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 1rii_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANTGSLVLLR HGESDWNALN LFTGWVDVGL TDKGQAEAVR SGELIAEHDL DATA SEQUENCE LPDVLYTSLL RRAITTAHLA LDSADRLWIP VRRSWRLNER HYGALQGLDK DATA SEQUENCE AETKARYGEE QFMAWRRSYD TPPPPIERGS QFSQDADPRY ADIGGGPLTE DATA SEQUENCE CLADVVARFL PYFTDVIVGD LRVGKTVLIV AHGNSLRALV KHLDQMSDDE DATA SEQUENCE IVGLNIPTGI PLRYDLDSAM RPLVRGGTYL DPEAAAAGAA AVA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 N N 0.795 119.500 118.700 0.008 0.000 2.479 3 N HA 0.378 5.170 4.740 0.086 0.000 0.257 3 N C 0.173 175.690 175.510 0.012 0.000 1.232 3 N CA 0.802 53.858 53.050 0.010 0.000 0.920 3 N CB 0.525 39.020 38.487 0.013 0.000 1.105 3 N HN 0.608 nan 8.380 nan 0.000 0.444 4 T N 0.903 115.466 114.554 0.014 0.000 2.902 4 T HA 0.187 4.589 4.350 0.086 0.000 0.301 4 T C 1.010 175.726 174.700 0.027 0.000 1.012 4 T CA -0.510 61.600 62.100 0.018 0.000 1.151 4 T CB 0.259 69.140 68.868 0.023 0.000 0.946 4 T HN 0.527 nan 8.240 nan 0.000 0.542 5 G N 2.546 111.362 108.800 0.026 0.000 2.614 5 G HA2 0.275 4.287 3.960 0.086 0.000 0.239 5 G HA3 0.275 4.287 3.960 0.086 0.000 0.239 5 G C 0.075 175.006 174.900 0.052 0.000 1.240 5 G CA -0.689 44.432 45.100 0.036 0.000 0.842 5 G HN 0.684 nan 8.290 nan 0.000 0.584 6 S N -0.369 115.363 115.700 0.053 0.000 2.549 6 S HA 0.230 4.752 4.470 0.086 0.000 0.279 6 S C -0.073 174.578 174.600 0.086 0.000 1.321 6 S CA -0.317 57.922 58.200 0.065 0.000 1.054 6 S CB 1.188 64.418 63.200 0.049 0.000 0.899 6 S HN 0.528 nan 8.310 nan 0.000 0.497 7 L N 5.344 126.639 121.223 0.119 0.000 2.296 7 L HA 0.602 4.993 4.340 0.086 0.000 0.286 7 L C -1.050 175.900 176.870 0.134 0.000 1.023 7 L CA -0.279 54.647 54.840 0.143 0.000 0.812 7 L CB 1.197 43.363 42.059 0.179 0.000 1.223 7 L HN 0.407 nan 8.230 nan 0.000 0.421 8 V N 6.552 126.530 119.914 0.107 0.000 2.409 8 V HA 0.465 4.637 4.120 0.086 0.000 0.291 8 V C -0.043 176.098 176.094 0.078 0.000 1.020 8 V CA -0.597 61.748 62.300 0.076 0.000 0.848 8 V CB 1.429 33.280 31.823 0.047 0.000 0.990 8 V HN 0.603 nan 8.190 nan 0.000 0.430 9 L N 5.629 126.891 121.223 0.065 0.000 2.317 9 L HA 0.688 5.080 4.340 0.086 0.000 0.281 9 L C -0.862 176.031 176.870 0.039 0.000 1.024 9 L CA -0.734 54.135 54.840 0.049 0.000 0.810 9 L CB 1.826 43.909 42.059 0.039 0.000 1.240 9 L HN 0.443 nan 8.230 nan 0.000 0.427 10 L N 3.839 125.079 121.223 0.028 0.000 2.476 10 L HA 0.460 4.851 4.340 0.086 0.000 0.269 10 L C -0.571 176.295 176.870 -0.007 0.000 0.965 10 L CA -0.269 54.586 54.840 0.025 0.000 0.845 10 L CB 1.806 43.880 42.059 0.025 0.000 1.259 10 L HN 0.558 nan 8.230 nan 0.000 0.403 11 R N 2.633 123.124 120.500 -0.015 0.000 2.297 11 R HA 0.391 4.783 4.340 0.086 0.000 0.308 11 R C -0.588 175.658 176.300 -0.090 0.000 1.029 11 R CA -0.541 55.504 56.100 -0.092 0.000 0.929 11 R CB 0.531 30.773 30.300 -0.096 0.000 1.046 11 R HN 0.892 nan 8.270 nan 0.000 0.461 12 H N 1.403 120.433 119.070 -0.067 0.000 2.757 12 H HA 0.342 4.950 4.556 0.086 0.000 0.370 12 H C 0.498 175.830 175.328 0.005 0.000 1.172 12 H CA -0.088 55.936 56.048 -0.039 0.000 1.426 12 H CB 0.568 30.290 29.762 -0.067 0.000 1.438 12 H HN 0.689 nan 8.280 nan 0.000 0.612 13 G N -0.022 108.889 108.800 0.184 0.000 2.543 13 G HA2 0.126 4.138 3.960 0.086 0.000 0.267 13 G HA3 0.126 4.138 3.960 0.086 0.000 0.267 13 G C -0.628 174.405 174.900 0.221 0.000 1.406 13 G CA -0.794 44.383 45.100 0.128 0.000 1.048 13 G HN 0.883 nan 8.290 nan 0.000 0.548 14 E N -0.160 120.121 120.200 0.136 0.000 2.480 14 E HA 0.214 4.616 4.350 0.086 0.000 0.258 14 E C 0.516 177.202 176.600 0.143 0.000 0.984 14 E CA -0.086 56.394 56.400 0.133 0.000 0.930 14 E CB 0.280 30.032 29.700 0.086 0.000 0.936 14 E HN 0.434 nan 8.360 nan 0.000 0.466 15 S N 3.411 119.209 115.700 0.164 0.000 2.687 15 S HA 0.150 4.672 4.470 0.086 0.000 0.283 15 S C 0.647 175.332 174.600 0.140 0.000 1.170 15 S CA -0.738 57.538 58.200 0.125 0.000 1.008 15 S CB 1.442 64.716 63.200 0.124 0.000 1.026 15 S HN 0.546 nan 8.310 nan 0.000 0.541 16 D N 0.394 120.873 120.400 0.132 0.000 2.190 16 D HA -0.098 4.594 4.640 0.086 0.000 0.200 16 D C 0.885 177.383 176.300 0.330 0.000 0.992 16 D CA 1.269 55.384 54.000 0.190 0.000 0.854 16 D CB -0.175 40.734 40.800 0.182 0.000 0.936 16 D HN 0.702 nan 8.370 nan 0.000 0.462 17 W N 1.272 122.580 121.300 0.014 0.000 2.576 17 W HA 0.108 4.819 4.660 0.086 0.000 0.270 17 W C 1.929 178.441 176.519 -0.012 0.000 1.255 17 W CA -0.098 57.243 57.345 -0.007 0.000 1.314 17 W CB -0.960 28.493 29.460 -0.011 0.000 1.101 17 W HN 0.062 nan 8.180 nan 0.000 0.595 18 N N 0.277 119.111 118.700 0.224 0.000 2.084 18 N HA -0.155 4.637 4.740 0.086 0.000 0.190 18 N C 1.921 177.469 175.510 0.064 0.000 1.030 18 N CA 1.716 54.840 53.050 0.124 0.000 0.849 18 N CB -0.534 38.030 38.487 0.128 0.000 1.012 18 N HN -0.004 nan 8.380 nan 0.000 0.423 19 A N 0.943 123.810 122.820 0.079 0.000 1.972 19 A HA -0.054 4.318 4.320 0.086 0.000 0.219 19 A C 1.863 179.450 177.584 0.004 0.000 1.169 19 A CA 1.105 53.168 52.037 0.043 0.000 0.635 19 A CB -0.477 18.558 19.000 0.060 0.000 0.810 19 A HN 0.215 nan 8.150 nan 0.000 0.446 20 L N -1.028 120.186 121.223 -0.016 0.000 2.592 20 L HA 0.168 4.560 4.340 0.086 0.000 0.227 20 L C 0.835 177.607 176.870 -0.163 0.000 1.127 20 L CA 0.230 55.008 54.840 -0.104 0.000 0.884 20 L CB -0.518 41.434 42.059 -0.178 0.000 1.065 20 L HN 0.613 nan 8.230 nan 0.000 0.457 21 N N 1.026 119.648 118.700 -0.130 0.000 2.754 21 N HA -0.179 4.613 4.740 0.086 0.000 0.248 21 N C -0.520 174.812 175.510 -0.297 0.000 1.093 21 N CA -0.091 52.855 53.050 -0.174 0.000 0.699 21 N CB -0.566 37.826 38.487 -0.158 0.000 1.016 21 N HN 0.282 nan 8.380 nan 0.000 0.552 22 L N 1.037 122.065 121.223 -0.326 0.000 2.325 22 L HA 0.507 4.899 4.340 0.086 0.000 0.278 22 L C 0.313 177.029 176.870 -0.258 0.000 1.023 22 L CA -0.895 53.668 54.840 -0.461 0.000 0.811 22 L CB 0.723 42.234 42.059 -0.913 0.000 1.249 22 L HN -0.077 nan 8.230 nan 0.000 0.431 23 F N 1.144 120.956 119.950 -0.229 0.000 