 41.216 40.800 -0.249 0.000 1.091 123 D HN 0.610 nan 8.370 nan 0.000 0.527 124 M N -0.414 118.939 119.600 -0.412 0.000 2.106 124 M HA -0.259 4.221 4.480 0.000 0.000 0.259 124 M C 1.398 177.408 176.300 -0.484 0.000 1.068 124 M CA 1.623 56.719 55.300 -0.340 0.000 1.100 124 M CB -0.253 32.095 32.600 -0.420 0.000 1.351 124 M HN 0.519 nan 8.290 nan 0.000 0.404 125 Y N -0.916 119.228 120.300 -0.260 0.000 2.200 125 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 125 Y C 2.603 178.333 175.900 -0.283 0.000 1.137 125 Y CA 1.600 59.494 58.100 -0.343 0.000 1.163 125 Y CB -0.505 37.768 38.460 -0.312 0.000 0.988 125 Y HN 0.267 nan 8.280 nan 0.000 0.518 126 R N 0.437 120.890 120.500 -0.078 0.000 2.115 126 R HA -0.153 4.187 4.340 0.000 0.000 0.230 126 R C 2.023 178.344 176.300 0.035 0.000 1.111 126 R CA 0.996 57.021 56.100 -0.124 0.000 0.976 126 R CB -0.462 29.629 30.300 -0.349 0.000 0.870 126 R HN 0.332 nan 8.270 nan 0.000 0.445 127 L N 0.424 121.708 121.223 0.102 0.000 2.005 127 L HA -0.051 4.289 4.340 0.000 0.000 0.207 127 L C 2.031 178.916 176.870 0.025 0.000 1.072 127 L CA 1.848 56.808 54.840 0.199 0.000 0.744 127 L CB -0.452 41.694 42.059 0.145 0.000 0.895 127 L HN 0.276 nan 8.230 nan 0.000 0.433 128 M N -0.508 118.891 119.600 -0.335 0.000 2.108 128 M HA -0.315 4.165 4.480 0.000 0.000 0.257 128 M C 2.006 178.017 176.300 -0.481 0.000 1.071 128 M CA 2.356 57.207 55.300 -0.749 0.000 1.093 128 M CB -0.790 31.044 32.600 -1.276 0.000 1.345 128 M HN 0.453 nan 8.290 nan 0.000 0.403 129 N N -0.380 118.153 118.700 -0.278 0.000 2.223 129 N HA -0.202 4.538 4.740 0.000 0.000 0.185 129 N C 1.652 177.189 175.510 0.045 0.000 1.016 129 N CA 1.045 54.013 53.050 -0.137 0.000 0.863 129 N CB -0.049 38.379 38.487 -0.098 0.000 0.983 129 N HN 0.408 nan 8.380 nan 0.000 0.429 130 E N 0.653 120.958 120.200 0.175 0.000 2.072 130 E HA -0.113 4.237 4.350 0.000 0.000 0.190 130 E C 1.778 178.624 176.600 0.409 0.000 0.982 130 E CA 0.718 57.332 56.400 0.357 0.000 0.803 130 E CB 0.210 30.233 29.700 0.539 0.000 0.755 130 E HN 0.062 nan 8.360 nan 0.000 0.453 131 V N 1.638 121.807 119.914 0.426 0.000 2.261 131 V HA -0.264 3.856 4.120 0.000 0.000 0.246 131 V C 2.251 178.536 176.094 0.318 0.000 1.047 131 V CA 2.149 64.737 62.300 0.479 0.000 1.015 131 V CB -0.731 31.441 31.823 0.581 0.000 0.642 131 V HN 0.394 nan 8.190 nan 0.000 0.446 132 D N 0.291 120.884 120.400 0.321 0.000 2.133 132 D HA -0.223 4.417 4.640 0.000 0.000 0.195 132 D C 1.758 178.126 176.300 0.113 0.000 0.997 132 D CA 1.591 55.747 54.000 0.260 0.000 0.840 132 D CB -0.268 40.630 40.800 0.165 0.000 0.947 132 D HN 0.425 nan 8.370 nan 0.000 0.452 133 D N -0.715 119.756 120.400 0.118 0.000 2.178 133 D HA -0.111 4.529 4.640 0.000 0.000 0.201 133 D C 1.936 178.234 176.300 -0.003 0.000 0.980 133 D CA 0.316 54.385 54.000 0.115 0.000 0.842 133 D CB -0.218 40.721 40.800 0.231 0.000 0.948 133 D HN 0.251 nan 8.370 nan 0.000 0.472 134 L N 0.066 121.170 121.223 -0.198 0.000 2.131 134 L HA 0.030 4.370 4.340 0.000 0.000 0.206 134 L C 1.934 178.607 176.870 -0.329 0.000 1.087 134 L CA 1.143 55.590 54.840 -0.656 0.000 0.767 134 L CB -0.216 41.313 42.059 -0.883 0.000 0.917 134 L HN -0.003 nan 8.230 nan 0.000 0.441 135 L N -1.195 119.937 121.223 -0.153 0.000 2.156 135 L HA -0.166 4.175 4.340 0.000 0.000 0.208 135 L C 2.515 179.302 176.870 -0.140 0.000 1.095 135 L CA 0.973 55.730 54.840 -0.139 0.000 0.770 135 L CB -0.561 41.425 42.059 -0.121 0.000 0.914 135 L HN 0.366 nan 8.230 nan 0.000 0.439 136 Q N -0.295 119.447 119.800 -0.096 0.000 2.079 136 Q HA -0.266 4.074 4.340 0.000 0.000 0.200 136 Q C 2.240 178.197 176.000 -0.071 0.000 0.974 136 Q CA 1.591 57.351 55.803 -0.072 0.000 0.840 136 Q CB -0.055 28.667 28.738 -0.027 0.000 0.898 136 Q HN 0.491 nan 8.270 nan 0.000 0.430 137 Q N 0.007 119.756 119.800 -0.086 0.000 2.123 137 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 137 Q C 1.888 177.833 176.000 -0.091 0.000 0.966 137 Q CA 1.143 56.901 55.803 -0.075 0.000 0.845 137 Q CB 0.331 29.029 28.738 -0.066 0.000 0.907 137 Q HN 0.194 nan 8.270 nan 0.000 0.439 138 V N 0.538 120.373 119.914 -0.131 0.000 2.379 138 V HA -0.153 3.967 4.120 0.000 0.000 0.243 138 V C 2.096 178.149 176.094 -0.069 0.000 1.035 138 V CA 1.136 63.372 62.300 -0.105 0.000 1.035 138 V CB -0.246 31.497 31.823 -0.133 0.000 0.673 138 V HN 0.375 nan 8.190 nan 0.000 0.457 139 L N -0.419 120.755 121.223 -0.082 0.000 2.418 139 L HA 0.095 4.435 4.340 0.000 0.000 0.218 139 L C 1.084 177.931 176.870 -0.038 0.000 1.125 139 L CA 0.632 55.439 54.840 -0.054 0.000 0.835 139 L CB -0.272 41.711 42.059 -0.127 0.000 0.953 139 L HN 0.405 nan 8.230 nan 0.000 0.454 140 D N 0.863 121.232 120.400 -0.051 0.000 2.699 140 D HA -0.176 4.465 4.640 0.000 0.000 0.239 140 D C -0.190 176.094 176.300 -0.026 0.000 1.136 140 D CA 0.780 54.762 54.000 -0.030 0.000 0.668 140 D CB -0.883 39.910 40.800 -0.011 0.000 1.060 140 D HN 0.474 nan 8.370 nan 0.000 0.429 141 C N -1.724 117.540 119.300 -0.060 0.000 2.710 141 C HA 0.941 5.401 4.460 0.000 0.000 0.367 141 C C -2.057 172.904 174.990 -0.048 0.000 1.315 141 C CA -1.479 57.503 59.018 -0.060 0.000 1.764 141 C CB 1.223 28.864 27.740 -0.165 0.000 2.182 141 C HN 0.233 nan 8.230 nan 0.000 0.491 142 P HA 0.338 nan 4.420 nan 0.000 0.276 142 P C -0.346 176.950 177.300 -0.006 0.000 1.261 142 P CA 0.286 63.383 63.100 -0.005 0.000 0.800 142 P CB 0.428 32.138 31.700 0.017 0.000 1.066 143 A N 0.939 123.768 122.820 0.016 0.000 2.548 143 A HA 0.387 4.707 4.320 0.000 0.000 0.247 143 A C 0.928 178.551 177.584 0.066 0.000 1.067 143 A CA 0.122 52.181 52.037 0.037 0.000 0.757 143 A CB -0.889 18.130 19.000 0.031 0.000 0.996 143 A HN 0.693 nan 8.150 nan 0.000 0.504 144 A N 2.520 125.411 122.820 0.118 0.000 2.455 144 A HA 0.448 4.768 4.320 0.000 0.000 0.244 144 A C 0.609 178.317 177.584 0.207 0.000 1.099 144 A CA 0.431 52.576 52.037 0.180 0.000 0.786 144 A CB -0.025 19.179 19.000 0.341 0.000 1.051 144 A HN 1.003 nan 8.150 nan 0.000 0.508 145 E N -0.295 120.040 120.200 0.225 0.000 2.227 145 E HA 0.583 4.933 4.350 0.000 0.000 0.268 145 E C -0.662 176.122 176.600 0.307 0.000 0.990 145 E CA -0.543 55.983 56.400 0.210 0.000 0.856 145 E CB 1.353 31.158 29.700 0.174 0.000 1.159 145 E HN 0.383 nan 8.360 nan 0.000 0.401 146 S N 2.014 117.877 115.700 0.272 0.000 2.605 146 S HA 0.514 4.984 4.470 0.000 0.000 0.308 146 S C -1.453 173.361 174.600 0.357 0.000 1.113 146 S CA -0.723 57.701 58.200 0.372 0.000 1.049 146 S CB 0.539 63.915 63.200 0.293 0.000 1.001 146 S HN 0.435 nan 8.310 nan 0.000 0.480 147 L N 3.722 125.143 121.223 0.330 0.000 2.370 147 L HA 0.656 4.996 4.340 0.000 0.000 0.266 147 L C 0.156 176.924 176.870 -0.169 0.000 1.002 147 L CA -0.191 54.737 54.840 0.146 0.000 0.818 147 L CB 2.275 44.431 42.059 0.162 0.000 1.325 147 L HN 0.799 nan 8.230 nan 0.000 0.418 148 S N 1.051 116.548 115.700 -0.339 0.000 2.610 148 S HA 0.204 4.674 4.470 0.000 0.000 0.273 148 S C 1.020 175.524 174.600 -0.159 0.000 1.274 148 S CA -0.224 57.611 58.200 -0.608 0.000 1.023 148 S CB 0.477 63.473 63.200 -0.340 0.000 0.962 148 S HN 0.577 nan 8.310 nan 