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 3a5y_1_B 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 SADKTQLREX XXXXXXXXXX XXEEDRDTLL 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 0.000 176.570 176.600 -0.049 0.000 1.382 3 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 3 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 4 T N 0.369 114.874 114.554 -0.082 0.000 2.855 4 T HA 0.531 4.878 4.350 -0.005 0.000 0.314 4 T C 0.570 175.188 174.700 -0.136 0.000 1.077 4 T CA -0.163 61.861 62.100 -0.126 0.000 1.095 4 T CB 1.018 69.764 68.868 -0.203 0.000 0.987 4 T HN 0.390 nan 8.240 nan 0.000 0.546 5 A N 1.841 124.567 122.820 -0.158 0.000 2.531 5 A HA 0.344 4.661 4.320 -0.005 0.000 0.236 5 A C 1.856 179.316 177.584 -0.206 0.000 1.062 5 A CA 0.209 52.186 52.037 -0.100 0.000 0.760 5 A CB -0.344 18.692 19.000 0.061 0.000 0.995 5 A HN 1.170 nan 8.150 nan 0.000 0.501 6 S N 2.028 117.707 115.700 -0.034 0.000 2.392 6 S HA -0.193 4.274 4.470 -0.005 0.000 0.232 6 S C 1.687 176.316 174.600 0.048 0.000 1.041 6 S CA 2.233 60.440 58.200 0.011 0.000 1.026 6 S CB -0.523 62.723 63.200 0.077 0.000 0.845 6 S HN 0.965 nan 8.310 nan 0.000 0.465 7 W N 1.655 123.007 121.300 0.086 0.000 2.392 7 W HA -0.012 4.644 4.660 -0.007 0.000 0.279 7 W C 0.509 177.151 176.519 0.204 0.000 1.225 7 W CA -0.012 57.400 57.345 0.112 0.000 1.233 7 W CB -0.955 28.548 29.460 0.071 0.000 1.122 7 W HN 0.353 nan 8.180 nan 0.000 0.561 8 Q N 2.546 121.818 119.800 -0.880 0.000 2.421 8 Q HA 0.136 4.473 4.340 -0.005 0.000 0.255 8 Q C -1.874 173.961 176.000 -0.274 0.000 1.013 8 Q CA -1.711 53.560 55.803 -0.888 0.000 0.895 8 Q CB 0.097 28.180 28.738 -1.091 0.000 1.271 8 Q HN -0.095 nan 8.270 nan 0.000 0.460 9 P HA -0.038 nan 4.420 nan 0.000 0.274 9 P C -0.052 176.969 177.300 -0.464 0.000 1.237 9 P CA -0.009 62.591 63.100 -0.834 0.000 0.793 9 P CB 0.860 32.020 31.700 -0.900 0.000 0.977 10 S N 0.203 115.660 115.700 -0.405 0.000 2.496 10 S HA 0.187 4.654 4.470 -0.005 0.000 0.224 10 S C 0.992 175.473 174.600 -0.199 0.000 0.996 10 S CA -0.064 58.004 58.200 -0.220 0.000 0.927 10 S CB -0.309 62.815 63.200 -0.127 0.000 0.774 10 S HN 0.666 nan 8.310 nan 0.000 0.524 11 A N 2.297 124.968 122.820 -0.248 0.000 2.312 11 A HA 0.711 5.028 4.320 -0.005 0.000 0.326 11 A C 0.451 177.936 177.584 -0.165 0.000 1.172 11 A CA -0.516 51.419 52.037 -0.171 0.000 0.821 11 A CB 0.920 19.831 19.000 -0.147 0.000 1.166 11 A HN 0.496 nan 8.150 nan 0.000 0.493 12 S N 1.982 117.615 115.700 -0.111 0.000 2.593 12 S HA 0.255 4.722 4.470 -0.005 0.000 0.269 12 S C 1.109 175.667 174.600 -0.070 0.000 1.334 12 S CA -0.532 57.615 58.200 -0.088 0.000 1.015 12 S CB 0.237 63.401 63.200 -0.060 0.000 0.912 12 S HN 0.460 nan 8.310 nan 0.000 0.541 13 I N 1.724 122.264 120.570 -0.049 0.000 2.163 13 I HA -0.023 4.144 4.170 -0.005 0.000 0.243 13 I C -0.599 175.506 176.117 -0.020 0.000 1.085 13 I CA 0.517 61.801 61.300 -0.027 0.000 1.347 13 I CB -3.073 34.924 38.000 -0.005 0.000 1.044 13 I HN 0.532 nan 8.210 nan 0.000 0.408 14 P HA -0.137 nan 4.420 nan 0.000 0.216 14 P C 1.459 178.750 177.300 -0.015 0.000 1.150 14 P CA 1.596 64.689 63.100 -0.012 0.000 0.837 14 P CB -0.148 31.545 31.700 -0.012 0.000 0.786 15 N N -0.951 117.734 118.700 -0.025 0.000 2.244 15 N HA -0.076 4.661 4.740 -0.005 0.000 0.183 15 N C 1.603 177.100 175.510 -0.021 0.000 1.016 15 N CA 0.586 53.622 53.050 -0.024 0.000 0.866 15 N CB -0.366 38.101 38.487 -0.035 0.000 0.980 15 N HN 0.116 nan 8.380 nan 0.000 0.430 16 L N 0.669 121.875 121.223 -0.028 0.000 2.093 16 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 16 L C 2.038 178.907 176.870 -0.003 0.000 1.085 16 L CA 0.800 55.629 54.840 -0.019 0.000 0.755 16 L CB -0.306 41.739 42.059 -0.024 0.000 0.904 16 L HN 0.190 nan 8.230 nan 0.000 0.435 17 L N -0.418 120.804 121.223 -0.002 0.000 2.056 17 L HA -0.184 4.153 4.340 -0.005 0.000 0.207 17 L C 2.557 179.430 176.870 0.005 0.000 1.078 17 L CA 1.374 56.217 54.840 0.005 0.000 0.749 17 L CB -0.384 41.678 42.059 0.005 0.000 0.901 17 L HN 0.134 nan 8.230 nan 0.000 0.433 18 K N -0.455 119.946 120.400 0.002 0.000 2.148 18 K HA -0.164 4.153 4.320 -0.005 0.000 0.204 18 K C 2.240 178.843 176.600 0.005 0.000 1.050 18 K CA 0.907 57.195 56.287 0.003 0.000 0.942 18 K CB -0.127 32.373 32.500 0.000 0.000 0.724 18 K HN 0.174 nan 8.250 nan 0.000 0.446 19 R N 1.046 121.548 120.500 0.004 0.000 2.066 19 R HA -0.107 4.230 4.340 -0.005 0.000 0.232 19 R C 2.211 178.520 176.300 0.015 0.000 1.131 19 R CA 1.412 57.517 56.100 0.009 0.000 0.955 19 R CB -0.235 30.069 30.300 0.007 0.000 0.851 19 R HN 0.165 nan 8.270 nan 0.000 0.432 20 A N 0.778 123.608 122.820 0.016 0.000 1.940 20 A HA -0.120 4.197 4.320 -0.005 0.000 0.219 20 A C 2.335 179.933 177.584 0.022 0.000 1.176 20 A CA 1.720 53.770 52.037 0.022 0.000 0.631 20 A CB -0.692 18.321 19.000 0.021 0.000 0.814 20 A HN 0.565 nan 8.150 nan 0.000 0.446 21 A N -0.161 122.669 122.820 0.016 0.000 1.898 21 A HA -0.041 4.276 4.320 -0.005 0.000 0.216 21 A C 2.106 179.697 177.584 0.013 0.000 1.181 21 A CA 1.442 53.488 52.037 0.014 0.000 0.620 21 A CB -0.539 18.467 19.000 0.010 0.000 0.819 21 A HN 0.492 nan 8.150 nan 0.000 0.442 22 I N -0.644 119.932 120.570 0.010 0.000 2.252 22 I HA -0.262 3.905 4.170 -0.005 0.000 0.245 22 I C 2.593 178.717 176.117 0.012 0.000 1.102 22 I CA 1.014 62.317 61.300 0.004 0.000 1.385 22 I CB -0.275 37.726 38.000 0.003 0.000 1.064 22 I HN 0.268 nan 8.210 nan 0.000 0.414 23 M N 0.342 119.958 119.600 0.027 0.000 2.108 23 M HA -0.189 4.288 4.480 -0.005 0.000 0.261 23 M C 2.616 178.950 176.300 0.057 0.000 1.066 23 M CA 2.027 57.356 55.300 0.048 0.000 1.107 23 M CB -1.335 31.297 32.600 0.054 0.000 1.356 23 M HN 0.305 nan 8.290 nan 0.000 0.406 24 A N -0.367 122.481 122.820 0.046 0.000 1.972 24 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 24 A C 2.132 179.739 177.584 0.037 0.000 1.169 24 A CA 1.897 53.963 52.037 0.049 0.000 0.635 24 A CB -0.751 18.271 19.000 0.037 0.000 0.810 24 A HN 0.617 nan 8.150 nan 0.000 0.446 25 E N -0.121 120.090 120.200 0.018 0.000 2.072 25 E HA -0.154 4.193 4.350 -0.005 0.000 0.191 25 E C 1.837 178.429 176.600 -0.013 0.000 0.985 25 E CA 1.177 57.578 56.400 0.002 0.000 0.801 25 E CB -0.212 29.481 29.700 -0.012 0.000 0.750 25 E HN 0.666 nan 8.360 nan 0.000 0.452 26 I N 0.570 121.124 120.570 -0.027 0.000 2.226 26 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 26 I C 2.699 178.815 176.117 -0.003 0.000 1.100 26 I CA 1.020 62.279 61.300 -0.068 0.000 1.374 26 I CB -0.228 37.764 38.000 -0.013 0.000 1.057 26 I HN 0.082 nan 8.210 nan 0.000 0.413 27 R N 0.351 120.891 120.500 0.068 0.000 2.096 27 R HA -0.109 4.228 4.340 -0.005 0.000 0.235 27 R C 2.445 178.783 176.300 0.063 0.000 1.127 27 R CA 1.112 57.285 56.100 0.122 0.000 0.968 27 R CB -0.283 30.142 30.300 0.208 0.000 0.861 27 R HN 0.358 nan 8.270 nan 0.000 0.440 28 R N -0.277 120.245 120.500 0.037 0.000 2.096 28 R HA -0.136 4.201 4.340 -0.005 0.000 0.235 28 R C 2.127 178.394 176.300 -0.054 0.000 1.127 28 R CA 1.381 57.485 56.100 0.006 0.000 0.968 28 R CB -0.372 29.930 30.300 0.005 0.000 0.861 28 R HN 0.175 nan 8.270 nan 0.000 0.440 29 F N 0.516 120.299 119.950 -0.278 0.000 2.126 29 F HA -0.222 4.302 4.527 -0.006 0.000 0.299 29 F C 1.568 177.010 175.800 -0.597 0.000 1.096 29 F CA 1.540 59.261 58.000 -0.466 0.000 1.255 29 F CB -0.144 38.463 39.000 -0.656 0.000 0.997 29 F HN -0.127 nan 8.300 nan 0.000 0.479 30 F N 0.037 119.864 119.950 -0.205 0.000 2.335 30 F HA 0.132 4.656 4.527 -0.005 0.000 0.296 30 F C 2.487 178.168 175.800 -0.200 0.000 1.091 30 F CA 0.842 58.619 58.000 -0.372 0.000 1.399 30 F CB -1.331 37.099 39.000 -0.950 0.000 1.067 30 F HN 0.036 nan 8.300 nan 0.000 0.520 31 A N -0.073 122.767 122.820 0.033 0.000 1.933 31 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 31 A C 1.834 179.407 177.584 -0.018 0.000 1.175 31 A CA 2.007 54.080 52.037 0.061 0.000 0.628 31 A CB -0.734 18.306 19.000 0.067 0.000 0.814 31 A HN 0.221 nan 8.150 nan 0.000 0.444 32 D N -0.756 119.580 120.400 -0.106 0.000 2.312 32 D HA -0.031 4.606 4.640 -0.005 0.000 0.211 32 D C 1.671 177.871 176.300 -0.166 0.000 0.964 32 D CA 0.772 54.687 54.000 -0.142 0.000 0.877 32 D CB -0.130 40.548 40.800 -0.203 0.000 0.924 32 D HN 0.450 nan 8.370 nan 0.000 0.515 33 R N -0.795 119.589 120.500 -0.193 0.000 2.432 33 R HA 0.265 4.602 4.340 -0.005 0.000 0.260 33 R C 0.997 177.294 176.300 -0.006 0.000 0.935 33 R CA 0.315 56.330 56.100 -0.141 0.000 1.080 33 R CB 0.787 30.935 30.300 -0.253 0.000 1.155 33 R HN 0.025 nan 8.270 nan 0.000 0.531 34 G N 1.160 109.973 108.800 0.022 0.000 2.179 34 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.257 34 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.257 34 G C 0.039 175.016 174.900 0.127 0.000 1.010 34 G CA 0.147 45.291 45.100 0.073 0.000 0.736 34 G HN 0.146 nan 8.290 nan 0.000 0.513 35 V N 1.539 121.563 119.914 0.183 0.000 2.406 35 V HA 0.471 4.588 4.120 -0.005 0.000 0.272 35 V C 1.106 177.405 176.094 0.341 0.000 1.043 35 V CA -0.782 61.673 62.300 0.259 0.000 0.915 35 V CB 1.748 33.763 31.823 0.320 0.000 0.988 35 V HN 0.404 nan 8.190 nan 0.000 0.466 36 L N 4.344 125.706 121.223 0.231 0.000 2.380 36 L HA 0.379 4.716 4.340 -0.005 0.000 0.273 36 L C 0.603 177.460 176.870 -0.023 0.000 1.138 36 L CA -0.039 54.884 54.840 0.138 0.000 0.832 36 L CB 1.171 43.269 42.059 0.065 0.000 1.124 36 L HN 0.809 nan 8.230 nan 0.000 0.454 37 E N 3.687 123.754 120.200 -0.222 0.000 2.313 37 E HA 0.448 4.795 4.350 -0.005 0.000 0.276 37 E C -1.073 175.294 176.600 -0.389 0.000 1.031 37 E CA -0.627 55.313 56.400 -0.767 0.000 0.857 37 E CB 1.403 30.635 29.700 -0.780 0.000 1.040 37 E HN 0.465 nan 8.360 nan 0.000 0.408 38 V N 0.418 120.101 119.914 -0.386 0.000 3.130 38 V HA 0.634 4.751 4.120 -0.005 0.000 0.310 38 V C -1.106 174.880 176.094 -0.180 0.000 1.158 38 V CA -0.931 61.248 62.300 -0.201 0.000 1.029 38 V CB 1.999 33.753 31.823 -0.115 0.000 1.057 38 V HN 0.750 nan 8.190 nan 0.000 0.436 39 E N 1.317 121.444 120.200 -0.121 0.000 2.241 39 E HA 0.642 4.989 4.350 -0.005 0.000 0.263 39 E C -0.725 175.819 176.600 -0.093 0.000 0.882 39 E CA -0.559 55.780 56.400 -0.102 0.000 0.769 39 E CB 2.295 31.940 29.700 -0.092 0.000 1.185 39 E HN 1.052 nan 8.360 nan 0.000 0.415 40 T N -0.604 113.892 114.554 -0.097 0.000 2.910 40 T HA 0.613 4.960 4.350 -0.005 0.000 0.287 40 T C -2.505 172.065 174.700 -0.216 0.000 1.050 40 T CA -2.387 59.620 62.100 -0.154 0.000 1.011 40 T CB 1.027 69.838 68.868 -0.095 0.000 1.195 40 T HN 0.028 nan 8.240 nan 0.000 0.540 41 P HA 0.246 nan 4.420 nan 0.000 0.266 41 P C 0.061 177.252 177.300 -0.180 0.000 1.193 41 P CA -0.406 62.496 63.100 -0.330 0.000 0.770 41 P CB 0.192 31.598 31.700 -0.490 0.000 0.836 42 C N 1.176 120.411 119.300 -0.107 0.000 2.780 42 C HA 0.250 4.707 4.460 -0.005 0.000 0.267 42 C C 0.786 175.714 174.990 -0.103 0.000 1.266 42 C CA 0.317 59.322 59.018 -0.022 0.000 1.709 42 C CB -0.942 26.803 27.740 0.009 0.000 1.975 42 C HN 0.504 nan 8.230 nan 0.000 0.582 43 M N -0.177 119.346 119.600 -0.128 0.000 2.530 43 M HA 0.458 4.935 4.480 -0.005 0.000 0.307 43 M C -0.530 175.755 176.300 -0.026 0.000 1.161 43 M CA 0.216 55.451 55.300 -0.108 0.000 0.903 43 M CB 2.063 34.546 32.600 -0.196 0.000 1.711 43 M HN 0.010 nan 8.290 nan 0.000 0.451 44 S N -0.110 115.634 115.700 0.072 0.000 2.607 44 S HA 0.347 4.814 4.470 -0.005 0.000 0.273 44 S C -0.292 174.438 174.600 0.217 0.000 1.148 44 S CA -0.555 57.737 58.200 0.154 0.000 0.833 44 S CB 2.039 65.376 63.200 0.228 0.000 1.130 44 S HN 0.844 nan 8.310 nan 0.000 0.470 45 Q N 0.642 120.562 119.800 0.199 0.000 2.432 45 Q HA 0.316 4.653 4.340 -0.005 0.000 0.205 45 Q C 0.583 176.778 176.000 0.325 0.000 0.945 45 Q CA 0.552 56.494 55.803 0.231 0.000 0.924 45 Q CB 0.340 29.171 28.738 0.156 0.000 1.016 45 Q HN 0.617 nan 8.270 nan 0.000 0.503 46 A N -0.083 122.863 122.820 0.211 0.000 2.387 46 A HA 0.730 5.047 4.320 -0.005 0.000 0.298 46 A C -0.422 176.972 177.584 -0.318 0.000 1.165 46 A CA -0.397 51.627 52.037 -0.021 0.000 0.814 46 A CB 2.024 21.005 19.000 -0.032 0.000 1.357 46 A HN -0.011 nan 8.150 nan 0.000 0.443 47 T N -1.794 112.348 114.554 -0.687 0.000 2.590 47 T HA 0.634 4.981 4.350 -0.005 0.000 0.282 47 T C -1.038 173.290 174.700 -0.621 0.000 0.989 47 T CA 0.397 62.007 62.100 -0.817 0.000 1.091 47 T CB 0.872 68.777 68.868 -1.606 0.000 1.460 47 T HN 1.749 nan 8.240 nan 0.000 0.499 48 V N 0.798 120.375 119.914 -0.561 0.000 2.769 48 V HA 0.711 4.828 4.120 -0.005 0.000 0.312 48 V C 1.119 177.097 176.094 -0.194 0.000 1.058 48 V CA 0.164 62.217 62.300 -0.412 0.000 0.952 48 V CB 1.034 32.642 31.823 -0.358 0.000 1.019 48 V HN 1.077 nan 8.190 nan 0.000 0.445 49 T N -1.985 112.437 114.554 -0.221 0.000 3.044 49 T HA 0.058 4.405 4.350 -0.005 0.000 0.250 49 T C 0.646 175.299 174.700 -0.079 0.000 1.081 49 T CA 0.432 62.455 62.100 -0.130 0.000 1.040 49 T CB -0.359 68.413 68.868 -0.159 0.000 0.962 49 T HN 0.881 nan 8.240 nan 0.000 0.506 50 D N 1.641 122.021 120.400 -0.033 0.000 2.772 50 D HA -0.074 4.563 4.640 -0.005 0.000 0.227 50 D C 1.043 177.289 176.300 -0.090 0.000 1.114 50 D CA 0.196 54.189 54.000 -0.011 0.000 0.832 50 D CB 0.382 41.212 40.800 0.050 0.000 1.154 50 D HN 0.370 nan 8.370 nan 0.000 0.514 51 I N 3.786 124.232 120.570 -0.206 0.000 2.567 51 I HA -0.235 3.932 4.170 -0.005 0.000 0.257 51 I C 1.701 177.647 176.117 -0.285 0.000 1.184 51 I CA 0.620 61.744 61.300 -0.293 0.000 1.451 51 I CB -0.252 37.525 38.000 -0.371 0.000 1.089 51 I HN 0.472 nan 8.210 nan 0.000 0.441 52 H N 0.169 119.247 119.070 0.014 0.000 2.539 52 H HA 0.285 4.837 4.556 -0.005 0.000 0.267 52 H C 0.143 175.488 175.328 0.028 0.000 0.982 52 H CA 0.173 56.235 56.048 0.024 0.000 1.146 52 H CB 0.242 30.024 29.762 0.034 0.000 1.382 52 H HN 0.154 nan 8.280 nan 0.000 0.577 53 L N 0.841 122.129 121.223 0.108 0.000 2.331 53 L HA 0.298 4.635 4.340 -0.005 0.000 0.275 53 L C 0.093 177.016 176.870 0.089 0.000 1.022 53 L CA -0.808 54.090 54.840 0.097 0.000 0.812 53 L CB 2.249 44.360 42.059 0.088 0.000 1.257 53 L HN -0.236 nan 8.230 nan 0.000 0.435 54 V N 3.893 123.848 119.914 0.069 0.000 2.325 54 V HA 0.433 4.550 4.120 -0.005 0.000 0.280 54 V C -2.190 173.916 176.094 0.020 0.000 1.016 54 V CA -1.261 61.074 62.300 0.058 0.000 0.818 54 V CB 1.354 33.175 31.823 -0.003 0.000 1.019 54 V HN 0.645 nan 8.190 nan 0.000 0.434 55 P HA 0.374 nan 4.420 nan 0.000 0.279 55 P C -0.557 176.820 177.300 0.128 0.000 1.252 55 P CA -0.462 62.714 63.100 0.126 0.000 0.811 55 P CB 1.100 32.887 31.700 0.145 0.000 1.035 56 F N 0.517 120.563 119.950 0.160 0.000 2.410 56 F HA 0.200 4.727 4.527 -0.001 0.000 0.334 56 F C 1.380 177.204 175.800 0.040 0.000 1.134 56 F CA 0.550 58.601 58.000 0.085 0.000 1.227 56 F CB 0.622 39.644 39.000 0.037 0.000 1.194 56 F HN 0.252 nan 8.300 nan 0.000 0.571 57 E N 0.401 120.689 120.200 0.148 0.000 2.266 57 E HA 0.510 4.857 4.350 -0.005 0.000 0.268 57 E C -0.900 175.640 176.600 -0.101 0.000 0.879 57 E CA -0.869 55.457 56.400 -0.125 0.000 0.762 57 E CB 2.416 31.954 29.700 -0.269 0.000 1.199 57 E HN 0.487 nan 8.360 nan 0.000 0.422 58 T N 0.860 115.307 114.554 -0.179 0.000 2.843 58 T HA 0.527 4.874 4.350 -0.005 0.000 0.302 58 T C -1.712 172.914 174.700 -0.123 0.000 1.232 58 T CA -0.773 61.253 62.100 -0.123 0.000 1.009 58 T CB 1.385 70.182 68.868 -0.117 0.000 1.254 58 T HN 0.329 nan 8.240 nan 0.000 0.504 59 R N 2.048 122.509 120.500 -0.064 0.000 2.346 59 R HA 0.686 5.023 4.340 -0.005 0.000 0.311 59 R C -1.456 174.891 176.300 0.079 0.000 0.983 59 R CA -0.777 55.309 56.100 -0.023 0.000 0.880 59 R CB 0.526 30.805 30.300 -0.036 0.000 1.100 59 R HN 0.605 nan 8.270 nan 0.000 0.453 60 F N 5.322 125.217 119.950 -0.092 0.000 2.469 60 F HA 0.238 4.761 4.527 -0.006 0.000 0.332 60 F C 1.338 177.104 175.800 -0.058 0.000 1.103 60 F CA -1.065 56.890 58.000 -0.074 0.000 0.979 60 F CB 1.514 40.472 39.000 -0.071 0.000 1.137 60 F HN 0.456 nan 8.300 nan 0.000 0.463 61 V N 3.187 122.881 119.914 -0.366 0.000 2.568 61 V HA 0.135 4.252 4.120 -0.005 0.000 0.253 61 V C 1.089 176.754 176.094 -0.715 0.000 1.072 61 V CA 1.028 63.059 62.300 -0.447 0.000 1.084 61 V CB -1.990 29.651 31.823 -0.304 0.000 0.676 61 V HN 1.418 nan 8.190 nan 0.000 0.469 62 G N 0.857 108.699 108.800 -1.597 0.000 2.796 62 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.226 62 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.226 62 G C -1.897 172.639 174.900 -0.607 0.000 1.381 62 G CA -0.267 44.189 45.100 -1.074 0.000 0.867 62 G HN 0.724 nan 8.290 nan 0.000 0.552 63 P HA 0.363 nan 4.420 nan 0.000 0.273 63 P C 1.652 178.836 177.300 -0.193 0.000 1.250 63 P CA 0.961 63.956 63.100 -0.174 0.000 0.793 63 P CB -0.006 31.645 31.700 -0.081 0.000 1.011 64 G N 1.261 109.935 108.800 -0.211 0.000 3.376 64 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.286 64 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.286 64 G C 0.859 175.514 174.900 -0.409 0.000 0.909 64 G CA 0.972 45.851 45.100 -0.369 0.000 0.769 64 G HN 0.788 nan 8.290 nan 0.000 1.194 65 H N 1.124 120.158 119.070 -0.060 0.000 2.505 65 H HA 0.373 4.926 4.556 -0.004 0.000 0.286 65 H C 1.588 176.877 175.328 -0.065 0.000 1.072 65 H CA 0.421 56.434 56.048 -0.058 0.000 1.141 65 H CB -0.377 29.360 29.762 -0.041 0.000 1.550 65 H HN 0.569 nan 8.280 nan 0.000 0.547 66 S N 0.470 116.162 115.700 -0.013 0.000 2.572 66 S HA -0.102 4.365 4.470 -0.005 0.000 0.267 66 S C 1.389 175.962 174.600 -0.046 0.000 1.361 66 S CA -0.250 57.928 58.200 -0.037 0.000 1.009 66 S CB 1.397 64.546 63.200 -0.085 0.000 0.888 66 S HN 0.382 nan 8.310 nan 0.000 0.553 67 Q N 1.146 120.922 119.800 -0.041 0.000 2.472 67 Q HA 0.335 4.672 4.340 -0.005 0.000 0.208 67 Q C 0.820 176.782 176.000 -0.064 0.000 0.958 67 Q CA 0.932 56.711 55.803 -0.041 0.000 0.932 67 Q CB -0.620 28.102 28.738 -0.027 0.000 1.007 67 Q HN 1.360 nan 8.270 nan 0.000 0.508 68 G N -0.125 108.618 108.800 -0.095 0.000 2.525 68 G HA2 0.019 3.976 3.960 -0.005 0.000 0.685 68 G HA3 0.019 3.976 3.960 -0.005 0.000 0.685 68 G C -0.804 174.047 174.900 -0.081 0.000 1.290 68 G CA -0.379 44.646 45.100 -0.125 0.000 0.915 68 G HN 0.605 nan 8.290 nan 0.000 0.548 69 M N -1.040 118.528 119.600 -0.053 0.000 2.534 69 M HA 0.592 5.069 4.480 -0.005 0.000 0.280 69 M C -0.897 175.402 176.300 -0.000 0.000 1.217 69 M CA -1.035 54.263 55.300 -0.003 0.000 0.893 69 M CB 2.011 34.639 32.600 0.048 0.000 1.730 69 M HN 0.720 nan 8.290 nan 0.000 0.483 70 N N 1.594 120.252 118.700 -0.069 0.000 2.529 70 N HA 0.524 5.261 4.740 -0.005 0.000 0.278 70 N C -1.951 173.430 175.510 -0.216 0.000 1.146 70 N CA -0.205 52.721 53.050 -0.207 0.000 0.980 70 N CB 0.885 39.155 38.487 -0.363 0.000 1.124 70 N HN 0.570 nan 8.380 nan 0.000 0.458 71 L N 3.072 124.121 121.223 -0.291 0.000 2.370 71 L HA 0.554 4.891 4.340 -0.005 0.000 0.266 71 L C -1.290 175.388 176.870 -0.320 0.000 1.002 71 L CA -0.557 54.169 54.840 -0.191 0.000 0.818 71 L CB 1.359 43.348 42.059 -0.117 0.000 1.325 71 L HN 0.565 nan 8.230 nan 0.000 0.418 72 W N 3.470 124.732 121.300 -0.064 0.000 2.606 72 W HA 0.685 5.341 4.660 -0.005 0.000 0.332 72 W C -0.553 175.921 176.519 -0.076 0.000 1.052 72 W CA -0.584 56.720 57.345 -0.067 0.000 1.223 72 W CB 0.762 30.160 29.460 -0.103 0.000 1.383 72 W HN 0.152 nan 8.180 nan 0.000 0.524 73 L N 4.088 125.404 121.223 0.156 0.000 2.395 73 L HA 0.285 4.622 4.340 -0.005 0.000 0.269 73 L C 0.518 177.478 176.870 0.151 0.000 1.133 73 L CA -0.772 54.068 54.840 -0.001 0.000 0.812 73 L CB 0.354 42.304 42.059 -0.182 0.000 1.125 73 L HN 0.222 nan 8.230 nan 0.000 0.452 74 M N 1.721 121.411 119.600 0.151 0.000 2.188 74 M HA 0.071 4.548 4.480 -0.005 0.000 0.354 74 M C 1.254 177.663 176.300 0.182 0.000 1.342 74 M CA 0.041 55.429 55.300 0.147 0.000 1.117 74 M CB 0.833 33.510 32.600 0.129 0.000 1.670 74 M HN 0.711 nan 8.290 nan 0.000 0.466 75 T N -1.248 113.360 114.554 0.091 0.000 3.043 75 T HA 0.063 4.410 4.350 -0.005 0.000 0.263 75 T C 0.773 175.511 174.700 0.064 0.000 1.094 75 T CA 0.540 62.705 62.100 0.109 0.000 1.127 75 T CB 0.125 69.038 68.868 0.076 0.000 0.905 75 T HN 0.665 nan 8.240 nan 0.000 0.490 76 S N 0.975 116.685 115.700 0.016 0.000 2.558 76 S HA 0.415 4.882 4.470 -0.005 0.000 0.277 76 S C -2.855 171.767 174.600 0.036 0.000 1.143 76 S CA -0.984 57.228 58.200 0.021 0.000 0.865 76 S CB 1.928 65.153 63.200 0.042 0.000 1.102 76 S HN -0.042 nan 8.310 nan 0.000 0.454 77 P HA 0.096 nan 4.420 nan 0.000 0.245 77 P C 1.026 178.427 177.300 0.169 0.000 1.212 77 P CA 0.236 63.416 63.100 0.133 0.000 0.774 77 P CB 0.062 31.824 31.700 0.103 0.000 0.999 78 E N 0.607 120.910 120.200 0.173 0.000 2.086 78 E HA -0.243 4.104 4.350 -0.005 0.000 0.205 78 E C 1.562 178.295 176.600 0.222 0.000 1.027 78 E CA 1.536 58.077 56.400 0.234 0.000 0.830 78 E CB -0.664 29.226 29.700 0.317 0.000 0.751 78 E HN 0.349 nan 8.360 nan 0.000 0.456 79 Y N -1.060 119.202 120.300 -0.063 0.000 2.181 79 Y HA -0.233 4.314 4.550 -0.005 0.000 0.288 79 Y C 2.497 178.258 175.900 -0.232 0.000 1.146 79 Y CA 1.151 59.151 58.100 -0.166 0.000 1.164 79 Y CB -0.213 38.097 38.460 -0.250 0.000 0.982 79 Y HN 0.294 nan 8.280 nan 0.000 0.515 80 H N -1.045 118.095 119.070 0.117 0.000 2.423 80 H HA -0.118 4.437 4.556 -0.003 0.000 0.297 80 H C 2.146 177.454 175.328 -0.032 0.000 1.075 80 H CA 1.424 57.490 56.048 0.031 0.000 1.342 80 H CB -0.117 29.656 29.762 0.018 0.000 1.395 80 H HN 0.313 nan 8.280 nan 0.000 0.530 81 M N 0.126 119.747 119.600 0.035 0.000 2.254 81 M HA -0.121 4.356 4.480 -0.005 0.000 0.265 81 M C 1.787 177.926 176.300 -0.270 