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 3iz6_1_a DATA FIRST_RESID 1 DATA SEQUENCE MASVAELKEK HAAATASVNS LRERLRQRRQ TLLDTDVEKY SKAQGRTAVS DATA SEQUENCE FNPTDLVCCR TLQGHSGKVY SLDWTPEKNW IVSASQDGRL IVWNALTSQK DATA SEQUENCE THAIKLHCPW VMECAFAPNG QSVACGGLDS ACSIFNLSSQ ADRDGNMPVS DATA SEQUENCE RVLTGHKGYA SSCQYVPDQE TRLITGSGDQ TCVLWDVTTG QRISIFGSEF DATA SEQUENCE PSGHTADVLS LSINSLNANM FISGSCDTTV RLWDLRITSR AVRTYHGHEG DATA SEQUENCE DINSVKFFPD GQRFGTGSDD GTCRLFDMRT GHQLQVYNRE PDRNDNELPI DATA SEQUENCE VTSVAFSISG RLLFAGYSNG DCYVWDTLLA EMVLNLGTLQ NSHEGRISCL DATA SEQUENCE GLSSDGSALC TGSWDKNLKI WAFSGHRKIV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.691 32.600 0.152 0.000 1.302 2 A N 2.992 125.930 122.820 0.196 0.000 1.507 2 A HA -0.089 4.231 4.320 0.000 0.000 0.289 2 A C 0.190 177.823 177.584 0.083 0.000 1.113 2 A CA 1.468 53.588 52.037 0.139 0.000 1.249 2 A CB -0.729 18.355 19.000 0.140 0.000 0.887 2 A HN 0.996 nan 8.150 nan 0.000 0.186 3 S N 1.457 117.192 115.700 0.059 0.000 2.549 3 S HA 0.425 4.895 4.470 0.000 0.000 0.283 3 S C 0.283 174.902 174.600 0.032 0.000 1.320 3 S CA 0.003 58.225 58.200 0.036 0.000 1.058 3 S CB 0.248 63.461 63.200 0.022 0.000 0.882 3 S HN 1.186 nan 8.310 nan 0.000 0.498 4 V N 4.550 124.482 119.914 0.030 0.000 2.472 4 V HA 0.631 4.751 4.120 0.000 0.000 0.290 4 V C 0.672 176.776 176.094 0.017 0.000 1.037 4 V CA -0.918 61.398 62.300 0.027 0.000 0.908 4 V CB 1.161 33.003 31.823 0.031 0.000 0.985 4 V HN 1.062 nan 8.190 nan 0.000 0.454 5 A N 3.493 126.320 122.820 0.013 0.000 2.445 5 A HA 0.314 4.634 4.320 0.000 0.000 0.242 5 A C 0.340 177.928 177.584 0.007 0.000 1.075 5 A CA -0.260 51.781 52.037 0.008 0.000 0.777 5 A CB -0.110 18.893 19.000 0.006 0.000 1.013 5 A HN 0.899 nan 8.150 nan 0.000 0.493 6 E N -0.263 119.940 120.200 0.005 0.000 2.415 6 E HA 0.246 4.596 4.350 0.000 0.000 0.263 6 E C -0.739 175.863 176.600 0.004 0.000 0.995 6 E CA 0.194 56.597 56.400 0.004 0.000 0.915 6 E CB 0.469 30.170 29.700 0.001 0.000 0.951 6 E HN 0.422 nan 8.360 nan 0.000 0.449 7 L N 2.873 124.098 121.223 0.005 0.000 2.381 7 L HA 0.277 4.617 4.340 0.000 0.000 0.268 7 L C -0.645 176.228 176.870 0.004 0.000 0.997 7 L CA -0.774 54.069 54.840 0.005 0.000 0.818 7 L CB 1.729 43.792 42.059 0.006 0.000 1.310 7 L HN 0.366 nan 8.230 nan 0.000 0.416 8 K N 3.535 123.937 120.400 0.003 0.000 2.484 8 K HA 0.020 4.340 4.320 0.000 0.000 0.280 8 K C -0.066 176.539 176.600 0.008 0.000 1.013 8 K CA 0.140 56.428 56.287 0.002 0.000 1.029 8 K CB 0.399 32.899 32.500 -0.000 0.000 0.902 8 K HN 0.755 nan 8.250 nan 0.000 0.481 9 E N 3.733 123.937 120.200 0.007 0.000 2.383 9 E HA 0.023 4.373 4.350 0.000 0.000 0.264 9 E C -0.895 175.726 176.600 0.035 0.000 1.050 9 E CA -0.131 56.279 56.400 0.017 0.000 0.896 9 E CB 0.924 30.631 29.700 0.011 0.000 0.982 9 E HN 0.465 nan 8.360 nan 0.000 0.424 10 K N 1.918 122.354 120.400 0.060 0.000 2.203 10 K HA 0.174 4.494 4.320 0.000 0.000 0.251 10 K C -0.831 175.860 176.600 0.150 0.000 0.944 10 K CA -0.810 55.549 56.287 0.120 0.000 0.829 10 K CB 0.670 33.219 32.500 0.080 0.000 1.125 10 K HN 0.545 nan 8.250 nan 0.000 0.430 11 H N 1.113 120.180 119.070 -0.004 0.000 2.565 11 H HA 0.535 5.091 4.556 0.000 0.000 0.231 11 H C -1.289 174.037 175.328 -0.004 0.000 1.692 11 H CA -1.022 55.023 56.048 -0.004 0.000 1.269 11 H CB 0.018 29.778 29.762 -0.003 0.000 1.615 11 H HN 0.497 nan 8.280 nan 0.000 0.554 12 A N 1.101 123.915 122.820 -0.010 0.000 2.371 12 A HA 0.702 5.022 4.320 0.000 0.000 0.311 12 A C 1.055 178.627 177.584 -0.020 0.000 1.068 12 A CA -0.277 51.723 52.037 -0.061 0.000 0.744 12 A CB 1.262 20.225 19.000 -0.061 0.000 1.239 12 A HN 0.602 nan 8.150 nan 0.000 0.435 13 A N 1.752 124.557 122.820 -0.024 0.000 1.898 13 A HA 0.241 4.561 4.320 0.000 0.000 0.216 13 A C 2.266 179.843 177.584 -0.012 0.000 1.181 13 A CA 2.258 54.288 52.037 -0.012 0.000 0.620 13 A CB -0.860 18.132 19.000 -0.013 0.000 0.819 13 A HN 1.796 nan 8.150 nan 0.000 0.442 14 A N -1.441 121.368 122.820 -0.019 0.000 1.902 14 A HA -0.125 4.195 4.320 0.000 0.000 0.217 14 A C 2.369 179.944 177.584 -0.014 0.000 1.181 14 A CA 2.401 54.428 52.037 -0.017 0.000 0.623 14 A CB -1.279 17.708 19.000 -0.022 0.000 0.818 14 A HN 0.444 nan 8.150 nan 0.000 0.443 15 T N -0.528 114.018 114.554 -0.014 0.000 2.821 15 T HA 0.004 4.354 4.350 0.000 0.000 0.267 15 T C 1.978 176.675 174.700 -0.005 0.000 1.046 15 T CA 1.775 63.869 62.100 -0.010 0.000 1.139 15 T CB -0.436 68.427 68.868 -0.009 0.000 0.871 15 T HN 0.552 nan 8.240 nan 0.000 0.454 16 A N 0.554 123.373 122.820 -0.002 0.000 2.024 16 A HA 0.077 4.397 4.320 0.000 0.000 0.220 16 A C 2.699 180.282 177.584 -0.001 0.000 1.164 16 A CA 2.346 54.384 52.037 0.002 0.000 0.643 16 A CB -1.260 17.743 19.000 0.006 0.000 0.806 16 A HN 0.671 nan 8.150 nan 0.000 0.451 17 S N -0.361 115.337 115.700 -0.004 0.000 2.383 17 S HA 0.033 4.503 4.470 0.000 0.000 0.227 17 S C 1.958 176.555 174.600 -0.006 0.000 1.026 17 S CA 1.561 59.758 58.200 -0.005 0.000 0.981 17 S CB -0.643 62.554 63.200 -0.006 0.000 0.818 17 S HN 0.278 nan 8.310 nan 0.000 0.472 18 V N 2.227 122.137 119.914 -0.008 0.000 2.295 18 V HA -0.230 3.890 4.120 0.000 0.000 0.246 18 V C 2.207 178.297 176.094 -0.007 0.000 1.049 18 V CA 2.084 64.378 62.300 -0.010 0.000 1.024 18 V CB -1.043 30.772 31.823 -0.013 0.000 0.648 18 V HN 0.552 nan 8.190 nan 0.000 0.447 19 N N 0.608 119.305 118.700 -0.004 0.000 2.166 19 N HA -0.124 4.617 4.740 0.000 0.000 0.186 19 N C 2.118 177.628 175.510 -0.001 0.000 1.019 19 N CA 1.588 54.638 53.050 -0.001 0.000 0.856 19 N CB -0.569 37.919 38.487 0.002 0.000 0.993 19 N HN 0.603 nan 8.380 nan 0.000 0.426 20 S N 0.807 116.507 115.700 -0.001 0.000 2.351 20 S HA -0.099 4.371 4.470 0.000 0.000 0.220 20 S C 1.903 176.502 174.600 -0.001 0.000 1.035 20 S CA 1.388 59.587 58.200 -0.001 0.000 1.031 20 S CB -0.736 62.463 63.200 -0.001 0.000 0.928 20 S HN 0.180 nan 8.310 nan 0.000 0.433 21 L N 0.969 122.190 121.223 -0.003 0.000 2.027 21 L HA -0.022 4.318 4.340 0.000 0.000 0.206 21 L C 2.519 179.388 176.870 -0.002 0.000 1.074 21 L CA 1.653 56.491 54.840 -0.003 0.000 0.745 21 L CB -0.472 41.584 42.059 -0.005 0.000 0.898 21 L HN 0.336 nan 8.230 nan 0.000 0.433 22 R N -0.571 119.927 120.500 -0.003 0.000 2.070 22 R HA -0.133 4.207 4.340 0.000 0.000 0.233 22 R C 2.091 178.394 176.300 0.004 0.000 1.137 22 R CA 1.549 57.647 56.100 -0.002 0.000 0.945 22 R CB -0.399 29.898 30.300 -0.005 0.000 0.845 22 R HN 0.396 nan 8.270 nan 0.000 0.430 23 E N 0.345 120.548 120.200 0.005 0.000 2.150 23 E HA -0.182 4.168 4.350 0.000 0.000 0.193 23 E C 1.890 178.495 176.600 0.007 0.000 0.985 23 E CA 0.834 57.239 56.400 0.008 0.000 0.814 23 E CB -0.227 29.477 29.700 0.008 0.000 0.752 23 E HN 0.268 nan 8.360 nan 0.000 0.466 24 R N 0.541 121.043 120.500 0.003 0.000 2.080 24 R HA -0.084 4.256 4.340 0.000 0.000 0.236 24 R C 2.521 178.823 176.300 0.002 0.000 1.137 24 R CA 1.176 57.277 56.100 0.002 0.000 0.943 24 R CB -0.186 30.114 30.300 -0.000 0.000 0.846 24 R HN 0.138 nan 8.270 nan 0.000 0.431 25 L N -0.449 120.775 121.223 0.003 0.000 2.023 25 L HA -0.097 4.243 4.340 0.000 0.000 0.205 25 L C 2.849 179.724 176.870 0.008 0.000 1.073 25 L CA 1.255 56.097 54.840 0.003 0.000 0.745 25 L CB -0.562 41.497 42.059 0.001 0.000 0.900 25 L HN 0.244 nan 8.230 nan 0.000 0.435 26 R N 0.521 121.031 120.500 0.016 0.000 2.096 26 R HA -0.211 4.129 4.340 0.000 0.000 0.235 26 R C 2.447 178.760 176.300 0.021 0.000 1.127 26 R CA 1.833 57.950 56.100 0.029 0.000 0.968 26 R CB -0.124 30.202 30.300 0.043 0.000 0.861 26 R HN 0.558 nan 8.270 nan 0.000 0.440 27 Q N -0.400 119.409 119.800 0.014 0.000 2.119 27 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 27 Q C 2.086 178.086 176.000 0.001 0.000 0.972 27 Q CA 0.770 56.577 55.803 0.006 0.000 0.847 27 Q CB -0.337 28.404 28.738 0.004 0.000 0.903 27 Q HN 0.047 nan 8.270 nan 0.000 0.433 28 R N 1.540 122.040 120.500 0.001 0.000 2.073 28 R HA -0.095 4.245 4.340 0.000 0.000 0.234 28 R C 2.274 178.573 176.300 -0.002 0.000 1.134 28 R CA 1.980 58.079 56.100 -0.002 0.000 0.952 28 R CB -0.513 29.786 30.300 -0.002 0.000 0.850 28 R HN 0.433 nan 8.270 nan 0.000 0.433 29 R N 0.290 120.791 120.500 0.002 0.000 2.081 29 R HA -0.106 4.234 4.340 0.000 0.000 0.235 29 R C 2.326 178.629 176.300 0.004 0.000 1.131 29 R CA 1.588 57.690 56.100 0.003 0.000 0.960 29 R CB -0.264 30.039 30.300 0.005 0.000 0.856 29 R HN 0.277 nan 8.270 nan 0.000 0.436 30 Q N -0.062 119.740 119.800 0.003 0.000 2.124 30 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 30 Q C 1.205 177.192 176.000 -0.022 0.000 0.977 30 Q CA 1.802 57.602 55.803 -0.005 0.000 0.850 30 Q CB -0.201 28.532 28.738 -0.009 0.000 0.901 30 Q HN 0.244 nan 8.270 nan 0.000 0.429 31 T N 0.296 114.839 114.554 -0.020 0.000 3.427 31 T HA 0.069 4.419 4.350 0.000 0.000 0.256 31 T C 1.303 175.990 174.700 -0.023 0.000 1.172 31 T CA 0.180 62.265 62.100 -0.026 0.000 1.018 31 T CB -0.220 68.635 68.868 -0.022 0.000 0.981 31 T HN 0.233 nan 8.240 nan 0.000 0.555 32 L N -1.391 119.823 121.223 -0.015 0.000 2.600 32 L HA 0.353 4.693 4.340 0.000 0.000 0.213 32 L C 2.154 179.017 176.870 -0.012 0.000 1.045 32 L CA 0.112 54.944 54.840 -0.013 0.000 0.863 32 L CB -0.158 41.898 42.059 -0.005 0.000 1.189 32 L HN 0.168 nan 8.230 nan 0.000 0.484 33 L N 0.338 121.563 121.223 0.003 0.000 2.093 33 L HA -0.192 4.148 4.340 0.000 0.000 0.208 33 L C 2.102 178.963 176.870 -0.015 0.000 1.085 33 L CA 1.385 56.237 54.840 0.020 0.000 0.755 33 L CB -0.404 41.701 42.059 0.077 0.000 0.904 33 L HN 0.298 nan 8.230 nan 0.000 0.435 34 D N -0.683 119.684 120.400 -0.056 0.000 2.117 34 D HA -0.212 4.428 4.640 0.000 0.000 0.197 34 D C 2.159 178.391 176.300 -0.114 0.000 0.987 34 D CA 1.520 55.440 54.000 -0.134 0.000 0.829 34 D CB 0.113 40.813 40.800 -0.167 0.000 0.961 34 D HN 0.020 nan 8.370 nan 0.000 0.460 35 T N -0.590 113.917 114.554 -0.079 0.000 2.788 35 T HA -0.135 4.215 4.350 0.000 0.000 0.268 35 T C 1.173 175.826 174.700 -0.079 0.000 1.044 35 T CA 1.436 63.491 62.100 -0.074 0.000 1.139 35 T CB -0.314 68.521 68.868 -0.054 0.000 0.867 35 T HN 0.164 nan 8.240 nan 0.000 0.454 36 D N 0.875 121.233 120.400 -0.069 0.000 2.178 36 D HA -0.039 4.601 4.640 0.000 0.000 0.201 36 D C 0.778 177.022 176.300 -0.094 0.000 0.980 36 D CA 0.496 54.457 54.000 -0.066 0.000 0.842 36 D CB -0.310 40.463 40.800 -0.044 0.000 0.948 36 D HN 0.262 nan 8.370 nan 0.000 0.472 37 V N 3.496 123.338 119.914 -0.120 0.000 2.393 37 V HA -0.074 4.046 4.120 0.000 0.000 0.257 37 V C 1.760 177.714 176.094 -0.234 0.000 1.040 37 V CA 0.164 62.349 62.300 -0.193 0.000 1.097 37 V CB -0.195 31.492 31.823 -0.226 0.000 1.101 37 V HN 0.220 nan 8.190 nan 0.000 0.479 38 E N 4.230 124.311 120.200 -0.198 0.000 2.072 38 E HA -0.009 4.341 4.350 0.000 0.000 0.190 38 E C 0.710 177.185 176.600 -0.209 0.000 0.982 38 E CA 0.602 56.904 56.400 -0.164 0.000 0.803 38 E CB 0.533 30.167 29.700 -0.109 0.000 0.755 38 E HN 0.680 nan 8.360 nan 0.000 0.453 39 K N -1.088 119.148 120.400 -0.274 0.000 2.373 39 K HA 0.381 4.701 4.320 0.000 0.000 0.274 39 K C -1.501 174.831 176.600 -0.447 0.000 1.024 39 K CA -0.794 55.331 56.287 -0.269 0.000 0.867 39 K CB 1.440 33.876 32.500 -0.107 0.000 1.524 39 K HN -0.080 nan 8.250 nan 0.000 0.406 40 Y N -0.216 120.050 120.300 -0.057 0.000 2.528 40 Y HA 0.170 4.720 4.550 0.000 0.000 0.335 40 Y C 1.359 177.213 175.900 -0.078 0.000 1.093 40 Y CA -0.411 57.639 58.100 -0.084 0.000 1.134 40 Y CB 2.071 40.472 38.460 -0.099 0.000 1.253 40 Y HN 0.548 nan 8.280 nan 0.000 0.478 41 S N 0.653 116.399 115.700 0.077 0.000 2.382 41 S HA -0.194 4.276 4.470 0.000 0.000 0.228 41 S C 1.880 176.498 174.600 0.031 0.000 1.027 41 S CA 1.667 59.877 58.200 0.016 0.000 0.991 41 S CB -0.213 62.976 63.200 -0.017 0.000 0.823 41 S HN 0.707 nan 8.310 nan 0.000 0.469 42 K N 1.845 122.267 120.400 0.038 0.000 2.057 42 K HA 0.051 4.372 4.320 0.000 0.000 0.207 42 K C 2.256 178.880 176.600 0.040 0.000 1.049 42 K CA 1.317 57.623 56.287 0.033 0.000 0.931 42 K CB -0.488 32.016 32.500 0.006 0.000 0.714 42 K HN 0.272 nan 8.250 nan 0.000 0.440 43 A N 1.795 124.650 122.820 0.059 0.000 1.873 43 A HA -0.228 4.092 4.320 0.000 0.000 0.215 43 A C 2.313 179.915 177.584 0.031 0.000 1.186 43 A CA 1.683 53.751 52.037 0.051 0.000 0.616 43 A CB -0.690 18.358 19.000 0.080 0.000 0.823 43 A HN 0.530 nan 8.150 nan 0.000 0.442 44 Q N -0.691 119.123 119.800 0.023 0.000 2.084 44 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 44 Q C 1.910 177.919 176.000 0.015 0.000 0.978 44 Q CA 1.619 57.427 55.803 0.009 0.000 0.844 44 Q CB -0.515 28.220 28.738 -0.005 0.000 0.898 44 Q HN 0.579 nan 8.270 nan 0.000 0.426 45 G N 0.138 108.951 108.800 0.023 0.000 2.534 45 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 45 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 45 G C 1.306 176.224 174.900 0.030 0.000 1.128 45 G CA 0.353 45.470 45.100 0.028 0.000 0.784 45 G HN 0.293 nan 8.290 nan 0.000 0.542 46 R N -0.258 120.258 120.500 0.027 0.000 2.119 46 R HA -0.118 4.222 4.340 0.000 0.000 0.246 46 R C 1.327 177.643 176.300 0.026 0.000 1.146 46 R CA 1.658 57.773 56.100 0.026 0.000 0.962 46 R CB -0.289 30.023 30.300 0.021 0.000 0.863 46 R HN 0.235 nan 8.270 nan 0.000 0.442 47 T N -0.291 114.277 114.554 0.023 0.000 3.255 47 T HA 0.504 4.854 4.350 0.000 0.000 0.243 47 T C -0.654 174.062 174.700 0.027 0.000 1.057 