2.578 23 F HA 0.028 4.607 4.527 0.086 0.000 0.381 23 F C 1.403 177.245 175.800 0.069 0.000 1.069 23 F CA 0.338 58.180 58.000 -0.263 0.000 1.231 23 F CB 0.436 39.088 39.000 -0.580 0.000 1.086 23 F HN 0.520 nan 8.300 nan 0.000 0.564 24 T N 1.150 115.942 114.554 0.398 0.000 3.111 24 T HA 0.354 4.756 4.350 0.086 0.000 0.236 24 T C 1.567 176.424 174.700 0.261 0.000 0.984 24 T CA 0.502 62.853 62.100 0.419 0.000 1.195 24 T CB -0.585 68.469 68.868 0.310 0.000 0.929 24 T HN 0.917 nan 8.240 nan 0.000 0.431 25 G N 1.098 110.095 108.800 0.329 0.000 2.591 25 G HA2 -0.279 3.733 3.960 0.086 0.000 0.298 25 G HA3 -0.279 3.733 3.960 0.086 0.000 0.298 25 G C 0.428 175.457 174.900 0.215 0.000 1.195 25 G CA 0.555 45.801 45.100 0.244 0.000 0.989 25 G HN 0.439 nan 8.290 nan 0.000 0.551 26 W N 1.145 122.314 121.300 -0.219 0.000 3.180 26 W HA 0.480 5.188 4.660 0.080 0.000 0.254 26 W C 1.363 177.808 176.519 -0.123 0.000 1.318 26 W CA -0.011 57.234 57.345 -0.165 0.000 1.608 26 W CB -0.756 28.592 29.460 -0.185 0.000 1.124 26 W HN 0.332 nan 8.180 nan 0.000 0.694 27 V N 2.114 122.049 119.914 0.034 0.000 2.540 27 V HA -0.139 4.033 4.120 0.086 0.000 0.297 27 V C 0.570 176.538 176.094 -0.211 0.000 1.024 27 V CA 0.313 62.542 62.300 -0.119 0.000 1.105 27 V CB 0.533 32.138 31.823 -0.363 0.000 0.938 27 V HN -0.163 nan 8.190 nan 0.000 0.482 28 D N 4.522 124.822 120.400 -0.168 0.000 2.845 28 D HA 0.186 4.877 4.640 0.086 0.000 0.235 28 D C 0.065 176.233 176.300 -0.220 0.000 1.158 28 D CA 0.013 53.920 54.000 -0.155 0.000 0.990 28 D CB 0.013 40.764 40.800 -0.081 0.000 1.094 28 D HN 0.302 nan 8.370 nan 0.000 0.486 29 V N 0.514 120.227 119.914 -0.335 0.000 2.924 29 V HA 0.475 4.647 4.120 0.086 0.000 0.305 29 V C 1.589 177.572 176.094 -0.186 0.000 1.073 29 V CA -0.453 61.638 62.300 -0.347 0.000 1.098 29 V CB 1.429 32.922 31.823 -0.551 0.000 1.000 29 V HN 0.360 nan 8.190 nan 0.000 0.484 30 G N 1.986 110.713 108.800 -0.123 0.000 2.588 30 G HA2 0.506 4.517 3.960 0.086 0.000 0.281 30 G HA3 0.506 4.517 3.960 0.086 0.000 0.281 30 G C -0.824 174.052 174.900 -0.039 0.000 1.236 30 G CA -0.638 44.419 45.100 -0.071 0.000 0.969 30 G HN 0.388 nan 8.290 nan 0.000 0.504 31 L N 0.352 121.562 121.223 -0.021 0.000 2.375 31 L HA 0.391 4.783 4.340 0.086 0.000 0.271 31 L C 1.465 178.355 176.870 0.033 0.000 1.107 31 L CA -0.430 54.417 54.840 0.012 0.000 0.806 31 L CB 1.235 43.301 42.059 0.012 0.000 1.146 31 L HN 0.756 nan 8.230 nan 0.000 0.447 32 T N -2.002 112.583 114.554 0.052 0.000 2.828 32 T HA 0.128 4.530 4.350 0.086 0.000 0.290 32 T C 0.809 175.533 174.700 0.041 0.000 1.019 32 T CA -0.621 61.509 62.100 0.050 0.000 1.031 32 T CB 0.544 69.446 68.868 0.056 0.000 1.001 32 T HN 0.498 nan 8.240 nan 0.000 0.531 33 D N 0.337 120.758 120.400 0.036 0.000 2.158 33 D HA -0.075 4.617 4.640 0.086 0.000 0.197 33 D C 1.878 178.198 176.300 0.034 0.000 0.995 33 D CA 1.262 55.281 54.000 0.032 0.000 0.846 33 D CB -0.160 40.656 40.800 0.027 0.000 0.941 33 D HN 0.455 nan 8.370 nan 0.000 0.456 34 K N -0.010 120.412 120.400 0.036 0.000 2.148 34 K HA 0.045 4.417 4.320 0.086 0.000 0.204 34 K C 1.942 178.567 176.600 0.043 0.000 1.050 34 K CA 0.998 57.306 56.287 0.036 0.000 0.942 34 K CB -0.669 31.851 32.500 0.034 0.000 0.724 34 K HN 0.181 nan 8.250 nan 0.000 0.446 35 G N 0.060 108.892 108.800 0.053 0.000 2.421 35 G HA2 -0.225 3.787 3.960 0.086 0.000 0.217 35 G HA3 -0.225 3.787 3.960 0.086 0.000 0.217 35 G C 1.340 176.275 174.900 0.057 0.000 1.143 35 G CA 0.224 45.364 45.100 0.067 0.000 0.784 35 G HN 0.316 nan 8.290 nan 0.000 0.541 36 Q N 0.134 119.961 119.800 0.046 0.000 2.084 36 Q HA -0.004 4.388 4.340 0.086 0.000 0.202 36 Q C 2.999 179.024 176.000 0.040 0.000 0.978 36 Q CA 1.190 57.019 55.803 0.043 0.000 0.844 36 Q CB -0.216 28.545 28.738 0.038 0.000 0.898 36 Q HN 0.477 nan 8.270 nan 0.000 0.426 37 A N 1.081 123.922 122.820 0.036 0.000 1.930 37 A HA -0.234 4.137 4.320 0.086 0.000 0.217 37 A C 1.877 179.480 177.584 0.031 0.000 1.175 37 A CA 1.435 53.491 52.037 0.031 0.000 0.627 37 A CB -0.466 18.551 19.000 0.028 0.000 0.815 37 A HN 0.396 nan 8.150 nan 0.000 0.443 38 E N -0.146 120.075 120.200 0.035 0.000 2.085 38 E HA -0.194 4.208 4.350 0.086 0.000 0.194 38 E C 2.161 178.782 176.600 0.035 0.000 0.994 38 E CA 1.172 57.592 56.400 0.034 0.000 0.801 38 E CB -0.237 29.486 29.700 0.039 0.000 0.743 38 E HN 0.573 nan 8.360 nan 0.000 0.453 39 A N 0.280 123.124 122.820 0.041 0.000 1.898 39 A HA -0.129 4.242 4.320 0.086 0.000 0.216 39 A C 2.393 179.995 177.584 0.029 0.000 1.181 39 A CA 1.321 53.382 52.037 0.039 0.000 0.620 39 A CB -0.592 18.435 19.000 0.046 0.000 0.819 39 A HN 0.217 nan 8.150 nan 0.000 0.442 40 V N 0.142 120.073 119.914 0.028 0.000 2.332 40 V HA -0.253 3.919 4.120 0.086 0.000 0.248 40 V C 2.687 178.793 176.094 0.020 0.000 1.055 40 V CA 2.398 64.710 62.300 0.021 0.000 1.038 40 V CB -0.799 31.038 31.823 0.023 0.000 0.651 40 V HN 0.638 nan 8.190 nan 0.000 0.450 41 R N 0.677 121.192 120.500 0.025 0.000 2.115 41 R HA -0.086 4.306 4.340 0.086 0.000 0.230 41 R C 2.366 178.685 176.300 0.032 0.000 1.111 41 R CA 1.806 57.922 56.100 0.027 0.000 0.976 41 R CB -0.808 29.509 30.300 0.027 0.000 0.870 41 R HN 0.505 nan 8.270 nan 0.000 0.445 42 S N -0.480 115.237 115.700 0.030 0.000 2.370 42 S HA -0.083 4.439 4.470 0.086 0.000 0.226 42 S C 1.915 176.532 174.600 0.028 0.000 1.033 42 S CA 1.287 59.506 58.200 0.031 0.000 1.011 42 S CB -0.753 62.464 63.200 0.029 0.000 0.852 42 S HN 0.660 nan 8.310 nan 0.000 0.457 43 G N 1.364 110.174 108.800 0.018 0.000 2.446 43 G HA2 -0.231 3.781 3.960 0.086 0.000 0.217 43 G HA3 -0.231 3.781 3.960 0.086 0.000 0.217 43 G C 1.244 176.157 174.900 0.021 0.000 1.168 43 G CA 0.910 46.014 45.100 0.008 0.000 0.771 43 G HN 0.532 nan 8.290 nan 0.000 0.551 44 E N -0.018 120.198 120.200 0.027 0.000 2.058 44 E HA -0.097 4.305 4.350 0.086 0.000 0.194 44 E C 2.592 179.230 176.600 0.064 0.000 0.997 44 E CA 0.776 57.198 56.400 0.036 0.000 0.801 44 E CB -0.219 29.500 29.700 0.033 0.000 0.746 44 E HN 0.401 nan 8.360 