0.000 0.523 149 Y N 1.440 121.586 120.300 -0.257 0.000 2.151 149 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 149 Y C 2.754 178.642 175.900 -0.019 0.000 1.166 149 Y CA 2.435 60.399 58.100 -0.227 0.000 1.163 149 Y CB -0.279 37.911 38.460 -0.449 0.000 0.974 149 Y HN 0.910 nan 8.280 nan 0.000 0.511 150 Q N 0.032 119.899 119.800 0.113 0.000 2.020 150 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 150 Q C 2.229 178.274 176.000 0.076 0.000 0.982 150 Q CA 2.269 58.117 55.803 0.076 0.000 0.838 150 Q CB -0.204 28.572 28.738 0.063 0.000 0.899 150 Q HN 0.790 nan 8.270 nan 0.000 0.423 151 Q N -1.229 118.604 119.800 0.055 0.000 2.369 151 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 151 Q C 1.715 177.767 176.000 0.087 0.000 0.963 151 Q CA 0.909 56.748 55.803 0.061 0.000 0.894 151 Q CB -0.106 28.660 28.738 0.048 0.000 0.965 151 Q HN 0.308 nan 8.270 nan 0.000 0.475 152 A N 0.790 123.672 122.820 0.105 0.000 1.929 152 A HA -0.034 4.286 4.320 0.000 0.000 0.216 152 A C 1.710 179.392 177.584 0.162 0.000 1.176 152 A CA 0.697 52.830 52.037 0.160 0.000 0.628 152 A CB -0.666 18.401 19.000 0.111 0.000 0.816 152 A HN 0.375 nan 8.150 nan 0.000 0.444 153 F N 0.101 120.016 119.950 -0.059 0.000 2.113 153 F HA -0.084 4.443 4.527 0.000 0.000 0.297 153 F C 2.159 177.957 175.800 -0.003 0.000 1.103 153 F CA 1.392 59.365 58.000 -0.044 0.000 1.248 153 F CB -0.209 38.734 39.000 -0.095 0.000 0.999 153 F HN 0.095 nan 8.300 nan 0.000 0.475 154 L N -0.385 120.947 121.223 0.181 0.000 2.012 154 L HA -0.248 4.092 4.340 0.000 0.000 0.210 154 L C 2.517 179.388 176.870 0.002 0.000 1.073 154 L CA 1.562 56.451 54.840 0.082 0.000 0.748 154 L CB -0.679 41.413 42.059 0.056 0.000 0.891 154 L HN 0.061 nan 8.230 nan 0.000 0.431 155 R N -0.230 120.245 120.500 -0.041 0.000 2.088 155 R HA -0.212 4.128 4.340 0.000 0.000 0.232 155 R C 2.247 178.342 176.300 -0.341 0.000 1.136 155 R CA 2.053 58.016 56.100 -0.227 0.000 0.926 155 R CB -0.493 29.594 30.300 -0.355 0.000 0.837 155 R HN 0.241 nan 8.270 nan 0.000 0.429 156 Y N -0.669 119.580 120.300 -0.086 0.000 2.519 156 Y HA 0.158 4.708 4.550 0.000 0.000 0.287 156 Y C 1.360 177.186 175.900 -0.123 0.000 1.128 156 Y CA 0.473 58.499 58.100 -0.123 0.000 1.282 156 Y CB 0.489 38.835 38.460 -0.191 0.000 1.027 156 Y HN 0.072 nan 8.280 nan 0.000 0.551 157 L N -0.814 120.414 121.223 0.008 0.000 3.217 157 L HA 0.176 4.516 4.340 0.000 0.000 0.288 157 L C -0.050 176.845 176.870 0.042 0.000 1.202 157 L CA 0.049 54.890 54.840 0.002 0.000 1.027 157 L CB 0.297 42.324 42.059 -0.053 0.000 1.427 157 L HN 0.036 nan 8.230 nan 0.000 0.600 158 E N 1.646 121.866 120.200 0.033 0.000 2.199 158 E HA -0.218 4.132 4.350 0.000 0.000 0.208 158 E C -0.272 176.369 176.600 0.069 0.000 1.310 158 E CA 0.446 56.867 56.400 0.036 0.000 0.709 158 E CB -0.792 28.915 29.700 0.012 0.000 1.127 158 E HN 0.233 nan 8.360 nan 0.000 0.354 159 I N 0.602 121.245 120.570 0.122 0.000 2.827 159 I HA 0.196 4.366 4.170 0.000 0.000 0.298 159 I C -0.624 175.578 176.117 0.142 0.000 1.235 159 I CA -0.656 60.729 61.300 0.142 0.000 1.021 159 I CB 2.252 40.379 38.000 0.211 0.000 1.259 159 I HN -0.064 nan 8.210 nan 0.000 0.427 160 D N 7.317 127.757 120.400 0.066 0.000 2.454 160 D HA 0.349 4.989 4.640 0.000 0.000 0.225 160 D C -1.648 174.614 176.300 -0.064 0.000 1.081 160 D CA -2.117 51.891 54.000 0.014 0.000 0.864 160 D CB 1.841 42.649 40.800 0.013 0.000 1.040 160 D HN 0.174 nan 8.370 nan 0.000 0.517 161 P HA -0.123 nan 4.420 nan 0.000 0.225 161 P C 1.156 178.365 177.300 -0.152 0.000 1.148 161 P CA 0.262 63.149 63.100 -0.354 0.000 0.779 161 P CB 0.603 31.822 31.700 -0.801 0.000 0.780 162 L N -0.215 120.958 121.223 -0.084 0.000 2.446 162 L HA 0.052 4.392 4.340 0.000 0.000 0.219 162 L C 2.287 179.137 176.870 -0.033 0.000 1.116 162 L CA 1.541 56.352 54.840 -0.048 0.000 0.844 162 L CB -0.933 41.110 42.059 -0.027 0.000 0.970 162 L HN 0.140 nan 8.230 nan 0.000 0.457 163 S N -2.445 113.238 115.700 -0.027 0.000 3.019 163 S HA 0.356 4.826 4.470 0.000 0.000 0.258 163 S C 1.117 175.713 174.600 -0.007 0.000 1.082 163 S CA 0.203 58.395 58.200 -0.013 0.000 0.836 163 S CB -0.244 62.953 63.200 -0.005 0.000 0.834 163 S HN 0.098 nan 8.310 nan 0.000 0.457 164 A N 2.242 125.059 122.820 -0.005 0.000 2.614 164 A HA 0.322 4.642 4.320 0.000 0.000 0.231 164 A C 0.096 177.686 177.584 0.010 0.000 1.076 164 A CA 0.636 52.679 52.037 0.010 0.000 0.767 164 A CB -0.282 18.731 19.000 0.022 0.000 1.012 164 A HN 0.572 nan 8.150 nan 0.000 0.512 165 D N -0.553 119.858 120.400 0.019 0.000 2.423 165 D HA 0.264 4.904 4.640 0.000 0.000 0.235 165 D C 0.754 177.072 176.300 0.030 0.000 1.011 165 D CA -0.647 53.365 54.000 0.020 0.000 0.963 165 D CB 1.269 42.078 40.800 0.016 0.000 1.349 165 D HN 0.513 nan 8.370 nan 0.000 0.508 166 K N -0.231 120.188 120.400 0.031 0.000 2.148 166 K HA -0.217 4.103 4.320 0.000 0.000 0.213 166 K C 1.755 178.378 176.600 0.040 0.000 1.050 166 K CA 2.040 58.350 56.287 0.039 0.000 0.932 166 K CB -0.254 32.266 32.500 0.034 0.000 0.717 166 K HN 0.461 nan 8.250 nan 0.000 0.462 167 T N 1.296 115.869 114.554 0.032 0.000 2.732 167 T HA -0.137 4.213 4.350 0.000 0.000 0.261 167 T C 1.898 176.619 174.700 0.035 0.000 1.040 167 T CA 1.377 63.496 62.100 0.030 0.000 1.145 167 T CB -0.222 68.660 68.868 0.023 0.000 0.866 167 T HN 0.261 nan 8.240 nan 0.000 0.427 168 Q N 1.485 121.306 119.800 0.035 0.000 2.096 168 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 168 Q C 2.390 178.423 176.000 0.055 0.000 0.982 168 Q CA 1.101 56.928 55.803 0.040 0.000 0.850 168 Q CB -0.633 28.127 28.738 0.037 0.000 0.901 168 Q HN 0.624 nan 8.270 nan 0.000 0.422 169 L N -2.383 118.880 121.223 0.066 0.000 2.509 169 L HA 0.227 4.567 4.340 0.000 0.000 0.222 169 L C 1.903 178.827 176.870 0.090 0.000 1.123 169 L CA 0.725 55.623 54.840 0.095 0.000 0.856 169 L CB -0.081 42.049 42.059 0.119 0.000 0.985 169 L HN 0.055 nan 8.230 nan 0.000 0.456 170 R N 1.334 121.874 120.500 0.067 0.000 2.148 170 R HA -0.103 4.237 4.340 0.000 0.000 0.223 170 R C 2.062 178.391 176.300 0.049 0.000 1.088 170 R CA 1.562 57.697 56.100 0.059 0.000 0.985 170 R CB 0.043 30.371 30.300 0.046 0.000 0.880 170 R HN 0.714 nan 8.270 nan 0.000 0.451 171 E N -0.179 120.048 120.200 0.045 0.000 2.435 171 E HA -0.035 4.316 4.350 0.000 0.000 0.195 171 E C 1.420 178.043 176.600 0.038 0.000 1.029 171 E CA 0.471 56.892 56.400 0.035 0.000 0.865 171 E CB 0.184 29.901 29.700 0.029 0.000 0.833 171 E HN 0.019 nan 8.360 nan 0.000 0.510 172 V N 1.415 121.361 119.914 0.053 0.000 2.591 172 V HA -0.104 4.016 4.120 0.000 0.000 0.249 172 V C 2.499 178.621 176.094 0.047 0.000 1.053 172 V CA 1.516 63.849 62.300 0.054 0.000 1.068 172 V CB -0.228 31.646 31.823 0.085 0.000 0.689 172 V HN 0.470 nan 8.190 nan 0.000 0.462 173 A N 0.224 123.077 122.820 0.056 0.000 1.969 173 A HA -0.010 4.310 4.320 0.000 0.000 0.218 173 A C 2.387 179.984 177.584 0.021 0.000 1.169 173 A CA 1.755 53.821 52.037 0.047 0.000 0.635 173 A CB -0.550 18.486 19.000 0.060 0.000 0.810 173 A HN 0.529 nan 8.150 nan 0.000 0.445 174 A N -0.237 122.595 122.820 0.020 0.000 1.930 174 A HA -0.103 4.217 4.320 0.000 0.000 0.217 174 A C 2.096 179.681 177.584 0.002 0.000 1.175 174 A CA 1.747 53.788 52.037 0.008 0.000 0.627 174 A CB -0.368 18.638 19.000 0.010 0.000 0.815 174 A HN 0.509 nan 8.150 nan 0.000 0.443 175 K N -0.429 119.976 120.400 0.008 0.000 2.288 175 K HA 0.077 4.397 4.320 0.000 0.000 0.201 175 K C 1.212 177.809 176.600 -0.004 0.000 1.048 175 K CA 0.774 57.063 56.287 0.003 0.000 0.956 175 K CB -0.162 32.343 32.500 0.008 0.000 0.746 175 K HN 0.484 nan 8.250 nan 0.000 0.461 176 L N 0.587 121.808 121.223 -0.003 0.000 2.592 176 L HA 0.033 4.373 4.340 0.000 0.000 0.227 176 L C -0.171 176.681 176.870 -0.031 0.000 1.127 176 L CA -0.088 54.745 54.840 -0.013 0.000 0.884 176 L CB 0.041 42.100 42.059 -0.001 0.000 1.065 176 L HN 0.249 nan 8.230 nan 0.000 0.457 177 D N 0.892 121.276 120.400 -0.027 0.000 2.990 177 D HA -0.208 4.432 4.640 0.000 0.000 0.245 177 D C 0.012 176.273 176.300 -0.064 0.000 1.120 177 D CA 0.649 54.626 54.000 -0.039 0.000 0.838 177 D CB -0.970 39.803 40.800 -0.044 0.000 1.000 177 D HN 0.263 nan 8.370 nan 0.000 0.420 178 L N 0.353 121.547 121.223 -0.049 0.000 3.386 178 L HA 0.185 4.525 4.340 0.000 0.000 0.307 178 L C 2.081 178.932 176.870 -0.032 0.000 1.235 178 L CA -0.097 54.703 54.840 -0.067 0.000 1.056 178 L CB 0.222 42.247 42.059 -0.057 0.000 1.453 178 L HN -0.002 nan 8.230 nan 0.000 0.615 179 S N 1.644 117.333 115.700 -0.018 0.000 2.389 179 S HA -0.232 4.238 4.470 0.000 0.000 0.231 179 S C 1.886 176.482 174.600 -0.007 0.000 1.052 179 S CA 2.224 60.421 58.200 -0.005 0.000 1.053 179 S CB -0.461 62.736 63.200 -0.004 0.000 0.886 179 S HN 0.714 nan 8.310 nan 0.000 0.456 180 N N 1.249 119.937 118.700 -0.020 0.000 2.192 180 N HA -0.125 4.615 4.740 0.000 0.000 0.188 180 N C 1.504 177.007 175.510 -0.012 0.000 1.013 180 N CA 1.554 54.593 53.050 -0.018 0.000 0.863 180 N CB -0.506 37.963 38.487 -0.030 0.000 0.990 180 N HN 0.446 nan 8.380 nan 0.000 0.430 181 V N -1.133 118.773 119.914 -0.014 0.000 3.578 181 V HA 0.466 4.586 4.120 0.000 0.000 0.290 181 V C 1.690 177.800 176.094 0.026 0.000 1.376 181 V CA 0.684 62.985 62.300 0.002 0.000 1.083 181 V CB -0.018 31.799 31.823 -0.010 0.000 0.911 181 V HN 0.482 nan 8.190 nan 0.000 0.433 182 A N -0.674 122.161 122.820 0.026 0.000 1.969 182 A HA 0.148 4.469 4.320 0.000 0.000 0.205 182 A C 1.665 179.271 177.584 0.037 0.000 1.364 182 A CA 0.888 52.950 52.037 0.043 0.000 0.756 182 A CB -0.332 18.698 19.000 0.049 0.000 0.988 182 A HN 0.453 nan 8.150 nan 0.000 0.490 183 D N 0.750 121.166 120.400 0.026 0.000 2.239 183 D HA -0.142 4.498 4.640 0.000 0.000 0.202 183 D C 1.765 178.079 176.300 0.024 0.000 0.993 183 D CA 2.052 56.066 54.000 0.023 0.000 0.874 183 D CB -0.398 40.411 40.800 0.015 0.000 0.922 183 D HN 0.609 nan 8.370 nan 0.000 0.464 184 T N -2.693 111.876 114.554 0.024 0.000 3.105 184 T HA 0.144 4.494 4.350 0.000 0.000 0.253 184 T C 0.429 175.147 174.700 0.031 0.000 1.047 184 T CA -0.448 61.666 62.100 0.024 0.000 0.944 184 T CB 0.431 69.311 68.868 0.020 0.000 1.016 184 T HN -0.184 nan 8.240 nan 0.000 0.544 185 E N 1.181 121.404 120.200 0.038 0.000 2.134 185 E HA 0.401 4.751 4.350 0.000 0.000 0.278 185 E C 0.213 176.840 176.600 0.046 0.000 0.959 185 E CA -0.343 56.085 56.400 0.048 0.000 0.783 185 E CB 1.546 31.282 29.700 0.061 0.000 1.095 185 E HN 0.083 nan 8.360 nan 0.000 0.399 186 E N 2.673 122.899 120.200 0.043 0.000 2.501 186 E HA 0.112 4.462 4.350 0.000 0.000 0.201 186 E C -1.018 175.607 176.600 0.042 0.000 1.016 186 E CA -0.021 56.402 56.400 0.038 0.000 0.920 186 E CB 0.245 29.963 29.700 0.030 0.000 1.023 186 E HN 0.470 nan 8.360 nan 0.000 0.474 187 D N -0.125 120.307 120.400 0.053 0.000 2.412 187 D HA 0.118 4.758 4.640 0.000 0.000 0.224 187 D C 1.177 177.516 176.300 0.065 0.000 1.093 187 D CA -0.219 53.816 54.000 0.057 0.000 0.850 187 D CB 0.580 41.421 40.800 0.069 0.000 1.046 187 D HN -0.080 nan 8.370 nan 0.000 0.507 188 R N 3.026 123.557 120.500 0.052 0.000 2.103 188 R HA -0.216 4.124 4.340 0.000 0.000 0.242 188 R C 0.746 177.087 176.300 0.069 0.000 1.142 188 R CA 1.692 57.823 56.100 0.053 0.000 0.960 188 R CB 0.064 30.383 30.300 0.032 0.000 0.858 188 R HN 0.503 nan 8.270 nan 0.000 0.439 189 D N -0.772 119.668 120.400 0.066 0.000 2.097 189 D HA -0.088 4.552 4.640 0.000 0.000 0.197 189 D C 1.591 177.967 176.300 0.127 0.000 0.984 189 D CA 1.671 55.720 54.000 0.081 0.000 0.826 189 D CB -0.175 40.665 40.800 0.067 0.000 0.973 189 D HN 0.212 nan 8.370 nan 0.000 0.460 190 T N 0.439 115.069 114.554 0.126 0.000 2.833 190 T HA -0.076 4.274 4.350 0.000 0.000 0.269 190 T C 2.085 176.880 174.700 0.158 0.000 1.054 190 T CA 0.490 62.676 62.100 0.144 0.000 1.135 190 T CB -0.122 68.822 68.868 0.127 0.000 0.869 190 T HN 0.141 nan 8.240 nan 0.000 0.466 191 L N 0.156 121.466 121.223 0.144 0.000 2.027 191 L HA -0.062 4.278 4.340 0.000 0.000 0.206 191 L C 2.369 179.378 176.870 0.231 0.000 1.074 191 L CA 0.702 55.639 54.840 0.161 0.000 0.745 191 L CB -0.527 41.608 42.059 0.127 0.000 0.898 191 L HN 0.214 nan 8.230 nan 0.000 0.433 192 L N -0.202 121.162 121.223 0.235 0.000 2.012 192 L HA -0.253 4.087 4.340 0.000 0.000 0.210 192 L C 2.681 179.849 176.870 0.496 0.000 1.073 192 L CA 1.778 56.831 54.840 0.355 0.000 0.748 192 L CB -1.237 40.954 42.059 0.220 0.000 0.891 192 L HN 0.345 nan 8.230 nan 0.000 0.431 193 Q N -1.031 118.988 119.800 0.365 0.000 2.096 193 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 193 Q C 2.382 178.575 176.000 0.323 0.000 0.982 193 Q CA 1.254 57.278 55.803 0.368 0.000 0.850 193 Q CB -0.278 28.613 28.738 0.255 0.000 0.901 193 Q HN 0.455 nan 8.270 nan 0.000 0.422 194 L N 0.366 121.762 121.223 0.288 0.000 2.012 194 L HA -0.234 4.106 4.340 0.000 0.000 0.210 194 L C 2.023 179.088 176.870 0.326 0.000 1.073 194 L CA 1.028 56.062 54.840 0.323 0.000 0.748 194 L CB -0.080 42.136 42.059 0.261 0.000 0.891 194 L HN 0.255 nan 8.230 nan 0.000 0.431 195 L N -1.315 120.084 121.223 0.294 0.000 2.109 195 L HA -0.204 4.137 4.340 0.000 0.000 0.207 195 L C 2.172 179.038 176.870 -0.006 0.000 1.086 195 L CA 1.623 56.576 54.840 0.189 0.000 0.760 195 L CB -0.988 41.254 42.059 0.304 0.000 0.910 195 L HN 0.186 nan 8.230 nan 0.000 0.437 196 F N 0.322 120.268 119.950 -0.006 0.000 2.084 196 F HA -0.215 4.312 4.527 0.000 0.000 0.296 196 F C 2.444 178.090 175.800 -0.257 0.000 1.111 196 F CA 1.969 59.838 58.000 -0.218 0.000 1.224 196 F CB -0.623 38.459 39.000 0.136 0.000 0.991 196 F HN -0.019 nan 8.300 nan 0.000 0.471 197 T N 0.025 114.458 114.554 -0.203 0.000 2.881 197 T HA -0.163 4.187 4.350 0.000 0.000 0.270 197 T C 1.423 175.623 174.700 -0.834 0.000 1.068 197 T CA 1.664 63.424 62.100 -0.566 0.000 1.131 197 T CB -0.481 68.047 68.868 -0.567 0.000 0.871 197 T HN 0.264 nan 8.240 nan 0.000 0.479 198 F N -0.584 119.263 119.950 -0.173 0.000 2.724 198 F HA 0.387 4.914 4.527 0.000 0.000 0.306 198 F C 2.240 177.908 175.800 -0.220 0.000 1.100 198 F CA -0.361 57.540 58.000 -0.165 0.000 1.255 198 F CB 0.427 39.379 39.000 -0.081 0.000 1.072 198 F HN 0.149 nan 8.300 nan 0.000 0.589 199 G N -0.472 108.218 108.800 -0.184 0.000 2.720 199 G HA2 0.078 