47 T CA -0.255 61.859 62.100 0.023 0.000 1.121 47 T CB 0.137 69.015 68.868 0.017 0.000 1.104 47 T HN 0.354 nan 8.240 nan 0.000 0.571 48 A N 1.429 124.269 122.820 0.034 0.000 2.286 48 A HA 0.711 5.031 4.320 0.000 0.000 0.286 48 A C 0.289 177.902 177.584 0.049 0.000 1.097 48 A CA -0.497 51.565 52.037 0.042 0.000 0.821 48 A CB 0.686 19.716 19.000 0.049 0.000 1.076 48 A HN 0.458 nan 8.150 nan 0.000 0.490 49 V N 1.637 121.583 119.914 0.054 0.000 2.655 49 V HA 0.167 4.287 4.120 0.000 0.000 0.300 49 V C 1.183 177.330 176.094 0.089 0.000 1.044 49 V CA 0.188 62.526 62.300 0.063 0.000 1.095 49 V CB 1.270 33.129 31.823 0.061 0.000 0.952 49 V HN 0.959 nan 8.190 nan 0.000 0.485 50 S N 3.187 118.944 115.700 0.095 0.000 2.614 50 S HA 0.421 4.891 4.470 0.000 0.000 0.265 50 S C -0.429 174.291 174.600 0.199 0.000 1.303 50 S CA -0.488 57.788 58.200 0.127 0.000 1.000 50 S CB 0.366 63.618 63.200 0.087 0.000 0.935 50 S HN 0.448 nan 8.310 nan 0.000 0.551 51 F N 2.989 122.962 119.950 0.038 0.000 2.380 51 F HA 0.388 4.915 4.527 0.000 0.000 0.325 51 F C 1.008 176.838 175.800 0.050 0.000 1.136 51 F CA -0.992 57.035 58.000 0.046 0.000 1.171 51 F CB 0.357 39.381 39.000 0.039 0.000 1.230 51 F HN 0.583 nan 8.300 nan 0.000 0.554 52 N N 2.907 121.183 118.700 -0.706 0.000 2.327 52 N HA 0.212 4.952 4.740 0.000 0.000 0.257 52 N C -2.485 172.694 175.510 -0.551 0.000 1.281 52 N CA -0.883 51.859 53.050 -0.513 0.000 0.942 52 N CB 0.050 38.309 38.487 -0.381 0.000 1.199 52 N HN 0.266 nan 8.380 nan 0.000 0.532 53 P HA 0.042 nan 4.420 nan 0.000 0.271 53 P C -0.386 176.727 177.300 -0.312 0.000 1.218 53 P CA 0.204 63.196 63.100 -0.181 0.000 0.780 53 P CB 0.447 32.117 31.700 -0.050 0.000 0.901 54 T N 1.555 115.944 114.554 -0.275 0.000 2.744 54 T HA 0.328 4.678 4.350 0.000 0.000 0.291 54 T C -0.902 173.551 174.700 -0.412 0.000 0.957 54 T CA -0.299 61.590 62.100 -0.352 0.000 1.002 54 T CB -0.432 68.410 68.868 -0.044 0.000 0.919 54 T HN 0.257 nan 8.240 nan 0.000 0.468 55 D N 4.611 124.556 120.400 -0.758 0.000 2.621 55 D HA 0.316 4.956 4.640 0.000 0.000 0.274 55 D C -1.019 175.168 176.300 -0.188 0.000 1.215 55 D CA -0.377 53.447 54.000 -0.294 0.000 0.810 55 D CB 0.459 41.243 40.800 -0.027 0.000 1.248 55 D HN 0.295 nan 8.370 nan 0.000 0.517 56 L N 1.237 122.421 121.223 -0.064 0.000 2.307 56 L HA 0.731 5.071 4.340 0.000 0.000 0.282 56 L C 0.102 177.162 176.870 0.316 0.000 1.051 56 L CA -0.932 54.003 54.840 0.158 0.000 0.804 56 L CB 1.402 43.580 42.059 0.199 0.000 1.197 56 L HN 0.151 nan 8.230 nan 0.000 0.431 57 V N -1.263 118.816 119.914 0.274 0.000 3.159 57 V HA 0.537 4.657 4.120 0.000 0.000 0.308 57 V C -0.256 175.643 176.094 -0.324 0.000 1.190 57 V CA -1.455 60.872 62.300 0.044 0.000 1.037 57 V CB 1.653 33.454 31.823 -0.036 0.000 1.060 57 V HN 0.943 nan 8.190 nan 0.000 0.437 58 C N 0.612 119.267 119.300 -1.075 0.000 2.667 58 C HA 0.405 4.865 4.460 0.000 0.000 0.392 58 C C 1.720 176.426 174.990 -0.473 0.000 1.332 58 C CA 0.039 58.430 59.018 -1.046 0.000 1.594 58 C CB -1.842 25.215 27.740 -1.139 0.000 2.345 58 C HN 0.932 nan 8.230 nan 0.000 0.594 59 C N 2.173 121.299 119.300 -0.290 0.000 2.486 59 C HA 0.198 4.658 4.460 0.000 0.000 0.279 59 C C 1.290 176.191 174.990 -0.148 0.000 1.302 59 C CA 0.627 59.551 59.018 -0.155 0.000 1.720 59 C CB -1.083 26.614 27.740 -0.071 0.000 2.030 59 C HN 0.948 nan 8.230 nan 0.000 0.490 60 R N -0.031 120.372 120.500 -0.162 0.000 2.771 60 R HA 0.506 4.846 4.340 0.000 0.000 0.274 60 R C -1.490 174.718 176.300 -0.153 0.000 0.987 60 R CA 0.097 56.122 56.100 -0.125 0.000 0.908 60 R CB 1.209 31.459 30.300 -0.083 0.000 1.213 60 R HN 0.111 nan 8.270 nan 0.000 0.468 61 T N 3.911 118.397 114.554 -0.113 0.000 2.812 61 T HA 0.568 4.918 4.350 0.000 0.000 0.282 61 T C -0.539 174.128 174.700 -0.055 0.000 0.990 61 T CA -0.638 61.404 62.100 -0.097 0.000 0.960 61 T CB 0.667 69.486 68.868 -0.081 0.000 0.948 61 T HN 0.321 nan 8.240 nan 0.000 0.438 62 L N 2.202 123.388 121.223 -0.062 0.000 2.298 62 L HA 0.857 5.197 4.340 0.000 0.000 0.268 62 L C -0.202 176.726 176.870 0.097 0.000 1.010 62 L CA -1.098 53.736 54.840 -0.010 0.000 0.812 62 L CB 1.559 43.441 42.059 -0.294 0.000 1.331 62 L HN 0.566 nan 8.230 nan 0.000 0.450 63 Q N -1.153 118.848 119.800 0.335 0.000 2.849 63 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 63 Q C -0.446 175.690 176.000 0.227 0.000 0.957 63 Q CA 0.411 56.369 55.803 0.259 0.000 0.856 63 Q CB 1.748 30.550 28.738 0.107 0.000 1.740 63 Q HN 0.849 nan 8.270 nan 0.000 0.441 64 G N 0.709 109.536 108.800 0.045 0.000 3.110 64 G HA2 -0.093 3.867 3.960 0.000 0.000 0.205 64 G HA3 -0.093 3.867 3.960 0.000 0.000 0.205 64 G C -0.643 174.119 174.900 -0.231 0.000 1.019 64 G CA -0.384 44.586 45.100 -0.217 0.000 0.826 64 G HN 0.565 nan 8.290 nan 0.000 0.481 65 H N 1.572 120.686 119.070 0.073 0.000 2.732 65 H HA 0.462 5.018 4.556 0.000 0.000 0.351 65 H C 1.276 176.597 175.328 -0.013 0.000 1.090 65 H CA 0.874 56.944 56.048 0.036 0.000 1.431 65 H CB 1.749 31.565 29.762 0.089 0.000 1.447 65 H HN 0.177 nan 8.280 nan 0.000 0.582 66 S N 2.101 117.856 115.700 0.091 0.000 2.362 66 S HA 0.020 4.490 4.470 0.000 0.000 0.221 66 S C 1.293 175.880 174.600 -0.022 0.000 1.032 66 S CA 0.870 59.076 58.200 0.010 0.000 0.973 66 S CB 0.206 63.402 63.200 -0.007 0.000 0.849 66 S HN 0.801 nan 8.310 nan 0.000 0.465 67 G N 0.618 109.387 108.800 -0.051 0.000 2.597 67 G HA2 0.517 4.477 3.960 0.000 0.000 0.317 67 G HA3 0.517 4.477 3.960 0.000 0.000 0.317 67 G C -1.227 173.560 174.900 -0.188 0.000 1.230 67 G CA -1.002 43.999 45.100 -0.164 0.000 0.996 67 G HN 0.212 nan 8.290 nan 0.000 0.490 68 K N -0.526 119.666 120.400 -0.345 0.000 2.475 68 K HA -0.082 4.238 4.320 0.000 0.000 0.259 68 K C -0.146 176.211 176.600 -0.405 0.000 1.029 68 K CA 0.169 56.157 56.287 -0.499 0.000 1.137 68 K CB 0.014 31.832 32.500 -1.137 0.000 0.774 68 K HN 0.111 nan 8.250 nan 0.000 0.475 69 V N 4.916 124.724 119.914 -0.178 0.000 2.432 69 V HA 0.010 4.130 4.120 0.000 0.000 0.271 69 V C 0.784 176.877 176.094 -0.003 0.000 1.046 69 V CA -0.082 62.170 62.300 -0.081 0.000 0.945 69 V CB 0.341 32.192 31.823 0.047 0.000 0.992 69 V HN 0.694 nan 8.190 nan 0.000 0.471 70 Y N 2.459 122.703 120.300 -0.093 0.000 2.436 70 Y HA 0.188 4.739 4.550 0.000 0.000 0.288 70 Y C 1.509 177.423 175.900 0.022 0.000 1.112 70 Y CA 0.662 58.751 58.100 -0.019 0.000 1.220 70 Y CB 0.965 39.371 38.460 -0.090 0.000 1.073 70 Y HN 0.642 nan 8.280 nan 0.000 0.552 71 S N -0.504 115.295 115.700 0.165 0.000 2.565 71 S HA 0.642 5.112 4.470 0.000 0.000 0.269 71 S C -1.867 172.771 174.600 0.063 0.000 1.153 71 S CA -0.770 57.492 58.200 0.103 0.000 0.835 71 S CB 1.031 64.270 63.200 0.065 0.000 1.122 71 S HN 0.184 nan 8.310 nan 0.000 0.462 72 L N 0.742 122.010 121.223 0.075 0.000 2.568 72 L HA 1.001 5.341 4.340 0.000 0.000 0.257 72 L C -1.426 175.525 176.870 0.135 0.000 1.024 72 L CA -0.714 54.166 54.840 0.066 0.000 0.854 72 L CB 1.950 44.004 42.059 -0.008 0.000 1.460 72 L HN 0.646 nan 8.230 nan 0.000 0.409 73 D N -0.473 120.045 120.400 0.198 0.000 2.837 73 D HA 0.551 5.192 4.640 0.000 0.000 0.220 73 D C -1.868 174.698 176.300 0.444 0.000 1.236 73 D CA -0.120 54.069 54.000 0.316 0.000 0.838 73 D CB 1.499 42.484 40.800 0.308 0.000 1.647 73 D HN 0.566 nan 8.370 nan 0.000 0.486 74 W N 1.702 123.133 121.300 0.218 0.000 2.313 74 W HA 0.446 5.106 4.660 0.000 0.000 0.328 74 W C 0.915 177.507 176.519 0.122 0.000 1.197 74 W CA -0.500 56.943 57.345 0.163 0.000 1.235 74 W CB 1.432 30.932 29.460 0.065 0.000 1.158 74 W HN 0.134 nan 8.180 nan 0.000 0.578 75 T N 2.626 117.264 114.554 0.139 0.000 2.882 75 T HA 0.163 4.513 4.350 0.000 0.000 0.287 75 T C -1.491 173.150 174.700 -0.100 0.000 1.014 75 T CA -1.663 60.245 62.100 -0.319 0.000 1.049 75 T CB 0.911 69.220 68.868 -0.933 0.000 1.001 75 T HN 0.145 nan 8.240 nan 0.000 0.525 76 P HA 0.039 nan 4.420 nan 0.000 0.223 76 P C 0.734 177.964 177.300 -0.118 0.000 1.151 76 P CA 0.673 63.733 63.100 -0.067 0.000 0.787 76 P CB 0.170 31.849 31.700 -0.036 0.000 0.788 77 E N -0.097 119.978 120.200 -0.208 0.000 2.347 77 E HA -0.081 4.269 4.350 0.000 0.000 0.196 77 E C 0.559 177.026 176.600 -0.220 0.000 1.008 77 E CA 0.544 56.789 56.400 -0.258 0.000 0.852 77 E CB -0.487 28.942 29.700 -0.451 0.000 0.783 77 E HN 0.155 nan 8.360 nan 0.000 0.505 78 K N -1.723 118.588 120.400 -0.149 0.000 3.456 78 K HA -0.182 4.138 4.320 0.000 0.000 0.297 78 K C 0.396 177.003 176.600 0.012 0.000 1.371 78 K CA 0.954 57.209 56.287 -0.053 0.000 0.916 78 K CB -1.623 30.825 32.500 -0.087 0.000 1.413 78 K HN 0.094 nan 8.250 nan 0.000 0.474 79 N N -1.172 117.450 118.700 -0.131 0.000 2.486 79 N HA 0.048 4.788 4.740 0.000 0.000 0.242 79 N C -0.341 175.076 175.510 -0.154 0.000 1.083 79 N CA 0.033 52.969 53.050 -0.190 0.000 0.844 79 N CB 0.489 38.723 38.487 -0.422 0.000 1.527 79 N HN 0.052 nan 8.380 nan 0.000 0.462 80 W N 2.580 123.844 121.300 -0.060 0.000 2.218 80 W HA 0.472 5.132 4.660 0.000 0.000 0.326 80 W C 0.161 176.642 176.519 -0.063 0.000 1.276 80 W CA -0.156 57.133 57.345 -0.092 0.000 1.210 80 W CB 0.051 29.404 29.460 -0.179 0.000 1.143 80 W HN -0.116 nan 8.180 nan 0.000 0.563 81 I N 2.388 123.087 120.570 0.215 0.000 2.686 81 I HA 0.403 4.573 4.170 0.000 0.000 0.295 81 I C -0.432 175.876 176.117 0.319 0.000 1.114 81 I CA -1.051 60.260 61.300 0.019 0.000 1.038 81 I CB 2.120 39.802 38.000 -0.530 0.000 1.238 81 I HN 0.054 nan 8.210 nan 0.000 0.420 82 V N 4.140 124.292 119.914 0.397 0.000 3.103 82 V HA 0.816 4.936 4.120 0.000 0.000 0.318 82 V C -0.500 175.746 176.094 0.254 0.000 1.114 82 V CA -0.011 62.518 62.300 0.383 0.000 1.020 82 V CB 2.338 34.268 31.823 0.177 0.000 1.085 82 V HN 0.869 nan 8.190 nan 0.000 0.446 83 S N 1.053 116.939 115.700 0.310 0.000 2.586 83 S HA 0.810 5.280 4.470 0.000 0.000 0.277 83 S C -1.154 173.484 174.600 0.062 0.000 1.131 83 S CA 0.059 58.382 58.200 0.204 0.000 0.848 83 S CB 1.539 64.948 63.200 0.347 0.000 1.091 83 S HN 1.513 nan 8.310 nan 0.000 0.453 84 A N 1.345 124.083 122.820 -0.137 0.000 2.454 84 A HA 0.962 5.283 4.320 0.000 0.000 0.302 84 A C -0.488 176.954 177.584 -0.238 0.000 1.079 84 A CA -0.531 51.408 52.037 -0.163 0.000 0.731 84 A CB 1.873 20.838 19.000 -0.058 0.000 1.299 84 A HN 1.099 nan 8.150 nan 0.000 0.413 85 S N 0.090 115.683 115.700 -0.177 0.000 2.618 85 S HA 0.359 4.829 4.470 0.000 0.000 0.277 85 S C 0.613 175.223 174.600 0.016 0.000 1.138 85 S CA -0.010 58.118 58.200 -0.119 0.000 0.844 85 S CB 1.634 64.709 63.200 -0.207 0.000 1.127 85 S HN 0.826 nan 8.310 nan 0.000 0.474 86 Q N 0.522 120.311 119.800 -0.017 0.000 2.234 86 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 86 Q C 1.173 177.166 176.000 -0.013 0.000 0.980 86 Q CA 2.412 58.222 55.803 0.011 0.000 0.869 86 Q CB -0.291 28.245 28.738 -0.337 0.000 0.912 86 Q HN 0.847 nan 8.270 nan 0.000 0.436 87 D N -1.802 118.568 120.400 -0.050 0.000 2.310 87 D HA -0.076 4.564 4.640 0.000 0.000 0.212 87 D C 1.223 177.519 176.300 -0.007 0.000 0.965 87 D CA 1.236 55.218 54.000 -0.030 0.000 0.879 87 D CB -0.191 40.589 40.800 -0.034 0.000 0.921 87 D HN 0.435 nan 8.370 nan 0.000 0.510 88 G N 0.184 108.981 108.800 -0.005 0.000 2.179 88 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 88 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 88 G C 0.279 175.142 174.900 -0.062 0.000 0.990 88 G CA 0.019 45.105 45.100 -0.024 0.000 0.646 88 G HN 0.610 nan 8.290 nan 0.000 0.517 89 R N 0.174 120.653 120.500 -0.035 0.000 2.404 89 R HA 0.768 5.108 4.340 0.000 0.000 0.291 89 R C -0.271 176.026 176.300 -0.006 0.000 1.025 89 R CA -0.571 55.511 56.100 -0.029 0.000 0.991 89 R CB 0.685 31.006 30.300 0.034 0.000 1.053 89 R HN 0.296 nan 8.270 nan 0.000 0.479 90 L N 5.961 127.155 121.223 -0.048 0.000 2.356 90 L HA 0.557 4.897 4.340 0.000 0.000 0.277 90 L C -1.353 175.531 176.870 0.023 0.000 0.996 90 L CA -0.679 54.150 54.840 -0.018 0.000 0.822 90 L CB 1.188 43.150 42.059 -0.162 0.000 1.256 90 L HN 0.669 nan 8.230 nan 0.000 0.413 91 I N 5.063 125.755 120.570 0.202 0.000 2.509 91 I HA 0.442 4.612 4.170 0.000 0.000 0.293 91 I C -0.732 175.439 176.117 0.090 0.000 1.020 91 I CA -0.965 60.307 61.300 -0.047 0.000 1.088 91 I CB 2.264 39.926 38.000 -0.564 0.000 1.267 91 I HN 0.241 nan 8.210 nan 0.000 0.430 92 V N 4.386 124.286 119.914 -0.023 0.000 2.435 92 V HA 0.407 4.527 4.120 0.000 0.000 0.290 92 V C -1.215 174.943 176.094 0.107 0.000 1.030 92 V CA -0.416 61.977 62.300 0.156 0.000 0.881 92 V CB 1.285 33.118 31.823 0.017 0.000 0.983 92 V HN 0.587 nan 8.190 nan 0.000 0.445 93 W N 2.331 123.649 121.300 0.031 0.000 2.819 93 W HA 0.495 5.155 4.660 0.000 0.000 0.337 93 W C -0.032 176.559 176.519 0.121 0.000 1.077 93 W CA -0.871 56.483 57.345 0.014 0.000 1.226 93 W CB 1.020 30.462 29.460 -0.030 0.000 1.419 93 W HN 0.358 nan 8.180 nan 0.000 0.502 94 N N 1.743 120.667 118.700 0.374 0.000 2.500 94 N HA 0.290 5.030 4.740 0.000 0.000 0.236 94 N C 0.855 176.452 175.510 0.144 0.000 1.022 94 N CA 0.176 53.380 53.050 0.258 0.000 0.935 94 N CB 1.489 40.115 38.487 0.231 0.000 1.147 94 N HN 0.619 nan 8.380 nan 0.000 0.512 95 A N 3.797 126.633 122.820 0.028 0.000 1.948 95 A HA -0.193 4.127 4.320 0.000 0.000 0.220 95 A C 1.896 179.457 177.584 -0.038 0.000 1.177 95 A CA 1.064 53.049 52.037 -0.087 0.000 0.636 95 A CB -0.361 18.537 19.000 -0.169 0.000 0.815 95 A HN 0.630 nan 8.150 nan 0.000 0.449 96 L N 0.357 121.584 121.223 