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 3nbq_1_A DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLS 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.295 176.300 -0.008 0.000 2.045 16 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 16 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 17 C N 3.448 122.740 119.300 -0.013 0.000 2.264 17 C HA 0.785 5.243 4.460 -0.004 0.000 0.322 17 C C -2.451 172.533 174.990 -0.010 0.000 1.210 17 C CA -1.663 57.349 59.018 -0.011 0.000 1.539 17 C CB 0.011 27.742 27.740 -0.015 0.000 2.167 17 C HN 0.132 nan 8.230 nan 0.000 0.463 18 P HA 0.186 nan 4.420 nan 0.000 0.274 18 P C -0.545 176.767 177.300 0.021 0.000 1.231 18 P CA -0.126 62.978 63.100 0.008 0.000 0.790 18 P CB 0.562 32.272 31.700 0.016 0.000 0.951 19 V N 3.799 123.732 119.914 0.032 0.000 2.521 19 V HA 0.130 4.248 4.120 -0.004 0.000 0.286 19 V C 1.046 177.229 176.094 0.149 0.000 1.034 19 V CA 0.280 62.612 62.300 0.054 0.000 1.045 19 V CB -0.504 31.349 31.823 0.049 0.000 0.974 19 V HN 0.601 nan 8.190 nan 0.000 0.480 20 R N 5.371 125.925 120.500 0.091 0.000 2.854 20 R HA 0.828 5.166 4.340 -0.004 0.000 0.271 20 R C -1.450 174.797 176.300 -0.088 0.000 0.996 20 R CA -1.013 55.136 56.100 0.083 0.000 0.961 20 R CB 1.626 31.948 30.300 0.038 0.000 1.182 20 R HN 0.473 nan 8.270 nan 0.000 0.479 21 L N 2.072 123.134 121.223 -0.268 0.000 2.334 21 L HA 0.444 4.782 4.340 -0.004 0.000 0.272 21 L C 0.042 176.803 176.870 -0.181 0.000 1.020 21 L CA -1.115 53.542 54.840 -0.304 0.000 0.812 21 L CB 1.611 43.352 42.059 -0.528 0.000 1.264 21 L HN 0.523 nan 8.230 nan 0.000 0.439 22 L N 2.655 123.802 121.223 -0.128 0.000 2.956 22 L HA 0.373 4.711 4.340 -0.004 0.000 0.232 22 L C -0.396 176.435 176.870 -0.066 0.000 1.291 22 L CA -0.016 54.776 54.840 -0.079 0.000 1.122 22 L CB -0.347 41.679 42.059 -0.055 0.000 1.461 22 L HN 0.524 nan 8.230 nan 0.000 0.470 23 N N 0.800 119.447 118.700 -0.088 0.000 2.599 23 N HA 0.282 5.019 4.740 -0.004 0.000 0.283 23 N C -2.180 173.291 175.510 -0.065 0.000 1.160 23 N CA -1.175 51.834 53.050 -0.068 0.000 0.869 23 N CB 2.238 40.682 38.487 -0.071 0.000 1.448 23 N HN -0.166 nan 8.380 nan 0.000 0.535 24 P HA 0.036 nan 4.420 nan 0.000 0.220 24 P C 0.638 177.932 177.300 -0.011 0.000 1.148 24 P CA 0.806 63.894 63.100 -0.020 0.000 0.803 24 P CB 0.366 32.059 31.700 -0.011 0.000 0.782 25 N N -0.494 118.198 118.700 -0.013 0.000 2.573 25 N HA -0.051 4.687 4.740 -0.004 0.000 0.187 25 N C 1.306 176.822 175.510 0.009 0.000 1.107 25 N CA 0.744 53.792 53.050 -0.002 0.000 0.918 25 N CB -0.115 38.369 38.487 -0.006 0.000 0.966 25 N HN 0.190 nan 8.380 nan 0.000 0.448 26 I N 1.004 121.576 120.570 0.004 0.000 2.406 26 I HA -0.055 4.113 4.170 -0.004 0.000 0.249 26 I C 2.424 178.593 176.117 0.087 0.000 1.122 26 I CA 0.398 61.721 61.300 0.039 0.000 1.431 26 I CB -1.315 36.674 38.000 -0.018 0.000 1.087 26 I HN -0.022 nan 8.210 nan 0.000 0.424 27 A N 1.186 124.050 122.820 0.073 0.000 1.930 27 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 27 A C 2.311 179.929 177.584 0.057 0.000 1.175 27 A CA 1.255 53.346 52.037 0.089 0.000 0.627 27 A CB -0.439 18.610 19.000 0.082 0.000 0.815 27 A HN 0.304 nan 8.150 nan 0.000 0.443 28 K N -0.808 119.615 120.400 0.038 0.000 2.152 28 K HA -0.022 4.295 4.320 -0.004 0.000 0.206 28 K C 0.434 177.048 176.600 0.023 0.000 1.048 28 K CA 0.620 56.922 56.287 0.026 0.000 0.933 28 K CB -0.282 32.229 32.500 0.017 0.000 0.721 28 K HN 0.497 nan 8.250 nan 0.000 0.447 29 M N 0.914 120.531 119.600 0.029 0.000 2.239 29 M HA -0.034 4.443 4.480 -0.004 0.000 0.348 29 M C 0.972 177.277 176.300 0.007 0.000 1.239 29 M CA 0.499 55.811 55.300 0.021 0.000 1.114 29 M CB 0.789 33.409 32.600 0.033 0.000 1.641 29 M HN -0.082 nan 8.290 nan 0.000 0.453 30 K N 0.957 121.356 120.400 -0.001 0.000 2.128 30 K HA 0.053 4.371 4.320 -0.004 0.000 0.202 30 K C 0.027 176.609 176.600 -0.029 0.000 1.050 30 K CA 0.900 57.180 56.287 -0.011 0.000 0.966 30 K CB 0.480 32.977 32.500 -0.004 0.000 0.759 30 K HN 0.494 nan 8.250 nan 0.000 0.454 31 E N 0.279 120.464 120.200 -0.024 0.000 2.367 31 E HA 0.191 4.539 4.350 -0.004 0.000 0.273 31 E C -1.633 174.952 176.600 -0.025 0.000 0.903 31 E CA -0.616 55.761 56.400 -0.038 0.000 0.764 31 E CB 2.021 31.715 29.700 -0.010 0.000 1.252 31 E HN -0.074 nan 8.360 nan 0.000 0.446 32 D N 1.638 122.009 120.400 -0.049 0.000 2.549 32 D HA 0.386 5.023 4.640 -0.004 0.000 0.251 32 D C -0.814 175.548 176.300 0.103 0.000 1.153 32 D CA -0.519 53.498 54.000 0.028 0.000 0.861 32 D CB 0.787 41.623 40.800 0.059 0.000 1.207 32 D HN 0.310 nan 8.370 nan 0.000 0.543 33 I N 4.257 124.905 120.570 0.129 0.000 2.312 33 I HA 0.169 4.337 4.170 -0.004 0.000 0.291 33 I C 0.353 176.598 176.117 0.214 0.000 1.031 33 I CA -0.523 60.887 61.300 0.183 0.000 1.293 33 I CB 1.010 39.104 38.000 0.156 0.000 1.403 33 I HN 0.246 nan 8.210 nan 0.000 0.484 34 L N 7.615 129.004 121.223 0.276 0.000 2.387 34 L HA 0.079 4.417 4.340 -0.004 0.000 0.267 34 L C 1.102 178.091 176.870 0.199 0.000 1.197 34 L CA -0.303 54.682 54.840 0.242 0.000 1.070 34 L CB -0.561 41.707 42.059 0.347 0.000 1.349 34 L HN 0.650 nan 8.230 nan 0.000 0.422 35 Y N 2.148 122.460 120.300 0.020 0.000 2.096 35 Y HA -0.363 4.184 4.550 -0.005 0.000 0.278 35 Y C 2.130 177.950 175.900 -0.133 0.000 1.192 35 Y CA 2.258 60.294 58.100 -0.107 0.000 1.143 35 Y CB -0.184 38.115 38.460 -0.268 0.000 0.963 35 Y HN 0.560 nan 8.280 nan 0.000 0.505 36 H N -2.320 116.686 119.070 -0.108 0.000 2.529 36 H HA -0.003 4.550 4.556 -0.004 0.000 0.277 36 H C 1.356 176.773 175.328 0.150 0.000 0.999 36 H CA 1.149 57.130 56.048 -0.111 0.000 1.256 36 H CB -0.189 29.628 29.762 0.091 0.000 1.402 36 H HN 0.282 nan 8.280 nan 0.000 0.566 37 F N -0.080 119.978 119.950 0.180 0.000 2.656 37 F HA 0.120 4.645 4.527 -0.003 0.000 0.291 37 F C 0.985 176.819 175.800 0.057 0.000 1.122 37 F CA 0.191 58.270 58.000 0.131 0.000 1.427 37 F CB -0.284 38.790 39.000 0.122 0.000 1.125 37 F HN 0.074 nan 8.300 nan 0.000 0.583 38 N N 0.811 119.644 118.700 0.221 0.000 2.783 38 N HA -0.212 4.526 4.740 -0.004 0.000 0.247 38 N C -1.230 174.420 175.510 0.233 0.000 1.089 38 N CA 0.302 53.450 53.050 0.162 0.000 0.690 38 N CB -1.453 37.093 38.487 0.097 0.000 0.991 38 N HN 0.230 nan 8.380 nan 0.000 0.552 39 L N -0.031 121.374 121.223 0.303 0.000 2.386 39 L HA 0.699 5.037 4.340 -0.004 0.000 0.271 39 L C 0.304 177.495 176.870 0.535 0.000 0.993 39 L CA -0.505 54.530 54.840 0.324 0.000 0.819 39 L CB 2.221 44.414 42.059 0.222 0.000 1.294 39 L HN 0.335 nan 8.230 nan 0.000 0.414 40 T N -3.476 111.502 114.554 0.706 0.000 2.933 40 T HA 0.217 4.564 4.350 -0.004 0.000 0.305 40 T C 0.825 175.865 174.700 0.567 0.000 1.092 40 T CA -0.033 62.367 62.100 0.500 0.000 1.008 40 T CB 1.739 70.775 68.868 0.280 0.000 1.102 40 T HN 0.718 nan 8.240 nan 0.000 0.469 41 T N -0.052 114.689 114.554 0.311 0.000 2.803 41 T HA -0.191 4.157 4.350 -0.004 0.000 0.269 41 T C 2.148 176.933 174.700 0.141 0.000 1.052 41 T CA 1.897 64.091 62.100 0.158 0.000 1.136 41 T CB -0.884 67.835 68.868 -0.249 0.000 0.864 41 T HN 0.943 nan 8.240 nan 0.000 0.467 42 S N 1.483 117.239 115.700 0.093 0.000 2.461 42 S HA 0.034 4.501 4.470 -0.004 0.000 0.228 42 S C 2.079 176.684 174.600 0.008 0.000 1.005 42 S CA 0.034 58.258 58.200 0.040 0.000 0.942 42 S CB -0.327 62.889 63.200 0.025 0.000 0.776 42 S HN 0.668 nan 8.310 nan 0.000 0.514 43 R N -0.488 119.998 120.500 -0.023 0.000 2.307 43 R HA 0.318 4.656 4.340 -0.004 0.000 0.200 43 R C -0.229 175.836 176.300 -0.392 0.000 0.893 43 R CA 0.215 56.169 56.100 -0.244 0.000 1.042 43 R CB 0.145 30.210 30.300 -0.392 0.000 1.059 43 R HN 0.520 nan 8.270 nan 0.000 0.530 44 H N -0.270 118.873 119.070 0.122 0.000 2.637 44 H HA 0.240 4.794 4.556 -0.004 0.000 0.363 44 H C -0.730 174.669 175.328 0.118 0.000 1.131 44 H CA -0.854 55.218 56.048 0.040 0.000 1.183 44 H CB 1.453 31.136 29.762 -0.131 0.000 1.637 44 H HN -0.181 nan 8.280 nan 0.000 0.531 45 N N 3.009 121.787 118.700 0.131 0.000 2.521 45 N HA 0.021 4.759 4.740 -0.004 0.000 0.236 45 N C -0.043 175.527 175.510 0.100 0.000 1.067 45 N CA 0.107 53.231 53.050 0.125 0.000 0.939 45 N CB 0.117 38.625 38.487 0.034 0.000 1.201 45 N HN 0.486 nan 8.380 nan 0.000 0.511 46 F N 3.685 123.720 119.950 0.142 0.000 2.163 46 F HA 0.095 4.619 4.527 -0.004 0.000 0.297 46 F C -0.534 175.370 175.800 0.172 0.000 1.094 46 F CA 0.641 58.784 58.000 0.239 0.000 1.290 46 F CB -1.042 38.176 39.000 0.363 0.000 1.017 46 F HN 0.449 nan 8.300 nan 0.000 0.483 47 P HA -0.160 nan 4.420 nan 0.000 0.216 47 P C 1.459 178.797 177.300 0.064 0.000 1.153 47 P CA 2.175 65.370 63.100 0.158 0.000 0.848 47 P CB -0.154 31.614 31.700 0.113 0.000 0.787 48 A N -0.987 121.842 122.820 0.015 0.000 1.969 48 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 48 A C 2.167 179.657 177.584 -0.156 0.000 1.169 48 A CA 1.250 53.257 52.037 -0.049 0.000 0.635 48 A CB -1.525 17.450 19.000 -0.043 0.000 0.810 48 A HN 0.113 nan 8.150 nan 0.000 0.445 49 L N -2.801 118.236 121.223 -0.312 0.000 2.095 49 L HA 0.021 4.359 4.340 -0.004 0.000 0.204 49 L C 1.321 177.723 176.870 -0.780 0.000 1.080 49 L CA 1.055 55.444 54.840 -0.752 0.000 0.759 49 L CB -0.094 41.150 42.059 -1.359 0.000 0.914 49 L HN 0.443 nan 8.230 nan 0.000 0.439 50 F N -2.215 117.748 119.950 0.022 0.000 2.915 50 F HA 0.299 4.824 4.527 -0.003 0.000 0.347 50 F C 1.940 177.777 175.800 0.061 0.000 1.104 50 F CA -0.088 57.938 58.000 0.043 0.000 1.126 50 F CB -0.745 38.292 39.000 0.061 0.000 1.145 50 F HN -0.171 nan 8.300 nan 0.000 0.541 51 G N 0.957 109.863 108.800 0.178 0.000 2.475 51 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.220 51 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.220 51 G C 1.282 176.241 174.900 0.098 0.000 1.125 51 G CA 1.573 46.749 45.100 0.128 0.000 0.755 51 G HN 0.419 nan 8.290 nan 0.000 0.565 52 D N 0.175 120.630 120.400 0.093 0.000 2.349 52 D HA 0.032 4.670 4.640 -0.004 0.000 0.224 52 D C 0.745 177.101 176.300 0.094 0.000 1.029 52 D CA -0.263 53.783 54.000 0.077 0.000 0.879 52 D CB -0.371 40.467 40.800 0.063 0.000 0.906 52 D HN 0.132 nan 8.370 nan 0.000 0.528 53 V N 1.241 121.228 119.914 0.122 0.000 2.521 53 V HA 0.067 4.184 4.120 -0.004 0.000 0.286 53 V C 1.149 177.269 176.094 0.044 0.000 1.034 53 V CA 0.097 62.470 62.300 0.123 0.000 