nan 0.000 0.450 45 L N 0.514 121.787 121.223 0.083 0.000 2.017 45 L HA -0.207 4.184 4.340 0.086 0.000 0.208 45 L C 2.467 179.447 176.870 0.183 0.000 1.073 45 L CA 0.969 55.904 54.840 0.158 0.000 0.745 45 L CB -0.346 41.784 42.059 0.119 0.000 0.894 45 L HN 0.173 nan 8.230 nan 0.000 0.432 46 I N -0.210 120.415 120.570 0.092 0.000 2.194 46 I HA -0.340 3.882 4.170 0.086 0.000 0.246 46 I C 2.709 178.878 176.117 0.087 0.000 1.093 46 I CA 1.358 62.703 61.300 0.075 0.000 1.355 46 I CB -0.371 37.648 38.000 0.030 0.000 1.046 46 I HN 0.239 nan 8.210 nan 0.000 0.413 47 A N 0.184 123.043 122.820 0.065 0.000 1.897 47 A HA -0.180 4.192 4.320 0.086 0.000 0.215 47 A C 2.147 179.758 177.584 0.046 0.000 1.181 47 A CA 1.361 53.427 52.037 0.048 0.000 0.620 47 A CB -0.511 18.507 19.000 0.030 0.000 0.821 47 A HN 0.408 nan 8.150 nan 0.000 0.443 48 E N -0.644 119.584 120.200 0.046 0.000 2.265 48 E HA -0.139 4.263 4.350 0.086 0.000 0.196 48 E C 0.829 177.369 176.600 -0.100 0.000 0.996 48 E CA 0.872 57.255 56.400 -0.029 0.000 0.832 48 E CB -0.143 29.527 29.700 -0.051 0.000 0.756 48 E HN 0.689 nan 8.360 nan 0.000 0.491 49 H N 0.500 119.577 119.070 0.012 0.000 2.507 49 H HA 0.047 4.655 4.556 0.087 0.000 0.294 49 H C -0.312 175.023 175.328 0.012 0.000 1.064 49 H CA -0.049 56.006 56.048 0.012 0.000 1.138 49 H CB 0.120 29.890 29.762 0.013 0.000 1.515 49 H HN 0.108 nan 8.280 nan 0.000 0.547 50 D N 1.456 121.906 120.400 0.083 0.000 2.859 50 D HA -0.209 4.483 4.640 0.086 0.000 0.215 50 D C 0.142 176.481 176.300 0.065 0.000 1.253 50 D CA 0.445 54.481 54.000 0.059 0.000 0.673 50 D CB -0.770 40.054 40.800 0.039 0.000 0.941 50 D HN 0.469 nan 8.370 nan 0.000 0.394 51 L N 1.701 122.966 121.223 0.070 0.000 3.047 51 L HA 0.234 4.626 4.340 0.086 0.000 0.242 51 L C 0.489 177.375 176.870 0.027 0.000 1.315 51 L CA -0.421 54.449 54.840 0.049 0.000 1.042 51 L CB 0.298 42.386 42.059 0.048 0.000 1.420 51 L HN -0.001 nan 8.230 nan 0.000 0.517 52 L N 3.220 124.456 121.223 0.021 0.000 2.500 52 L HA 0.167 4.559 4.340 0.086 0.000 0.272 52 L C -1.783 175.068 176.870 -0.033 0.000 1.149 52 L CA -1.539 53.297 54.840 -0.007 0.000 0.897 52 L CB -0.139 41.926 42.059 0.010 0.000 1.178 52 L HN 0.095 nan 8.230 nan 0.000 0.473 53 P HA 0.074 nan 4.420 nan 0.000 0.272 53 P C -0.499 176.718 177.300 -0.139 0.000 1.223 53 P CA -0.286 62.767 63.100 -0.079 0.000 0.784 53 P CB 1.276 32.923 31.700 -0.087 0.000 0.923 54 D N -0.312 120.031 120.400 -0.095 0.000 2.388 54 D HA 0.104 4.796 4.640 0.086 0.000 0.208 54 D C 0.245 176.463 176.300 -0.136 0.000 1.035 54 D CA 0.634 54.570 54.000 -0.106 0.000 0.875 54 D CB 0.835 41.621 40.800 -0.023 0.000 0.984 54 D HN 0.116 nan 8.370 nan 0.000 0.508 55 V N 0.822 120.664 119.914 -0.120 0.000 3.120 55 V HA 0.475 4.647 4.120 0.086 0.000 0.303 55 V C -2.096 173.885 176.094 -0.188 0.000 1.238 55 V CA -0.963 61.233 62.300 -0.174 0.000 1.008 55 V CB 2.760 34.490 31.823 -0.156 0.000 1.064 55 V HN -0.069 nan 8.190 nan 0.000 0.434 56 L N 5.884 126.930 121.223 -0.294 0.000 2.362 56 L HA 0.756 5.147 4.340 0.086 0.000 0.275 56 L C -1.798 174.832 176.870 -0.402 0.000 0.998 56 L CA -0.039 54.670 54.840 -0.218 0.000 0.820 56 L CB 1.814 43.788 42.059 -0.143 0.000 1.270 56 L HN 0.667 nan 8.230 nan 0.000 0.415 57 Y N 2.601 122.938 120.300 0.062 0.000 2.352 57 Y HA 0.741 5.349 4.550 0.097 0.000 0.339 57 Y C 0.530 176.472 175.900 0.069 0.000 0.992 57 Y CA -0.305 57.858 58.100 0.104 0.000 1.100 57 Y CB 2.192 40.769 38.460 0.194 0.000 1.192 57 Y HN 0.746 nan 8.280 nan 0.000 0.458 58 T N -1.753 112.908 114.554 0.178 0.000 2.887 58 T HA 0.641 5.043 4.350 0.086 0.000 0.292 58 T C 0.038 174.783 174.700 0.075 0.000 1.087 58 T CA -0.834 61.325 62.100 0.097 0.000 1.009 58 T CB 1.210 70.103 68.868 0.042 0.000 1.203 58 T HN 0.631 nan 8.240 nan 0.000 0.518 59 S N 0.467 116.212 115.700 0.075 0.000 2.625 59 S HA 0.344 4.866 4.470 0.086 0.000 0.258 59 S C 1.026 175.643 174.600 0.028 0.000 1.256 59 S CA -0.911 57.329 58.200 0.067 0.000 0.983 59 S CB -0.372 62.966 63.200 0.230 0.000 1.032 59 S HN 0.691 nan 8.310 nan 0.000 0.572 60 L N -0.224 120.994 121.223 -0.009 0.000 2.653 60 L HA 0.340 4.732 4.340 0.086 0.000 0.231 60 L C -0.436 176.408 176.870 -0.045 0.000 1.153 60 L CA 0.016 54.833 54.840 -0.039 0.000 0.933 60 L CB -0.652 41.364 42.059 -0.071 0.000 1.175 60 L HN 0.413 nan 8.230 nan 0.000 0.473 61 L N 0.449 121.671 121.223 -0.003 0.000 2.275 61 L HA 0.280 4.672 4.340 0.086 0.000 0.288 61 L C 1.545 178.404 176.870 -0.018 0.000 1.046 61 L CA -0.474 54.356 54.840 -0.017 0.000 0.805 61 L CB 1.590 43.639 42.059 -0.016 0.000 1.193 61 L HN 0.210 nan 8.230 nan 0.000 0.426 62 R N 3.077 123.541 120.500 -0.060 0.000 2.127 62 R HA -0.183 4.209 4.340 0.086 0.000 0.238 62 R C 1.829 178.075 176.300 -0.090 0.000 1.134 62 R CA 1.574 57.631 56.100 -0.070 0.000 0.975 62 R CB -0.429 29.824 30.300 -0.077 0.000 0.865 62 R HN 0.652 nan 8.270 nan 0.000 0.447 63 R N 0.769 121.186 120.500 -0.140 0.000 2.115 63 R HA 0.057 4.448 4.340 0.086 0.000 0.230 63 R C 2.069 178.220 176.300 -0.248 0.000 1.111 63 R CA 1.302 57.257 56.100 -0.242 0.000 0.976 63 R CB -0.382 29.639 30.300 -0.466 0.000 0.870 63 R HN 0.295 nan 8.270 nan 0.000 0.445 64 A N 1.805 124.508 122.820 -0.196 0.000 1.898 64 A HA 0.079 4.451 4.320 0.086 0.000 0.214 64 A C 2.237 179.789 177.584 -0.053 0.000 1.183 64 A CA 0.639 52.589 52.037 -0.145 0.000 0.622 64 A CB -0.267 18.596 19.000 -0.227 0.000 0.824 64 A HN 0.230 nan 8.150 nan 0.000 0.444 65 I N -0.244 120.304 120.570 -0.036 0.000 2.226 65 I HA -0.218 4.004 4.170 0.086 0.000 0.245 65 I C 2.482 178.604 176.117 0.008 0.000 1.100 65 I CA 1.765 63.057 61.300 -0.012 0.000 1.374 65 I CB -0.495 37.492 38.000 -0.022 0.000 1.057 65 I HN 0.229 nan 8.210 nan 0.000 0.413 66 T N -0.310 114.237 114.554 -0.012 0.000 2.857 66 T HA -0.130 4.272 4.350 0.086 0.000 0.266 66 T C 1.909 176.642 174.700 0.056 0.000 1.048 66 T CA 1.722 63.831 62.100 0.015 0.000 1.139 66 T CB -0.289 68.566 68.868 -0.022 0.000 0.874 66 T HN 0.337 nan 8.240 nan 0.000 