0.007 0.000 2.005 96 L HA -0.119 4.221 4.340 0.000 0.000 0.207 96 L C 2.747 179.621 176.870 0.006 0.000 1.072 96 L CA 3.151 57.996 54.840 0.008 0.000 0.744 96 L CB -1.185 40.884 42.059 0.016 0.000 0.895 96 L HN 0.559 nan 8.230 nan 0.000 0.433 97 T N -3.351 111.217 114.554 0.024 0.000 2.851 97 T HA -0.016 4.334 4.350 0.000 0.000 0.262 97 T C 1.318 176.041 174.700 0.039 0.000 1.043 97 T CA 1.492 63.608 62.100 0.027 0.000 1.140 97 T CB -0.456 68.431 68.868 0.031 0.000 0.872 97 T HN 0.815 nan 8.240 nan 0.000 0.446 98 S N -1.186 114.564 115.700 0.083 0.000 2.742 98 S HA -0.162 4.308 4.470 0.000 0.000 0.267 98 S C -0.085 174.639 174.600 0.208 0.000 1.372 98 S CA -0.066 58.225 58.200 0.152 0.000 1.072 98 S CB -2.233 61.033 63.200 0.111 0.000 1.330 98 S HN 0.659 nan 8.310 nan 0.000 0.701 99 Q N 1.819 121.699 119.800 0.132 0.000 2.373 99 Q HA 0.366 4.706 4.340 0.000 0.000 0.255 99 Q C -0.027 176.010 176.000 0.062 0.000 0.980 99 Q CA 0.243 56.088 55.803 0.070 0.000 0.882 99 Q CB 0.622 29.384 28.738 0.040 0.000 1.249 99 Q HN 0.612 nan 8.270 nan 0.000 0.438 100 K N 1.331 121.685 120.400 -0.078 0.000 2.264 100 K HA 0.145 4.465 4.320 0.000 0.000 0.277 100 K C 0.893 177.382 176.600 -0.186 0.000 1.067 100 K CA -0.179 55.976 56.287 -0.220 0.000 0.900 100 K CB 1.069 33.304 32.500 -0.442 0.000 1.124 100 K HN 0.515 nan 8.250 nan 0.000 0.469 101 T N 2.115 116.535 114.554 -0.223 0.000 2.937 101 T HA -0.027 4.324 4.350 0.000 0.000 0.260 101 T C 0.212 174.774 174.700 -0.229 0.000 1.051 101 T CA 1.020 62.925 62.100 -0.324 0.000 1.141 101 T CB 0.147 68.638 68.868 -0.629 0.000 0.879 101 T HN 0.513 nan 8.240 nan 0.000 0.459 102 H N -0.595 118.351 119.070 -0.206 0.000 2.961 102 H HA 0.752 5.308 4.556 0.000 0.000 0.371 102 H C -0.976 174.205 175.328 -0.245 0.000 1.190 102 H CA -0.929 54.992 56.048 -0.211 0.000 1.138 102 H CB 1.570 31.202 29.762 -0.218 0.000 1.816 102 H HN 0.273 nan 8.280 nan 0.000 0.551 103 A N 0.796 123.552 122.820 -0.106 0.000 2.488 103 A HA 0.731 5.052 4.320 0.000 0.000 0.295 103 A C -0.881 176.583 177.584 -0.201 0.000 1.045 103 A CA 0.018 51.952 52.037 -0.173 0.000 0.703 103 A CB 0.871 19.751 19.000 -0.200 0.000 1.271 103 A HN 0.804 nan 8.150 nan 0.000 0.400 104 I N 0.752 121.164 120.570 -0.262 0.000 2.608 104 I HA 0.878 5.048 4.170 0.000 0.000 0.295 104 I C -0.329 175.624 176.117 -0.274 0.000 1.049 104 I CA -1.030 60.066 61.300 -0.339 0.000 1.063 104 I CB 1.602 39.213 38.000 -0.649 0.000 1.248 104 I HN 0.814 nan 8.210 nan 0.000 0.424 105 K N 5.770 126.048 120.400 -0.204 0.000 2.281 105 K HA 0.629 4.949 4.320 0.000 0.000 0.272 105 K C -0.685 175.828 176.600 -0.145 0.000 1.048 105 K CA -0.305 55.899 56.287 -0.138 0.000 0.898 105 K CB 1.002 33.456 32.500 -0.077 0.000 1.128 105 K HN 0.727 nan 8.250 nan 0.000 0.460 106 L N 3.615 124.716 121.223 -0.203 0.000 2.613 106 L HA 0.357 4.697 4.340 0.000 0.000 0.200 106 L C 0.753 177.377 176.870 -0.410 0.000 1.467 106 L CA 1.009 55.625 54.840 -0.372 0.000 2.933 106 L CB -0.434 41.393 42.059 -0.386 0.000 2.750 106 L HN 0.982 nan 8.230 nan 0.000 0.990 107 H N -2.399 116.701 119.070 0.051 0.000 4.156 107 H HA 0.262 4.819 4.556 0.000 0.000 0.114 107 H C 0.624 175.983 175.328 0.053 0.000 1.220 107 H CA -0.478 55.598 56.048 0.047 0.000 0.976 107 H CB -0.213 29.583 29.762 0.057 0.000 1.136 107 H HN 0.292 nan 8.280 nan 0.000 0.197 108 C N 3.286 122.715 119.300 0.214 0.000 2.470 108 C HA 0.456 4.916 4.460 0.000 0.000 0.350 108 C C -1.851 173.230 174.990 0.151 0.000 1.341 108 C CA -0.888 58.240 59.018 0.183 0.000 2.440 108 C CB 0.756 28.615 27.740 0.199 0.000 2.295 108 C HN 0.424 nan 8.230 nan 0.000 0.645 109 P HA 0.143 nan 4.420 nan 0.000 0.276 109 P C -0.696 176.818 177.300 0.358 0.000 1.261 109 P CA 0.009 63.239 63.100 0.218 0.000 0.800 109 P CB 0.127 31.941 31.700 0.190 0.000 1.066 110 W N -2.057 119.357 121.300 0.190 0.000 3.904 110 W HA -0.174 4.486 4.660 0.000 0.000 0.312 110 W C 1.149 177.578 176.519 -0.150 0.000 1.159 110 W CA 0.503 57.849 57.345 0.001 0.000 0.704 110 W CB -2.752 26.749 29.460 0.069 0.000 2.209 110 W HN 0.085 nan 8.180 nan 0.000 1.468 111 V N 2.212 122.153 119.914 0.045 0.000 3.535 111 V HA -0.131 3.989 4.120 0.000 0.000 0.276 111 V C 1.732 177.741 176.094 -0.141 0.000 1.227 111 V CA 1.101 63.395 62.300 -0.011 0.000 1.209 111 V CB -0.891 30.945 31.823 0.021 0.000 0.969 111 V HN 0.128 nan 8.190 nan 0.000 0.469 112 M N 0.757 120.079 119.600 -0.463 0.000 3.681 112 M HA 0.254 4.734 4.480 0.000 0.000 0.168 112 M C 0.163 176.381 176.300 -0.137 0.000 1.760 112 M CA 0.876 55.910 55.300 -0.444 0.000 1.794 112 M CB -1.105 31.003 32.600 -0.820 0.000 1.279 112 M HN 0.235 nan 8.290 nan 0.000 0.519 113 E N 0.724 120.889 120.200 -0.058 0.000 3.706 113 E HA 0.222 4.572 4.350 0.000 0.000 0.253 113 E C -1.501 175.110 176.600 0.018 0.000 1.109 113 E CA -0.445 55.951 56.400 -0.008 0.000 1.337 113 E CB -0.126 29.564 29.700 -0.016 0.000 1.235 113 E HN 0.726 nan 8.360 nan 0.000 0.391 114 C N 0.133 119.452 119.300 0.031 0.000 2.365 114 C HA 1.030 5.490 4.460 0.000 0.000 0.351 114 C C 0.546 175.589 174.990 0.088 0.000 1.240 114 C CA -0.436 58.605 59.018 0.038 0.000 2.062 114 C CB 0.428 28.175 27.740 0.012 0.000 2.387 114 C HN 0.578 nan 8.230 nan 0.000 0.537 115 A N 2.296 125.176 122.820 0.100 0.000 2.498 115 A HA 0.842 5.162 4.320 0.000 0.000 0.298 115 A C -1.367 176.262 177.584 0.075 0.000 1.075 115 A CA -0.376 51.780 52.037 0.198 0.000 0.714 115 A CB 1.018 20.243 19.000 0.376 0.000 1.299 115 A HN 0.822 nan 8.150 nan 0.000 0.407 116 F N 1.250 121.280 119.950 0.134 0.000 2.421 116 F HA 0.615 5.142 4.527 0.000 0.000 0.337 116 F C 0.873 176.445 175.800 -0.381 0.000 1.105 116 F CA -0.339 57.662 58.000 0.002 0.000 1.049 116 F CB 1.802 40.872 39.000 0.116 0.000 1.139 116 F HN 0.784 nan 8.300 nan 0.000 0.479 117 A N 6.421 129.014 122.820 -0.378 0.000 2.407 117 A HA 0.364 4.684 4.320 0.000 0.000 0.248 117 A C -1.779 175.646 177.584 -0.264 0.000 1.082 117 A CA -1.058 50.427 52.037 -0.921 0.000 0.785 117 A CB -0.071 18.684 19.000 -0.408 0.000 1.020 117 A HN 0.615 nan 8.150 nan 0.000 0.489 118 P HA -0.147 nan 4.420 nan 0.000 0.218 118 P C 1.232 178.549 177.300 0.027 0.000 1.148 118 P CA 1.247 64.338 63.100 -0.014 0.000 0.822 118 P CB 0.024 31.743 31.700 0.032 0.000 0.784 119 N N -0.775 117.952 118.700 0.045 0.000 2.244 119 N HA -0.116 4.624 4.740 0.000 0.000 0.183 119 N C 1.317 176.900 175.510 0.122 0.000 1.016 119 N CA 1.456 54.554 53.050 0.080 0.000 0.866 119 N CB -0.170 38.374 38.487 0.095 0.000 0.980 119 N HN 0.118 nan 8.380 nan 0.000 0.430 120 G N 0.939 109.850 108.800 0.186 0.000 2.175 120 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 120 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 120 G C 0.666 175.834 174.900 0.448 0.000 0.982 120 G CA 0.613 45.914 45.100 0.336 0.000 0.641 120 G HN 0.532 nan 8.290 nan 0.000 0.527 121 Q N 0.117 120.092 119.800 0.292 0.000 2.096 121 Q HA 0.248 4.588 4.340 0.000 0.000 0.197 121 Q C 1.155 177.292 176.000 0.229 0.000 0.964 121 Q CA 1.687 57.631 55.803 0.236 0.000 0.838 121 Q CB 0.070 28.908 28.738 0.166 0.000 0.906 121 Q HN 0.566 nan 8.270 nan 0.000 0.444 122 S N -0.839 114.990 115.700 0.214 0.000 2.709 122 S HA 0.639 5.109 4.470 0.000 0.000 0.302 122 S C -1.314 173.287 174.600 0.002 0.000 1.127 122 S CA -0.722 57.563 58.200 0.142 0.000 0.905 122 S CB 2.203 65.510 63.200 0.178 0.000 1.151 122 S HN 0.212 nan 8.310 nan 0.000 0.510 123 V N -0.172 119.754 119.914 0.019 0.000 3.040 123 V HA 0.944 5.064 4.120 0.000 0.000 0.312 123 V C -1.363 174.828 176.094 0.162 0.000 1.115 123 V CA -0.632 61.627 62.300 -0.068 0.000 0.998 123 V CB 1.719 33.410 31.823 -0.220 0.000 1.042 123 V HN 1.220 nan 8.190 nan 0.000 0.433 124 A N 3.875 126.791 122.820 0.160 0.000 2.401 124 A HA 1.015 5.335 4.320 0.000 0.000 0.310 124 A C -0.418 177.202 177.584 0.060 0.000 1.075 124 A CA 0.051 52.143 52.037 0.092 0.000 0.746 124 A CB 1.275 20.250 19.000 -0.041 0.000 1.277 124 A HN 2.266 nan 8.150 nan 0.000 0.425 125 C N -0.966 118.368 119.300 0.058 0.000 3.295 125 C HA 1.057 5.517 4.460 0.000 0.000 0.341 125 C C 0.137 175.161 174.990 0.057 0.000 1.418 125 C CA -0.047 58.989 59.018 0.028 0.000 1.240 125 C CB 1.132 28.870 27.740 -0.002 0.000 1.562 125 C HN 2.577 nan 8.230 nan 0.000 0.457 126 G N -1.226 107.606 108.800 0.053 0.000 2.315 126 G HA2 0.768 4.728 3.960 0.000 0.000 0.294 126 G HA3 0.768 4.728 3.960 0.000 0.000 0.294 126 G C -0.269 174.692 174.900 0.101 0.000 1.300 126 G CA 0.454 45.631 45.100 0.128 0.000 0.843 126 G HN 2.468 nan 8.290 nan 0.000 0.527 127 G N -1.534 107.346 108.800 0.133 0.000 4.166 127 G HA2 0.202 4.162 3.960 0.000 0.000 0.115 127 G HA3 0.202 4.162 3.960 0.000 0.000 0.115 127 G C 1.197 176.213 174.900 0.194 0.000 1.297 127 G CA 0.764 45.945 45.100 0.136 0.000 1.045 127 G HN 1.043 nan 8.290 nan 0.000 0.346 128 L N 1.754 123.120 121.223 0.239 0.000 1.950 128 L HA 0.046 4.386 4.340 0.000 0.000 0.210 128 L C 2.805 179.771 176.870 0.159 0.000 1.079 128 L CA 3.224 58.196 54.840 0.220 0.000 0.754 128 L CB -0.806 41.399 42.059 0.244 0.000 0.889 128 L HN 0.600 nan 8.230 nan 0.000 0.433 129 D N -0.266 120.215 120.400 0.136 0.000 2.682 129 D HA -0.308 4.332 4.640 0.000 0.000 0.201 129 D C 0.879 177.207 176.300 0.045 0.000 1.052 129 D CA 1.177 55.225 54.000 0.081 0.000 0.963 129 D CB -0.581 40.262 40.800 0.072 0.000 0.863 129 D HN 0.404 nan 8.370 nan 0.000 0.469 130 S N -2.424 113.323 115.700 0.079 0.000 3.586 130 S HA -0.054 4.416 4.470 0.000 0.000 0.309 130 S C 0.188 174.825 174.600 0.062 0.000 1.195 130 S CA 0.553 58.811 58.200 0.096 0.000 0.895 130 S CB -2.055 61.203 63.200 0.098 0.000 0.983 130 S HN 1.168 nan 8.310 nan 0.000 0.563 131 A N -1.070 121.755 122.820 0.008 0.000 2.593 131 A HA 0.807 5.127 4.320 0.000 0.000 0.290 131 A C -0.556 177.018 177.584 -0.016 0.000 1.126 131 A CA -0.425 51.570 52.037 -0.070 0.000 0.695 131 A CB 1.456 20.354 19.000 -0.171 0.000 1.290 131 A HN 0.760 nan 8.150 nan 0.000 0.414 132 C N 0.895 120.140 119.300 -0.092 0.000 2.408 132 C HA 0.837 5.297 4.460 0.000 0.000 0.321 132 C C 0.183 175.125 174.990 -0.079 0.000 1.245 132 C CA -0.378 58.607 59.018 -0.055 0.000 1.523 132 C CB 0.843 28.493 27.740 -0.150 0.000 2.178 132 C HN 0.774 nan 8.230 nan 0.000 0.488 133 S N 2.492 118.210 115.700 0.030 0.000 2.542 133 S HA 0.744 5.214 4.470 0.000 0.000 0.293 133 S C -0.723 173.628 174.600 -0.415 0.000 1.089 133 S CA -0.499 57.621 58.200 -0.132 0.000 0.961 133 S CB 1.789 65.054 63.200 0.109 0.000 1.062 133 S HN 0.782 nan 8.310 nan 0.000 0.483 134 I N 0.905 120.949 120.570 -0.878 0.000 3.023 134 I HA 0.822 4.992 4.170 0.000 0.000 0.312 134 I C -1.970 173.607 176.117 -0.900 0.000 1.056 134 I CA -1.171 59.828 61.300 -0.501 0.000 1.033 134 I CB 1.520 39.351 38.000 -0.280 0.000 1.233 134 I HN 0.661 nan 8.210 nan 0.000 0.462 135 F N 3.428 123.368 119.950 -0.016 0.000 2.654 135 F HA 0.291 4.818 4.527 0.000 0.000 0.314 135 F C -0.541 175.237 175.800 -0.036 0.000 1.116 135 F CA -0.955 57.021 58.000 -0.041 0.000 1.017 135 F CB 1.417 40.369 39.000 -0.079 0.000 1.285 135 F HN 0.515 nan 8.300 nan 0.000 0.448 136 N N 3.527 122.303 118.700 0.125 0.000 2.493 136 N HA 0.518 5.258 4.740 0.000 0.000 0.275 136 N C -1.309 174.218 175.510 0.029 0.000 1.186 136 N CA -0.366 52.732 53.050 0.080 0.000 0.978 136 N CB 1.589 40.108 38.487 0.054 0.000 1.184 136 N HN 0.654 nan 8.380 nan 0.000 0.487 137 L N 0.228 121.468 121.223 0.028 0.000 2.317 137 L HA 0.445 4.785 4.340 0.000 0.000 0.281 137 L C 0.384 177.272 176.870 0.029 0.000 1.024 137 L CA -0.678 54.139 54.840 -0.037 0.000 0.810 137 L CB 1.602 43.710 42.059 0.082 0.000 1.240 137 L HN 0.661 nan 8.230 nan 0.000 0.427 138 S N 0.166 115.857 115.700 -0.016 0.000 2.627 138 S HA 0.368 4.838 4.470 0.000 0.000 0.283 138 S C 0.459 175.133 174.600 0.124 0.000 1.127 138 S CA -0.457 57.775 58.200 0.052 0.000 0.863 138 S CB 2.096 65.300 63.200 0.007 0.000 1.121 138 S HN 0.551 nan 8.310 nan 0.000 0.479 139 S N 1.109 116.873 115.700 0.106 0.000 2.562 139 S HA 0.122 4.592 4.470 0.000 0.000 0.221 139 S C 0.451 175.095 174.600 0.074 0.000 0.975 139 S CA 0.118 58.380 58.200 0.104 0.000 0.918 139 S CB -0.152 63.099 63.200 0.085 0.000 0.772 139 S HN 0.642 nan 8.310 nan 0.000 0.531 140 Q N 0.588 120.418 119.800 0.051 0.000 2.315 140 Q HA 0.212 4.552 4.340 0.000 0.000 0.289 140 Q C 1.307 177.324 176.000 0.028 0.000 1.044 140 Q CA 0.087 55.907 55.803 0.029 0.000 0.920 140 Q CB 0.515 29.259 28.738 0.011 0.000 1.214 140 Q HN 0.369 nan 8.270 nan 0.000 0.392 141 A N 2.926 125.758 122.820 0.020 0.000 1.930 141 A HA -0.216 4.104 4.320 0.000 0.000 0.217 141 A C 1.619 179.205 177.584 0.004 0.000 1.175 141 A CA 1.863 53.909 52.037 0.014 0.000 0.627 141 A CB -0.272 18.734 19.000 0.010 0.000 0.815 141 A HN 0.913 nan 8.150 nan 0.000 0.443 142 D N -1.135 119.264 120.400 -0.002 0.000 2.117 142 D HA -0.166 4.474 4.640 0.000 0.000 0.197 142 D C 0.688 176.976 176.300 -0.019 0.000 0.987 142 D CA 0.740 54.734 54.000 -0.010 0.000 0.829 142 D CB -0.059 40.735 40.800 -0.010 0.000 0.961 142 D HN 0.087 nan 8.370 nan 0.000 0.460 143 R N 1.116 121.602 120.500 -0.025 0.000 2.974 143 R HA -0.170 4.170 4.340 0.000 0.000 0.258 143 R C -1.304 174.961 176.300 -0.058 0.000 0.892 143 R CA 0.475 56.547 56.100 -0.047 0.000 0.664 143 R CB -2.171 28.110 30.300 -0.031 0.000 1.478 143 R HN 0.466 nan 