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 3cuj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATTLKEAADG AGRDFGFALD PNRLSEAQYK AIADSEFNLV VAENAMKWDA DATA SEQUENCE TEPSQNSFSF GAGDRVASYA ADTGKELYGH TLVWHSQLPD WAKNLNGSAF DATA SEQUENCE ESAMVNHVTK VADHFEGKVA SWDVVNEAFA DGGGRRQDSA FQQKLGNGYI DATA SEQUENCE ETAFRAARAA DPTAKLcIND YNVEGINAKS NSLYDLVKDF KARGVPLDcV DATA SEQUENCE GFQSHLIVGQ VPGDFRQNLQ RFADLGVDVR ITELDIRMRT PSDATKLATQ DATA SEQUENCE AADYKKVVQA cMQVTRcQGV TVWGITDKYS WVPDVFPGEG AALVWDASYA DATA SEQUENCE KKPAYAAVME AFGA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 T N -1.694 112.867 114.554 0.012 0.000 3.023 2 T HA 0.436 4.786 4.350 0.000 0.000 0.253 2 T C 0.703 175.455 174.700 0.087 0.000 1.038 2 T CA 1.208 63.333 62.100 0.041 0.000 0.962 2 T CB -0.315 68.569 68.868 0.027 0.000 1.018 2 T HN 1.913 nan 8.240 nan 0.000 0.521 3 T N -1.196 113.389 114.554 0.051 0.000 2.883 3 T HA 0.620 4.970 4.350 0.000 0.000 0.296 3 T C 0.927 175.575 174.700 -0.086 0.000 1.117 3 T CA -0.987 61.154 62.100 0.070 0.000 1.006 3 T CB 1.401 70.293 68.868 0.040 0.000 1.191 3 T HN -0.015 nan 8.240 nan 0.000 0.508 4 L N 0.571 121.673 121.223 -0.202 0.000 2.131 4 L HA -0.015 4.325 4.340 0.000 0.000 0.210 4 L C 2.917 179.604 176.870 -0.305 0.000 1.092 4 L CA 1.389 55.973 54.840 -0.425 0.000 0.759 4 L CB -0.506 41.167 42.059 -0.643 0.000 0.903 4 L HN 0.830 nan 8.230 nan 0.000 0.435 5 K N 0.807 121.126 120.400 -0.135 0.000 2.009 5 K HA -0.241 4.079 4.320 0.000 0.000 0.210 5 K C 1.917 178.443 176.600 -0.124 0.000 1.049 5 K CA 1.865 58.111 56.287 -0.068 0.000 0.929 5 K CB -0.032 32.459 32.500 -0.015 0.000 0.714 5 K HN 0.331 nan 8.250 nan 0.000 0.440 6 E N -0.163 119.974 120.200 -0.105 0.000 2.110 6 E HA -0.198 4.152 4.350 0.000 0.000 0.193 6 E C 1.975 178.488 176.600 -0.145 0.000 0.988 6 E CA 1.036 57.379 56.400 -0.096 0.000 0.804 6 E CB -0.125 29.540 29.700 -0.058 0.000 0.745 6 E HN 0.464 nan 8.360 nan 0.000 0.458 7 A N 1.501 124.201 122.820 -0.201 0.000 1.877 7 A HA -0.121 4.199 4.320 0.000 0.000 0.216 7 A C 2.392 179.741 177.584 -0.392 0.000 1.186 7 A CA 1.760 53.667 52.037 -0.217 0.000 0.620 7 A CB -0.667 18.225 19.000 -0.181 0.000 0.822 7 A HN 0.299 nan 8.150 nan 0.000 0.443 8 A N -0.118 122.261 122.820 -0.734 0.000 1.898 8 A HA -0.151 4.169 4.320 0.000 0.000 0.216 8 A C 1.784 179.143 177.584 -0.375 0.000 1.181 8 A CA 1.855 53.308 52.037 -0.974 0.000 0.620 8 A CB -0.662 17.768 19.000 -0.949 0.000 0.819 8 A HN 0.445 nan 8.150 nan 0.000 0.442 9 D N -0.088 120.174 120.400 -0.229 0.000 2.126 9 D HA -0.143 4.497 4.640 0.000 0.000 0.190 9 D C 2.064 178.311 176.300 -0.088 0.000 1.001 9 D CA 1.770 55.702 54.000 -0.112 0.000 0.841 9 D CB -0.836 39.918 40.800 -0.077 0.000 0.949 9 D HN 0.430 nan 8.370 nan 0.000 0.446 10 G N 0.297 109.040 108.800 -0.095 0.000 2.432 10 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 10 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 10 G C 1.483 176.364 174.900 -0.032 0.000 1.135 10 G CA 0.963 46.031 45.100 -0.053 0.000 0.767 10 G HN 0.410 nan 8.290 nan 0.000 0.550 11 A N -0.123 122.670 122.820 -0.044 0.000 2.238 11 A HA 0.459 4.779 4.320 0.000 0.000 0.208 11 A C 1.991 179.590 177.584 0.025 0.000 1.177 11 A CA 1.218 53.270 52.037 0.024 0.000 0.804 11 A CB -0.534 18.545 19.000 0.131 0.000 0.823 11 A HN 1.562 nan 8.150 nan 0.000 0.482 12 G N -0.545 108.251 108.800 -0.007 0.000 2.221 12 G HA2 -0.238 3.722 3.960 0.000 0.000 0.265 12 G HA3 -0.238 3.722 3.960 0.000 0.000 0.265 12 G C 0.101 175.016 174.900 0.026 0.000 1.041 12 G CA 0.554 45.659 45.100 0.008 0.000 0.807 12 G HN 0.526 nan 8.290 nan 0.000 0.502 13 R N -0.566 119.940 120.500 0.009 0.000 2.905 13 R HA 0.565 4.906 4.340 0.000 0.000 0.260 13 R C -0.995 175.320 176.300 0.024 0.000 1.086 13 R CA -1.037 55.098 56.100 0.058 0.000 0.978 13 R CB 0.686 31.094 30.300 0.180 0.000 1.215 13 R HN 0.129 nan 8.270 nan 0.000 0.480 14 D N 0.835 121.296 120.400 0.102 0.000 2.210 14 D HA 0.306 4.946 4.640 0.000 0.000 0.249 14 D C -0.863 175.585 176.300 0.247 0.000 1.078 14 D CA 0.019 54.094 54.000 0.124 0.000 0.875 14 D CB 0.993 41.862 40.800 0.115 0.000 1.175 14 D HN 0.145 nan 8.370 nan 0.000 0.440 15 F N 1.516 121.503 119.950 0.061 0.000 2.496 15 F HA 0.542 5.069 4.527 0.000 0.000 0.341 15 F C 0.008 176.030 175.800 0.369 0.000 1.134 15 F CA -0.611 57.514 58.000 0.208 0.000 0.968 15 F CB 1.380 40.428 39.000 0.079 0.000 1.205 15 F HN 0.278 nan 8.300 nan 0.000 0.436 16 G N 4.356 113.085 108.800 -0.119 0.000 2.568 16 G HA2 0.658 4.618 3.960 0.000 0.000 0.313 16 G HA3 0.658 4.618 3.960 0.000 0.000 0.313 16 G C -1.897 172.811 174.900 -0.319 0.000 1.227 16 G CA -0.728 44.316 45.100 -0.094 0.000 0.979 16 G HN 0.655 nan 8.290 nan 0.000 0.486 17 F N -1.215 118.312 119.950 -0.705 0.000 2.613 17 F HA 0.835 5.362 4.527 0.000 0.000 0.314 17 F C -0.154 175.311 175.800 -0.558 0.000 1.075 17 F CA -2.120 55.388 58.000 -0.820 0.000 0.945 17 F CB 1.529 39.578 39.000 -1.585 0.000 1.310 17 F HN 0.704 nan 8.300 nan 0.000 0.467 18 A N 3.218 125.635 122.820 -0.672 0.000 2.302 18 A HA 0.568 4.888 4.320 0.000 0.000 0.295 18 A C -1.017 176.164 177.584 -0.672 0.000 1.235 18 A CA -0.444 51.044 52.037 -0.916 0.000 0.876 18 A CB -0.053 17.983 19.000 -1.607 0.000 1.133 18 A HN 0.902 nan 8.150 nan 0.000 0.533 19 L N 2.517 123.292 121.223 -0.746 0.000 2.307 19 L HA 0.532 4.872 4.340 0.000 0.000 0.282 19 L C -0.462 176.303 176.870 -0.175 0.000 1.051 19 L CA -0.221 54.410 54.840 -0.348 0.000 0.804 19 L CB 1.428 43.187 42.059 -0.499 0.000 1.197 19 L HN 0.617 nan 8.230 nan 0.000 0.431 20 D N 6.501 126.879 120.400 -0.037 0.000 2.392 20 D HA 0.349 4.989 4.640 0.000 0.000 0.228 20 D C -1.930 174.278 176.300 -0.154 0.000 1.074 20 D CA -2.264 51.661 54.000 -0.126 0.000 0.838 20 D CB 1.829 42.511 40.800 -0.197 0.000 1.067 20 D HN 0.395 nan 8.370 nan 0.000 0.511 21 P HA -0.113 nan 4.420 nan 0.000 0.222 21 P C 0.757 177.982 177.300 -0.126 0.000 1.147 21 P CA 0.574 63.617 63.100 -0.095 0.000 0.790 21 P CB 0.511 32.193 31.700 -0.030 0.000 0.780 22 N N 0.125 118.733 118.700 -0.152 0.000 2.309 22 N HA -0.091 4.650 4.740 0.000 0.000 0.182 22 N C 1.638 176.991 175.510 -0.261 0.000 1.018 22 N CA 0.811 53.761 53.050 -0.167 0.000 0.876 22 N CB -0.417 37.978 38.487 -0.153 0.000 0.972 22 N HN 0.137 nan 8.380 nan 0.000 0.434 23 R N 0.806 121.038 120.500 -0.447 0.000 2.307 23 R HA 0.134 4.474 4.340 0.000 0.000 0.199 23 R C 1.938 177.946 176.300 -0.486 0.000 1.000 23 R CA -0.011 55.660 56.100 -0.715 0.000 1.023 23 R CB -0.605 28.757 30.300 -1.564 0.000 0.908 23 R HN 0.345 nan 8.270 nan 0.000 0.473 24 L N 1.106 122.186 121.223 -0.238 0.000 2.265 24 L HA -0.133 4.207 4.340 0.000 0.000 0.215 24 L C 2.069 178.919 176.870 -0.032 0.000 1.117 24 L CA 1.436 56.240 54.840 -0.060 0.000 0.782 24 L CB -0.465 41.557 42.059 -0.061 0.000 0.914 24 L HN 0.191 nan 8.230 nan 0.000 0.441 25 S N -1.584 114.074 115.700 -0.069 0.000 2.522 25 S HA -0.111 4.359 4.470 0.000 0.000 0.227 25 S C 0.831 175.414 174.600 -0.028 0.000 0.986 25 S CA -0.068 58.111 58.200 -0.036 0.000 0.929 25 S CB -0.233 62.943 63.200 -0.041 0.000 0.769 25 S HN 0.436 nan 8.310 nan 0.000 0.529 26 E N 1.027 121.201 120.200 -0.043 0.000 2.044 26 E HA 0.555 4.906 4.350 0.000 0.000 0.282 26 E C 1.030 177.638 176.600 0.014 0.000 1.031 26 E CA -0.123 56.276 56.400 -0.001 0.000 0.824 26 E CB 0.749 30.468 29.700 0.030 0.000 1.076 26 E HN 0.342 nan 8.360 nan 0.000 0.395 27 A N 4.153 126.966 122.820 -0.012 0.000 1.940 27 A HA -0.274 4.047 4.320 0.000 0.000 0.219 27 A C 2.023 179.558 177.584 -0.081 0.000 1.176 27 A CA 1.751 53.773 52.037 -0.026 0.000 0.631 27 A CB -0.326 18.659 19.000 -0.025 0.000 0.814 27 A HN 0.695 nan 8.150 nan 0.000 0.446 28 Q N -1.472 118.225 119.800 -0.171 0.000 2.084 28 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 28 Q C 1.833 177.579 176.000 -0.424 0.000 0.978 28 Q CA 2.224 57.800 55.803 -0.379 0.000 0.844 28 Q CB -0.607 27.730 28.738 -0.668 0.000 0.898 28 Q HN 0.729 nan 8.270 nan 0.000 0.426 29 Y N 0.772 120.821 120.300 -0.419 0.000 2.145 29 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 29 Y C 2.171 177.952 175.900 -0.198 0.000 1.145 29 Y CA 2.326 60.303 58.100 -0.204 0.000 1.148 29 Y CB -0.184 38.284 38.460 0.013 0.000 0.981 29 Y HN 0.114 nan 8.280 nan 0.000 0.507 30 K N 0.043 120.500 120.400 0.095 0.000 2.097 30 K HA -0.181 4.139 4.320 0.000 0.000 0.206 30 K C 2.219 178.790 176.600 -0.049 0.000 1.049 30 K CA 1.145 57.450 56.287 0.031 0.000 0.933 30 K CB -0.406 32.142 32.500 0.080 0.000 0.717 30 K HN 0.409 nan 8.250 nan 0.000 0.442 31 A N 1.240 124.003 122.820 -0.095 0.000 1.908 31 A HA -0.158 4.163 4.320 0.000 0.000 0.218 31 A C 2.061 179.556 177.584 -0.147 0.000 1.181 31 A CA 1.596 53.574 52.037 -0.099 0.000 0.627 31 A CB -0.530 18.400 19.000 -0.117 0.000 0.818 31 A HN 0.347 nan 8.150 nan 0.000 0.445 32 I N -0.558 119.845 120.570 -0.278 0.000 2.286 32 I HA -0.197 3.973 4.170 0.000 0.000 0.245 32 I C 2.991 178.915 176.117 -0.322 0.000 1.104 32 I CA 0.826 61.892 61.300 -0.391 0.000 1.397 32 I CB -0.423 37.150 38.000 -0.713 0.000 1.072 32 I HN 0.346 nan 8.210 nan 0.000 0.417 33 A N 0.927 123.496 122.820 -0.419 0.000 1.873 33 A HA -0.293 4.027 4.320 0.000 0.000 0.218 33 A C 1.945 179.579 177.584 0.083 0.000 1.193 33 A CA 2.446 54.223 52.037 -0.434 0.000 0.629 33 A CB -0.758 17.927 19.000 -0.525 0.000 0.826 33 A HN 0.355 nan 8.150 nan 0.000 0.447 34 D N -0.367 120.100 120.400 0.113 0.000 2.144 34 D HA -0.104 4.536 4.640 0.000 0.000 0.199 34 D C 2.371 178.716 176.300 0.075 0.000 0.984 34 D CA 1.907 55.996 54.000 0.148 0.000 0.834 34 D CB -0.215 40.647 40.800 0.102 0.000 0.955 34 D HN 0.616 nan 8.370 nan 0.000 0.465 35 S N -0.877 114.830 115.700 0.012 0.000 2.497 35 S HA 0.104 4.574 4.470 0.000 0.000 0.218 35 S C 1.371 175.950 174.600 -0.036 0.000 1.023 35 S CA -0.029 58.167 58.200 -0.006 0.000 0.913 35 S CB 0.426 63.618 63.200 -0.013 0.000 0.800 35 S HN 0.017 nan 8.310 nan 0.000 0.505 36 E N 0.229 120.342 120.200 -0.145 0.000 2.526 36 E HA 0.384 4.734 4.350 0.000 0.000 0.208 36 E C -1.057 175.219 176.600 -0.541 0.000 0.997 36 E CA 0.081 56.269 56.400 -0.353 0.000 0.961 36 E CB 0.472 29.879 29.700 -0.488 0.000 1.030 36 E HN 0.519 nan 8.360 nan 0.000 0.483 37 F N 1.053 121.097 119.950 0.157 0.000 2.599 37 F HA 0.227 4.755 4.527 0.000 0.000 0.311 37 F C 0.849 176.740 175.800 0.151 0.000 1.076 37 F CA -1.156 56.964 58.000 0.200 0.000 0.937 37 F CB 1.095 40.213 39.000 0.197 0.000 1.282 37 F HN -0.229 nan 8.300 nan 0.000 0.460 38 N N 1.112 120.005 118.700 0.322 0.000 2.200 38 N HA 0.301 5.042 4.740 0.000 0.000 0.224 38 N C -0.967 174.635 175.510 0.152 0.000 1.179 38 N CA 0.058 53.216 53.050 0.180 0.000 0.877 38 N CB 1.010 39.556 38.487 0.099 0.000 1.072 38 N HN 0.615 nan 8.380 nan 0.000 0.519 39 L N -0.748 120.591 121.223 0.193 0.000 2.466 39 L HA 0.748 5.088 4.340 0.000 0.000 0.258 39 L C -1.751 175.131 176.870 0.020 0.000 0.973 39 L CA -1.013 53.879 54.840 0.087 0.000 0.826 39 L CB 