4.038 3.960 0.000 0.000 0.204 199 G HA3 0.078 4.038 3.960 0.000 0.000 0.204 199 G C 1.303 175.952 174.900 -0.419 0.000 1.113 199 G CA 0.649 45.602 45.100 -0.246 0.000 0.805 199 G HN 0.104 nan 8.290 nan 0.000 0.536 200 V N 0.265 119.768 119.914 -0.685 0.000 2.690 200 V HA 0.067 4.187 4.120 0.000 0.000 0.240 200 V C 2.349 177.858 176.094 -0.975 0.000 1.078 200 V CA 1.078 62.850 62.300 -0.879 0.000 1.102 200 V CB -0.283 30.930 31.823 -1.016 0.000 0.800 200 V HN 0.262 nan 8.190 nan 0.000 0.479 201 E N 1.072 120.593 120.200 -1.132 0.000 2.086 201 E HA -0.210 4.140 4.350 0.000 0.000 0.200 201 E C -0.445 175.803 176.600 -0.587 0.000 1.012 201 E CA 2.062 57.891 56.400 -0.950 0.000 0.812 201 E CB -1.026 28.169 29.700 -0.841 0.000 0.743 201 E HN 0.546 nan 8.360 nan 0.000 0.453 202 P HA -0.078 nan 4.420 nan 0.000 0.230 202 P C -0.084 177.045 177.300 -0.286 0.000 1.158 202 P CA 1.165 64.093 63.100 -0.287 0.000 0.769 202 P CB 0.026 31.620 31.700 -0.176 0.000 0.807 203 N N -1.022 117.427 118.700 -0.417 0.000 2.236 203 N HA 0.104 4.844 4.740 0.000 0.000 0.196 203 N C 0.361 175.576 175.510 -0.490 0.000 1.114 203 N CA -0.018 52.793 53.050 -0.399 0.000 0.859 203 N CB 0.187 38.414 38.487 -0.432 0.000 0.982 203 N HN 0.069 nan 8.380 nan 0.000 0.493 204 I N 0.186 120.455 120.570 -0.501 0.000 2.677 204 I HA 0.300 4.470 4.170 0.000 0.000 0.305 204 I C 1.314 177.345 176.117 -0.143 0.000 0.988 204 I CA -0.333 60.751 61.300 -0.361 0.000 1.260 204 I CB 0.475 38.211 38.000 -0.439 0.000 1.410 204 I HN 0.237 nan 8.210 nan 0.000 0.523 205 G N 4.579 113.373 108.800 -0.009 0.000 2.393 205 G HA2 -0.311 3.649 3.960 0.000 0.000 0.299 205 G HA3 -0.311 3.649 3.960 0.000 0.000 0.299 205 G C 0.939 175.870 174.900 0.052 0.000 0.990 205 G CA 0.538 45.700 45.100 0.104 0.000 1.118 205 G HN 0.641 nan 8.290 nan 0.000 0.513 206 K N -0.349 120.062 120.400 0.017 0.000 2.067 206 K HA 0.095 4.415 4.320 0.000 0.000 0.203 206 K C 2.368 178.973 176.600 0.008 0.000 1.048 206 K CA 1.490 57.758 56.287 -0.031 0.000 0.954 206 K CB -0.027 32.460 32.500 -0.022 0.000 0.737 206 K HN 0.374 nan 8.250 nan 0.000 0.444 207 E N 0.589 120.842 120.200 0.089 0.000 2.127 207 E HA 0.031 4.381 4.350 0.000 0.000 0.191 207 E C 0.043 176.798 176.600 0.259 0.000 0.964 207 E CA 0.803 57.278 56.400 0.125 0.000 0.832 207 E CB 0.249 30.003 29.700 0.089 0.000 0.790 207 E HN 0.374 nan 8.360 nan 0.000 0.465 208 K N 0.366 120.932 120.400 0.278 0.000 2.466 208 K HA 0.501 4.821 4.320 0.000 0.000 0.260 208 K C -2.869 173.871 176.600 0.234 0.000 1.011 208 K CA -2.114 54.310 56.287 0.227 0.000 0.871 208 K CB 2.118 34.671 32.500 0.089 0.000 1.404 208 K HN -0.280 nan 8.250 nan 0.000 0.450 209 P HA 0.042 nan 4.420 nan 0.000 0.272 209 P C -0.782 176.561 177.300 0.071 0.000 1.230 209 P CA -0.051 63.036 63.100 -0.020 0.000 0.788 209 P CB 0.614 32.109 31.700 -0.341 0.000 0.949 210 T N 2.282 116.891 114.554 0.092 0.000 2.840 210 T HA 0.432 4.782 4.350 0.000 0.000 0.287 210 T C -0.495 174.310 174.700 0.175 0.000 0.991 210 T CA -0.087 62.115 62.100 0.170 0.000 0.964 210 T CB 0.157 69.141 68.868 0.192 0.000 0.954 210 T HN 0.096 nan 8.240 nan 0.000 0.438 211 F N 2.308 122.415 119.950 0.261 0.000 2.396 211 F HA 0.550 5.077 4.527 0.000 0.000 0.343 211 F C 0.209 176.252 175.800 0.405 0.000 1.104 211 F CA -0.548 57.640 58.000 0.314 0.000 1.161 211 F CB 1.199 40.312 39.000 0.189 0.000 1.146 211 F HN 0.171 nan 8.300 nan 0.000 0.522 212 V N 5.221 125.555 119.914 0.701 0.000 2.409 212 V HA 0.323 4.443 4.120 0.000 0.000 0.290 212 V C -0.711 175.792 176.094 0.683 0.000 1.017 212 V CA -0.909 61.719 62.300 0.548 0.000 0.841 212 V CB 0.647 32.789 31.823 0.531 0.000 1.003 212 V HN 0.645 nan 8.190 nan 0.000 0.426 213 Y N 1.426 121.999 120.300 0.456 0.000 2.732 213 Y HA 0.717 5.267 4.550 0.000 0.000 0.327 213 Y C 0.697 176.843 175.900 0.411 0.000 1.162 213 Y CA -1.444 56.923 58.100 0.446 0.000 1.238 213 Y CB 0.367 38.934 38.460 0.178 0.000 1.443 213 Y HN 0.538 nan 8.280 nan 0.000 0.584 214 H N -0.686 118.722 119.070 0.562 0.000 2.692 214 H HA -0.175 4.381 4.556 0.000 0.000 0.316 214 H C -0.918 174.510 175.328 0.166 0.000 1.176 214 H CA 0.123 56.368 56.048 0.327 0.000 1.142 214 H CB -1.820 28.097 29.762 0.260 0.000 1.475 214 H HN 0.552 nan 8.280 nan 0.000 0.423 215 F N 0.448 120.427 119.950 0.049 0.000 2.535 215 F HA 0.145 4.672 4.527 0.000 0.000 0.332 215 F C -1.097 174.487 175.800 -0.360 0.000 1.208 215 F CA -1.513 56.264 58.000 -0.372 0.000 1.330 215 F CB -0.187 38.627 39.000 -0.310 0.000 1.167 215 F HN 0.019 nan 8.300 nan 0.000 0.597 216 P HA 0.039 nan 4.420 nan 0.000 0.269 216 P C -0.221 177.020 177.300 -0.098 0.000 1.209 216 P CA 0.417 63.381 63.100 -0.227 0.000 0.776 216 P CB 0.625 32.159 31.700 -0.277 0.000 0.876 217 A N 2.435 125.214 122.820 -0.068 0.000 1.986 217 A HA -0.218 4.102 4.320 0.000 0.000 0.220 217 A C 2.352 179.895 177.584 -0.069 0.000 1.171 217 A CA 2.341 54.343 52.037 -0.058 0.000 0.640 217 A CB -1.576 17.398 19.000 -0.044 0.000 0.811 217 A HN 0.534 nan 8.150 nan 0.000 0.451 218 S N -0.824 114.839 115.700 -0.061 0.000 2.447 218 S HA -0.122 4.348 4.470 0.000 0.000 0.233 218 S C 1.528 176.099 174.600 -0.048 0.000 1.006 218 S CA 1.281 59.451 58.200 -0.049 0.000 0.957 218 S CB -0.283 62.898 63.200 -0.032 0.000 0.773 218 S HN 0.721 nan 8.310 nan 0.000 0.507 219 Q N -0.161 119.606 119.800 -0.055 0.000 2.189 219 Q HA 0.405 4.745 4.340 0.000 0.000 0.221 219 Q C 1.646 177.589 176.000 -0.095 0.000 0.848 219 Q CA 0.182 55.959 55.803 -0.043 0.000 1.007 219 Q CB 0.416 29.152 28.738 -0.004 0.000 1.116 219 Q HN 0.534 nan 8.270 nan 0.000 0.481 220 A N 0.674 123.416 122.820 -0.130 0.000 1.933 220 A HA -0.185 4.135 4.320 0.000 0.000 0.218 220 A C 1.520 178.886 177.584 -0.362 0.000 1.175 220 A CA 1.396 53.298 52.037 -0.225 0.000 0.628 220 A CB -0.201 18.671 19.000 -0.213 0.000 0.814 220 A HN 0.408 nan 8.150 nan 0.000 0.444 221 S N -2.772 112.780 115.700 -0.247 0.000 4.157 221 S HA -0.265 4.205 4.470 0.000 0.000 0.578 221 S C 0.452 174.848 174.600 -0.340 0.000 1.867 221 S CA 1.760 59.832 58.200 -0.214 0.000 4.249 221 S CB -1.569 61.556 63.200 -0.125 0.000 0.208 221 S HN 0.820 nan 8.310 nan 0.000 0.457 222 L N 2.012 122.876 121.223 -0.598 0.000 3.014 222 L HA 0.692 5.032 4.340 0.000 0.000 0.263 222 L C 0.667 177.088 176.870 -0.748 0.000 1.207 222 L CA 0.865 55.406 54.840 -0.498 0.000 1.017 222 L CB 0.138 42.153 42.059 -0.074 0.000 1.360 222 L HN 0.645 nan 8.230 nan 0.000 0.560 223 A N -0.743 121.432 122.820 -1.075 0.000 2.271 223 A HA 0.578 4.898 4.320 0.000 0.000 0.288 223 A C 0.133 177.513 177.584 -0.341 0.000 1.094 223 A CA -0.350 51.260 52.037 -0.711 0.000 0.828 223 A CB 0.418 19.014 19.000 -0.674 0.000 1.091 223 A HN 0.293 nan 8.150 nan 0.000 0.493 224 Q N 0.070 119.747 119.800 -0.205 0.000 2.368 224 Q HA 0.323 4.663 4.340 0.000 0.000 0.237 224 Q C -0.484 175.441 176.000 -0.124 0.000 0.987 224 Q CA -0.393 55.304 55.803 -0.177 0.000 0.896 224 Q CB 0.811 29.426 28.738 -0.204 0.000 1.241 224 Q HN 0.551 nan 8.270 nan 0.000 0.485 225 I N 1.038 121.529 120.570 -0.132 0.000 2.472 225 I HA 0.066 