8.270 nan 0.000 0.498 144 D N -0.275 120.093 120.400 -0.053 0.000 2.412 144 D HA 0.255 4.895 4.640 0.000 0.000 0.224 144 D C 1.134 177.395 176.300 -0.065 0.000 1.093 144 D CA 0.584 54.554 54.000 -0.051 0.000 0.850 144 D CB 0.792 41.576 40.800 -0.027 0.000 1.046 144 D HN 0.489 nan 8.370 nan 0.000 0.507 145 G N 4.002 112.738 108.800 -0.106 0.000 2.394 145 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 145 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 145 G C 1.410 176.298 174.900 -0.019 0.000 1.165 145 G CA 0.102 45.118 45.100 -0.139 0.000 0.784 145 G HN 0.496 nan 8.290 nan 0.000 0.535 146 N N 0.240 118.935 118.700 -0.008 0.000 2.061 146 N HA -0.168 4.572 4.740 0.000 0.000 0.193 146 N C 2.184 177.795 175.510 0.168 0.000 1.030 146 N CA 1.728 54.845 53.050 0.113 0.000 0.856 146 N CB -0.245 38.270 38.487 0.047 0.000 1.023 146 N HN 0.372 nan 8.380 nan 0.000 0.424 147 M N 1.451 121.100 119.600 0.082 0.000 2.099 147 M HA 0.014 4.494 4.480 0.000 0.000 0.262 147 M C -1.631 174.703 176.300 0.057 0.000 1.067 147 M CA 0.782 56.116 55.300 0.057 0.000 1.124 147 M CB -0.858 31.758 32.600 0.026 0.000 1.353 147 M HN -0.214 nan 8.290 nan 0.000 0.410 148 P HA -0.038 nan 4.420 nan 0.000 0.257 148 P C -0.610 176.705 177.300 0.026 0.000 1.189 148 P CA 0.278 63.401 63.100 0.039 0.000 0.780 148 P CB 0.178 31.896 31.700 0.031 0.000 0.772 149 V N 4.395 124.306 119.914 -0.006 0.000 3.274 149 V HA -0.238 3.882 4.120 0.000 0.000 0.250 149 V C 1.488 177.525 176.094 -0.093 0.000 0.960 149 V CA 1.448 63.725 62.300 -0.037 0.000 1.100 149 V CB -1.045 30.761 31.823 -0.028 0.000 0.730 149 V HN 0.653 nan 8.190 nan 0.000 0.454 150 S N 4.579 120.200 115.700 -0.132 0.000 2.363 150 S HA 0.208 4.678 4.470 0.000 0.000 0.184 150 S C 0.835 175.261 174.600 -0.291 0.000 1.256 150 S CA 1.054 59.053 58.200 -0.336 0.000 1.818 150 S CB -0.022 62.926 63.200 -0.420 0.000 0.781 150 S HN 1.200 nan 8.310 nan 0.000 0.371 151 R N -1.011 119.353 120.500 -0.228 0.000 7.250 151 R HA -0.059 4.281 4.340 0.000 0.000 0.320 151 R C -1.878 174.298 176.300 -0.206 0.000 0.850 151 R CA 0.461 56.449 56.100 -0.187 0.000 1.796 151 R CB -1.369 28.842 30.300 -0.148 0.000 1.710 151 R HN 0.243 nan 8.270 nan 0.000 0.923 152 V N 7.094 126.909 119.914 -0.166 0.000 2.387 152 V HA 0.094 4.214 4.120 0.000 0.000 0.260 152 V C 1.423 177.402 176.094 -0.191 0.000 1.054 152 V CA -0.213 61.979 62.300 -0.180 0.000 0.967 152 V CB 0.872 32.597 31.823 -0.164 0.000 1.036 152 V HN 0.541 nan 8.190 nan 0.000 0.481 153 L N 3.429 124.500 121.223 -0.253 0.000 2.084 153 L HA 0.111 4.452 4.340 0.000 0.000 0.202 153 L C 1.319 177.926 176.870 -0.439 0.000 1.074 153 L CA 1.529 56.190 54.840 -0.298 0.000 0.757 153 L CB -0.464 41.379 42.059 -0.359 0.000 0.918 153 L HN 0.655 nan 8.230 nan 0.000 0.444 154 T N -0.786 113.400 114.554 -0.613 0.000 2.918 154 T HA 0.672 5.022 4.350 0.000 0.000 0.286 154 T C -0.360 174.058 174.700 -0.469 0.000 1.026 154 T CA -0.477 61.058 62.100 -0.941 0.000 1.031 154 T CB 1.918 69.902 68.868 -1.472 0.000 1.046 154 T HN 0.310 nan 8.240 nan 0.000 0.479 155 G N 2.943 111.552 108.800 -0.319 0.000 2.666 155 G HA2 0.606 4.566 3.960 0.000 0.000 0.303 155 G HA3 0.606 4.566 3.960 0.000 0.000 0.303 155 G C -1.307 173.502 174.900 -0.153 0.000 1.412 155 G CA -0.433 44.586 45.100 -0.135 0.000 0.979 155 G HN 0.748 nan 8.290 nan 0.000 0.507 156 H N 0.766 119.871 119.070 0.058 0.000 2.737 156 H HA 0.357 4.914 4.556 0.000 0.000 0.358 156 H C 0.641 175.994 175.328 0.041 0.000 1.187 156 H CA -0.702 55.387 56.048 0.068 0.000 1.221 156 H CB 3.024 32.800 29.762 0.024 0.000 1.799 156 H HN 0.575 nan 8.280 nan 0.000 0.568 157 K N 0.436 120.944 120.400 0.180 0.000 2.155 157 K HA -0.005 4.315 4.320 0.000 0.000 0.203 157 K C 0.931 177.596 176.600 0.109 0.000 1.052 157 K CA 1.168 57.518 56.287 0.105 0.000 0.948 157 K CB 0.150 32.697 32.500 0.078 0.000 0.728 157 K HN 0.645 nan 8.250 nan 0.000 0.448 158 G N -0.899 107.970 108.800 0.115 0.000 3.340 158 G HA2 0.258 4.218 3.960 0.000 0.000 0.176 158 G HA3 0.258 4.218 3.960 0.000 0.000 0.176 158 G C -1.306 173.672 174.900 0.129 0.000 1.103 158 G CA -0.490 44.699 45.100 0.147 0.000 0.779 158 G HN 0.269 nan 8.290 nan 0.000 0.673 159 Y N -0.558 119.704 120.300 -0.062 0.000 2.364 159 Y HA 0.780 5.330 4.550 0.000 0.000 0.340 159 Y C 0.165 176.003 175.900 -0.103 0.000 0.975 159 Y CA -1.496 56.566 58.100 -0.063 0.000 1.089 159 Y CB 1.565 39.964 38.460 -0.102 0.000 1.192 159 Y HN 0.542 nan 8.280 nan 0.000 0.454 160 A N 2.621 125.323 122.820 -0.197 0.000 2.491 160 A HA 0.339 4.659 4.320 0.000 0.000 0.261 160 A C 0.485 177.897 177.584 -0.286 0.000 1.101 160 A CA 0.025 51.886 52.037 -0.293 0.000 0.772 160 A CB 0.059 19.002 19.000 -0.095 0.000 1.043 160 A HN 0.940 nan 8.150 nan 0.000 0.501 161 S N 0.752 116.224 115.700 -0.381 0.000 2.527 161 S HA 0.275 4.745 4.470 0.000 0.000 0.227 161 S C 0.732 175.256 174.600 -0.127 0.000 1.059 161 S CA 0.650 58.689 58.200 -0.268 0.000 0.919 161 S CB 0.172 63.137 63.200 -0.391 0.000 0.805 161 S HN 0.827 nan 8.310 nan 0.000 0.500 162 S N -0.742 114.879 115.700 -0.132 0.000 2.547 162 S HA 0.661 5.131 4.470 0.000 0.000 0.270 162 S C -1.770 172.792 174.600 -0.064 0.000 1.150 162 S CA -0.557 57.606 58.200 -0.062 0.000 0.850 162 S CB 1.765 64.951 63.200 -0.023 0.000 1.118 162 S HN 0.344 nan 8.310 nan 0.000 0.461 163 C N 2.286 121.566 119.300 -0.033 0.000 3.284 163 C HA 0.858 5.318 4.460 0.000 0.000 0.338 163 C C -2.006 172.981 174.990 -0.006 0.000 1.237 163 C CA 0.015 59.000 59.018 -0.056 0.000 1.276 163 C CB 1.345 29.031 27.740 -0.089 0.000 1.601 163 C HN 1.084 nan 8.230 nan 0.000 0.494 164 Q N 1.638 121.419 119.800 -0.032 0.000 2.617 164 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 164 Q C -2.009 173.995 176.000 0.007 0.000 0.967 164 Q CA -0.400 55.447 55.803 0.074 0.000 0.887 164 Q CB 1.010 29.825 28.738 0.127 0.000 1.516 164 Q HN 0.718 nan 8.270 nan 0.000 0.395 165 Y N 0.379 120.716 120.300 0.061 0.000 2.301 165 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 165 Y C 0.661 176.603 175.900 0.070 0.000 1.242 165 Y CA -0.248 57.891 58.100 0.065 0.000 1.323 165 Y CB 0.688 39.203 38.460 0.091 0.000 1.266 165 Y HN 0.415 nan 8.280 nan 0.000 0.527 166 V N 2.547 122.592 119.914 0.219 0.000 3.743 166 V HA 0.119 4.239 4.120 0.000 0.000 0.274 166 V C -1.504 174.691 176.094 0.169 0.000 1.001 166 V CA -1.320 61.076 62.300 0.160 0.000 0.890 166 V CB 0.387 32.272 31.823 0.104 0.000 1.225 166 V HN 0.639 nan 8.190 nan 0.000 0.411 167 P HA 0.032 nan 4.420 nan 0.000 0.236 167 P C -0.318 177.046 177.300 0.107 0.000 1.172 167 P CA 1.143 64.308 63.100 0.109 0.000 0.759 167 P CB 0.026 31.776 31.700 0.083 0.000 0.843 168 D N -2.175 118.301 120.400 0.127 0.000 2.531 168 D HA 0.171 4.811 4.640 0.000 0.000 0.244 168 D C 1.058 177.462 176.300 0.175 0.000 1.090 168 D CA -0.593 53.480 54.000 0.121 0.000 0.989 168 D CB 1.073 41.931 40.800 0.096 0.000 1.433 168 D HN -0.118 nan 8.370 nan 0.000 0.492 169 Q N 0.016 119.912 119.800 0.161 0.000 2.187 169 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 169 Q C 1.201 177.281 176.000 0.134 0.000 0.957 169 Q CA 0.982 56.895 55.803 0.183 0.000 0.857 169 Q CB 0.290 29.116 28.738 0.148 0.000 0.929 169 Q HN 0.322 nan 8.270 nan 0.000 0.453 170 E N 0.930 121.191 120.200 0.101 0.000 2.072 170 E HA -0.107 4.243 4.350 0.000 0.000 0.191 170 E C 0.797 177.440 176.600 0.071 0.000 0.985 170 E CA 1.086 57.530 56.400 0.074 0.000 0.801 170 E CB -0.112 29.626 29.700 0.064 0.000 0.750 170 E HN 0.068 nan 8.360 nan 0.000 0.452 171 T N 0.480 115.081 114.554 0.078 0.000 3.766 171 T HA 0.204 4.554 4.350 0.000 0.000 0.327 171 T C 0.790 175.524 174.700 0.057 0.000 1.595 171 T CA -0.319 61.821 62.100 0.066 0.000 1.204 171 T CB -0.409 68.497 68.868 0.064 0.000 1.245 171 T HN 0.115 nan 8.240 nan 0.000 0.875 172 R N 2.033 122.552 120.500 0.031 0.000 2.189 172 R HA 0.145 4.485 4.340 0.000 0.000 0.223 172 R C -0.266 175.898 176.300 -0.228 0.000 1.092 172 R CA 0.730 56.799 56.100 -0.051 0.000 0.989 172 R CB 0.098 30.356 30.300 -0.071 0.000 0.876 172 R HN 0.411 nan 8.270 nan 0.000 0.457 173 L N 0.736 121.890 121.223 -0.116 0.000 2.356 173 L HA 0.381 4.721 4.340 0.000 0.000 0.277 173 L C -0.966 175.884 176.870 -0.033 0.000 0.996 173 L CA -0.563 54.202 54.840 -0.125 0.000 0.822 173 L CB 1.941 43.942 42.059 -0.096 0.000 1.256 173 L HN -0.089 nan 8.230 nan 0.000 0.413 174 I N 2.711 123.225 120.570 -0.093 0.000 2.466 174 I HA 0.699 4.869 4.170 0.000 0.000 0.289 174 I C -0.391 175.641 176.117 -0.140 0.000 1.026 174 I CA 0.032 61.241 61.300 -0.152 0.000 1.078 174 I CB 1.885 39.686 38.000 -0.331 0.000 1.249 174 I HN 0.682 nan 8.210 nan 0.000 0.429 175 T N 3.312 117.830 114.554 -0.059 0.000 2.893 175 T HA 0.925 5.275 4.350 0.000 0.000 0.291 175 T C -0.216 174.474 174.700 -0.017 0.000 1.028 175 T CA -0.831 61.266 62.100 -0.005 0.000 0.995 175 T CB 1.696 70.651 68.868 0.144 0.000 1.051 175 T HN 0.859 nan 8.240 nan 0.000 0.470 176 G N -0.059 108.728 108.800 -0.023 0.000 2.591 176 G HA2 0.640 4.600 3.960 0.000 0.000 0.306 176 G HA3 0.640 4.600 3.960 0.000 0.000 0.306 176 G C -1.178 173.649 174.900 -0.122 0.000 1.334 176 G CA -0.714 44.378 45.100 -0.014 0.000 0.981 176 G HN 0.871 nan 8.290 nan 0.000 0.491 177 S N -0.468 115.108 115.700 -0.207 0.000 2.651 177 S HA 0.644 5.114 4.470 0.000 0.000 0.279 177 S C 1.373 175.733 174.600 -0.399 0.000 1.148 177 S CA 0.336 58.280 58.200 -0.427 0.000 0.837 177 S CB 1.333 64.020 63.200 -0.855 0.000 1.138 177 S HN 1.173 nan 8.310 nan 0.000 0.478 178 G N 1.142 109.588 108.800 -0.591 0.000 2.471 178 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 178 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 178 G C 0.848 175.663 174.900 -0.142 0.000 1.125 178 G CA 1.133 45.920 45.100 -0.520 0.000 0.775 178 G HN 0.885 nan 8.290 nan 0.000 0.548 179 D N 0.414 120.746 120.400 -0.115 0.000 2.384 179 D HA -0.168 4.472 4.640 0.000 0.000 0.222 179 D C 1.789 178.098 176.300 0.014 0.000 0.976 179 D CA 1.257 55.258 54.000 0.001 0.000 0.915 179 D CB -0.347 40.491 40.800 0.064 0.000 0.896 179 D HN 0.644 nan 8.370 nan 0.000 0.523 180 Q N -1.317 118.478 119.800 -0.008 0.000 4.507 180 Q HA -0.289 4.052 4.340 0.000 0.000 0.239 180 Q C 0.322 176.344 176.000 0.036 0.000 2.364 180 Q CA 1.845 57.658 55.803 0.017 0.000 0.527 180 Q CB -3.120 25.639 28.738 0.035 0.000 0.428 180 Q HN 0.429 nan 8.270 nan 0.000 0.727 181 T N -0.148 114.422 114.554 0.026 0.000 2.791 181 T HA 0.458 4.808 4.350 0.000 0.000 0.323 181 T C 0.474 175.178 174.700 0.007 0.000 1.082 181 T CA 0.283 62.393 62.100 0.017 0.000 1.084 181 T CB 1.020 69.881 68.868 -0.013 0.000 0.992 181 T HN 0.486 nan 8.240 nan 0.000 0.547 182 C N 1.607 120.883 119.300 -0.040 0.000 2.529 182 C HA 0.879 5.339 4.460 0.000 0.000 0.329 182 C C -0.233 174.690 174.990 -0.111 0.000 1.194 182 C CA -0.594 58.400 59.018 -0.040 0.000 1.779 182 C CB 1.353 29.024 27.740 -0.114 0.000 2.322 182 C HN 0.916 nan 8.230 nan 0.000 0.500 183 V N 2.314 122.184 119.914 -0.073 0.000 3.048 183 V HA 0.527 4.647 4.120 0.000 0.000 0.303 183 V C -1.047 174.979 176.094 -0.112 0.000 1.214 183 V CA -0.496 61.629 62.300 -0.291 0.000 0.984 183 V CB 1.847 33.544 31.823 -0.211 0.000 1.054 183 V HN 0.721 nan 8.190 nan 0.000 0.430 184 L N 2.937 124.006 121.223 -0.258 0.000 2.325 184 L HA 0.896 5.236 4.340 0.000 0.000 0.278 184 L C -1.681 175.121 176.870 -0.114 0.000 1.023 184 L CA 0.170 54.998 54.840 -0.020 0.000 0.811 184 L CB 1.546 43.686 42.059 0.134 0.000 1.249 184 L HN 0.677 nan 8.230 nan 0.000 0.431 185 W N 2.158 123.401 121.300 -0.095 0.000 3.033 185 W HA 0.424 5.084 4.660 0.000 0.000 0.336 185 W C -1.102 175.375 176.519 -0.070 0.000 1.173 185 W CA -0.638 56.646 57.345 -0.101 0.000 1.185 185 W CB 1.287 30.676 29.460 -0.118 0.000 1.425 185 W HN 0.472 nan 8.180 nan 0.000 0.536 186 D N 0.448 120.940 120.400 0.152 0.000 2.274 186 D HA 0.344 4.984 4.640 0.000 0.000 0.239 186 D C 0.747 177.107 176.300 0.099 0.000 1.104 186 D CA -0.186 53.872 54.000 0.096 0.000 0.840 186 D CB 1.857 42.684 40.800 0.045 0.000 1.100 186 D HN 0.115 nan 8.370 nan 0.000 0.477 187 V N 2.859 122.808 119.914 0.059 0.000 2.261 187 V HA -0.205 3.915 4.120 0.000 0.000 0.246 187 V C 2.365 178.463 176.094 0.007 0.000 1.047 187 V CA 2.034 64.347 62.300 0.022 0.000 1.015 187 V CB -0.956 30.875 31.823 0.014 0.000 0.642 187 V HN 0.751 nan 8.190 nan 0.000 0.446 188 T N -1.259 113.304 114.554 0.014 0.000 2.737 188 T HA -0.224 4.126 4.350 0.000 0.000 0.265 188 T C 2.055 176.755 174.700 0.001 0.000 1.038 188 T CA 2.483 64.585 62.100 0.002 0.000 1.144 188 T CB -0.281 68.591 68.868 0.006 0.000 0.866 188 T HN 0.572 nan 8.240 nan 0.000 0.434 189 T N -0.930 113.633 114.554 0.015 0.000 2.896 189 T HA 0.211 4.562 4.350 0.000 0.000 0.263 189 T C 1.528 176.252 174.700 0.041 0.000 1.050 189 T CA 1.892 64.004 62.100 0.019 0.000 1.140 189 T CB -0.921 67.957 68.868 0.016 0.000 0.877 189 T HN 0.814 nan 8.240 nan 0.000 0.457 190 G N 1.475 110.325 108.800 0.083 0.000 2.143 190 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 190 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 190 G C -0.050 175.029 174.900 0.298 0.000 0.981 190 G CA 0.420 45.629 45.100 0.182 0.000 0.665 190 G HN 0.922 nan 8.290 nan 0.000 0.528 191 Q N -0.223 119.654 119.800 0.128 0.000 2.368 191 Q HA 0.594 4.934 4.340 0.000 