2.268 44.358 42.059 0.053 0.000 1.372 39 L HN -0.149 nan 8.230 nan 0.000 0.409 40 V N 4.535 124.397 119.914 -0.088 0.000 2.789 40 V HA 0.782 4.902 4.120 0.000 0.000 0.311 40 V C -1.585 174.334 176.094 -0.291 0.000 1.073 40 V CA -0.351 61.743 62.300 -0.343 0.000 0.921 40 V CB 2.361 34.031 31.823 -0.255 0.000 1.009 40 V HN 0.611 nan 8.190 nan 0.000 0.426 41 V N 5.760 125.416 119.914 -0.431 0.000 2.876 41 V HA 0.907 5.027 4.120 0.000 0.000 0.312 41 V C 0.213 176.106 176.094 -0.336 0.000 1.085 41 V CA -0.053 62.101 62.300 -0.244 0.000 0.945 41 V CB 2.121 33.879 31.823 -0.109 0.000 1.017 41 V HN 1.419 nan 8.190 nan 0.000 0.428 42 A N 3.528 126.240 122.820 -0.179 0.000 2.404 42 A HA 0.331 4.651 4.320 0.000 0.000 0.273 42 A C 0.986 178.508 177.584 -0.105 0.000 1.144 42 A CA 0.456 52.407 52.037 -0.143 0.000 0.806 42 A CB 0.228 19.202 19.000 -0.043 0.000 1.080 42 A HN 1.060 nan 8.150 nan 0.000 0.509 43 E N 2.215 122.257 120.200 -0.263 0.000 2.110 43 E HA -0.190 4.160 4.350 0.000 0.000 0.193 43 E C 0.673 177.360 176.600 0.144 0.000 0.988 43 E CA 1.734 57.955 56.400 -0.297 0.000 0.804 43 E CB 0.087 29.540 29.700 -0.412 0.000 0.745 43 E HN 0.807 nan 8.360 nan 0.000 0.458 44 N N -1.861 116.914 118.700 0.124 0.000 2.113 44 N HA 0.100 4.840 4.740 0.000 0.000 0.236 44 N C 1.105 176.729 175.510 0.191 0.000 1.263 44 N CA 0.637 53.810 53.050 0.206 0.000 0.831 44 N CB 0.327 38.913 38.487 0.165 0.000 1.259 44 N HN 0.071 nan 8.380 nan 0.000 0.469 45 A N 0.783 123.682 122.820 0.130 0.000 2.125 45 A HA 0.046 4.366 4.320 0.000 0.000 0.219 45 A C 1.776 179.483 177.584 0.206 0.000 1.156 45 A CA 1.043 53.166 52.037 0.143 0.000 0.671 45 A CB -0.304 18.753 19.000 0.096 0.000 0.794 45 A HN 0.174 nan 8.150 nan 0.000 0.459 46 M N -0.913 118.814 119.600 0.211 0.000 2.356 46 M HA 0.139 4.619 4.480 0.000 0.000 0.262 46 M C -0.072 176.440 176.300 0.353 0.000 1.097 46 M CA 0.009 55.479 55.300 0.283 0.000 0.991 46 M CB 0.417 33.118 32.600 0.168 0.000 1.450 46 M HN 0.136 nan 8.290 nan 0.000 0.495 47 K N 0.097 120.695 120.400 0.330 0.000 2.149 47 K HA -0.038 4.283 4.320 0.000 0.000 0.245 47 K C 0.681 177.550 176.600 0.449 0.000 1.024 47 K CA -0.414 56.099 56.287 0.376 0.000 0.899 47 K CB 0.858 33.590 32.500 0.387 0.000 1.038 47 K HN 0.180 nan 8.250 nan 0.000 0.496 48 W N 3.235 124.667 121.300 0.221 0.000 2.355 48 W HA -0.210 4.450 4.660 0.000 0.000 0.309 48 W C 1.360 177.935 176.519 0.093 0.000 1.206 48 W CA 2.359 59.758 57.345 0.090 0.000 1.284 48 W CB -0.538 28.774 29.460 -0.246 0.000 1.145 48 W HN 0.839 nan 8.180 nan 0.000 0.502 49 D N 0.265 120.886 120.400 0.369 0.000 2.182 49 D HA -0.195 4.445 4.640 0.000 0.000 0.201 49 D C 1.868 178.301 176.300 0.221 0.000 0.986 49 D CA 2.026 56.164 54.000 0.231 0.000 0.847 49 D CB -1.181 39.681 40.800 0.104 0.000 0.942 49 D HN 0.124 nan 8.370 nan 0.000 0.467 50 A N -0.088 122.873 122.820 0.236 0.000 2.123 50 A HA 0.079 4.400 4.320 0.000 0.000 0.214 50 A C 2.153 179.839 177.584 0.170 0.000 1.152 50 A CA 1.643 53.793 52.037 0.189 0.000 0.728 50 A CB -0.358 18.764 19.000 0.204 0.000 0.814 50 A HN 0.467 nan 8.150 nan 0.000 0.464 51 T N -4.353 110.330 114.554 0.215 0.000 2.964 51 T HA 0.250 4.600 4.350 0.000 0.000 0.249 51 T C 0.515 175.202 174.700 -0.023 0.000 1.000 51 T CA 0.462 62.623 62.100 0.103 0.000 0.992 51 T CB 0.145 69.177 68.868 0.273 0.000 1.087 51 T HN 0.307 nan 8.240 nan 0.000 0.489 52 E N 2.260 122.520 120.200 0.101 0.000 3.386 52 E HA 0.258 4.608 4.350 0.000 0.000 0.236 52 E C -2.176 174.588 176.600 0.273 0.000 1.227 52 E CA -2.088 54.251 56.400 -0.103 0.000 0.970 52 E CB 1.602 31.194 29.700 -0.179 0.000 1.343 52 E HN 0.148 nan 8.360 nan 0.000 0.397 53 P HA -0.074 nan 4.420 nan 0.000 0.223 53 P C 0.306 177.716 177.300 0.183 0.000 1.151 53 P CA 0.702 63.926 63.100 0.207 0.000 0.787 53 P CB 0.307 32.046 31.700 0.065 0.000 0.788 54 S N -2.005 113.588 115.700 -0.178 0.000 2.627 54 S HA 0.336 4.806 4.470 0.000 0.000 0.283 54 S C -0.483 173.404 174.600 -1.188 0.000 1.127 54 S CA -0.928 56.851 58.200 -0.701 0.000 0.863 54 S CB 1.397 64.352 63.200 -0.408 0.000 1.121 54 S HN -0.062 nan 8.310 nan 0.000 0.479 55 Q N 0.911 119.677 119.800 -1.723 0.000 2.247 55 Q HA 0.088 4.429 4.340 0.000 0.000 0.288 55 Q C 0.121 175.669 176.000 -0.753 0.000 1.079 55 Q CA 0.910 55.745 55.803 -1.613 0.000 0.932 55 Q CB -0.181 27.887 28.738 -1.117 0.000 1.133 55 Q HN 0.835 nan 8.270 nan 0.000 0.377 56 N N 1.471 119.811 118.700 -0.600 0.000 2.693 56 N HA -0.227 4.513 4.740 0.000 0.000 0.249 56 N C -1.768 173.535 175.510 -0.345 0.000 1.119 56 N CA 1.289 54.143 53.050 -0.326 0.000 0.717 56 N CB -0.783 37.661 38.487 -0.073 0.000 1.071 56 N HN 0.375 nan 8.380 nan 0.000 0.555 57 S N 0.236 115.566 115.700 -0.617 0.000 2.659 57 S HA 0.657 5.127 4.470 0.000 0.000 0.312 57 S C -0.879 173.380 174.600 -0.568 0.000 1.114 57 S CA -0.647 57.319 58.200 -0.391 0.000 1.063 57 S CB 0.167 63.192 63.200 -0.292 0.000 0.996 57 S HN 0.229 nan 8.310 nan 0.000 0.478 58 F N 2.694 122.497 119.950 -0.245 0.000 2.458 58 F HA 0.517 5.044 4.527 0.000 0.000 0.330 58 F C 0.847 176.352 175.800 -0.492 0.000 1.082 58 F CA -0.663 57.044 58.000 -0.488 0.000 0.995 58 F CB 2.141 40.678 39.000 -0.772 0.000 1.170 58 F HN 0.557 nan 8.300 nan 0.000 0.478 59 S N 1.515 116.978 115.700 -0.395 0.000 2.399 59 S HA 0.378 4.848 4.470 0.000 0.000 0.215 59 S C -0.405 174.068 174.600 -0.211 0.000 1.456 59 S CA -0.535 57.535 58.200 -0.217 0.000 1.199 59 S CB -0.571 62.577 63.200 -0.087 0.000 1.063 59 S HN 0.446 nan 8.310 nan 0.000 0.476 60 F N 1.762 121.720 119.950 0.013 0.000 2.765 60 F HA 0.331 4.858 4.527 0.000 0.000 0.302 60 F C 2.209 178.072 175.800 0.106 0.000 1.111 60 F CA -0.311 57.685 58.000 -0.007 0.000 1.359 60 F CB -0.488 38.256 39.000 -0.427 0.000 1.097 60 F HN 0.673 nan 8.300 nan 0.000 0.577 61 G N 0.505 109.437 108.800 0.220 0.000 2.491 61 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 61 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 61 G C 1.967 176.984 174.900 0.195 0.000 1.180 61 G CA 1.055 46.265 45.100 0.182 0.000 0.774 61 G HN 0.410 nan 8.290 nan 0.000 0.562 62 A N 0.694 123.622 122.820 0.180 0.000 1.898 62 A HA 0.199 4.519 4.320 0.000 0.000 0.216 62 A C 2.736 180.441 177.584 0.201 0.000 1.181 62 A CA 2.084 54.214 52.037 0.154 0.000 0.620 62 A CB -1.080 17.993 19.000 0.121 0.000 0.819 62 A HN 0.582 nan 8.150 nan 0.000 0.442 63 G N -0.338 108.653 108.800 0.318 0.000 2.422 63 G HA2 -0.219 3.742 3.960 0.000 0.000 0.218 63 G HA3 -0.219 3.742 3.960 0.000 0.000 0.218 63 G C 1.134 176.303 174.900 0.449 0.000 1.146 63 G CA 1.206 46.532 45.100 0.377 0.000 0.769 63 G HN 0.433 nan 8.290 nan 0.000 0.547 64 D N 0.175 120.888 120.400 0.521 0.000 2.144 64 D HA -0.075 4.565 4.640 0.000 0.000 0.199 64 D C 2.508 178.961 176.300 0.256 0.000 0.984 64 D CA 0.726 54.977 54.000 0.419 0.000 0.834 64 D CB -0.135 40.856 40.800 0.318 0.000 0.955 64 D HN 0.174 nan 8.370 nan 0.000 0.465 65 R N 0.705 121.328 120.500 0.204 0.000 2.091 65 R HA -0.094 4.246 4.340 0.000 0.000 0.238 65 R C 2.075 178.467 176.300 0.152 0.000 1.136 65 R CA 0.971 57.161 56.100 0.150 0.000 0.959 65 R CB -0.716 29.650 30.300 0.110 0.000 0.856 65 R HN 0.030 nan 8.270 nan 0.000 0.437 66 V N 0.704 120.691 119.914 0.122 0.000 2.295 66 V HA -0.225 3.896 4.120 0.000 0.000 0.246 66 V C 2.371 178.531 176.094 0.109 0.000 1.049 66 V CA 2.012 64.363 62.300 0.085 0.000 1.024 66 V CB -1.031 30.781 31.823 -0.017 0.000 0.648 66 V HN 0.553 nan 8.190 nan 0.000 0.447 67 A N -0.481 122.398 122.820 0.098 0.000 1.902 67 A HA -0.220 4.100 4.320 0.000 0.000 0.217 67 A C 2.484 180.123 177.584 0.091 0.000 1.181 67 A CA 2.334 54.422 52.037 0.084 0.000 0.623 67 A CB -0.725 18.395 19.000 0.199 0.000 0.818 67 A HN 0.506 nan 8.150 nan 0.000 0.443 68 S N -1.816 113.959 115.700 0.126 0.000 2.383 68 S HA -0.142 4.328 4.470 0.000 0.000 0.227 68 S C 1.806 176.464 174.600 0.096 0.000 1.026 68 S CA 1.364 59.623 58.200 0.098 0.000 0.981 68 S CB -0.537 62.730 63.200 0.111 0.000 0.818 68 S HN 0.699 nan 8.310 nan 0.000 0.472 69 Y N 2.584 122.909 120.300 0.043 0.000 2.128 69 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 69 Y C 2.410 178.336 175.900 0.043 0.000 1.154 69 Y CA 1.136 59.266 58.100 0.050 0.000 1.149 69 Y CB -0.924 37.574 38.460 0.064 0.000 0.976 69 Y HN 0.201 nan 8.280 nan 0.000 0.505 70 A N 0.640 123.426 122.820 -0.056 0.000 1.883 70 A HA -0.177 4.143 4.320 0.000 0.000 0.217 70 A C 2.458 179.954 177.584 -0.146 0.000 1.186 70 A CA 2.357 54.316 52.037 -0.129 0.000 0.624 70 A CB -1.626 17.354 19.000 -0.034 0.000 0.822 70 A HN 0.652 nan 8.150 nan 0.000 0.444 71 A N -0.301 122.471 122.820 -0.081 0.000 1.902 71 A HA -0.170 4.150 4.320 0.000 0.000 0.217 71 A C 1.754 179.286 177.584 -0.086 0.000 1.181 71 A CA 1.852 53.851 52.037 -0.064 0.000 0.623 71 A CB -0.556 18.427 19.000 -0.028 0.000 0.818 71 A HN 0.464 nan 8.150 nan 0.000 0.443 72 D N -0.642 119.693 120.400 -0.109 0.000 2.219 72 D HA -0.078 4.562 4.640 0.000 0.000 0.205 72 D C 1.821 178.031 176.300 -0.149 0.000 0.970 72 D CA 1.866 55.805 54.000 -0.101 0.000 0.851 72 D CB -0.221 40.542 40.800 -0.061 0.000 0.943 72 D HN 0.634 nan 8.370 nan 0.000 0.488 73 T N -3.864 110.534 114.554 -0.261 0.000 3.054 73 T HA 0.380 4.730 4.350 0.000 0.000 0.255 73 T C 1.388 176.001 174.700 -0.144 0.000 1.035 73 T CA 0.324 62.279 62.100 -0.242 0.000 0.941 73 T CB 0.632 69.234 68.868 -0.444 0.000 1.026 73 T HN 0.124 nan 8.240 nan 0.000 0.533 74 G N 1.960 110.689 108.800 -0.118 0.000 2.272 74 G HA2 -0.240 3.721 3.960 0.000 0.000 0.280 74 G HA3 -0.240 3.721 3.960 0.000 0.000 0.280 74 G C -0.287 174.587 174.900 -0.044 0.000 1.067 74 G CA 0.040 45.101 45.100 -0.065 0.000 0.902 74 G HN 0.679 nan 8.290 nan 0.000 0.500 75 K N -0.203 120.163 120.400 -0.057 0.000 2.156 75 K HA 0.457 4.777 4.320 0.000 0.000 0.254 75 K C 0.442 177.037 176.600 -0.008 0.000 0.950 75 K CA -0.808 55.476 56.287 -0.005 0.000 0.849 75 K CB 1.811 34.328 32.500 0.030 0.000 1.100 75 K HN 0.353 nan 8.250 nan 0.000 0.434 76 E N 1.881 122.089 120.200 0.014 0.000 2.415 76 E HA -0.010 4.341 4.350 0.000 0.000 0.262 76 E C -1.161 175.432 176.600 -0.011 0.000 1.038 76 E CA -0.349 56.055 56.400 0.007 0.000 0.921 76 E CB 0.537 30.258 29.700 0.035 0.000 0.950 76 E HN 0.218 nan 8.360 nan 0.000 0.438 77 L N 5.761 126.957 121.223 -0.045 0.000 2.305 77 L HA 0.342 4.682 4.340 0.000 0.000 0.284 77 L C -1.735 175.058 176.870 -0.127 0.000 1.013 77 L CA -0.577 54.204 54.840 -0.097 0.000 0.819 77 L CB 1.045 43.019 42.059 -0.142 0.000 1.227 77 L HN 0.528 nan 8.230 nan 0.000 0.417 78 Y N 3.571 123.717 120.300 -0.256 0.000 2.377 78 Y HA 0.722 5.273 4.550 0.000 0.000 0.339 78 Y C 0.394 176.054 175.900 -0.400 0.000 1.011 78 Y CA -0.516 57.419 58.100 -0.275 0.000 1.093 78 Y CB 1.883 40.249 38.460 -0.158 0.000 1.201 78 Y HN 0.728 nan 8.280 nan 0.000 0.455 79 G N 3.562 111.817 108.800 -0.909 0.000 2.322 79 G HA2 0.401 4.361 3.960 0.000 0.000 0.309 79 G HA3 0.401 4.361 3.960 0.000 0.000 0.309 79 G C -2.010 172.758 