1.045 53 V CB 1.493 33.408 31.823 0.153 0.000 0.974 53 V HN 0.027 nan 8.190 nan 0.000 0.480 54 K N 3.536 123.942 120.400 0.011 0.000 2.474 54 K HA 0.327 4.644 4.320 -0.004 0.000 0.204 54 K C -0.425 175.891 176.600 -0.472 0.000 1.220 54 K CA 0.492 56.631 56.287 -0.247 0.000 0.966 54 K CB 0.747 33.039 32.500 -0.347 0.000 1.049 54 K HN 0.518 nan 8.250 nan 0.000 0.554 55 F N 0.548 120.561 119.950 0.105 0.000 2.539 55 F HA 0.373 4.898 4.527 -0.004 0.000 0.318 55 F C -0.291 175.589 175.800 0.134 0.000 1.135 55 F CA -1.155 56.927 58.000 0.136 0.000 0.915 55 F CB 1.951 41.052 39.000 0.168 0.000 1.176 55 F HN -0.456 nan 8.300 nan 0.000 0.440 56 V N 2.292 122.375 119.914 0.281 0.000 2.495 56 V HA 0.417 4.535 4.120 -0.004 0.000 0.298 56 V C -0.743 175.452 176.094 0.168 0.000 1.031 56 V CA -0.885 61.529 62.300 0.192 0.000 0.871 56 V CB 1.826 33.715 31.823 0.111 0.000 0.988 56 V HN 0.944 nan 8.190 nan 0.000 0.432 57 C N 6.663 126.012 119.300 0.082 0.000 2.322 57 C HA 0.855 5.313 4.460 -0.004 0.000 0.324 57 C C -0.069 174.841 174.990 -0.133 0.000 1.284 57 C CA -0.307 58.630 59.018 -0.136 0.000 1.606 57 C CB 0.193 27.575 27.740 -0.596 0.000 2.251 57 C HN 0.913 nan 8.230 nan 0.000 0.502 58 V N 4.543 124.389 119.914 -0.113 0.000 2.715 58 V HA 1.080 5.198 4.120 -0.004 0.000 0.310 58 V C 0.023 176.054 176.094 -0.106 0.000 1.054 58 V CA 0.284 62.560 62.300 -0.040 0.000 0.928 58 V CB 1.245 33.136 31.823 0.113 0.000 1.007 58 V HN 1.325 nan 8.190 nan 0.000 0.437 59 G N 1.468 110.148 108.800 -0.200 0.000 2.608 59 G HA2 0.567 4.525 3.960 -0.004 0.000 0.291 59 G HA3 0.567 4.525 3.960 -0.004 0.000 0.291 59 G C 0.361 174.732 174.900 -0.883 0.000 1.425 59 G CA -0.061 44.788 45.100 -0.418 0.000 0.787 59 G HN 1.170 nan 8.290 nan 0.000 0.484 60 G N -0.359 108.036 108.800 -0.675 0.000 2.404 60 G HA2 0.212 4.170 3.960 -0.004 0.000 0.215 60 G HA3 0.212 4.170 3.960 -0.004 0.000 0.215 60 G C 1.121 175.884 174.900 -0.228 0.000 1.174 60 G CA 1.779 46.581 45.100 -0.496 0.000 0.780 60 G HN 1.481 nan 8.290 nan 0.000 0.537 61 S N 0.443 116.060 115.700 -0.138 0.000 2.489 61 S HA 0.500 4.967 4.470 -0.004 0.000 0.291 61 S C -1.386 173.216 174.600 0.004 0.000 1.151 61 S CA -1.307 56.865 58.200 -0.047 0.000 1.082 61 S CB 2.281 65.462 63.200 -0.031 0.000 1.019 61 S HN -0.079 nan 8.310 nan 0.000 0.492 62 P HA -0.159 nan 4.420 nan 0.000 0.215 62 P C 1.754 179.147 177.300 0.156 0.000 1.157 62 P CA 1.891 65.081 63.100 0.149 0.000 0.874 62 P CB -0.093 31.687 31.700 0.133 0.000 0.790 63 S N -0.398 115.346 115.700 0.073 0.000 2.383 63 S HA -0.176 4.292 4.470 -0.004 0.000 0.227 63 S C 2.155 176.753 174.600 -0.003 0.000 1.026 63 S CA 1.101 59.316 58.200 0.023 0.000 0.981 63 S CB -0.964 62.245 63.200 0.014 0.000 0.818 63 S HN -0.041 nan 8.310 nan 0.000 0.472 64 R N 0.976 121.479 120.500 0.005 0.000 2.105 64 R HA 0.063 4.400 4.340 -0.004 0.000 0.239 64 R C 2.109 178.427 176.300 0.029 0.000 1.135 64 R CA 1.845 57.947 56.100 0.003 0.000 0.967 64 R CB -0.526 29.762 30.300 -0.019 0.000 0.861 64 R HN 0.352 nan 8.270 nan 0.000 0.442 65 M N 0.320 119.949 119.600 0.048 0.000 2.349 65 M HA 0.033 4.511 4.480 -0.004 0.000 0.266 65 M C 1.942 178.275 176.300 0.055 0.000 1.076 65 M CA 1.275 56.642 55.300 0.111 0.000 1.126 65 M CB -0.672 32.019 32.600 0.151 0.000 1.392 65 M HN 0.182 nan 8.290 nan 0.000 0.440 66 K N 0.493 120.782 120.400 -0.186 0.000 2.025 66 K HA -0.043 4.275 4.320 -0.004 0.000 0.207 66 K C 1.975 178.365 176.600 -0.350 0.000 1.049 66 K CA 1.383 57.265 56.287 -0.675 0.000 0.933 66 K CB 0.012 32.029 32.500 -0.806 0.000 0.714 66 K HN 0.219 nan 8.250 nan 0.000 0.438 67 A N 0.769 123.488 122.820 -0.168 0.000 1.986 67 A HA -0.216 4.101 4.320 -0.004 0.000 0.220 67 A C 1.961 179.495 177.584 -0.084 0.000 1.171 67 A CA 1.511 53.484 52.037 -0.105 0.000 0.640 67 A CB -0.772 18.204 19.000 -0.039 0.000 0.811 67 A HN 0.510 nan 8.150 nan 0.000 0.451 68 F N -0.288 119.570 119.950 -0.154 0.000 2.113 68 F HA -0.090 4.435 4.527 -0.003 0.000 0.297 68 F C 1.850 177.547 175.800 -0.171 0.000 1.103 68 F CA 1.571 59.500 58.000 -0.118 0.000 1.248 68 F CB -0.242 38.719 39.000 -0.065 0.000 0.999 68 F HN 0.190 nan 8.300 nan 0.000 0.475 69 I N 0.898 121.347 120.570 -0.200 0.000 2.226 69 I HA -0.261 3.907 4.170 -0.004 0.000 0.245 69 I C 2.502 178.194 176.117 -0.709 0.000 1.100 69 I CA 1.474 62.519 61.300 -0.424 0.000 1.374 69 I CB -0.557 37.221 38.000 -0.369 0.000 1.057 69 I HN 0.060 nan 8.210 nan 0.000 0.413 70 R N -0.740 119.340 120.500 -0.700 0.000 2.091 70 R HA -0.250 4.088 4.340 -0.004 0.000 0.238 70 R C 2.528 178.658 176.300 -0.283 0.000 1.136 70 R CA 1.825 57.643 56.100 -0.470 0.000 0.959 70 R CB -1.195 28.963 30.300 -0.237 0.000 0.856 70 R HN 0.540 nan 8.270 nan 0.000 0.437 71 C N -0.176 118.931 119.300 -0.321 0.000 2.466 71 C HA 0.011 4.469 4.460 -0.004 0.000 0.278 71 C C 2.582 177.383 174.990 -0.315 0.000 1.288 71 C CA 0.507 59.365 59.018 -0.267 0.000 1.722 71 C CB -0.756 26.832 27.740 -0.253 0.000 2.017 71 C HN 0.351 nan 8.230 nan 0.000 0.488 72 V N 1.359 120.963 119.914 -0.518 0.000 2.548 72 V HA 0.130 4.248 4.120 -0.004 0.000 0.249 72 V C 2.479 178.435 176.094 -0.230 0.000 1.055 72 V CA 2.274 64.316 62.300 -0.430 0.000 1.065 72 V CB -0.876 30.570 31.823 -0.628 0.000 0.681 72 V HN 0.695 nan 8.190 nan 0.000 0.462 73 G N -0.225 108.455 108.800 -0.200 0.000 2.480 73 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.216 73 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.216 73 G C 1.817 176.707 174.900 -0.017 0.000 1.200 73 G CA 1.174 46.253 45.100 -0.034 0.000 0.782 73 G HN 0.692 nan 8.290 nan 0.000 0.554 74 A N 0.546 123.346 122.820 -0.034 0.000 1.903 74 A HA -0.149 4.168 4.320 -0.004 0.000 0.219 74 A C 2.239 179.801 177.584 -0.037 0.000 1.191 74 A CA 2.225 54.248 52.037 -0.025 0.000 0.638 74 A CB -0.501 18.479 19.000 -0.032 0.000 0.823 74 A HN 0.354 nan 8.150 nan 0.000 0.451 75 E N -0.307 119.853 120.200 -0.066 0.000 2.085 75 E HA -0.146 4.202 4.350 -0.004 0.000 0.194 75 E C 1.933 178.494 176.600 -0.064 0.000 0.994 75 E CA 1.103 57.467 56.400 -0.061 0.000 0.801 75 E CB -0.320 29.328 29.700 -0.086 0.000 0.743 75 E HN 0.694 nan 8.360 nan 0.000 0.453 76 L N -0.569 120.612 121.223 -0.070 0.000 2.492 76 L HA 0.046 4.384 4.340 -0.004 0.000 0.223 76 L C 1.370 178.221 176.870 -0.031 0.000 1.132 76 L CA 0.530 55.336 54.840 -0.058 0.000 0.850 76 L CB -0.119 41.908 42.059 -0.053 0.000 0.966 76 L HN 0.250 nan 8.230 nan 0.000 0.454 77 G N 0.408 109.195 108.800 -0.021 0.000 2.143 77 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.248 77 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.248 77 G C 0.516 175.417 174.900 0.001 0.000 0.991 77 G CA 0.214 45.308 45.100 -0.009 0.000 0.689 77 G HN 0.354 nan 8.290 nan 0.000 0.522 78 L N 0.070 121.301 121.223 0.013 0.000 2.685 78 L HA 0.313 4.651 4.340 -0.004 0.000 0.233 78 L C 0.753 177.648 176.870 0.042 0.000 1.173 78 L CA -0.150 54.706 54.840 0.028 0.000 0.961 78 L CB 0.316 42.402 42.059 0.045 0.000 1.217 78 L HN 0.132 nan 8.230 nan 0.000 0.478 79 D N 1.968 122.389 120.400 0.036 0.000 2.508 79 D HA 0.121 4.759 4.640 -0.004 0.000 0.224 79 D C 0.280 176.586 176.300 0.010 0.000 1.171 79 D CA -0.399 53.628 54.000 0.044 0.000 1.006 79 D CB 0.208 41.029 40.800 0.036 0.000 1.073 79 D HN 0.337 nan 8.370 nan 0.000 0.513 80 C N 2.736 122.028 119.300 -0.014 0.000 2.443 80 C HA 0.747 5.205 4.460 -0.004 0.000 0.369 80 C C -1.946 173.026 174.990 -0.030 0.000 1.241 80 C CA -1.682 57.320 59.018 -0.026 0.000 2.413 80 C CB 0.318 28.035 27.740 -0.037 0.000 2.451 80 C HN 0.401 nan 8.230 nan 0.000 0.595 81 P HA 0.352 nan 4.420 nan 0.000 0.264 81 P C 1.063 178.345 177.300 -0.029 0.000 1.183 81 P CA 2.213 65.301 63.100 -0.021 0.000 0.763 81 P CB 0.174 31.864 31.700 -0.017 0.000 0.807 82 G N 2.579 111.366 108.800 -0.023 0.000 4.039 82 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.220 82 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.220 82 G C 0.553 175.429 174.900 -0.039 0.000 1.391 82 G CA 0.255 45.340 45.100 -0.025 0.000 0.920 82 G HN 0.786 nan 8.290 nan 0.000 0.599 83 R N 2.196 122.654 120.500 -0.070 0.000 2.641 83 R HA 0.452 4.790 4.340 -0.004 0.000 0.269 83 R C 0.699 176.893 176.300 -0.178 0.000 1.074 83 R CA 0.436 56.471 56.100 -0.108 0.000 1.133 83 R CB 0.325 30.550 30.300 -0.124 0.000 1.029 83 R HN 0.625 nan 8.270 nan 0.000 0.488 84 D N 1.006 121.308 120.400 -0.163 0.000 2.570 84 D HA 0.102 4.740 4.640 -0.004 0.000 0.266 84 D C -1.094 175.002 176.300 -0.340 0.000 1.182 84 D CA -0.158 53.756 54.000 -0.143 0.000 1.088 84 D CB 0.132 40.959 40.800 0.044 0.000 1.186 84 D HN 0.489 nan 8.370 nan 0.000 0.618 85 Y N -0.592 119.723 120.300 0.026 0.000 2.363 85 Y HA 0.370 4.917 4.550 -0.004 0.000 0.325 85 Y C -2.052 173.972 175.900 0.207 0.000 0.984 85 Y CA -2.152 56.004 58.100 0.093 0.000 1.248 85 Y CB 1.972 40.466 38.460 0.057 0.000 1.116 85 Y HN 0.082 nan 8.280 nan 0.000 0.470 86 P HA -0.061 nan 4.420 nan 0.000 0.268 86 P C -0.332 177.119 177.300 0.253 0.000 1.204 86 P CA -0.113 63.113 63.100 0.211 0.000 0.768 86 P CB 0.887 32.649 31.700 0.102 0.000 0.842 87 N N 2.959 121.766 118.700 0.178 0.000 2.416 87 N HA 0.022 4.760 4.740 -0.004 0.000 0.265 87 N C 1.167 176.617 175.510 -0.100 0.000 1.195 87 N CA 0.087 53.072 53.050 -0.109 0.000 0.943 87 N CB -0.359 38.086 38.487 -0.070 0.000 1.115 87 N HN 0.298 nan 8.380 nan 0.000 0.481 88 I N 1.519 121.999 120.570 -0.151 0.000 2.454 88 I HA -0.236 3.932 4.170 -0.004 0.000 0.254 88 I C 1.192 177.253 176.117 -0.095 0.000 1.156 88 I CA 0.737 61.987 61.300 -0.083 0.000 1.433 88 I CB -0.014 37.963 38.000 -0.038 0.000 1.082 88 I HN 0.505 nan 8.210 nan 0.000 0.432 89 C N 1.443 120.665 119.300 -0.130 0.000 2.688 89 C HA 0.517 4.975 4.460 -0.004 0.000 0.297 89 C C 1.436 176.413 174.990 -0.021 0.000 1.308 89 C CA -1.165 57.818 59.018 -0.058 0.000 1.726 89 C CB -1.800 25.916 27.740 -0.040 0.000 1.982 89 C HN 0.387 nan 8.230 nan 0.000 0.604 90 A N 0.385 123.191 122.820 -0.024 0.000 2.531 90 A HA 0.428 4.745 4.320 -0.004 0.000 0.236 90 A C 1.446 179.042 177.584 0.020 0.000 1.062 90 A CA 1.238 53.278 52.037 0.005 0.000 0.760 90 A CB -0.338 18.674 19.000 0.019 0.000 0.995 90 A HN 1.514 nan 8.150 nan 0.000 0.501 91 G N 0.733 109.546 108.800 0.020 0.000 2.194 91 G HA2 -0.099 3.858 