0.000 0.237 191 Q C 0.056 175.958 176.000 -0.163 0.000 0.987 191 Q CA -0.608 55.185 55.803 -0.017 0.000 0.896 191 Q CB 1.099 29.800 28.738 -0.061 0.000 1.241 191 Q HN 0.356 nan 8.270 nan 0.000 0.485 192 R N 1.894 122.101 120.500 -0.489 0.000 2.220 192 R HA 0.178 4.518 4.340 0.000 0.000 0.340 192 R C 0.685 176.725 176.300 -0.432 0.000 1.076 192 R CA -0.089 55.534 56.100 -0.794 0.000 0.920 192 R CB 0.474 30.262 30.300 -0.853 0.000 1.062 192 R HN 0.793 nan 8.270 nan 0.000 0.469 193 I N 1.015 121.385 120.570 -0.333 0.000 2.233 193 I HA -0.133 4.037 4.170 0.000 0.000 0.243 193 I C 0.400 176.380 176.117 -0.228 0.000 1.093 193 I CA 1.304 62.482 61.300 -0.204 0.000 1.380 193 I CB 0.372 38.310 38.000 -0.104 0.000 1.067 193 I HN 0.413 nan 8.210 nan 0.000 0.413 194 S N -0.866 114.626 115.700 -0.346 0.000 2.565 194 S HA 0.565 5.035 4.470 0.000 0.000 0.269 194 S C -1.003 173.134 174.600 -0.772 0.000 1.153 194 S CA -0.813 57.131 58.200 -0.426 0.000 0.835 194 S CB 1.219 64.271 63.200 -0.247 0.000 1.122 194 S HN 0.103 nan 8.310 nan 0.000 0.462 195 I N 2.917 123.024 120.570 -0.772 0.000 2.569 195 I HA 0.530 4.701 4.170 0.000 0.000 0.296 195 I C -1.495 174.185 176.117 -0.728 0.000 1.028 195 I CA -0.701 60.144 61.300 -0.758 0.000 1.082 195 I CB 1.747 39.514 38.000 -0.388 0.000 1.264 195 I HN 0.494 nan 8.210 nan 0.000 0.429 196 F N 2.938 122.837 119.950 -0.085 0.000 2.493 196 F HA 0.720 5.247 4.527 0.000 0.000 0.329 196 F C 0.484 176.303 175.800 0.031 0.000 1.126 196 F CA -1.167 56.830 58.000 -0.005 0.000 0.937 196 F CB 2.012 40.879 39.000 -0.221 0.000 1.146 196 F HN 0.355 nan 8.300 nan 0.000 0.442 197 G N 1.167 110.166 108.800 0.331 0.000 2.733 197 G HA2 0.589 4.549 3.960 0.000 0.000 0.289 197 G HA3 0.589 4.549 3.960 0.000 0.000 0.289 197 G C -1.332 173.725 174.900 0.262 0.000 1.473 197 G CA -0.519 44.727 45.100 0.244 0.000 1.123 197 G HN 0.634 nan 8.290 nan 0.000 0.544 198 S N -0.027 115.838 115.700 0.275 0.000 2.705 198 S HA 0.616 5.086 4.470 0.000 0.000 0.280 198 S C -0.531 174.049 174.600 -0.034 0.000 1.174 198 S CA -0.801 57.437 58.200 0.063 0.000 0.823 198 S CB 1.487 64.632 63.200 -0.091 0.000 1.162 198 S HN 0.755 nan 8.310 nan 0.000 0.487 199 E N 0.718 120.827 120.200 -0.151 0.000 2.421 199 E HA 0.268 4.618 4.350 0.000 0.000 0.253 199 E C 0.774 177.282 176.600 -0.154 0.000 1.277 199 E CA -0.217 56.023 56.400 -0.266 0.000 0.968 199 E CB -0.154 29.468 29.700 -0.130 0.000 1.040 199 E HN 0.476 nan 8.360 nan 0.000 0.512 200 F N -1.197 118.761 119.950 0.013 0.000 2.069 200 F HA 0.015 4.542 4.527 0.000 0.000 0.298 200 F C -1.049 174.743 175.800 -0.012 0.000 1.113 200 F CA 0.165 58.172 58.000 0.012 0.000 1.214 200 F CB -2.671 36.333 39.000 0.007 0.000 0.978 200 F HN 0.259 nan 8.300 nan 0.000 0.474 201 P HA 0.330 nan 4.420 nan 0.000 0.280 201 P C 0.380 177.678 177.300 -0.003 0.000 1.272 201 P CA 0.223 63.321 63.100 -0.003 0.000 0.819 201 P CB 2.179 33.775 31.700 -0.174 0.000 1.122 202 S N -0.944 114.728 115.700 -0.046 0.000 4.147 202 S HA -0.103 4.367 4.470 0.000 0.000 0.626 202 S C 1.243 175.687 174.600 -0.260 0.000 1.879 202 S CA 0.711 58.828 58.200 -0.138 0.000 4.215 202 S CB -2.123 61.009 63.200 -0.112 0.000 0.205 202 S HN 0.842 nan 8.310 nan 0.000 0.482 203 G N 2.333 110.948 108.800 -0.308 0.000 2.190 203 G HA2 0.248 4.208 3.960 0.000 0.000 0.295 203 G HA3 0.248 4.208 3.960 0.000 0.000 0.295 203 G C -0.263 174.464 174.900 -0.287 0.000 1.507 203 G CA 0.855 45.708 45.100 -0.413 0.000 1.034 203 G HN 0.850 nan 8.290 nan 0.000 0.483 204 H N -1.524 117.774 119.070 0.381 0.000 2.658 204 H HA 0.352 4.908 4.556 0.000 0.000 0.337 204 H C 0.668 176.062 175.328 0.109 0.000 1.009 204 H CA -0.239 55.931 56.048 0.203 0.000 1.231 204 H CB 1.716 31.609 29.762 0.219 0.000 1.508 204 H HN 0.388 nan 8.280 nan 0.000 0.517 205 T N 1.644 116.271 114.554 0.122 0.000 2.985 205 T HA 0.229 4.579 4.350 0.000 0.000 0.266 205 T C 0.790 175.530 174.700 0.068 0.000 1.076 205 T CA 0.888 62.987 62.100 -0.002 0.000 1.135 205 T CB 0.130 68.891 68.868 -0.179 0.000 0.890 205 T HN 0.703 nan 8.240 nan 0.000 0.480 206 A N 0.458 123.346 122.820 0.115 0.000 2.414 206 A HA 0.652 4.972 4.320 0.000 0.000 0.278 206 A C -1.204 176.409 177.584 0.049 0.000 1.228 206 A CA -0.832 51.254 52.037 0.082 0.000 0.857 206 A CB 0.616 19.667 19.000 0.085 0.000 1.389 206 A HN 0.314 nan 8.150 nan 0.000 0.452 207 D N 0.466 120.879 120.400 0.021 0.000 2.458 207 D HA 0.355 4.995 4.640 0.000 0.000 0.243 207 D C -0.335 175.910 176.300 -0.092 0.000 1.146 207 D CA 0.372 54.354 54.000 -0.031 0.000 0.877 207 D CB 0.682 41.492 40.800 0.015 0.000 1.176 207 D HN 0.142 nan 8.370 nan 0.000 0.461 208 V N 3.997 123.840 119.914 -0.119 0.000 2.408 208 V HA 0.044 4.164 4.120 0.000 0.000 0.267 208 V C 1.311 177.329 176.094 -0.126 0.000 1.047 208 V CA -0.182 62.042 62.300 -0.127 0.000 0.937 208 V CB 0.899 32.703 31.823 -0.031 0.000 0.999 208 V HN 0.552 nan 8.190 nan 0.000 0.472 209 L N 3.242 124.411 121.223 -0.090 0.000 2.416 209 L HA 0.223 4.563 4.340 0.000 0.000 0.216 209 L C 1.015 177.879 176.870 -0.010 0.000 1.098 209 L CA 0.795 55.613 54.840 -0.036 0.000 0.840 209 L CB 0.558 42.634 42.059 0.028 0.000 0.981 209 L HN 0.716 nan 8.230 nan 0.000 0.462 210 S N -0.602 115.089 115.700 -0.014 0.000 2.625 210 S HA 0.715 5.185 4.470 0.000 0.000 0.271 210 S C -1.386 173.249 174.600 0.058 0.000 1.161 210 S CA -0.711 57.506 58.200 0.029 0.000 0.820 210 S CB 1.622 64.853 63.200 0.050 0.000 1.137 210 S HN 0.133 nan 8.310 nan 0.000 0.470 211 L N -0.143 121.148 121.223 0.113 0.000 2.568 211 L HA 0.983 5.323 4.340 0.000 0.000 0.257 211 L C -0.937 176.054 176.870 0.202 0.000 1.024 211 L CA -0.791 54.174 54.840 0.207 0.000 0.854 211 L CB 1.485 43.731 42.059 0.311 0.000 1.460 211 L HN 0.638 nan 8.230 nan 0.000 0.409 212 S N 0.635 116.501 115.700 0.278 0.000 2.533 212 S HA 0.653 5.123 4.470 0.000 0.000 0.271 212 S C -1.416 173.470 174.600 0.476 0.000 1.143 212 S CA -0.497 57.891 58.200 0.312 0.000 0.891 212 S CB 1.938 65.290 63.200 0.253 0.000 1.105 212 S HN 0.710 nan 8.310 nan 0.000 0.468 213 I N 4.615 125.432 120.570 0.411 0.000 2.395 213 I HA 0.358 4.528 4.170 0.000 0.000 0.289 213 I C 0.524 176.836 176.117 0.325 0.000 1.023 213 I CA -0.167 61.346 61.300 0.354 0.000 1.350 213 I CB 0.825 38.961 38.000 0.227 0.000 1.409 213 I HN 0.791 nan 8.210 nan 0.000 0.507 214 N N 4.181 122.935 118.700 0.090 0.000 2.444 214 N HA 0.141 4.881 4.740 0.000 0.000 0.255 214 N C -1.002 174.399 175.510 -0.182 0.000 1.255 214 N CA -0.179 52.593 53.050 -0.464 0.000 0.933 214 N CB 0.640 38.778 38.487 -0.580 0.000 1.143 214 N HN 0.612 nan 8.380 nan 0.000 0.453 215 S N 2.537 118.108 115.700 -0.215 0.000 2.520 215 S HA 0.529 5.000 4.470 0.000 0.000 0.324 215 S C -0.276 174.298 174.600 -0.042 0.000 1.069 215 S CA -0.524 57.657 58.200 -0.032 0.000 1.121 215 S CB 1.006 64.243 63.200 0.062 0.000 0.971 215 S HN 0.591 nan 8.310 nan 0.000 0.463 216 L N 2.652 123.866 121.223 -0.015 0.000 2.090 216 L HA 0.229 4.570 4.340 0.000 0.000 0.303 216 L C 0.263 177.138 176.870 0.009 0.000 0.548 216 L CA 0.049 54.886 54.840 -0.006 0.000 1.199 216 L CB -0.396 41.651 42.059 -0.020 0.000 1.680 216 L HN 0.424 nan 8.230 nan 0.000 0.334 217 N N 1.260 119.964 118.700 0.007 0.000 2.272 217 N HA -0.014 4.726 4.740 0.000 0.000 0.185 217 N C 0.717 176.243 175.510 0.026 0.000 1.014 217 N CA 1.366 54.426 53.050 0.018 0.000 0.870 217 N CB -0.322 38.174 38.487 0.015 0.000 0.975 217 N HN 0.790 nan 8.380 nan 0.000 0.433 218 A N 0.569 123.398 122.820 0.014 0.000 2.734 218 A HA -0.238 4.082 4.320 0.000 0.000 0.296 218 A C 0.866 178.479 177.584 0.048 0.000 1.474 218 A CA 0.919 52.972 52.037 0.027 0.000 0.735 218 A CB -2.455 16.580 19.000 0.059 0.000 1.062 218 A HN 0.575 nan 8.150 nan 0.000 0.463 219 N N -1.125 117.592 118.700 0.028 0.000 2.270 219 N HA 0.183 4.923 4.740 0.000 0.000 0.181 219 N C 0.701 176.251 175.510 0.067 0.000 1.016 219 N CA 1.497 54.571 53.050 0.041 0.000 0.870 219 N CB -0.022 38.477 38.487 0.020 0.000 0.979 219 N HN 0.767 nan 8.380 nan 0.000 0.431 220 M N -0.677 118.963 119.600 0.066 0.000 2.727 220 M HA 0.425 4.905 4.480 0.000 0.000 0.300 220 M C -1.320 175.106 176.300 0.211 0.000 1.246 220 M CA -1.061 54.298 55.300 0.097 0.000 0.835 220 M CB 2.197 34.805 32.600 0.014 0.000 1.755 220 M HN -0.061 nan 8.290 nan 0.000 0.473 221 F N -0.590 119.418 119.950 0.096 0.000 2.599 221 F HA 0.902 5.429 4.527 0.000 0.000 0.311 221 F C -1.686 174.282 175.800 0.281 0.000 1.076 221 F CA -1.171 56.933 58.000 0.173 0.000 0.937 221 F CB 0.982 40.049 39.000 0.112 0.000 1.282 221 F HN 0.546 nan 8.300 nan 0.000 0.460 222 I N 2.379 123.193 120.570 0.408 0.000 2.562 222 I HA 0.686 4.857 4.170 0.000 0.000 0.301 222 I C -0.654 175.598 176.117 0.224 0.000 1.003 222 I CA -0.476 60.908 61.300 0.140 0.000 1.127 222 I CB 1.983 39.892 38.000 -0.152 0.000 1.304 222 I HN 0.957 nan 8.210 nan 0.000 0.446 223 S N 4.119 119.964 115.700 0.242 0.000 2.638 223 S HA 0.931 5.401 4.470 0.000 0.000 0.302 223 S C -0.488 174.308 174.600 0.327 0.000 1.096 223 S CA -0.739 57.708 58.200 0.411 0.000 0.953 223 S CB 1.863 65.454 63.200 0.652 0.000 1.107 223 S HN 0.875 nan 8.310 nan 0.000 0.503 224 G N -0.321 108.544 108.800 0.108 0.000 2.662 224 G HA2 0.655 4.615 3.960 0.000 0.000 0.302 224 G HA3 0.655 4.615 3.960 0.000 0.000 0.302 224 G C -0.797 173.909 174.900 -0.323 0.000 1.389 224 G CA -0.281 44.787 45.100 -0.053 0.000 0.998 224 G HN 1.193 nan 8.290 nan 0.000 0.502 225 S N -0.280 115.156 115.700 -0.440 0.000 2.819 225 S HA 0.301 4.771 4.470 0.000 0.000 0.299 225 S C 1.172 175.702 174.600 -0.117 0.000 1.192 225 S CA 0.268 58.246 58.200 -0.369 0.000 0.847 225 S CB 0.957 63.741 63.200 -0.693 0.000 1.224 225 S HN 1.296 nan 8.310 nan 0.000 0.537 226 C N 1.067 120.337 119.300 -0.050 0.000 2.432 226 C HA 0.104 4.564 4.460 0.000 0.000 0.282 226 C C 1.427 176.456 174.990 0.065 0.000 1.388 226 C CA 1.619 60.650 59.018 0.021 0.000 1.777 226 C CB -2.216 25.546 27.740 0.036 0.000 1.882 226 C HN 0.862 nan 8.230 nan 0.000 0.520 227 D N -0.470 119.989 120.400 0.098 0.000 2.363 227 D HA 0.057 4.697 4.640 0.000 0.000 0.226 227 D C 1.165 177.544 176.300 0.132 0.000 1.020 227 D CA 0.952 55.037 54.000 0.142 0.000 0.892 227 D CB -0.653 40.275 40.800 0.213 0.000 0.900 227 D HN 0.385 nan 8.370 nan 0.000 0.531 228 T N -1.426 113.196 114.554 0.113 0.000 4.466 228 T HA -0.214 4.136 4.350 0.000 0.000 0.322 228 T C -0.209 174.586 174.700 0.158 0.000 0.836 228 T CA 1.167 63.339 62.100 0.120 0.000 2.023 228 T CB -1.859 67.087 68.868 0.130 0.000 1.915 228 T HN 0.489 nan 8.240 nan 0.000 0.947 229 T N 0.417 115.073 114.554 0.171 0.000 2.907 229 T HA 0.693 5.043 4.350 0.000 0.000 0.292 229 T C -0.496 174.318 174.700 0.191 0.000 1.043 229 T CA -0.192 62.016 62.100 0.180 0.000 1.003 229 T CB 1.484 70.455 68.868 0.172 0.000 1.084 229 T HN 0.400 nan 8.240 nan 0.000 0.483 230 V N 3.967 123.940 119.914 0.098 0.000 2.334 230 V HA 0.776 4.896 4.120 0.000 0.000 0.281 230 V C -0.170 175.894 176.094 -0.049 0.000 1.016 230 V CA -0.960 61.365 62.300 0.043 0.000 0.832 230 V CB 0.650 32.519 31.823 0.077 0.000 0.999 230 V HN 0.821 nan 8.190 nan 0.000 0.439 231 R N 4.225 124.673 120.500 -0.087 0.000 2.514 231 R HA 0.664 5.004 4.340 0.000 0.000 0.296 231 R C -1.699 174.439 176.300 -0.270 0.000 1.012 231 R CA -0.562 55.364 56.100 -0.289 0.000 0.897 231 R CB 1.605 31.605 30.300 -0.502 0.000 1.184 231 R HN 0.733 nan 8.270 nan 0.000 0.440 232 L N 4.907 125.950 121.223 -0.299 0.000 2.292 232 L HA 0.629 4.969 4.340 0.000 0.000 0.284 232 L C -1.379 175.255 176.870 -0.393 0.000 1.065 232 L CA 0.109 54.815 54.840 -0.223 0.000 0.806 232 L CB 0.611 42.636 42.059 -0.056 0.000 1.175 232 L HN 0.651 nan 8.230 nan 0.000 0.431 233 W N 3.723 124.631 121.300 -0.654 0.000 2.702 233 W HA 0.326 4.986 4.660 0.000 0.000 0.331 233 W C -0.291 175.960 176.519 -0.446 0.000 1.049 233 W CA -0.639 56.327 57.345 -0.632 0.000 1.230 233 W CB 1.179 30.052 29.460 -0.978 0.000 1.408 233 W HN 0.406 nan 8.180 nan 0.000 0.492 234 D N 4.127 124.488 120.400 -0.065 0.000 2.422 234 D HA -0.001 4.639 4.640 0.000 0.000 0.227 234 D C 1.044 177.330 176.300 -0.024 0.000 1.190 234 D CA 0.123 54.102 54.000 -0.036 0.000 0.905 234 D CB 0.941 41.722 40.800 -0.030 0.000 1.034 234 D HN 0.346 nan 8.370 nan 0.000 0.507 235 L N 4.567 125.802 121.223 0.020 0.000 2.093 235 L HA -0.092 4.248 4.340 0.000 0.000 0.208 235 L C 2.240 179.139 176.870 0.047 0.000 1.085 235 L CA 1.203 56.053 54.840 0.016 0.000 0.755 235 L CB -0.380 41.763 42.059 0.140 0.000 0.904 235 L HN 0.463 nan 8.230 nan 0.000 0.435 236 R N -0.676 119.856 120.500 0.053 0.000 2.092 236 R HA -0.151 4.189 4.340 0.000 0.000 0.231 236 R C 1.483 177.815 176.300 0.054 0.000 1.119 236 R CA 1.311 57.444 56.100 0.055 0.000 0.970 236 R CB 0.103 30.428 30.300 0.042 0.000 0.864 236 R HN 0.334 nan 8.270 nan 0.000 0.440 237 I N -1.987 118.611 120.570 0.046 0.000 5.097 237 I HA 0.017 4.187 4.170 0.000 0.000 0.154 237 I C 1.635 177.790 176.117 0.064 0.000 0.739 237 I CA 0.249 61.577 61.300 0.046 0.000 2.375 237 I CB 0.374 38.391 38.000 0.029 0.000 1.300 237 I HN -0.187 nan 8.210 nan 0.000 0.462 238 T N 0.613 115.199 114.554 0.055 0.000 3.025 238 T HA -0.080 4.270 4.350 0.000 0.000 0.270 238 T C 0.922 175.685 174.700 0.103 0.000 1.126 238 T CA 1.585 63.726 62.100 0.068 0.000 1.105 238 T CB -0.768 