174.900 -0.220 0.000 1.121 79 G CA -0.310 44.148 45.100 -1.069 0.000 0.886 79 G HN 0.804 nan 8.290 nan 0.000 0.447 80 H N 0.313 119.391 119.070 0.014 0.000 3.018 80 H HA 0.640 5.196 4.556 0.000 0.000 0.334 80 H C -0.897 174.603 175.328 0.286 0.000 0.983 80 H CA -0.309 55.868 56.048 0.214 0.000 1.363 80 H CB 2.152 32.047 29.762 0.221 0.000 1.668 80 H HN 0.634 nan 8.280 nan 0.000 0.513 81 T N 5.066 119.637 114.554 0.028 0.000 2.982 81 T HA 0.233 4.583 4.350 0.000 0.000 0.321 81 T C 0.572 175.327 174.700 0.093 0.000 1.229 81 T CA -0.675 61.400 62.100 -0.041 0.000 1.044 81 T CB 0.992 69.514 68.868 -0.576 0.000 1.184 81 T HN 0.566 nan 8.240 nan 0.000 0.477 82 L N 2.922 124.145 121.223 -0.001 0.000 2.072 82 L HA 0.297 4.637 4.340 0.000 0.000 0.205 82 L C 0.403 177.341 176.870 0.114 0.000 1.079 82 L CA 0.661 55.462 54.840 -0.065 0.000 0.752 82 L CB 0.056 41.891 42.059 -0.372 0.000 0.906 82 L HN 0.385 nan 8.230 nan 0.000 0.436 83 V N -1.029 118.898 119.914 0.022 0.000 2.443 83 V HA 0.366 4.486 4.120 0.000 0.000 0.293 83 V C -1.472 174.652 176.094 0.051 0.000 1.021 83 V CA -0.554 61.699 62.300 -0.079 0.000 0.848 83 V CB 2.021 33.657 31.823 -0.310 0.000 0.998 83 V HN 0.235 nan 8.190 nan 0.000 0.424 84 W N 5.519 126.758 121.300 -0.101 0.000 3.573 84 W HA 0.453 5.114 4.660 0.000 0.000 0.306 84 W C 0.918 177.565 176.519 0.214 0.000 1.227 84 W CA -0.971 56.404 57.345 0.051 0.000 1.212 84 W CB 1.291 30.752 29.460 0.001 0.000 1.331 84 W HN 0.795 nan 8.180 nan 0.000 0.524 85 H N 1.353 120.459 119.070 0.059 0.000 2.495 85 H HA 0.099 4.655 4.556 0.000 0.000 0.287 85 H C 0.279 175.305 175.328 -0.502 0.000 1.033 85 H CA 1.143 57.128 56.048 -0.105 0.000 1.307 85 H CB -0.081 29.647 29.762 -0.057 0.000 1.401 85 H HN 0.117 nan 8.280 nan 0.000 0.555 86 S N 0.079 114.688 115.700 -1.818 0.000 2.646 86 S HA 0.152 4.622 4.470 0.000 0.000 0.276 86 S C 0.047 173.965 174.600 -1.136 0.000 1.222 86 S CA -0.396 56.831 58.200 -1.622 0.000 1.014 86 S CB 0.691 62.607 63.200 -2.141 0.000 0.991 86 S HN 0.569 nan 8.310 nan 0.000 0.533 87 Q N -0.245 119.156 119.800 -0.665 0.000 2.453 87 Q HA -0.221 4.119 4.340 0.000 0.000 0.294 87 Q C -1.149 174.697 176.000 -0.257 0.000 1.295 87 Q CA 0.296 55.915 55.803 -0.307 0.000 0.853 87 Q CB -1.371 27.318 28.738 -0.082 0.000 1.193 87 Q HN 0.463 nan 8.270 nan 0.000 0.461 88 L N 0.456 121.433 121.223 -0.410 0.000 2.287 88 L HA 0.504 4.844 4.340 0.000 0.000 0.287 88 L C -2.277 174.246 176.870 -0.579 0.000 1.022 88 L CA -1.929 52.549 54.840 -0.603 0.000 0.814 88 L CB 1.059 42.723 42.059 -0.659 0.000 1.217 88 L HN -0.198 nan 8.230 nan 0.000 0.420 89 P HA 0.108 nan 4.420 nan 0.000 0.267 89 P C -0.112 176.871 177.300 -0.528 0.000 1.200 89 P CA -0.094 62.733 63.100 -0.456 0.000 0.772 89 P CB 0.622 32.104 31.700 -0.364 0.000 0.855 90 D N 1.285 121.523 120.400 -0.269 0.000 2.158 90 D HA -0.176 4.464 4.640 0.000 0.000 0.197 90 D C 1.826 178.033 176.300 -0.154 0.000 0.995 90 D CA 1.221 55.103 54.000 -0.196 0.000 0.846 90 D CB -0.492 40.259 40.800 -0.082 0.000 0.941 90 D HN 0.621 nan 8.370 nan 0.000 0.456 91 W N 1.392 122.633 121.300 -0.099 0.000 2.342 91 W HA -0.120 4.540 4.660 0.000 0.000 0.297 91 W C 1.832 178.313 176.519 -0.063 0.000 1.213 91 W CA 1.145 58.451 57.345 -0.066 0.000 1.251 91 W CB -0.962 28.473 29.460 -0.040 0.000 1.136 91 W HN -0.040 nan 8.180 nan 0.000 0.526 92 A N 1.775 124.019 122.820 -0.960 0.000 1.897 92 A HA -0.128 4.192 4.320 0.000 0.000 0.215 92 A C 2.130 179.513 177.584 -0.335 0.000 1.181 92 A CA 1.730 53.214 52.037 -0.922 0.000 0.620 92 A CB -0.780 17.256 19.000 -1.608 0.000 0.821 92 A HN 0.304 nan 8.150 nan 0.000 0.443 93 K N 0.138 120.287 120.400 -0.419 0.000 2.211 93 K HA -0.125 4.195 4.320 0.000 0.000 0.204 93 K C 1.075 177.542 176.600 -0.222 0.000 1.047 93 K CA 1.338 57.425 56.287 -0.334 0.000 0.935 93 K CB -0.187 32.112 32.500 -0.335 0.000 0.728 93 K HN 0.371 nan 8.250 nan 0.000 0.452 94 N N 0.491 119.117 118.700 -0.123 0.000 2.494 94 N HA 0.016 4.756 4.740 0.000 0.000 0.182 94 N C 0.407 175.914 175.510 -0.004 0.000 1.076 94 N CA 0.538 53.556 53.050 -0.052 0.000 0.908 94 N CB 0.096 38.584 38.487 0.002 0.000 0.967 94 N HN 0.117 nan 8.380 nan 0.000 0.449 95 L N 0.534 121.790 121.223 0.055 0.000 2.421 95 L HA 0.287 4.627 4.340 0.000 0.000 0.263 95 L C 0.352 177.257 176.870 0.058 0.000 1.122 95 L CA -0.327 54.593 54.840 0.133 0.000 0.804 95 L CB 0.663 42.886 42.059 0.273 0.000 1.150 95 L HN 0.005 nan 8.230 nan 0.000 0.457 96 N N -0.353 118.390 118.700 0.072 0.000 2.647 96 N HA 0.423 5.164 4.740 0.000 0.000 0.266 96 N C 0.057 175.614 175.510 0.079 0.000 1.373 96 N CA 0.327 53.373 53.050 -0.007 0.000 0.807 96 N CB 2.019 40.470 38.487 -0.059 0.000 1.513 96 N HN 0.798 nan 8.380 nan 0.000 0.505 97 G N 1.070 109.897 108.800 0.044 0.000 2.627 97 G HA2 -0.386 3.574 3.960 0.000 0.000 0.312 97 G HA3 -0.386 3.574 3.960 0.000 0.000 0.312 97 G C 1.068 176.053 174.900 0.143 0.000 1.299 97 G CA 1.334 46.481 45.100 0.078 0.000 0.989 97 G HN 0.848 nan 8.290 nan 0.000 0.547 98 S N 0.174 115.941 115.700 0.112 0.000 2.423 98 S HA 0.234 4.704 4.470 0.000 0.000 0.231 98 S C 2.616 177.296 174.600 0.132 0.000 1.014 98 S CA 1.874 60.145 58.200 0.118 0.000 0.965 98 S CB -0.444 62.807 63.200 0.085 0.000 0.785 98 S HN 1.981 nan 8.310 nan 0.000 0.495 99 A N 1.164 124.065 122.820 0.136 0.000 1.898 99 A HA 0.096 4.417 4.320 0.000 0.000 0.216 99 A C 1.921 179.618 177.584 0.190 0.000 1.181 99 A CA 1.298 53.422 52.037 0.145 0.000 0.620 99 A CB -0.991 18.088 19.000 0.131 0.000 0.819 99 A HN 0.589 nan 8.150 nan 0.000 0.442 100 F N 0.539 120.526 119.950 0.061 0.000 2.128 100 F HA -0.079 4.448 4.527 0.000 0.000 0.295 100 F C 2.200 178.069 175.800 0.114 0.000 1.100 100 F CA 1.958 59.984 58.000 0.043 0.000 1.260 100 F CB -0.226 38.735 39.000 -0.065 0.000 1.009 100 F HN 0.392 nan 8.300 nan 0.000 0.476 101 E N -0.566 119.770 120.200 0.228 0.000 2.097 101 E HA -0.274 4.076 4.350 0.000 0.000 0.196 101 E C 2.384 179.041 176.600 0.095 0.000 1.000 101 E CA 1.446 57.945 56.400 0.165 0.000 0.804 101 E CB -0.393 29.422 29.700 0.192 0.000 0.740 101 E HN 0.404 nan 8.360 nan 0.000 0.454 102 S N -0.382 115.379 115.700 0.102 0.000 2.359 102 S HA -0.208 4.263 4.470 0.000 0.000 0.224 102 S C 2.012 176.680 174.600 0.113 0.000 1.035 102 S CA 1.457 59.716 58.200 0.099 0.000 1.018 102 S CB -0.313 62.947 63.200 0.101 0.000 0.876 102 S HN 0.438 nan 8.310 nan 0.000 0.448 103 A N 1.507 124.402 122.820 0.126 0.000 1.902 103 A HA -0.048 4.272 4.320 0.000 0.000 0.217 103 A C 2.272 180.006 177.584 0.249 0.000 1.181 103 A CA 1.774 53.960 52.037 0.249 0.000 0.623 103 A CB -0.743 18.460 19.000 0.339 0.000 0.818 103 A HN 0.695 nan 8.150 nan 0.000 0.443 104 M N -0.341 119.337 119.600 0.130 0.000 2.086 104 M HA -0.135 4.345 4.480 0.000 0.000 0.261 104 M C 1.949 178.323 176.300 0.124 0.000 1.067 104 M CA 2.057 57.504 55.300 0.245 0.000 1.116 104 M CB -0.228 32.512 32.600 0.233 0.000 1.348 104 M HN 0.211 nan 8.290 nan 0.000 0.407 105 V N 1.229 121.200 119.914 0.095 0.000 2.343 105 V HA -0.274 3.846 4.120 0.000 0.000 0.247 105 V C 2.087 178.195 176.094 0.023 0.000 1.051 105 V CA 2.238 64.568 62.300 0.051 0.000 1.036 105 V CB -1.183 30.675 31.823 0.058 0.000 0.654 105 V HN 0.611 nan 8.190 nan 0.000 0.451 106 N N -0.222 118.518 118.700 0.066 0.000 2.188 106 N HA -0.213 4.527 4.740 0.000 0.000 0.184 106 N C 1.837 177.383 175.510 0.060 0.000 1.018 106 N CA 1.840 54.935 53.050 0.076 0.000 0.858 106 N CB -0.263 38.312 38.487 0.146 0.000 0.989 106 N HN 0.663 nan 8.380 nan 0.000 0.426 107 H N -0.611 118.406 119.070 -0.088 0.000 2.293 107 H HA 0.012 4.568 4.556 0.000 0.000 0.300 107 H C 1.903 177.069 175.328 -0.269 0.000 1.082 107 H CA 1.999 57.875 56.048 -0.286 0.000 1.308 107 H CB -0.400 28.708 29.762 -1.090 0.000 1.375 107 H HN 0.042 nan 8.280 nan 0.000 0.495 108 V N -0.058 119.724 119.914 -0.220 0.000 2.255 108 V HA -0.324 3.796 4.120 0.000 0.000 0.247 108 V C 2.419 178.322 176.094 -0.318 0.000 1.051 108 V CA 2.397 64.520 62.300 -0.296 0.000 1.018 108 V CB -0.867 30.838 31.823 -0.196 0.000 0.641 108 V HN 0.590 nan 8.190 nan 0.000 0.445 109 T N -0.388 114.041 114.554 -0.208 0.000 2.708 109 T HA -0.181 4.170 4.350 0.000 0.000 0.266 109 T C 2.002 176.561 174.700 -0.236 0.000 1.037 109 T CA 1.280 63.270 62.100 -0.184 0.000 1.146 109 T CB -0.230 68.571 68.868 -0.111 0.000 0.865 109 T HN 0.308 nan 8.240 nan 0.000 0.435 110 K N 0.844 121.070 120.400 -0.290 0.000 2.057 110 K HA 0.036 4.356 4.320 0.000 0.000 0.206 110 K C 2.395 178.758 176.600 -0.395 0.000 1.050 110 K CA 0.735 56.758 56.287 -0.441 0.000 0.935 110 K CB -0.918 31.073 32.500 -0.850 0.000 0.715 110 K HN 0.262 nan 8.250 nan 0.000 0.439 111 V N 1.484 121.182 119.914 -0.360 0.000 2.379 111 V HA -0.169 3.952 4.120 0.000 0.000 0.245 111 V C 2.484 178.534 176.094 -0.073 0.000 1.044 111 V CA 1.802 64.018 62.300 -0.139 0.000 1.036 111 V CB -0.754 30.928 31.823 -0.235 0.000 0.664 111 V HN 0.256 nan 8.190 nan 0.000 0.453 112 A N -0.089 122.557 122.820 -0.291 0.000 1.902 112 A HA -0.251 4.069 4.320 0.000 0.000 0.217 112 A C 2.009 179.581 177.584 -0.020 0.000 1.181 112 A CA 2.035 53.968 52.037 -0.172 0.000 0.623 112 A CB -0.642 18.152 19.000 -0.344 0.000 0.818 112 A HN 0.519 nan 8.150 nan 0.000 0.443 113 D N -1.375 118.947 120.400 -0.131 0.000 2.117 113 D HA -0.161 4.479 4.640 0.000 0.000 0.197 113 D C 1.734 177.904 176.300 -0.216 0.000 0.987 113 D CA 1.760 55.674 54.000 -0.143 0.000 0.829 113 D CB -0.526 40.175 40.800 -0.166 0.000 0.961 113 D HN 0.718 nan 8.370 nan 0.000 0.460 114 H N -0.781 118.019 119.070 -0.450 0.000 2.352 114 H HA -0.114 4.442 4.556 0.000 0.000 0.299 114 H C 1.144 176.032 175.328 -0.733 0.000 1.097 114 H CA 1.473 57.035 56.048 -0.810 0.000 1.311 114 H CB -0.208 28.579 29.762 -1.625 0.000 1.377 114 H HN 0.063 nan 8.280 nan 0.000 0.504 115 F N 0.600 120.456 119.950 -0.158 0.000 2.664 115 F HA 0.198 4.726 4.527 0.000 0.000 0.303 115 F C 0.763 176.533 175.800 -0.050 0.000 1.092 115 F CA -0.169 57.779 58.000 -0.086 0.000 1.305 115 F CB -0.158 38.918 39.000 0.125 0.000 1.054 115 F HN 0.152 nan 8.300 nan 0.000 0.565 116 E N 0.286 120.516 120.200 0.050 0.000 2.452 116 E HA 0.270 4.620 4.350 0.000 0.000 0.261 116 E C 1.413 178.010 176.600 -0.006 0.000 0.987 116 E CA 0.948 57.374 56.400 0.042 0.000 0.926 116 E CB 0.296 29.987 29.700 -0.014 0.000 0.934 116 E HN 0.494 nan 8.360 nan 0.000 0.452 117 G N 3.998 112.802 108.800 0.007 0.000 2.205 117 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 117 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 117 G C 0.793 175.682 174.900 -0.017 0.000 0.980 117 G CA 0.801 45.893 45.100 -0.014 0.000 0.632 117 G HN 0.612 nan 8.290 nan 0.000 0.533 118 K N -0.785 119.613 120.400 -0.003 0.000 2.309 118 K HA 0.382 4.702 4.320 0.000 0.000 0.210 118 K C 0.965 177.526 176.600 -0.065 0.000 1.114 118 K CA 0.466 56.748 56.287 -0.008 0.000 0.912 118 K CB 0.506 33.038 32.500 0.053 0.000 1.198 118 K HN 0.158 nan 8.250 nan 0.000 0.471 119 V N 2.381 