0.000 1.066 81 M CA 1.403 56.635 55.300 -0.113 0.000 1.123 81 M CB 0.047 32.566 32.600 -0.134 0.000 1.388 81 M HN 0.165 nan 8.290 nan 0.000 0.425 82 K N -0.062 120.166 120.400 -0.287 0.000 2.103 82 K HA -0.066 4.251 4.320 -0.005 0.000 0.204 82 K C 2.030 178.540 176.600 -0.149 0.000 1.052 82 K CA 0.982 57.104 56.287 -0.275 0.000 0.945 82 K CB -0.038 32.325 32.500 -0.229 0.000 0.722 82 K HN 0.282 nan 8.250 nan 0.000 0.443 83 R N 0.795 121.238 120.500 -0.095 0.000 2.091 83 R HA -0.088 4.249 4.340 -0.005 0.000 0.238 83 R C 2.286 178.563 176.300 -0.038 0.000 1.136 83 R CA 1.184 57.253 56.100 -0.052 0.000 0.959 83 R CB -0.368 29.924 30.300 -0.014 0.000 0.856 83 R HN 0.139 nan 8.270 nan 0.000 0.437 84 L N 0.453 121.656 121.223 -0.035 0.000 2.083 84 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 84 L C 2.301 179.150 176.870 -0.036 0.000 1.083 84 L CA 1.087 55.913 54.840 -0.025 0.000 0.752 84 L CB -0.364 41.684 42.059 -0.019 0.000 0.899 84 L HN 0.212 nan 8.230 nan 0.000 0.433 85 L N -1.064 120.117 121.223 -0.070 0.000 2.046 85 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 85 L C 2.488 179.334 176.870 -0.041 0.000 1.077 85 L CA 0.873 55.678 54.840 -0.058 0.000 0.747 85 L CB -0.494 41.504 42.059 -0.101 0.000 0.896 85 L HN 0.051 nan 8.230 nan 0.000 0.432 86 V N 0.025 119.908 119.914 -0.051 0.000 2.490 86 V HA -0.243 3.874 4.120 -0.005 0.000 0.250 86 V C 2.489 178.571 176.094 -0.020 0.000 1.061 86 V CA 1.654 63.932 62.300 -0.037 0.000 1.064 86 V CB -0.846 30.950 31.823 -0.045 0.000 0.670 86 V HN 0.486 nan 8.190 nan 0.000 0.461 87 A N -0.467 122.343 122.820 -0.017 0.000 2.235 87 A HA 0.370 4.687 4.320 -0.005 0.000 0.208 87 A C 1.859 179.445 177.584 0.002 0.000 1.172 87 A CA 0.984 53.018 52.037 -0.005 0.000 0.786 87 A CB -0.575 18.424 19.000 -0.003 0.000 0.804 87 A HN 1.271 nan 8.150 nan 0.000 0.479 88 G N -1.595 107.207 108.800 0.003 0.000 2.142 88 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.225 88 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.225 88 G C 0.967 175.880 174.900 0.022 0.000 1.015 88 G CA 0.608 45.717 45.100 0.016 0.000 0.716 88 G HN 1.414 nan 8.290 nan 0.000 0.508 89 C N -0.753 118.557 119.300 0.017 0.000 2.448 89 C HA 0.539 4.996 4.460 -0.005 0.000 0.280 89 C C 2.189 177.206 174.990 0.045 0.000 1.398 89 C CA 0.617 59.650 59.018 0.024 0.000 1.774 89 C CB -1.180 26.569 27.740 0.014 0.000 1.888 89 C HN 2.506 nan 8.230 nan 0.000 0.519 90 G N 1.119 109.951 108.800 0.053 0.000 2.725 90 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.220 90 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.220 90 G C -2.758 172.201 174.900 0.098 0.000 1.357 90 G CA -0.322 44.825 45.100 0.079 0.000 0.866 90 G HN 0.520 nan 8.290 nan 0.000 0.548 91 P HA 0.409 nan 4.420 nan 0.000 0.263 91 P C 0.120 177.521 177.300 0.169 0.000 1.195 91 P CA 0.850 64.037 63.100 0.145 0.000 0.762 91 P CB 0.841 32.616 31.700 0.125 0.000 0.799 92 V N 1.768 121.810 119.914 0.213 0.000 3.049 92 V HA 0.828 4.945 4.120 -0.005 0.000 0.309 92 V C -0.688 175.555 176.094 0.249 0.000 1.148 92 V CA -1.187 61.225 62.300 0.186 0.000 0.990 92 V CB 1.937 33.823 31.823 0.104 0.000 1.039 92 V HN 0.503 nan 8.190 nan 0.000 0.430 93 F N 0.388 120.295 119.950 -0.071 0.000 2.620 93 F HA 0.925 5.450 4.527 -0.004 0.000 0.320 93 F C -0.704 175.036 175.800 -0.100 0.000 1.069 93 F CA -0.898 56.995 58.000 -0.178 0.000 0.953 93 F CB 2.124 40.643 39.000 -0.802 0.000 1.322 93 F HN 0.860 nan 8.300 nan 0.000 0.479 94 Q N 2.081 121.843 119.800 -0.063 0.000 2.345 94 Q HA 0.588 4.925 4.340 -0.005 0.000 0.275 94 Q C -2.300 173.716 176.000 0.026 0.000 1.063 94 Q CA -0.781 54.924 55.803 -0.163 0.000 0.819 94 Q CB 2.523 31.222 28.738 -0.066 0.000 1.356 94 Q HN 0.995 nan 8.270 nan 0.000 0.418 95 L N 4.443 125.660 121.223 -0.010 0.000 2.387 95 L HA 0.504 4.841 4.340 -0.005 0.000 0.259 95 L C -0.593 176.271 176.870 -0.011 0.000 1.050 95 L CA -0.710 54.164 54.840 0.056 0.000 0.922 95 L CB 0.595 42.723 42.059 0.116 0.000 1.280 95 L HN 0.780 nan 8.230 nan 0.000 0.449 96 C N 0.267 119.547 119.300 -0.034 0.000 2.630 96 C HA 0.818 5.275 4.460 -0.005 0.000 0.346 96 C C 0.050 174.947 174.990 -0.155 0.000 1.245 96 C CA -1.275 57.698 59.018 -0.075 0.000 1.804 96 C CB 1.769 29.471 27.740 -0.064 0.000 2.279 96 C HN 0.726 nan 8.230 nan 0.000 0.498 97 R N 1.189 121.576 120.500 -0.189 0.000 2.297 97 R HA 0.657 4.994 4.340 -0.005 0.000 0.308 97 R C -0.385 175.553 176.300 -0.602 0.000 1.029 97 R CA 0.374 56.228 56.100 -0.410 0.000 0.929 97 R CB 0.742 30.835 30.300 -0.345 0.000 1.046 97 R HN 0.972 nan 8.270 nan 0.000 0.461 98 S N 3.359 118.476 115.700 -0.972 0.000 2.607 98 S HA 0.668 5.135 4.470 -0.005 0.000 0.303 98 S C -1.324 172.606 174.600 -1.115 0.000 1.086 98 S CA -0.466 57.213 58.200 -0.869 0.000 0.995 98 S CB 0.882 63.531 63.200 -0.919 0.000 1.084 98 S HN 0.415 nan 8.310 nan 0.000 0.507 99 F N 1.225 121.097 119.950 -0.130 0.000 2.529 99 F HA 0.606 5.129 4.527 -0.008 0.000 0.320 99 F C 0.323 176.339 175.800 0.361 0.000 1.118 99 F CA -0.769 57.326 58.000 0.159 0.000 0.915 99 F CB 1.610 40.704 39.000 0.156 0.000 1.161 99 F HN 0.212 nan 8.300 nan 0.000 0.445 100 R N 1.247 122.132 120.500 0.641 0.000 2.533 100 R HA 0.239 4.576 4.340 -0.005 0.000 0.288 100 R C -1.148 175.227 176.300 0.125 0.000 1.039 100 R CA -0.986 55.334 56.100 0.366 0.000 0.909 100 R CB 1.916 32.426 30.300 0.349 0.000 1.195 100 R HN 0.420 nan 8.270 nan 0.000 0.438 101 N N 4.001 122.440 118.700 -0.435 0.000 2.671 101 N HA -0.024 4.713 4.740 -0.005 0.000 0.274 101 N C -1.008 174.354 175.510 -0.248 0.000 1.188 101 N CA 0.291 52.834 53.050 -0.845 0.000 1.065 101 N CB 0.285 38.155 38.487 -1.028 0.000 1.415 101 N HN 0.594 nan 8.380 nan 0.000 0.511 102 E N 0.623 120.791 120.200 -0.054 0.000 2.366 102 E HA 0.223 4.570 4.350 -0.005 0.000 0.278 102 E C -0.852 175.771 176.600 0.037 0.000 0.923 102 E CA -1.001 55.393 56.400 -0.010 0.000 0.761 102 E CB 1.044 30.741 29.700 -0.006 0.000 1.231 102 E HN 0.410 nan 8.360 nan 0.000 0.443 103 E N 3.067 123.269 120.200 0.003 0.000 2.436 103 E HA 0.020 4.367 4.350 -0.005 0.000 0.262 103 E C -0.061 176.558 176.600 0.031 0.000 1.063 103 E CA -0.321 56.093 56.400 0.022 0.000 0.944 103 E CB 0.851 30.550 29.700 -0.001 0.000 0.950 103 E HN 0.525 nan 8.360 nan 0.000 0.444 104 M N 2.040 121.677 119.600 0.061 0.000 2.248 104 M HA 0.265 4.742 4.480 -0.005 0.000 0.337 104 M C -0.040 176.282 176.300 0.037 0.000 1.121 104 M CA 0.647 55.991 55.300 0.074 0.000 1.155 104 M CB 0.443 33.084 32.600 0.070 0.000 1.514 104 M HN 0.776 nan 8.290 nan 0.000 0.452 105 G N 2.615 111.450 108.800 0.058 0.000 2.687 105 G HA2 0.291 4.248 3.960 -0.005 0.000 0.291 105 G HA3 0.291 4.248 3.960 -0.005 0.000 0.291 105 G C -0.188 174.691 174.900 -0.034 0.000 1.420 105 G CA -0.648 44.461 45.100 0.016 0.000 0.796 105 G HN 0.858 nan 8.290 nan 0.000 0.485 106 R N -1.291 119.099 120.500 -0.184 0.000 2.127 106 R HA -0.056 4.281 4.340 -0.005 0.000 0.238 106 R C 0.639 176.666 176.300 -0.454 0.000 1.134 106 R CA 1.628 57.472 56.100 -0.426 0.000 0.975 106 R CB -0.192 29.647 30.300 -0.769 0.000 0.865 106 R HN 0.619 nan 8.270 nan 0.000 0.447 107 Y N -1.480 118.851 120.300 0.052 0.000 2.682 107 Y HA 0.323 4.870 4.550 -0.006 0.000 0.251 107 Y C -0.267 175.489 175.900 -0.239 0.000 1.172 107 Y CA -0.768 57.280 58.100 -0.086 0.000 1.186 107 Y CB 0.655 39.030 38.460 -0.142 0.000 1.216 107 Y HN 0.002 nan 8.280 nan 0.000 0.540 108 H N 0.164 119.251 119.070 0.028 0.000 2.806 108 H HA 0.366 4.918 4.556 -0.005 0.000 0.367 108 H C -1.315 174.024 175.328 0.019 0.000 1.136 108 H CA -0.895 55.144 56.048 -0.016 0.000 1.178 108 H CB 2.613 32.367 29.762 -0.014 0.000 1.718 108 H HN 0.064 nan 8.280 nan 0.000 0.540 109 N N 1.969 120.769 118.700 0.167 0.000 2.260 109 N HA 0.192 4.929 4.740 -0.005 0.000 0.293 109 N C -1.978 173.699 175.510 0.280 0.000 1.058 109 N CA -1.766 51.398 53.050 0.190 0.000 0.824 109 N CB 2.445 41.029 38.487 0.163 0.000 1.551 109 N HN 0.173 nan 8.380 nan 0.000 0.475 110 P HA -0.125 nan 4.420 nan 0.000 0.221 110 P C -0.898 176.666 177.300 0.439 0.000 1.145 110 P CA 1.248 64.606 63.100 0.431 0.000 0.795 110 P CB 0.087 32.096 31.700 0.515 0.000 0.775 111 E N 0.291 120.636 120.200 0.242 0.000 2.234 111 E HA 0.556 4.903 4.350 -0.005 0.000 0.266 111 E C -0.731 175.887 176.600 0.030 0.000 0.877 111 E CA -1.097 55.250 56.400 -0.088 0.000 0.758 111 E CB 1.621 31.176 29.700 -0.242 0.000 1.170 111 E HN 0.043 nan 8.360 nan 0.000 0.415 112 F N -1.360 118.458 119.950 -0.221 0.000 2.685 112 F HA 0.593 5.119 4.527 -0.003 0.000 0.315 112 F C -0.973 174.737 175.800 -0.151 0.000 1.126 112 F CA -1.251 56.672 58.000 -0.128 0.000 0.950 112 F CB 1.338 40.298 39.000 -0.066 0.000 1.360 112 F HN 0.181 nan 8.300 nan 0.000 0.469 113 T N 2.845 117.413 114.554 0.024 0.000 2.743 113 T HA 0.505 4.852 4.350 -0.005 0.000 0.293 113 T C -0.577 174.157 174.700 0.056 0.000 0.945 113 T CA -0.148 61.920 62.100 -0.053 0.000 1.030 113 T CB 0.826 69.701 68.868 0.012 0.000 0.912 113 T HN 0.670 nan 8.240 nan 0.000 0.483 114 M N 4.131 123.700 119.600 -0.051 0.000 2.472 114 M HA 0.645 5.122 4.480 -0.005 0.000 0.331 114 M C -1.429 174.924 176.300 0.089 0.000 1.170 114 M CA -1.222 54.119 55.300 0.068 0.000 1.009 114 M CB 1.202 33.806 32.600 0.007 0.000 1.672 114 M HN 0.465 nan 8.290 nan 0.000 0.453 115 L N 4.048 125.361 121.223 0.150 0.000 2.316 115 L HA 0.609 4.946 4.340 -0.005 0.000 0.280 115 L C -1.389 175.646 176.870 0.275 0.000 1.006 115 L CA 0.167 55.139 54.840 0.219 0.000 0.836 115 L CB 1.025 43.236 42.059 0.254 0.000 1.221 115 L HN 0.844 nan 8.230 nan 0.000 0.418 116 E N 4.833 125.181 120.200 0.248 0.000 2.256 116 E HA 0.611 4.958 4.350 -0.005 0.000 0.268 116 E C -1.993 174.762 176.600 0.259 0.000 0.877 116 E CA -0.721 55.777 56.400 0.163 0.000 0.757 116 E CB 1.248 31.004 29.700 0.094 0.000 1.183 116 E HN 0.642 nan 8.360 nan 0.000 0.418 117 W N 3.457 124.608 121.300 -0.249 0.000 3.083 117 W HA 0.630 5.286 4.660 -0.005 0.000 0.333 117 W C -2.114 174.085 176.519 -0.533 0.000 1.217 117 W CA -0.853 56.361 57.345 -0.218 0.000 1.170 117 W CB 0.808 30.133 29.460 -0.225 0.000 1.437 117 W HN 0.313 nan 8.180 nan 0.000 0.557 118 Y N 1.967 122.367 120.300 0.166 0.000 2.462 118 Y HA 0.639 5.186 4.550 -0.006 0.000 0.346 118 Y C 0.079 176.018 175.900 0.065 0.000 0.976 118 Y CA -1.328 56.795 58.100 0.038 0.000 1.044 118 Y CB 2.065 40.541 38.460 0.027 0.000 1.230 118 Y HN 0.217 nan 8.280 nan 0.000 0.455 119 R N 3.396 123.929 120.500 0.056 0.000 2.407 119 R HA 0.334 4.671 4.340 -0.005 0.000 0.298 119 R C -3.133 173.158 176.300 -0.015 0.000 1.166 119 R CA -2.310 53.710 56.100 -0.133 0.000 1.006 119 R CB 1.123 31.030 30.300 -0.654 0.000 1.145 119 R HN 0.388 nan 8.270 nan 0.000 0.538 120 