68.126 68.868 0.044 0.000 0.884 238 T HN 0.951 nan 8.240 nan 0.000 0.522 239 S N 0.588 116.343 115.700 0.091 0.000 3.698 239 S HA -0.248 4.223 4.470 0.000 0.000 0.338 239 S C 0.041 174.724 174.600 0.138 0.000 1.089 239 S CA 0.915 59.185 58.200 0.118 0.000 0.991 239 S CB -2.707 60.629 63.200 0.226 0.000 0.909 239 S HN 0.983 nan 8.310 nan 0.000 0.485 240 R N 0.450 120.976 120.500 0.043 0.000 2.357 240 R HA 0.619 4.959 4.340 0.000 0.000 0.330 240 R C 0.636 176.869 176.300 -0.111 0.000 1.102 240 R CA 0.092 56.177 56.100 -0.025 0.000 0.974 240 R CB -0.029 30.242 30.300 -0.047 0.000 1.002 240 R HN 1.166 nan 8.270 nan 0.000 0.463 241 A N 4.193 126.884 122.820 -0.215 0.000 2.538 241 A HA -0.032 4.288 4.320 0.000 0.000 0.280 241 A C 1.283 178.564 177.584 -0.505 0.000 0.987 241 A CA 0.480 52.129 52.037 -0.646 0.000 0.992 241 A CB -0.172 17.966 19.000 -1.437 0.000 0.841 241 A HN 0.779 nan 8.150 nan 0.000 0.478 242 V N 2.481 122.171 119.914 -0.373 0.000 2.374 242 V HA 0.143 4.263 4.120 0.000 0.000 0.241 242 V C 0.985 176.946 176.094 -0.221 0.000 1.034 242 V CA 1.345 63.512 62.300 -0.222 0.000 1.037 242 V CB -0.964 30.784 31.823 -0.126 0.000 0.682 242 V HN 0.985 nan 8.190 nan 0.000 0.463 243 R N -0.202 120.151 120.500 -0.246 0.000 2.604 243 R HA 0.694 5.034 4.340 0.000 0.000 0.281 243 R C -1.361 174.718 176.300 -0.368 0.000 1.020 243 R CA -0.255 55.699 56.100 -0.243 0.000 0.899 243 R CB 1.908 32.169 30.300 -0.065 0.000 1.205 243 R HN 0.129 nan 8.270 nan 0.000 0.450 244 T N 1.901 116.080 114.554 -0.625 0.000 2.900 244 T HA 0.656 5.006 4.350 0.000 0.000 0.295 244 T C -1.800 172.163 174.700 -1.229 0.000 1.044 244 T CA -0.454 61.254 62.100 -0.654 0.000 0.995 244 T CB 0.995 69.629 68.868 -0.389 0.000 1.072 244 T HN 0.478 nan 8.240 nan 0.000 0.473 245 Y N 2.682 122.923 120.300 -0.098 0.000 2.421 245 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 245 Y C 0.073 175.834 175.900 -0.231 0.000 0.996 245 Y CA -1.008 56.954 58.100 -0.230 0.000 1.046 245 Y CB 1.486 39.847 38.460 -0.165 0.000 1.226 245 Y HN 0.817 nan 8.280 nan 0.000 0.445 246 H N -0.946 118.081 119.070 -0.072 0.000 2.535 246 H HA 0.459 5.015 4.556 0.000 0.000 0.232 246 H C 0.765 176.089 175.328 -0.008 0.000 1.405 246 H CA -0.705 55.326 56.048 -0.029 0.000 1.224 246 H CB 0.296 30.056 29.762 -0.003 0.000 1.763 246 H HN 0.801 nan 8.280 nan 0.000 0.529 247 G N -0.422 108.320 108.800 -0.095 0.000 2.464 247 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 247 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 247 G C 0.472 175.345 174.900 -0.044 0.000 1.138 247 G CA -0.147 44.955 45.100 0.004 0.000 0.793 247 G HN 0.469 nan 8.290 nan 0.000 0.539 248 H N 0.445 119.556 119.070 0.067 0.000 2.790 248 H HA 0.122 4.678 4.556 0.000 0.000 0.358 248 H C 0.969 176.344 175.328 0.077 0.000 1.103 248 H CA 0.394 56.490 56.048 0.079 0.000 1.426 248 H CB 1.362 31.159 29.762 0.059 0.000 1.424 248 H HN 0.216 nan 8.280 nan 0.000 0.599 249 E N 1.730 122.026 120.200 0.159 0.000 2.152 249 E HA 0.043 4.393 4.350 0.000 0.000 0.192 249 E C 1.234 177.909 176.600 0.125 0.000 0.983 249 E CA 0.936 57.408 56.400 0.119 0.000 0.818 249 E CB 0.360 30.109 29.700 0.081 0.000 0.758 249 E HN 0.736 nan 8.360 nan 0.000 0.467 250 G N -0.711 108.178 108.800 0.148 0.000 3.105 250 G HA2 0.224 4.184 3.960 0.000 0.000 0.277 250 G HA3 0.224 4.184 3.960 0.000 0.000 0.277 250 G C -1.121 173.818 174.900 0.065 0.000 1.375 250 G CA -0.758 44.400 45.100 0.096 0.000 0.962 250 G HN -0.175 nan 8.290 nan 0.000 0.541 251 D N 0.096 120.518 120.400 0.037 0.000 2.455 251 D HA 0.020 4.661 4.640 0.000 0.000 0.241 251 D C -0.027 176.244 176.300 -0.048 0.000 1.138 251 D CA 0.449 54.454 54.000 0.009 0.000 0.877 251 D CB 1.855 42.665 40.800 0.016 0.000 1.187 251 D HN 0.275 nan 8.370 nan 0.000 0.451 252 I N 2.761 123.285 120.570 -0.078 0.000 2.276 252 I HA 0.036 4.206 4.170 0.000 0.000 0.290 252 I C 0.712 176.783 176.117 -0.078 0.000 1.109 252 I CA -0.388 60.814 61.300 -0.164 0.000 1.229 252 I CB 0.002 37.852 38.000 -0.250 0.000 1.452 252 I HN 0.086 nan 8.210 nan 0.000 0.497 253 N N 3.916 122.593 118.700 -0.038 0.000 2.575 253 N HA 0.014 4.754 4.740 0.000 0.000 0.192 253 N C -0.277 175.248 175.510 0.025 0.000 1.200 253 N CA 0.342 53.400 53.050 0.013 0.000 0.897 253 N CB 0.097 38.611 38.487 0.045 0.000 0.990 253 N HN 0.680 nan 8.380 nan 0.000 0.449 254 S N -1.534 114.169 115.700 0.006 0.000 2.611 254 S HA 0.566 5.036 4.470 0.000 0.000 0.270 254 S C -2.143 172.485 174.600 0.046 0.000 1.131 254 S CA -0.423 57.800 58.200 0.039 0.000 0.826 254 S CB 0.424 63.660 63.200 0.061 0.000 1.095 254 S HN 0.138 nan 8.310 nan 0.000 0.461 255 V N 0.380 120.340 119.914 0.076 0.000 2.839 255 V HA 0.846 4.966 4.120 0.000 0.000 0.284 255 V C -1.311 174.843 176.094 0.100 0.000 1.397 255 V CA -0.750 61.599 62.300 0.083 0.000 0.938 255 V CB 0.946 32.773 31.823 0.006 0.000 1.112 255 V HN 1.034 nan 8.190 nan 0.000 0.443 256 K N 3.723 124.221 120.400 0.164 0.000 2.513 256 K HA 0.781 5.101 4.320 0.000 0.000 0.251 256 K C -1.576 175.218 176.600 0.322 0.000 0.939 256 K CA -0.559 55.880 56.287 0.253 0.000 0.793 256 K CB 1.845 34.515 32.500 0.283 0.000 1.241 256 K HN 0.549 nan 8.250 nan 0.000 0.431 257 F N 3.196 123.401 119.950 0.425 0.000 2.418 257 F HA 0.366 4.893 4.527 0.000 0.000 0.341 257 F C 0.416 176.368 175.800 0.254 0.000 1.120 257 F CA -0.144 58.074 58.000 0.363 0.000 1.232 257 F CB 0.462 39.624 39.000 0.269 0.000 1.175 257 F HN 0.430 nan 8.300 nan 0.000 0.569 258 F N 4.406 124.403 119.950 0.079 0.000 2.459 258 F HA 0.195 4.722 4.527 0.000 0.000 0.346 258 F C -1.191 174.610 175.800 0.000 0.000 1.128 258 F CA -1.696 56.096 58.000 -0.347 0.000 1.268 258 F CB 0.538 39.341 39.000 -0.328 0.000 1.161 258 F HN 0.342 nan 8.300 nan 0.000 0.583 259 P HA -0.171 nan 4.420 nan 0.000 0.217 259 P C 0.875 178.266 177.300 0.151 0.000 1.148 259 P CA 1.460 64.637 63.100 0.128 0.000 0.828 259 P CB 0.179 31.918 31.700 0.064 0.000 0.783 260 D N -1.370 119.163 120.400 0.222 0.000 2.144 260 D HA -0.050 4.590 4.640 0.000 0.000 0.199 260 D C 1.879 178.248 176.300 0.114 0.000 0.984 260 D CA 1.870 55.969 54.000 0.164 0.000 0.834 260 D CB -0.761 40.134 40.800 0.159 0.000 0.955 260 D HN 0.261 nan 8.370 nan 0.000 0.465 261 G N 0.001 108.902 108.800 0.168 0.000 2.194 261 G HA2 -0.334 3.626 3.960 0.000 0.000 0.236 261 G HA3 -0.334 3.626 3.960 0.000 0.000 0.236 261 G C 1.057 176.023 174.900 0.110 0.000 0.987 261 G CA 0.422 45.576 45.100 0.091 0.000 0.635 261 G HN 0.369 nan 8.290 nan 0.000 0.520 262 Q N -0.361 119.461 119.800 0.036 0.000 2.172 262 Q HA 0.113 4.453 4.340 0.000 0.000 0.200 262 Q C 1.528 177.486 176.000 -0.070 0.000 0.964 262 Q CA 1.044 56.809 55.803 -0.064 0.000 0.855 262 Q CB 0.152 28.763 28.738 -0.212 0.000 0.918 262 Q HN 0.615 nan 8.270 nan 0.000 0.444 263 R N -0.826 119.592 120.500 -0.137 0.000 2.930 263 R HA 0.544 4.884 4.340 0.000 0.000 0.257 263 R C -1.078 175.332 176.300 0.183 0.000 1.107 263 R CA -0.642 55.321 56.100 -0.229 0.000 0.999 263 R CB 1.219 31.113 30.300 -0.676 0.000 1.209 263 R HN -0.037 nan 8.270 nan 0.000 0.486 264 F N -2.204 117.784 119.950 0.062 0.000 2.626 264 F HA 0.843 5.370 4.527 0.000 0.000 0.311 264 F C -0.215 175.752 175.800 0.278 0.000 1.088 264 F CA -1.385 56.633 58.000 0.029 0.000 0.949 264 F CB 1.581 40.251 39.000 -0.549 0.000 1.322 264 F HN 0.503 nan 8.300 nan 0.000 0.461 265 G N 0.030 109.218 108.800 0.647 0.000 2.416 265 G HA2 0.588 4.548 3.960 0.000 0.000 0.329 265 G HA3 0.588 4.548 3.960 0.000 0.000 0.329 265 G C -1.435 173.709 174.900 0.408 0.000 1.173 265 G CA -0.949 44.487 45.100 0.559 0.000 0.929 265 G HN 0.942 nan 8.290 nan 0.000 0.475 266 T N -0.893 113.873 114.554 0.352 0.000 2.847 266 T HA 0.662 5.013 4.350 0.000 0.000 0.291 266 T C 0.087 174.911 174.700 0.206 0.000 0.998 266 T CA -0.594 61.682 62.100 0.293 0.000 0.967 266 T CB 1.757 70.884 68.868 0.432 0.000 0.954 266 T HN 0.795 nan 8.240 nan 0.000 0.441 267 G N 1.703 110.572 108.800 0.116 0.000 2.372 267 G HA2 0.590 4.550 3.960 0.000 0.000 0.323 267 G HA3 0.590 4.550 3.960 0.000 0.000 0.323 267 G C -0.710 174.192 174.900 0.002 0.000 1.152 267 G CA -0.619 44.533 45.100 0.088 0.000 0.906 267 G HN 0.748 nan 8.290 nan 0.000 0.460 268 S N 0.661 116.349 115.700 -0.020 0.000 2.677 268 S HA 0.337 4.807 4.470 0.000 0.000 0.304 268 S C 0.297 174.910 174.600 0.022 0.000 1.108 268 S CA -0.572 57.586 58.200 -0.070 0.000 0.944 268 S CB 2.046 65.141 63.200 -0.175 0.000 1.127 268 S HN 0.551 nan 8.310 nan 0.000 0.511 269 D N 1.327 121.743 120.400 0.026 0.000 2.219 269 D HA -0.026 4.614 4.640 0.000 0.000 0.205 269 D C 0.025 176.355 176.300 0.050 0.000 0.970 269 D CA 0.781 54.808 54.000 0.045 0.000 0.851 269 D CB -0.327 40.504 40.800 0.052 0.000 0.943 269 D HN 0.700 nan 8.370 nan 0.000 0.488 270 D N -0.741 119.700 120.400 0.069 0.000 2.434 270 D HA 0.168 4.808 4.640 0.000 0.000 0.252 270 D C 1.534 177.876 176.300 0.070 0.000 1.185 270 D CA -0.048 54.002 54.000 0.083 0.000 0.886 270 D CB 0.763 41.641 40.800 0.130 0.000 1.148 270 D HN 0.022 nan 8.370 nan 0.000 0.483 271 G N 3.161 111.982 108.800 0.035 0.000 4.161 271 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 271 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 271 G C 0.656 175.543 174.900 -0.022 0.000 1.087 271 G CA 1.233 46.333 45.100 -0.000 0.000 0.626 271 G HN 0.853 nan 8.290 nan 0.000 0.747 272 T N -3.772 110.788 114.554 0.010 0.000 2.942 272 T HA 0.599 4.949 4.350 0.000 0.000 0.289 272 T C -0.414 174.318 174.700 0.054 0.000 1.044 272 T CA -1.008 61.094 62.100 0.003 0.000 1.023 272 T CB 2.292 71.160 68.868 0.000 0.000 1.123 272 T HN 0.050 nan 8.240 nan 0.000 0.512 273 C N 1.145 120.465 119.300 0.033 0.000 2.493 273 C HA 0.864 5.324 4.460 0.000 0.000 0.326 273 C C 0.178 175.263 174.990 0.159 0.000 1.200 273 C CA -0.895 58.200 59.018 0.128 0.000 1.739 273 C CB 1.020 28.802 27.740 0.071 0.000 2.300 273 C HN 0.977 nan 8.230 nan 0.000 0.500 274 R N 1.091 121.744 120.500 0.254 0.000 2.771 274 R HA 0.788 5.128 4.340 0.000 0.000 0.274 274 R C -1.772 174.593 176.300 0.108 0.000 0.987 274 R CA -0.819 55.327 56.100 0.077 0.000 0.908 274 R CB 1.666 32.023 30.300 0.094 0.000 1.213 274 R HN 0.440 nan 8.270 nan 0.000 0.468 275 L N 1.745 122.813 121.223 -0.258 0.000 2.362 275 L HA 0.561 4.901 4.340 0.000 0.000 0.275 275 L C -1.623 174.909 176.870 -0.565 0.000 0.998 275 L CA -0.315 54.409 54.840 -0.192 0.000 0.820 275 L CB 1.365 43.291 42.059 -0.222 0.000 1.270 275 L HN 0.470 nan 8.230 nan 0.000 0.415 276 F N 2.838 122.429 119.950 -0.598 0.000 2.482 276 F HA 0.372 4.899 4.527 0.000 0.000 0.331 276 F C 0.054 175.181 175.800 -1.121 0.000 1.115 276 F CA -0.643 56.838 58.000 -0.864 0.000 0.955 276 F CB 1.669 40.182 39.000 -0.813 0.000 1.136 276 F HN 0.386 nan 8.300 nan 0.000 0.452 277 D N 4.497 124.514 120.400 -0.638 0.000 2.317 277 D HA 0.134 4.774 4.640 0.000 0.000 0.234 277 D C 0.746 176.833 176.300 -0.355 0.000 1.112 277 D CA -0.041 53.691 54.000 -0.448 0.000 0.840 277 D CB 1.295 41.892 40.800 -0.338 0.000 1.078 277 D HN 0.653 nan 8.370 nan 0.000 0.486 278 M N 3.958 123.520 119.600 -0.064 0.000 2.132 278 M HA -0.118 4.362 4.480 0.000 0.000 0.263 278 M C 1.845 178.216 176.300 0.118 0.000 1.065 278 M CA 1.235 56.665 55.300 0.216 0.000 1.122 278 M CB 0.298 33.217 32.600 0.531 0.000 1.365 278 M HN 0.320 nan 8.290 nan 0.000 0.411 279 R N -1.366 119.162 120.500 0.046 0.000 2.062 279 R HA -0.133 4.207 4.340 0.000 0.000 0.231 279 R C 2.248 178.554 176.300 0.010 0.000 1.136 279 R CA 1.977 58.094 56.100 0.027 0.000 0.948 279 R CB -0.957 29.334 30.300 -0.014 0.000 0.845 279 R HN 0.334 nan 8.270 nan 0.000 0.430 280 T N -0.939 113.593 114.554 -0.037 0.000 2.857 280 T HA 0.020 4.370 4.350 0.000 0.000 0.266 280 T C 0.989 175.697 174.700 0.014 0.000 1.048 280 T CA 1.327 63.411 62.100 -0.026 0.000 1.139 280 T CB -0.271 68.565 68.868 -0.053 0.000 0.874 280 T HN 0.615 nan 8.240 nan 0.000 0.455 281 G N 1.566 110.340 108.800 -0.043 0.000 2.291 281 G HA2 -0.182 3.778 3.960 0.000 0.000 0.271 281 G HA3 -0.182 3.778 3.960 0.000 0.000 0.271 281 G C -0.102 174.868 174.900 0.118 0.000 1.099 281 G CA 0.488 45.593 45.100 0.008 0.000 0.919 281 G HN 0.896 nan 8.290 nan 0.000 0.496 282 H N -1.374 117.586 119.070 -0.182 0.000 2.981 282 H HA 0.507 5.063 4.556 0.000 0.000 0.327 282 H C -0.597 174.547 175.328 -0.307 0.000 1.342 282 H CA -0.581 55.410 56.048 -0.094 0.000 1.123 282 H CB 1.407 31.141 29.762 -0.047 0.000 1.851 282 H HN 0.221 nan 8.280 nan 0.000 0.531 283 Q N 2.494 121.644 119.800 -1.082 0.000 2.296 283 Q HA 0.082 4.422 4.340 0.000 0.000 0.263 283 Q C -0.040 175.315 176.000 -1.075 0.000 1.026 283 Q CA -0.284 54.649 55.803 -1.451 0.000 0.912 283 Q CB 0.964 28.924 28.738 -1.296 0.000 1.198 283 Q HN 0.553 nan 8.270 nan 0.000 0.407 284 L N 3.687 124.447 121.223 -0.771 0.000 2.162 284 L HA 0.098 4.439 4.340 0.000 0.000 0.205 284 L C -0.190 176.411 176.870 -0.449 0.000 1.086 284 L CA 1.438 56.022 54.840 -0.427 0.000 0.778 284 L CB 0.409 42.242 42.059 -0.377 0.000 0.928 284 L HN 0.631 nan 8.230 nan 0.000 0.446 285 Q N -1.129 118.293 119.800 -0.629 0.000 2.435 285 Q HA 0.436 4.776 4.340 0.000 0.000 0.282 285 Q C -1.653 173.868 176.000 -0.798 0.000 1.020 285 Q CA -0.416 54.994 55.803 -0.654 0.000 0.820 285 Q CB 2.472 30.804 28.738 -0.676 0.000 1.436 285 Q HN -0.164 nan 8.270 nan 0.000 