0.455 67 T N 2.154 116.724 114.554 0.026 0.000 2.665 67 T HA -0.153 4.249 4.350 0.086 0.000 0.268 67 T C 2.356 177.082 174.700 0.042 0.000 1.035 67 T CA 1.399 63.524 62.100 0.041 0.000 1.151 67 T CB -0.580 68.316 68.868 0.047 0.000 0.862 67 T HN 0.455 nan 8.240 nan 0.000 0.438 68 A N 0.877 123.718 122.820 0.035 0.000 1.877 68 A HA -0.182 4.189 4.320 0.086 0.000 0.216 68 A C 1.993 179.596 177.584 0.033 0.000 1.186 68 A CA 2.398 54.450 52.037 0.024 0.000 0.620 68 A CB -1.077 17.933 19.000 0.017 0.000 0.822 68 A HN 0.741 nan 8.150 nan 0.000 0.443 69 H N -0.226 118.829 119.070 -0.025 0.000 2.319 69 H HA -0.051 4.556 4.556 0.086 0.000 0.299 69 H C 1.737 177.056 175.328 -0.015 0.000 1.092 69 H CA 2.058 58.092 56.048 -0.023 0.000 1.302 69 H CB -0.242 29.509 29.762 -0.018 0.000 1.373 69 H HN 0.367 nan 8.280 nan 0.000 0.497 70 L N -0.329 120.933 121.223 0.065 0.000 2.093 70 L HA -0.073 4.319 4.340 0.086 0.000 0.208 70 L C 2.872 179.717 176.870 -0.042 0.000 1.085 70 L CA 0.859 55.708 54.840 0.014 0.000 0.755 70 L CB -0.568 41.535 42.059 0.074 0.000 0.904 70 L HN 0.462 nan 8.230 nan 0.000 0.435 71 A N 0.152 122.956 122.820 -0.026 0.000 1.898 71 A HA -0.120 4.251 4.320 0.086 0.000 0.216 71 A C 2.229 179.774 177.584 -0.066 0.000 1.181 71 A CA 1.202 53.221 52.037 -0.030 0.000 0.620 71 A CB -0.638 18.355 19.000 -0.011 0.000 0.819 71 A HN 0.336 nan 8.150 nan 0.000 0.442 72 L N -0.546 120.615 121.223 -0.104 0.000 2.131 72 L HA -0.173 4.218 4.340 0.086 0.000 0.210 72 L C 2.321 179.100 176.870 -0.152 0.000 1.092 72 L CA 1.492 56.248 54.840 -0.140 0.000 0.759 72 L CB -0.518 41.437 42.059 -0.173 0.000 0.903 72 L HN 0.369 nan 8.230 nan 0.000 0.435 73 D N -0.098 120.180 120.400 -0.203 0.000 2.117 73 D HA -0.152 4.540 4.640 0.086 0.000 0.198 73 D C 2.304 178.557 176.300 -0.078 0.000 0.982 73 D CA 1.552 55.449 54.000 -0.171 0.000 0.828 73 D CB 0.148 40.806 40.800 -0.236 0.000 0.967 73 D HN 0.294 nan 8.370 nan 0.000 0.464 74 S N -0.367 115.298 115.700 -0.059 0.000 2.428 74 S HA 0.050 4.572 4.470 0.086 0.000 0.230 74 S C 1.993 176.584 174.600 -0.015 0.000 1.014 74 S CA 0.783 58.969 58.200 -0.023 0.000 0.957 74 S CB -0.163 63.032 63.200 -0.009 0.000 0.784 74 S HN 0.272 nan 8.310 nan 0.000 0.499 75 A N 1.048 123.852 122.820 -0.027 0.000 2.238 75 A HA 0.245 4.617 4.320 0.086 0.000 0.208 75 A C 0.857 178.434 177.584 -0.012 0.000 1.177 75 A CA 0.580 52.606 52.037 -0.018 0.000 0.804 75 A CB -0.678 18.303 19.000 -0.031 0.000 0.823 75 A HN 0.421 nan 8.150 nan 0.000 0.482 76 D N -1.089 119.304 120.400 -0.012 0.000 2.723 76 D HA -0.141 4.551 4.640 0.086 0.000 0.236 76 D C 0.298 176.619 176.300 0.035 0.000 1.138 76 D CA 0.750 54.770 54.000 0.032 0.000 0.676 76 D CB -0.761 40.082 40.800 0.071 0.000 1.069 76 D HN 0.471 nan 8.370 nan 0.000 0.430 77 R N 0.120 120.550 120.500 -0.117 0.000 2.690 77 R HA 0.130 4.522 4.340 0.086 0.000 0.419 77 R C 1.330 177.343 176.300 -0.479 0.000 1.090 77 R CA -0.659 55.199 56.100 -0.404 0.000 1.064 77 R CB 0.128 30.201 30.300 -0.378 0.000 1.391 77 R HN 0.126 nan 8.270 nan 0.000 0.586 78 L N 1.204 122.291 121.223 -0.227 0.000 2.191 78 L HA -0.106 4.286 4.340 0.086 0.000 0.212 78 L C 1.886 178.697 176.870 -0.099 0.000 1.103 78 L CA 1.575 56.328 54.840 -0.146 0.000 0.769 78 L CB -0.503 41.521 42.059 -0.058 0.000 0.908 78 L HN 0.462 nan 8.230 nan 0.000 0.438 79 W N 0.553 121.838 121.300 -0.025 0.000 3.077 79 W HA 0.153 4.866 4.660 0.088 0.000 0.245 79 W C 0.866 177.374 176.519 -0.018 0.000 1.316 79 W CA -0.656 56.679 57.345 -0.016 0.000 1.537 79 W CB -1.362 28.090 29.460 -0.013 0.000 1.131 79 W HN 0.112 nan 8.180 nan 0.000 0.695 80 I N 1.046 121.317 120.570 -0.498 0.000 2.882 80 I HA 0.378 4.599 4.170 0.086 0.000 0.286 80 I C -2.066 173.959 176.117 -0.152 0.000 1.139 80 I CA -2.205 58.838 61.300 -0.428 0.000 1.379 80 I CB -0.252 37.380 38.000 -0.613 0.000 1.410 80 I HN -0.386 nan 8.210 nan 0.000 0.594 81 P HA 0.241 nan 4.420 nan 0.000 0.272 81 P C -0.811 176.394 177.300 -0.157 0.000 1.223 81 P CA -0.280 62.771 63.100 -0.082 0.000 0.784 81 P CB 1.183 32.847 31.700 -0.061 0.000 0.923 82 V N 2.569 122.402 119.914 -0.135 0.000 2.925 82 V HA 0.724 4.896 4.120 0.086 0.000 0.311 82 V C -1.527 174.479 176.094 -0.147 0.000 1.104 82 V CA -0.783 61.410 62.300 -0.179 0.000 0.954 82 V CB 2.273 34.032 31.823 -0.107 0.000 1.022 82 V HN 0.348 nan 8.190 nan 0.000 0.427 83 R N 4.527 124.911 120.500 -0.194 0.000 2.686 83 R HA 0.648 5.040 4.340 0.086 0.000 0.283 83 R C -1.109 175.252 176.300 0.102 0.000 0.978 83 R CA -0.632 55.464 56.100 -0.007 0.000 0.897 83 R CB 2.391 32.749 30.300 0.097 0.000 1.192 83 R HN 0.882 nan 8.270 nan 0.000 0.457 84 R N 0.252 120.814 120.500 0.102 0.000 2.740 84 R HA 0.654 5.046 4.340 0.086 0.000 0.282 84 R C -0.524 175.768 176.300 -0.014 0.000 0.969 84 R CA -0.894 55.239 56.100 0.055 0.000 0.918 84 R CB 2.383 32.694 30.300 0.018 0.000 1.175 84 R HN 0.547 nan 8.270 nan 0.000 0.464 85 S N 1.291 116.907 115.700 -0.139 0.000 2.536 85 S HA 0.185 4.707 4.470 0.086 0.000 0.271 85 S C 0.485 174.976 174.600 -0.181 0.000 1.134 85 S CA -0.974 57.056 58.200 -0.283 0.000 0.897 85 S CB 0.796 63.426 63.200 -0.951 0.000 1.094 85 S HN 0.874 nan 8.310 nan 0.000 0.473 86 W N 4.997 126.215 121.300 -0.137 0.000 2.364 86 W HA -0.108 4.609 4.660 0.095 0.000 0.281 86 W C 0.831 177.276 176.519 -0.124 0.000 1.219 86 W CA 0.870 58.142 57.345 -0.122 0.000 1.220 86 W CB -0.663 28.815 29.460 0.030 0.000 1.127 86 W HN 0.720 nan 8.180 nan 0.000 0.556 87 R N 0.465 120.390 120.500 -0.957 0.000 2.328 87 R HA -0.060 4.332 4.340 0.086 0.000 0.207 87 R C 1.549 177.704 176.300 -0.243 0.000 1.056 87 R CA 0.689 56.245 56.100 -0.907 0.000 1.016 87 R CB -0.227 29.520 30.300 -0.921 0.000 0.872 87 R HN 0.153 nan 8.270 nan 0.000 0.471 88 L N 0.280 121.406 121.223 -0.161 0.000 2.607 88 L HA 0.110 4.501 4.340 0.086 0.000 0.228 88 L C -0.059 176.837 176.870 0.042 0.000 1.123 88 L CA 0.226 55.078 54.840 0.020 0.000 0.890 88 L CB -0.417 41.675 42.059 0.055 0.000 1.103 88 L HN -0.035 nan 