3.960 -0.004 0.000 0.236 91 G HA3 -0.099 3.858 3.960 -0.004 0.000 0.236 91 G C 0.485 175.391 174.900 0.010 0.000 0.987 91 G CA 1.031 46.144 45.100 0.022 0.000 0.635 91 G HN 2.312 nan 8.290 nan 0.000 0.520 92 T N -1.899 112.658 114.554 0.005 0.000 2.916 92 T HA 0.614 4.962 4.350 -0.004 0.000 0.292 92 T C -0.019 174.671 174.700 -0.016 0.000 1.064 92 T CA 0.393 62.483 62.100 -0.017 0.000 1.011 92 T CB 2.195 71.047 68.868 -0.027 0.000 1.152 92 T HN 0.298 nan 8.240 nan 0.000 0.510 93 D N -0.965 119.411 120.400 -0.040 0.000 2.535 93 D HA 0.166 4.804 4.640 -0.004 0.000 0.229 93 D C 1.398 177.635 176.300 -0.106 0.000 1.238 93 D CA -0.534 53.438 54.000 -0.046 0.000 0.824 93 D CB 0.201 40.983 40.800 -0.030 0.000 1.045 93 D HN 0.320 nan 8.370 nan 0.000 0.500 94 R N -0.003 120.394 120.500 -0.172 0.000 2.055 94 R HA 0.066 4.404 4.340 -0.004 0.000 0.228 94 R C -0.053 175.867 176.300 -0.634 0.000 1.143 94 R CA 0.966 56.796 56.100 -0.450 0.000 0.945 94 R CB -0.449 29.549 30.300 -0.503 0.000 0.841 94 R HN 0.244 nan 8.270 nan 0.000 0.429 95 Y N -0.895 119.470 120.300 0.110 0.000 2.477 95 Y HA 0.598 5.146 4.550 -0.003 0.000 0.347 95 Y C -0.158 175.751 175.900 0.014 0.000 0.981 95 Y CA -1.404 56.760 58.100 0.106 0.000 1.033 95 Y CB 1.765 40.379 38.460 0.257 0.000 1.245 95 Y HN 0.076 nan 8.280 nan 0.000 0.455 96 A N 3.854 126.739 122.820 0.110 0.000 2.306 96 A HA 0.903 5.220 4.320 -0.004 0.000 0.330 96 A C -0.849 176.565 177.584 -0.284 0.000 1.146 96 A CA -0.737 51.229 52.037 -0.120 0.000 0.827 96 A CB 1.327 20.296 19.000 -0.052 0.000 1.178 96 A HN 0.832 nan 8.150 nan 0.000 0.490 97 M N 1.555 120.773 119.600 -0.636 0.000 2.371 97 M HA 0.607 5.085 4.480 -0.004 0.000 0.287 97 M C -2.330 173.551 176.300 -0.698 0.000 1.149 97 M CA -0.310 54.678 55.300 -0.520 0.000 0.929 97 M CB 1.747 34.103 32.600 -0.407 0.000 1.683 97 M HN 0.764 nan 8.290 nan 0.000 0.470 98 Y N 1.841 122.166 120.300 0.042 0.000 2.553 98 Y HA 0.642 5.189 4.550 -0.004 0.000 0.347 98 Y C -0.863 175.109 175.900 0.119 0.000 1.019 98 Y CA -0.911 57.245 58.100 0.093 0.000 1.032 98 Y CB 2.077 40.580 38.460 0.072 0.000 1.284 98 Y HN 0.537 nan 8.280 nan 0.000 0.466 99 K N 1.247 121.849 120.400 0.337 0.000 2.468 99 K HA 0.805 5.122 4.320 -0.004 0.000 0.252 99 K C -2.242 174.542 176.600 0.306 0.000 0.932 99 K CA -0.868 55.583 56.287 0.272 0.000 0.794 99 K CB 2.692 35.337 32.500 0.240 0.000 1.241 99 K HN 0.550 nan 8.250 nan 0.000 0.428 100 V N 4.246 124.302 119.914 0.238 0.000 2.668 100 V HA 0.554 4.672 4.120 -0.004 0.000 0.304 100 V C 0.506 176.695 176.094 0.159 0.000 1.071 100 V CA 0.761 63.202 62.300 0.236 0.000 0.894 100 V CB 1.016 33.003 31.823 0.273 0.000 1.008 100 V HN 1.102 nan 8.190 nan 0.000 0.425 101 G N 8.401 117.279 108.800 0.130 0.000 2.684 101 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.332 101 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.332 101 G C -1.341 173.638 174.900 0.132 0.000 1.306 101 G CA 0.738 45.901 45.100 0.106 0.000 1.002 101 G HN 0.764 nan 8.290 nan 0.000 0.545 102 P HA 0.345 nan 4.420 nan 0.000 0.257 102 P C -0.094 177.358 177.300 0.252 0.000 1.325 102 P CA 0.243 63.453 63.100 0.183 0.000 0.850 102 P CB 0.179 31.995 31.700 0.193 0.000 1.324 103 V N 1.141 121.195 119.914 0.234 0.000 2.459 103 V HA 0.350 4.468 4.120 -0.004 0.000 0.295 103 V C 0.014 176.250 176.094 0.237 0.000 1.029 103 V CA -0.898 61.563 62.300 0.269 0.000 0.874 103 V CB 2.040 33.999 31.823 0.228 0.000 0.985 103 V HN -0.098 nan 8.190 nan 0.000 0.438 104 L N 3.581 124.943 121.223 0.233 0.000 2.329 104 L HA 0.711 5.049 4.340 -0.004 0.000 0.279 104 L C 0.059 177.040 176.870 0.184 0.000 1.014 104 L CA 0.387 55.334 54.840 0.179 0.000 0.814 104 L CB 2.122 44.238 42.059 0.094 0.000 1.257 104 L HN 0.696 nan 8.230 nan 0.000 0.424 105 S N 3.201 119.011 115.700 0.183 0.000 2.596 105 S HA 0.800 5.268 4.470 -0.004 0.000 0.318 105 S C -1.317 173.345 174.600 0.102 0.000 1.097 105 S CA -0.485 57.828 58.200 0.189 0.000 1.080 105 S CB 0.779 64.182 63.200 0.338 0.000 0.991 105 S HN 0.360 nan 8.310 nan 0.000 0.471 106 V N 4.635 124.568 119.914 0.032 0.000 2.525 106 V HA 0.514 4.632 4.120 -0.004 0.000 0.299 106 V C 0.355 176.460 176.094 0.018 0.000 1.034 106 V CA -0.992 61.301 62.300 -0.011 0.000 0.863 106 V CB 1.516 33.298 31.823 -0.068 0.000 0.999 106 V HN 0.934 nan 8.190 nan 0.000 0.423 107 S N 2.489 118.220 115.700 0.051 0.000 2.593 107 S HA 0.335 4.803 4.470 -0.004 0.000 0.269 107 S C 0.434 175.132 174.600 0.163 0.000 1.334 107 S CA 0.512 58.728 58.200 0.028 0.000 1.015 107 S CB 0.555 63.800 63.200 0.075 0.000 0.912 107 S HN 1.231 nan 8.310 nan 0.000 0.541 108 H N -1.102 118.079 119.070 0.184 0.000 3.367 108 H HA 0.495 5.049 4.556 -0.004 0.000 0.257 108 H C 0.983 176.474 175.328 0.272 0.000 1.201 108 H CA -0.365 55.820 56.048 0.228 0.000 1.102 108 H CB -0.652 29.134 29.762 0.040 0.000 1.656 108 H HN 1.137 nan 8.280 nan 0.000 0.662 109 G N 1.404 110.348 108.800 0.241 0.000 2.578 109 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.284 109 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.284 109 G C -0.205 174.840 174.900 0.241 0.000 1.283 109 G CA 0.253 45.457 45.100 0.173 0.000 0.944 109 G HN 0.442 nan 8.290 nan 0.000 0.558 110 M N 1.349 121.042 119.600 0.156 0.000 2.205 110 M HA 0.568 5.046 4.480 -0.004 0.000 0.344 110 M C 0.531 176.900 176.300 0.115 0.000 1.085 110 M CA 0.802 56.181 55.300 0.130 0.000 1.001 110 M CB 1.419 34.060 32.600 0.068 0.000 1.626 110 M HN 2.391 nan 8.290 nan 0.000 0.442 111 G N 2.138 110.998 108.800 0.100 0.000 2.619 111 G HA2 -0.116 3.841 3.960 -0.004 0.000 0.686 111 G HA3 -0.116 3.841 3.960 -0.004 0.000 0.686 111 G C 0.156 175.078 174.900 0.037 0.000 1.256 111 G CA -1.101 44.042 45.100 0.072 0.000 0.826 111 G HN 0.574 nan 8.290 nan 0.000 0.619 112 I N 1.279 121.870 120.570 0.034 0.000 2.091 112 I HA -0.156 4.012 4.170 -0.004 0.000 0.240 112 I C 0.619 176.758 176.117 0.038 0.000 1.046 112 I CA 2.626 63.937 61.300 0.018 0.000 1.306 112 I CB -2.237 35.820 38.000 0.094 0.000 1.018 112 I HN 0.462 nan 8.210 nan 0.000 0.404 113 P HA -0.105 nan 4.420 nan 0.000 0.217 113 P C 2.168 179.512 177.300 0.073 0.000 1.150 113 P CA 1.671 64.818 63.100 0.078 0.000 0.832 113 P CB -0.006 31.740 31.700 0.077 0.000 0.787 114 S N -1.106 114.649 115.700 0.092 0.000 2.356 114 S HA -0.139 4.329 4.470 -0.004 0.000 0.223 114 S C 1.835 176.541 174.600 0.177 0.000 1.032 114 S CA 0.936 59.234 58.200 0.162 0.000 1.005 114 S CB -0.913 62.397 63.200 0.183 0.000 0.867 114 S HN 0.015 nan 8.310 nan 0.000 0.449 115 I N 1.129 121.730 120.570 0.051 0.000 2.406 115 I HA -0.124 4.044 4.170 -0.004 0.000 0.249 115 I C 2.404 178.476 176.117 -0.076 0.000 1.122 115 I CA 1.473 62.732 61.300 -0.069 0.000 1.431 115 I CB -0.412 37.386 38.000 -0.336 0.000 1.087 115 I HN 0.517 nan 8.210 nan 0.000 0.424 116 S N 1.367 117.044 115.700 -0.039 0.000 2.370 116 S HA -0.240 4.228 4.470 -0.004 0.000 0.226 116 S C 1.982 176.622 174.600 0.067 0.000 1.033 116 S CA 1.607 59.806 58.200 -0.001 0.000 1.011 116 S CB -1.026 62.224 63.200 0.083 0.000 0.852 116 S HN 0.541 nan 8.310 nan 0.000 0.457 117 I N 1.075 121.663 120.570 0.031 0.000 2.179 117 I HA -0.163 4.005 4.170 -0.004 0.000 0.242 117 I C 2.960 178.976 176.117 -0.168 0.000 1.088 117 I CA 1.711 62.985 61.300 -0.044 0.000 1.357 117 I CB -0.415 37.477 38.000 -0.181 0.000 1.051 117 I HN 0.362 nan 8.210 nan 0.000 0.409 118 M N 0.921 120.337 119.600 -0.308 0.000 2.080 118 M HA -0.210 4.268 4.480 -0.004 0.000 0.260 118 M C 2.347 178.523 176.300 -0.207 0.000 1.068 118 M CA 2.066 57.041 55.300 -0.541 0.000 1.109 118 M CB -0.525 31.645 32.600 -0.717 0.000 1.342 118 M HN 0.217 nan 8.290 nan 0.000 0.405 119 L N -1.135 120.007 121.223 -0.135 0.000 2.046 119 L HA -0.263 4.075 4.340 -0.004 0.000 0.208 119 L C 2.660 179.446 176.870 -0.141 0.000 1.077 119 L CA 1.068 55.835 54.840 -0.122 0.000 0.747 119 L CB -1.229 40.729 42.059 -0.167 0.000 0.896 119 L HN 0.389 nan 8.230 nan 0.000 0.432 120 H N 0.413 119.417 119.070 -0.111 0.000 2.319 120 H HA -0.181 4.373 4.556 -0.004 0.000 0.297 120 H C 2.114 177.378 175.328 -0.106 0.000 1.097 120 H CA 1.846 57.835 56.048 -0.099 0.000 1.285 120 H CB 0.077 29.793 29.762 -0.077 0.000 1.368 120 H HN 0.474 nan 8.280 nan 0.000 0.495 121 E N -0.015 120.159 120.200 -0.043 0.000 2.216 121 E HA -0.085 4.263 4.350 -0.004 0.000 0.192 121 E C 2.191 178.862 176.600 0.118 0.000 0.988 121 E CA 0.130 56.458 56.400 -0.121 0.000 0.834 121 E CB 0.108 29.474 29.700 -0.556 0.000 0.772 121 E HN 0.133 nan 8.360 nan 0.000 0.479 122 L N 0.998 122.324 121.223 0.173 0.000 2.068 122 L HA -0.068 4.270 4.340 -0.004 0.000 0.204 122 L C 1.973 178.885 176.870 0.071 0.000 1.076 122 L CA 1.402 56.393 54.840 0.252 0.000 0.753 122 L CB -0.202 41.960 42.059 0.172 0.000 0.910 122 L HN 0.047 nan 8.230 nan 0.000 0.439 123 I N -0.317 120.248 120.570 -0.009 0.000 2.127 123 I HA -0.344 3.824 4.170 -0.004 0.000 0.241 123 I C 2.472 178.543 176.117 -0.077 0.000 1.075 123 I CA 1.542 62.809 61.300 -0.056 0.000 1.334 123 I CB -0.521 37.412 38.000 -0.112 0.000 1.040 123 I HN 0.257 nan 8.210 nan 0.000 0.405 124 K N 0.672 120.997 120.400 -0.125 0.000 2.074 124 K HA -0.227 4.091 4.320 -0.004 0.000 0.209 124 K C 2.204 178.601 176.600 -0.338 0.000 1.048 124 K CA 1.547 57.644 56.287 -0.318 0.000 0.926 124 K CB -0.408 31.941 32.500 -0.252 0.000 0.713 124 K HN 0.357 nan 8.250 nan 0.000 0.444 125 L N 1.137 122.367 121.223 0.011 0.000 2.083 125 L HA -0.176 4.162 4.340 -0.004 0.000 0.209 125 L C 2.012 179.010 176.870 0.213 0.000 1.083 125 L CA 1.189 56.182 54.840 0.255 0.000 0.752 125 L CB -0.085 42.173 42.059 0.331 0.000 0.899 125 L HN 0.152 nan 8.230 nan 0.000 0.433 126 L N -1.405 119.867 121.223 0.080 0.000 2.109 126 L HA -0.213 4.125 4.340 -0.004 0.000 0.207 126 L C 2.492 179.418 176.870 0.093 0.000 1.086 126 L CA 1.140 56.032 54.840 0.086 0.000 0.760 126 L CB -0.719 41.361 42.059 0.035 0.000 0.910 126 L HN 0.310 nan 8.230 nan 0.000 0.437 127 Y N 0.110 120.338 120.300 -0.120 0.000 2.070 127 Y HA -0.341 4.207 4.550 -0.003 0.000 0.280 127 Y C 2.535 178.405 175.900 -0.049 0.000 1.148 127 Y CA 1.740 59.748 58.100 -0.152 0.000 1.125 127 Y CB -0.444 37.831 38.460 -0.309 0.000 0.975 127 Y HN 0.036 nan 8.280 nan 0.000 0.492 128 Y N -0.169 120.160 120.300 