0.395 286 V N 1.948 121.412 119.914 -0.750 0.000 2.588 286 V HA 0.563 4.683 4.120 0.000 0.000 0.304 286 V C -1.872 173.826 176.094 -0.659 0.000 1.042 286 V CA -0.419 61.499 62.300 -0.636 0.000 0.877 286 V CB 1.266 32.846 31.823 -0.404 0.000 0.996 286 V HN 0.641 nan 8.190 nan 0.000 0.425 287 Y N 6.371 126.406 120.300 -0.442 0.000 2.417 287 Y HA 0.598 5.148 4.550 0.000 0.000 0.336 287 Y C 0.461 176.062 175.900 -0.498 0.000 0.961 287 Y CA -0.576 57.056 58.100 -0.781 0.000 1.215 287 Y CB 0.994 38.740 38.460 -1.190 0.000 1.120 287 Y HN 0.738 nan 8.280 nan 0.000 0.499 288 N N 1.000 119.630 118.700 -0.116 0.000 2.710 288 N HA 0.708 5.448 4.740 0.000 0.000 0.257 288 N C -1.383 174.199 175.510 0.121 0.000 1.327 288 N CA -0.665 52.378 53.050 -0.012 0.000 0.861 288 N CB 1.383 39.840 38.487 -0.050 0.000 1.532 288 N HN 0.663 nan 8.380 nan 0.000 0.499 289 R N 0.644 121.175 120.500 0.052 0.000 2.312 289 R HA 0.511 4.851 4.340 0.000 0.000 0.310 289 R C 0.570 176.862 176.300 -0.013 0.000 1.064 289 R CA 0.366 56.471 56.100 0.008 0.000 0.983 289 R CB -0.341 nan 30.300 nan 0.000 1.139 289 R HN 0.840 nan 8.270 nan 0.000 0.536 290 E N 1.746 121.943 120.200 -0.005 0.000 2.076 290 E HA 0.208 4.558 4.350 0.000 0.000 0.190 290 E C 0.361 176.951 176.600 -0.016 0.000 0.979 290 E CA 1.144 57.536 56.400 -0.012 0.000 0.807 290 E CB -1.505 nan 29.700 nan 0.000 0.761 290 E HN 0.984 nan 8.360 nan 0.000 0.454 291 P HA 0.468 nan 4.420 nan 0.000 0.271 291 P C 0.696 177.987 177.300 -0.014 0.000 1.218 291 P CA 0.871 63.961 63.100 -0.016 0.000 0.780 291 P CB 0.364 nan 31.700 nan 0.000 0.901 292 D N 0.557 120.952 120.400 -0.008 0.000 2.117 292 D HA -0.068 4.572 4.640 0.000 0.000 0.198 292 D C 2.293 178.593 176.300 -0.001 0.000 0.982 292 D CA 2.184 56.182 54.000 -0.004 0.000 0.828 292 D CB -0.633 nan 40.800 nan 0.000 0.967 292 D HN 0.712 nan 8.370 nan 0.000 0.464 293 R N -0.142 120.357 120.500 -0.001 0.000 2.091 293 R HA 0.062 4.402 4.340 0.000 0.000 0.238 293 R C 2.017 178.320 176.300 0.005 0.000 1.136 293 R CA 1.824 57.926 56.100 0.003 0.000 0.959 293 R CB -2.067 nan 30.300 nan 0.000 0.856 293 R HN 0.907 nan 8.270 nan 0.000 0.437 294 N N 1.446 120.144 118.700 -0.004 0.000 2.895 294 N HA 0.439 5.179 4.740 0.000 0.000 0.277 294 N C -0.238 175.267 175.510 -0.007 0.000 1.185 294 N CA 0.497 53.543 53.050 -0.008 0.000 1.106 294 N CB -0.852 nan 38.487 nan 0.000 1.422 294 N HN 1.002 nan 8.380 nan 0.000 0.521 295 D N -1.324 119.084 120.400 0.013 0.000 2.457 295 D HA 0.771 5.411 4.640 0.000 0.000 0.240 295 D C 0.254 176.581 176.300 0.045 0.000 1.041 295 D CA 0.262 54.272 54.000 0.018 0.000 0.861 295 D CB 0.769 nan 40.800 nan 0.000 1.394 295 D HN 0.947 nan 8.370 nan 0.000 0.473 296 N N -1.376 117.356 118.700 0.054 0.000 2.906 296 N HA 0.721 5.461 4.740 0.000 0.000 0.327 296 N C 1.470 177.011 175.510 0.052 0.000 1.344 296 N CA 0.691 53.788 53.050 0.077 0.000 0.823 296 N CB -0.161 nan 38.487 nan 0.000 1.351 296 N HN 0.952 nan 8.380 nan 0.000 0.604 297 E N -1.377 118.855 120.200 0.054 0.000 2.051 297 E HA 0.368 4.718 4.350 0.000 0.000 0.192 297 E C 1.235 177.855 176.600 0.033 0.000 0.991 297 E CA 1.996 58.421 56.400 0.041 0.000 0.799 297 E CB -1.249 nan 29.700 nan 0.000 0.748 297 E HN 1.789 nan 8.360 nan 0.000 0.449 298 L N -1.463 119.781 121.223 0.035 0.000 2.342 298 L HA 0.921 5.261 4.340 0.000 0.000 0.271 298 L C -1.633 175.244 176.870 0.011 0.000 1.008 298 L CA -1.601 53.253 54.840 0.023 0.000 0.818 298 L CB 1.268 nan 42.059 nan 0.000 1.296 298 L HN 0.376 nan 8.230 nan 0.000 0.427 299 P HA 0.640 nan 4.420 nan 0.000 0.276 299 P C 0.172 177.408 177.300 -0.106 0.000 1.252 299 P CA 0.074 63.145 63.100 -0.049 0.000 0.802 299 P CB 0.566 nan 31.700 nan 0.000 1.035 300 I N -1.413 119.003 120.570 -0.255 0.000 2.813 300 I HA 0.404 4.574 4.170 0.000 0.000 0.287 300 I C 0.141 176.119 176.117 -0.232 0.000 1.196 300 I CA 0.163 61.142 61.300 -0.534 0.000 1.421 300 I CB 0.069 37.470 38.000 -0.998 0.000 1.365 300 I HN 0.247 nan 8.210 nan 0.000 0.591 301 V N 2.411 122.298 119.914 -0.044 0.000 5.000 301 V HA 0.113 4.233 4.120 0.000 0.000 0.311 301 V C 1.179 177.393 176.094 0.201 0.000 1.608 301 V CA 0.146 62.503 62.300 0.094 0.000 0.814 301 V CB 0.583 32.464 31.823 0.096 0.000 1.241 301 V HN 0.876 nan 8.190 nan 0.000 0.451 302 T N 1.117 115.765 114.554 0.156 0.000 2.759 302 T HA -0.042 4.308 4.350 0.000 0.000 0.269 302 T C 0.554 175.317 174.700 0.106 0.000 1.042 302 T CA 1.900 64.066 62.100 0.110 0.000 1.140 302 T CB -0.290 68.631 68.868 0.089 0.000 0.864 302 T HN 0.986 nan 8.240 nan 0.000 0.455 303 S N -0.293 115.473 115.700 0.110 0.000 2.588 303 S HA 0.704 5.174 4.470 0.000 0.000 0.275 303 S C -0.997 173.624 174.600 0.036 0.000 1.130 303 S CA -0.668 57.573 58.200 0.068 0.000 0.855 303 S CB 2.269 65.504 63.200 0.058 0.000 1.116 303 S HN 0.475 nan 8.310 nan 0.000 0.472 304 V N -2.236 117.677 119.914 -0.001 0.000 3.049 304 V HA 1.068 5.188 4.120 0.000 0.000 0.309 304 V C -0.399 175.593 176.094 -0.170 0.000 1.148 304 V CA -0.609 61.630 62.300 -0.101 0.000 0.990 304 V CB 0.898 32.660 31.823 -0.101 0.000 1.039 304 V HN 1.895 nan 8.190 nan 0.000 0.430 305 A N 2.034 124.651 122.820 -0.339 0.000 2.606 305 A HA 0.932 5.252 4.320 0.000 0.000 0.293 305 A C -1.715 175.507 177.584 -0.602 0.000 1.082 305 A CA -0.491 51.349 52.037 -0.329 0.000 0.685 305 A CB 1.649 20.613 19.000 -0.060 0.000 1.284 305 A HN 0.871 nan 8.150 nan 0.000 0.408 306 F N 1.003 120.954 119.950 0.002 0.000 2.470 306 F HA 0.610 5.138 4.527 0.000 0.000 0.329 306 F C 1.335 177.121 175.800 -0.023 0.000 1.072 306 F CA 0.078 58.008 58.000 -0.117 0.000 0.989 306 F CB 2.102 40.908 39.000 -0.324 0.000 1.193 306 F HN 0.703 nan 8.300 nan 0.000 0.481 307 S N 1.916 117.719 115.700 0.172 0.000 2.608 307 S HA 0.194 4.664 4.470 0.000 0.000 0.261 307 S C 1.273 175.922 174.600 0.082 0.000 1.314 307 S CA -0.573 57.722 58.200 0.159 0.000 0.992 307 S CB 0.515 63.840 63.200 0.209 0.000 0.935 307 S HN 0.773 nan 8.310 nan 0.000 0.564 308 I N 1.132 121.738 120.570 0.061 0.000 2.226 308 I HA -0.207 3.963 4.170 0.000 0.000 0.245 308 I C 2.435 178.580 176.117 0.047 0.000 1.100 308 I CA 1.928 63.252 61.300 0.040 0.000 1.374 308 I CB -0.443 37.571 38.000 0.025 0.000 1.057 308 I HN 0.922 nan 8.210 nan 0.000 0.413 309 S N 0.081 115.823 115.700 0.069 0.000 2.428 309 S HA 0.053 4.523 4.470 0.000 0.000 0.230 309 S C 1.725 176.363 174.600 0.063 0.000 1.014 309 S CA 0.686 58.933 58.200 0.079 0.000 0.957 309 S CB 0.019 63.286 63.200 0.112 0.000 0.784 309 S HN 0.765 nan 8.310 nan 0.000 0.499 310 G N 1.226 110.017 108.800 -0.015 0.000 2.175 310 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 310 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 310 G C 0.860 175.770 174.900 0.015 0.000 0.982 310 G CA 0.415 45.420 45.100 -0.158 0.000 0.641 310 G HN 0.529 nan 8.290 nan 0.000 0.527 311 R N -0.091 120.403 120.500 -0.009 0.000 2.090 311 R HA 0.326 4.666 4.340 0.000 0.000 0.228 311 R C 1.205 177.416 176.300 -0.148 0.000 1.110 311 R CA 1.205 57.242 56.100 -0.105 0.000 0.973 311 R CB -0.172 29.921 30.300 -0.346 0.000 0.869 311 R HN 0.467 nan 8.270 nan 0.000 0.440 312 L N 0.740 121.871 121.223 -0.154 0.000 2.334 312 L HA 0.446 4.787 4.340 0.000 0.000 0.273 312 L C -1.122 175.627 176.870 -0.202 0.000 1.013 312 L CA -1.360 53.317 54.840 -0.271 0.000 0.816 312 L CB 1.837 43.590 42.059 -0.509 0.000 1.278 312 L HN 0.001 nan 8.230 nan 0.000 0.431 313 L N 2.449 123.470 121.223 -0.337 0.000 2.343 313 L HA 0.572 4.912 4.340 0.000 0.000 0.278 313 L C -1.351 175.280 176.870 -0.397 0.000 0.996 313 L CA 0.150 54.785 54.840 -0.343 0.000 0.831 313 L CB 1.041 42.894 42.059 -0.343 0.000 1.232 313 L HN 0.204 nan 8.230 nan 0.000 0.413 314 F N 4.370 124.197 119.950 -0.206 0.000 2.436 314 F HA 0.832 5.360 4.527 0.000 0.000 0.340 314 F C 0.508 176.177 175.800 -0.219 0.000 1.113 314 F CA -0.262 57.630 58.000 -0.181 0.000 1.022 314 F CB 1.934 40.828 39.000 -0.177 0.000 1.128 314 F HN 0.669 nan 8.300 nan 0.000 0.466 315 A N 1.697 124.477 122.820 -0.066 0.000 2.449 315 A HA 0.804 5.124 4.320 0.000 0.000 0.302 315 A C -0.483 176.842 177.584 -0.432 0.000 1.048 315 A CA -0.617 51.316 52.037 -0.172 0.000 0.708 315 A CB 1.193 20.190 19.000 -0.005 0.000 1.274 315 A HN 0.909 nan 8.150 nan 0.000 0.410 316 G N 0.092 108.704 108.800 -0.313 0.000 2.389 316 G HA2 0.620 4.580 3.960 0.000 0.000 0.328 316 G HA3 0.620 4.580 3.960 0.000 0.000 0.328 316 G C -0.963 173.779 174.900 -0.264 0.000 1.133 316 G CA -0.357 44.531 45.100 -0.353 0.000 0.891 316 G HN 0.600 nan 8.290 nan 0.000 0.485 317 Y N 0.012 120.309 120.300 -0.004 0.000 2.605 317 Y HA 0.416 4.966 4.550 0.000 0.000 0.343 317 Y C 1.448 177.321 175.900 -0.045 0.000 1.036 317 Y CA -1.016 57.083 58.100 -0.002 0.000 1.065 317 Y CB 2.319 40.804 38.460 0.042 0.000 1.288 317 Y HN 0.504 nan 8.280 nan 0.000 0.481 318 S N 0.458 116.234 115.700 0.127 0.000 2.474 318 S HA -0.159 4.311 4.470 0.000 0.000 0.235 318 S C 1.297 175.900 174.600 0.005 0.000 0.997 318 S CA 1.905 60.094 58.200 -0.017 0.000 0.949 318 S CB -0.554 62.623 63.200 -0.039 0.000 0.766 318 S HN 0.819 nan 8.310 nan 0.000 0.517 319 N N 0.302 119.064 118.700 0.105 0.000 2.457 319 N HA 0.181 4.921 4.740 0.000 0.000 0.180 319 N C 1.279 176.829 175.510 0.066 0.000 1.050 319 N CA 1.121 54.226 53.050 0.092 0.000 0.906 319 N CB -0.576 37.994 38.487 0.139 0.000 0.968 319 N HN 0.374 nan 8.380 nan 0.000 0.445 320 G N -1.403 107.425 108.800 0.046 0.000 2.179 320 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 320 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 320 G C -0.642 174.237 174.900 -0.034 0.000 0.990 320 G CA 0.241 45.338 45.100 -0.005 0.000 0.646 320 G HN 0.438 nan 8.290 nan 0.000 0.517 321 D N -0.737 119.656 120.400 -0.012 0.000 2.494 321 D HA 0.649 5.289 4.640 0.000 0.000 0.259 321 D C -0.091 176.068 176.300 -0.236 0.000 1.109 321 D CA -0.058 53.873 54.000 -0.115 0.000 1.040 321 D CB 1.757 42.468 40.800 -0.148 0.000 1.175 321 D HN 0.253 nan 8.370 nan 0.000 0.584 322 C N 1.107 120.203 119.300 -0.340 0.000 2.441 322 C HA 0.567 5.027 4.460 0.000 0.000 0.318 322 C C -1.357 173.468 174.990 -0.275 0.000 1.222 322 C CA -0.487 58.290 59.018 -0.401 0.000 1.474 322 C CB -0.883 26.637 27.740 -0.367 0.000 2.125 322 C HN 0.434 nan 8.230 nan 0.000 0.479 323 Y N 3.915 124.236 120.300 0.034 0.000 2.364 323 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 323 Y C 0.200 176.049 175.900 -0.085 0.000 0.975 323 Y CA -0.536 57.552 58.100 -0.021 0.000 1.089 323 Y CB 1.830 40.285 38.460 -0.009 0.000 1.192 323 Y HN 0.477 nan 8.280 nan 0.000 0.454 324 V N 2.931 122.756 119.914 -0.149 0.000 2.435 324 V HA 0.365 4.485 4.120 0.000 0.000 0.290 324 V C -1.037 174.829 176.094 -0.380 0.000 1.030 324 V CA -1.104 61.023 62.300 -0.287 0.000 0.881 324 V CB 0.855 32.442 31.823 -0.393 0.000 0.983 324 V HN 0.678 nan 8.190 nan 0.000 0.445 325 W N 1.119 122.231 121.300 -0.314 0.000 2.761 325 W HA 0.471 5.131 4.660 0.000 0.000 0.340 325 W C -0.192 176.172 176.519 -0.258 0.000 1.072 325 W CA -0.663 56.530 57.345 -0.254 0.000 1.215 325 W CB 1.094 30.331 29.460 -0.372 0.000 1.420 325 W HN 0.402 nan 8.180 nan 0.000 0.519 326 D N 1.487 121.930 120.400 0.072 0.000 2.339 326 D HA 0.043 4.683 4.640 0.000 0.000 0.241 326 D C 1.428 177.831 176.300 0.172 0.000 1.183 326 D CA 0.342 54.358 54.000 0.026 0.000 0.859 326 D CB 1.401 42.201 40.800 0.000 0.000 1.067 326 D HN 0.561 nan 8.370 nan 0.000 0.484 327 T N 1.680 116.331 114.554 0.162 0.000 2.652 327 T HA -0.186 4.164 4.350 0.000 0.000 0.267 327 T C 2.164 177.018 174.700 0.256 0.000 1.039 327 T CA 0.833 63.125 62.100 0.320 0.000 1.153 327 T CB -0.238 68.872 68.868 0.404 0.000 0.863 327 T HN 0.395 nan 8.240 nan 0.000 0.428 328 L N 0.416 121.728 121.223 0.148 0.000 2.044 328 L HA 0.157 4.498 4.340 0.000 0.000 0.205 328 L C 2.875 179.791 176.870 0.076 0.000 1.075 328 L CA 0.925 55.816 54.840 0.085 0.000 0.747 328 L CB -0.652 41.440 42.059 0.055 0.000 0.903 328 L HN 0.215 nan 8.230 nan 0.000 0.435 329 L N -0.151 121.123 121.223 0.084 0.000 2.156 329 L HA -0.019 4.321 4.340 0.000 0.000 0.208 329 L C 1.786 178.715 176.870 0.100 0.000 1.095 329 L CA 0.699 55.585 54.840 0.075 0.000 0.770 329 L CB -0.559 41.536 42.059 0.061 0.000 0.914 329 L HN 0.436 nan 8.230 nan 0.000 0.439 330 A N -0.730 122.194 122.820 0.175 0.000 3.201 330 A HA -0.190 4.130 4.320 0.000 0.000 0.260 330 A C 0.451 178.215 177.584 0.300 0.000 1.222 330 A CA 0.844 53.031 52.037 0.250 0.000 1.124 330 A CB -1.892 17.185 19.000 0.128 0.000 1.155 330 A HN 0.527 nan 8.150 nan 0.000 0.924 331 E N -0.725 119.586 120.200 0.185 0.000 2.280 331 E HA 0.593 4.943 4.350 0.000 0.000 0.264 331 E C 0.074 176.653 176.600 -0.034 0.000 1.064 331 E CA -0.743 55.695 56.400 0.065 0.000 0.900 331 E CB 0.579 30.287 29.700 0.013 0.000 1.123 331 E HN 0.545 nan 8.360 nan 0.000 0.418 332 M N 1.740 121.148 119.600 -0.320 0.000 2.146 332 M HA 0.043 4.523 4.480 0.000 0.000 0.357 332 M C 0.874 177.014 176.300 -0.267 0.000 1.261 332 M CA -0.268 54.712 55.300 -0.534 0.000 1.106 332 M CB 1.278 33.440 32.600 -0.730 0.000 1.612 332 M HN 0.353 nan 8.290 nan 0.000 0.470 333 V N 3.958 123.747 119.914 -0.208 0.000 2.323 333 V HA -0.003 4.117 4.120 0.000 0.000 0.244 333 V C 0.452 176.475 176.094 -0.118 0.000 1.041 333 V CA 1.134 63.367 62.300 -0.112 0.000 1.025 333 V CB -0.246 