122.234 119.914 -0.103 0.000 2.479 119 V HA 0.017 4.137 4.120 0.000 0.000 0.281 119 V C 0.952 176.894 176.094 -0.254 0.000 1.031 119 V CA 0.240 62.343 62.300 -0.329 0.000 1.038 119 V CB 1.029 32.434 31.823 -0.697 0.000 0.981 119 V HN 0.390 nan 8.190 nan 0.000 0.478 120 A N 4.439 127.115 122.820 -0.240 0.000 1.984 120 A HA 0.263 4.583 4.320 0.000 0.000 0.214 120 A C 0.990 178.480 177.584 -0.156 0.000 1.173 120 A CA 0.509 52.465 52.037 -0.135 0.000 0.673 120 A CB 0.167 19.126 19.000 -0.068 0.000 0.830 120 A HN 0.697 nan 8.150 nan 0.000 0.453 121 S N -2.388 113.108 115.700 -0.341 0.000 2.536 121 S HA 0.516 4.987 4.470 0.000 0.000 0.271 121 S C -1.650 172.512 174.600 -0.730 0.000 1.134 121 S CA -0.517 57.458 58.200 -0.376 0.000 0.897 121 S CB 0.925 63.933 63.200 -0.320 0.000 1.094 121 S HN 0.417 nan 8.310 nan 0.000 0.473 122 W N 1.178 122.249 121.300 -0.381 0.000 2.632 122 W HA 0.391 5.051 4.660 0.000 0.000 0.328 122 W C -0.794 175.555 176.519 -0.284 0.000 1.044 122 W CA -0.530 56.597 57.345 -0.363 0.000 1.225 122 W CB 1.085 30.417 29.460 -0.214 0.000 1.396 122 W HN 0.483 nan 8.180 nan 0.000 0.499 123 D N 2.956 123.424 120.400 0.113 0.000 2.398 123 D HA 0.029 4.669 4.640 0.000 0.000 0.250 123 D C 1.166 177.515 176.300 0.083 0.000 1.287 123 D CA 0.316 54.422 54.000 0.177 0.000 0.992 123 D CB 0.991 41.952 40.800 0.269 0.000 1.071 123 D HN 0.103 nan 8.370 nan 0.000 0.514 124 V N 1.974 121.833 119.914 -0.092 0.000 2.307 124 V HA -0.120 4.000 4.120 0.000 0.000 0.245 124 V C 1.112 177.025 176.094 -0.303 0.000 1.045 124 V CA 1.021 63.082 62.300 -0.399 0.000 1.024 124 V CB 0.095 31.287 31.823 -1.052 0.000 0.651 124 V HN 0.260 nan 8.190 nan 0.000 0.449 125 V N 0.591 120.403 119.914 -0.170 0.000 2.588 125 V HA 0.499 4.619 4.120 0.000 0.000 0.304 125 V C -0.847 175.298 176.094 0.084 0.000 1.042 125 V CA -0.715 61.593 62.300 0.015 0.000 0.877 125 V CB 1.861 33.762 31.823 0.130 0.000 0.996 125 V HN 0.458 nan 8.190 nan 0.000 0.425 126 N N 2.315 121.070 118.700 0.092 0.000 2.354 126 N HA 0.393 5.134 4.740 0.000 0.000 0.287 126 N C -0.300 175.349 175.510 0.231 0.000 1.016 126 N CA -0.427 52.644 53.050 0.034 0.000 0.871 126 N CB 1.343 39.637 38.487 -0.322 0.000 1.299 126 N HN 0.742 nan 8.380 nan 0.000 0.482 127 E N 1.153 121.478 120.200 0.207 0.000 2.320 127 E HA -0.246 4.104 4.350 0.000 0.000 0.234 127 E C -0.014 176.727 176.600 0.236 0.000 1.183 127 E CA 0.560 57.140 56.400 0.301 0.000 0.713 127 E CB -1.407 28.667 29.700 0.623 0.000 1.226 127 E HN 0.616 nan 8.360 nan 0.000 0.382 128 A N -0.376 122.497 122.820 0.089 0.000 2.119 128 A HA 0.160 4.480 4.320 0.000 0.000 0.216 128 A C 0.520 177.850 177.584 -0.424 0.000 1.152 128 A CA 0.699 52.642 52.037 -0.156 0.000 0.708 128 A CB 0.156 18.918 19.000 -0.396 0.000 0.805 128 A HN 0.238 nan 8.150 nan 0.000 0.460 129 F N -1.202 118.750 119.950 0.004 0.000 2.509 129 F HA 0.661 5.188 4.527 0.000 0.000 0.334 129 F C 0.568 176.328 175.800 -0.066 0.000 1.060 129 F CA -0.637 57.342 58.000 -0.034 0.000 0.997 129 F CB 1.342 40.309 39.000 -0.056 0.000 1.271 129 F HN 0.028 nan 8.300 nan 0.000 0.488 130 A N 0.461 123.379 122.820 0.164 0.000 2.330 130 A HA 0.529 4.849 4.320 0.000 0.000 0.327 130 A C -1.186 176.427 177.584 0.048 0.000 1.155 130 A CA -0.855 51.222 52.037 0.068 0.000 0.803 130 A CB 0.347 19.384 19.000 0.062 0.000 1.208 130 A HN 0.638 nan 8.150 nan 0.000 0.477 131 D N 1.148 121.563 120.400 0.025 0.000 2.493 131 D HA 0.368 5.008 4.640 0.000 0.000 0.240 131 D C 1.342 177.666 176.300 0.041 0.000 1.142 131 D CA 2.136 56.156 54.000 0.033 0.000 0.872 131 D CB 0.623 41.467 40.800 0.074 0.000 1.173 131 D HN 1.202 nan 8.370 nan 0.000 0.467 132 G N 0.938 109.757 108.800 0.031 0.000 2.175 132 G HA2 0.086 4.046 3.960 0.000 0.000 0.244 132 G HA3 0.086 4.046 3.960 0.000 0.000 0.244 132 G C 0.633 175.552 174.900 0.032 0.000 0.982 132 G CA 0.162 45.280 45.100 0.030 0.000 0.641 132 G HN 1.390 nan 8.290 nan 0.000 0.527 133 G N -1.695 107.131 108.800 0.043 0.000 2.570 133 G HA2 0.560 4.520 3.960 0.000 0.000 0.686 133 G HA3 0.560 4.520 3.960 0.000 0.000 0.686 133 G C 1.052 176.013 174.900 0.102 0.000 1.257 133 G CA 0.908 46.042 45.100 0.056 0.000 0.846 133 G HN 2.613 nan 8.290 nan 0.000 0.627 134 G N 0.239 109.131 108.800 0.153 0.000 2.693 134 G HA2 0.217 4.177 3.960 0.000 0.000 0.226 134 G HA3 0.217 4.177 3.960 0.000 0.000 0.226 134 G C 0.022 175.074 174.900 0.254 0.000 1.354 134 G CA 0.347 45.561 45.100 0.190 0.000 0.873 134 G HN 1.378 nan 8.290 nan 0.000 0.562 135 R N 0.239 120.814 120.500 0.124 0.000 2.490 135 R HA 0.378 4.719 4.340 0.000 0.000 0.278 135 R C 1.200 177.498 176.300 -0.004 0.000 1.069 135 R CA -0.689 55.409 56.100 -0.002 0.000 1.080 135 R CB 0.655 30.940 30.300 -0.025 0.000 1.030 135 R HN 0.805 nan 8.270 nan 0.000 0.491 136 R N 1.577 122.044 120.500 -0.056 0.000 2.583 136 R HA -0.113 4.227 4.340 0.000 0.000 0.274 136 R C 0.395 176.657 176.300 -0.064 0.000 0.998 136 R CA 0.575 56.636 56.100 -0.064 0.000 1.081 136 R CB 0.553 30.778 30.300 -0.124 0.000 0.940 136 R HN 0.402 nan 8.270 nan 0.000 0.413 137 Q N 1.866 121.628 119.800 -0.064 0.000 2.282 137 Q HA 0.008 4.348 4.340 0.000 0.000 0.206 137 Q C -0.470 175.481 176.000 -0.081 0.000 0.878 137 Q CA 0.490 56.261 55.803 -0.055 0.000 0.944 137 Q CB 0.744 29.466 28.738 -0.027 0.000 1.100 137 Q HN 0.728 nan 8.270 nan 0.000 0.509 138 D N -1.346 118.979 120.400 -0.125 0.000 2.804 138 D HA 0.073 4.713 4.640 0.000 0.000 0.308 138 D C -0.495 175.704 176.300 -0.168 0.000 1.371 138 D CA -0.319 53.605 54.000 -0.127 0.000 0.823 138 D CB 0.097 40.846 40.800 -0.085 0.000 1.126 138 D HN -0.184 nan 8.370 nan 0.000 0.467 139 S N -0.428 115.167 115.700 -0.174 0.000 2.449 139 S HA 0.591 5.061 4.470 0.000 0.000 0.310 139 S C 1.351 175.830 174.600 -0.203 0.000 1.096 139 S CA -0.061 58.060 58.200 -0.133 0.000 1.095 139 S CB 1.375 64.530 63.200 -0.074 0.000 1.007 139 S HN 0.237 nan 8.310 nan 0.000 0.474 140 A N 4.787 127.421 122.820 -0.309 0.000 1.948 140 A HA 0.005 4.325 4.320 0.000 0.000 0.220 140 A C 1.425 178.563 177.584 -0.744 0.000 1.177 140 A CA 1.669 53.339 52.037 -0.611 0.000 0.636 140 A CB -0.889 17.638 19.000 -0.789 0.000 0.815 140 A HN 0.857 nan 8.150 nan 0.000 0.449 141 F N -0.795 118.941 119.950 -0.356 0.000 2.128 141 F HA -0.106 4.421 4.527 0.000 0.000 0.295 141 F C 2.608 178.073 175.800 -0.558 0.000 1.100 141 F CA 1.599 59.289 58.000 -0.516 0.000 1.260 141 F CB -0.742 37.629 39.000 -1.048 0.000 1.009 141 F HN 0.242 nan 8.300 nan 0.000 0.476 142 Q N 0.694 120.353 119.800 -0.236 0.000 2.061 142 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 142 Q C 2.048 178.021 176.000 -0.045 0.000 0.984 142 Q CA 1.909 57.719 55.803 0.013 0.000 0.846 142 Q CB -0.349 28.425 28.738 0.059 0.000 0.902 142 Q HN 0.485 nan 8.270 nan 0.000 0.421 143 Q N -0.531 119.178 119.800 -0.152 0.000 2.079 143 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 143 Q C 1.968 177.852 176.000 -0.193 0.000 0.974 143 Q CA 1.511 57.214 55.803 -0.167 0.000 0.840 143 Q CB 0.025 28.636 28.738 -0.213 0.000 0.898 143 Q HN 0.277 nan 8.270 nan 0.000 0.430 144 K N -0.162 120.046 120.400 -0.320 0.000 2.243 144 K HA 0.050 4.371 4.320 0.000 0.000 0.201 144 K C 1.667 178.203 176.600 -0.107 0.000 1.051 144 K CA 0.686 56.775 56.287 -0.329 0.000 0.970 144 K CB 0.404 32.448 32.500 -0.761 0.000 0.755 144 K HN 0.135 nan 8.250 nan 0.000 0.465 145 L N -0.909 120.310 121.223 -0.007 0.000 2.717 145 L HA 0.246 4.586 4.340 0.000 0.000 0.239 145 L C 0.928 177.909 176.870 0.185 0.000 1.086 145 L CA -0.001 54.932 54.840 0.155 0.000 0.897 145 L CB 0.264 42.508 42.059 0.309 0.000 1.214 145 L HN 0.288 nan 8.230 nan 0.000 0.508 146 G N 0.972 109.875 108.800 0.172 0.000 2.693 146 G HA2 -0.310 3.650 3.960 0.000 0.000 0.226 146 G HA3 -0.310 3.650 3.960 0.000 0.000 0.226 146 G C 0.276 175.339 174.900 0.272 0.000 1.354 146 G CA 0.068 45.274 45.100 0.177 0.000 0.873 146 G HN 0.149 nan 8.290 nan 0.000 0.562 147 N N 0.601 119.403 118.700 0.169 0.000 2.137 147 N HA -0.121 4.619 4.740 0.000 0.000 0.190 147 N C 2.385 177.954 175.510 0.098 0.000 1.017 147 N CA 2.241 55.364 53.050 0.122 0.000 0.859 147 N CB -0.690 37.850 38.487 0.089 0.000 1.002 147 N HN 1.128 nan 8.380 nan 0.000 0.428 148 G N 0.068 108.952 108.800 0.140 0.000 2.679 148 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 148 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 148 G C 1.255 176.243 174.900 0.147 0.000 1.137 148 G CA 0.491 45.666 45.100 0.124 0.000 0.787 148 G HN 0.560 nan 8.290 nan 0.000 0.534 149 Y N 0.406 120.805 120.300 0.166 0.000 2.274 149 Y HA 0.005 4.555 4.550 0.000 0.000 0.290 149 Y C 2.225 178.242 175.900 0.195 0.000 1.145 149 Y CA 0.641 58.855 58.100 0.189 0.000 1.203 149 Y CB -0.348 38.263 38.460 0.251 0.000 0.984 149 Y HN 0.207 nan 8.280 nan 0.000 0.533 150 I N 1.011 121.288 120.570 -0.489 0.000 2.142 150 I HA -0.262 3.908 4.170 0.000 0.000 0.240 150 I C 2.669 178.993 176.117 0.345 0.000 1.078 150 I CA 2.073 63.282 61.300 -0.152 0.000 1.343 150 I CB -0.559 37.332 38.000 -0.182 0.000 1.046 150 I HN 0.341 nan 8.210 nan 0.000 0.405 151 E N 0.827 121.203 120.200 0.293 0.000 2.085 151 E HA -0.234 4.117 4.350 0.000 0.000 0.194 151 E C 2.047 178.702 176.600 0.091 0.000 0.994 151 E CA 2.143 58.569 56.400 0.043 0.000 0.801 151 E CB 0.028 29.614 29.700 -0.189 0.000 0.743 151 E HN 0.404 nan 8.360 nan 0.000 0.453 152 T N 0.598 115.220 114.554 0.113 0.000 2.684 152 T HA -0.200 4.150 4.350 0.000 0.000 0.267 152 T C 1.860 176.625 174.700 0.107 0.000 1.036 152 T CA 1.532 63.698 62.100 0.110 0.000 1.148 152 T CB -0.432 68.527 68.868 0.152 0.000 0.863 152 T HN 0.389 nan 8.240 nan 0.000 0.436 153 A N 0.826 123.725 122.820 0.130 0.000 1.877 153 A HA -0.025 4.295 4.320 0.000 0.000 0.216 153 A C 2.027 179.573 177.584 -0.063 0.000 1.186 153 A CA 1.449 53.496 52.037 0.017 0.000 0.620 153 A CB -1.080 17.906 19.000 -0.023 0.000 0.822 153 A HN 0.456 nan 8.150 nan 0.000 0.443 154 F N -0.144 119.828 119.950 0.036 0.000 2.102 154 F HA -0.152 4.375 4.527 0.000 0.000 0.298 154 F C 2.652 178.446 175.800 -0.011 0.000 1.105 154 F CA 1.910 59.930 58.000 0.033 0.000 1.239 154 F CB -0.284 38.775 39.000 0.098 0.000 0.991 154 F HN 0.102 nan 8.300 nan 0.000 0.474 155 R N -0.107 120.479 120.500 0.143 0.000 2.081 155 R HA -0.122 4.218 4.340 0.000 0.000 0.235 155 R C 2.413 178.726 176.300 0.021 0.000 1.131 155 R CA 1.160 57.293 56.100 0.055 0.000 0.960 155 R CB -0.808 29.501 30.300 0.014 0.000 0.856 155 R HN 0.293 nan 8.270 nan 0.000 0.436 156 A N 1.310 124.132 122.820 0.004 0.000 1.902 156 A HA -0.103 4.218 4.320 0.000 0.000 0.217 156 A C 2.376 179.916 177.584 -0.073 0.000 1.181 156 A CA 1.635 53.653 52.037 -0.031 0.000 0.623 156 A CB -0.569 18.412 19.000 -0.032 0.000 0.818 156 A HN 0.392 nan 8.150 nan 0.000 0.443 157 A N -0.171 122.585 122.820 -0.107 0.000 1.902 157 A HA -0.155 4.165 4.320 0.000 0.000 0.217 157 A C 2.187 179.733 177.584 -0.064 0.000 1.181 157 A CA 2.135 54.077 52.037 -0.159 0.000 0.623 157 A CB -0.434 