0.048 0.000 2.256 128 Y HA -0.133 4.415 4.550 -0.004 0.000 0.288 128 Y C 2.557 178.497 175.900 0.066 0.000 1.155 128 Y CA 0.687 58.742 58.100 -0.074 0.000 1.203 128 Y CB -1.417 36.824 38.460 -0.365 0.000 0.980 128 Y HN 0.276 nan 8.280 nan 0.000 0.530 129 A N -0.267 122.757 122.820 0.339 0.000 2.206 129 A HA 0.037 4.355 4.320 -0.004 0.000 0.211 129 A C 1.281 178.953 177.584 0.147 0.000 1.158 129 A CA 0.469 52.703 52.037 0.330 0.000 0.761 129 A CB -0.496 18.765 19.000 0.435 0.000 0.801 129 A HN 0.453 nan 8.150 nan 0.000 0.473 130 R N -2.535 117.985 120.500 0.034 0.000 3.878 130 R HA -0.165 4.173 4.340 -0.004 0.000 0.330 130 R C -0.272 176.028 176.300 -0.001 0.000 1.186 130 R CA 0.414 56.490 56.100 -0.040 0.000 0.885 130 R CB -3.125 27.162 30.300 -0.023 0.000 1.377 130 R HN 0.542 nan 8.270 nan 0.000 0.523 131 C N 1.165 120.485 119.300 0.034 0.000 2.702 131 C HA 0.332 4.790 4.460 -0.004 0.000 0.411 131 C C 1.401 176.394 174.990 0.005 0.000 1.286 131 C CA 0.430 59.468 59.018 0.034 0.000 1.979 131 C CB 0.751 28.522 27.740 0.053 0.000 2.728 131 C HN 0.603 nan 8.230 nan 0.000 0.652 132 S N 1.392 117.087 115.700 -0.008 0.000 2.570 132 S HA 0.527 4.995 4.470 -0.004 0.000 0.270 132 S C -0.647 173.925 174.600 -0.047 0.000 1.149 132 S CA -0.668 57.519 58.200 -0.021 0.000 0.837 132 S CB 1.082 64.272 63.200 -0.017 0.000 1.124 132 S HN 0.813 nan 8.310 nan 0.000 0.465 133 N N -0.651 118.016 118.700 -0.055 0.000 2.754 133 N HA -0.111 4.627 4.740 -0.004 0.000 0.248 133 N C -0.593 174.830 175.510 -0.145 0.000 1.093 133 N CA 0.843 53.841 53.050 -0.087 0.000 0.699 133 N CB -1.739 36.693 38.487 -0.091 0.000 1.016 133 N HN 0.699 nan 8.380 nan 0.000 0.552 134 V N 0.745 120.594 119.914 -0.108 0.000 2.432 134 V HA 0.219 4.336 4.120 -0.004 0.000 0.271 134 V C 1.017 177.051 176.094 -0.100 0.000 1.046 134 V CA -0.061 62.164 62.300 -0.124 0.000 0.945 134 V CB 1.651 33.439 31.823 -0.059 0.000 0.992 134 V HN 0.148 nan 8.190 nan 0.000 0.471 135 T N 6.819 121.292 114.554 -0.135 0.000 2.767 135 T HA 0.567 4.915 4.350 -0.004 0.000 0.288 135 T C -0.316 174.478 174.700 0.158 0.000 0.963 135 T CA 0.015 62.144 62.100 0.047 0.000 1.019 135 T CB 0.779 69.765 68.868 0.197 0.000 0.923 135 T HN 0.547 nan 8.240 nan 0.000 0.468 136 I N 4.872 125.529 120.570 0.144 0.000 2.436 136 I HA 0.582 4.750 4.170 -0.004 0.000 0.289 136 I C -1.304 174.989 176.117 0.293 0.000 1.010 136 I CA -1.101 60.318 61.300 0.199 0.000 1.098 136 I CB 0.806 38.886 38.000 0.133 0.000 1.266 136 I HN 0.591 nan 8.210 nan 0.000 0.434 137 I N 7.016 127.727 120.570 0.235 0.000 2.498 137 I HA 0.450 4.617 4.170 -0.004 0.000 0.290 137 I C -0.365 175.701 176.117 -0.086 0.000 1.032 137 I CA -0.797 60.571 61.300 0.115 0.000 1.073 137 I CB 1.951 39.969 38.000 0.030 0.000 1.251 137 I HN 0.535 nan 8.210 nan 0.000 0.426 138 R N 7.356 127.660 120.500 -0.327 0.000 2.254 138 R HA 0.603 4.941 4.340 -0.004 0.000 0.318 138 R C -0.819 175.318 176.300 -0.272 0.000 1.031 138 R CA -0.418 55.399 56.100 -0.471 0.000 0.905 138 R CB 0.833 30.572 30.300 -0.936 0.000 1.050 138 R HN 0.750 nan 8.270 nan 0.000 0.456 139 I N 1.640 122.074 120.570 -0.227 0.000 2.404 139 I HA 0.839 5.007 4.170 -0.004 0.000 0.293 139 I C -0.206 175.834 176.117 -0.129 0.000 0.992 139 I CA -0.533 60.663 61.300 -0.172 0.000 1.149 139 I CB 2.126 40.013 38.000 -0.188 0.000 1.315 139 I HN 0.742 nan 8.210 nan 0.000 0.446 140 G N 3.668 112.410 108.800 -0.096 0.000 2.731 140 G HA2 0.666 4.624 3.960 -0.004 0.000 0.309 140 G HA3 0.666 4.624 3.960 -0.004 0.000 0.309 140 G C -0.981 173.893 174.900 -0.044 0.000 1.273 140 G CA -0.130 44.934 45.100 -0.059 0.000 0.798 140 G HN 0.815 nan 8.290 nan 0.000 0.509 141 T N -2.247 112.299 114.554 -0.013 0.000 2.926 141 T HA 0.853 5.200 4.350 -0.004 0.000 0.289 141 T C -0.097 174.612 174.700 0.015 0.000 1.054 141 T CA 0.199 62.302 62.100 0.004 0.000 1.015 141 T CB 1.621 70.509 68.868 0.035 0.000 1.167 141 T HN 2.062 nan 8.240 nan 0.000 0.526 142 S N -0.946 114.763 115.700 0.014 0.000 2.615 142 S HA 0.705 5.172 4.470 -0.004 0.000 0.268 142 S C -0.399 174.193 174.600 -0.014 0.000 1.146 142 S CA -0.802 57.398 58.200 -0.000 0.000 0.818 142 S CB 0.858 64.042 63.200 -0.027 0.000 1.111 142 S HN 1.409 nan 8.310 nan 0.000 0.465 143 G N -0.363 108.411 108.800 -0.043 0.000 2.356 143 G HA2 0.626 4.584 3.960 -0.004 0.000 0.322 143 G HA3 0.626 4.584 3.960 -0.004 0.000 0.322 143 G C 0.221 175.090 174.900 -0.052 0.000 1.125 143 G CA -0.368 44.696 45.100 -0.060 0.000 0.885 143 G HN 1.060 nan 8.290 nan 0.000 0.467 144 G N 0.050 108.824 108.800 -0.044 0.000 2.448 144 G HA2 0.523 4.480 3.960 -0.004 0.000 0.285 144 G HA3 0.523 4.480 3.960 -0.004 0.000 0.285 144 G C -0.265 174.624 174.900 -0.018 0.000 1.176 144 G CA -0.683 44.397 45.100 -0.035 0.000 0.852 144 G HN 0.664 nan 8.290 nan 0.000 0.530 145 I N 1.496 122.074 120.570 0.014 0.000 2.390 145 I HA 0.412 4.580 4.170 -0.004 0.000 0.283 145 I C 0.976 177.187 176.117 0.156 0.000 1.016 145 I CA -0.230 61.107 61.300 0.062 0.000 1.151 145 I CB 1.392 39.446 38.000 0.089 0.000 1.293 145 I HN 0.856 nan 8.210 nan 0.000 0.458 146 G N 5.588 114.407 108.800 0.031 0.000 2.160 146 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.244 146 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.244 146 G C -0.385 174.548 174.900 0.055 0.000 1.022 146 G CA -0.213 44.880 45.100 -0.011 0.000 0.741 146 G HN 0.503 nan 8.290 nan 0.000 0.508 147 L N -0.249 120.988 121.223 0.024 0.000 2.371 147 L HA 0.567 4.904 4.340 -0.004 0.000 0.262 147 L C 0.628 177.484 176.870 -0.024 0.000 1.006 147 L CA -1.325 53.518 54.840 0.005 0.000 0.818 147 L CB 1.748 43.804 42.059 -0.005 0.000 1.354 147 L HN 0.426 nan 8.230 nan 0.000 0.415 148 E N 1.277 121.457 120.200 -0.032 0.000 2.373 148 E HA 0.284 4.632 4.350 -0.004 0.000 0.267 148 E C -2.536 174.008 176.600 -0.094 0.000 1.032 148 E CA -1.905 54.470 56.400 -0.042 0.000 0.889 148 E CB 0.313 29.997 29.700 -0.028 0.000 0.984 148 E HN 0.179 nan 8.360 nan 0.000 0.425 149 P HA -0.042 nan 4.420 nan 0.000 0.263 149 P C 0.622 177.595 177.300 -0.545 0.000 1.175 149 P CA 1.625 64.619 63.100 -0.176 0.000 0.761 149 P CB 0.412 32.137 31.700 0.043 0.000 0.794 150 G N 1.331 109.582 108.800 -0.916 0.000 2.176 150 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.253 150 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.253 150 G C 0.292 174.866 174.900 -0.542 0.000 0.979 150 G CA 0.045 44.375 45.100 -1.283 0.000 0.641 150 G HN 0.600 nan 8.290 nan 0.000 0.530 151 T N 0.993 115.354 114.554 -0.322 0.000 2.916 151 T HA 0.432 4.780 4.350 -0.004 0.000 0.303 151 T C 0.631 175.233 174.700 -0.163 0.000 1.025 151 T CA 0.085 62.089 62.100 -0.162 0.000 1.142 151 T CB 2.220 71.032 68.868 -0.093 0.000 0.947 151 T HN 0.421 nan 8.240 nan 0.000 0.544 152 V N 4.331 124.189 119.914 -0.092 0.000 2.439 152 V HA 0.329 4.447 4.120 -0.004 0.000 0.282 152 V C 0.089 176.168 176.094 -0.023 0.000 1.039 152 V CA -0.555 61.693 62.300 -0.086 0.000 0.913 152 V CB 1.533 33.309 31.823 -0.079 0.000 0.983 152 V HN 0.673 nan 8.190 nan 0.000 0.460 153 V N 6.660 126.546 119.914 -0.046 0.000 2.409 153 V HA 0.475 4.593 4.120 -0.004 0.000 0.291 153 V C -0.097 175.977 176.094 -0.035 0.000 1.020 153 V CA -0.476 61.801 62.300 -0.038 0.000 0.848 153 V CB 1.680 33.472 31.823 -0.053 0.000 0.990 153 V HN 0.655 nan 8.190 nan 0.000 0.430 154 I N 3.656 124.212 120.570 -0.024 0.000 2.325 154 I HA 0.251 4.419 4.170 -0.004 0.000 0.291 154 I C 0.647 176.744 176.117 -0.033 0.000 1.019 154 I CA 0.012 61.295 61.300 -0.029 0.000 1.302 154 I CB 1.420 39.407 38.000 -0.023 0.000 1.401 154 I HN 0.532 nan 8.210 nan 0.000 0.485 155 T N 5.598 120.133 114.554 -0.032 0.000 2.814 155 T HA 0.036 4.384 4.350 -0.004 0.000 0.297 155 T C 1.040 175.728 174.700 -0.019 0.000 0.956 155 T CA -0.137 61.947 62.100 -0.027 0.000 1.123 155 T CB 1.287 70.145 68.868 -0.018 0.000 0.902 155 T HN 0.665 nan 8.240 nan 0.000 0.528 156 E N 2.740 122.925 120.200 -0.025 0.000 2.030 156 E HA 0.002 4.350 4.350 -0.004 0.000 0.189 156 E C 0.238 176.831 176.600 -0.011 0.000 0.974 156 E CA 0.815 57.202 56.400 -0.020 0.000 0.807 156 E CB 0.379 30.061 29.700 -0.030 0.000 0.771 156 E HN 0.622 nan 8.360 nan 0.000 0.451 157 Q N -0.305 119.488 119.800 -0.011 0.000 2.323 157 Q HA 0.525 4.863 4.340 -0.004 0.000 0.271 157 Q C -1.558 174.448 176.000 0.010 0.000 1.048 157 Q CA -0.687 55.117 55.803 0.002 0.000 0.792 157 Q CB 2.237 30.978 28.738 0.004 0.000 1.280 157 Q HN 0.208 nan 8.270 nan 0.000 0.441 158 A N 2.185 125.018 122.820 0.022 0.000 2.347 158 A HA 0.516 4.834 4.320 -0.004 0.000 0.287 158 A C 0.071 177.683 177.584 0.047 0.000 1.199 158 A CA -0.355 51.700 52.037 0.030 0.000 0.851 158 A CB -0.135 18.885 19.000 0.033 0.000 1.118 158 A HN 0.509 nan 8.150 nan 0.000 0.525 159 V N 1.055 121.004 119.914 0.059 0.000 3.019 159 V HA 0.774 4.892 4.120 -0.004 0.000 0.317 159 V C -0.115 176.042 176.094 0.104 0.000 1.094 159 V CA -0.711 61.640 62.300 0.086 0.000 1.000 159 V CB 1.700 33.587 31.823 0.106 0.000 1.060 159 V HN 0.888 nan 8.190 nan 0.000 0.443 160 D N 0.816 121.275 120.400 0.099 0.000 2.469 160 D HA 0.218 4.856 4.640 -0.004 0.000 0.278 160 D C 1.256 177.603 176.300 0.077 0.000 1.231 160 D CA 0.471 54.523 54.000 0.086 0.000 1.075 160 D CB 0.068 40.901 40.800 0.055 0.000 1.121 160 D HN 0.829 nan 8.370 nan 0.000 0.571 161 T N -3.610 110.965 114.554 0.036 0.000 3.118 161 T HA 0.003 4.351 4.350 -0.004 0.000 0.260 161 T C 1.289 175.849 174.700 -0.234 0.000 1.139 161 T CA 0.128 62.256 62.100 0.047 0.000 1.085 161 T CB -0.959 67.949 68.868 0.067 0.000 0.934 161 T HN 0.429 nan 8.240 nan 0.000 0.518 162 C N 1.310 120.384 119.300 -0.376 0.000 2.778 162 C HA 0.487 4.945 4.460 -0.004 0.000 0.294 162 C C 0.027 174.567 174.990 -0.749 0.000 1.331 162 C CA -1.107 57.465 59.018 -0.742 0.000 1.741 162 C CB -2.049 25.490 27.740 -0.335 0.000 2.106 162 C HN 0.630 nan 8.230 nan 0.000 0.603 163 F N 0.006 119.964 119.950 0.013 0.000 2.965 163 F HA -0.164 4.360 4.527 -0.004 0.000 0.287 163 F C 0.322 176.117 175.800 -0.009 0.000 0.790 163 F CA 0.291 58.280 58.000 -0.017 0.000 1.279 163 F CB -2.450 36.521 39.000 -0.048 0.000 1.409 163 F HN 0.311 nan 8.300 nan 0.000 0.446 164 K N 0.376 120.828 120.400 0.086 0.000 2.203 164 K HA 0.834 5.151 4.320 -0.004 0.000 0.251 164 K C 