8.230 nan 0.000 0.468 89 N N 0.813 119.472 118.700 -0.069 0.000 2.416 89 N HA -0.028 4.764 4.740 0.086 0.000 0.246 89 N C 0.457 175.888 175.510 -0.132 0.000 1.260 89 N CA -0.005 52.913 53.050 -0.220 0.000 0.897 89 N CB 0.294 38.423 38.487 -0.597 0.000 1.110 89 N HN 0.080 nan 8.380 nan 0.000 0.439 90 E N 0.994 120.946 120.200 -0.414 0.000 2.485 90 E HA -0.158 4.244 4.350 0.086 0.000 0.266 90 E C 0.071 176.764 176.600 0.155 0.000 1.090 90 E CA -0.092 56.217 56.400 -0.151 0.000 0.987 90 E CB 0.523 30.088 29.700 -0.224 0.000 0.974 90 E HN 0.299 nan 8.360 nan 0.000 0.455 91 R N 3.318 123.873 120.500 0.092 0.000 2.585 91 R HA -0.093 4.298 4.340 0.086 0.000 0.275 91 R C -0.380 175.965 176.300 0.073 0.000 1.018 91 R CA -0.090 56.044 56.100 0.056 0.000 1.072 91 R CB 0.059 30.264 30.300 -0.158 0.000 0.953 91 R HN 0.696 nan 8.270 nan 0.000 0.419 92 H N 4.069 123.040 119.070 -0.166 0.000 2.803 92 H HA -0.060 4.547 4.556 0.086 0.000 0.330 92 H C -0.484 174.653 175.328 -0.319 0.000 1.057 92 H CA 0.413 56.178 56.048 -0.472 0.000 1.458 92 H CB 0.538 29.685 29.762 -1.026 0.000 1.470 92 H HN 0.585 nan 8.280 nan 0.000 0.560 93 Y N 3.767 123.945 120.300 -0.203 0.000 2.470 93 Y HA 0.115 4.720 4.550 0.091 0.000 0.284 93 Y C 1.635 177.411 175.900 -0.206 0.000 1.188 93 Y CA 0.704 58.689 58.100 -0.193 0.000 1.269 93 Y CB -0.074 38.265 38.460 -0.201 0.000 1.094 93 Y HN 1.083 nan 8.280 nan 0.000 0.518 94 G N 0.925 109.846 108.800 0.202 0.000 2.574 94 G HA2 -0.375 3.637 3.960 0.086 0.000 0.282 94 G HA3 -0.375 3.637 3.960 0.086 0.000 0.282 94 G C 1.318 176.198 174.900 -0.033 0.000 1.257 94 G CA 0.270 45.398 45.100 0.046 0.000 0.956 94 G HN 0.629 nan 8.290 nan 0.000 0.560 95 A N -0.683 122.052 122.820 -0.141 0.000 2.225 95 A HA 0.318 4.690 4.320 0.086 0.000 0.215 95 A C 2.451 179.907 177.584 -0.213 0.000 1.164 95 A CA 1.864 53.820 52.037 -0.135 0.000 0.710 95 A CB -0.320 18.584 19.000 -0.160 0.000 0.780 95 A HN 0.796 nan 8.150 nan 0.000 0.473 96 L N -0.772 120.233 121.223 -0.363 0.000 2.418 96 L HA -0.041 4.351 4.340 0.086 0.000 0.218 96 L C 0.749 177.459 176.870 -0.266 0.000 1.125 96 L CA 0.075 54.594 54.840 -0.535 0.000 0.835 96 L CB -0.296 41.051 42.059 -1.187 0.000 0.953 96 L HN 0.479 nan 8.230 nan 0.000 0.454 97 Q N 0.298 120.032 119.800 -0.111 0.000 2.263 97 Q HA 0.127 4.519 4.340 0.086 0.000 0.289 97 Q C 1.119 177.034 176.000 -0.141 0.000 1.061 97 Q CA 0.856 56.667 55.803 0.013 0.000 0.927 97 Q CB 0.427 29.210 28.738 0.075 0.000 1.154 97 Q HN 0.421 nan 8.270 nan 0.000 0.378 98 G N 1.858 110.472 108.800 -0.311 0.000 2.213 98 G HA2 -0.236 3.776 3.960 0.086 0.000 0.236 98 G HA3 -0.236 3.776 3.960 0.086 0.000 0.236 98 G C -0.328 174.138 174.900 -0.723 0.000 0.991 98 G CA -0.381 44.039 45.100 -1.134 0.000 0.629 98 G HN 0.396 nan 8.290 nan 0.000 0.517 99 L N 1.664 122.707 121.223 -0.300 0.000 2.360 99 L HA 0.558 4.950 4.340 0.086 0.000 0.271 99 L C 0.466 177.246 176.870 -0.150 0.000 1.057 99 L CA -0.881 53.888 54.840 -0.119 0.000 0.803 99 L CB 1.172 43.271 42.059 0.066 0.000 1.207 99 L HN 0.240 nan 8.230 nan 0.000 0.445 100 D N 1.271 121.576 120.400 -0.157 0.000 2.351 100 D HA 0.051 4.743 4.640 0.086 0.000 0.251 100 D C 0.559 176.738 176.300 -0.201 0.000 1.137 100 D CA -0.089 53.777 54.000 -0.224 0.000 0.879 100 D CB 1.176 41.878 40.800 -0.164 0.000 1.181 100 D HN 0.467 nan 8.370 nan 0.000 0.448 101 K N 2.650 122.801 120.400 -0.416 0.000 2.057 101 K HA -0.120 4.252 4.320 0.086 0.000 0.206 101 K C 1.915 178.452 176.600 -0.105 0.000 1.050 101 K CA 1.391 57.456 56.287 -0.370 0.000 0.935 101 K CB -0.044 32.188 32.500 -0.446 0.000 0.715 101 K HN 0.489 nan 8.250 nan 0.000 0.439 102 A N 1.658 124.378 122.820 -0.167 0.000 1.877 102 A HA -0.208 4.164 4.320 0.086 0.000 0.216 102 A C 2.023 179.554 177.584 -0.089 0.000 1.186 102 A CA 1.450 53.385 52.037 -0.170 0.000 0.620 102 A CB -0.426 18.492 19.000 -0.137 0.000 0.822 102 A HN 0.240 nan 8.150 nan 0.000 0.443 103 E N -0.868 119.309 120.200 -0.039 0.000 2.118 103 E HA -0.162 4.239 4.350 0.086 0.000 0.195 103 E C 2.053 178.718 176.600 0.108 0.000 0.992 103 E CA 1.739 58.148 56.400 0.016 0.000 0.804 103 E CB -0.247 29.459 29.700 0.010 0.000 0.741 103 E HN 0.617 nan 8.360 nan 0.000 0.458 104 T N 0.718 115.390 114.554 0.197 0.000 2.857 104 T HA -0.133 4.269 4.350 0.086 0.000 0.266 104 T C 1.846 176.816 174.700 0.450 0.000 1.048 104 T CA 1.338 63.691 62.100 0.422 0.000 1.139 104 T CB -0.048 69.180 68.868 0.600 0.000 0.874 104 T HN 0.115 nan 8.240 nan 0.000 0.455 105 K N 1.291 121.799 120.400 0.181 0.000 2.026 105 K HA -0.044 4.328 4.320 0.086 0.000 0.208 105 K C 2.450 179.057 176.600 0.012 0.000 1.048 105 K CA 1.313 57.555 56.287 -0.075 0.000 0.929 105 K CB -0.398 31.710 32.500 -0.653 0.000 0.713 105 K HN 0.237 nan 8.250 nan 0.000 0.439 106 A N 1.626 124.444 122.820 -0.004 0.000 1.873 106 A HA -0.249 4.123 4.320 0.086 0.000 0.218 106 A C 2.219 179.817 177.584 0.023 0.000 1.193 106 A CA 2.039 54.074 52.037 -0.004 0.000 0.629 106 A CB -0.742 18.251 19.000 -0.011 0.000 0.826 106 A HN 0.506 nan 8.150 nan 0.000 0.447 107 R N -2.567 117.972 120.500 0.064 0.000 2.090 107 R HA -0.094 4.298 4.340 0.086 0.000 0.228 107 R C 1.668 177.898 176.300 -0.116 0.000 1.110 107 R CA 1.695 57.781 56.100 -0.023 0.000 0.973 107 R CB -0.299 30.000 30.300 -0.002 0.000 0.869 107 R HN 0.561 nan 8.270 nan 0.000 0.440 108 Y N -0.492 119.875 120.300 0.113 0.000 2.509 108 Y HA 0.327 4.930 4.550 0.088 0.000 0.270 108 Y C 0.861 176.767 175.900 0.011 0.000 1.103 108 Y CA 0.752 58.906 58.100 0.091 0.000 1.278 108 Y CB 1.217 39.791 38.460 0.190 0.000 1.087 108 Y HN 0.414 nan 8.280 nan 0.000 0.542 109 G N 0.261 109.148 108.800 0.144 0.000 2.619 109 G HA2 -0.188 3.824 3.960 0.086 0.000 0.686 109 G HA3 -0.188 3.824 3.960 0.086 0.000 0.686 109 G C -0.009 174.939 174.900 0.080 0.000 1.256 109 G CA -0.280 44.858 45.100 0.064 0.000 0.826 109 G HN 0.175 nan 8.290 nan 0.000 0.619 110 E N -0.041 120.184 120.200 0.042 0.000 2.015 110 E HA -0.073 4.329 4.350 0.086 0.000 0.191 110 