31.528 31.823 -0.081 0.000 0.656 333 V HN 0.764 nan 8.190 nan 0.000 0.451 334 L N -1.198 119.928 121.223 -0.163 0.000 2.940 334 L HA 0.412 4.752 4.340 0.000 0.000 0.270 334 L C -1.203 175.585 176.870 -0.136 0.000 1.030 334 L CA -0.336 54.436 54.840 -0.114 0.000 0.928 334 L CB 2.023 44.031 42.059 -0.086 0.000 1.506 334 L HN 0.187 nan 8.230 nan 0.000 0.405 335 N N 1.841 120.451 118.700 -0.149 0.000 2.342 335 N HA 0.629 5.369 4.740 0.000 0.000 0.293 335 N C -1.802 173.570 175.510 -0.231 0.000 1.026 335 N CA -0.424 52.449 53.050 -0.295 0.000 0.857 335 N CB 1.321 39.620 38.487 -0.314 0.000 1.256 335 N HN 0.587 nan 8.380 nan 0.000 0.484 336 L N 1.820 122.858 121.223 -0.308 0.000 2.334 336 L HA 0.706 5.046 4.340 0.000 0.000 0.276 336 L C 0.544 177.237 176.870 -0.295 0.000 1.014 336 L CA -0.827 53.828 54.840 -0.309 0.000 0.815 336 L CB 2.068 43.829 42.059 -0.496 0.000 1.268 336 L HN 0.615 nan 8.230 nan 0.000 0.428 337 G N -0.131 108.577 108.800 -0.152 0.000 2.706 337 G HA2 0.606 4.566 3.960 0.000 0.000 0.297 337 G HA3 0.606 4.566 3.960 0.000 0.000 0.297 337 G C -1.578 173.365 174.900 0.071 0.000 1.403 337 G CA -0.273 44.776 45.100 -0.085 0.000 0.954 337 G HN 0.421 nan 8.290 nan 0.000 0.500 338 T N 0.427 115.021 114.554 0.066 0.000 2.868 338 T HA 0.617 4.967 4.350 0.000 0.000 0.306 338 T C 0.870 175.612 174.700 0.070 0.000 1.224 338 T CA -0.010 62.186 62.100 0.160 0.000 1.012 338 T CB 0.631 69.653 68.868 0.256 0.000 1.221 338 T HN 0.934 nan 8.240 nan 0.000 0.499 339 L N 0.467 121.728 121.223 0.063 0.000 6.402 339 L HA -0.314 4.026 4.340 0.000 0.000 0.053 339 L C 0.614 177.475 176.870 -0.015 0.000 1.852 339 L CA 0.680 55.533 54.840 0.022 0.000 1.743 339 L CB -1.384 40.695 42.059 0.034 0.000 2.654 339 L HN 0.740 nan 8.230 nan 0.000 1.008 340 Q N 2.100 121.868 119.800 -0.053 0.000 2.380 340 Q HA -0.027 4.313 4.340 0.000 0.000 0.338 340 Q C 0.340 176.267 176.000 -0.123 0.000 1.193 340 Q CA 1.251 56.977 55.803 -0.128 0.000 1.023 340 Q CB -0.265 28.291 28.738 -0.304 0.000 1.252 340 Q HN 0.553 nan 8.270 nan 0.000 0.422 341 N N 0.350 118.968 118.700 -0.137 0.000 2.761 341 N HA 0.180 4.920 4.740 0.000 0.000 0.317 341 N C -1.317 174.134 175.510 -0.097 0.000 1.546 341 N CA 0.157 53.155 53.050 -0.087 0.000 1.015 341 N CB 0.312 38.770 38.487 -0.048 0.000 1.343 341 N HN 0.604 nan 8.380 nan 0.000 0.504 342 S N -0.165 115.448 115.700 -0.145 0.000 2.836 342 S HA -0.029 4.441 4.470 0.000 0.000 0.441 342 S C -0.561 173.815 174.600 -0.373 0.000 0.723 342 S CA -0.629 57.494 58.200 -0.129 0.000 1.400 342 S CB -1.348 61.843 63.200 -0.015 0.000 1.145 342 S HN 1.255 nan 8.310 nan 0.000 0.415 343 H N -0.571 118.513 119.070 0.023 0.000 3.934 343 H HA -0.053 4.503 4.556 0.000 0.000 0.263 343 H C -0.202 175.143 175.328 0.027 0.000 0.639 343 H CA 0.873 56.937 56.048 0.026 0.000 0.754 343 H CB -1.259 28.520 29.762 0.029 0.000 1.253 343 H HN 1.508 nan 8.280 nan 0.000 0.299 344 E N 3.226 123.532 120.200 0.177 0.000 2.766 344 E HA 0.552 4.902 4.350 0.000 0.000 0.261 344 E C 0.689 177.367 176.600 0.130 0.000 1.427 344 E CA -0.552 55.910 56.400 0.105 0.000 1.085 344 E CB 0.755 30.500 29.700 0.075 0.000 1.074 344 E HN 1.266 nan 8.360 nan 0.000 0.651 345 G N -0.717 108.118 108.800 0.058 0.000 2.377 345 G HA2 0.293 4.253 3.960 0.000 0.000 0.297 345 G HA3 0.293 4.253 3.960 0.000 0.000 0.297 345 G C -1.426 173.424 174.900 -0.083 0.000 1.547 345 G CA -1.209 43.908 45.100 0.028 0.000 0.833 345 G HN 0.338 nan 8.290 nan 0.000 0.583 346 R N -0.278 120.044 120.500 -0.296 0.000 2.583 346 R HA 0.306 4.646 4.340 0.000 0.000 0.274 346 R C 0.854 177.000 176.300 -0.257 0.000 0.998 346 R CA 0.257 56.088 56.100 -0.448 0.000 1.081 346 R CB 0.159 29.773 30.300 -1.145 0.000 0.940 346 R HN 0.658 nan 8.270 nan 0.000 0.413 347 I N -0.288 120.188 120.570 -0.156 0.000 2.354 347 I HA 0.302 4.472 4.170 0.000 0.000 0.286 347 I C 0.564 176.636 176.117 -0.074 0.000 1.007 347 I CA -0.283 60.969 61.300 -0.081 0.000 1.167 347 I CB 2.158 40.120 38.000 -0.063 0.000 1.320 347 I HN 0.645 nan 8.210 nan 0.000 0.458 348 S N 4.046 119.741 115.700 -0.009 0.000 2.470 348 S HA 0.152 4.622 4.470 0.000 0.000 0.222 348 S C 0.574 175.222 174.600 0.081 0.000 1.024 348 S CA -0.147 58.081 58.200 0.047 0.000 0.931 348 S CB 0.037 63.350 63.200 0.188 0.000 0.791 348 S HN 0.773 nan 8.310 nan 0.000 0.513 349 C N 0.053 119.394 119.300 0.068 0.000 3.086 349 C HA 0.810 5.270 4.460 0.000 0.000 0.311 349 C C -1.772 173.240 174.990 0.036 0.000 1.260 349 C CA -0.826 58.232 59.018 0.067 0.000 1.426 349 C CB 1.271 29.070 27.740 0.098 0.000 1.826 349 C HN 0.683 nan 8.230 nan 0.000 0.474 350 L N 3.498 124.744 121.223 0.039 0.000 2.588 350 L HA 0.731 5.071 4.340 0.000 0.000 0.263 350 L C -0.305 176.613 176.870 0.080 0.000 0.935 350 L CA 0.160 55.018 54.840 0.029 0.000 0.891 350 L CB 1.913 43.952 42.059 -0.034 0.000 1.318 350 L HN 0.963 nan 8.230 nan 0.000 0.409 351 G N 3.410 112.312 108.800 0.169 0.000 2.701 351 G HA2 0.535 4.495 3.960 0.000 0.000 0.300 351 G HA3 0.535 4.495 3.960 0.000 0.000 0.300 351 G C -2.011 173.075 174.900 0.308 0.000 1.410 351 G CA -0.608 44.644 45.100 0.253 0.000 1.014 351 G HN 0.414 nan 8.290 nan 0.000 0.509 352 L N 2.175 123.449 121.223 0.085 0.000 2.417 352 L HA 0.572 4.912 4.340 0.000 0.000 0.268 352 L C 1.212 177.683 176.870 -0.665 0.000 1.158 352 L CA -0.193 54.536 54.840 -0.184 0.000 0.819 352 L CB 1.204 43.195 42.059 -0.114 0.000 1.112 352 L HN 0.682 nan 8.230 nan 0.000 0.458 353 S N 1.606 116.529 115.700 -1.295 0.000 2.600 353 S HA 0.140 4.610 4.470 0.000 0.000 0.265 353 S C 1.273 175.485 174.600 -0.647 0.000 1.325 353 S CA -0.058 57.170 58.200 -1.620 0.000 1.002 353 S CB 0.760 62.768 63.200 -1.987 0.000 0.921 353 S HN 0.816 nan 8.310 nan 0.000 0.554 354 S N 0.625 116.071 115.700 -0.423 0.000 2.383 354 S HA -0.177 4.293 4.470 0.000 0.000 0.227 354 S C 1.256 175.758 174.600 -0.164 0.000 1.026 354 S CA 1.082 59.161 58.200 -0.201 0.000 0.981 354 S CB -0.883 62.254 63.200 -0.105 0.000 0.818 354 S HN 0.909 nan 8.310 nan 0.000 0.472 355 D N 0.719 121.003 120.400 -0.194 0.000 2.289 355 D HA 0.202 4.842 4.640 0.000 0.000 0.207 355 D C 1.559 177.783 176.300 -0.128 0.000 0.966 355 D CA 0.899 54.819 54.000 -0.133 0.000 0.868 355 D CB -0.974 39.757 40.800 -0.115 0.000 0.943 355 D HN 0.727 nan 8.370 nan 0.000 0.514 356 G N -0.119 108.562 108.800 -0.198 0.000 2.144 356 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 356 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 356 G C 1.112 175.945 174.900 -0.112 0.000 0.988 356 G CA 0.812 45.825 45.100 -0.146 0.000 0.659 356 G HN 0.584 nan 8.290 nan 0.000 0.522 357 S N -0.982 114.631 115.700 -0.145 0.000 2.414 357 S HA 0.646 5.116 4.470 0.000 0.000 0.227 357 S C 1.202 175.788 174.600 -0.023 0.000 1.022 357 S CA 1.609 59.773 58.200 -0.059 0.000 0.958 357 S CB 0.293 63.456 63.200 -0.061 0.000 0.797 357 S HN 2.111 nan 8.310 nan 0.000 0.493 358 A N -0.150 122.600 122.820 -0.118 0.000 2.588 358 A HA 0.803 5.123 4.320 0.000 0.000 0.290 358 A C -1.828 175.711 177.584 -0.074 0.000 1.136 358 A CA -0.878 51.153 52.037 -0.011 0.000 0.681 358 A CB 0.796 19.886 19.000 0.149 0.000 1.282 358 A HN 0.258 nan 8.150 nan 0.000 0.421 359 L N -0.658 120.638 121.223 0.121 0.000 2.393 359 L HA 0.710 5.050 4.340 0.000 0.000 0.260 359 L C -0.707 176.420 176.870 0.428 0.000 1.002 359 L CA -0.348 54.623 54.840 0.217 0.000 0.818 359 L CB 2.134 44.102 42.059 -0.150 0.000 1.369 359 L HN 0.835 nan 8.230 nan 0.000 0.412 360 C N 0.519 120.086 119.300 0.444 0.000 2.455 360 C HA 0.803 5.263 4.460 0.000 0.000 0.320 360 C C -0.018 175.021 174.990 0.081 0.000 1.226 360 C CA -0.240 58.853 59.018 0.125 0.000 1.569 360 C CB 1.328 28.925 27.740 -0.239 0.000 2.200 360 C HN 0.822 nan 8.230 nan 0.000 0.491 361 T N 3.138 117.733 114.554 0.069 0.000 2.807 361 T HA 0.746 5.096 4.350 0.000 0.000 0.279 361 T C -0.102 174.616 174.700 0.031 0.000 0.993 361 T CA -0.054 62.072 62.100 0.044 0.000 0.970 361 T CB 0.950 69.841 68.868 0.039 0.000 0.950 361 T HN 1.093 nan 8.240 nan 0.000 0.441 362 G N 1.769 110.588 108.800 0.032 0.000 2.481 362 G HA2 0.643 4.603 3.960 0.000 0.000 0.315 362 G HA3 0.643 4.603 3.960 0.000 0.000 0.315 362 G C -1.216 173.738 174.900 0.090 0.000 1.231 362 G CA -0.557 44.573 45.100 0.050 0.000 0.968 362 G HN 0.806 nan 8.290 nan 0.000 0.482 363 S N -0.636 115.137 115.700 0.122 0.000 2.588 363 S HA 0.409 4.879 4.470 0.000 0.000 0.275 363 S C -0.282 174.471 174.600 0.255 0.000 1.130 363 S CA -0.641 57.660 58.200 0.169 0.000 0.855 363 S CB 0.876 64.147 63.200 0.118 0.000 1.116 363 S HN 0.516 nan 8.310 nan 0.000 0.472 364 W N 1.830 123.107 121.300 -0.038 0.000 2.468 364 W HA 0.017 4.677 4.660 0.000 0.000 0.262 364 W C 1.578 178.081 176.519 -0.026 0.000 1.241 364 W CA 1.094 58.402 57.345 -0.061 0.000 1.232 364 W CB -0.682 28.738 29.460 -0.065 0.000 1.124 364 W HN 0.882 nan 8.180 nan 0.000 0.597 365 D N -0.359 120.167 120.400 0.210 0.000 2.378 365 D HA -0.155 4.485 4.640 0.000 0.000 0.222 365 D C 0.644 176.997 176.300 0.089 0.000 0.980 365 D CA 0.909 54.993 54.000 0.140 0.000 0.907 365 D CB -0.492 40.383 40.800 0.125 0.000 0.899 365 D HN 0.167 nan 8.370 nan 0.000 0.527 366 K N -2.188 118.258 120.400 0.076 0.000 3.399 366 K HA -0.207 4.113 4.320 0.000 0.000 0.298 366 K C -0.507 176.139 176.600 0.078 0.000 1.326 366 K CA 0.553 56.873 56.287 0.055 0.000 0.874 366 K CB -2.558 29.956 32.500 0.024 0.000 1.403 366 K HN 0.369 nan 8.250 nan 0.000 0.492 367 N N 0.209 118.959 118.700 0.082 0.000 2.381 367 N HA 0.761 5.501 4.740 0.000 0.000 0.294 367 N C -1.528 174.021 175.510 0.066 0.000 1.216 367 N CA -0.802 52.291 53.050 0.072 0.000 0.803 367 N CB 1.163 39.684 38.487 0.057 0.000 1.372 367 N HN 0.073 nan 8.380 nan 0.000 0.500 368 L N 0.531 121.769 121.223 0.026 0.000 2.354 368 L HA 0.608 4.948 4.340 0.000 0.000 0.264 368 L C -0.459 176.389 176.870 -0.036 0.000 1.008 368 L CA -0.567 54.257 54.840 -0.027 0.000 0.819 368 L CB 2.085 44.049 42.059 -0.159 0.000 1.339 368 L HN 0.459 nan 8.230 nan 0.000 0.420 369 K N 1.726 122.131 120.400 0.008 0.000 2.426 369 K HA 0.682 5.002 4.320 0.000 0.000 0.251 369 K C -1.513 175.101 176.600 0.023 0.000 0.941 369 K CA -0.674 55.597 56.287 -0.026 0.000 0.808 369 K CB 3.081 35.571 32.500 -0.016 0.000 1.265 369 K HN 0.584 nan 8.250 nan 0.000 0.432 370 I N 1.684 122.210 120.570 -0.074 0.000 2.378 370 I HA 0.470 4.641 4.170 0.000 0.000 0.291 370 I C -1.599 174.494 176.117 -0.040 0.000 0.992 370 I CA -0.547 60.771 61.300 0.031 0.000 1.154 370 I CB 0.694 38.676 38.000 -0.030 0.000 1.315 370 I HN 0.551 nan 8.210 nan 0.000 0.448 371 W N 6.308 127.603 121.300 -0.009 0.000 2.627 371 W HA 0.819 5.479 4.660 0.000 0.000 0.339 371 W C -0.280 176.238 176.519 -0.001 0.000 1.058 371 W CA -0.414 56.916 57.345 -0.025 0.000 1.223 371 W CB 1.796 31.212 29.460 -0.075 0.000 1.389 371 W HN 0.622 nan 8.180 nan 0.000 0.541 372 A N 2.399 125.333 122.820 0.190 0.000 2.594 372 A HA 0.823 5.144 4.320 0.000 0.000 0.291 372 A C -2.323 175.411 177.584 0.250 0.000 1.105 372 A CA -0.603 51.538 52.037 0.174 0.000 0.694 372 A CB 1.789 20.864 19.000 0.124 0.000 1.291 372 A HN 0.461 nan 8.150 nan 0.000 0.410 373 F N 0.480 120.456 119.950 0.044 0.000 2.540 373 F HA 0.818 5.345 4.527 0.000 0.000 0.317 373 F C 0.116 175.929 175.800 0.023 0.000 1.104 373 F CA -0.770 57.258 58.000 0.046 0.000 0.913 373 F CB 1.674 40.712 39.000 0.062 0.000 1.170 373 F HN 1.092 nan 8.300 nan 0.000 0.450 374 S N 2.248 117.903 115.700 -0.075 0.000 2.548 374 S HA 0.815 5.285 4.470 0.000 0.000 0.286 374 S C -0.175 174.105 174.600 -0.533 0.000 1.098 374 S CA -0.411 57.629 58.200 -0.267 0.000 0.930 374 S CB 1.429 nan 63.200 nan 0.000 1.070 374 S HN 1.882 nan 8.310 nan 0.000 0.480 375 G N -0.735 107.793 108.800 -0.454 0.000 2.690 375 G HA2 0.412 4.372 3.960 0.000 0.000 0.686 375 G HA3 0.412 4.372 3.960 0.000 0.000 0.686 375 G C 0.340 174.918 174.900 -0.537 0.000 1.277 375 G CA 0.546 45.427 45.100 -0.365 0.000 0.799 375 G HN 2.294 nan 8.290 nan 0.000 0.613 376 H N -0.420 118.480 119.070 -0.284 0.000 2.357 376 H HA 0.638 5.194 4.556 0.000 0.000 0.301 376 H C 2.039 177.293 175.328 -0.123 0.000 1.082 376 H CA 3.525 59.447 56.048 -0.209 0.000 1.342 376 H CB -0.197 nan 29.762 nan 0.000 1.389 376 H HN 1.947 nan 8.280 nan 0.000 0.511 377 R N -0.312 120.148 120.500 -0.066 0.000 3.151 377 R HA 0.806 5.146 4.340 0.000 0.000 0.231 377 R C 0.799 177.184 176.300 0.142 0.000 1.511 377 R CA 0.215 56.354 56.100 0.064 0.000 1.047 377 R CB -0.644 nan 30.300 nan 0.000 1.565 377 R HN 1.168 nan 8.270 nan 0.000 0.513 378 K N -0.241 120.233 120.400 0.122 0.000 2.469 378 K HA 0.605 4.925 4.320 0.000 0.000 0.274 378 K C 0.684 177.344 176.600 0.100 0.000 0.983 378 K CA 0.443 56.811 56.287 0.134 0.000 0.974 378 K CB -0.776 nan 32.500 nan 0.000 0.913 378 K HN 1.921 nan 8.250 nan 0.000 0.493 379 I N 1.297 121.939 120.570 0.121 0.000 2.301 379 I HA 0.648 4.818 4.170 0.000 0.000 0.292 379 I C 0.744 176.887 176.117 0.042 0.000 1.046 379 I CA -0.589 60.754 61.300 0.073 0.000 1.282 379 I CB -0.144 nan 38.000 nan 0.000 1.409 379 I HN 1.090 nan 8.210 nan 0.000 0.484 380 V N 0.000 119.927 119.914 0.022 0.000 2.409 380 V HA 0.000 4.120 4.120 0.000 0.000 0.244 380 V CA 0.000 62.306 62.300 0.010 0.000 1.235 380 V CB 0.000 nan 31.823 nan 0.000 1.184 380 V HN 0.000 nan 8.190 nan 0.000 0.556