P HA 0.043 nan 4.420 nan 0.000 0.269 120 P C -0.530 176.850 177.300 0.133 0.000 1.209 120 P CA 0.217 63.307 63.100 -0.016 0.000 0.776 120 P CB 0.441 32.095 31.700 -0.076 0.000 0.876 121 H N -2.380 116.837 119.070 0.244 0.000 3.631 121 H HA -0.204 4.349 4.556 -0.005 0.000 0.202 121 H C -0.430 175.107 175.328 0.348 0.000 1.029 121 H CA 0.842 57.048 56.048 0.263 0.000 1.208 121 H CB -2.601 27.294 29.762 0.223 0.000 1.124 121 H HN 0.489 nan 8.280 nan 0.000 0.329 122 Y N 1.946 122.352 120.300 0.176 0.000 2.323 122 Y HA 0.200 4.748 4.550 -0.004 0.000 0.331 122 Y C 0.977 176.905 175.900 0.046 0.000 1.092 122 Y CA -0.902 57.270 58.100 0.121 0.000 1.150 122 Y CB 0.842 39.384 38.460 0.136 0.000 1.200 122 Y HN 0.217 nan 8.280 nan 0.000 0.472 123 D N 2.510 122.940 120.400 0.051 0.000 2.466 123 D HA 0.029 4.666 4.640 -0.005 0.000 0.262 123 D C 1.029 177.245 176.300 -0.140 0.000 1.177 123 D CA -0.538 53.322 54.000 -0.233 0.000 1.035 123 D CB 1.080 41.725 40.800 -0.258 0.000 1.105 123 D HN 0.716 nan 8.370 nan 0.000 0.551 124 M N -0.132 119.296 119.600 -0.287 0.000 2.108 124 M HA -0.244 4.233 4.480 -0.005 0.000 0.261 124 M C 1.467 177.585 176.300 -0.304 0.000 1.066 124 M CA 1.541 56.720 55.300 -0.201 0.000 1.107 124 M CB -0.232 32.209 32.600 -0.265 0.000 1.356 124 M HN 0.422 nan 8.290 nan 0.000 0.406 125 Y N -0.179 120.016 120.300 -0.175 0.000 2.200 125 Y HA -0.124 4.423 4.550 -0.005 0.000 0.290 125 Y C 2.644 178.420 175.900 -0.207 0.000 1.137 125 Y CA 1.138 59.080 58.100 -0.263 0.000 1.163 125 Y CB -0.950 37.358 38.460 -0.255 0.000 0.988 125 Y HN 0.219 nan 8.280 nan 0.000 0.518 126 R N 0.478 120.979 120.500 0.002 0.000 2.083 126 R HA -0.168 4.169 4.340 -0.005 0.000 0.237 126 R C 2.305 178.669 176.300 0.106 0.000 1.137 126 R CA 1.141 57.218 56.100 -0.038 0.000 0.951 126 R CB -0.927 29.274 30.300 -0.164 0.000 0.851 126 R HN 0.398 nan 8.270 nan 0.000 0.434 127 L N 0.241 121.582 121.223 0.197 0.000 2.056 127 L HA -0.186 4.151 4.340 -0.005 0.000 0.207 127 L C 2.492 179.430 176.870 0.113 0.000 1.078 127 L CA 1.289 56.297 54.840 0.280 0.000 0.749 127 L CB -0.198 42.001 42.059 0.233 0.000 0.901 127 L HN 0.279 nan 8.230 nan 0.000 0.433 128 M N -0.464 119.025 119.600 -0.184 0.000 2.108 128 M HA -0.268 4.209 4.480 -0.005 0.000 0.261 128 M C 1.850 178.009 176.300 -0.236 0.000 1.066 128 M CA 1.717 56.788 55.300 -0.382 0.000 1.107 128 M CB -0.527 31.650 32.600 -0.705 0.000 1.356 128 M HN 0.327 nan 8.290 nan 0.000 0.406 129 N N 0.167 118.774 118.700 -0.154 0.000 2.166 129 N HA -0.195 4.543 4.740 -0.005 0.000 0.186 129 N C 1.551 177.101 175.510 0.067 0.000 1.019 129 N CA 1.368 54.360 53.050 -0.096 0.000 0.856 129 N CB -0.375 38.067 38.487 -0.075 0.000 0.993 129 N HN 0.518 nan 8.380 nan 0.000 0.426 130 E N 0.795 121.121 120.200 0.210 0.000 2.072 130 E HA -0.079 4.268 4.350 -0.005 0.000 0.191 130 E C 1.750 178.603 176.600 0.422 0.000 0.985 130 E CA 0.690 57.316 56.400 0.376 0.000 0.801 130 E CB 0.170 30.209 29.700 0.566 0.000 0.750 130 E HN -0.014 nan 8.360 nan 0.000 0.452 131 V N 1.665 121.852 119.914 0.455 0.000 2.343 131 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 131 V C 2.212 178.516 176.094 0.351 0.000 1.051 131 V CA 2.068 64.668 62.300 0.501 0.000 1.036 131 V CB -0.643 31.530 31.823 0.583 0.000 0.654 131 V HN 0.393 nan 8.190 nan 0.000 0.451 132 D N 0.270 120.836 120.400 0.277 0.000 2.104 132 D HA -0.200 4.437 4.640 -0.005 0.000 0.194 132 D C 1.829 178.183 176.300 0.090 0.000 0.994 132 D CA 1.507 55.594 54.000 0.146 0.000 0.830 132 D CB -0.205 40.538 40.800 -0.095 0.000 0.959 132 D HN 0.405 nan 8.370 nan 0.000 0.452 133 D N -0.272 120.194 120.400 0.110 0.000 2.117 133 D HA -0.143 4.494 4.640 -0.005 0.000 0.197 133 D C 2.102 178.439 176.300 0.062 0.000 0.987 133 D CA 0.453 54.529 54.000 0.127 0.000 0.829 133 D CB -0.428 40.513 40.800 0.236 0.000 0.961 133 D HN 0.242 nan 8.370 nan 0.000 0.460 134 L N 0.532 121.685 121.223 -0.118 0.000 2.046 134 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 134 L C 2.138 178.859 176.870 -0.249 0.000 1.077 134 L CA 1.350 55.854 54.840 -0.560 0.000 0.747 134 L CB -0.477 41.085 42.059 -0.828 0.000 0.896 134 L HN 0.011 nan 8.230 nan 0.000 0.432 135 L N -1.000 120.171 121.223 -0.087 0.000 2.017 135 L HA -0.240 4.097 4.340 -0.005 0.000 0.208 135 L C 2.664 179.501 176.870 -0.056 0.000 1.073 135 L CA 1.536 56.344 54.840 -0.053 0.000 0.745 135 L CB -0.721 41.330 42.059 -0.014 0.000 0.894 135 L HN 0.382 nan 8.230 nan 0.000 0.432 136 Q N -0.460 119.318 119.800 -0.037 0.000 2.096 136 Q HA -0.292 4.045 4.340 -0.005 0.000 0.204 136 Q C 2.201 178.190 176.000 -0.019 0.000 0.982 136 Q CA 1.768 57.555 55.803 -0.027 0.000 0.850 136 Q CB -0.162 28.570 28.738 -0.010 0.000 0.901 136 Q HN 0.529 nan 8.270 nan 0.000 0.422 137 Q N 0.484 120.268 119.800 -0.026 0.000 1.990 137 Q HA -0.143 4.194 4.340 -0.005 0.000 0.200 137 Q C 2.221 178.201 176.000 -0.034 0.000 0.980 137 Q CA 1.818 57.610 55.803 -0.019 0.000 0.832 137 Q CB -0.021 28.720 28.738 0.004 0.000 0.897 137 Q HN 0.372 nan 8.270 nan 0.000 0.427 138 V N -0.754 119.119 119.914 -0.068 0.000 2.548 138 V HA -0.114 4.003 4.120 -0.005 0.000 0.249 138 V C 1.786 177.872 176.094 -0.013 0.000 1.055 138 V CA 1.155 63.426 62.300 -0.048 0.000 1.065 138 V CB -0.153 31.626 31.823 -0.073 0.000 0.681 138 V HN 0.325 nan 8.190 nan 0.000 0.462 139 L N 0.725 121.945 121.223 -0.004 0.000 2.416 139 L HA 0.350 4.687 4.340 -0.005 0.000 0.216 139 L C 1.177 178.072 176.870 0.041 0.000 1.098 139 L CA 1.489 56.351 54.840 0.038 0.000 0.840 139 L CB -0.874 41.226 42.059 0.069 0.000 0.981 139 L HN 0.712 nan 8.230 nan 0.000 0.462 140 D N -0.787 119.623 120.400 0.017 0.000 2.699 140 D HA -0.204 4.433 4.640 -0.005 0.000 0.239 140 D C 0.129 176.448 176.300 0.031 0.000 1.136 140 D CA 0.822 54.833 54.000 0.018 0.000 0.668 140 D CB -1.048 39.765 40.800 0.021 0.000 1.060 140 D HN 0.445 nan 8.370 nan 0.000 0.429 141 C N -1.452 117.857 119.300 0.016 0.000 2.407 141 C HA 0.960 5.417 4.460 -0.005 0.000 0.366 141 C C -1.962 173.015 174.990 -0.020 0.000 1.213 141 C CA -1.664 57.363 59.018 0.015 0.000 2.011 141 C CB 1.262 28.969 27.740 -0.055 0.000 2.306 141 C HN 0.308 nan 8.230 nan 0.000 0.527 142 P HA 0.320 nan 4.420 nan 0.000 0.274 142 P C -0.094 177.183 177.300 -0.038 0.000 1.246 142 P CA 0.341 63.432 63.100 -0.014 0.000 0.795 142 P CB 0.376 32.082 31.700 0.010 0.000 1.006 143 A N 1.056 123.861 122.820 -0.026 0.000 2.555 143 A HA 0.383 4.700 4.320 -0.005 0.000 0.233 143 A C 0.758 178.327 177.584 -0.024 0.000 1.060 143 A CA 0.282 52.300 52.037 -0.032 0.000 0.759 143 A CB -0.691 18.287 19.000 -0.037 0.000 0.995 143 A HN 0.691 nan 8.150 nan 0.000 0.506 144 A N 0.936 123.746 122.820 -0.017 0.000 2.313 144 A HA 0.543 4.860 4.320 -0.005 0.000 0.261 144 A C 0.422 178.028 177.584 0.037 0.000 1.090 144 A CA 0.085 52.153 52.037 0.053 0.000 0.807 144 A CB 0.152 19.293 19.000 0.235 0.000 1.055 144 A HN 0.971 nan 8.150 nan 0.000 0.492 145 E N 0.225 120.501 120.200 0.127 0.000 2.214 145 E HA 0.533 4.880 4.350 -0.005 0.000 0.274 145 E C -0.679 176.043 176.600 0.205 0.000 0.977 145 E CA -0.403 56.071 56.400 0.123 0.000 0.827 145 E CB 1.170 30.953 29.700 0.139 0.000 1.130 145 E HN 0.608 nan 8.360 nan 0.000 0.394 146 S N 3.924 119.730 115.700 0.177 0.000 2.502 146 S HA 0.625 5.092 4.470 -0.005 0.000 0.304 146 S C -0.977 173.841 174.600 0.362 0.000 1.097 146 S CA -0.978 57.412 58.200 0.316 0.000 1.045 146 S CB 1.461 64.766 63.200 0.174 0.000 1.019 146 S HN 0.477 nan 8.310 nan 0.000 0.481 147 L N 2.692 124.143 121.223 0.380 0.000 2.436 147 L HA 0.686 5.023 4.340 -0.005 0.000 0.268 147 L C 0.007 176.778 176.870 -0.165 0.000 0.974 147 L CA -0.121 54.814 54.840 0.158 0.000 0.826 147 L CB 2.257 44.404 42.059 0.147 0.000 1.291 147 L HN 1.012 nan 8.230 nan 0.000 0.406 148 S N 2.978 118.417 115.700 -0.435 0.000 2.585 148 S HA 0.115 4.582 4.470 -0.005 0.000 0.273 148 S C 1.090 175.592 174.600 -0.164 0.000 1.339 148 S CA 0.041 57.827 58.200 -0.691 0.000 1.028 148 S CB 0.331 63.291 63.200 -0.399 0.000 0.906 148 S HN 0.681 nan 8.310 nan 0.000 0.528 149 Y N 1.748 121.913 120.300 -0.226 0.000 2.114 149 Y HA -0.268 4.279 4.550 -0.005 0.000 0.282 149 Y C 2.849 178.764 175.900 0.025 0.000 1.165 149 Y CA 2.515 60.538 58.100 -0.128 0.000 1.148 149 Y CB -0.396 37.864 38.460 -0.332 0.000 0.972 149 Y HN 0.940 nan 8.280 nan 0.000 0.504 150 Q N -0.098 119.801 119.800 0.164 0.000 2.061 150 Q HA -0.304 4.033 4.340 -0.005 0.000 0.204 150 Q C 2.167 178.214 176.000 0.078 0.000 0.984 150 Q CA 2.208 58.072 55.803 0.102 0.000 0.846 150 Q CB -0.251 28.528 28.738 0.067 0.000 0.902 150 Q HN 0.653 nan 8.270 nan 0.000 0.421 151 Q N -0.256 119.564 119.800 0.033 0.000 2.124 151 Q HA -0.142 4.195 4.340 -0.005 0.000 0.202 151 Q C 2.087 178.085 176.000 -0.004 0.000 0.977 151 Q CA 1.334 57.141 55.803 0.007 0.000 0.850 151 Q CB -0.171 28.562 28.738 -0.007 0.000 0.901 151 Q HN 0.519 nan 8.270 nan 0.000 0.429 152 A N 0.234 123.066 122.820 0.020 0.000 1.902 152 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 152 A C 1.788 179.371 177.584 -0.001 0.000 1.181 152 A CA 1.126 53.179 52.037 0.027 0.000 0.623 152 A CB -0.771 18.222 19.000 -0.012 0.000 0.818 152 A HN 0.337 nan 8.150 nan 0.000 0.443 153 F N -0.145 119.715 119.950 -0.149 0.000 2.146 153 F HA -0.109 4.415 4.527 -0.005 0.000 0.298 153 F C 2.168 177.921 175.800 -0.078 0.000 1.096 153 F CA 1.436 59.362 58.000 -0.122 0.000 1.275 153 F CB -0.211 38.712 39.000 -0.129 0.000 1.008 153 F HN 0.106 nan 8.300 nan 0.000 0.480 154 L N -0.508 120.775 121.223 0.099 0.000 2.017 154 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 154 L C 2.547 179.368 176.870 -0.082 0.000 1.073 154 L CA 1.430 56.280 54.840 0.017 0.000 0.745 154 L CB -0.533 41.530 42.059 0.007 0.000 0.894 154 L HN 0.027 nan 8.230 nan 0.000 0.432 155 R N -1.035 119.356 120.500 -0.180 0.000 2.092 155 R HA -0.175 4.162 4.340 -0.005 0.000 0.231 155 R C 1.909 177.905 176.300 -0.507 0.000 1.119 155 R CA 1.620 57.490 56.100 -0.383 0.000 0.970 155 R CB -0.042 29.916 30.300 -0.569 0.000 0.864 155 R HN 0.283 nan 8.270 nan 0.000 0.440 156 Y N -1.418 118.792 120.300 -0.151 0.000 2.481 156 Y HA 0.237 4.784 4.550 -0.005 0.000 0.258 156 Y C 1.208 177.000 175.900 -0.181 0.000 1.103 156 Y CA 0.201 58.189 58.100 -0.186 0.000 1.287 156 Y CB 0.714 39.008 38.460 -0.277 0.000 1.108 156 Y HN -0.031 nan 8.280 nan 0.000 0.529 157 L N -0.716 120.473 121.223 -0.057 0.000 3.086 157 L HA 0.198 4.535 4.340 -0.005 0.000 0.274 157 L C -0.054 176.817 176.870 0.002 0.000 1.184 157 L CA 0.105 54.916 54.840 -0.048 0.000 1.002 157 L CB 0.315 42.307 42.059 -0.112 0.000 1.383 157 L HN 0.020 nan 8.230 nan 0.000 0.582 158 E N 1.449 121.643 120.200 -0.009 0.000 2.269 158 E HA -0.221 4.126 4.350 -0.005 0.000 0.223 158 E C -0.235 176.389 176.600 0.040 0.000 1.244 158 E CA 0.585 56.987 56.400 0.003 0.000 0.713 158 E CB -1.153 28.542 29.700 -0.008 0.000 1.178 158 E HN 0.448 nan 8.360 nan 0.000 0.370 159 I N 0.104 120.725 120.570 0.086 0.000 2.913 159 I HA 0.233 4.400 4.170 -0.005 0.000 0.302 159 I C -1.528 174.669 176.117 0.133 0.000 1.246 159 I CA -0.949 60.419 61.300 0.114 0.000 1.010 159 I CB 2.011 40.106 38.000 0.158 0.000 1.259 159 I HN -0.083 nan 8.210 nan 0.000 0.434 160 D N 7.568 128.013 120.400 0.074 0.000 2.412 160 D HA 0.376 5.013 4.640 -0.005 0.000 0.224 160 D C -1.837 174.448 176.300 -0.024 0.000 1.093 160 D CA -2.435 51.585 54.000 0.034 0.000 0.850 160 D CB 1.737 42.548 40.800 0.018 0.000 1.046 160 D HN 0.226 nan 8.370 nan 0.000 0.507 161 P HA -0.069 nan 4.420 nan 0.000 0.230 161 P C 1.230 178.453 177.300 -0.128 0.000 1.158 161 P CA 0.532 63.467 63.100 -0.274 0.000 0.769 161 P CB 0.438 31.701 31.700 -0.728 0.000 0.807 162 L N -0.456 120.722 121.223 -0.075 0.000 2.446 162 L HA 0.050 4.387 4.340 -0.005 0.000 0.219 162 L C 2.237 179.084 176.870 -0.039 0.000 1.116 162 L CA 1.349 56.154 54.840 -0.060 0.000 0.844 162 L CB -0.468 41.557 42.059 -0.056 0.000 0.970 162 L HN 0.143 nan 8.230 nan 0.000 0.457 163 S N -1.284 114.401 115.700 -0.025 0.000 2.691 163 S HA 0.276 4.743 4.470 -0.005 0.000 0.258 163 S C 1.045 175.645 174.600 0.001 0.000 1.078 163 S CA 0.198 58.393 58.200 -0.008 0.000 1.000 163 S CB 0.126 63.324 63.200 -0.002 0.000 0.942 163 S HN 0.098 nan 8.310 nan 0.000 0.521 164 A N 2.639 125.460 122.820 0.002 0.000 2.613 164 A HA 0.191 4.508 4.320 -0.005 0.000 0.230 164 A C 0.252 177.847 177.584 0.018 0.000 1.051 164 A CA 0.478 52.525 52.037 0.017 0.000 0.754 164 A CB -0.324 18.694 19.000 0.030 0.000 0.979 164 A HN 0.535 nan 8.150 nan 0.000 0.510 165 D N 0.453 120.867 120.400 0.024 0.000 2.329 165 D HA 0.134 4.771 4.640 -0.005 0.000 0.246 165 D C 1.112 177.430 176.300 0.030 0.000 1.111 165 D CA -0.237 53.777 54.000 0.023 0.000 0.941 165 D CB 1.268 42.081 40.800 0.021 0.000 1.169 165 D HN 0.541 nan 8.370 nan 0.000 0.441 166 K N 0.571 120.988 120.400 0.029 0.000 2.032 166 K HA -0.185 4.132 4.320 -0.005 0.000 0.209 166 K C 1.941 178.562 176.600 0.036 0.000 1.048 166 K CA 2.437 58.745 56.287 0.034 0.000 0.927 166 K CB -0.577 31.941 32.500 0.029 0.000 0.712 166 K HN 0.590 nan 8.250 nan 0.000 0.441 167 T N -1.228 113.343 114.554 0.029 0.000 2.684 167 T HA -0.223 4.124 4.350 -0.005 0.000 0.267 167 T C 1.897 176.616 174.700 0.031 0.000 1.036 167 T CA 1.545 63.661 62.100 0.027 0.000 1.148 167 T CB -0.547 68.334 68.868 0.021 0.000 0.863 167 T HN 0.370 nan 8.240 nan 0.000 0.436 168 Q N 0.979 120.799 119.800 0.033 0.000 2.135 168 Q HA 0.004 4.341 4.340 -0.005 0.000 0.204 168 Q C 2.541 178.573 176.000 0.053 0.000 0.981 168 Q CA 1.540 57.366 55.803 0.038 0.000 0.856 168 Q CB -0.611 28.150 28.738 0.038 0.000 0.902 168 Q HN 0.541 nan 8.270 nan 0.000 0.425 169 L N 0.199 121.460 121.223 0.062 0.000 2.046 169 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 169 L C 2.461 179.377 176.870 0.077 0.000 1.077 169 L CA 1.254 56.146 54.840 0.087 0.000 0.747 169 L CB -0.440 41.675 42.059 0.093 0.000 0.896 169 L HN 0.185 nan 8.230 nan 0.000 0.432 170 R N -0.078 120.456 120.500 0.056 0.000 2.148 170 R HA -0.093 4.244 4.340 -0.005 0.000 0.227 170 R C 1.173 177.493 176.300 0.032 0.000 1.103 170 R CA 0.354 56.479 56.100 0.042 0.000 0.983 170 R CB -0.217 30.102 30.300 0.032 0.000 0.874 170 R HN 0.463 nan 8.270 nan 0.000 0.451 186 E N 0.590 120.810 120.200 0.034 0.000 2.476 186 E HA 0.030 4.377 4.350 -0.005 0.000 0.199 186 E C 0.061 176.681 176.600 0.034 0.000 1.021 186 E CA 0.089 56.507 56.400 0.030 0.000 0.907 186 E CB 0.644 30.358 29.700 0.022 0.000 0.974 186 E HN 0.330 nan 8.360 nan 0.000 0.489 187 D N 1.464 121.889 120.400 0.041 0.000 2.339 187 D HA 0.045 4.682 4.640 -0.005 0.000 0.241 187 D C 1.066 177.402 176.300 0.059 0.000 1.183 187 D CA -0.127 53.900 54.000 0.046 0.000 0.859 187 D CB 1.008 41.837 40.800 0.050 0.000 1.067 187 D HN -0.092 nan 8.370 nan 0.000 0.484 188 R N 3.267 123.797 120.500 0.051 0.000 2.083 188 R HA -0.161 4.176 4.340 -0.005 0.000 0.237 188 R C 1.136 177.482 176.300 0.077 0.000 1.137 188 R CA 1.571 57.704 56.100 0.056 0.000 0.951 188 R CB 0.175 30.497 30.300 0.036 0.000 0.851 188 R HN 0.520 nan 8.270 nan 0.000 0.434 189 D N -0.783 119.663 120.400 0.077 0.000 2.144 189 D HA -0.113 4.524 4.640 -0.005 0.000 0.199 189 D C 1.712 178.103 176.300 0.152 0.000 0.984 189 D CA 1.638 55.702 54.000 0.106 0.000 0.834 189 D CB -0.185 40.674 40.800 0.098 0.000 0.955 189 D HN 0.294 nan 8.370 nan 0.000 0.465 190 T N 1.281 115.920 114.554 0.142 0.000 2.788 190 T HA -0.129 4.218 4.350 -0.005 0.000 0.268 190 T C 1.942 176.744 174.700 0.170 0.000 1.044 190 T CA 0.382 62.579 62.100 0.161 0.000 1.139 190 T CB -0.152 68.795 68.868 0.132 0.000 0.867 190 T HN 0.002 nan 8.240 nan 0.000 0.454 191 L N 0.749 122.061 121.223 0.148 0.000 2.017 191 L HA 0.057 4.394 4.340 -0.005 0.000 0.208 191 L C 2.308 179.313 176.870 0.225 0.000 1.073 191 L CA 1.470 56.405 54.840 0.158 0.000 0.745 191 L CB -0.880 41.251 42.059 0.121 0.000 0.894 191 L HN 0.271 nan 8.230 nan 0.000 0.432 192 L N -1.370 119.990 121.223 0.229 0.000 2.046 192 L HA -0.273 4.064 4.340 -0.005 0.000 0.208 192 L C 2.566 179.720 176.870 0.473 0.000 1.077 192 L CA 1.269 56.310 54.840 0.335 0.000 0.747 192 L CB -0.514 41.677 42.059 0.221 0.000 0.896 192 L HN 0.394 nan 8.230 nan 0.000 0.432 193 Q N -0.562 119.449 119.800 0.352 0.000 2.119 193 Q HA -0.230 4.107 4.340 -0.005 0.000 0.201 193 Q C 2.209 178.412 176.000 0.339 0.000 0.972 193 Q CA 1.177 57.181 55.803 0.335 0.000 0.847 193 Q CB -0.193 28.669 28.738 0.205 0.000 0.903 193 Q HN 0.334 nan 8.270 nan 0.000 0.433 194 L N 0.753 122.165 121.223 0.315 0.000 1.994 194 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 194 L C 1.955 179.057 176.870 0.388 0.000 1.071 194 L CA 1.672 56.729 54.840 0.361 0.000 0.745 194 L CB -0.476 41.745 42.059 0.270 0.000 0.892 194 L HN 0.194 nan 8.230 nan 0.000 0.431 195 L N -1.763 119.655 121.223 0.324 0.000 2.083 195 L HA -0.235 4.103 4.340 -0.005 0.000 0.209 195 L C 2.489 179.381 176.870 0.036 0.000 1.083 195 L CA 1.443 56.410 54.840 0.211 0.000 0.752 195 L CB -0.750 41.492 42.059 0.305 0.000 0.899 195 L HN 0.302 nan 8.230 nan 0.000 0.433 196 F N 0.978 120.959 119.950 0.053 0.000 2.113 196 F HA -0.207 4.317 4.527 -0.005 0.000 0.297 196 F C 2.525 178.222 175.800 -0.172 0.000 1.103 196 F CA 1.975 59.895 58.000 -0.132 0.000 1.248 196 F CB -0.425 38.645 39.000 0.117 0.000 0.999 196 F HN -0.080 nan 8.300 nan 0.000 0.475 197 T N 0.344 115.004 114.554 0.176 0.000 2.652 197 T HA -0.214 4.133 4.350 -0.005 0.000 0.267 197 T C 1.622 176.058 174.700 -0.440 0.000 1.039 197 T CA 2.125 64.139 62.100 -0.144 0.000 1.153 197 T CB -0.613 68.073 68.868 -0.302 0.000 0.863 197 T HN 0.227 nan 8.240 nan 0.000 0.428 198 F N 0.201 120.115 119.950 -0.060 0.000 2.698 198 F HA 0.379 4.903 4.527 -0.005 0.000 0.295 198 F C 2.364 178.055 175.800 -0.181 0.000 1.124 198 F CA 0.031 57.971 58.000 -0.099 0.000 1.426 198 F CB -0.099 38.873 39.000 -0.048 0.000 1.120 198 F HN 0.212 nan 8.300 nan 0.000 0.583 199 G N -0.820 107.908 108.800 -0.120 0.000 2.743 199 G HA2 0.129 4.086 3.960 -0.005 0.000 0.206 199 G HA3 0.129 4.086 3.960 -0.005 0.000 0.206 199 G C 1.308 175.927 174.900 -0.469 0.000 1.115 199 G CA 0.570 45.522 45.100 -0.246 0.000 0.782 199 G HN 0.150 nan 8.290 nan 0.000 0.524 200 V N -0.059 119.421 119.914 -0.724 0.000 2.735 200 V HA 0.097 4.214 4.120 -0.005 0.000 0.234 200 V C 2.241 177.739 176.094 -0.993 0.000 1.121 200 V CA 1.078 62.783 62.300 -0.991 0.000 1.160 200 V CB -0.206 30.763 31.823 -1.422 0.000 0.908 200 V HN 0.277 nan 8.190 nan 0.000 0.495 201 E N 0.497 120.075 120.200 -1.035 0.000 2.113 201 E HA -0.275 4.072 4.350 -0.005 0.000 0.210 201 E C -0.528 175.772 176.600 -0.500 0.000 1.040 201 E CA 2.539 58.488 56.400 -0.751 0.000 0.847 201 E CB -0.949 28.466 29.700 -0.475 0.000 0.755 201 E HN 0.489 nan 8.360 nan 0.000 0.459 202 P HA -0.098 nan 4.420 nan 0.000 0.225 202 P C -0.014 177.092 177.300 -0.324 0.000 1.148 202 P CA 1.307 64.235 63.100 -0.287 0.000 0.779 202 P CB 0.020 31.592 31.700 -0.213 0.000 0.780 203 N N -0.987 117.400 118.700 -0.521 0.000 2.325 203 N HA 0.111 4.848 4.740 -0.005 0.000 0.182 203 N C 0.875 176.080 175.510 -0.508 0.000 1.088 203 N CA -0.192 52.502 53.050 -0.593 0.000 0.879 203 N CB 0.123 37.945 38.487 -1.108 0.000 0.983 203 N HN 0.236 nan 8.380 nan 0.000 0.471 204 I N -3.042 117.253 120.570 -0.459 0.000 3.062 204 I HA 0.573 4.740 4.170 -0.005 0.000 0.318 204 I C 1.029 177.121 176.117 -0.042 0.000 1.026 204 I CA -0.828 60.346 61.300 -0.210 0.000 1.096 204 I CB 0.593 38.467 38.000 -0.210 0.000 1.348 204 I HN -0.028 nan 8.210 nan 0.000 0.543 205 G N 1.996 110.852 108.800 0.093 0.000 2.341 205 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.292 205 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.292 205 G C 0.579 175.584 174.900 0.176 0.000 1.021 205 G CA 0.919 46.151 45.100 0.221 0.000 0.905 205 G HN 0.873 nan 8.290 nan 0.000 0.508 206 K N -0.935 119.522 120.400 0.096 0.000 2.098 206 K HA 0.061 4.378 4.320 -0.005 0.000 0.203 206 K C 1.972 178.623 176.600 0.085 0.000 1.051 206 K CA 1.079 57.388 56.287 0.037 0.000 0.957 206 K CB 0.034 32.538 32.500 0.006 0.000 0.738 206 K HN 0.316 nan 8.250 nan 0.000 0.447 207 E N 1.090 121.376 120.200 0.143 0.000 2.307 207 E HA 0.022 4.369 4.350 -0.005 0.000 0.195 207 E C 0.208 176.966 176.600 0.263 0.000 0.975 207 E CA 0.600 57.095 56.400 0.157 0.000 0.878 207 E CB 0.594 30.355 29.700 0.102 0.000 0.845 207 E HN 0.323 nan 8.360 nan 0.000 0.488 208 K N 0.098 120.678 120.400 0.301 0.000 2.555 208 K HA 0.421 4.739 4.320 -0.005 0.000 0.279 208 K C -3.087 173.580 176.600 0.111 0.000 0.986 208 K CA -1.882 54.507 56.287 0.170 0.000 0.880 208 K CB 2.083 34.620 32.500 0.061 0.000 1.474 208 K HN -0.329 nan 8.250 nan 0.000 0.433 209 P HA 0.035 nan 4.420 nan 0.000 0.268 209 P C -0.771 176.643 177.300 0.190 0.000 1.205 209 P CA 0.043 63.084 63.100 -0.098 0.000 0.771 209 P CB 0.555 32.084 31.700 -0.286 0.000 0.858 210 T N 3.582 118.295 114.554 0.264 0.000 2.786 210 T HA 0.434 4.781 4.350 -0.005 0.000 0.283 210 T C -0.390 174.560 174.700 0.416 0.000 0.992 210 T CA -0.076 62.230 62.100 0.342 0.000 0.954 210 T CB 0.048 69.079 68.868 0.272 0.000 0.934 210 T HN 0.078 nan 8.240 nan 0.000 0.440 211 F N 2.516 122.628 119.950 0.270 0.000 2.405 211 F HA 0.464 4.988 4.527 -0.005 0.000 0.355 211 F C 0.207 176.276 175.800 0.449 0.000 1.121 211 F CA -0.973 57.242 58.000 0.358 0.000 1.112 211 F CB 1.091 40.236 39.000 0.243 0.000 1.126 211 F HN 0.185 nan 8.300 nan 0.000 0.481 