E C 2.349 179.003 176.600 0.091 0.000 0.991 110 E CA 1.579 58.018 56.400 0.064 0.000 0.802 110 E CB -0.040 29.678 29.700 0.030 0.000 0.759 110 E HN 0.538 nan 8.360 nan 0.000 0.447 111 E N 0.524 120.739 120.200 0.026 0.000 2.058 111 E HA -0.258 4.144 4.350 0.086 0.000 0.194 111 E C 2.083 178.633 176.600 -0.084 0.000 0.997 111 E CA 1.216 57.609 56.400 -0.011 0.000 0.801 111 E CB -0.341 29.342 29.700 -0.029 0.000 0.746 111 E HN 0.155 nan 8.360 nan 0.000 0.450 112 Q N 0.123 119.828 119.800 -0.159 0.000 2.084 112 Q HA -0.129 4.263 4.340 0.086 0.000 0.202 112 Q C 2.002 177.690 176.000 -0.520 0.000 0.978 112 Q CA 1.254 56.763 55.803 -0.489 0.000 0.844 112 Q CB -0.613 27.757 28.738 -0.613 0.000 0.898 112 Q HN 0.286 nan 8.270 nan 0.000 0.426 113 F N -0.549 119.255 119.950 -0.243 0.000 2.095 113 F HA -0.212 4.368 4.527 0.089 0.000 0.298 113 F C 1.805 177.666 175.800 0.102 0.000 1.104 113 F CA 1.514 59.546 58.000 0.053 0.000 1.232 113 F CB -0.140 38.949 39.000 0.148 0.000 0.987 113 F HN 0.180 nan 8.300 nan 0.000 0.475 114 M N 0.300 120.003 119.600 0.172 0.000 2.319 114 M HA 0.060 4.592 4.480 0.086 0.000 0.265 114 M C 2.298 178.605 176.300 0.011 0.000 1.068 114 M CA 1.259 56.615 55.300 0.093 0.000 1.118 114 M CB -1.500 31.181 32.600 0.135 0.000 1.395 114 M HN 0.253 nan 8.290 nan 0.000 0.435 115 A N -0.993 121.788 122.820 -0.064 0.000 1.898 115 A HA -0.173 4.199 4.320 0.086 0.000 0.216 115 A C 1.950 179.546 177.584 0.019 0.000 1.181 115 A CA 1.288 53.282 52.037 -0.071 0.000 0.620 115 A CB -1.018 17.876 19.000 -0.177 0.000 0.819 115 A HN 0.585 nan 8.150 nan 0.000 0.442 116 W N -0.094 121.163 121.300 -0.072 0.000 2.355 116 W HA -0.056 4.655 4.660 0.084 0.000 0.309 116 W C 2.562 179.031 176.519 -0.082 0.000 1.206 116 W CA 1.226 58.507 57.345 -0.107 0.000 1.284 116 W CB -0.889 28.466 29.460 -0.176 0.000 1.145 116 W HN 0.353 nan 8.180 nan 0.000 0.502 117 R N -0.168 120.423 120.500 0.151 0.000 2.148 117 R HA -0.110 4.282 4.340 0.086 0.000 0.227 117 R C 1.842 178.183 176.300 0.068 0.000 1.103 117 R CA 1.212 57.392 56.100 0.133 0.000 0.983 117 R CB 0.115 30.442 30.300 0.046 0.000 0.874 117 R HN -0.080 nan 8.270 nan 0.000 0.451 118 R N -1.462 119.074 120.500 0.060 0.000 2.556 118 R HA 0.118 4.510 4.340 0.086 0.000 0.276 118 R C 0.200 176.541 176.300 0.069 0.000 0.931 118 R CA -0.001 56.135 56.100 0.059 0.000 1.061 118 R CB 0.326 30.667 30.300 0.068 0.000 1.432 118 R HN -0.051 nan 8.270 nan 0.000 0.547 119 S N 1.385 117.122 115.700 0.062 0.000 2.596 119 S HA -0.102 4.420 4.470 0.086 0.000 0.298 119 S C 1.056 175.706 174.600 0.083 0.000 1.255 119 S CA -0.244 57.999 58.200 0.072 0.000 1.083 119 S CB 0.200 63.431 63.200 0.052 0.000 0.837 119 S HN 0.296 nan 8.310 nan 0.000 0.499 120 Y N 4.067 124.369 120.300 0.003 0.000 2.207 120 Y HA -0.098 4.495 4.550 0.072 0.000 0.287 120 Y C 1.941 177.841 175.900 -0.001 0.000 1.156 120 Y CA 2.210 60.310 58.100 -0.000 0.000 1.182 120 Y CB 0.165 38.627 38.460 0.003 0.000 0.979 120 Y HN 0.757 nan 8.280 nan 0.000 0.521 121 D N -1.568 118.841 120.400 0.015 0.000 2.441 121 D HA 0.104 4.796 4.640 0.086 0.000 0.210 121 D C -0.325 175.952 176.300 -0.038 0.000 1.102 121 D CA 0.341 54.310 54.000 -0.052 0.000 0.840 121 D CB 0.574 41.412 40.800 0.064 0.000 0.990 121 D HN 0.093 nan 8.370 nan 0.000 0.505 122 T N 3.675 118.225 114.554 -0.008 0.000 2.788 122 T HA 0.338 4.740 4.350 0.086 0.000 0.296 122 T C -2.448 172.262 174.700 0.017 0.000 1.009 122 T CA -1.293 60.814 62.100 0.011 0.000 0.949 122 T CB 2.460 71.354 68.868 0.043 0.000 0.946 122 T HN -0.020 nan 8.240 nan 0.000 0.453 123 P HA 0.424 nan 4.420 nan 0.000 0.278 123 P C -2.752 174.539 177.300 -0.015 0.000 1.258 123 P CA -1.953 61.115 63.100 -0.054 0.000 0.811 123 P CB -0.106 31.528 31.700 -0.111 0.000 1.063 124 P HA 0.212 nan 4.420 nan 0.000 0.273 124 P C -2.282 174.849 177.300 -0.282 0.000 1.250 124 P CA -1.304 61.557 63.100 -0.399 0.000 0.793 124 P CB -1.483 29.853 31.700 -0.607 0.000 1.011 125 P HA 0.146 nan 4.420 nan 0.000 0.272 125 P C -2.405 174.782 177.300 -0.187 0.000 1.230 125 P CA -1.501 61.488 63.100 -0.185 0.000 0.788 125 P CB -1.077 30.523 31.700 -0.167 0.000 0.949 126 P HA 0.174 nan 4.420 nan 0.000 0.271 126 P C 0.252 177.487 177.300 -0.110 0.000 1.216 126 P CA 0.013 63.027 63.100 -0.143 0.000 0.776 126 P CB 0.759 32.385 31.700 -0.122 0.000 0.881 127 I N 1.327 121.842 120.570 -0.092 0.000 2.882 127 I HA 0.042 4.264 4.170 0.086 0.000 0.286 127 I C 0.986 177.083 176.117 -0.033 0.000 1.139 127 I CA -0.441 60.843 61.300 -0.026 0.000 1.379 127 I CB 0.523 38.565 38.000 0.070 0.000 1.410 127 I HN 0.415 nan 8.210 nan 0.000 0.594 128 E N 6.781 126.977 120.200 -0.006 0.000 2.257 128 E HA 0.109 4.511 4.350 0.086 0.000 0.278 128 E C -0.439 176.154 176.600 -0.012 0.000 1.049 128 E CA -0.558 55.835 56.400 -0.012 0.000 0.876 128 E CB 0.621 30.321 29.700 0.000 0.000 1.035 128 E HN 0.458 nan 8.360 nan 0.000 0.419 129 R N 2.530 123.014 120.500 -0.027 0.000 2.566 129 R HA -0.017 4.375 4.340 0.086 0.000 0.273 129 R C 1.099 177.390 176.300 -0.014 0.000 0.981 129 R CA 1.300 57.385 56.100 -0.025 0.000 1.091 129 R CB 0.168 30.448 30.300 -0.034 0.000 0.924 129 R HN 0.973 nan 8.270 nan 0.000 0.411 130 G N 1.309 110.104 108.800 -0.008 0.000 2.212 130 G HA2 -0.356 3.656 3.960 0.086 0.000 0.266 130 G HA3 -0.356 3.656 3.960 0.086 0.000 0.266 130 G C 0.232 175.119 174.900 -0.021 0.000 0.978 130 G CA 0.535 45.629 45.100 -0.011 0.000 0.632 130 G HN 0.751 nan 8.290 nan 0.000 0.537 131 S N -0.704 114.986 115.700 -0.017 0.000 2.634 131 S HA 0.498 5.020 4.470 0.086 0.000 0.261 131 S C 1.284 175.826 174.600 -0.097 0.000 1.271 131 S CA 0.689 58.864 58.200 -0.042 0.000 0.985 131 S CB 1.479 64.675 63.200 -0.007 0.000 0.968 131 S HN 0.512 nan 8.310 nan 0.000 0.568 132 Q N -0.339 119.320 119.800 -0.234 0.000 2.112 132 Q HA -0.134 4.258 4.340 0.086 0.000 0.206 132 Q C 0.141 175.826 176.000 -0.526 0.000 0.987 132 Q CA 1.683 57.191 55.803 -0.491 0.000 0.858 132 Q CB -0.236 27.985 28.738 -0.862 0.000 0.905 132 Q HN 