18.419 19.000 -0.246 0.000 0.818 157 A HN 0.449 nan 8.150 nan 0.000 0.443 158 R N 0.272 120.772 120.500 -0.001 0.000 2.096 158 R HA 0.013 4.353 4.340 0.000 0.000 0.235 158 R C 2.087 178.390 176.300 0.005 0.000 1.127 158 R CA 1.849 57.966 56.100 0.028 0.000 0.968 158 R CB -0.949 29.385 30.300 0.057 0.000 0.861 158 R HN 0.385 nan 8.270 nan 0.000 0.440 159 A N 0.064 122.879 122.820 -0.009 0.000 1.933 159 A HA -0.033 4.287 4.320 0.000 0.000 0.218 159 A C 2.333 179.900 177.584 -0.028 0.000 1.175 159 A CA 1.807 53.834 52.037 -0.016 0.000 0.628 159 A CB -0.927 18.062 19.000 -0.018 0.000 0.814 159 A HN 0.480 nan 8.150 nan 0.000 0.444 160 A N -1.391 121.401 122.820 -0.047 0.000 1.898 160 A HA 0.055 4.375 4.320 0.000 0.000 0.214 160 A C 1.010 178.573 177.584 -0.037 0.000 1.183 160 A CA 1.426 53.427 52.037 -0.061 0.000 0.622 160 A CB -0.012 18.924 19.000 -0.106 0.000 0.824 160 A HN 0.377 nan 8.150 nan 0.000 0.444 161 D N -1.613 118.778 120.400 -0.015 0.000 2.420 161 D HA 0.376 5.016 4.640 0.000 0.000 0.255 161 D C -2.432 173.888 176.300 0.033 0.000 1.185 161 D CA -1.769 52.245 54.000 0.023 0.000 0.904 161 D CB 1.425 42.270 40.800 0.076 0.000 1.102 161 D HN -0.056 nan 8.370 nan 0.000 0.534 162 P HA -0.035 nan 4.420 nan 0.000 0.225 162 P C 1.036 178.358 177.300 0.037 0.000 1.148 162 P CA 1.112 64.227 63.100 0.025 0.000 0.779 162 P CB 0.413 32.121 31.700 0.014 0.000 0.780 163 T N -5.732 108.847 114.554 0.043 0.000 2.959 163 T HA 0.436 4.786 4.350 0.000 0.000 0.254 163 T C 0.886 175.621 174.700 0.058 0.000 1.003 163 T CA -0.140 61.987 62.100 0.044 0.000 0.950 163 T CB -0.408 68.478 68.868 0.030 0.000 1.090 163 T HN -0.013 nan 8.240 nan 0.000 0.503 164 A N 2.617 125.484 122.820 0.080 0.000 2.483 164 A HA 0.448 4.768 4.320 0.000 0.000 0.238 164 A C 0.324 177.969 177.584 0.102 0.000 1.070 164 A CA -0.304 51.788 52.037 0.092 0.000 0.770 164 A CB 0.176 19.285 19.000 0.181 0.000 1.008 164 A HN 0.258 nan 8.150 nan 0.000 0.497 165 K N 1.819 122.264 120.400 0.075 0.000 2.379 165 K HA 0.249 4.569 4.320 0.000 0.000 0.284 165 K C -0.725 175.959 176.600 0.140 0.000 1.044 165 K CA 0.419 56.766 56.287 0.101 0.000 0.974 165 K CB 0.450 33.000 32.500 0.083 0.000 0.962 165 K HN 0.561 nan 8.250 nan 0.000 0.474 166 L N 4.250 125.601 121.223 0.212 0.000 2.276 166 L HA 0.328 4.668 4.340 0.000 0.000 0.286 166 L C -0.274 176.865 176.870 0.448 0.000 1.024 166 L CA -0.847 54.178 54.840 0.309 0.000 0.826 166 L CB 1.017 43.310 42.059 0.389 0.000 1.211 166 L HN 0.525 nan 8.230 nan 0.000 0.422 167 c N 3.529 122.347 118.600 0.363 0.000 2.397 167 c HA 0.608 5.178 4.570 0.000 0.000 0.343 167 c C 0.292 174.661 174.090 0.466 0.000 1.188 167 c CA -0.944 55.603 56.329 0.363 0.000 1.992 167 c CB 1.772 44.442 42.510 0.266 0.000 2.358 167 c HN 0.718 nan 8.230 nan 0.000 0.518 168 I N 2.371 123.171 120.570 0.384 0.000 2.412 168 I HA 0.465 4.635 4.170 0.000 0.000 0.296 168 I C -0.670 175.499 176.117 0.087 0.000 0.987 168 I CA 0.151 61.635 61.300 0.307 0.000 1.180 168 I CB 1.017 39.163 38.000 0.242 0.000 1.340 168 I HN 0.810 nan 8.210 nan 0.000 0.455 169 N N 4.971 123.712 118.700 0.068 0.000 2.238 169 N HA 0.510 5.251 4.740 0.000 0.000 0.302 169 N C -1.778 173.712 175.510 -0.034 0.000 1.072 169 N CA -0.394 52.646 53.050 -0.016 0.000 0.792 169 N CB 1.540 40.064 38.487 0.061 0.000 1.425 169 N HN 0.584 nan 8.380 nan 0.000 0.478 170 D N 0.011 120.344 120.400 -0.112 0.000 2.639 170 D HA 0.272 4.912 4.640 0.000 0.000 0.271 170 D C -1.435 174.856 176.300 -0.015 0.000 1.254 170 D CA -0.227 53.740 54.000 -0.054 0.000 0.810 170 D CB 1.113 41.866 40.800 -0.078 0.000 1.351 170 D HN 0.444 nan 8.370 nan 0.000 0.427 171 Y N -0.525 119.788 120.300 0.022 0.000 2.621 171 Y HA 0.537 5.087 4.550 0.000 0.000 0.334 171 Y C 0.599 176.534 175.900 0.058 0.000 1.074 171 Y CA -0.873 57.256 58.100 0.049 0.000 1.149 171 Y CB 0.603 39.149 38.460 0.142 0.000 1.302 171 Y HN 0.283 nan 8.280 nan 0.000 0.501 172 N N -0.693 118.135 118.700 0.214 0.000 2.714 172 N HA -0.167 4.573 4.740 0.000 0.000 0.250 172 N C -0.011 175.485 175.510 -0.024 0.000 1.117 172 N CA 1.306 54.408 53.050 0.086 0.000 0.719 172 N CB -1.496 37.058 38.487 0.111 0.000 1.081 172 N HN 0.929 nan 8.380 nan 0.000 0.557 173 V N -3.955 115.944 119.914 -0.025 0.000 3.176 173 V HA 0.355 4.475 4.120 0.000 0.000 0.332 173 V C 1.358 177.517 176.094 0.108 0.000 1.414 173 V CA 0.017 62.317 62.300 -0.000 0.000 1.133 173 V CB 0.673 32.431 31.823 -0.107 0.000 1.088 173 V HN -0.067 nan 8.190 nan 0.000 0.473 174 E N 2.326 122.471 120.200 -0.090 0.000 2.112 174 E HA 0.252 4.602 4.350 0.000 0.000 0.190 174 E C 1.587 177.923 176.600 -0.440 0.000 0.979 174 E CA 1.118 57.213 56.400 -0.507 0.000 0.814 174 E CB -0.227 28.779 29.700 -1.157 0.000 0.762 174 E HN 0.734 nan 8.360 nan 0.000 0.460 175 G N 0.127 108.784 108.800 -0.238 0.000 2.547 175 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 175 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 175 G C -0.431 174.466 174.900 -0.005 0.000 1.211 175 G CA -0.735 44.303 45.100 -0.104 0.000 0.950 175 G HN 0.047 nan 8.290 nan 0.000 0.504 176 I N 2.097 122.670 120.570 0.005 0.000 2.322 176 I HA 0.235 4.405 4.170 0.000 0.000 0.292 176 I C -0.181 175.928 176.117 -0.013 0.000 1.060 176 I CA -0.395 60.910 61.300 0.008 0.000 1.309 176 I CB 0.275 38.263 38.000 -0.021 0.000 1.415 176 I HN 0.674 nan 8.210 nan 0.000 0.492 177 N N 4.588 123.283 118.700 -0.009 0.000 3.344 177 N HA 0.465 5.205 4.740 0.000 0.000 0.296 177 N C 0.254 175.752 175.510 -0.021 0.000 1.571 177 N CA -0.467 52.574 53.050 -0.016 0.000 0.844 177 N CB 0.731 39.212 38.487 -0.010 0.000 1.718 177 N HN 0.247 nan 8.380 nan 0.000 0.589 178 A N -0.199 122.611 122.820 -0.017 0.000 1.933 178 A HA -0.126 4.194 4.320 0.000 0.000 0.218 178 A C 1.903 179.469 177.584 -0.029 0.000 1.175 178 A CA 1.734 53.760 52.037 -0.018 0.000 0.628 178 A CB -0.786 18.212 19.000 -0.002 0.000 0.814 178 A HN 0.709 nan 8.150 nan 0.000 0.444 179 K N 0.299 120.682 120.400 -0.027 0.000 2.002 179 K HA -0.154 4.166 4.320 0.000 0.000 0.209 179 K C 2.374 178.900 176.600 -0.124 0.000 1.048 179 K CA 1.830 58.084 56.287 -0.056 0.000 0.930 179 K CB -0.221 32.252 32.500 -0.044 0.000 0.714 179 K HN 0.603 nan 8.250 nan 0.000 0.438 180 S N 0.587 116.263 115.700 -0.040 0.000 2.423 180 S HA -0.101 4.369 4.470 0.000 0.000 0.231 180 S C 1.617 176.274 174.600 0.096 0.000 1.014 180 S CA 1.117 59.358 58.200 0.069 0.000 0.965 180 S CB -0.417 62.903 63.200 0.199 0.000 0.785 180 S HN 0.285 nan 8.310 nan 0.000 0.495 181 N N 2.201 120.892 118.700 -0.014 0.000 2.084 181 N HA 0.008 4.749 4.740 0.000 0.000 0.190 181 N C 1.946 177.415 175.510 -0.069 0.000 1.030 181 N CA 1.573 54.591 53.050 -0.053 0.000 0.849 181 N CB -0.908 37.534 38.487 -0.076 0.000 1.012 181 N HN 0.474 nan 8.380 nan 0.000 0.423 182 S N 1.078 116.677 115.700 -0.168 0.000 2.368 182 S HA -0.095 4.375 4.470 0.000 0.000 0.225 182 S C 1.905 176.124 174.600 -0.635 0.000 1.030 182 S CA 0.597 58.625 58.200 -0.287 0.000 0.999 182 S CB -0.372 62.697 63.200 -0.219 0.000 0.844 182 S HN 0.234 nan 8.310 nan 0.000 0.459 183 L N 0.784 121.476 121.223 -0.885 0.000 2.017 183 L HA -0.098 4.242 4.340 0.000 0.000 0.208 183 L C 2.011 178.813 176.870 -0.113 0.000 1.073 183 L CA 1.806 56.182 54.840 -0.773 0.000 0.745 183 L CB -0.978 40.811 42.059 -0.450 0.000 0.894 183 L HN 0.359 nan 8.230 nan 0.000 0.432 184 Y N 0.582 120.839 120.300 -0.072 0.000 2.128 184 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 184 Y C 2.291 178.053 175.900 -0.229 0.000 1.154 184 Y CA 2.203 60.120 58.100 -0.305 0.000 1.149 184 Y CB -0.379 37.775 38.460 -0.509 0.000 0.976 184 Y HN 0.344 nan 8.280 nan 0.000 0.505 185 D N 0.363 120.765 120.400 0.003 0.000 2.133 185 D HA -0.250 4.390 4.640 0.000 0.000 0.195 185 D C 2.258 178.491 176.300 -0.112 0.000 0.997 185 D CA 1.720 55.700 54.000 -0.035 0.000 0.840 185 D CB -0.716 40.093 40.800 0.015 0.000 0.947 185 D HN 0.491 nan 8.370 nan 0.000 0.452 186 L N 0.416 121.554 121.223 -0.141 0.000 2.017 186 L HA -0.166 4.174 4.340 0.000 0.000 0.208 186 L C 2.303 178.953 176.870 -0.368 0.000 1.073 186 L CA 1.006 55.710 54.840 -0.228 0.000 0.745 186 L CB -0.111 41.830 42.059 -0.196 0.000 0.894 186 L HN -0.130 nan 8.230 nan 0.000 0.432 187 V N 0.242 119.966 119.914 -0.315 0.000 2.287 187 V HA -0.355 3.765 4.120 0.000 0.000 0.248 187 V C 2.617 178.588 176.094 -0.206 0.000 1.053 187 V CA 2.329 64.474 62.300 -0.258 0.000 1.027 187 V CB -0.733 31.031 31.823 -0.099 0.000 0.646 187 V HN 0.501 nan 8.190 nan 0.000 0.447 188 K N 0.023 120.228 120.400 -0.325 0.000 2.063 188 K HA -0.299 4.021 4.320 0.000 0.000 0.208 188 K C 1.973 178.522 176.600 -0.085 0.000 1.048 188 K CA 2.275 58.404 56.287 -0.264 0.000 0.928 188 K CB -0.338 31.937 32.500 -0.375 0.000 0.713 188 K HN 0.565 nan 8.250 nan 0.000 0.442 189 D N -0.369 120.014 120.400 -0.028 0.000 2.097 189 D HA -0.188 4.452 4.640 0.000 0.000 0.195 189 D C 1.716 178.132 176.300 0.193 0.000 0.989 189 D CA 1.302 55.354 54.000 0.088 0.000 0.827 189 D CB -0.093 40.788 40.800 0.135 0.000 0.966 189 D HN 0.144 nan 8.370 nan 0.000 0.456 190 F N 0.837 120.727 119.950 -0.100 0.000 2.102 190 F HA -0.051 4.476 4.527 0.000 0.000 0.298 190 F C 2.343 178.086 175.800 -0.095 0.000 1.105 190 F CA 0.906 58.838 58.000 -0.114 0.000 1.239 190 F CB -0.552 38.334 39.000 -0.191 0.000 0.991 190 F HN -0.047 nan 8.300 nan 0.000 0.474 191 K N 0.240 120.703 120.400 0.103 0.000 2.057 191 K HA -0.045 4.276 4.320 0.000 0.000 0.207 191 K C 2.311 178.917 176.600 0.011 0.000 1.049 191 K CA 1.209 57.514 56.287 0.030 0.000 0.931 191 K CB -1.215 31.283 32.500 -0.002 0.000 0.714 191 K HN 0.204 nan 8.250 nan 0.000 0.440 192 A N 1.501 124.326 122.820 0.008 0.000 1.908 192 A HA -0.176 4.145 4.320 0.000 0.000 0.218 192 A C 1.997 179.579 177.584 -0.003 0.000 1.181 192 A CA 1.537 53.574 52.037 0.001 0.000 0.627 192 A CB -0.324 18.677 19.000 0.002 0.000 0.818 192 A HN 0.279 nan 8.150 nan 0.000 0.445 193 R N -1.618 118.878 120.500 -0.007 0.000 2.317 193 R HA 0.232 4.572 4.340 0.000 0.000 0.208 193 R C 1.107 177.375 176.300 -0.054 0.000 0.914 193 R CA 0.479 56.558 56.100 -0.034 0.000 1.060 193 R CB 0.009 30.277 30.300 -0.052 0.000 1.015 193 R HN 0.686 nan 8.270 nan 0.000 0.498 194 G N 1.400 110.175 108.800 -0.042 0.000 2.160 194 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 194 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 194 G C 0.217 175.070 174.900 -0.078 0.000 1.008 194 G CA 0.119 45.194 45.100 -0.042 0.000 0.724 194 G HN 0.147 nan 8.290 nan 0.000 0.514 195 V N 1.356 121.180 119.914 -0.151 0.000 2.585 195 V HA 0.263 4.384 4.120 0.000 0.000 0.296 195 V C -1.224 174.801 176.094 -0.115 0.000 1.035 195 V CA -0.921 61.223 62.300 -0.260 0.000 1.084 195 V CB 0.940 32.311 31.823 -0.754 0.000 0.953 195 V HN 0.186 nan 8.190 nan 0.000 0.483 196 P HA 0.280 nan 4.420 nan 0.000 0.261 196 P C -0.811 176.565 177.300 0.126 0.000 1.203 196 P CA 0.150 63.295 63.100 0.076 0.000 0.767 196 P CB 0.321 32.094 31.700 0.123 