212 V N 5.906 126.226 119.914 0.676 0.000 2.347 212 V HA 0.346 4.463 4.120 -0.005 0.000 0.280 212 V C -0.566 175.964 176.094 0.726 0.000 1.021 212 V CA -0.777 61.866 62.300 0.571 0.000 0.847 212 V CB 0.420 32.592 31.823 0.581 0.000 0.990 212 V HN 0.632 nan 8.190 nan 0.000 0.444 213 Y N 0.903 121.506 120.300 0.505 0.000 2.659 213 Y HA 0.708 5.255 4.550 -0.005 0.000 0.333 213 Y C 0.207 176.395 175.900 0.481 0.000 1.064 213 Y CA -1.742 56.673 58.100 0.525 0.000 1.141 213 Y CB 0.812 39.464 38.460 0.319 0.000 1.316 213 Y HN 0.704 nan 8.280 nan 0.000 0.509 214 H N -0.029 119.404 119.070 0.605 0.000 2.847 214 H HA -0.170 4.383 4.556 -0.005 0.000 0.336 214 H C -1.303 174.130 175.328 0.174 0.000 1.221 214 H CA -0.029 56.232 56.048 0.356 0.000 1.162 214 H CB -1.023 28.914 29.762 0.292 0.000 1.566 214 H HN 0.472 nan 8.280 nan 0.000 0.430 215 F N 0.958 120.964 119.950 0.094 0.000 2.440 215 F HA 0.186 4.711 4.527 -0.004 0.000 0.323 215 F C -1.396 174.197 175.800 -0.346 0.000 1.192 215 F CA -1.962 55.852 58.000 -0.310 0.000 1.252 215 F CB 0.046 38.897 39.000 -0.248 0.000 1.214 215 F HN 0.054 nan 8.300 nan 0.000 0.578 216 P HA 0.029 nan 4.420 nan 0.000 0.267 216 P C -0.188 177.047 177.300 -0.107 0.000 1.200 216 P CA 0.414 63.368 63.100 -0.243 0.000 0.772 216 P CB 0.609 32.140 31.700 -0.283 0.000 0.855 217 A N 2.561 125.334 122.820 -0.078 0.000 1.927 217 A HA -0.239 4.078 4.320 -0.005 0.000 0.220 217 A C 2.381 179.934 177.584 -0.053 0.000 1.185 217 A CA 2.456 54.462 52.037 -0.051 0.000 0.639 217 A CB -1.654 17.332 19.000 -0.022 0.000 0.820 217 A HN 0.536 nan 8.150 nan 0.000 0.451 218 S N -0.860 114.812 115.700 -0.046 0.000 2.442 218 S HA -0.127 4.340 4.470 -0.005 0.000 0.236 218 S C 1.440 176.022 174.600 -0.030 0.000 1.007 218 S CA 1.309 59.490 58.200 -0.033 0.000 0.965 218 S CB -0.290 62.900 63.200 -0.017 0.000 0.773 218 S HN 0.712 nan 8.310 nan 0.000 0.504 219 Q N -0.162 119.616 119.800 -0.037 0.000 2.225 219 Q HA 0.420 4.757 4.340 -0.005 0.000 0.259 219 Q C 1.394 177.335 176.000 -0.098 0.000 0.872 219 Q CA 0.074 55.862 55.803 -0.025 0.000 1.042 219 Q CB 0.520 29.274 28.738 0.028 0.000 1.142 219 Q HN 0.509 nan 8.270 nan 0.000 0.463 220 A N 0.335 123.077 122.820 -0.130 0.000 2.067 220 A HA -0.107 4.210 4.320 -0.005 0.000 0.219 220 A C 1.379 178.714 177.584 -0.416 0.000 1.158 220 A CA 1.125 53.024 52.037 -0.231 0.000 0.661 220 A CB -0.087 18.802 19.000 -0.186 0.000 0.801 220 A HN 0.416 nan 8.150 nan 0.000 0.452 221 S N -2.406 113.131 115.700 -0.272 0.000 4.139 221 S HA -0.271 4.196 4.470 -0.005 0.000 0.603 221 S C 0.306 174.706 174.600 -0.333 0.000 1.897 221 S CA 1.715 59.768 58.200 -0.245 0.000 4.241 221 S CB -1.463 61.581 63.200 -0.259 0.000 0.221 221 S HN 0.780 nan 8.310 nan 0.000 0.488 222 L N 1.881 122.782 121.223 -0.536 0.000 2.928 222 L HA 0.666 5.003 4.340 -0.005 0.000 0.246 222 L C 0.568 177.153 176.870 -0.475 0.000 1.239 222 L CA 0.841 55.492 54.840 -0.316 0.000 1.035 222 L CB -0.075 42.031 42.059 0.079 0.000 1.360 222 L HN 0.632 nan 8.230 nan 0.000 0.529 223 A N -0.503 121.837 122.820 -0.800 0.000 2.295 223 A HA 0.538 4.855 4.320 -0.005 0.000 0.318 223 A C 0.030 177.472 177.584 -0.237 0.000 1.134 223 A CA -0.380 51.366 52.037 -0.485 0.000 0.827 223 A CB 0.589 19.260 19.000 -0.549 0.000 1.136 223 A HN 0.297 nan 8.150 nan 0.000 0.493 224 Q N 0.902 120.625 119.800 -0.128 0.000 2.373 224 Q HA 0.290 4.627 4.340 -0.005 0.000 0.255 224 Q C -0.549 175.433 176.000 -0.030 0.000 0.980 224 Q CA -0.395 55.349 55.803 -0.099 0.000 0.882 224 Q CB 0.394 29.047 28.738 -0.141 0.000 1.249 224 Q HN 0.594 nan 8.270 nan 0.000 0.438 225 I N 2.233 122.785 120.570 -0.030 0.000 2.581 225 I HA 0.020 4.187 4.170 -0.005 0.000 0.288 225 I C 0.644 176.779 176.117 0.030 0.000 1.047 225 I CA 0.266 61.563 61.300 -0.006 0.000 1.374 225 I CB 1.130 39.124 38.000 -0.009 0.000 1.423 225 I HN 0.656 nan 8.210 nan 0.000 0.549 226 S N 3.351 119.059 115.700 0.014 0.000 2.560 226 S HA 0.030 4.497 4.470 -0.005 0.000 0.284 226 S C 1.247 175.868 174.600 0.035 0.000 1.327 226 S CA -0.096 58.113 58.200 0.015 0.000 1.055 226 S CB 0.427 63.550 63.200 -0.129 0.000 0.868 226 S HN 0.695 nan 8.310 nan 0.000 0.506 227 T N 4.152 118.746 114.554 0.066 0.000 3.014 227 T HA 0.022 4.369 4.350 -0.005 0.000 0.263 227 T C 1.468 176.202 174.700 0.057 0.000 1.078 227 T CA 0.651 62.791 62.100 0.065 0.000 1.135 227 T CB -0.064 68.851 68.868 0.078 0.000 0.895 227 T HN 0.643 nan 8.240 nan 0.000 0.480 228 E N 1.152 121.383 120.200 0.052 0.000 2.122 228 E HA 0.054 4.401 4.350 -0.005 0.000 0.190 228 E C 0.441 177.049 176.600 0.013 0.000 0.977 228 E CA 0.676 57.103 56.400 0.046 0.000 0.820 228 E CB 0.112 29.854 29.700 0.070 0.000 0.770 228 E HN 0.332 nan 8.360 nan 0.000 0.462 229 D N -0.270 120.107 120.400 -0.038 0.000 2.386 229 D HA 0.039 4.676 4.640 -0.005 0.000 0.247 229 D C 0.576 176.782 176.300 -0.156 0.000 1.336 229 D CA -0.443 53.487 54.000 -0.116 0.000 0.976 229 D CB 0.404 41.113 40.800 -0.151 0.000 1.257 229 D HN 0.024 nan 8.370 nan 0.000 0.570 230 H N 2.699 121.749 119.070 -0.034 0.000 2.518 230 H HA -0.024 4.529 4.556 -0.005 0.000 0.294 230 H C 1.046 176.347 175.328 -0.046 0.000 1.083 230 H CA 1.390 57.416 56.048 -0.036 0.000 1.264 230 H CB 0.016 29.762 29.762 -0.027 0.000 1.370 230 H HN 0.220 nan 8.280 nan 0.000 0.560 231 R N 0.361 120.541 120.500 -0.532 0.000 2.276 231 R HA 0.186 4.523 4.340 -0.005 0.000 0.203 231 R C -0.267 175.937 176.300 -0.160 0.000 1.017 231 R CA 0.454 56.377 56.100 -0.296 0.000 1.010 231 R CB 0.515 30.606 30.300 -0.347 0.000 0.900 231 R HN 0.179 nan 8.270 nan 0.000 0.469 232 V N 0.101 119.918 119.914 -0.162 0.000 2.864 232 V HA 0.619 4.736 4.120 -0.005 0.000 0.314 232 V C -0.532 175.518 176.094 -0.073 0.000 1.073 232 V CA -1.071 61.153 62.300 -0.127 0.000 0.956 232 V CB 1.897 33.595 31.823 -0.209 0.000 1.023 232 V HN 0.152 nan 8.190 nan 0.000 0.435 233 A N 1.764 124.593 122.820 0.015 0.000 2.337 233 A HA 0.663 4.980 4.320 -0.005 0.000 0.331 233 A C 0.008 177.724 177.584 0.220 0.000 1.137 233 A CA -0.610 51.460 52.037 0.056 0.000 0.807 233 A CB 0.731 19.723 19.000 -0.013 0.000 1.250 233 A HN 0.835 nan 8.150 nan 0.000 0.468 234 E N 1.280 121.610 120.200 0.215 0.000 2.222 234 E HA 0.095 4.442 4.350 -0.005 0.000 0.312 234 E C -0.053 176.753 176.600 0.343 0.000 1.263 234 E CA 0.096 56.699 56.400 0.337 0.000 1.356 234 E CB -0.045 29.837 29.700 0.304 0.000 1.180 234 E HN 0.447 nan 8.360 nan 0.000 0.494 235 R N 2.156 122.887 120.500 0.386 0.000 2.740 235 R HA 0.509 4.846 4.340 -0.005 0.000 0.282 235 R C -1.252 175.359 176.300 0.518 0.000 0.969 235 R CA -0.608 55.711 56.100 0.366 0.000 0.918 235 R CB 1.053 31.412 30.300 0.098 0.000 1.175 235 R HN 0.146 nan 8.270 nan 0.000 0.464 236 F N -0.398 119.725 119.950 0.288 0.000 2.613 236 F HA 0.609 5.133 4.527 -0.005 0.000 0.310 236 F C -1.393 174.511 175.800 0.173 0.000 1.085 236 F CA -0.909 57.321 58.000 0.384 0.000 0.945 236 F CB 1.792 41.042 39.000 0.417 0.000 1.298 236 F HN 0.433 nan 8.300 nan 0.000 0.455 237 E N 1.367 121.840 120.200 0.456 0.000 2.317 237 E HA 0.637 4.984 4.350 -0.005 0.000 0.270 237 E C -1.681 174.994 176.600 0.125 0.000 0.885 237 E CA -1.310 55.155 56.400 0.108 0.000 0.760 237 E CB 3.312 33.107 29.700 0.159 0.000 1.227 237 E HN 0.526 nan 8.360 nan 0.000 0.434 238 V N 2.518 122.271 119.914 -0.268 0.000 2.417 238 V HA 0.399 4.516 4.120 -0.005 0.000 0.291 238 V C -1.243 174.609 176.094 -0.403 0.000 1.024 238 V CA -0.712 61.348 62.300 -0.400 0.000 0.861 238 V CB 0.536 31.975 31.823 -0.640 0.000 0.985 238 V HN 0.561 nan 8.190 nan 0.000 0.436 239 Y N 3.888 124.179 120.300 -0.016 0.000 2.425 239 Y HA 0.732 5.279 4.550 -0.004 0.000 0.344 239 Y C -0.784 175.196 175.900 0.133 0.000 0.969 239 Y CA -0.793 57.334 58.100 0.045 0.000 1.052 239 Y CB 2.137 40.641 38.460 0.074 0.000 1.215 239 Y HN 0.618 nan 8.280 nan 0.000 0.451 240 Y N 2.993 123.327 120.300 0.057 0.000 2.442 240 Y HA 0.290 4.837 4.550 -0.005 0.000 0.330 240 Y C -0.442 175.442 175.900 -0.025 0.000 1.100 240 Y CA -2.146 55.965 58.100 0.019 0.000 1.034 240 Y CB 1.307 39.765 38.460 -0.002 0.000 1.285 240 Y HN 0.678 nan 8.280 nan 0.000 0.440 241 K N 4.162 124.331 120.400 -0.385 0.000 3.035 241 K HA -0.234 4.083 4.320 -0.005 0.000 0.262 241 K C 0.869 177.331 176.600 -0.230 0.000 1.024 241 K CA 1.256 57.302 56.287 -0.403 0.000 0.748 241 K CB -1.698 30.444 32.500 -0.596 0.000 1.247 241 K HN 1.594 nan 8.250 nan 0.000 0.482 242 G N -0.686 108.032 108.800 -0.136 0.000 2.179 242 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.260 242 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.260 242 G C 0.073 174.869 174.900 -0.174 0.000 0.977 242 G CA 0.367 45.390 45.100 -0.128 0.000 0.641 242 G HN 0.265 nan 8.290 nan 0.000 0.533 243 I N 1.021 121.474 120.570 -0.196 0.000 2.377 243 I HA 0.395 4.562 4.170 -0.005 0.000 0.293 243 I C 0.398 176.433 176.117 -0.137 0.000 0.987 243 I CA -1.280 59.850 61.300 -0.284 0.000 1.185 243 I CB 1.882 39.650 38.000 -0.387 0.000 1.341 243 I HN 0.219 nan 8.210 nan 0.000 0.455 244 E N 5.829 125.916 120.200 -0.188 0.000 2.257 244 E HA 0.186 4.533 4.350 -0.005 0.000 0.278 244 E C 0.004 176.386 176.600 -0.364 0.000 1.049 244 E CA 0.015 56.155 56.400 -0.434 0.000 0.876 244 E CB 0.703 30.179 29.700 -0.373 0.000 1.035 244 E HN 0.656 nan 8.360 nan 0.000 0.419 245 L N 3.284 124.289 121.223 -0.364 0.000 2.388 245 L HA 0.372 4.709 4.340 -0.005 0.000 0.209 245 L C 0.633 177.368 176.870 -0.224 0.000 1.061 245 L CA 0.327 55.027 54.840 -0.234 0.000 0.834 245 L CB 0.407 42.379 42.059 -0.146 0.000 1.029 245 L HN 0.534 nan 8.230 nan 0.000 0.473 246 A N -0.496 122.145 122.820 -0.298 0.000 2.602 246 A HA 0.677 4.994 4.320 -0.005 0.000 0.290 246 A C -1.630 175.723 177.584 -0.386 0.000 1.114 246 A CA -0.427 51.442 52.037 -0.281 0.000 0.683 246 A CB 1.646 20.530 19.000 -0.193 0.000 1.281 246 A HN 0.049 nan 8.150 nan 0.000 0.416 247 N N -0.797 117.614 118.700 -0.482 0.000 2.478 247 N HA 0.604 5.341 4.740 -0.005 0.000 0.291 247 N C -0.675 174.259 175.510 -0.959 0.000 1.090 247 N CA 0.541 53.211 53.050 -0.634 0.000 0.911 247 N CB 1.964 40.185 38.487 -0.443 0.000 1.546 247 N HN 1.248 nan 8.380 nan 0.000 0.500 248 G N 1.383 109.329 108.800 -1.424 0.000 2.660 248 G HA2 0.771 4.728 3.960 -0.005 0.000 0.294 248 G HA3 0.771 4.728 3.960 -0.005 0.000 0.294 248 G C -1.517 172.902 174.900 -0.802 0.000 1.369 248 G CA -0.622 43.623 45.100 -1.426 0.000 0.912 248 G HN 0.374 nan 8.290 nan 0.000 0.479 249 F N -1.059 118.743 119.950 -0.247 0.000 2.629 249 F HA 0.428 4.952 4.527 -0.004 0.000 0.316 249 F C -0.382 175.502 175.800 0.140 0.000 1.081 249 F CA -1.362 56.629 58.000 -0.015 0.000 0.954 249 F CB 2.494 41.478 39.000 -0.026 0.000 1.337 249 F HN 0.509 nan 8.300 nan 