0.497 177.132 176.600 0.057 0.000 0.944 164 K CA -0.310 56.011 56.287 0.057 0.000 0.829 164 K CB 2.015 34.525 32.500 0.017 0.000 1.125 164 K HN 0.062 nan 8.250 nan 0.000 0.430 165 A N 3.298 126.147 122.820 0.048 0.000 3.029 165 A HA 0.064 4.382 4.320 -0.004 0.000 0.251 165 A C -0.529 177.087 177.584 0.053 0.000 1.749 165 A CA 0.038 52.103 52.037 0.048 0.000 1.386 165 A CB -0.601 18.418 19.000 0.032 0.000 1.043 165 A HN 0.701 nan 8.150 nan 0.000 0.638 166 E N -0.486 119.756 120.200 0.070 0.000 2.343 166 E HA 0.585 4.933 4.350 -0.004 0.000 0.270 166 E C -1.572 175.124 176.600 0.160 0.000 0.895 166 E CA -0.761 55.689 56.400 0.082 0.000 0.767 166 E CB 2.117 31.837 29.700 0.034 0.000 1.248 166 E HN 0.318 nan 8.360 nan 0.000 0.440 167 F N 1.886 121.832 119.950 -0.007 0.000 2.499 167 F HA 0.276 4.800 4.527 -0.005 0.000 0.333 167 F C -0.734 175.062 175.800 -0.007 0.000 1.138 167 F CA -0.682 57.315 58.000 -0.005 0.000 0.945 167 F CB 1.349 40.345 39.000 -0.006 0.000 1.181 167 F HN 0.385 nan 8.300 nan 0.000 0.435 168 E N 6.761 126.599 120.200 -0.603 0.000 2.156 168 E HA 0.336 4.683 4.350 -0.004 0.000 0.279 168 E C -1.271 174.833 176.600 -0.826 0.000 0.965 168 E CA -0.437 55.625 56.400 -0.563 0.000 0.789 168 E CB 1.279 30.820 29.700 -0.266 0.000 1.098 168 E HN 0.874 nan 8.360 nan 0.000 0.397 169 Q N 3.708 123.129 119.800 -0.632 0.000 2.496 169 Q HA 0.501 4.839 4.340 -0.004 0.000 0.286 169 Q C -0.773 175.113 176.000 -0.189 0.000 1.103 169 Q CA -1.036 54.532 55.803 -0.392 0.000 0.813 169 Q CB 1.378 29.933 28.738 -0.306 0.000 1.444 169 Q HN 0.361 nan 8.270 nan 0.000 0.443 170 I N 1.997 122.504 120.570 -0.104 0.000 2.336 170 I HA 0.387 4.555 4.170 -0.004 0.000 0.292 170 I C -0.694 175.400 176.117 -0.039 0.000 0.991 170 I CA -0.882 60.380 61.300 -0.064 0.000 1.227 170 I CB 1.314 39.288 38.000 -0.044 0.000 1.366 170 I HN 0.474 nan 8.210 nan 0.000 0.466 171 V N 7.154 127.047 119.914 -0.036 0.000 2.444 171 V HA 0.341 4.458 4.120 -0.004 0.000 0.294 171 V C 0.546 176.628 176.094 -0.021 0.000 1.022 171 V CA -0.820 61.467 62.300 -0.022 0.000 0.850 171 V CB 1.651 33.464 31.823 -0.017 0.000 0.992 171 V HN 0.677 nan 8.190 nan 0.000 0.426 172 L N 5.099 126.312 121.223 -0.017 0.000 3.739 172 L HA -0.285 4.053 4.340 -0.004 0.000 0.442 172 L C 1.439 178.299 176.870 -0.017 0.000 1.241 172 L CA 0.756 55.586 54.840 -0.016 0.000 0.819 172 L CB -1.877 40.173 42.059 -0.015 0.000 1.679 172 L HN 1.166 nan 8.230 nan 0.000 0.889 173 G N -1.381 107.408 108.800 -0.019 0.000 2.225 173 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.254 173 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.254 173 G C 0.349 175.235 174.900 -0.024 0.000 0.988 173 G CA 0.644 45.732 45.100 -0.019 0.000 0.625 173 G HN 0.441 nan 8.290 nan 0.000 0.527 174 K N 0.917 121.300 120.400 -0.027 0.000 2.159 174 K HA 0.452 4.770 4.320 -0.004 0.000 0.266 174 K C 0.369 176.942 176.600 -0.045 0.000 0.975 174 K CA -0.890 55.377 56.287 -0.032 0.000 0.865 174 K CB 0.532 33.015 32.500 -0.028 0.000 1.087 174 K HN 0.217 nan 8.250 nan 0.000 0.446 175 R N 2.234 122.704 120.500 -0.051 0.000 2.404 175 R HA 0.114 4.452 4.340 -0.004 0.000 0.315 175 R C -0.547 175.709 176.300 -0.073 0.000 1.032 175 R CA -0.168 55.890 56.100 -0.071 0.000 0.992 175 R CB 0.382 30.641 30.300 -0.068 0.000 0.959 175 R HN 0.208 nan 8.270 nan 0.000 0.428 176 V N 6.534 126.391 119.914 -0.095 0.000 2.334 176 V HA 0.304 4.422 4.120 -0.004 0.000 0.281 176 V C 0.292 176.313 176.094 -0.121 0.000 1.016 176 V CA -0.598 61.651 62.300 -0.086 0.000 0.832 176 V CB 1.371 33.156 31.823 -0.064 0.000 0.999 176 V HN 0.610 nan 8.190 nan 0.000 0.439 177 I N 5.923 126.440 120.570 -0.089 0.000 2.304 177 I HA 0.480 4.648 4.170 -0.004 0.000 0.291 177 I C 0.489 176.584 176.117 -0.036 0.000 1.018 177 I CA -0.193 61.057 61.300 -0.084 0.000 1.260 177 I CB 0.751 38.715 38.000 -0.061 0.000 1.390 177 I HN 0.499 nan 8.210 nan 0.000 0.475 178 R N 5.088 125.585 120.500 -0.005 0.000 2.787 178 R HA 0.541 4.879 4.340 -0.004 0.000 0.271 178 R C -0.607 175.735 176.300 0.070 0.000 0.993 178 R CA -1.116 55.012 56.100 0.047 0.000 0.993 178 R CB 1.949 32.304 30.300 0.092 0.000 1.155 178 R HN 0.454 nan 8.270 nan 0.000 0.486 179 K N 1.061 121.489 120.400 0.046 0.000 2.218 179 K HA 0.124 4.442 4.320 -0.004 0.000 0.276 179 K C -0.131 176.494 176.600 0.042 0.000 1.022 179 K CA -0.185 56.126 56.287 0.039 0.000 0.946 179 K CB 1.152 33.661 32.500 0.015 0.000 1.000 179 K HN 0.590 nan 8.250 nan 0.000 0.468 180 T N -0.553 114.027 114.554 0.043 0.000 2.771 180 T HA 0.239 4.587 4.350 -0.004 0.000 0.291 180 T C -0.593 174.105 174.700 -0.003 0.000 0.954 180 T CA -0.840 61.271 62.100 0.019 0.000 1.045 180 T CB 0.909 69.798 68.868 0.036 0.000 0.917 180 T HN 0.512 nan 8.240 nan 0.000 0.484 181 D N 3.010 123.392 120.400 -0.030 0.000 2.542 181 D HA 0.454 5.091 4.640 -0.004 0.000 0.252 181 D C -0.905 175.369 176.300 -0.044 0.000 1.222 181 D CA -0.555 53.426 54.000 -0.032 0.000 0.895 181 D CB 0.894 41.673 40.800 -0.036 0.000 1.207 181 D HN 0.578 nan 8.370 nan 0.000 0.558 182 L N 3.362 124.572 121.223 -0.020 0.000 2.322 182 L HA 0.420 4.758 4.340 -0.004 0.000 0.281 182 L C 0.551 177.415 176.870 -0.010 0.000 1.014 182 L CA -1.058 53.775 54.840 -0.011 0.000 0.815 182 L CB 1.604 43.672 42.059 0.015 0.000 1.247 182 L HN 0.461 nan 8.230 nan 0.000 0.421 183 N N 3.002 121.695 118.700 -0.011 0.000 2.414 183 N HA -0.052 4.685 4.740 -0.004 0.000 0.268 183 N C 0.702 176.212 175.510 0.001 0.000 1.286 183 N CA 0.308 53.356 53.050 -0.003 0.000 0.896 183 N CB 0.877 39.367 38.487 0.004 0.000 1.093 183 N HN 0.640 nan 8.380 nan 0.000 0.480 184 K N 3.510 123.912 120.400 0.003 0.000 2.097 184 K HA -0.121 4.197 4.320 -0.004 0.000 0.206 184 K C 1.593 178.200 176.600 0.012 0.000 1.049 184 K CA 1.143 57.433 56.287 0.004 0.000 0.933 184 K CB 0.208 32.710 32.500 0.004 0.000 0.717 184 K HN 0.519 nan 8.250 nan 0.000 0.442 185 K N 0.634 121.048 120.400 0.023 0.000 2.097 185 K HA -0.110 4.208 4.320 -0.004 0.000 0.205 185 K C 2.103 178.734 176.600 0.052 0.000 1.050 185 K CA 0.745 57.056 56.287 0.040 0.000 0.938 185 K CB -0.174 32.355 32.500 0.049 0.000 0.718 185 K HN 0.015 nan 8.250 nan 0.000 0.442 186 L N 1.313 122.561 121.223 0.041 0.000 2.046 186 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 186 L C 2.094 178.935 176.870 -0.049 0.000 1.077 186 L CA 1.432 56.279 54.840 0.013 0.000 0.747 186 L CB -0.468 41.591 42.059 0.000 0.000 0.896 186 L HN -0.119 nan 8.230 nan 0.000 0.432 187 V N -0.375 119.521 119.914 -0.030 0.000 2.324 187 V HA -0.339 3.778 4.120 -0.004 0.000 0.250 187 V C 2.668 178.756 176.094 -0.011 0.000 1.060 187 V CA 1.855 64.136 62.300 -0.031 0.000 1.042 187 V CB -0.738 31.074 31.823 -0.017 0.000 0.650 187 V HN 0.529 nan 8.190 nan 0.000 0.450 188 Q N -0.274 119.533 119.800 0.013 0.000 2.119 188 Q HA -0.179 4.159 4.340 -0.004 0.000 0.201 188 Q C 2.214 178.248 176.000 0.057 0.000 0.972 188 Q CA 1.465 57.286 55.803 0.031 0.000 0.847 188 Q CB -0.334 28.425 28.738 0.035 0.000 0.903 188 Q HN 0.725 nan 8.270 nan 0.000 0.433 189 E N 0.408 120.659 120.200 0.084 0.000 2.077 189 E HA -0.123 4.225 4.350 -0.004 0.000 0.193 189 E C 2.167 178.867 176.600 0.166 0.000 0.989 189 E CA 0.674 57.177 56.400 0.172 0.000 0.800 189 E CB -0.064 29.829 29.700 0.321 0.000 0.746 189 E HN 0.224 nan 8.360 nan 0.000 0.452 190 L N 0.374 121.598 121.223 0.002 0.000 2.056 190 L HA -0.177 4.160 4.340 -0.004 0.000 0.207 190 L C 2.453 179.354 176.870 0.052 0.000 1.078 190 L CA 0.391 55.211 54.840 -0.032 0.000 0.749 190 L CB -0.251 41.703 42.059 -0.175 0.000 0.901 190 L HN 0.170 nan 8.230 nan 0.000 0.433 191 L N -0.467 120.776 121.223 0.034 0.000 2.017 191 L HA -0.221 4.116 4.340 -0.004 0.000 0.208 191 L C 2.341 179.240 176.870 0.048 0.000 1.073 191 L CA 1.555 56.416 54.840 0.034 0.000 0.745 191 L CB -0.507 41.563 42.059 0.020 0.000 0.894 191 L HN 0.088 nan 8.230 nan 0.000 0.432 192 L N -0.649 120.618 121.223 0.072 0.000 1.971 192 L HA -0.320 4.018 4.340 -0.004 0.000 0.215 192 L C 2.621 179.559 176.870 0.113 0.000 1.072 192 L CA 2.276 57.168 54.840 0.086 0.000 0.758 192 L CB -0.974 41.149 42.059 0.107 0.000 0.889 192 L HN 0.423 nan 8.230 nan 0.000 0.433 193 C N -1.819 117.594 119.300 0.188 0.000 2.413 193 C HA -0.161 4.296 4.460 -0.004 0.000 0.277 193 C C 3.190 178.227 174.990 0.077 0.000 1.265 193 C CA 1.221 60.411 59.018 0.287 0.000 1.752 193 C CB -1.212 26.804 27.740 0.460 0.000 1.998 193 C HN 0.700 nan 8.230 nan 0.000 0.489 194 S N 0.207 115.923 115.700 0.027 0.000 2.371 194 S HA -0.030 4.438 4.470 -0.004 0.000 0.224 194 S C 2.090 176.600 174.600 -0.150 0.000 1.029 194 S CA 1.267 59.409 58.200 -0.097 0.000 0.978 194 S CB -0.287 62.898 63.200 -0.026 0.000 0.833 194 S HN 0.614 nan 8.310 nan 0.000 0.466 195 A N 1.154 123.933 122.820 -0.068 0.000 1.933 195 A HA -0.115 4.203 4.320 -0.004 0.000 0.218 195 A C 1.940 179.477 177.584 -0.078 0.000 1.175 195 A CA 1.669 53.666 52.037 -0.066 0.000 0.628 195 A CB -0.610 18.376 19.000 -0.023 0.000 0.814 195 A HN 0.688 nan 8.150 nan 0.000 0.444 196 E N -0.237 119.930 120.200 -0.055 0.000 2.047 196 E HA -0.117 4.231 4.350 -0.004 0.000 0.191 196 E C 1.989 178.488 176.600 -0.168 0.000 0.987 196 E CA 1.085 57.452 56.400 -0.055 0.000 0.799 196 E CB -0.270 29.462 29.700 0.054 0.000 0.752 196 E HN 0.610 nan 8.360 nan 0.000 0.449 197 L N 0.248 121.286 121.223 -0.308 0.000 2.027 197 L HA -0.118 4.220 4.340 -0.004 0.000 0.206 197 L C 1.636 178.306 176.870 -0.333 0.000 1.074 197 L CA 0.733 55.320 54.840 -0.421 0.000 0.745 197 L CB -0.176 41.540 42.059 -0.573 0.000 0.898 197 L HN 0.116 nan 8.230 nan 0.000 0.433 198 S N -0.605 114.893 115.700 -0.337 0.000 3.587 198 S HA -0.233 4.234 4.470 -0.004 0.000 0.337 198 S C 0.890 175.317 174.600 -0.288 0.000 1.119 198 S CA 1.082 59.120 58.200 -0.270 0.000 0.976 198 S CB -0.988 62.116 63.200 -0.159 0.000 0.922 198 S HN 0.608 nan 8.310 nan 0.000 0.503 199 E N -0.643 119.268 120.200 -0.480 0.000 2.476 199 E HA 0.322 4.670 4.350 -0.004 0.000 0.199 199 E C 0.127 176.625 176.600 -0.169 0.000 1.021 199 E CA 0.636 56.843 56.400 -0.322 0.000 0.907 199 E CB 0.399 29.942 29.700 -0.261 0.000 0.974 199 E HN 0.741 nan 8.360 nan 0.000 0.489 200 F N -2.978 116.952 119.950 -0.035 0.000 2.725 200 F HA 0.304 4.829 4.527 -0.003 0.000 