0.000 0.785 197 L N 3.460 124.741 121.223 0.096 0.000 2.751 197 L HA 0.337 4.677 4.340 0.000 0.000 0.261 197 L C -0.483 176.446 176.870 0.098 0.000 0.927 197 L CA 0.276 55.150 54.840 0.056 0.000 0.968 197 L CB 1.828 43.819 42.059 -0.113 0.000 1.432 197 L HN 0.135 nan 8.230 nan 0.000 0.439 198 D N 2.773 123.265 120.400 0.153 0.000 2.479 198 D HA 0.278 4.918 4.640 0.000 0.000 0.221 198 D C -0.152 176.230 176.300 0.137 0.000 1.104 198 D CA 0.721 54.800 54.000 0.132 0.000 0.849 198 D CB 0.876 41.758 40.800 0.136 0.000 1.072 198 D HN 0.606 nan 8.370 nan 0.000 0.502 199 c N -0.664 118.031 118.600 0.158 0.000 3.285 199 c HA 0.788 5.358 4.570 0.000 0.000 0.325 199 c C -0.714 173.462 174.090 0.143 0.000 1.304 199 c CA -0.978 55.451 56.329 0.167 0.000 1.319 199 c CB 1.579 44.205 42.510 0.194 0.000 1.640 199 c HN -0.107 nan 8.230 nan 0.000 0.477 200 V N 1.210 121.195 119.914 0.118 0.000 2.638 200 V HA 0.826 4.947 4.120 0.000 0.000 0.306 200 V C 0.568 176.629 176.094 -0.055 0.000 1.052 200 V CA 0.184 62.453 62.300 -0.052 0.000 0.885 200 V CB 1.833 33.512 31.823 -0.240 0.000 0.999 200 V HN 1.400 nan 8.190 nan 0.000 0.424 201 G N 2.814 111.519 108.800 -0.158 0.000 2.356 201 G HA2 0.681 4.641 3.960 0.000 0.000 0.322 201 G HA3 0.681 4.641 3.960 0.000 0.000 0.322 201 G C -1.296 173.387 174.900 -0.362 0.000 1.125 201 G CA -0.300 44.758 45.100 -0.070 0.000 0.885 201 G HN 0.419 nan 8.290 nan 0.000 0.467 202 F N 1.053 120.985 119.950 -0.029 0.000 2.366 202 F HA 0.312 4.839 4.527 0.000 0.000 0.366 202 F C 1.563 177.349 175.800 -0.023 0.000 1.096 202 F CA -0.649 57.344 58.000 -0.012 0.000 1.060 202 F CB 2.063 41.125 39.000 0.104 0.000 1.282 202 F HN 0.528 nan 8.300 nan 0.000 0.450 203 Q N 1.186 121.000 119.800 0.023 0.000 2.096 203 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 203 Q C 0.679 176.557 176.000 -0.203 0.000 0.982 203 Q CA 1.541 57.252 55.803 -0.153 0.000 0.850 203 Q CB -0.111 28.536 28.738 -0.151 0.000 0.901 203 Q HN 0.760 nan 8.270 nan 0.000 0.422 204 S N 0.365 116.042 115.700 -0.038 0.000 3.783 204 S HA -0.115 4.355 4.470 0.000 0.000 0.360 204 S C -0.733 173.809 174.600 -0.097 0.000 1.006 204 S CA 0.074 58.270 58.200 -0.007 0.000 1.115 204 S CB -1.713 61.571 63.200 0.141 0.000 0.893 204 S HN 0.413 nan 8.310 nan 0.000 0.475 205 H N 0.965 120.091 119.070 0.093 0.000 3.067 205 H HA 0.411 4.968 4.556 0.000 0.000 0.265 205 H C 0.667 176.025 175.328 0.050 0.000 1.234 205 H CA 0.202 56.322 56.048 0.120 0.000 1.452 205 H CB 0.028 29.910 29.762 0.200 0.000 1.527 205 H HN 0.429 nan 8.280 nan 0.000 0.486 206 L N 3.359 124.637 121.223 0.090 0.000 2.332 206 L HA 0.507 4.847 4.340 0.000 0.000 0.269 206 L C 0.482 177.329 176.870 -0.037 0.000 1.016 206 L CA -1.019 53.826 54.840 0.008 0.000 0.809 206 L CB 1.759 43.803 42.059 -0.025 0.000 1.280 206 L HN 0.305 nan 8.230 nan 0.000 0.447 207 I N 0.846 121.383 120.570 -0.055 0.000 2.412 207 I HA 0.220 4.391 4.170 0.000 0.000 0.296 207 I C 0.081 176.172 176.117 -0.044 0.000 0.987 207 I CA -0.842 60.412 61.300 -0.076 0.000 1.180 207 I CB 2.106 40.053 38.000 -0.088 0.000 1.340 207 I HN 0.214 nan 8.210 nan 0.000 0.455 208 V N 7.001 126.896 119.914 -0.032 0.000 2.644 208 V HA 0.140 4.261 4.120 0.000 0.000 0.305 208 V C 1.204 177.293 176.094 -0.009 0.000 1.053 208 V CA 1.715 64.011 62.300 -0.007 0.000 1.186 208 V CB 0.158 31.986 31.823 0.009 0.000 0.895 208 V HN 1.123 nan 8.190 nan 0.000 0.490 209 G N 4.564 113.363 108.800 -0.002 0.000 2.176 209 G HA2 -0.241 3.720 3.960 0.000 0.000 0.253 209 G HA3 -0.241 3.720 3.960 0.000 0.000 0.253 209 G C 0.216 175.113 174.900 -0.005 0.000 0.979 209 G CA 0.494 45.593 45.100 -0.001 0.000 0.641 209 G HN 0.956 nan 8.290 nan 0.000 0.530 210 Q N -0.007 119.787 119.800 -0.011 0.000 2.563 210 Q HA 0.449 4.789 4.340 0.000 0.000 0.367 210 Q C -0.291 175.700 176.000 -0.016 0.000 0.845 210 Q CA -0.369 55.426 55.803 -0.013 0.000 1.077 210 Q CB 1.952 30.680 28.738 -0.017 0.000 1.409 210 Q HN 0.258 nan 8.270 nan 0.000 0.396 211 V N 2.347 122.259 119.914 -0.003 0.000 2.461 211 V HA 0.248 4.368 4.120 0.000 0.000 0.275 211 V C -1.943 174.157 176.094 0.010 0.000 1.047 211 V CA -1.654 60.654 62.300 0.013 0.000 0.955 211 V CB 0.607 32.459 31.823 0.050 0.000 0.988 211 V HN 0.324 nan 8.190 nan 0.000 0.471 212 P HA 0.105 nan 4.420 nan 0.000 0.263 212 P C 1.080 178.403 177.300 0.038 0.000 1.195 212 P CA 0.206 63.282 63.100 -0.040 0.000 0.762 212 P CB 0.726 32.328 31.700 -0.164 0.000 0.799 213 G N 2.660 111.477 108.800 0.028 0.000 2.509 213 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 213 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 213 G C 0.626 175.558 174.900 0.053 0.000 1.124 213 G CA 0.265 45.389 45.100 0.040 0.000 0.776 213 G HN 0.577 nan 8.290 nan 0.000 0.547 214 D N -0.441 119.989 120.400 0.050 0.000 2.342 214 D HA 0.060 4.700 4.640 0.000 0.000 0.221 214 D C 1.483 177.853 176.300 0.117 0.000 1.101 214 D CA -0.799 53.233 54.000 0.054 0.000 0.837 214 D CB -0.303 40.510 40.800 0.022 0.000 0.938 214 D HN 0.117 nan 8.370 nan 0.000 0.508 215 F N 2.475 122.394 119.950 -0.052 0.000 2.069 215 F HA -0.119 4.409 4.527 0.000 0.000 0.298 215 F C 2.255 177.985 175.800 -0.117 0.000 1.113 215 F CA 1.063 59.009 58.000 -0.090 0.000 1.214 215 F CB -0.295 38.648 39.000 -0.095 0.000 0.978 215 F HN -0.006 nan 8.300 nan 0.000 0.474 216 R N 0.278 120.831 120.500 0.087 0.000 2.080 216 R HA -0.239 4.101 4.340 0.000 0.000 0.236 216 R C 2.352 178.657 176.300 0.010 0.000 1.137 216 R CA 1.984 58.061 56.100 -0.038 0.000 0.943 216 R CB -0.738 29.530 30.300 -0.054 0.000 0.846 216 R HN 0.456 nan 8.270 nan 0.000 0.431 217 Q N 0.173 119.994 119.800 0.036 0.000 2.096 217 Q HA -0.237 4.104 4.340 0.000 0.000 0.204 217 Q C 1.769 177.808 176.000 0.065 0.000 0.982 217 Q CA 2.137 57.960 55.803 0.034 0.000 0.850 217 Q CB -0.156 28.595 28.738 0.021 0.000 0.901 217 Q HN 0.289 nan 8.270 nan 0.000 0.422 218 N N 0.085 118.847 118.700 0.103 0.000 2.080 218 N HA -0.134 4.606 4.740 0.000 0.000 0.189 218 N C 1.800 177.463 175.510 0.255 0.000 1.036 218 N CA 1.326 54.489 53.050 0.188 0.000 0.846 218 N CB -0.311 38.291 38.487 0.192 0.000 1.015 218 N HN 0.255 nan 8.380 nan 0.000 0.423 219 L N 0.064 121.310 121.223 0.040 0.000 2.043 219 L HA -0.224 4.116 4.340 0.000 0.000 0.212 219 L C 2.522 179.459 176.870 0.111 0.000 1.075 219 L CA 1.413 56.205 54.840 -0.080 0.000 0.752 219 L CB -0.598 41.313 42.059 -0.247 0.000 0.891 219 L HN 0.300 nan 8.230 nan 0.000 0.432 220 Q N 0.693 120.541 119.800 0.079 0.000 2.084 220 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 220 Q C 2.227 178.305 176.000 0.130 0.000 0.978 220 Q CA 1.934 57.787 55.803 0.083 0.000 0.844 220 Q CB -0.160 28.603 28.738 0.041 0.000 0.898 220 Q HN 0.510 nan 8.270 nan 0.000 0.426 221 R N -1.412 119.177 120.500 0.148 0.000 2.115 221 R HA -0.098 4.242 4.340 0.000 0.000 0.230 221 R C 1.911 178.336 176.300 0.207 0.000 1.111 221 R CA 1.482 57.665 56.100 0.140 0.000 0.976 221 R CB -0.809 29.508 30.300 0.027 0.000 0.870 221 R HN 0.215 nan 8.270 nan 0.000 0.445 222 F N 1.886 121.988 119.950 0.254 0.000 2.084 222 F HA 0.003 4.531 4.527 0.000 0.000 0.296 222 F C 2.913 178.790 175.800 0.129 0.000 1.111 222 F CA 1.585 59.720 58.000 0.224 0.000 1.224 222 F CB -0.562 38.639 39.000 0.335 0.000 0.991 222 F HN 0.165 nan 8.300 nan 0.000 0.471 223 A N -0.091 122.912 122.820 0.305 0.000 1.948 223 A HA -0.240 4.080 4.320 0.000 0.000 0.220 223 A C 1.789 179.445 177.584 0.120 0.000 1.177 223 A CA 2.225 54.370 52.037 0.181 0.000 0.636 223 A CB -0.890 18.188 19.000 0.130 0.000 0.815 223 A HN 0.319 nan 8.150 nan 0.000 0.449 224 D N -0.275 120.189 120.400 0.107 0.000 2.350 224 D HA -0.029 4.612 4.640 0.000 0.000 0.216 224 D C 1.530 177.853 176.300 0.038 0.000 0.968 224 D CA 0.505 54.545 54.000 0.067 0.000 0.894 224 D CB -0.229 40.610 40.800 0.065 0.000 0.909 224 D HN 0.490 nan 8.370 nan 0.000 0.520 225 L N -0.524 120.711 121.223 0.019 0.000 2.552 225 L HA 0.094 4.434 4.340 0.000 0.000 0.227 225 L C 1.211 178.079 176.870 -0.003 0.000 1.146 225 L CA 0.459 55.271 54.840 -0.047 0.000 0.858 225 L CB -0.202 41.759 42.059 -0.163 0.000 0.969 225 L HN 0.113 nan 8.230 nan 0.000 0.451 226 G N 0.807 109.629 108.800 0.036 0.000 2.207 226 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 226 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 226 G C -0.130 174.808 174.900 0.063 0.000 1.053 226 G CA 0.032 45.159 45.100 0.044 0.000 0.764 226 G HN 0.230 nan 8.290 nan 0.000 0.495 227 V N -3.503 116.467 119.914 0.093 0.000 3.040 227 V HA 0.870 4.990 4.120 0.000 0.000 0.312 227 V C -0.204 175.973 176.094 0.138 0.000 1.115 227 V CA -1.600 60.769 62.300 0.115 0.000 0.998 227 V CB 2.132 34.034 31.823 0.132 0.000 1.042 227 V HN 0.040 nan 8.190 nan 0.000 0.433 228 D N 1.545 122.026 120.400 0.136 0.000 2.344 228 D HA 0.580 5.220 4.640 0.000 0.000 0.244 228 D C 0.077 176.487 176.300 0.184 0.000 1.134 228 D CA 0.170 54.256 54.000 0.143 0.000 0.930 228 D CB 1.921 42.800 40.800 0.132 0.000 1.175 228 D HN 0.992 nan 8.370 nan 0.000 0.437 229 V N -1.398 118.625 119.914 0.182 0.000 2.914 229 V HA 0.792 4.912 4.120 0.000 0.000 0.314 229 V C -0.499 175.711 176.094 0.193 0.000 1.084 229 V CA -0.962 61.483 62.300 0.243 0.000 0.963 229 V CB 2.390 34.354 31.823 0.236 0.000 1.025 229 V HN 0.544 nan 8.190 nan 0.000 0.432 230 R N 2.054 122.707 120.500 0.256 0.000 2.604 230 R HA 0.669 5.010 4.340 0.000 0.000 0.270 230 R C -2.038 174.383 176.300 0.201 0.000 1.052 230 R CA -0.833 55.365 56.100 0.164 0.000 0.902 230 R CB 2.103 32.471 30.300 0.113 0.000 1.233 230 R HN 0.795 nan 8.270 nan 0.000 0.455 231 I N 3.174 123.810 120.570 0.110 0.000 2.337 231 I HA 0.134 4.304 4.170 0.000 0.000 0.291 231 I C 1.403 177.539 176.117 0.031 0.000 1.046 231 I CA 0.255 61.627 61.300 0.120 0.000 1.324 231 I CB 1.821 39.866 38.000 0.075 0.000 1.409 231 I HN 0.790 nan 8.210 nan 0.000 0.494 232 T N 0.803 115.345 114.554 -0.020 0.000 3.015 232 T HA 0.245 4.596 4.350 0.000 0.000 0.250 232 T C 0.695 175.319 174.700 -0.126 0.000 1.057 232 T CA 0.160 62.168 62.100 -0.153 0.000 1.066 232 T CB 0.069 68.820 68.868 -0.195 0.000 0.959 232 T HN 0.554 nan 8.240 nan 0.000 0.488 233 E N 1.041 121.139 120.200 -0.170 0.000 3.843 233 E HA 0.296 4.647 4.350 0.000 0.000 0.189 233 E C -1.063 175.428 176.600 -0.182 0.000 1.013 233 E CA -0.488 55.784 56.400 -0.214 0.000 1.395 233 E CB 0.715 29.886 29.700 -0.882 0.000 1.136 233 E HN 0.204 nan 8.360 nan 0.000 0.444 234 L N 3.034 124.274 121.223 0.028 0.000 2.513 234 L HA 0.098 4.439 4.340 0.000 0.000 0.272 234 L C -0.587 176.419 176.870 0.226 0.000 1.187 234 L CA 0.728 55.608 54.840 0.066 0.000 0.895 234 L CB 0.015 42.144 42.059 0.118 0.000 1.147 234 L HN 0.160 nan 8.230 nan 0.000 0.483 235 D N 4.186 124.705 120.400 0.199 0.000 2.655 235 D HA 0.473 5.113 4.640 0.000 0.000 0.229 235 D C -0.938 175.436 176.300 0.124 0.000 1.229 235 D CA -0.393 53.789 54.000 0.303 0.000 0.807 235 D CB 0.746 41.858 40.800 0.520 0.000 1.514 235 D HN 0.388 nan 8.370 nan 0.000 