4.237 4.170 0.000 0.000 0.290 225 I C 0.702 176.746 176.117 -0.121 0.000 1.016 225 I CA 0.083 61.311 61.300 -0.120 0.000 1.348 225 I CB 1.323 39.233 38.000 -0.151 0.000 1.417 225 I HN 0.577 nan 8.210 nan 0.000 0.521 226 S N 3.084 118.736 115.700 -0.081 0.000 2.568 226 S HA 0.059 4.529 4.470 0.000 0.000 0.282 226 S C 1.401 175.868 174.600 -0.222 0.000 1.338 226 S CA 0.169 58.336 58.200 -0.055 0.000 1.045 226 S CB 0.533 63.730 63.200 -0.006 0.000 0.873 226 S HN 0.782 nan 8.310 nan 0.000 0.516 227 T N 1.657 116.135 114.554 -0.126 0.000 3.009 227 T HA 0.053 4.404 4.350 0.000 0.000 0.258 227 T C 1.316 175.999 174.700 -0.028 0.000 1.063 227 T CA 0.394 62.402 62.100 -0.153 0.000 1.139 227 T CB -0.228 68.624 68.868 -0.026 0.000 0.890 227 T HN 0.692 nan 8.240 nan 0.000 0.471 228 E N 2.153 122.369 120.200 0.027 0.000 1.999 228 E HA -0.029 4.321 4.350 0.000 0.000 0.194 228 E C 0.535 177.205 176.600 0.117 0.000 0.995 228 E CA 0.855 57.302 56.400 0.079 0.000 0.825 228 E CB -0.593 29.149 29.700 0.070 0.000 0.777 228 E HN 0.422 nan 8.360 nan 0.000 0.459 229 D N 0.289 120.716 120.400 0.045 0.000 2.443 229 D HA 0.074 4.715 4.640 0.000 0.000 0.221 229 D C -0.084 176.249 176.300 0.055 0.000 1.097 229 D CA -0.347 53.685 54.000 0.054 0.000 0.865 229 D CB 0.328 41.100 40.800 -0.048 0.000 1.034 229 D HN 0.015 nan 8.370 nan 0.000 0.511 230 H N 2.110 121.160 119.070 -0.033 0.000 2.567 230 H HA 0.058 4.615 4.556 0.000 0.000 0.276 230 H C 1.336 176.640 175.328 -0.040 0.000 1.016 230 H CA 0.736 56.765 56.048 -0.032 0.000 1.186 230 H CB 0.271 30.017 29.762 -0.027 0.000 1.351 230 H HN 0.319 nan 8.280 nan 0.000 0.605 231 R N -0.134 120.396 120.500 0.051 0.000 2.223 231 R HA 0.098 4.438 4.340 0.000 0.000 0.198 231 R C 0.340 176.620 176.300 -0.033 0.000 0.984 231 R CA 0.485 56.586 56.100 0.001 0.000 1.018 231 R CB 0.715 31.009 30.300 -0.010 0.000 0.945 231 R HN 0.168 nan 8.270 nan 0.000 0.479 232 V N -2.853 117.031 119.914 -0.049 0.000 3.019 232 V HA 0.893 5.013 4.120 0.000 0.000 0.317 232 V C -0.440 175.671 176.094 0.028 0.000 1.094 232 V CA -1.411 60.873 62.300 -0.028 0.000 1.000 232 V CB 1.790 33.560 31.823 -0.089 0.000 1.060 232 V HN 0.011 nan 8.190 nan 0.000 0.443 233 A N 0.965 123.853 122.820 0.113 0.000 2.330 233 A HA 0.776 5.096 4.320 0.000 0.000 0.329 233 A C 0.171 177.903 177.584 0.247 0.000 1.135 233 A CA -0.670 51.428 52.037 0.102 0.000 0.817 233 A CB 1.228 20.231 19.000 0.004 0.000 1.269 233 A HN 0.853 nan 8.150 nan 0.000 0.469 234 E N 1.032 121.335 120.200 0.172 0.000 2.705 234 E HA 0.031 4.381 4.350 0.000 0.000 0.272 234 E C 0.041 176.783 176.600 0.237 0.000 1.528 234 E CA 0.204 56.730 56.400 0.209 0.000 1.750 234 E CB -0.423 29.398 29.700 0.202 0.000 1.439 234 E HN 0.473 nan 8.360 nan 0.000 0.449 235 R N 1.293 121.951 120.500 0.263 0.000 2.664 235 R HA 0.472 4.812 4.340 0.000 0.000 0.286 235 R C -0.893 175.634 176.300 0.379 0.000 0.967 235 R CA -0.556 55.697 56.100 0.256 0.000 0.933 235 R CB 0.828 31.165 30.300 0.062 0.000 1.146 235 R HN 0.002 nan 8.270 nan 0.000 0.468 236 F N 0.095 120.136 119.950 0.152 0.000 2.645 236 F HA 0.609 5.136 4.527 0.000 0.000 0.310 236 F C -1.499 174.369 175.800 0.113 0.000 1.102 236 F CA -0.892 57.281 58.000 0.289 0.000 0.952 236 F CB 1.754 40.947 39.000 0.322 0.000 1.326 236 F HN 0.454 nan 8.300 nan 0.000 0.456 237 E N 1.194 121.716 120.200 0.538 0.000 2.408 237 E HA 0.622 4.972 4.350 0.000 0.000 0.275 237 E C -1.860 174.829 176.600 0.148 0.000 0.935 237 E CA -1.240 55.233 56.400 0.120 0.000 0.775 237 E CB 3.259 32.961 29.700 0.003 0.000 1.277 237 E HN 0.625 nan 8.360 nan 0.000 0.455 238 V N 2.377 122.089 119.914 -0.337 0.000 2.638 238 V HA 0.533 4.653 4.120 0.000 0.000 0.306 238 V C -1.928 173.815 176.094 -0.585 0.000 1.052 238 V CA -0.390 61.608 62.300 -0.503 0.000 0.885 238 V CB 0.977 32.281 31.823 -0.866 0.000 0.999 238 V HN 0.563 nan 8.190 nan 0.000 0.424 239 Y N 5.719 125.977 120.300 -0.070 0.000 2.524 239 Y HA 0.766 5.316 4.550 0.000 0.000 0.344 239 Y C -0.875 175.057 175.900 0.052 0.000 1.012 239 Y CA -1.042 57.048 58.100 -0.017 0.000 1.068 239 Y CB 1.942 40.395 38.460 -0.012 0.000 1.249 239 Y HN 0.663 nan 8.280 nan 0.000 0.468 240 Y N 1.888 122.200 120.300 0.020 0.000 2.442 240 Y HA 0.343 4.893 4.550 0.000 0.000 0.330 240 Y C -0.489 175.378 175.900 -0.055 0.000 1.100 240 Y CA -2.123 55.959 58.100 -0.030 0.000 1.034 240 Y CB 1.338 39.763 38.460 -0.058 0.000 1.285 240 Y HN 0.636 nan 8.280 nan 0.000 0.440 241 K N 4.054 124.160 120.400 -0.491 0.000 3.012 241 K HA -0.208 4.112 4.320 0.000 0.000 0.259 241 K C 0.846 177.292 176.600 -0.257 0.000 0.989 241 K CA 1.292 57.305 56.287 -0.457 0.000 0.728 241 K CB -1.732 30.404 32.500 -0.606 0.000 1.260 241 K HN 1.631 nan 8.250 nan 0.000 0.480 242 G N -0.499 108.194 108.800 -0.178 0.000 2.148 242 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 242 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 242 G C 0.073 174.869 174.900 -0.174 0.000 0.981 242 G CA 0.340 45.342 45.100 -0.163 0.000 0.670 242 G HN 0.297 nan 8.290 nan 0.000 0.528 243 I N 0.627 121.102 120.570 -0.159 0.000 2.404 243 I HA 0.380 4.550 4.170 0.000 0.000 0.293 243 I C 0.437 176.531 176.117 -0.039 0.000 0.992 243 I CA -1.518 59.651 61.300 -0.218 0.000 1.149 243 I CB 1.575 39.386 38.000 -0.316 0.000 1.315 243 I HN 0.225 nan 8.210 nan 0.000 0.446 244 E N 5.408 125.592 120.200 -0.027 0.000 2.217 244 E HA 0.195 4.545 4.350 0.000 0.000 0.279 244 E C 0.139 176.642 176.600 -0.162 0.000 1.068 244 E CA -0.110 56.260 56.400 -0.049 0.000 0.882 244 E CB 0.876 30.598 29.700 0.036 0.000 1.039 244 E HN 0.577 nan 8.360 nan 0.000 0.418 245 L N 3.301 124.392 121.223 -0.219 0.000 2.316 245 L HA 0.350 4.690 4.340 0.000 0.000 0.207 245 L C 0.587 177.374 176.870 -0.137 0.000 1.070 245 L CA 0.306 55.056 54.840 -0.149 0.000 0.820 245 L CB 0.360 42.348 42.059 -0.117 0.000 0.992 245 L HN 0.513 nan 8.230 nan 0.000 0.466 246 A N -0.546 122.151 122.820 -0.205 0.000 2.608 246 A HA 0.607 4.927 4.320 0.000 0.000 0.292 246 A C -1.680 175.731 177.584 -0.289 0.000 1.066 246 A CA -0.465 51.461 52.037 -0.185 0.000 0.676 246 A CB 1.407 20.344 19.000 -0.104 0.000 1.277 246 A HN 0.025 nan 8.150 nan 0.000 0.413 247 N N -0.395 118.081 118.700 -0.374 0.000 2.352 247 N HA 0.705 5.445 4.740 0.000 0.000 0.291 247 N C -0.394 174.601 175.510 -0.858 0.000 1.040 247 N CA 0.581 53.313 53.050 -0.530 0.000 0.864 247 N CB 2.041 40.313 38.487 -0.358 0.000 1.440 247 N HN 1.259 nan 8.380 nan 0.000 0.483 248 G N 0.836 108.859 108.800 -1.294 0.000 2.695 248 G HA2 0.784 4.744 3.960 0.000 0.000 0.290 248 G HA3 0.784 4.744 3.960 0.000 0.000 0.290 248 G C -1.728 172.496 174.900 -1.127 0.000 1.410 248 G CA -0.691 43.525 45.100 -1.473 0.000 0.844 248 G HN 0.446 nan 8.290 nan 0.000 0.478 249 F N -2.529 117.194 119.950 -0.379 0.000 2.807 249 F HA 0.488 5.015 4.527 0.000 0.000 0.316 249 F C -0.655 175.171 175.800 0.045 0.000 1.162 249 F CA -1.496 56.437 58.000 -0.110 0.000 0.910 249 F CB 1.129 40.068 39.000 -0.101 0.000 1.314 249 F HN 0.671 nan 8.300 nan 0.000 0.454 250 H N 1.947 121.165 119.070 0.247 0.000 