0.000 0.474 250 H N 1.758 120.995 119.070 0.279 0.000 2.594 250 H HA 0.236 4.788 4.556 -0.005 0.000 0.304 250 H C -0.580 174.854 175.328 0.176 0.000 1.068 250 H CA -0.758 55.395 56.048 0.174 0.000 1.308 250 H CB 0.506 30.334 29.762 0.111 0.000 1.409 250 H HN 0.373 nan 8.280 nan 0.000 0.460 251 E N 4.040 124.294 120.200 0.090 0.000 2.384 251 E HA 0.002 4.349 4.350 -0.005 0.000 0.266 251 E C -0.105 176.410 176.600 -0.141 0.000 1.012 251 E CA -0.636 55.791 56.400 0.044 0.000 0.901 251 E CB 1.202 30.977 29.700 0.125 0.000 0.967 251 E HN 0.497 nan 8.360 nan 0.000 0.435 252 L N 3.161 124.317 121.223 -0.113 0.000 2.410 252 L HA 0.047 4.384 4.340 -0.005 0.000 0.273 252 L C 1.095 177.882 176.870 -0.139 0.000 1.144 252 L CA 0.599 55.344 54.840 -0.158 0.000 0.863 252 L CB 0.579 42.529 42.059 -0.180 0.000 1.140 252 L HN 0.594 nan 8.230 nan 0.000 0.463 253 T N -0.857 113.615 114.554 -0.137 0.000 3.023 253 T HA 0.142 4.489 4.350 -0.005 0.000 0.253 253 T C 0.399 175.033 174.700 -0.109 0.000 1.038 253 T CA -0.103 61.930 62.100 -0.112 0.000 0.962 253 T CB -0.295 68.518 68.868 -0.092 0.000 1.018 253 T HN 0.564 nan 8.240 nan 0.000 0.521 254 D N 1.666 121.995 120.400 -0.119 0.000 2.344 254 D HA 0.522 5.159 4.640 -0.005 0.000 0.253 254 D C 1.347 177.563 176.300 -0.139 0.000 1.255 254 D CA -0.043 53.890 54.000 -0.111 0.000 0.894 254 D CB 1.154 41.892 40.800 -0.104 0.000 1.067 254 D HN 0.195 nan 8.370 nan 0.000 0.492 255 A N 5.828 128.574 122.820 -0.122 0.000 1.933 255 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 255 A C 2.207 179.702 177.584 -0.147 0.000 1.175 255 A CA 0.932 52.886 52.037 -0.138 0.000 0.628 255 A CB -0.182 18.758 19.000 -0.100 0.000 0.814 255 A HN 0.580 nan 8.150 nan 0.000 0.444 256 R N -0.637 119.794 120.500 -0.116 0.000 2.073 256 R HA -0.152 4.185 4.340 -0.005 0.000 0.234 256 R C 2.201 178.419 176.300 -0.136 0.000 1.134 256 R CA 1.754 57.790 56.100 -0.107 0.000 0.952 256 R CB -0.416 29.837 30.300 -0.078 0.000 0.850 256 R HN 0.652 nan 8.270 nan 0.000 0.433 257 E N 0.860 120.973 120.200 -0.146 0.000 2.110 257 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 257 E C 1.868 178.316 176.600 -0.254 0.000 0.988 257 E CA 1.470 57.771 56.400 -0.165 0.000 0.804 257 E CB -0.120 29.492 29.700 -0.146 0.000 0.745 257 E HN 0.094 nan 8.360 nan 0.000 0.458 258 Q N 0.277 119.883 119.800 -0.323 0.000 2.084 258 Q HA -0.199 4.138 4.340 -0.005 0.000 0.202 258 Q C 2.112 177.668 176.000 -0.740 0.000 0.978 258 Q CA 2.257 57.720 55.803 -0.566 0.000 0.844 258 Q CB -0.432 27.985 28.738 -0.536 0.000 0.898 258 Q HN 0.360 nan 8.270 nan 0.000 0.426 259 Q N -0.264 119.289 119.800 -0.412 0.000 2.050 259 Q HA -0.247 4.090 4.340 -0.005 0.000 0.202 259 Q C 1.996 177.899 176.000 -0.162 0.000 0.980 259 Q CA 2.183 57.849 55.803 -0.229 0.000 0.840 259 Q CB -0.403 28.273 28.738 -0.102 0.000 0.898 259 Q HN 0.425 nan 8.270 nan 0.000 0.424 260 Q N 0.262 119.965 119.800 -0.162 0.000 2.096 260 Q HA -0.139 4.198 4.340 -0.005 0.000 0.204 260 Q C 1.914 177.856 176.000 -0.098 0.000 0.982 260 Q CA 1.981 57.723 55.803 -0.103 0.000 0.850 260 Q CB -0.143 28.536 28.738 -0.099 0.000 0.901 260 Q HN 0.441 nan 8.270 nan 0.000 0.422 261 R N -1.062 119.328 120.500 -0.184 0.000 2.120 261 R HA -0.097 4.240 4.340 -0.005 0.000 0.234 261 R C 1.989 178.315 176.300 0.042 0.000 1.123 261 R CA 1.202 57.227 56.100 -0.124 0.000 0.975 261 R CB -0.275 29.899 30.300 -0.211 0.000 0.866 261 R HN 0.287 nan 8.270 nan 0.000 0.446 262 F N 1.310 121.230 119.950 -0.050 0.000 2.186 262 F HA -0.076 4.448 4.527 -0.005 0.000 0.299 262 F C 2.073 177.851 175.800 -0.038 0.000 1.090 262 F CA 0.860 58.838 58.000 -0.036 0.000 1.307 262 F CB -0.703 38.278 39.000 -0.031 0.000 1.019 262 F HN 0.033 nan 8.300 nan 0.000 0.489 263 E N -0.118 120.172 120.200 0.150 0.000 2.077 263 E HA -0.228 4.119 4.350 -0.005 0.000 0.193 263 E C 2.107 178.729 176.600 0.036 0.000 0.989 263 E CA 1.250 57.691 56.400 0.068 0.000 0.800 263 E CB -0.314 29.406 29.700 0.033 0.000 0.746 263 E HN 0.516 nan 8.360 nan 0.000 0.452 264 Q N 0.621 120.437 119.800 0.026 0.000 2.124 264 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 264 Q C 1.707 177.709 176.000 0.004 0.000 0.977 264 Q CA 1.222 57.028 55.803 0.005 0.000 0.850 264 Q CB 0.003 28.736 28.738 -0.008 0.000 0.901 264 Q HN 0.238 nan 8.270 nan 0.000 0.429 265 D N 0.465 120.883 120.400 0.029 0.000 2.104 265 D HA -0.142 4.495 4.640 -0.005 0.000 0.194 265 D C 1.580 177.854 176.300 -0.044 0.000 0.994 265 D CA 0.961 54.959 54.000 -0.003 0.000 0.830 265 D CB -0.318 40.504 40.800 0.037 0.000 0.959 265 D HN 0.176 nan 8.370 nan 0.000 0.452 266 N N 0.442 119.125 118.700 -0.028 0.000 2.244 266 N HA -0.089 4.648 4.740 -0.005 0.000 0.183 266 N C 1.875 177.359 175.510 -0.044 0.000 1.016 266 N CA 0.463 53.480 53.050 -0.054 0.000 0.866 266 N CB -0.103 38.366 38.487 -0.031 0.000 0.980 266 N HN 0.142 nan 8.380 nan 0.000 0.430 267 R N 1.157 121.642 120.500 -0.025 0.000 2.073 267 R HA 0.022 4.359 4.340 -0.005 0.000 0.234 267 R C 2.068 178.350 176.300 -0.030 0.000 1.134 267 R CA 1.318 57.405 56.100 -0.021 0.000 0.952 267 R CB 0.055 30.347 30.300 -0.013 0.000 0.850 267 R HN 0.195 nan 8.270 nan 0.000 0.433 268 K N -0.420 119.958 120.400 -0.037 0.000 2.097 268 K HA -0.139 4.178 4.320 -0.005 0.000 0.206 268 K C 2.203 178.768 176.600 -0.058 0.000 1.049 268 K CA 1.283 57.545 56.287 -0.043 0.000 0.933 268 K CB -0.071 32.398 32.500 -0.051 0.000 0.717 268 K HN 0.104 nan 8.250 nan 0.000 0.442 269 R N 0.591 121.043 120.500 -0.081 0.000 2.082 269 R HA -0.148 4.189 4.340 -0.005 0.000 0.234 269 R C 2.448 178.707 176.300 -0.068 0.000 1.136 269 R CA 1.580 57.620 56.100 -0.100 0.000 0.935 269 R CB -0.514 29.691 30.300 -0.157 0.000 0.842 269 R HN 0.208 nan 8.270 nan 0.000 0.430 270 A N 1.086 123.873 122.820 -0.055 0.000 1.884 270 A HA -0.238 4.079 4.320 -0.005 0.000 0.219 270 A C 2.333 179.903 177.584 -0.023 0.000 1.197 270 A CA 2.109 54.126 52.037 -0.034 0.000 0.637 270 A CB -1.003 17.982 19.000 -0.024 0.000 0.827 270 A HN 0.485 nan 8.150 nan 0.000 0.450 271 A N -1.606 121.201 122.820 -0.022 0.000 2.125 271 A HA -0.100 4.217 4.320 -0.005 0.000 0.219 271 A C 1.961 179.538 177.584 -0.011 0.000 1.156 271 A CA 1.343 53.372 52.037 -0.013 0.000 0.671 271 A CB -0.276 18.717 19.000 -0.011 0.000 0.794 271 A HN 0.372 nan 8.150 nan 0.000 0.459 272 R N -1.485 119.005 120.500 -0.018 0.000 2.362 272 R HA 0.193 4.530 4.340 -0.005 0.000 0.227 272 R C 1.094 177.388 176.300 -0.011 0.000 0.905 272 R CA 0.577 56.670 56.100 -0.012 0.000 1.067 272 R CB -0.473 29.816 30.300 -0.018 0.000 1.078 272 R HN 0.771 nan 8.270 nan 0.000 0.516 273 G N 1.563 110.354 108.800 -0.014 0.000 2.176 273 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.252 273 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.252 273 G C -0.382 174.509 174.900 -0.015 0.000 1.024 273 G CA -0.014 45.081 45.100 -0.009 0.000 0.755 273 G HN 0.096 nan 8.290 nan 0.000 0.507 274 L N 1.172 122.375 121.223 -0.034 0.000 2.331 274 L HA 0.650 4.987 4.340 -0.005 0.000 0.275 274 L C -1.348 175.482 176.870 -0.067 0.000 1.022 274 L CA -2.383 52.427 54.840 -0.050 0.000 0.812 274 L CB 1.170 43.180 42.059 -0.081 0.000 1.257 274 L HN -0.027 nan 8.230 nan 0.000 0.435 275 P HA 0.051 nan 4.420 nan 0.000 0.269 275 P C -1.181 176.024 177.300 -0.159 0.000 1.215 275 P CA -0.339 62.742 63.100 -0.032 0.000 0.780 275 P CB 0.556 32.306 31.700 0.083 0.000 0.898 276 Q N 0.856 120.612 119.800 -0.073 0.000 2.230 276 Q HA 0.323 4.660 4.340 -0.005 0.000 0.248 276 Q C -0.184 175.808 176.000 -0.014 0.000 0.915 276 Q CA -0.415 55.318 55.803 -0.117 0.000 0.900 276 Q CB 1.071 29.788 28.738 -0.036 0.000 1.229 276 Q HN 0.578 nan 8.270 nan 0.000 0.439 277 H N 0.681 119.692 119.070 -0.099 0.000 2.529 277 H HA 0.344 4.897 4.556 -0.004 0.000 0.348 277 H C -2.192 173.041 175.328 -0.159 0.000 1.152 277 H CA -2.507 53.425 56.048 -0.193 0.000 1.202 277 H CB 1.465 30.998 29.762 -0.383 0.000 1.562 277 H HN 0.410 nan 8.280 nan 0.000 0.515 278 P HA 0.015 nan 4.420 nan 0.000 0.269 278 P C -0.295 176.956 177.300 -0.082 0.000 1.209 278 P CA 0.076 63.169 63.100 -0.011 0.000 0.776 278 P CB 0.778 32.499 31.700 0.035 0.000 0.876 279 I N 1.996 122.543 120.570 -0.038 0.000 2.441 279 I HA 0.057 4.224 4.170 -0.005 0.000 0.287 279 I C 0.912 177.010 176.117 -0.032 0.000 1.049 279 I CA -0.240 61.028 61.300 -0.052 0.000 1.381 279 I CB 0.396 38.439 38.000 0.071 0.000 1.409 279 I HN 0.281 nan 8.210 nan 0.000 0.523 280 D N 5.939 126.304 120.400 -0.059 0.000 2.357 280 D HA -0.038 4.599 4.640 -0.005 0.000 0.265 280 D C 0.845 177.159 176.300 0.022 0.000 1.334 280 D CA 0.221 54.221 54.000 0.000 0.000 0.984 280 D CB 0.956 41.801 40.800 0.075 0.000 1.077 280 D HN 0.417 nan 8.370 nan 0.000 0.514 281 Q N 2.632 122.447 119.800 0.025 0.000 2.224 281 Q HA -0.072 4.265 4.340 -0.005 0.000 0.203 281 Q C 1.374 177.379 176.000 0.008 0.000 0.970 281 Q CA 0.915 56.732 55.803 0.023 0.000 0.865 281 Q CB 0.072 28.825 28.738 0.025 0.000 0.922 281 Q HN 0.466 nan 8.270 nan 0.000 0.445 282 N N -0.376 118.328 118.700 0.006 0.000 2.188 282 N HA -0.141 4.596 4.740 -0.005 0.000 0.184 282 N C 1.505 176.994 175.510 -0.035 0.000 1.018 282 N CA 0.780 53.827 53.050 -0.005 0.000 0.858 282 N CB -0.193 38.297 38.487 0.006 0.000 0.989 282 N HN 0.237 nan 8.380 nan 0.000 0.426 283 L N 1.208 122.397 121.223 -0.058 0.000 2.027 283 L HA -0.007 4.330 4.340 -0.005 0.000 0.206 283 L C 1.884 178.698 176.870 -0.094 0.000 1.074 283 L CA 1.287 56.054 54.840 -0.122 0.000 0.745 283 L CB -0.516 41.378 42.059 -0.275 0.000 0.898 283 L HN -0.011 nan 8.230 nan 0.000 0.433 284 I N -0.158 120.385 120.570 -0.046 0.000 2.226 284 I HA -0.194 3.973 4.170 -0.005 0.000 0.245 284 I C 2.482 178.570 176.117 -0.047 0.000 1.100 284 I CA 1.085 62.358 61.300 -0.046 0.000 1.374 284 I CB -1.410 36.586 38.000 -0.007 0.000 1.057 284 I HN 0.350 nan 8.210 nan 0.000 0.413 285 E N 0.980 121.161 120.200 -0.031 0.000 2.110 285 E HA -0.124 4.223 4.350 -0.005 0.000 0.193 285 E C 2.328 178.907 176.600 -0.034 0.000 0.988 285 E CA 1.328 57.712 56.400 -0.026 0.000 0.804 285 E CB -0.169 29.523 29.700 -0.013 0.000 0.745 285 E HN 0.466 nan 8.360 nan 0.000 0.458 286 A N 1.129 123.924 122.820 -0.043 0.000 1.898 286 A HA -0.113 4.204 4.320 -0.005 0.000 0.216 286 A C 2.362 179.911 177.584 -0.058 0.000 1.181 286 A CA 0.961 52.969 52.037 -0.048 0.000 0.620 286 A CB -0.686 18.279 19.000 -0.057 0.000 0.819 286 A HN 0.193 nan 8.150 nan 0.000 0.442 287 L N -0.773 120.404 121.223 -0.076 0.000 2.191 287 L HA -0.191 4.146 4.340 -0.005 0.000 0.212 287 L C 2.499 179.328 176.870 -0.068 0.000 1.103 287 L CA 1.413 56.202 54.840 -0.085 0.000 0.769 287 L CB -0.394 41.596 42.059 -0.114 0.000 0.908 287 L HN 0.396 nan 8.230 nan 0.000 0.438 288 K