0.309 200 F C -0.628 175.147 175.800 -0.040 0.000 1.132 200 F CA -1.566 56.414 58.000 -0.033 0.000 0.957 200 F CB 0.376 39.357 39.000 -0.032 0.000 1.286 200 F HN -0.425 nan 8.300 nan 0.000 0.440 201 T N 1.681 116.356 114.554 0.201 0.000 2.908 201 T HA 0.405 4.753 4.350 -0.004 0.000 0.301 201 T C -0.216 174.592 174.700 0.180 0.000 1.019 201 T CA 0.415 62.584 62.100 0.115 0.000 1.152 201 T CB 0.163 69.065 68.868 0.055 0.000 0.966 201 T HN 0.705 nan 8.240 nan 0.000 0.540 202 T N 3.228 117.846 114.554 0.107 0.000 2.879 202 T HA 0.593 4.941 4.350 -0.004 0.000 0.290 202 T C -0.081 174.641 174.700 0.038 0.000 0.993 202 T CA -0.778 61.384 62.100 0.104 0.000 0.975 202 T CB 1.288 70.225 68.868 0.115 0.000 0.981 202 T HN 0.615 nan 8.240 nan 0.000 0.439 203 V N 0.876 120.801 119.914 0.018 0.000 3.046 203 V HA 0.948 5.065 4.120 -0.004 0.000 0.316 203 V C -0.790 175.293 176.094 -0.017 0.000 1.104 203 V CA -0.866 61.430 62.300 -0.007 0.000 1.006 203 V CB 1.966 33.778 31.823 -0.019 0.000 1.058 203 V HN 0.583 nan 8.190 nan 0.000 0.440 204 V N 2.117 122.013 119.914 -0.029 0.000 2.459 204 V HA 0.997 5.115 4.120 -0.004 0.000 0.295 204 V C 0.696 176.754 176.094 -0.060 0.000 1.029 204 V CA 0.764 63.041 62.300 -0.037 0.000 0.874 204 V CB 0.928 32.734 31.823 -0.029 0.000 0.985 204 V HN 1.561 nan 8.190 nan 0.000 0.438 205 G N 3.441 112.201 108.800 -0.067 0.000 2.488 205 G HA2 0.342 4.300 3.960 -0.004 0.000 0.301 205 G HA3 0.342 4.300 3.960 -0.004 0.000 0.301 205 G C -1.658 173.193 174.900 -0.081 0.000 1.339 205 G CA -0.835 44.208 45.100 -0.095 0.000 0.803 205 G HN 0.476 nan 8.290 nan 0.000 0.482 206 N N 0.039 118.680 118.700 -0.098 0.000 2.524 206 N HA 0.624 5.362 4.740 -0.004 0.000 0.283 206 N C -0.535 174.938 175.510 -0.062 0.000 1.142 206 N CA 0.083 53.092 53.050 -0.068 0.000 0.984 206 N CB 1.513 39.963 38.487 -0.061 0.000 1.155 206 N HN 0.401 nan 8.380 nan 0.000 0.467 207 T N 1.149 115.685 114.554 -0.031 0.000 2.786 207 T HA 0.330 4.677 4.350 -0.004 0.000 0.283 207 T C 0.112 174.817 174.700 0.009 0.000 0.992 207 T CA -0.527 61.559 62.100 -0.022 0.000 0.954 207 T CB 0.816 69.670 68.868 -0.024 0.000 0.934 207 T HN 0.315 nan 8.240 nan 0.000 0.440 208 M N 3.600 123.212 119.600 0.019 0.000 2.108 208 M HA 0.443 4.921 4.480 -0.004 0.000 0.354 208 M C -0.489 175.846 176.300 0.058 0.000 1.229 208 M CA -0.520 54.819 55.300 0.066 0.000 1.081 208 M CB 0.194 32.855 32.600 0.101 0.000 1.606 208 M HN 0.696 nan 8.290 nan 0.000 0.467 209 C N 5.400 124.741 119.300 0.069 0.000 2.369 209 C HA 0.798 5.256 4.460 -0.004 0.000 0.358 209 C C 0.415 175.457 174.990 0.087 0.000 1.274 209 C CA -0.044 59.012 59.018 0.063 0.000 1.935 209 C CB 0.238 28.009 27.740 0.052 0.000 2.431 209 C HN 0.946 nan 8.230 nan 0.000 0.545 210 T N 3.446 118.049 114.554 0.081 0.000 2.916 210 T HA 0.513 4.861 4.350 -0.004 0.000 0.292 210 T C 0.305 175.064 174.700 0.098 0.000 1.055 210 T CA -0.786 61.368 62.100 0.091 0.000 1.009 210 T CB 1.252 70.169 68.868 0.083 0.000 1.118 210 T HN 0.538 nan 8.240 nan 0.000 0.497 211 L N 0.230 121.513 121.223 0.101 0.000 2.607 211 L HA 0.430 4.768 4.340 -0.004 0.000 0.228 211 L C 0.308 177.249 176.870 0.119 0.000 1.123 211 L CA 0.223 55.126 54.840 0.106 0.000 0.890 211 L CB 0.105 42.221 42.059 0.096 0.000 1.103 211 L HN 0.791 nan 8.230 nan 0.000 0.468 212 D N -2.217 118.262 120.400 0.131 0.000 2.859 212 D HA 0.116 4.754 4.640 -0.004 0.000 0.223 212 D C 0.116 176.530 176.300 0.189 0.000 1.218 212 D CA -0.605 53.501 54.000 0.177 0.000 0.850 212 D CB 1.423 42.324 40.800 0.169 0.000 1.656 212 D HN -0.060 nan 8.370 nan 0.000 0.484 213 F N 2.477 122.451 119.950 0.040 0.000 2.416 213 F HA 0.113 4.636 4.527 -0.006 0.000 0.296 213 F C 0.206 175.846 175.800 -0.266 0.000 1.099 213 F CA 1.023 58.947 58.000 -0.127 0.000 1.427 213 F CB 0.159 39.030 39.000 -0.215 0.000 1.079 213 F HN 0.450 nan 8.300 nan 0.000 0.536 214 Y N 0.382 120.823 120.300 0.236 0.000 2.483 214 Y HA 0.064 4.616 4.550 0.002 0.000 0.243 214 Y C 2.417 178.406 175.900 0.148 0.000 1.024 214 Y CA 0.980 59.179 58.100 0.165 0.000 1.091 214 Y CB -1.068 37.504 38.460 0.186 0.000 1.034 214 Y HN -0.229 nan 8.280 nan 0.000 0.475 215 E N 0.120 120.533 120.200 0.356 0.000 2.160 215 E HA -0.175 4.173 4.350 -0.004 0.000 0.195 215 E C 2.228 178.929 176.600 0.169 0.000 0.991 215 E CA 0.979 57.575 56.400 0.327 0.000 0.810 215 E CB -0.479 29.386 29.700 0.275 0.000 0.742 215 E HN 0.644 nan 8.360 nan 0.000 0.466 216 G N 0.534 109.414 108.800 0.133 0.000 2.470 216 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.220 216 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.220 216 G C 1.263 176.192 174.900 0.049 0.000 1.121 216 G CA 0.372 45.517 45.100 0.075 0.000 0.766 216 G HN 0.206 nan 8.290 nan 0.000 0.553 217 Q N -1.048 118.767 119.800 0.024 0.000 2.139 217 Q HA 0.323 4.660 4.340 -0.004 0.000 0.219 217 Q C 1.225 177.239 176.000 0.023 0.000 0.805 217 Q CA 0.141 55.939 55.803 -0.009 0.000 1.024 217 Q CB 1.078 29.707 28.738 -0.183 0.000 1.163 217 Q HN 0.391 nan 8.270 nan 0.000 0.485 218 G N 2.037 110.860 108.800 0.038 0.000 2.176 218 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.252 218 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.252 218 G C -0.030 175.007 174.900 0.228 0.000 1.024 218 G CA 0.064 45.165 45.100 0.003 0.000 0.755 218 G HN 0.200 nan 8.290 nan 0.000 0.507 219 R N -0.950 119.690 120.500 0.233 0.000 2.582 219 R HA 0.498 4.836 4.340 -0.004 0.000 0.271 219 R C 1.421 177.895 176.300 0.290 0.000 1.078 219 R CA -0.308 55.918 56.100 0.211 0.000 1.127 219 R CB 0.428 30.800 30.300 0.120 0.000 1.038 219 R HN 0.237 nan 8.270 nan 0.000 0.500 220 L N 1.329 122.662 121.223 0.184 0.000 2.607 220 L HA 0.059 4.396 4.340 -0.004 0.000 0.228 220 L C 0.659 177.560 176.870 0.051 0.000 1.123 220 L CA 0.229 55.104 54.840 0.059 0.000 0.890 220 L CB -0.036 42.059 42.059 0.059 0.000 1.103 220 L HN 0.657 nan 8.230 nan 0.000 0.468 221 D N -0.645 119.847 120.400 0.154 0.000 2.501 221 D HA 0.119 4.757 4.640 -0.004 0.000 0.226 221 D C 0.835 177.182 176.300 0.079 0.000 1.198 221 D CA -0.140 53.943 54.000 0.137 0.000 0.830 221 D CB 0.066 40.977 40.800 0.185 0.000 1.014 221 D HN 0.032 nan 8.370 nan 0.000 0.496 222 G N -0.094 108.731 108.800 0.042 0.000 2.588 222 G HA2 0.397 4.355 3.960 -0.004 0.000 0.278 222 G HA3 0.397 4.355 3.960 -0.004 0.000 0.278 222 G C 0.906 175.665 174.900 -0.235 0.000 1.307 222 G CA -0.149 44.754 45.100 -0.327 0.000 1.016 222 G HN 0.188 nan 8.290 nan 0.000 0.503 223 A N -1.293 121.378 122.820 -0.247 0.000 2.169 223 A HA 0.450 4.768 4.320 -0.004 0.000 0.212 223 A C 0.713 178.239 177.584 -0.096 0.000 1.153 223 A CA 0.488 52.438 52.037 -0.146 0.000 0.756 223 A CB -0.292 18.631 19.000 -0.130 0.000 0.813 223 A HN 0.365 nan 8.150 nan 0.000 0.471 224 L N -1.679 119.492 121.223 -0.086 0.000 2.431 224 L HA 0.570 4.908 4.340 -0.004 0.000 0.266 224 L C -1.117 175.696 176.870 -0.095 0.000 0.978 224 L CA -0.659 54.143 54.840 -0.065 0.000 0.822 224 L CB 2.300 44.344 42.059 -0.025 0.000 1.310 224 L HN 0.054 nan 8.230 nan 0.000 0.409 225 C N 1.201 120.405 119.300 -0.160 0.000 2.928 225 C HA 0.299 4.757 4.460 -0.004 0.000 0.396 225 C C 1.014 175.807 174.990 -0.328 0.000 1.052 225 C CA -0.189 58.605 59.018 -0.372 0.000 1.251 225 C CB 1.019 28.483 27.740 -0.459 0.000 1.684 225 C HN 0.974 nan 8.230 nan 0.000 0.501 226 S N 2.962 118.502 115.700 -0.266 0.000 2.548 226 S HA 0.202 4.670 4.470 -0.004 0.000 0.215 226 S C 0.207 174.787 174.600 -0.034 0.000 0.976 226 S CA 0.198 58.345 58.200 -0.087 0.000 0.908 226 S CB -0.215 63.004 63.200 0.031 0.000 0.781 226 S HN 0.976 nan 8.310 nan 0.000 0.519 227 Y N 1.034 121.336 120.300 0.004 0.000 2.699 227 Y HA 0.846 5.395 4.550 -0.002 0.000 0.326 227 Y C 0.209 176.117 175.900 0.013 0.000 1.141 227 Y CA -0.863 57.239 58.100 0.004 0.000 1.246 227 Y CB 0.169 38.627 38.460 -0.004 0.000 1.426 227 Y HN 0.054 nan 8.280 nan 0.000 0.559 228 T N -3.290 111.418 114.554 0.257 0.000 2.926 228 T HA 0.271 4.619 4.350 -0.004 0.000 0.289 228 T C 0.671 175.488 174.700 0.195 0.000 1.054 228 T CA -0.260 61.929 62.100 0.148 0.000 1.015 228 T CB 1.775 70.697 68.868 0.090 0.000 1.167 228 T HN 0.877 nan 8.240 nan 0.000 0.526 229 E N 0.901 121.175 120.200 0.123 0.000 2.136 229 E HA -0.233 4.115 4.350 -0.004 0.000 0.202 229 E C 1.833 178.489 176.600 0.094 0.000 1.019 229 E CA 1.963 58.427 56.400 0.106 0.000 0.819 229 E CB -0.267 29.472 29.700 0.066 0.000 0.739 229 E HN 0.671 nan 8.360 nan 0.000 0.458 230 K N -0.064 120.384 120.400 0.080 0.000 2.097 230 K HA -0.137 4.181 4.320 -0.004 0.000 0.206 230 K C 1.779 178.421 176.600 0.071 0.000 1.049 230 K CA 1.424 57.748 56.287 0.063 0.000 0.933 230 K CB -0.080 32.451 32.500 0.051 0.000 0.717 230 K HN 0.354 nan 8.250 nan 0.000 0.442 231 D N 0.732 121.188 120.400 0.093 0.000 2.103 231 D HA -0.157 4.480 4.640 -0.004 0.000 0.199 231 D C 1.876 178.201 176.300 0.042 0.000 0.978 231 D CA 0.870 54.910 54.000 0.067 0.000 0.829 231 D CB 0.007 40.858 40.800 0.085 0.000 0.981 231 D HN 0.183 nan 8.370 nan 0.000 0.464 232 K N 0.934 121.374 120.400 0.067 0.000 2.020 232 K HA -0.265 4.053 4.320 -0.004 0.000 0.212 232 K C 2.146 178.801 176.600 0.091 0.000 1.050 232 K CA 1.491 57.817 56.287 0.065 0.000 0.929 232 K CB -0.003 32.581 32.500 0.141 0.000 0.714 232 K HN -0.135 nan 8.250 nan 0.000 0.443 233 Q N 0.152 119.994 119.800 0.070 0.000 2.135 233 Q HA -0.069 4.269 4.340 -0.004 0.000 0.204 233 Q C 1.840 177.861 176.000 0.036 0.000 0.981 233 Q CA 2.090 57.917 55.803 0.039 0.000 0.856 233 Q CB -0.388 28.366 28.738 0.027 0.000 0.902 233 Q HN 0.497 nan 8.270 nan 0.000 0.425 234 A N -1.289 121.569 122.820 0.063 0.000 1.968 234 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 234 A C 1.884 179.533 177.584 0.109 0.000 1.169 234 A CA 1.164 53.242 52.037 0.067 0.000 0.638 234 A CB -0.705 18.340 19.000 0.074 0.000 0.812 234 A HN 0.520 nan 8.150 nan 0.000 0.446 235 Y N 0.543 120.848 120.300 0.008 0.000 2.220 235 Y HA -0.023 4.527 4.550 -0.001 0.000 0.291 235 Y C 1.854 177.783 175.900 0.048 0.000 1.129 235 Y CA 1.392 59.520 58.100 0.047 0.000 1.161 235 Y CB -0.243 38.212 38.460 -0.008 0.000 0.997 235 Y HN 0.194 nan 8.280 nan 0.000 0.522 236 L N -0.169 121.011 121.223 -0.071 0.000 2.046 236 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 