3.015 250 H HA 0.180 4.736 4.556 0.000 0.000 0.268 250 H C -0.404 175.022 175.328 0.164 0.000 1.113 250 H CA -0.560 55.577 56.048 0.149 0.000 1.479 250 H CB 0.600 30.407 29.762 0.074 0.000 1.493 250 H HN 0.429 nan 8.280 nan 0.000 0.486 251 E N 3.762 124.168 120.200 0.343 0.000 2.452 251 E HA -0.091 4.259 4.350 0.000 0.000 0.261 251 E C -0.134 176.453 176.600 -0.023 0.000 0.987 251 E CA -0.216 56.308 56.400 0.207 0.000 0.926 251 E CB 0.869 30.721 29.700 0.254 0.000 0.934 251 E HN 0.429 nan 8.360 nan 0.000 0.452 252 L N 3.068 124.241 121.223 -0.084 0.000 2.360 252 L HA 0.082 4.422 4.340 0.000 0.000 0.276 252 L C 1.026 177.833 176.870 -0.104 0.000 1.121 252 L CA 0.544 55.295 54.840 -0.148 0.000 0.845 252 L CB 0.704 42.643 42.059 -0.200 0.000 1.143 252 L HN 0.586 nan 8.230 nan 0.000 0.452 253 T N -1.016 113.475 114.554 -0.104 0.000 3.085 253 T HA 0.180 4.530 4.350 0.000 0.000 0.264 253 T C 0.199 174.855 174.700 -0.073 0.000 1.019 253 T CA -0.288 61.770 62.100 -0.070 0.000 0.910 253 T CB -0.391 68.452 68.868 -0.042 0.000 1.059 253 T HN 0.565 nan 8.240 nan 0.000 0.542 254 D N 1.503 121.847 120.400 -0.093 0.000 2.380 254 D HA 0.563 5.203 4.640 0.000 0.000 0.230 254 D C 1.382 177.626 176.300 -0.092 0.000 1.154 254 D CA -0.210 53.740 54.000 -0.084 0.000 0.859 254 D CB 1.321 42.068 40.800 -0.087 0.000 1.045 254 D HN 0.165 nan 8.370 nan 0.000 0.495 255 A N 5.388 128.166 122.820 -0.070 0.000 1.892 255 A HA -0.243 4.077 4.320 0.000 0.000 0.218 255 A C 2.172 179.713 177.584 -0.072 0.000 1.188 255 A CA 1.670 53.668 52.037 -0.065 0.000 0.631 255 A CB -0.393 18.581 19.000 -0.042 0.000 0.822 255 A HN 0.680 nan 8.150 nan 0.000 0.447 256 R N -0.591 119.870 120.500 -0.064 0.000 2.103 256 R HA -0.228 4.112 4.340 0.000 0.000 0.234 256 R C 2.352 178.599 176.300 -0.088 0.000 1.132 256 R CA 2.138 58.201 56.100 -0.061 0.000 0.925 256 R CB -0.405 29.865 30.300 -0.050 0.000 0.842 256 R HN 0.737 nan 8.270 nan 0.000 0.430 257 E N -0.355 119.781 120.200 -0.107 0.000 2.118 257 E HA -0.300 4.050 4.350 0.000 0.000 0.195 257 E C 2.006 178.475 176.600 -0.217 0.000 0.992 257 E CA 1.600 57.916 56.400 -0.140 0.000 0.804 257 E CB 0.025 29.643 29.700 -0.135 0.000 0.741 257 E HN 0.247 nan 8.360 nan 0.000 0.458 258 Q N 0.836 120.485 119.800 -0.252 0.000 2.124 258 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 258 Q C 1.945 177.638 176.000 -0.513 0.000 0.977 258 Q CA 2.103 57.642 55.803 -0.439 0.000 0.850 258 Q CB -0.200 28.333 28.738 -0.342 0.000 0.901 258 Q HN 0.365 nan 8.270 nan 0.000 0.429 259 Q N -0.673 119.006 119.800 -0.201 0.000 2.119 259 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 259 Q C 2.037 178.001 176.000 -0.060 0.000 0.972 259 Q CA 1.462 57.245 55.803 -0.034 0.000 0.847 259 Q CB 0.030 28.778 28.738 0.017 0.000 0.903 259 Q HN 0.541 nan 8.270 nan 0.000 0.433 260 Q N -0.179 119.554 119.800 -0.110 0.000 2.050 260 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 260 Q C 2.169 178.106 176.000 -0.105 0.000 0.980 260 Q CA 1.511 57.263 55.803 -0.084 0.000 0.840 260 Q CB -0.033 28.654 28.738 -0.085 0.000 0.898 260 Q HN 0.342 nan 8.270 nan 0.000 0.424 261 R N -0.219 120.153 120.500 -0.213 0.000 2.091 261 R HA -0.144 4.196 4.340 0.000 0.000 0.238 261 R C 2.104 178.335 176.300 -0.115 0.000 1.136 261 R CA 1.366 57.333 56.100 -0.222 0.000 0.959 261 R CB -0.325 29.754 30.300 -0.367 0.000 0.856 261 R HN 0.207 nan 8.270 nan 0.000 0.437 262 F N 1.336 121.259 119.950 -0.046 0.000 2.171 262 F HA -0.124 4.403 4.527 0.000 0.000 0.300 262 F C 2.191 177.972 175.800 -0.032 0.000 1.090 262 F CA 1.026 59.007 58.000 -0.032 0.000 1.293 262 F CB -0.614 38.367 39.000 -0.031 0.000 1.013 262 F HN 0.064 nan 8.300 nan 0.000 0.486 263 E N -0.327 119.955 120.200 0.137 0.000 2.106 263 E HA -0.263 4.087 4.350 0.000 0.000 0.192 263 E C 2.186 178.805 176.600 0.032 0.000 0.984 263 E CA 1.139 57.578 56.400 0.065 0.000 0.806 263 E CB -0.254 29.466 29.700 0.034 0.000 0.750 263 E HN 0.481 nan 8.360 nan 0.000 0.458 264 Q N 0.818 120.625 119.800 0.012 0.000 2.079 264 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 264 Q C 1.367 177.367 176.000 0.000 0.000 0.974 264 Q CA 1.609 57.408 55.803 -0.006 0.000 0.840 264 Q CB 0.138 28.860 28.738 -0.027 0.000 0.898 264 Q HN 0.152 nan 8.270 nan 0.000 0.430 265 D N 0.384 120.799 120.400 0.024 0.000 2.158 265 D HA -0.165 4.475 4.640 0.000 0.000 0.197 265 D C 1.535 177.831 176.300 -0.006 0.000 0.995 265 D CA 0.958 54.969 54.000 0.019 0.000 0.846 265 D CB -0.314 40.535 40.800 0.082 0.000 0.941 265 D HN 0.311 nan 8.370 nan 0.000 0.456 266 N N 0.314 119.017 118.700 0.006 0.000 2.270 266 N HA -0.053 4.687 4.740 0.000 0.000 0.181 266 N C 1.854 177.346 175.510 -0.030 0.000 1.016 266 N CA 0.382 53.416 53.050 -0.026 0.000 0.870 266 N CB 0.004 38.483 38.487 -0.014 0.000 0.979 266 N HN 0.142 nan 8.380 nan 0.000 0.431 267 R N 1.045 121.535 120.500 -0.017 0.000 2.073 267 R HA 0.070 4.410 4.340 0.000 0.000 0.229 267 R C 2.034 178.321 176.300 -0.022 0.000 1.120 267 R CA 1.106 57.196 56.100 -0.017 0.000 0.967 267 R CB 0.139 30.433 30.300 -0.011 0.000 0.862 267 R HN 0.154 nan 8.270 nan 0.000 0.436 268 K N -0.292 120.093 120.400 -0.026 0.000 2.057 268 K HA -0.109 4.211 4.320 0.000 0.000 0.206 268 K C 2.124 178.701 176.600 -0.038 0.000 1.050 268 K CA 1.312 57.582 56.287 -0.029 0.000 0.935 268 K CB -0.019 32.459 32.500 -0.038 0.000 0.715 268 K HN 0.112 nan 8.250 nan 0.000 0.439 269 R N 0.576 121.044 120.500 -0.054 0.000 2.070 269 R HA -0.116 4.224 4.340 0.000 0.000 0.233 269 R C 2.471 178.739 176.300 -0.053 0.000 1.137 269 R CA 1.442 57.502 56.100 -0.068 0.000 0.945 269 R CB -0.522 29.713 30.300 -0.109 0.000 0.845 269 R HN 0.181 nan 8.270 nan 0.000 0.430 270 A N 1.525 124.315 122.820 -0.050 0.000 1.883 270 A HA -0.151 4.169 4.320 0.000 0.000 0.217 270 A C 2.383 179.955 177.584 -0.020 0.000 1.186 270 A CA 1.796 53.812 52.037 -0.035 0.000 0.624 270 A CB -0.808 18.174 19.000 -0.030 0.000 0.822 270 A HN 0.426 nan 8.150 nan 0.000 0.444 271 A N -0.779 122.031 122.820 -0.017 0.000 2.186 271 A HA -0.131 4.189 4.320 0.000 0.000 0.219 271 A C 2.075 179.657 177.584 -0.002 0.000 1.159 271 A CA 1.459 53.491 52.037 -0.007 0.000 0.680 271 A CB -0.368 18.629 19.000 -0.005 0.000 0.787 271 A HN 0.591 nan 8.150 nan 0.000 0.467 272 R N -2.372 118.125 120.500 -0.006 0.000 2.404 272 R HA 0.280 4.620 4.340 0.000 0.000 0.237 272 R C 1.203 177.505 176.300 0.002 0.000 0.907 272 R CA 0.533 56.635 56.100 0.004 0.000 1.063 272 R CB 0.350 30.655 30.300 0.009 0.000 1.134 272 R HN 0.628 nan 8.270 nan 0.000 0.529 273 G N 1.410 110.206 108.800 -0.006 0.000 2.175 273 G HA2 -0.244 3.717 3.960 0.000 0.000 0.244 273 G HA3 -0.244 3.717 3.960 0.000 0.000 0.244 273 G C 0.086 174.979 174.900 -0.011 0.000 0.982 273 G CA -0.308 44.789 45.100 -0.005 0.000 0.641 273 G HN 0.098 nan 8.290 nan 0.000 0.527 274 L N 2.394 123.603 121.223 -0.025 0.000 2.395 274 L HA 0.432 4.772 4.340 0.000 0.000 0.269 274 L C -1.135 175.684 176.870 -0.085 0.000 1.133 274 L CA -2.029 52.786 54.840 -0.042 0.000 0.812 274 L CB 0.624 42.654 42.059 -0.050 0.000 1.125 274 L HN -0.004 