0.444 236 I N 0.824 121.453 120.570 0.097 0.000 2.521 236 I HA 0.292 4.462 4.170 0.000 0.000 0.277 236 I C -0.055 176.095 176.117 0.055 0.000 1.054 236 I CA -0.883 60.419 61.300 0.003 0.000 1.117 236 I CB 0.974 38.896 38.000 -0.129 0.000 1.217 236 I HN 0.308 nan 8.210 nan 0.000 0.469 237 R N 6.349 126.840 120.500 -0.015 0.000 2.500 237 R HA 0.834 5.175 4.340 0.000 0.000 0.275 237 R C -0.586 175.677 176.300 -0.061 0.000 1.051 237 R CA -0.632 55.433 56.100 -0.058 0.000 1.088 237 R CB 1.482 31.663 30.300 -0.199 0.000 1.063 237 R HN 0.647 nan 8.270 nan 0.000 0.511 238 M N -0.295 119.279 119.600 -0.042 0.000 2.667 238 M HA 0.534 5.014 4.480 0.000 0.000 0.286 238 M C -0.736 175.545 176.300 -0.032 0.000 1.270 238 M CA -1.306 53.976 55.300 -0.030 0.000 0.826 238 M CB 2.067 34.667 32.600 0.001 0.000 1.743 238 M HN 0.300 nan 8.290 nan 0.000 0.460 239 R N 2.376 122.863 120.500 -0.022 0.000 2.449 239 R HA 0.231 4.571 4.340 0.000 0.000 0.296 239 R C -0.241 176.056 176.300 -0.004 0.000 1.047 239 R CA 0.209 56.301 56.100 -0.012 0.000 1.018 239 R CB 0.574 30.870 30.300 -0.007 0.000 0.962 239 R HN 0.898 nan 8.270 nan 0.000 0.428 240 T N 1.126 115.679 114.554 -0.002 0.000 2.913 240 T HA 0.474 4.824 4.350 0.000 0.000 0.287 240 T C -1.595 173.107 174.700 0.002 0.000 1.008 240 T CA -1.386 60.715 62.100 0.001 0.000 1.067 240 T CB 1.157 70.026 68.868 0.002 0.000 0.996 240 T HN 0.364 nan 8.240 nan 0.000 0.513 241 P HA 0.290 nan 4.420 nan 0.000 0.276 241 P C -0.025 177.276 177.300 0.003 0.000 1.252 241 P CA -0.616 62.485 63.100 0.002 0.000 0.802 241 P CB 0.629 32.330 31.700 0.001 0.000 1.035 242 S N 0.341 116.044 115.700 0.004 0.000 2.589 242 S HA 0.373 4.843 4.470 0.000 0.000 0.265 242 S C -0.107 174.495 174.600 0.003 0.000 1.342 242 S CA -0.303 57.901 58.200 0.006 0.000 1.005 242 S CB 0.148 63.352 63.200 0.008 0.000 0.909 242 S HN 0.675 nan 8.310 nan 0.000 0.555 243 D N -0.611 119.791 120.400 0.004 0.000 2.664 243 D HA 0.613 5.253 4.640 0.000 0.000 0.292 243 D C 0.761 177.062 176.300 0.001 0.000 1.214 243 D CA -0.371 53.630 54.000 0.002 0.000 0.932 243 D CB 0.719 41.520 40.800 0.002 0.000 1.420 243 D HN 0.545 nan 8.370 nan 0.000 0.471 244 A N -0.237 122.583 122.820 -0.001 0.000 1.908 244 A HA -0.122 4.198 4.320 0.000 0.000 0.218 244 A C 1.934 179.519 177.584 0.001 0.000 1.181 244 A CA 2.508 54.544 52.037 -0.002 0.000 0.627 244 A CB -1.458 17.540 19.000 -0.003 0.000 0.818 244 A HN 0.638 nan 8.150 nan 0.000 0.445 245 T N 0.092 114.647 114.554 0.002 0.000 2.652 245 T HA -0.164 4.187 4.350 0.000 0.000 0.267 245 T C 1.941 176.646 174.700 0.008 0.000 1.039 245 T CA 1.894 63.997 62.100 0.004 0.000 1.153 245 T CB -0.244 68.626 68.868 0.003 0.000 0.863 245 T HN 0.577 nan 8.240 nan 0.000 0.428 246 K N 0.668 121.074 120.400 0.009 0.000 2.057 246 K HA 0.056 4.376 4.320 0.000 0.000 0.207 246 K C 2.252 178.866 176.600 0.024 0.000 1.049 246 K CA 0.972 57.268 56.287 0.015 0.000 0.931 246 K CB -0.320 32.188 32.500 0.013 0.000 0.714 246 K HN 0.268 nan 8.250 nan 0.000 0.440 247 L N 0.316 121.550 121.223 0.018 0.000 2.093 247 L HA -0.135 4.205 4.340 0.000 0.000 0.208 247 L C 2.549 179.431 176.870 0.021 0.000 1.085 247 L CA 0.915 55.766 54.840 0.019 0.000 0.755 247 L CB -0.508 41.552 42.059 0.003 0.000 0.904 247 L HN 0.208 nan 8.230 nan 0.000 0.435 248 A N -0.274 122.555 122.820 0.014 0.000 1.877 248 A HA -0.187 4.133 4.320 0.000 0.000 0.216 248 A C 2.372 179.971 177.584 0.024 0.000 1.186 248 A CA 2.297 54.342 52.037 0.013 0.000 0.620 248 A CB -0.908 18.096 19.000 0.006 0.000 0.822 248 A HN 0.358 nan 8.150 nan 0.000 0.443 249 T N -0.375 114.195 114.554 0.026 0.000 2.708 249 T HA -0.205 4.145 4.350 0.000 0.000 0.266 249 T C 2.087 176.820 174.700 0.055 0.000 1.037 249 T CA 1.640 63.759 62.100 0.031 0.000 1.146 249 T CB -0.293 68.588 68.868 0.022 0.000 0.865 249 T HN 0.662 nan 8.240 nan 0.000 0.435 250 Q N 0.752 120.598 119.800 0.076 0.000 2.096 250 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 250 Q C 2.464 178.596 176.000 0.221 0.000 0.982 250 Q CA 1.629 57.520 55.803 0.148 0.000 0.850 250 Q CB -0.334 28.505 28.738 0.167 0.000 0.901 250 Q HN 0.543 nan 8.270 nan 0.000 0.422 251 A N 0.818 123.714 122.820 0.128 0.000 1.877 251 A HA -0.140 4.181 4.320 0.000 0.000 0.216 251 A C 2.324 179.967 177.584 0.098 0.000 1.186 251 A CA 1.816 53.910 52.037 0.095 0.000 0.620 251 A CB -1.118 17.893 19.000 0.019 0.000 0.822 251 A HN 0.588 nan 8.150 nan 0.000 0.443 252 A N -0.104 122.753 122.820 0.063 0.000 1.933 252 A HA -0.190 4.130 4.320 0.000 0.000 0.218 252 A C 1.751 179.363 177.584 0.045 0.000 1.175 252 A CA 1.945 54.005 52.037 0.038 0.000 0.628 252 A CB -0.553 18.460 19.000 0.022 0.000 0.814 252 A HN 0.486 nan 8.150 nan 0.000 0.444 253 D N -1.461 118.977 120.400 0.064 0.000 2.117 253 D HA -0.113 4.527 4.640 0.000 0.000 0.198 253 D C 1.664 177.969 176.300 0.008 0.000 0.982 253 D CA 1.213 55.228 54.000 0.026 0.000 0.828 253 D CB -0.460 40.342 40.800 0.003 0.000 0.967 253 D HN 0.590 nan 8.370 nan 0.000 0.464 254 Y N 1.350 121.652 120.300 0.004 0.000 2.165 254 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 254 Y C 2.490 178.348 175.900 -0.071 0.000 1.155 254 Y CA 1.431 59.525 58.100 -0.009 0.000 1.164 254 Y CB -0.060 38.396 38.460 -0.006 0.000 0.978 254 Y HN -0.115 nan 8.280 nan 0.000 0.513 255 K N 0.623 121.069 120.400 0.076 0.000 2.057 255 K HA -0.223 4.097 4.320 0.000 0.000 0.207 255 K C 1.963 178.521 176.600 -0.069 0.000 1.049 255 K CA 1.687 57.955 56.287 -0.032 0.000 0.931 255 K CB -0.106 32.375 32.500 -0.032 0.000 0.714 255 K HN 0.203 nan 8.250 nan 0.000 0.440 256 K N 0.144 120.520 120.400 -0.039 0.000 2.032 256 K HA -0.135 4.185 4.320 0.000 0.000 0.209 256 K C 2.019 178.560 176.600 -0.098 0.000 1.048 256 K CA 1.677 57.935 56.287 -0.049 0.000 0.927 256 K CB -0.085 32.412 32.500 -0.005 0.000 0.712 256 K HN 0.006 nan 8.250 nan 0.000 0.441 257 V N 0.794 120.653 119.914 -0.092 0.000 2.307 257 V HA -0.202 3.918 4.120 0.000 0.000 0.245 257 V C 2.226 178.153 176.094 -0.278 0.000 1.045 257 V CA 1.464 63.658 62.300 -0.176 0.000 1.024 257 V CB -0.270 31.510 31.823 -0.073 0.000 0.651 257 V HN 0.087 nan 8.190 nan 0.000 0.449 258 V N -0.470 119.303 119.914 -0.235 0.000 2.427 258 V HA -0.282 3.839 4.120 0.000 0.000 0.248 258 V C 2.420 178.303 176.094 -0.352 0.000 1.051 258 V CA 1.797 63.876 62.300 -0.367 0.000 1.048 258 V CB -0.728 30.754 31.823 -0.569 0.000 0.666 258 V HN 0.573 nan 8.190 nan 0.000 0.456 259 Q N -0.180 119.462 119.800 -0.263 0.000 2.119 259 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 259 Q C 2.465 178.343 176.000 -0.203 0.000 0.972 259 Q CA 1.618 57.300 55.803 -0.202 0.000 0.847 259 Q CB -0.380 28.274 28.738 -0.141 0.000 0.903 259 Q HN 0.679 nan 8.270 nan 0.000 0.433 260 A N 0.407 123.069 122.820 -0.264 0.000 1.908 260 A HA -0.248 4.072 4.320 0.000 0.000 0.218 260 A C 2.317 179.711 177.584 -0.316 0.000 1.181 260 A CA 1.539 53.384 52.037 -0.320 0.000 0.627 260 A CB -1.256 17.413 19.000 -0.551 0.000 0.818 260 A HN 0.589 nan 8.150 nan 0.000 0.445 261 c N -0.744 117.654 118.600 -0.337 0.000 2.453 261 c HA -0.091 4.480 4.570 0.000 0.000 0.277 261 c C 2.741 176.757 174.090 -0.123 0.000 1.262 261 c CA 1.558 57.750 56.329 -0.229 0.000 1.718 261 c CB -1.085 41.314 42.510 -0.186 0.000 2.031 261 c HN 0.592 nan 8.230 nan 0.000 0.480 262 M N 0.224 119.750 119.600 -0.124 0.000 2.202 262 M HA -0.159 4.322 4.480 0.000 0.000 0.262 262 M C 1.961 178.230 176.300 -0.052 0.000 1.063 262 M CA 1.629 56.893 55.300 -0.061 0.000 1.097 262 M CB -1.388 31.165 32.600 -0.078 0.000 1.382 262 M HN 0.575 nan 8.290 nan 0.000 0.413 263 Q N -0.441 119.311 119.800 -0.080 0.000 2.444 263 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 263 Q C -0.248 175.724 176.000 -0.046 0.000 0.948 263 Q CA 0.112 55.880 55.803 -0.059 0.000 0.946 263 Q CB 0.442 29.137 28.738 -0.070 0.000 1.027 263 Q HN 0.217 nan 8.270 nan 0.000 0.513 264 V N 1.144 121.028 119.914 -0.050 0.000 2.407 264 V HA 0.040 4.160 4.120 0.000 0.000 0.291 264 V C 1.185 177.277 176.094 -0.002 0.000 1.018 264 V CA -0.178 62.106 62.300 -0.027 0.000 0.842 264 V CB 1.370 33.165 31.823 -0.047 0.000 0.996 264 V HN 0.328 nan 8.190 nan 0.000 0.426 265 T N 1.952 116.513 114.554 0.013 0.000 2.803 265 T HA -0.170 4.180 4.350 0.000 0.000 0.269 265 T C 1.346 176.068 174.700 0.037 0.000 1.052 265 T CA 1.175 63.289 62.100 0.024 0.000 1.136 265 T CB -0.142 68.741 68.868 0.025 0.000 0.864 265 T HN 0.581 nan 8.240 nan 0.000 0.467 266 R N -0.091 120.435 120.500 0.045 0.000 2.356 266 R HA 0.310 4.650 4.340 0.000 0.000 0.234 266 R C 0.354 176.695 176.300 0.069 0.000 0.929 266 R CA -0.316 55.822 56.100 0.063 0.000 1.084 266 R CB -0.417 29.929 30.300 0.076 0.000 1.105 266 R HN 0.380 nan 8.270 nan 0.000 0.515 267 c N 2.283 120.910 118.600 0.045 0.000 2.442 267 c HA 0.118 4.688 4.570 0.000 0.000 0.362 267 c C 1.655 175.787 174.090 0.069 0.000 1.242 267 c CA -0.620 55.733 56.329 0.039 0.000 1.741 267 c CB 0.248 42.744 42.510 -0.023 0.000 2.378 267 c HN 0.480 nan 8.230 nan 0.000 0.549 268 Q N 3.545 123.400 119.800 0.092 0.000 2.230 268 Q HA 0.215 4.555 4.340 0.000 0.000 0.202 268 Q C 1.178 177.252 176.000 0.124 0.000 0.963 268 Q CA 1.283 57.149 55.803 0.104 0.000 0.866 268 Q CB -0.023 28.785 28.738 0.116 0.000 0.931 268 Q HN 1.113 nan 8.270 nan 0.000 0.452 269 G N -1.321 107.559 108.800 0.133 0.000 2.350 269 G HA2 0.202 4.163 3.960 0.000 0.000 0.276 269 G HA3 0.202 4.163 3.960 0.000 0.000 0.276 269 G C -1.780 173.234 174.900 0.191 0.000 1.313 269 G CA -0.526 44.702 45.100 0.213 0.000 0.903 269 G HN -0.068 nan 8.290 nan 0.000 0.490 270 V N 0.360 120.462 119.914 0.313 0.000 2.588 270 V HA 0.737 4.857 4.120 0.000 0.000 0.304 270 V C -0.256 175.969 176.094 0.219 0.000 1.042 270 V CA -0.499 61.969 62.300 0.279 0.000 0.877 270 V CB 1.841 33.901 31.823 0.396 0.000 0.996 270 V HN 0.915 nan 8.190 nan 0.000 0.425 271 T N 4.131 118.725 114.554 0.067 0.000 2.792 271 T HA 0.540 4.891 4.350 0.000 0.000 0.280 271 T C -0.247 174.489 174.700 0.059 0.000 0.990 271 T CA -0.420 61.654 62.100 -0.043 0.000 0.960 271 T CB 1.540 70.326 68.868 -0.137 0.000 0.939 271 T HN 0.671 nan 8.240 nan 0.000 0.439 272 V N 1.136 121.080 119.914 0.050 0.000 2.644 272 V HA 0.467 4.587 4.120 0.000 0.000 0.295 272 V C 0.226 176.477 176.094 0.262 0.000 1.053 272 V CA -1.101 61.348 62.300 0.248 0.000 0.987 272 V CB 1.243 33.301 31.823 0.393 0.000 1.006 272 V HN 1.002 nan 8.190 nan 0.000 0.472 273 W N 5.079 126.470 121.300 0.152 0.000 1.496 273 W HA 0.543 5.203 4.660 0.000 0.000 0.422 273 W C 0.566 177.232 176.519 0.246 0.000 0.638 273 W CA 0.716 58.154 57.345 0.154 0.000 2.105 273 W CB -0.023 29.583 29.460 0.244 0.000 1.639 273 W HN 1.279 nan 8.180 nan 0.000 0.304 274 G N 0.958 109.758 108.800 0.001 0.000 2.381 274 G HA2 -0.175 3.785 3.960 0.000 0.000 0.672 274 G HA3 -0.175 3.785 3.960 0.000 0.000 0.672 274 G C -0.214 174.802 174.900 0.193 0.000 1.324 274 G CA -0.573 44.582 45.100 0.091 0.000 0.975 274 G HN 0.184 nan 8.290 nan 0.000 