236 L C 2.444 179.222 176.870 -0.153 0.000 1.077 236 L CA 1.333 56.083 54.840 -0.150 0.000 0.747 236 L CB -0.552 41.478 42.059 -0.047 0.000 0.896 236 L HN 0.183 nan 8.230 nan 0.000 0.432 237 E N 0.477 120.620 120.200 -0.096 0.000 2.051 237 E HA -0.213 4.135 4.350 -0.004 0.000 0.192 237 E C 2.324 178.860 176.600 -0.106 0.000 0.991 237 E CA 1.453 57.803 56.400 -0.082 0.000 0.799 237 E CB -0.250 29.415 29.700 -0.060 0.000 0.748 237 E HN 0.461 nan 8.360 nan 0.000 0.449 238 A N 1.616 124.361 122.820 -0.125 0.000 1.908 238 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 238 A C 2.437 179.675 177.584 -0.577 0.000 1.181 238 A CA 2.228 54.178 52.037 -0.145 0.000 0.627 238 A CB -0.601 18.457 19.000 0.098 0.000 0.818 238 A HN 0.278 nan 8.150 nan 0.000 0.445 239 A N -1.503 120.759 122.820 -0.930 0.000 1.858 239 A HA -0.132 4.185 4.320 -0.004 0.000 0.216 239 A C 2.143 179.304 177.584 -0.705 0.000 1.190 239 A CA 1.646 52.823 52.037 -1.433 0.000 0.617 239 A CB -0.962 17.483 19.000 -0.926 0.000 0.827 239 A HN 0.698 nan 8.150 nan 0.000 0.443 240 Y N 0.598 120.618 120.300 -0.467 0.000 2.114 240 Y HA -0.230 4.318 4.550 -0.004 0.000 0.282 240 Y C 2.656 178.405 175.900 -0.252 0.000 1.165 240 Y CA 1.817 59.743 58.100 -0.290 0.000 1.148 240 Y CB -0.348 37.992 38.460 -0.201 0.000 0.972 240 Y HN 0.319 nan 8.280 nan 0.000 0.504 241 A N -0.182 122.600 122.820 -0.064 0.000 2.015 241 A HA 0.025 4.343 4.320 -0.004 0.000 0.219 241 A C 2.073 179.558 177.584 -0.164 0.000 1.163 241 A CA 1.306 53.301 52.037 -0.069 0.000 0.646 241 A CB -1.125 17.860 19.000 -0.024 0.000 0.806 241 A HN 0.532 nan 8.150 nan 0.000 0.448 242 A N -1.843 120.805 122.820 -0.286 0.000 2.302 242 A HA 0.448 4.766 4.320 -0.004 0.000 0.219 242 A C 1.587 179.039 177.584 -0.220 0.000 1.243 242 A CA 1.063 52.969 52.037 -0.218 0.000 0.856 242 A CB -0.860 18.022 19.000 -0.196 0.000 0.893 242 A HN 1.743 nan 8.150 nan 0.000 0.491 243 G N -1.823 106.801 108.800 -0.294 0.000 2.195 243 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.224 243 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.224 243 G C 0.189 174.908 174.900 -0.302 0.000 0.990 243 G CA -0.042 44.895 45.100 -0.272 0.000 0.639 243 G HN 0.716 nan 8.290 nan 0.000 0.514 244 V N 1.863 121.575 119.914 -0.338 0.000 2.555 244 V HA 0.491 4.609 4.120 -0.004 0.000 0.286 244 V C 1.352 177.286 176.094 -0.267 0.000 1.044 244 V CA 0.102 62.244 62.300 -0.264 0.000 1.026 244 V CB 1.444 33.108 31.823 -0.266 0.000 0.981 244 V HN 0.307 nan 8.190 nan 0.000 0.480 245 R N 2.687 123.081 120.500 -0.177 0.000 2.453 245 R HA 0.248 4.586 4.340 -0.004 0.000 0.233 245 R C 0.119 176.380 176.300 -0.065 0.000 0.895 245 R CA 0.059 56.084 56.100 -0.126 0.000 1.028 245 R CB 0.286 30.508 30.300 -0.131 0.000 1.255 245 R HN 0.902 nan 8.270 nan 0.000 0.571 246 N N -0.003 118.655 118.700 -0.069 0.000 2.823 246 N HA 0.299 5.037 4.740 -0.004 0.000 0.251 246 N C -1.140 174.343 175.510 -0.045 0.000 1.392 246 N CA -0.610 52.408 53.050 -0.053 0.000 0.864 246 N CB 1.450 39.905 38.487 -0.052 0.000 1.481 246 N HN -0.146 nan 8.380 nan 0.000 0.508 247 I N 0.093 120.638 120.570 -0.041 0.000 2.533 247 I HA 0.482 4.650 4.170 -0.004 0.000 0.290 247 I C -0.474 175.630 176.117 -0.022 0.000 1.056 247 I CA -0.444 60.839 61.300 -0.028 0.000 1.057 247 I CB 1.970 39.946 38.000 -0.039 0.000 1.240 247 I HN 0.828 nan 8.210 nan 0.000 0.423 248 E N 4.897 125.097 120.200 0.000 0.000 2.151 248 E HA 0.534 4.882 4.350 -0.004 0.000 0.197 248 E C -0.731 175.892 176.600 0.038 0.000 1.085 248 E CA -0.692 55.720 56.400 0.021 0.000 0.873 248 E CB 1.058 30.765 29.700 0.012 0.000 2.021 248 E HN 0.437 nan 8.360 nan 0.000 0.468 249 M N -0.786 118.838 119.600 0.041 0.000 2.241 249 M HA 0.341 4.819 4.480 -0.004 0.000 0.374 249 M C -0.129 176.173 176.300 0.003 0.000 0.922 249 M CA 0.257 55.587 55.300 0.051 0.000 1.031 249 M CB 0.801 33.461 32.600 0.099 0.000 1.864 249 M HN 0.478 nan 8.290 nan 0.000 0.636 250 E N -0.626 119.542 120.200 -0.054 0.000 2.571 250 E HA 0.074 4.422 4.350 -0.004 0.000 0.222 250 E C 1.736 178.245 176.600 -0.152 0.000 0.904 250 E CA 0.495 56.805 56.400 -0.151 0.000 1.157 250 E CB 0.494 30.010 29.700 -0.306 0.000 1.158 250 E HN 0.306 nan 8.360 nan 0.000 0.540 251 S N 0.405 116.046 115.700 -0.099 0.000 2.382 251 S HA -0.209 4.259 4.470 -0.004 0.000 0.228 251 S C 2.104 176.700 174.600 -0.007 0.000 1.027 251 S CA 1.437 59.610 58.200 -0.045 0.000 0.991 251 S CB -0.436 62.746 63.200 -0.029 0.000 0.823 251 S HN 0.244 nan 8.310 nan 0.000 0.469 252 S N 1.403 117.060 115.700 -0.071 0.000 2.355 252 S HA -0.012 4.455 4.470 -0.004 0.000 0.222 252 S C 1.923 176.266 174.600 -0.428 0.000 1.031 252 S CA 0.906 59.035 58.200 -0.118 0.000 0.993 252 S CB -1.156 62.055 63.200 0.019 0.000 0.859 252 S HN 0.432 nan 8.310 nan 0.000 0.453 253 V N 0.894 120.348 119.914 -0.766 0.000 2.427 253 V HA -0.031 4.086 4.120 -0.004 0.000 0.248 253 V C 1.988 177.815 176.094 -0.446 0.000 1.051 253 V CA 1.935 63.587 62.300 -1.082 0.000 1.048 253 V CB -0.853 30.418 31.823 -0.920 0.000 0.666 253 V HN 0.533 nan 8.190 nan 0.000 0.456 254 F N 1.695 121.414 119.950 -0.386 0.000 2.069 254 F HA -0.173 4.351 4.527 -0.004 0.000 0.298 254 F C 2.277 177.952 175.800 -0.208 0.000 1.113 254 F CA 2.351 60.191 58.000 -0.266 0.000 1.214 254 F CB -0.821 38.042 39.000 -0.227 0.000 0.978 254 F HN 0.191 nan 8.300 nan 0.000 0.474 255 A N 0.008 122.767 122.820 -0.102 0.000 1.972 255 A HA 0.010 4.328 4.320 -0.004 0.000 0.219 255 A C 2.261 179.736 177.584 -0.181 0.000 1.169 255 A CA 1.560 53.510 52.037 -0.146 0.000 0.635 255 A CB -1.443 17.550 19.000 -0.012 0.000 0.810 255 A HN 0.530 nan 8.150 nan 0.000 0.446 256 A N -1.297 121.414 122.820 -0.182 0.000 2.072 256 A HA 0.206 4.524 4.320 -0.004 0.000 0.216 256 A C 2.089 179.588 177.584 -0.141 0.000 1.156 256 A CA 1.267 53.242 52.037 -0.105 0.000 0.701 256 A CB -0.302 18.714 19.000 0.026 0.000 0.816 256 A HN 0.510 nan 8.150 nan 0.000 0.458 257 M N -2.006 117.449 119.600 -0.243 0.000 2.552 257 M HA -0.004 4.474 4.480 -0.004 0.000 0.264 257 M C 2.089 178.226 176.300 -0.271 0.000 1.159 257 M CA 0.532 55.682 55.300 -0.249 0.000 1.176 257 M CB -0.106 32.308 32.600 -0.310 0.000 1.327 257 M HN 0.463 nan 8.290 nan 0.000 0.481 258 C N 0.530 119.605 119.300 -0.375 0.000 2.462 258 C HA -0.106 4.352 4.460 -0.004 0.000 0.278 258 C C 3.204 178.049 174.990 -0.241 0.000 1.253 258 C CA 1.667 60.460 59.018 -0.374 0.000 1.713 258 C CB -0.911 26.456 27.740 -0.622 0.000 2.049 258 C HN 0.658 nan 8.230 nan 0.000 0.477 259 S N 2.089 117.662 115.700 -0.212 0.000 2.368 259 S HA -0.092 4.376 4.470 -0.004 0.000 0.224 259 S C 2.052 176.590 174.600 -0.103 0.000 1.029 259 S CA 1.359 59.478 58.200 -0.134 0.000 0.988 259 S CB -0.792 62.343 63.200 -0.108 0.000 0.838 259 S HN 0.615 nan 8.310 nan 0.000 0.462 260 A N 0.360 123.117 122.820 -0.105 0.000 2.032 260 A HA -0.096 4.221 4.320 -0.004 0.000 0.221 260 A C 2.004 179.540 177.584 -0.080 0.000 1.165 260 A CA 1.526 53.514 52.037 -0.080 0.000 0.645 260 A CB -1.271 17.683 19.000 -0.077 0.000 0.807 260 A HN 0.707 nan 8.150 nan 0.000 0.453 261 C N -0.992 118.247 119.300 -0.102 0.000 2.589 261 C HA 0.524 4.982 4.460 -0.004 0.000 0.307 261 C C 1.715 176.664 174.990 -0.068 0.000 1.328 261 C CA -0.124 58.840 59.018 -0.091 0.000 1.742 261 C CB -1.211 26.458 27.740 -0.119 0.000 2.037 261 C HN 1.105 nan 8.230 nan 0.000 0.592 262 G N 1.081 109.843 108.800 -0.064 0.000 2.147 262 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.244 262 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.244 262 G C -0.360 174.508 174.900 -0.053 0.000 1.005 262 G CA 0.052 45.124 45.100 -0.046 0.000 0.713 262 G HN 0.468 nan 8.290 nan 0.000 0.515 263 L N -0.388 120.787 121.223 -0.080 0.000 2.331 263 L HA 0.603 4.940 4.340 -0.004 0.000 0.275 263 L C 0.554 177.374 176.870 -0.083 0.000 1.022 263 L CA -0.672 54.119 54.840 -0.083 0.000 0.812 263 L CB 1.606 43.600 42.059 -0.108 0.000 1.257 263 L HN 0.205 nan 8.230 nan 0.000 0.435 264 Q N 1.686 121.456 119.800 -0.049 0.000 2.296 264 Q HA 0.712 5.050 4.340 -0.004 0.000 0.257 264 Q C -0.705 175.287 176.000 -0.014 0.000 0.942 264 Q CA -0.433 55.355 55.803 -0.025 0.000 0.939 264 Q CB 1.677 30.425 28.738 0.018 0.000 1.198 264 Q HN 0.720 nan 8.270 nan 0.000 0.429 265 A N 1.911 124.706 122.820 -0.042 0.000 2.355 265 A HA 0.932 5.249 4.320 -0.004 0.000 0.324 265 A C -1.138 176.494 177.584 0.079 0.000 1.117 265 A CA -0.434 51.590 52.037 -0.022 0.000 0.785 265 A CB 1.506 20.339 19.000 -0.279 0.000 1.254 265 A HN 0.719 nan 8.150 nan 0.000 0.453 266 A N 0.722 123.665 122.820 0.205 0.000 2.556 266 A HA 0.758 5.076 4.320 -0.004 0.000 0.294 266 A C -1.393 176.279 177.584 0.147 0.000 1.091 266 A CA -0.483 51.626 52.037 0.120 0.000 0.704 266 A CB 1.504 20.495 19.000 -0.014 0.000 1.300 266 A HN 1.372 nan 8.150 nan 0.000 0.406 267 V N 0.910 120.841 119.914 0.030 0.000 2.531 267 V HA 0.590 4.707 4.120 -0.004 0.000 0.301 267 V C -0.877 175.170 176.094 -0.079 0.000 1.034 267 V CA -0.497 61.756 62.300 -0.078 0.000 0.865 267 V CB 1.674 33.452 31.823 -0.076 0.000 0.995 267 V HN 0.736 nan 8.190 nan 0.000 0.424 268 V N 3.658 123.510 119.914 -0.104 0.000 2.419 268 V HA 0.438 4.556 4.120 -0.004 0.000 0.287 268 V C -0.394 175.646 176.094 -0.089 0.000 1.017 268 V CA -0.364 61.889 62.300 -0.079 0.000 0.844 268 V CB 1.478 33.265 31.823 -0.061 0.000 1.011 268 V HN 0.969 nan 8.190 nan 0.000 0.429 269 C N 4.061 123.312 119.300 -0.081 0.000 2.456 269 C HA 0.717 5.174 4.460 -0.004 0.000 0.325 269 C C 0.382 175.313 174.990 -0.098 0.000 1.217 269 C CA -0.710 58.258 59.018 -0.083 0.000 1.687 269 C CB 1.788 29.487 27.740 -0.069 0.000 2.270 269 C HN 0.700 nan 8.230 nan 0.000 0.499 270 V N 3.379 123.226 119.914 -0.112 0.000 2.644 270 V HA 0.614 4.731 4.120 -0.004 0.000 0.295 270 V C 0.552 176.577 176.094 -0.116 0.000 1.053 270 V CA 0.205 62.413 62.300 -0.153 0.000 0.987 270 V CB 2.067 33.780 31.823 -0.182 0.000 1.006 270 V HN 1.071 nan 8.190 nan 0.000 0.472 271 T N 4.590 119.052 114.554 -0.154 0.000 2.882 271 T HA 0.447 4.795 4.350 -0.004 0.000 0.287 271 T C 0.637 175.272 174.700 -0.107 0.000 0.992 271 T CA -0.542 61.491 62.100 -0.112 0.000 1.076 271 T CB 1.176 69.977 68.868 -0.110 0.000 0.961 271 T HN 0.526 nan 8.240 nan 0.000 0.490 272 L N 2.139 