nan 8.230 nan 0.000 0.452 275 P HA 0.065 nan 4.420 nan 0.000 0.272 275 P C -1.270 175.816 177.300 -0.357 0.000 1.223 275 P CA -0.376 62.633 63.100 -0.151 0.000 0.784 275 P CB 0.745 32.410 31.700 -0.059 0.000 0.923 276 Q N 0.775 120.411 119.800 -0.272 0.000 2.230 276 Q HA 0.296 4.636 4.340 0.000 0.000 0.253 276 Q C -0.264 175.541 176.000 -0.325 0.000 0.919 276 Q CA -0.441 55.188 55.803 -0.291 0.000 0.908 276 Q CB 0.898 29.566 28.738 -0.117 0.000 1.245 276 Q HN 0.531 nan 8.270 nan 0.000 0.437 277 H N 1.629 120.629 119.070 -0.117 0.000 2.489 277 H HA 0.335 4.891 4.556 0.000 0.000 0.343 277 H C -2.287 172.945 175.328 -0.161 0.000 1.086 277 H CA -2.549 53.373 56.048 -0.209 0.000 1.198 277 H CB 1.091 30.612 29.762 -0.402 0.000 1.490 277 H HN 0.371 nan 8.280 nan 0.000 0.504 278 P HA 0.008 nan 4.420 nan 0.000 0.264 278 P C 0.397 177.652 177.300 -0.075 0.000 1.193 278 P CA 0.171 63.264 63.100 -0.011 0.000 0.763 278 P CB 0.590 32.309 31.700 0.031 0.000 0.810 279 I N 2.847 123.375 120.570 -0.071 0.000 2.598 279 I HA -0.030 4.140 4.170 0.000 0.000 0.284 279 I C 1.106 177.144 176.117 -0.132 0.000 1.140 279 I CA 0.138 61.353 61.300 -0.142 0.000 1.420 279 I CB 0.165 38.129 38.000 -0.060 0.000 1.387 279 I HN 0.316 nan 8.210 nan 0.000 0.553 280 D N 6.666 126.951 120.400 -0.191 0.000 2.346 280 D HA -0.032 4.608 4.640 0.000 0.000 0.267 280 D C 0.883 177.117 176.300 -0.109 0.000 1.320 280 D CA 0.005 53.936 54.000 -0.115 0.000 0.951 280 D CB 0.980 41.754 40.800 -0.043 0.000 1.079 280 D HN 0.422 nan 8.370 nan 0.000 0.509 281 Q N 2.849 122.614 119.800 -0.058 0.000 2.224 281 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 281 Q C 1.475 177.450 176.000 -0.042 0.000 0.970 281 Q CA 0.858 56.639 55.803 -0.038 0.000 0.865 281 Q CB -0.182 28.546 28.738 -0.017 0.000 0.922 281 Q HN 0.398 nan 8.270 nan 0.000 0.445 282 N N 0.408 119.080 118.700 -0.046 0.000 2.084 282 N HA -0.117 4.623 4.740 0.000 0.000 0.190 282 N C 1.602 177.069 175.510 -0.071 0.000 1.030 282 N CA 1.060 54.083 53.050 -0.045 0.000 0.849 282 N CB -0.288 38.179 38.487 -0.034 0.000 1.012 282 N HN 0.254 nan 8.380 nan 0.000 0.423 283 L N 1.275 122.426 121.223 -0.120 0.000 2.046 283 L HA -0.064 4.276 4.340 0.000 0.000 0.208 283 L C 1.940 178.741 176.870 -0.116 0.000 1.077 283 L CA 1.342 56.076 54.840 -0.176 0.000 0.747 283 L CB -0.571 41.248 42.059 -0.399 0.000 0.896 283 L HN 0.030 nan 8.230 nan 0.000 0.432 284 I N -0.205 120.318 120.570 -0.079 0.000 2.113 284 I HA -0.248 3.922 4.170 0.000 0.000 0.238 284 I C 2.601 178.698 176.117 -0.033 0.000 1.070 284 I CA 1.366 62.648 61.300 -0.030 0.000 1.332 284 I CB -1.301 36.698 38.000 -0.001 0.000 1.044 284 I HN 0.342 nan 8.210 nan 0.000 0.402 285 E N 1.063 121.244 120.200 -0.032 0.000 2.070 285 E HA -0.200 4.150 4.350 0.000 0.000 0.197 285 E C 2.219 178.802 176.600 -0.028 0.000 1.004 285 E CA 1.882 58.267 56.400 -0.025 0.000 0.805 285 E CB -0.303 29.385 29.700 -0.021 0.000 0.744 285 E HN 0.439 nan 8.360 nan 0.000 0.451 286 A N 0.145 122.942 122.820 -0.038 0.000 1.933 286 A HA -0.137 4.183 4.320 0.000 0.000 0.218 286 A C 2.305 179.866 177.584 -0.038 0.000 1.175 286 A CA 1.333 53.348 52.037 -0.037 0.000 0.628 286 A CB -0.657 18.314 19.000 -0.048 0.000 0.814 286 A HN 0.307 nan 8.150 nan 0.000 0.444 287 L N -0.803 120.392 121.223 -0.047 0.000 2.083 287 L HA -0.203 4.137 4.340 0.000 0.000 0.209 287 L C 2.516 179.367 176.870 -0.033 0.000 1.083 287 L CA 1.628 56.441 54.840 -0.045 0.000 0.752 287 L CB -0.497 41.529 42.059 -0.055 0.000 0.899 287 L HN 0.391 nan 8.230 nan 0.000 0.433 288 K N -0.283 120.100 120.400 -0.028 0.000 2.097 288 K HA -0.124 4.196 4.320 0.000 0.000 0.206 288 K C 2.032 178.622 176.600 -0.016 0.000 1.049 288 K CA 1.043 57.317 56.287 -0.021 0.000 0.933 288 K CB -0.177 32.312 32.500 -0.018 0.000 0.717 288 K HN 0.111 nan 8.250 nan 0.000 0.442 289 V N 0.331 120.235 119.914 -0.015 0.000 2.515 289 V HA -0.088 4.032 4.120 0.000 0.000 0.250 289 V C 0.891 176.981 176.094 -0.007 0.000 1.058 289 V CA 1.321 63.615 62.300 -0.010 0.000 1.064 289 V CB -0.551 31.266 31.823 -0.010 0.000 0.675 289 V HN 0.628 nan 8.190 nan 0.000 0.461 290 G N 0.335 109.129 108.800 -0.010 0.000 3.199 290 G HA2 -0.118 3.842 3.960 0.000 0.000 0.680 290 G HA3 -0.118 3.842 3.960 0.000 0.000 0.680 290 G C -0.780 174.121 174.900 0.001 0.000 1.197 290 G CA -0.192 44.905 45.100 -0.004 0.000 1.143 290 G HN 0.200 nan 8.290 nan 0.000 0.492 291 M N 3.397 122.996 119.600 -0.002 0.000 2.249 291 M HA 0.545 5.025 4.480 0.000 0.000 0.351 291 M C -1.764 174.556 176.300 0.033 0.000 1.180 291 M CA -1.837 53.465 55.300 0.003 0.000 1.127 291 M CB 0.983 33.575 32.600 -0.013 0.000 1.546 291 M HN 0.312 nan 8.290 nan 0.000 0.461 292 P HA -0.002 nan 4.420 nan 0.000 0.269 292 P C -1.169 176.206 177.300 0.125 0.000 1.209 292 P CA -0.124 63.034 63.100 0.098 0.000 0.776 292 P CB 0.329 32.062 31.700 0.054 0.000 0.876 293 D N 1.810 122.330 120.400 0.201 0.000 2.450 293 D HA 0.091 4.732 4.640 0.000 0.000 0.247 293 D C -0.571 175.891 176.300 0.271 0.000 1.162 293 D CA 0.245 54.387 54.000 0.236 0.000 0.879 293 D CB 0.293 41.267 40.800 0.290 0.000 1.163 293 D HN 0.508 nan 8.370 nan 0.000 0.472 294 C N 0.982 120.456 119.300 0.290 0.000 3.320 294 C HA 0.741 5.202 4.460 0.000 0.000 0.335 294 C C -0.979 174.215 174.990 0.340 0.000 1.430 294 C CA -0.850 58.326 59.018 0.263 0.000 1.271 294 C CB 1.427 29.267 27.740 0.166 0.000 1.609 294 C HN 0.484 nan 8.230 nan 0.000 0.457 295 S N -0.377 115.446 115.700 0.205 0.000 2.521 295 S HA 0.916 5.386 4.470 0.000 0.000 0.295 295 S C -0.030 174.527 174.600 -0.073 0.000 1.098 295 S CA 0.117 58.398 58.200 0.134 0.000 0.999 295 S CB 1.761 65.005 63.200 0.073 0.000 1.034 295 S HN 1.508 nan 8.310 nan 0.000 0.483 296 G N 0.185 108.834 108.800 -0.252 0.000 2.730 296 G HA2 0.821 4.782 3.960 0.000 0.000 0.289 296 G HA3 0.821 4.782 3.960 0.000 0.000 0.289 296 G C -1.655 172.711 174.900 -0.890 0.000 1.341 296 G CA -0.864 43.722 45.100 -0.858 0.000 0.932 296 G HN 0.787 nan 8.290 nan 0.000 0.481 297 V N -1.102 118.157 119.914 -1.091 0.000 3.098 297 V HA 0.761 4.881 4.120 0.000 0.000 0.294 297 V C -1.239 174.440 176.094 -0.691 0.000 1.351 297 V CA -0.151 61.596 62.300 -0.922 0.000 0.999 297 V CB 1.879 33.172 31.823 -0.884 0.000 1.104 297 V HN 1.768 nan 8.190 nan 0.000 0.438 298 A N 6.133 128.672 122.820 -0.470 0.000 2.330 298 A HA 0.895 5.215 4.320 0.000 0.000 0.313 298 A C -1.211 176.303 177.584 -0.117 0.000 1.124 298 A CA -0.482 51.431 52.037 -0.207 0.000 0.774 298 A CB 1.357 20.273 19.000 -0.141 0.000 1.198 298 A HN 1.469 nan 8.150 nan 0.000 0.465 299 L N 2.658 123.896 121.223 0.025 0.000 2.365 299 L HA 0.827 5.167 4.340 0.000 0.000 0.273 299 L C 0.429 177.359 176.870 0.101 0.000 1.000 299 L CA -0.652 54.225 54.840 0.062 0.000 0.819 299 L CB 1.957 44.110 42.059 0.157 0.000 1.284 299 L HN 0.735 nan 8.230 nan 0.000 0.418 300 G N 3.540 112.385 108.800 0.076 0.000 2.519 300 G HA2 0.325 4.285 3.960 0.000 0.000 0.306 300 G HA3 0.325 4.285 3.960 0.000 0.000 0.306 300 G C 0.788 175.743 174.900 0.092 0.000 0.965 300 G CA -0.358 44.815 45.100 0.122 