0.835 nan 8.270 nan 0.000 0.420 133 F N -0.076 119.930 119.950 0.093 0.000 2.750 133 F HA 0.354 4.932 4.527 0.086 0.000 0.297 133 F C 0.125 175.971 175.800 0.077 0.000 1.138 133 F CA -0.409 57.660 58.000 0.114 0.000 1.346 133 F CB 0.666 39.771 39.000 0.175 0.000 0.965 133 F HN -0.165 nan 8.300 nan 0.000 0.514 134 S N -0.024 115.769 115.700 0.155 0.000 2.525 134 S HA 0.364 4.885 4.470 0.086 0.000 0.290 134 S C 0.787 175.471 174.600 0.141 0.000 1.152 134 S CA -0.321 57.962 58.200 0.138 0.000 1.072 134 S CB 1.359 64.608 63.200 0.081 0.000 1.027 134 S HN 0.275 nan 8.310 nan 0.000 0.500 135 Q N 1.359 121.271 119.800 0.187 0.000 2.319 135 Q HA 0.100 4.492 4.340 0.086 0.000 0.209 135 Q C 1.439 177.574 176.000 0.226 0.000 0.884 135 Q CA 0.229 56.190 55.803 0.263 0.000 0.938 135 Q CB 0.174 29.167 28.738 0.425 0.000 1.098 135 Q HN 0.840 nan 8.270 nan 0.000 0.517 136 D N 0.021 120.486 120.400 0.109 0.000 2.271 136 D HA -0.186 4.506 4.640 0.086 0.000 0.207 136 D C 0.850 177.196 176.300 0.077 0.000 0.983 136 D CA 1.400 55.431 54.000 0.053 0.000 0.878 136 D CB 0.173 40.965 40.800 -0.013 0.000 0.920 136 D HN 0.218 nan 8.370 nan 0.000 0.479 137 A N 0.158 123.028 122.820 0.083 0.000 2.430 137 A HA 0.055 4.426 4.320 0.086 0.000 0.243 137 A C 0.574 178.199 177.584 0.068 0.000 1.254 137 A CA -0.362 51.710 52.037 0.058 0.000 0.914 137 A CB 0.110 19.128 19.000 0.031 0.000 0.998 137 A HN 0.078 nan 8.150 nan 0.000 0.515 138 D N 0.763 121.238 120.400 0.125 0.000 2.383 138 D HA 0.163 4.855 4.640 0.086 0.000 0.252 138 D C -1.664 174.643 176.300 0.013 0.000 1.166 138 D CA -1.474 52.574 54.000 0.080 0.000 0.879 138 D CB 1.415 42.298 40.800 0.139 0.000 1.164 138 D HN -0.011 nan 8.370 nan 0.000 0.462 139 P HA -0.153 nan 4.420 nan 0.000 0.219 139 P C 1.207 178.432 177.300 -0.125 0.000 1.146 139 P CA 1.127 64.192 63.100 -0.058 0.000 0.808 139 P CB 0.007 31.673 31.700 -0.056 0.000 0.779 140 R N -1.349 118.995 120.500 -0.260 0.000 2.241 140 R HA -0.124 4.268 4.340 0.086 0.000 0.224 140 R C 0.654 176.666 176.300 -0.481 0.000 1.101 140 R CA 1.434 57.283 56.100 -0.418 0.000 0.995 140 R CB -0.981 28.967 30.300 -0.587 0.000 0.870 140 R HN 0.215 nan 8.270 nan 0.000 0.463 141 Y N -0.174 120.102 120.300 -0.040 0.000 2.584 141 Y HA 0.474 5.075 4.550 0.086 0.000 0.254 141 Y C 2.011 177.852 175.900 -0.098 0.000 1.177 141 Y CA -0.539 57.504 58.100 -0.095 0.000 1.216 141 Y CB 0.416 38.855 38.460 -0.034 0.000 1.172 141 Y HN 0.143 nan 8.280 nan 0.000 0.529 142 A N 0.189 123.022 122.820 0.023 0.000 1.908 142 A HA -0.206 4.166 4.320 0.086 0.000 0.218 142 A C 1.720 179.301 177.584 -0.005 0.000 1.181 142 A CA 2.292 54.333 52.037 0.008 0.000 0.627 142 A CB -0.408 18.587 19.000 -0.007 0.000 0.818 142 A HN 0.287 nan 8.150 nan 0.000 0.445 143 D N -0.284 120.111 120.400 -0.007 0.000 2.348 143 D HA -0.039 4.653 4.640 0.086 0.000 0.216 143 D C 1.335 177.621 176.300 -0.022 0.000 0.970 143 D CA 1.128 55.128 54.000 -0.000 0.000 0.889 143 D CB -0.224 40.593 40.800 0.029 0.000 0.912 143 D HN 0.767 nan 8.370 nan 0.000 0.524 144 I N -4.206 116.314 120.570 -0.083 0.000 3.889 144 I HA 0.432 4.654 4.170 0.086 0.000 0.332 144 I C 0.992 177.031 176.117 -0.129 0.000 1.493 144 I CA -0.282 60.925 61.300 -0.153 0.000 1.158 144 I CB 0.127 37.868 38.000 -0.432 0.000 1.117 144 I HN -0.103 nan 8.210 nan 0.000 0.411 145 G N 1.532 110.292 108.800 -0.067 0.000 2.179 145 G HA2 -0.168 3.844 3.960 0.086 0.000 0.257 145 G HA3 -0.168 3.844 3.960 0.086 0.000 0.257 145 G C 1.074 175.938 174.900 -0.060 0.000 1.010 145 G CA 0.161 45.227 45.100 -0.056 0.000 0.736 145 G HN 1.505 nan 8.290 nan 0.000 0.513 146 G N -2.073 106.710 108.800 -0.030 0.000 2.225 146 G HA2 0.384 4.396 3.960 0.086 0.000 0.254 146 G HA3 0.384 4.396 3.960 0.086 0.000 0.254 146 G C 1.515 176.359 174.900 -0.094 0.000 0.988 146 G CA 0.712 45.818 45.100 0.010 0.000 0.625 146 G HN 2.987 nan 8.290 nan 0.000 0.527 147 G N -0.465 108.206 108.800 -0.214 0.000 2.685 147 G HA2 0.326 4.338 3.960 0.086 0.000 0.387 147 G HA3 0.326 4.338 3.960 0.086 0.000 0.387 147 G C -1.735 172.913 174.900 -0.421 0.000 1.324 147 G CA 0.312 45.189 45.100 -0.371 0.000 0.878 147 G HN 1.169 nan 8.290 nan 0.000 0.527 148 P HA 0.475 nan 4.420 nan 0.000 0.276 148 P C 0.819 177.598 177.300 -0.869 0.000 1.244 148 P CA -0.538 62.217 63.100 -0.575 0.000 0.801 148 P CB 0.817 32.212 31.700 -0.508 0.000 1.006 149 L N -0.622 120.189 121.223 -0.686 0.000 2.607 149 L HA 0.217 4.609 4.340 0.086 0.000 0.228 149 L C 1.073 177.481 176.870 -0.770 0.000 1.123 149 L CA 0.519 54.945 54.840 -0.690 0.000 0.890 149 L CB 0.201 42.057 42.059 -0.338 0.000 1.103 149 L HN 0.562 nan 8.230 nan 0.000 0.468 150 T N -0.587 113.506 114.554 -0.768 0.000 2.886 150 T HA 0.273 4.675 4.350 0.086 0.000 0.341 150 T C -1.901 172.590 174.700 -0.348 0.000 1.839 150 T CA -0.568 61.278 62.100 -0.423 0.000 1.052 150 T CB 1.588 70.304 68.868 -0.253 0.000 1.715 150 T HN 0.124 nan 8.240 nan 0.000 0.504 151 E N 0.968 121.023 120.200 -0.242 0.000 2.343 151 E HA 0.525 4.927 4.350 0.086 0.000 0.278 151 E C -0.621 175.862 176.600 -0.195 0.000 0.910 151 E CA -0.985 55.297 56.400 -0.196 0.000 0.757 151 E CB 1.789 31.401 29.700 -0.148 0.000 1.218 151 E HN 0.954 nan 8.360 nan 0.000 0.435 152 C N 0.610 119.804 119.300 -0.177 0.000 2.325 152 C HA 0.457 4.969 4.460 0.086 0.000 0.370 152 C C 1.755 176.606 174.990 -0.232 0.000 1.217 152 C CA -0.788 58.113 59.018 -0.195 0.000 2.254 152 C CB 0.078 27.707 27.740 -0.186 0.000 2.282 152 C HN 0.941 nan 8.230 nan 0.000 0.564 153 L N 2.164 123.222 121.223 -0.274 0.000 2.079 153 L HA 0.022 4.414 4.340 0.086 0.000 0.210 153 L C 2.602 179.199 176.870 -0.455 0.000 1.081 153 L CA 2.616 57.289 54.840 -0.279 0.000 0.752 153 L CB -1.316 40.661 42.059 -0.137 0.000 0.896 153 L HN 0.917 nan 8.230 nan 0.000 0.433 154 A N -0.793 121.510 122.820 -0.861 0.000 1.917 154 A HA -0.259 4.112 4.320 0.086 0.000 0.219 154 A C 2.007 179.454 177.584 -0.229 0.000 1.182 154 A CA 2.040 53.679 52.037 -0.664 0.000 0.633 154 A CB -0.830 17.804 