123.360 121.223 -0.002 0.000 2.590 272 L HA 0.452 4.790 4.340 -0.004 0.000 0.227 272 L C 0.412 177.349 176.870 0.112 0.000 1.099 272 L CA -0.104 54.803 54.840 0.112 0.000 0.872 272 L CB -0.116 42.025 42.059 0.135 0.000 1.088 272 L HN 0.703 nan 8.230 nan 0.000 0.479 273 L N -4.710 116.535 121.223 0.037 0.000 2.838 273 L HA 0.559 4.896 4.340 -0.004 0.000 0.266 273 L C -1.501 175.367 176.870 -0.004 0.000 1.040 273 L CA -0.976 53.885 54.840 0.035 0.000 0.906 273 L CB 1.734 43.818 42.059 0.042 0.000 1.501 273 L HN -0.297 nan 8.230 nan 0.000 0.407 274 N N 0.906 119.604 118.700 -0.003 0.000 2.437 274 N HA 0.376 5.114 4.740 -0.004 0.000 0.259 274 N C 0.295 175.794 175.510 -0.018 0.000 0.983 274 N CA -0.524 52.516 53.050 -0.016 0.000 0.937 274 N CB 1.366 39.843 38.487 -0.017 0.000 1.122 274 N HN 0.623 nan 8.380 nan 0.000 0.499 275 R N 3.089 123.573 120.500 -0.027 0.000 2.235 275 R HA 0.087 4.425 4.340 -0.004 0.000 0.213 275 R C 1.247 177.535 176.300 -0.021 0.000 1.059 275 R CA 0.389 56.471 56.100 -0.029 0.000 0.997 275 R CB -0.272 30.002 30.300 -0.043 0.000 0.884 275 R HN 0.649 nan 8.270 nan 0.000 0.462 276 L N 0.211 121.416 121.223 -0.031 0.000 2.275 276 L HA -0.089 4.249 4.340 -0.004 0.000 0.215 276 L C 1.446 178.302 176.870 -0.023 0.000 1.119 276 L CA 1.222 56.038 54.840 -0.039 0.000 0.790 276 L CB -0.157 41.857 42.059 -0.076 0.000 0.919 276 L HN 0.164 nan 8.230 nan 0.000 0.443 277 E N -0.765 119.426 120.200 -0.014 0.000 2.489 277 E HA 0.252 4.599 4.350 -0.004 0.000 0.204 277 E C 0.680 177.286 176.600 0.010 0.000 1.006 277 E CA 0.208 56.606 56.400 -0.003 0.000 0.936 277 E CB 0.918 30.616 29.700 -0.003 0.000 1.002 277 E HN 0.420 nan 8.360 nan 0.000 0.488 278 G N 0.029 108.836 108.800 0.012 0.000 2.320 278 G HA2 0.007 3.964 3.960 -0.004 0.000 0.297 278 G HA3 0.007 3.964 3.960 -0.004 0.000 0.297 278 G C -1.036 173.874 174.900 0.018 0.000 1.344 278 G CA -0.557 44.557 45.100 0.024 0.000 0.851 278 G HN -0.068 nan 8.290 nan 0.000 0.567 279 D N -0.778 119.642 120.400 0.033 0.000 2.504 279 D HA 0.090 4.727 4.640 -0.004 0.000 0.276 279 D C 0.605 176.939 176.300 0.056 0.000 1.073 279 D CA 0.298 54.311 54.000 0.022 0.000 0.905 279 D CB 0.319 41.154 40.800 0.058 0.000 1.350 279 D HN 0.307 nan 8.370 nan 0.000 0.496 280 Q N 0.948 120.801 119.800 0.088 0.000 2.364 280 Q HA 0.216 4.553 4.340 -0.004 0.000 0.267 280 Q C 0.180 176.239 176.000 0.099 0.000 0.999 280 Q CA 0.394 56.265 55.803 0.113 0.000 0.886 280 Q CB 1.672 30.467 28.738 0.094 0.000 1.243 280 Q HN 0.237 nan 8.270 nan 0.000 0.415 281 I N 1.994 122.635 120.570 0.118 0.000 2.313 281 I HA 0.015 4.183 4.170 -0.004 0.000 0.286 281 I C 0.727 176.889 176.117 0.074 0.000 1.091 281 I CA 0.050 61.412 61.300 0.103 0.000 1.216 281 I CB 0.445 38.524 38.000 0.132 0.000 1.434 281 I HN 0.530 nan 8.210 nan 0.000 0.487 282 S N 0.990 116.726 115.700 0.060 0.000 2.559 282 S HA 0.200 4.668 4.470 -0.004 0.000 0.226 282 S C 0.698 175.312 174.600 0.024 0.000 1.000 282 S CA -0.534 57.691 58.200 0.041 0.000 0.948 282 S CB 0.088 63.312 63.200 0.041 0.000 0.870 282 S HN 0.423 nan 8.310 nan 0.000 0.497 283 S N 4.704 120.417 115.700 0.023 0.000 2.560 283 S HA 0.283 4.751 4.470 -0.004 0.000 0.284 283 S C -2.175 172.399 174.600 -0.044 0.000 1.327 283 S CA -0.621 57.570 58.200 -0.014 0.000 1.055 283 S CB 0.085 63.266 63.200 -0.033 0.000 0.868 283 S HN 0.372 nan 8.310 nan 0.000 0.506 284 P HA 0.094 nan 4.420 nan 0.000 0.268 284 P C 0.701 177.951 177.300 -0.084 0.000 1.208 284 P CA -0.222 62.843 63.100 -0.059 0.000 0.777 284 P CB 0.523 32.189 31.700 -0.058 0.000 0.875 285 R N 2.016 122.479 120.500 -0.060 0.000 2.103 285 R HA -0.197 4.141 4.340 -0.004 0.000 0.242 285 R C 2.017 178.264 176.300 -0.088 0.000 1.142 285 R CA 2.015 58.078 56.100 -0.062 0.000 0.960 285 R CB -0.370 29.907 30.300 -0.039 0.000 0.858 285 R HN 0.628 nan 8.270 nan 0.000 0.439 286 N N 0.076 118.724 118.700 -0.086 0.000 2.188 286 N HA -0.122 4.616 4.740 -0.004 0.000 0.184 286 N C 1.702 177.119 175.510 -0.154 0.000 1.018 286 N CA 1.465 54.459 53.050 -0.093 0.000 0.858 286 N CB -0.697 37.750 38.487 -0.066 0.000 0.989 286 N HN 0.046 nan 8.380 nan 0.000 0.426 287 V N 1.691 121.473 119.914 -0.219 0.000 2.295 287 V HA -0.150 3.967 4.120 -0.004 0.000 0.246 287 V C 2.681 178.387 176.094 -0.647 0.000 1.049 287 V CA 1.227 63.274 62.300 -0.422 0.000 1.024 287 V CB -0.647 30.930 31.823 -0.410 0.000 0.648 287 V HN 0.204 nan 8.190 nan 0.000 0.447 288 L N -0.320 120.654 121.223 -0.415 0.000 2.127 288 L HA -0.174 4.164 4.340 -0.004 0.000 0.211 288 L C 2.619 179.406 176.870 -0.139 0.000 1.089 288 L CA 1.535 56.215 54.840 -0.267 0.000 0.757 288 L CB -0.613 41.386 42.059 -0.099 0.000 0.899 288 L HN 0.287 nan 8.230 nan 0.000 0.434 289 S N -0.409 115.217 115.700 -0.124 0.000 2.355 289 S HA -0.188 4.279 4.470 -0.004 0.000 0.222 289 S C 1.842 176.417 174.600 -0.040 0.000 1.031 289 S CA 1.288 59.451 58.200 -0.061 0.000 0.993 289 S CB -0.140 63.029 63.200 -0.053 0.000 0.859 289 S HN 0.449 nan 8.310 nan 0.000 0.453 290 E N 0.077 120.234 120.200 -0.072 0.000 2.070 290 E HA -0.185 4.163 4.350 -0.004 0.000 0.197 290 E C 1.888 178.542 176.600 0.090 0.000 1.004 290 E CA 1.420 57.815 56.400 -0.009 0.000 0.805 290 E CB -0.270 29.413 29.700 -0.028 0.000 0.744 290 E HN 0.482 nan 8.360 nan 0.000 0.451 291 Y N 1.124 121.387 120.300 -0.062 0.000 2.165 291 Y HA -0.216 4.331 4.550 -0.004 0.000 0.286 291 Y C 2.250 178.077 175.900 -0.122 0.000 1.155 291 Y CA 1.163 59.202 58.100 -0.102 0.000 1.164 291 Y CB -0.782 37.634 38.460 -0.074 0.000 0.978 291 Y HN 0.141 nan 8.280 nan 0.000 0.513 292 Q N -0.468 119.383 119.800 0.085 0.000 2.297 292 Q HA -0.146 4.192 4.340 -0.004 0.000 0.204 292 Q C 2.010 178.008 176.000 -0.004 0.000 0.962 292 Q CA 0.721 56.536 55.803 0.020 0.000 0.879 292 Q CB -0.113 28.634 28.738 0.016 0.000 0.947 292 Q HN 0.598 nan 8.270 nan 0.000 0.462 293 Q N 0.023 119.825 119.800 0.004 0.000 2.364 293 Q HA -0.102 4.236 4.340 -0.004 0.000 0.207 293 Q C 1.773 177.767 176.000 -0.011 0.000 0.970 293 Q CA 0.614 56.425 55.803 0.014 0.000 0.888 293 Q CB 0.070 28.824 28.738 0.026 0.000 0.951 293 Q HN 0.308 nan 8.270 nan 0.000 0.469 294 R N 0.343 120.769 120.500 -0.122 0.000 2.070 294 R HA -0.121 4.217 4.340 -0.004 0.000 0.233 294 R C -0.621 175.541 176.300 -0.230 0.000 1.137 294 R CA 1.383 57.267 56.100 -0.361 0.000 0.945 294 R CB -1.222 28.560 30.300 -0.864 0.000 0.845 294 R HN 0.205 nan 8.270 nan 0.000 0.430 295 P HA -0.195 nan 4.420 nan 0.000 0.217 295 P C 1.089 178.431 177.300 0.071 0.000 1.150 295 P CA 1.206 64.277 63.100 -0.047 0.000 0.832 295 P CB -0.032 31.623 31.700 -0.076 0.000 0.787 296 Q N -0.078 119.783 119.800 0.102 0.000 2.061 296 Q HA -0.272 4.066 4.340 -0.004 0.000 0.204 296 Q C 2.374 178.534 176.000 0.266 0.000 0.984 296 Q CA 1.630 57.592 55.803 0.265 0.000 0.846 296 Q CB -0.313 28.569 28.738 0.240 0.000 0.902 296 Q HN -0.140 nan 8.270 nan 0.000 0.421 297 R N 0.538 121.152 120.500 0.190 0.000 2.094 297 R HA -0.183 4.154 4.340 -0.004 0.000 0.239 297 R C 2.161 178.619 176.300 0.263 0.000 1.137 297 R CA 1.861 58.085 56.100 0.207 0.000 0.943 297 R CB -1.161 29.282 30.300 0.238 0.000 0.850 297 R HN 0.445 nan 8.270 nan 0.000 0.433 298 L N -0.153 121.255 121.223 0.309 0.000 2.017 298 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 298 L C 2.163 179.231 176.870 0.329 0.000 1.073 298 L CA 1.673 56.701 54.840 0.313 0.000 0.745 298 L CB -0.610 41.643 42.059 0.323 0.000 0.894 298 L HN 0.106 nan 8.230 nan 0.000 0.432 299 V N -0.283 119.808 119.914 0.296 0.000 2.358 299 V HA -0.215 3.902 4.120 -0.004 0.000 0.246 299 V C 2.719 179.061 176.094 0.412 0.000 1.047 299 V CA 1.632 64.134 62.300 0.336 0.000 1.035 299 V CB -0.850 31.123 31.823 0.249 0.000 0.658 299 V HN 0.740 nan 8.190 nan 0.000 0.452 300 S N -0.706 115.211 115.700 0.361 0.000 2.428 300 S HA -0.232 4.236 4.470 -0.004 0.000 0.230 300 S C 1.978 176.633 174.600 0.093 0.000 1.014 300 S CA 1.454 59.723 58.200 0.114 0.000 0.957 300 S CB -0.690 62.443 63.200 -0.112 0.000 0.784 300 S HN 0.655 nan 8.310 nan 0.000 0.499 301 Y N 1.600 121.941 120.300 0.068 0.000 2.220 301 Y HA 0.037 4.585 4.550 -0.004 0.000 0.291 301 Y C 1.971 177.898 175.900 0.045 0.000 1.129 301 Y CA 1.121 59.244 58.100 0.039 0.000 1.161 301 Y CB -0.629 37.869 38.460 0.063 0.000 0.997 301 Y HN 0.277 nan 8.280 nan 0.000 0.522 302 F N 0.593 120.580 119.950 0.062 0.000 2.120 302 F HA -0.279 4.246 4.527 -0.003 0.000 0.300 302 F C 1.874 177.552 175.800 -0.203 0.000 1.095 302 F CA 2.055 60.028 58.000 -0.045 0.000 1.249 302 F CB -0.628 38.408 39.000 0.059 0.000 0.995 302 F HN 0.071 nan 8.300 nan 0.000 0.480 303 I N 0.485 120.846 120.570 -0.347 0.000 2.202 303 I HA -0.297 3.871 4.170 -0.004 0.000 0.242 303 I C 2.609 178.391 176.117 -0.558 0.000 1.091 303 I CA 1.670 62.553 61.300 -0.696 0.000 1.368 303 I CB -0.715 36.980 38.000 -0.507 0.000 1.058 303 I HN 0.126 nan 8.210 nan 0.000 0.410 304 K N 1.641 121.820 120.400 -0.368 0.000 2.074 304 K HA -0.290 4.028 4.320 -0.004 0.000 0.209 304 K C 2.204 178.591 176.600 -0.355 0.000 1.048 304 K CA 1.869 57.971 56.287 -0.308 0.000 0.926 304 K CB -0.090 32.264 32.500 -0.244 0.000 0.713 304 K HN 0.169 nan 8.250 nan 0.000 0.444 305 K N 0.486 120.597 120.400 -0.481 0.000 2.025 305 K HA -0.113 4.204 4.320 -0.004 0.000 0.207 305 K C 1.954 178.345 176.600 -0.347 0.000 1.049 305 K CA 1.254 57.282 56.287 -0.432 0.000 0.933 305 K CB 0.107 32.312 32.500 -0.492 0.000 0.714 305 K HN -0.029 nan 8.250 nan 0.000 0.438 306 K N 0.556 120.671 120.400 -0.475 0.000 2.211 306 K HA -0.069 4.248 4.320 -0.004 0.000 0.203 306 K C 1.638 178.156 176.600 -0.136 0.000 1.050 306 K CA 0.938 57.033 56.287 -0.319 0.000 0.945 306 K CB 0.078 32.339 32.500 -0.399 0.000 0.732 306 K HN 0.297 nan 8.250 nan 0.000 0.451 307 L N 1.246 122.364 121.223 -0.175 0.000 2.667 307 L HA 0.069 4.406 4.340 -0.004 0.000 0.232 307 L C 0.992 177.814 176.870 -0.081 0.000 1.138 307 L CA -0.303 54.492 54.840 -0.075 0.000 0.921 307 L CB 0.153 42.170 42.059 -0.069 0.000 1.180 307 L HN 0.002 nan 8.230 nan 0.000 0.487 308 S N 0.000 115.633 115.700 -0.111 0.000 2.498 308 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 308 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 308 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517