0.000 1.291 300 G HN 0.596 nan 8.290 nan 0.000 0.450 301 V N 2.771 122.750 119.914 0.108 0.000 2.252 301 V HA -0.243 3.877 4.120 0.000 0.000 0.249 301 V C 2.548 178.678 176.094 0.060 0.000 1.056 301 V CA 2.317 64.661 62.300 0.074 0.000 1.022 301 V CB -0.323 31.542 31.823 0.069 0.000 0.641 301 V HN 0.657 nan 8.190 nan 0.000 0.445 302 D N -0.102 120.346 120.400 0.080 0.000 2.149 302 D HA -0.245 4.395 4.640 0.000 0.000 0.194 302 D C 2.289 178.613 176.300 0.041 0.000 1.001 302 D CA 1.666 55.704 54.000 0.063 0.000 0.849 302 D CB -0.287 40.566 40.800 0.088 0.000 0.939 302 D HN 0.471 nan 8.370 nan 0.000 0.449 303 R N -0.035 120.481 120.500 0.027 0.000 2.115 303 R HA -0.068 4.272 4.340 0.000 0.000 0.230 303 R C 2.398 178.699 176.300 0.001 0.000 1.111 303 R CA 0.282 56.379 56.100 -0.006 0.000 0.976 303 R CB -0.300 29.964 30.300 -0.059 0.000 0.870 303 R HN 0.125 nan 8.270 nan 0.000 0.445 304 L N 0.655 121.885 121.223 0.011 0.000 1.994 304 L HA -0.139 4.201 4.340 0.000 0.000 0.208 304 L C 2.082 178.961 176.870 0.014 0.000 1.071 304 L CA 1.601 56.447 54.840 0.011 0.000 0.745 304 L CB -0.453 41.608 42.059 0.004 0.000 0.892 304 L HN -0.116 nan 8.230 nan 0.000 0.431 305 V N -0.226 119.697 119.914 0.014 0.000 2.287 305 V HA -0.392 3.729 4.120 0.000 0.000 0.248 305 V C 2.638 178.742 176.094 0.017 0.000 1.053 305 V CA 2.327 64.634 62.300 0.012 0.000 1.027 305 V CB -0.614 31.217 31.823 0.013 0.000 0.646 305 V HN 0.619 nan 8.190 nan 0.000 0.447 306 M N -0.729 118.885 119.600 0.023 0.000 2.073 306 M HA -0.248 4.232 4.480 0.000 0.000 0.258 306 M C 2.084 178.399 176.300 0.026 0.000 1.070 306 M CA 2.216 57.534 55.300 0.029 0.000 1.103 306 M CB -0.201 32.427 32.600 0.047 0.000 1.321 306 M HN 0.276 nan 8.290 nan 0.000 0.405 307 L N 0.438 121.676 121.223 0.026 0.000 2.131 307 L HA -0.085 4.255 4.340 0.000 0.000 0.210 307 L C 2.672 179.575 176.870 0.056 0.000 1.092 307 L CA 1.866 56.730 54.840 0.040 0.000 0.759 307 L CB -1.197 40.915 42.059 0.089 0.000 0.903 307 L HN 0.396 nan 8.230 nan 0.000 0.435 308 A N -1.039 121.806 122.820 0.042 0.000 2.014 308 A HA -0.015 4.305 4.320 0.000 0.000 0.218 308 A C 1.972 179.568 177.584 0.021 0.000 1.163 308 A CA 1.094 53.150 52.037 0.032 0.000 0.652 308 A CB -0.432 18.575 19.000 0.012 0.000 0.808 308 A HN 0.401 nan 8.150 nan 0.000 0.449 309 L N -1.454 119.778 121.223 0.016 0.000 2.640 309 L HA 0.283 4.623 4.340 0.000 0.000 0.230 309 L C 1.406 178.282 176.870 0.009 0.000 1.123 309 L CA 0.332 55.178 54.840 0.009 0.000 0.900 309 L CB -0.326 41.735 42.059 0.004 0.000 1.146 309 L HN 0.472 nan 8.230 nan 0.000 0.484 310 G N 1.498 110.306 108.800 0.013 0.000 2.249 310 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 310 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 310 G C 0.453 175.359 174.900 0.009 0.000 1.036 310 G CA 0.328 45.432 45.100 0.008 0.000 0.824 310 G HN 0.543 nan 8.290 nan 0.000 0.504 311 A N -0.921 121.908 122.820 0.015 0.000 2.313 311 A HA 0.706 5.026 4.320 0.000 0.000 0.261 311 A C 1.256 178.860 177.584 0.034 0.000 1.090 311 A CA 0.408 52.455 52.037 0.016 0.000 0.807 311 A CB 0.429 19.438 19.000 0.015 0.000 1.055 311 A HN 0.262 nan 8.150 nan 0.000 0.492 312 E N -0.601 119.617 120.200 0.030 0.000 2.364 312 E HA 0.061 4.411 4.350 0.000 0.000 0.196 312 E C 0.460 177.097 176.600 0.062 0.000 0.990 312 E CA 1.240 57.668 56.400 0.047 0.000 0.886 312 E CB 0.256 29.963 29.700 0.012 0.000 0.866 312 E HN 0.830 nan 8.360 nan 0.000 0.493 313 T N -2.463 112.108 114.554 0.029 0.000 2.896 313 T HA 0.361 4.711 4.350 0.000 0.000 0.297 313 T C 0.725 175.446 174.700 0.034 0.000 1.108 313 T CA -0.753 61.339 62.100 -0.014 0.000 1.004 313 T CB 1.656 70.479 68.868 -0.075 0.000 1.159 313 T HN -0.123 nan 8.240 nan 0.000 0.499 314 L N 1.831 123.079 121.223 0.041 0.000 2.093 314 L HA 0.229 4.569 4.340 0.000 0.000 0.208 314 L C 2.800 179.682 176.870 0.021 0.000 1.085 314 L CA 2.231 57.106 54.840 0.058 0.000 0.755 314 L CB -1.011 41.089 42.059 0.067 0.000 0.904 314 L HN 0.978 nan 8.230 nan 0.000 0.435 315 A N -1.068 121.752 122.820 -0.001 0.000 2.076 315 A HA -0.227 4.093 4.320 0.000 0.000 0.220 315 A C 2.126 179.690 177.584 -0.034 0.000 1.160 315 A CA 1.738 53.768 52.037 -0.011 0.000 0.653 315 A CB -0.537 18.453 19.000 -0.017 0.000 0.801 315 A HN 0.601 nan 8.150 nan 0.000 0.455 316 E N -0.515 119.668 120.200 -0.029 0.000 2.274 316 E HA -0.065 4.285 4.350 0.000 0.000 0.194 316 E C 1.405 177.979 176.600 -0.043 0.000 0.996 316 E CA 1.208 57.584 56.400 -0.041 0.000 0.840 316 E CB -0.031 29.653 29.700 -0.027 0.000 0.772 316 E HN 0.646 nan 8.360 nan 0.000 0.491 317 V N -1.417 118.483 119.914 -0.024 0.000 3.376 317 V HA 0.325 4.445 4.120 0.000 0.000 0.313 317 V C 0.417 176.495 176.094 -0.026 0.000 1.393 317 V CA -0.213 62.074 62.300 -0.022 0.000 1.125 317 V CB -0.189 31.634 31.823 0.001 0.000 1.037 317 V HN -0.023 nan 8.190 nan 0.000 0.440 318 I N 1.158 121.704 120.570 -0.040 0.000 2.406 318 I HA 0.641 4.811 4.170 0.000 0.000 0.290 318 I C 1.663 177.707 176.117 -0.121 0.000 0.999 318 I CA -0.219 61.058 61.300 -0.037 0.000 1.124 318 I CB 1.903 39.908 38.000 0.009 0.000 1.289 318 I HN 0.126 nan 8.210 nan 0.000 0.441 319 A N 6.745 129.472 122.820 -0.155 0.000 1.881 319 A HA -0.170 4.150 4.320 0.000 0.000 0.219 319 A C 0.494 177.605 177.584 -0.789 0.000 1.215 319 A CA 1.934 53.716 52.037 -0.425 0.000 0.648 319 A CB -0.307 18.560 19.000 -0.221 0.000 0.832 319 A HN 0.572 nan 8.150 nan 0.000 0.455 320 F N -0.530 119.431 119.950 0.019 0.000 2.659 320 F HA 0.391 4.918 4.527 0.000 0.000 0.342 320 F C 0.478 176.294 175.800 0.026 0.000 1.168 320 F CA -0.430 57.581 58.000 0.019 0.000 1.003 320 F CB 1.480 40.497 39.000 0.028 0.000 1.267 320 F HN 0.170 nan 8.300 nan 0.000 0.463 321 S N 0.606 116.393 115.700 0.146 0.000 2.600 321 S HA 0.272 4.742 4.470 0.000 0.000 0.265 321 S C 1.454 176.135 174.600 0.136 0.000 1.325 321 S CA -0.395 57.875 58.200 0.116 0.000 1.002 321 S CB 1.339 64.580 63.200 0.069 0.000 0.921 321 S HN 0.651 nan 8.310 nan 0.000 0.554 322 V N -0.821 119.166 119.914 0.122 0.000 2.313 322 V HA -0.315 3.805 4.120 0.000 0.000 0.253 322 V C 1.713 177.867 176.094 0.100 0.000 1.070 322 V CA 2.418 64.788 62.300 0.117 0.000 1.057 322 V CB -1.830 30.070 31.823 0.128 0.000 0.653 322 V HN 0.831 nan 8.190 nan 0.000 0.450 323 D N 1.882 122.335 120.400 0.088 0.000 2.191 323 D HA -0.247 4.393 4.640 0.000 0.000 0.190 323 D C 2.095 178.440 176.300 0.075 0.000 1.007 323 D CA 2.598 56.640 54.000 0.070 0.000 0.865 323 D CB -0.374 40.458 40.800 0.052 0.000 0.929 323 D HN 0.771 nan 8.370 nan 0.000 0.447 324 R N -0.343 120.219 120.500 0.103 0.000 2.600 324 R HA 0.641 4.981 4.340 0.000 0.000 0.392 324 R C 0.278 176.649 176.300 0.118 0.000 1.032 324 R CA -0.261 55.908 56.100 0.115 0.000 1.139 324 R CB 0.329 30.714 30.300 0.142 0.000 1.400 324 R HN 0.104 nan 8.270 nan 0.000 0.566 325 A N 0.000 122.885 122.820 0.109 0.000 2.254 325 A HA 0.000 4.320 4.320 0.000 0.000 0.244 325 A CA 0.000 52.069 52.037 0.054 0.000 0.836 325 A CB 0.000 19.058 19.000 0.096 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486