N -0.430 119.937 120.400 -0.056 0.000 2.062 288 K HA -0.097 4.221 4.320 -0.005 0.000 0.205 288 K C 2.071 178.650 176.600 -0.035 0.000 1.051 288 K CA 0.944 57.205 56.287 -0.044 0.000 0.941 288 K CB -0.156 32.323 32.500 -0.036 0.000 0.719 288 K HN 0.079 nan 8.250 nan 0.000 0.440 289 V N 0.499 120.394 119.914 -0.031 0.000 2.392 289 V HA -0.127 3.990 4.120 -0.005 0.000 0.249 289 V C 0.922 177.001 176.094 -0.024 0.000 1.059 289 V CA 1.508 63.794 62.300 -0.023 0.000 1.051 289 V CB -0.573 31.238 31.823 -0.020 0.000 0.658 289 V HN 0.647 nan 8.190 nan 0.000 0.455 290 G N 0.100 108.880 108.800 -0.034 0.000 3.305 290 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.649 290 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.649 290 G C -0.862 174.016 174.900 -0.037 0.000 1.255 290 G CA -0.183 44.897 45.100 -0.034 0.000 1.137 290 G HN 0.220 nan 8.290 nan 0.000 0.535 291 M N 5.421 124.991 119.600 -0.050 0.000 2.157 291 M HA 0.551 5.028 4.480 -0.005 0.000 0.354 291 M C -1.681 174.590 176.300 -0.048 0.000 1.170 291 M CA -2.049 53.218 55.300 -0.055 0.000 1.060 291 M CB 1.376 33.932 32.600 -0.074 0.000 1.615 291 M HN 0.388 nan 8.290 nan 0.000 0.460 292 P HA 0.033 nan 4.420 nan 0.000 0.269 292 P C -1.186 176.072 177.300 -0.071 0.000 1.209 292 P CA 0.044 63.105 63.100 -0.065 0.000 0.776 292 P CB 0.301 31.947 31.700 -0.091 0.000 0.876 293 D N 1.145 121.507 120.400 -0.064 0.000 2.488 293 D HA 0.155 4.792 4.640 -0.005 0.000 0.238 293 D C -0.123 176.186 176.300 0.016 0.000 1.138 293 D CA 0.501 54.497 54.000 -0.007 0.000 0.873 293 D CB 0.056 40.899 40.800 0.072 0.000 1.183 293 D HN 0.639 nan 8.370 nan 0.000 0.458 294 C N 0.334 119.699 119.300 0.108 0.000 3.275 294 C HA 0.782 5.239 4.460 -0.005 0.000 0.340 294 C C -0.963 174.200 174.990 0.289 0.000 1.366 294 C CA -0.960 58.165 59.018 0.178 0.000 1.227 294 C CB 1.098 28.913 27.740 0.126 0.000 1.512 294 C HN 0.482 nan 8.230 nan 0.000 0.461 295 S N -0.424 115.437 115.700 0.267 0.000 2.526 295 S HA 0.946 5.413 4.470 -0.005 0.000 0.293 295 S C -0.040 174.576 174.600 0.026 0.000 1.092 295 S CA 0.120 58.463 58.200 0.239 0.000 0.980 295 S CB 1.807 65.163 63.200 0.261 0.000 1.048 295 S HN 1.565 nan 8.310 nan 0.000 0.483 296 G N 0.107 108.819 108.800 -0.146 0.000 2.642 296 G HA2 0.774 4.731 3.960 -0.005 0.000 0.293 296 G HA3 0.774 4.731 3.960 -0.005 0.000 0.293 296 G C -1.750 172.671 174.900 -0.797 0.000 1.341 296 G CA -0.767 43.887 45.100 -0.742 0.000 0.916 296 G HN 0.773 nan 8.290 nan 0.000 0.474 297 V N -0.781 118.496 119.914 -1.063 0.000 3.048 297 V HA 0.847 4.964 4.120 -0.005 0.000 0.303 297 V C -1.183 174.469 176.094 -0.737 0.000 1.214 297 V CA -0.178 61.572 62.300 -0.917 0.000 0.984 297 V CB 1.943 33.242 31.823 -0.874 0.000 1.054 297 V HN 1.827 nan 8.190 nan 0.000 0.430 298 A N 5.907 128.423 122.820 -0.506 0.000 2.356 298 A HA 0.901 5.218 4.320 -0.005 0.000 0.310 298 A C -1.277 176.216 177.584 -0.153 0.000 1.075 298 A CA -0.507 51.390 52.037 -0.233 0.000 0.746 298 A CB 1.454 20.355 19.000 -0.165 0.000 1.221 298 A HN 1.547 nan 8.150 nan 0.000 0.443 299 L N 2.418 123.646 121.223 0.009 0.000 2.362 299 L HA 0.855 5.192 4.340 -0.005 0.000 0.271 299 L C 0.356 177.269 176.870 0.070 0.000 1.002 299 L CA -0.667 54.191 54.840 0.030 0.000 0.818 299 L CB 2.020 44.162 42.059 0.138 0.000 1.298 299 L HN 0.759 nan 8.230 nan 0.000 0.420 300 G N 3.193 112.002 108.800 0.015 0.000 2.394 300 G HA2 0.349 4.306 3.960 -0.005 0.000 0.298 300 G HA3 0.349 4.306 3.960 -0.005 0.000 0.298 300 G C 0.723 175.657 174.900 0.058 0.000 1.087 300 G CA -0.393 44.738 45.100 0.051 0.000 1.035 300 G HN 0.587 nan 8.290 nan 0.000 0.420 301 V N 3.117 123.096 119.914 0.108 0.000 2.343 301 V HA -0.203 3.914 4.120 -0.005 0.000 0.247 301 V C 2.463 178.590 176.094 0.056 0.000 1.051 301 V CA 2.442 64.788 62.300 0.078 0.000 1.036 301 V CB -0.523 31.351 31.823 0.085 0.000 0.654 301 V HN 0.702 nan 8.190 nan 0.000 0.451 302 D N -0.269 120.174 120.400 0.071 0.000 2.117 302 D HA -0.166 4.471 4.640 -0.005 0.000 0.197 302 D C 2.376 178.686 176.300 0.017 0.000 0.987 302 D CA 1.149 55.178 54.000 0.047 0.000 0.829 302 D CB -0.227 40.612 40.800 0.066 0.000 0.961 302 D HN 0.370 nan 8.370 nan 0.000 0.460 303 R N -0.168 120.324 120.500 -0.013 0.000 2.075 303 R HA -0.038 4.299 4.340 -0.005 0.000 0.232 303 R C 2.164 178.451 176.300 -0.022 0.000 1.126 303 R CA 0.502 56.576 56.100 -0.042 0.000 0.963 303 R CB -0.401 29.829 30.300 -0.116 0.000 0.858 303 R HN 0.165 nan 8.270 nan 0.000 0.435 304 L N 0.690 121.909 121.223 -0.007 0.000 2.046 304 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 304 L C 2.021 178.900 176.870 0.015 0.000 1.077 304 L CA 1.553 56.399 54.840 0.010 0.000 0.747 304 L CB -0.211 41.856 42.059 0.013 0.000 0.896 304 L HN -0.089 nan 8.230 nan 0.000 0.432 305 V N -0.420 119.503 119.914 0.015 0.000 2.427 305 V HA -0.318 3.799 4.120 -0.005 0.000 0.248 305 V C 2.558 178.660 176.094 0.013 0.000 1.051 305 V CA 2.035 64.344 62.300 0.014 0.000 1.048 305 V CB -0.531 31.302 31.823 0.016 0.000 0.666 305 V HN 0.606 nan 8.190 nan 0.000 0.456 306 M N -0.556 119.053 119.600 0.015 0.000 2.080 306 M HA -0.196 4.281 4.480 -0.005 0.000 0.260 306 M C 2.105 178.412 176.300 0.013 0.000 1.068 306 M CA 2.074 57.386 55.300 0.019 0.000 1.109 306 M CB -0.162 32.462 32.600 0.039 0.000 1.342 306 M HN 0.264 nan 8.290 nan 0.000 0.405 307 L N -0.024 121.204 121.223 0.007 0.000 2.056 307 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 307 L C 2.796 179.679 176.870 0.022 0.000 1.078 307 L CA 1.085 55.927 54.840 0.003 0.000 0.749 307 L CB -1.017 41.053 42.059 0.018 0.000 0.901 307 L HN 0.413 nan 8.230 nan 0.000 0.433 308 A N 0.131 122.967 122.820 0.028 0.000 1.933 308 A HA -0.127 4.190 4.320 -0.005 0.000 0.218 308 A C 2.076 179.670 177.584 0.016 0.000 1.175 308 A CA 1.332 53.386 52.037 0.027 0.000 0.628 308 A CB -0.548 18.463 19.000 0.018 0.000 0.814 308 A HN 0.411 nan 8.150 nan 0.000 0.444 309 L N -1.175 120.055 121.223 0.010 0.000 2.592 309 L HA 0.200 4.537 4.340 -0.005 0.000 0.227 309 L C 1.549 178.420 176.870 0.002 0.000 1.127 309 L CA 0.445 55.288 54.840 0.005 0.000 0.884 309 L CB -0.510 41.550 42.059 0.001 0.000 1.065 309 L HN 0.578 nan 8.230 nan 0.000 0.457 310 G N 1.038 109.840 108.800 0.003 0.000 2.198 310 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.260 310 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.260 310 G C 0.440 175.340 174.900 -0.000 0.000 1.025 310 G CA 0.259 45.358 45.100 -0.001 0.000 0.769 310 G HN 0.528 nan 8.290 nan 0.000 0.507 311 A N -0.657 122.166 122.820 0.004 0.000 2.366 311 A HA 0.698 5.015 4.320 -0.005 0.000 0.249 311 A C 1.230 178.825 177.584 0.019 0.000 1.084 311 A CA 1.039 53.079 52.037 0.005 0.000 0.794 311 A CB 0.566 19.569 19.000 0.005 0.000 1.034 311 A HN 0.810 nan 8.150 nan 0.000 0.491 312 E N 0.027 120.232 120.200 0.008 0.000 2.276 312 E HA 0.057 4.404 4.350 -0.005 0.000 0.193 312 E C 0.619 177.221 176.600 0.003 0.000 0.983 312 E CA 1.391 57.798 56.400 0.011 0.000 0.861 312 E CB 0.124 29.815 29.700 -0.014 0.000 0.817 312 E HN 0.801 nan 8.360 nan 0.000 0.485 313 T N -3.274 111.273 114.554 -0.011 0.000 2.864 313 T HA 0.310 4.657 4.350 -0.005 0.000 0.299 313 T C 0.920 175.622 174.700 0.004 0.000 1.166 313 T CA -0.772 61.300 62.100 -0.045 0.000 1.007 313 T CB 0.612 69.429 68.868 -0.085 0.000 1.219 313 T HN -0.002 nan 8.240 nan 0.000 0.506 314 L N 0.921 122.153 121.223 0.015 0.000 2.083 314 L HA -0.024 4.313 4.340 -0.005 0.000 0.209 314 L C 3.121 179.996 176.870 0.008 0.000 1.083 314 L CA 1.990 56.850 54.840 0.033 0.000 0.752 314 L CB -1.020 41.063 42.059 0.041 0.000 0.899 314 L HN 1.014 nan 8.230 nan 0.000 0.433 315 A N -0.179 122.636 122.820 -0.009 0.000 1.948 315 A HA -0.261 4.056 4.320 -0.005 0.000 0.220 315 A C 1.993 179.550 177.584 -0.045 0.000 1.177 315 A CA 1.773 53.798 52.037 -0.021 0.000 0.636 315 A CB -0.494 18.489 19.000 -0.028 0.000 0.815 315 A HN 0.495 nan 8.150 nan 0.000 0.449 316 E N -0.692 119.483 120.200 -0.042 0.000 2.401 316 E HA -0.073 4.274 4.350 -0.005 0.000 0.199 316 E C 1.354 177.925 176.600 -0.048 0.000 1.023 316 E CA 1.177 57.546 56.400 -0.051 0.000 0.859 316 E CB -0.087 29.590 29.700 -0.038 0.000 0.780 316 E HN 0.699 nan 8.360 nan 0.000 0.523 317 V N -2.249 117.646 119.914 -0.031 0.000 3.346 317 V HA 0.320 4.437 4.120 -0.005 0.000 0.309 317 V C 0.334 176.414 176.094 -0.023 0.000 1.457 317 V CA -0.349 61.937 62.300 -0.024 0.000 1.069 317 V CB 0.066 31.887 31.823 -0.003 0.000 0.944 317 V HN -0.040 nan 8.190 nan 0.000 0.449 318 I N 1.440 121.991 120.570 -0.031 0.000 2.378 318 I HA 0.634 4.801 4.170 -0.005 0.000 0.291 318 I C 1.733 177.799 176.117 -0.084 0.000 0.992 318 I CA -0.143 61.147 61.300 -0.018 0.000 1.154 318 I CB 1.862 39.874 38.000 0.020 0.000 1.315 318 I HN 0.136 nan 8.210 nan 0.000 0.448 319 A N 6.694 129.460 122.820 -0.090 0.000 1.896 319 A HA -0.156 4.161 4.320 -0.005 0.000 0.220 319 A C 0.576 177.783 177.584 -0.630 0.000 1.206 319 A CA 1.884 53.748 52.037 -0.288 0.000 0.647 319 A CB -0.268 18.696 19.000 -0.060 0.000 0.828 319 A HN 0.590 nan 8.150 nan 0.000 0.455 320 F N -0.265 119.691 119.950 0.010 0.000 2.828 320 F HA 0.340 4.865 4.527 -0.003 0.000 0.355 320 F C 0.563 176.372 175.800 0.016 0.000 1.200 320 F CA -0.443 57.562 58.000 0.008 0.000 1.062 320 F CB 1.295 40.306 39.000 0.019 0.000 1.351 320 F HN 0.149 nan 8.300 nan 0.000 0.504 321 S N 0.513 116.285 115.700 0.120 0.000 2.580 321 S HA 0.072 4.539 4.470 -0.005 0.000 0.266 321 S C 1.207 175.884 174.600 0.128 0.000 1.354 321 S CA -0.524 57.737 58.200 0.102 0.000 1.008 321 S CB 1.483 64.717 63.200 0.055 0.000 0.898 321 S HN 0.553 nan 8.310 nan 0.000 0.555 322 V N 1.555 121.539 119.914 0.116 0.000 2.453 322 V HA -0.220 3.897 4.120 -0.005 0.000 0.252 322 V C 2.200 178.352 176.094 0.097 0.000 1.068 322 V CA 2.640 65.007 62.300 0.113 0.000 1.070 322 V CB -1.222 30.678 31.823 0.129 0.000 0.664 322 V HN 1.053 nan 8.190 nan 0.000 0.461 323 D N 0.982 121.433 120.400 0.085 0.000 2.263 323 D HA -0.238 4.399 4.640 -0.005 0.000 0.208 323 D C 1.769 178.113 176.300 0.075 0.000 0.971 323 D CA 1.544 55.585 54.000 0.069 0.000 0.867 323 D CB -0.443 40.387 40.800 0.049 0.000 0.929 323 D HN 0.689 nan 8.370 nan 0.000 0.492 324 R N -0.228 120.335 120.500 0.104 0.000 2.508 324 R HA 0.604 4.941 4.340 -0.005 0.000 0.300 324 R C 0.764 177.142 176.300 0.132 0.000 0.970 324 R CA -0.293 55.885 56.100 0.130 0.000 1.102 324 R CB 0.278 30.681 30.300 0.171 0.000 1.246 324 R HN 0.081 nan 8.270 nan 0.000 0.539 325 A N 0.000 122.881 122.820 0.102 0.000 2.254 325 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 325 A CA 0.000 52.054 52.037 0.029 0.000 0.836 325 A CB 0.000 19.038 19.000 0.063 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486