0.593 275 I N -0.542 120.136 120.570 0.180 0.000 2.900 275 I HA 0.251 4.421 4.170 0.000 0.000 0.251 275 I C 1.453 177.763 176.117 0.322 0.000 1.102 275 I CA 1.123 62.515 61.300 0.154 0.000 1.457 275 I CB 0.668 38.504 38.000 -0.273 0.000 1.285 275 I HN 0.613 nan 8.210 nan 0.000 0.459 276 T N -0.545 114.146 114.554 0.228 0.000 2.863 276 T HA 0.162 4.512 4.350 0.000 0.000 0.285 276 T C 0.301 175.038 174.700 0.061 0.000 1.009 276 T CA -0.619 61.537 62.100 0.093 0.000 0.989 276 T CB 1.353 70.036 68.868 -0.309 0.000 1.004 276 T HN 0.035 nan 8.240 nan 0.000 0.455 277 D N 2.417 122.839 120.400 0.037 0.000 2.271 277 D HA -0.108 4.532 4.640 0.000 0.000 0.207 277 D C 1.737 177.994 176.300 -0.072 0.000 0.983 277 D CA 1.033 55.047 54.000 0.024 0.000 0.878 277 D CB 0.145 40.952 40.800 0.012 0.000 0.920 277 D HN 0.643 nan 8.370 nan 0.000 0.479 278 K N -0.498 119.744 120.400 -0.265 0.000 2.152 278 K HA -0.181 4.140 4.320 0.000 0.000 0.206 278 K C 0.832 177.182 176.600 -0.416 0.000 1.048 278 K CA 1.142 57.140 56.287 -0.482 0.000 0.933 278 K CB 0.065 32.022 32.500 -0.905 0.000 0.721 278 K HN 0.205 nan 8.250 nan 0.000 0.447 279 Y N -0.694 119.653 120.300 0.078 0.000 2.500 279 Y HA 0.243 4.793 4.550 0.000 0.000 0.246 279 Y C 0.523 176.522 175.900 0.164 0.000 1.146 279 Y CA -0.657 57.510 58.100 0.112 0.000 1.230 279 Y CB 0.233 38.767 38.460 0.123 0.000 1.214 279 Y HN -0.129 nan 8.280 nan 0.000 0.526 280 S N 2.059 117.930 115.700 0.285 0.000 2.558 280 S HA -0.107 4.363 4.470 0.000 0.000 0.293 280 S C 1.411 176.215 174.600 0.341 0.000 1.292 280 S CA -0.093 58.309 58.200 0.336 0.000 1.063 280 S CB 0.298 63.643 63.200 0.243 0.000 0.831 280 S HN 0.603 nan 8.310 nan 0.000 0.499 281 W N 5.530 126.988 121.300 0.264 0.000 2.421 281 W HA -0.055 4.605 4.660 0.001 0.000 0.270 281 W C 1.117 177.764 176.519 0.214 0.000 1.233 281 W CA 0.933 58.421 57.345 0.237 0.000 1.226 281 W CB -1.759 27.879 29.460 0.297 0.000 1.121 281 W HN 0.488 nan 8.180 nan 0.000 0.579 282 V N 3.315 122.879 119.914 -0.583 0.000 2.231 282 V HA -0.282 3.839 4.120 0.000 0.000 0.248 282 V C -0.018 175.974 176.094 -0.169 0.000 1.054 282 V CA 2.939 64.862 62.300 -0.627 0.000 1.015 282 V CB -2.214 29.357 31.823 -0.419 0.000 0.638 282 V HN -0.026 nan 8.190 nan 0.000 0.444 283 P HA -0.128 nan 4.420 nan 0.000 0.217 283 P C 1.078 178.372 177.300 -0.010 0.000 1.148 283 P CA 1.489 64.585 63.100 -0.007 0.000 0.828 283 P CB -0.090 31.617 31.700 0.012 0.000 0.783 284 D N -1.377 119.019 120.400 -0.007 0.000 2.224 284 D HA -0.059 4.581 4.640 0.000 0.000 0.205 284 D C 1.822 178.078 176.300 -0.073 0.000 0.965 284 D CA 0.958 54.957 54.000 -0.002 0.000 0.852 284 D CB -0.183 40.654 40.800 0.062 0.000 0.947 284 D HN 0.075 nan 8.370 nan 0.000 0.494 285 V N -0.405 119.396 119.914 -0.189 0.000 2.795 285 V HA 0.040 4.160 4.120 0.000 0.000 0.243 285 V C 0.258 175.957 176.094 -0.659 0.000 1.069 285 V CA 0.547 62.579 62.300 -0.448 0.000 1.089 285 V CB 0.090 31.545 31.823 -0.613 0.000 0.756 285 V HN -0.030 nan 8.190 nan 0.000 0.471 286 F N 2.399 122.252 119.950 -0.161 0.000 2.363 286 F HA 0.464 4.991 4.527 0.000 0.000 0.366 286 F C -2.373 173.373 175.800 -0.090 0.000 1.083 286 F CA -3.073 54.851 58.000 -0.127 0.000 1.176 286 F CB 0.464 39.359 39.000 -0.175 0.000 1.432 286 F HN -0.014 nan 8.300 nan 0.000 0.482 287 P HA 0.052 nan 4.420 nan 0.000 0.260 287 P C 0.946 178.274 177.300 0.045 0.000 1.185 287 P CA 1.090 64.210 63.100 0.034 0.000 0.763 287 P CB 0.779 32.489 31.700 0.017 0.000 0.776 288 G N 2.173 110.991 108.800 0.031 0.000 2.179 288 G HA2 -0.219 3.742 3.960 0.000 0.000 0.260 288 G HA3 -0.219 3.742 3.960 0.000 0.000 0.260 288 G C -0.056 174.855 174.900 0.017 0.000 0.977 288 G CA -0.109 45.003 45.100 0.021 0.000 0.641 288 G HN 0.578 nan 8.290 nan 0.000 0.533 289 E N -0.548 119.667 120.200 0.026 0.000 2.222 289 E HA 0.682 5.032 4.350 0.000 0.000 0.267 289 E C 0.626 177.216 176.600 -0.017 0.000 0.963 289 E CA -0.213 56.182 56.400 -0.008 0.000 0.837 289 E CB 1.970 31.648 29.700 -0.037 0.000 1.183 289 E HN 0.900 nan 8.360 nan 0.000 0.403 290 G N -0.169 108.609 108.800 -0.037 0.000 2.455 290 G HA2 0.310 4.270 3.960 0.000 0.000 0.223 290 G HA3 0.310 4.270 3.960 0.000 0.000 0.223 290 G C -0.815 174.088 174.900 0.006 0.000 1.226 290 G CA 0.127 45.215 45.100 -0.020 0.000 0.948 290 G HN 0.921 nan 8.290 nan 0.000 0.478 291 A N -1.433 121.403 122.820 0.028 0.000 2.665 291 A HA 0.159 4.479 4.320 0.000 0.000 0.301 291 A C 1.702 179.341 177.584 0.091 0.000 1.509 291 A CA 2.225 54.292 52.037 0.049 0.000 0.789 291 A CB -1.559 17.460 19.000 0.032 0.000 1.024 291 A HN 2.561 nan 8.150 nan 0.000 0.460 292 A N -1.265 121.630 122.820 0.124 0.000 2.195 292 A HA 0.559 4.879 4.320 0.000 0.000 0.210 292 A C 0.968 178.749 177.584 0.327 0.000 1.165 292 A CA 1.026 53.176 52.037 0.189 0.000 0.806 292 A CB 0.098 19.192 19.000 0.157 0.000 0.847 292 A HN 0.755 nan 8.150 nan 0.000 0.482 293 L N -2.125 119.271 121.223 0.289 0.000 2.421 293 L HA 0.324 4.664 4.340 0.000 0.000 0.267 293 L C 1.459 178.439 176.870 0.184 0.000 1.036 293 L CA -0.703 54.344 54.840 0.345 0.000 0.829 293 L CB 1.232 43.504 42.059 0.355 0.000 1.437 293 L HN -0.048 nan 8.230 nan 0.000 0.488 294 V N -1.278 118.741 119.914 0.175 0.000 2.788 294 V HA -0.034 4.086 4.120 0.000 0.000 0.251 294 V C 0.113 176.074 176.094 -0.222 0.000 1.068 294 V CA 0.777 62.982 62.300 -0.159 0.000 1.090 294 V CB -0.172 31.511 31.823 -0.234 0.000 0.710 294 V HN 0.429 nan 8.190 nan 0.000 0.467 295 W N 1.361 122.716 121.300 0.091 0.000 2.520 295 W HA 0.385 5.045 4.660 0.000 0.000 0.323 295 W C -0.218 176.289 176.519 -0.020 0.000 1.062 295 W CA -0.996 56.379 57.345 0.050 0.000 1.215 295 W CB 1.343 30.858 29.460 0.091 0.000 1.340 295 W HN 0.271 nan 8.180 nan 0.000 0.516 296 D N 0.402 120.882 120.400 0.133 0.000 2.414 296 D HA 0.215 4.855 4.640 0.000 0.000 0.259 296 D C 1.079 177.328 176.300 -0.085 0.000 1.269 296 D CA -0.358 53.657 54.000 0.026 0.000 1.028 296 D CB 0.207 41.011 40.800 0.008 0.000 1.093 296 D HN 0.273 nan 8.370 nan 0.000 0.545 297 A N -0.730 122.017 122.820 -0.122 0.000 2.168 297 A HA 0.004 4.325 4.320 0.000 0.000 0.215 297 A C 1.580 179.010 177.584 -0.257 0.000 1.152 297 A CA 0.707 52.604 52.037 -0.234 0.000 0.716 297 A CB -0.469 18.439 19.000 -0.154 0.000 0.794 297 A HN 0.386 nan 8.150 nan 0.000 0.465 298 S N -1.579 114.049 115.700 -0.120 0.000 2.574 298 S HA 0.334 4.804 4.470 0.000 0.000 0.242 298 S C -0.406 174.293 174.600 0.166 0.000 0.982 298 S CA -0.507 57.703 58.200 0.016 0.000 0.977 298 S CB -0.494 62.735 63.200 0.048 0.000 0.814 298 S HN 0.542 nan 8.310 nan 0.000 0.464 299 Y N -0.280 120.081 120.300 0.102 0.000 4.177 299 Y HA -0.321 4.229 4.550 0.000 0.000 0.227 299 Y C 0.713 176.786 175.900 0.288 0.000 1.154 299 Y CA 0.246 58.453 58.100 0.178 0.000 1.887 299 Y CB -2.410 36.085 38.460 0.058 0.000 1.594 299 Y HN 0.431 nan 8.280 nan 0.000 0.668 300 A N 0.597 123.583 122.820 0.277 0.000 2.331 300 A HA 0.525 4.845 4.320 0.000 0.000 0.283 300 A C 0.411 178.036 177.584 0.068 0.000 1.142 300 A CA -0.865 51.272 52.037 0.168 0.000 0.812 300 A CB 0.429 19.466 19.000 0.061 0.000 1.074 300 A HN 0.296 nan 8.150 nan 0.000 0.497 301 K N 2.204 122.530 120.400 -0.124 0.000 2.472 301 K HA 0.057 4.378 4.320 0.000 0.000 0.280 301 K C -0.048 176.378 176.600 -0.290 0.000 1.028 301 K CA 0.666 56.661 56.287 -0.487 0.000 1.045 301 K CB 0.408 32.512 32.500 -0.660 0.000 0.902 301 K HN 0.623 nan 8.250 nan 0.000 0.478 302 K N 3.355 123.581 120.400 -0.289 0.000 2.127 302 K HA 0.121 4.442 4.320 0.000 0.000 0.240 302 K C -1.705 174.805 176.600 -0.151 0.000 1.024 302 K CA -1.822 54.364 56.287 -0.167 0.000 0.918 302 K CB 0.377 32.802 32.500 -0.126 0.000 1.108 302 K HN 0.182 nan 8.250 nan 0.000 0.485 303 P HA -0.196 nan 4.420 nan 0.000 0.219 303 P C 0.665 177.910 177.300 -0.092 0.000 1.146 303 P CA 1.152 64.208 63.100 -0.073 0.000 0.808 303 P CB 0.057 31.732 31.700 -0.042 0.000 0.779 304 A N -1.255 121.474 122.820 -0.152 0.000 1.986 304 A HA -0.271 4.049 4.320 0.000 0.000 0.220 304 A C 2.195 179.593 177.584 -0.310 0.000 1.171 304 A CA 1.581 53.449 52.037 -0.283 0.000 0.640 304 A CB -1.852 16.784 19.000 -0.606 0.000 0.811 304 A HN 0.179 nan 8.150 nan 0.000 0.451 305 Y N 0.518 120.566 120.300 -0.420 0.000 2.070 305 Y HA -0.168 4.383 4.550 0.000 0.000 0.280 305 Y C 2.720 178.454 175.900 -0.276 0.000 1.148 305 Y CA 1.664 59.507 58.100 -0.429 0.000 1.125 305 Y CB -0.681 37.466 38.460 -0.522 0.000 0.975 305 Y HN 0.310 nan 8.280 nan 0.000 0.492 306 A N 0.329 123.188 122.820 0.065 0.000 1.940 306 A HA -0.158 4.162 4.320 0.000 0.000 0.219 306 A C 2.401 179.936 177.584 -0.082 0.000 1.176 306 A CA 2.012 54.057 52.037 0.013 0.000 0.631 306 A CB -1.518 17.493 19.000 0.018 0.000 0.814 306 A HN 0.637 nan 8.150 nan 0.000 0.446 307 A N -0.640 122.122 122.820 -0.096 0.000 1.902 307 A HA 0.013 4.333 4.320 0.000 0.000 0.217 307 A C 2.239 179.740 177.584 -0.138 0.000 1.181 307 A CA 1.760 53.746 52.037 -0.086 0.000 0.623 307 A CB -0.895 18.081 19.000 -0.039 0.000 0.818 307 A HN 0.379 nan 8.150 nan 0.000 0.443 308 V N -0.547 119.240 119.914 -0.212 0.000 2.295 308 V HA -0.302 3.818 4.120 0.000 0.000 0.246 308 V C 2.557 178.501 176.094 -0.250 0.000 1.049 308 V CA 2.399 64.527 62.300 -0.286 0.000 1.024 308 V CB -0.702 30.891 31.823 -0.384 0.000 0.648 308 V HN 0.669 nan 8.190 nan 0.000 0.447 309 M N 0.493 119.927 119.600 -0.277 0.000 2.088 309 M HA -0.261 4.219 4.480 0.000 0.000 0.256 309 M C 2.008 178.264 176.300 -0.074 0.000 1.071 309 M CA 2.107 57.302 55.300 -0.175 0.000 1.097 309 M CB -0.608 31.884 32.600 -0.180 0.000 1.315 309 M HN 0.387 nan 8.290 nan 0.000 0.406 310 E N -0.612 119.536 120.200 -0.086 0.000 2.077 310 E HA -0.166 4.184 4.350 0.000 0.000 0.193 310 E C 1.976 178.530 176.600 -0.076 0.000 0.989 310 E CA 1.300 57.662 56.400 -0.062 0.000 0.800 310 E CB -0.376 29.288 29.700 -0.059 0.000 0.746 310 E HN 0.675 nan 8.360 nan 0.000 0.452 311 A N 0.448 123.184 122.820 -0.140 0.000 1.933 311 A HA -0.154 4.167 4.320 0.000 0.000 0.218 311 A C 1.790 179.246 177.584 -0.212 0.000 1.175 311 A CA 1.070 52.982 52.037 -0.208 0.000 0.628 311 A CB -0.558 18.255 19.000 -0.313 0.000 0.814 311 A HN 0.175 nan 8.150 nan 0.000 0.444 312 F N 0.004 119.880 119.950 -0.124 0.000 2.325 312 F HA 0.098 4.625 4.527 0.000 0.000 0.299 312 F C 2.403 178.153 175.800 -0.084 0.000 1.090 312 F CA 0.778 58.712 58.000 -0.111 0.000 1.392 312 F CB -0.449 38.457 39.000 -0.157 0.000 1.053 312 F HN 0.279 nan 8.300 nan 0.000 0.521 313 G N -0.942 107.913 108.800 0.092 0.000 2.985 313 G HA2 0.384 4.344 3.960 0.000 0.000 0.209 313 G HA3 0.384 4.344 3.960 0.000 0.000 0.209 313 G C 0.556 175.468 174.900 0.019 0.000 1.165 313 G CA 0.565 45.691 45.100 0.043 0.000 0.776 313 G HN 0.376 nan 8.290 nan 0.000 0.541 314 A N 0.000 122.826 122.820 0.010 0.000 2.254 314 A HA 0.000 4.320 4.320 0.000 0.000 0.244 314 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 314 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486