19.000 -0.609 0.000 0.819 154 A HN 0.550 nan 8.150 nan 0.000 0.448 155 D N -0.338 119.952 120.400 -0.184 0.000 2.117 155 D HA -0.101 4.591 4.640 0.086 0.000 0.197 155 D C 2.078 178.370 176.300 -0.013 0.000 0.987 155 D CA 1.519 55.474 54.000 -0.075 0.000 0.829 155 D CB -0.421 40.331 40.800 -0.080 0.000 0.961 155 D HN 0.257 nan 8.370 nan 0.000 0.460 156 V N 0.789 120.683 119.914 -0.033 0.000 2.358 156 V HA -0.173 3.999 4.120 0.086 0.000 0.246 156 V C 2.688 178.817 176.094 0.058 0.000 1.047 156 V CA 0.842 63.157 62.300 0.025 0.000 1.035 156 V CB -0.357 31.461 31.823 -0.008 0.000 0.658 156 V HN 0.040 nan 8.190 nan 0.000 0.452 157 V N 0.429 120.363 119.914 0.035 0.000 2.332 157 V HA -0.275 3.897 4.120 0.086 0.000 0.248 157 V C 2.699 178.847 176.094 0.091 0.000 1.055 157 V CA 2.115 64.476 62.300 0.102 0.000 1.038 157 V CB -1.024 30.875 31.823 0.128 0.000 0.651 157 V HN 0.567 nan 8.190 nan 0.000 0.450 158 A N 1.279 124.129 122.820 0.051 0.000 1.930 158 A HA -0.199 4.173 4.320 0.086 0.000 0.217 158 A C 2.210 179.813 177.584 0.031 0.000 1.175 158 A CA 1.954 54.016 52.037 0.041 0.000 0.627 158 A CB -0.327 18.695 19.000 0.036 0.000 0.815 158 A HN 0.697 nan 8.150 nan 0.000 0.443 159 R N -1.927 118.597 120.500 0.041 0.000 2.254 159 R HA 0.255 4.646 4.340 0.086 0.000 0.195 159 R C 1.508 177.728 176.300 -0.132 0.000 0.957 159 R CA 0.927 57.010 56.100 -0.028 0.000 1.024 159 R CB -0.894 29.416 30.300 0.016 0.000 0.952 159 R HN 0.403 nan 8.270 nan 0.000 0.484 160 F N 0.761 120.611 119.950 -0.165 0.000 2.219 160 F HA 0.186 4.766 4.527 0.089 0.000 0.294 160 F C 1.571 177.315 175.800 -0.092 0.000 1.086 160 F CA 0.496 58.398 58.000 -0.163 0.000 1.330 160 F CB -0.206 38.716 39.000 -0.131 0.000 1.047 160 F HN 0.036 nan 8.300 nan 0.000 0.495 161 L N 1.428 122.466 121.223 -0.308 0.000 2.079 161 L HA -0.042 4.349 4.340 0.086 0.000 0.210 161 L C -0.959 175.711 176.870 -0.334 0.000 1.081 161 L CA 1.861 56.438 54.840 -0.438 0.000 0.752 161 L CB -1.657 40.240 42.059 -0.269 0.000 0.896 161 L HN 0.005 nan 8.230 nan 0.000 0.433 162 P HA -0.220 nan 4.420 nan 0.000 0.219 162 P C 1.074 178.266 177.300 -0.181 0.000 1.146 162 P CA 1.394 64.403 63.100 -0.152 0.000 0.808 162 P CB -0.145 31.509 31.700 -0.077 0.000 0.779 163 Y N -1.344 118.733 120.300 -0.372 0.000 2.243 163 Y HA -0.090 4.508 4.550 0.080 0.000 0.293 163 Y C 2.187 177.845 175.900 -0.404 0.000 1.124 163 Y CA 1.021 58.907 58.100 -0.356 0.000 1.159 163 Y CB -0.815 37.425 38.460 -0.368 0.000 1.008 163 Y HN -0.188 nan 8.280 nan 0.000 0.527 164 F N 0.925 120.491 119.950 -0.640 0.000 2.069 164 F HA -0.252 4.309 4.527 0.056 0.000 0.298 164 F C 2.621 178.161 175.800 -0.434 0.000 1.113 164 F CA 2.537 60.173 58.000 -0.606 0.000 1.214 164 F CB -0.938 37.625 39.000 -0.728 0.000 0.978 164 F HN 0.166 nan 8.300 nan 0.000 0.474 165 T N -2.801 111.524 114.554 -0.381 0.000 2.857 165 T HA -0.116 4.286 4.350 0.086 0.000 0.266 165 T C 1.444 175.928 174.700 -0.360 0.000 1.048 165 T CA 1.539 63.422 62.100 -0.362 0.000 1.139 165 T CB -0.534 68.228 68.868 -0.176 0.000 0.874 165 T HN 0.171 nan 8.240 nan 0.000 0.455 166 D N 0.155 120.353 120.400 -0.337 0.000 2.346 166 D HA 0.225 4.917 4.640 0.086 0.000 0.206 166 D C 1.858 177.949 176.300 -0.348 0.000 1.001 166 D CA 0.172 54.005 54.000 -0.278 0.000 0.871 166 D CB 0.419 41.099 40.800 -0.199 0.000 0.943 166 D HN 0.362 nan 8.370 nan 0.000 0.518 167 V N -0.298 119.292 119.914 -0.540 0.000 2.950 167 V HA 0.120 4.292 4.120 0.086 0.000 0.231 167 V C 2.068 177.830 176.094 -0.553 0.000 1.205 167 V CA 0.043 61.996 62.300 -0.578 0.000 1.239 167 V CB 0.148 31.378 31.823 -0.988 0.000 1.050 167 V HN 0.016 nan 8.190 nan 0.000 0.498 168 I N 0.228 120.334 120.570 -0.773 0.000 2.286 168 I HA -0.142 4.079 4.170 0.086 0.000 0.245 168 I C 2.411 178.195 176.117 -0.556 0.000 1.104 168 I CA 1.040 61.914 61.300 -0.709 0.000 1.397 168 I CB -0.324 37.225 38.000 -0.752 0.000 1.072 168 I HN 0.128 nan 8.210 nan 0.000 0.417 169 V N 1.465 120.924 119.914 -0.759 0.000 2.324 169 V HA -0.280 3.892 4.120 0.086 0.000 0.250 169 V C 2.603 178.518 176.094 -0.297 0.000 1.060 169 V CA 2.351 64.307 62.300 -0.573 0.000 1.042 169 V CB -1.403 30.073 31.823 -0.580 0.000 0.650 169 V HN 0.605 nan 8.190 nan 0.000 0.450 170 G N -0.934 107.713 108.800 -0.256 0.000 2.432 170 G HA2 -0.243 3.768 3.960 0.086 0.000 0.219 170 G HA3 -0.243 3.768 3.960 0.086 0.000 0.219 170 G C 1.244 176.084 174.900 -0.100 0.000 1.135 170 G CA 0.924 45.933 45.100 -0.152 0.000 0.767 170 G HN 0.494 nan 8.290 nan 0.000 0.550 171 D N 0.528 120.872 120.400 -0.094 0.000 2.097 171 D HA -0.050 4.642 4.640 0.086 0.000 0.195 171 D C 2.669 178.955 176.300 -0.023 0.000 0.989 171 D CA 0.452 54.439 54.000 -0.022 0.000 0.827 171 D CB -0.275 40.560 40.800 0.060 0.000 0.966 171 D HN 0.279 nan 8.370 nan 0.000 0.456 172 L N 0.278 121.470 121.223 -0.053 0.000 2.083 172 L HA -0.153 4.239 4.340 0.086 0.000 0.209 172 L C 2.499 179.353 176.870 -0.026 0.000 1.083 172 L CA 0.928 55.752 54.840 -0.028 0.000 0.752 172 L CB -0.277 41.755 42.059 -0.046 0.000 0.899 172 L HN -0.015 nan 8.230 nan 0.000 0.433 173 R N 0.781 121.249 120.500 -0.052 0.000 2.120 173 R HA -0.122 4.270 4.340 0.086 0.000 0.234 173 R C 1.697 177.984 176.300 -0.022 0.000 1.123 173 R CA 1.591 57.667 56.100 -0.039 0.000 0.975 173 R CB -0.229 30.037 30.300 -0.057 0.000 0.866 173 R HN 0.362 nan 8.270 nan 0.000 0.446 174 V N -2.624 117.279 119.914 -0.019 0.000 3.577 174 V HA 0.473 4.645 4.120 0.086 0.000 0.294 174 V C 0.962 177.058 176.094 0.003 0.000 1.317 174 V CA 0.280 62.575 62.300 -0.008 0.000 1.169 174 V CB -0.070 31.749 31.823 -0.007 0.000 1.011 174 V HN 0.440 nan 8.190 nan 0.000 0.426 175 G N 0.239 109.042 108.800 0.006 0.000 2.144 175 G HA2 -0.228 3.784 3.960 0.086 0.000 0.218 175 G HA3 -0.228 3.784 3.960 0.086 0.000 0.218 175 G C 0.091 175.004 174.900 0.022 0.000 0.988 175 G CA 0.078 45.187 45.100 0.015 0.000 0.659 175 G HN 0.612 nan 8.290 nan 0.000 0.522 176 K N 1.138 121.551 120.400 0.022 0.000 2.350 176 K HA 0.407 4.779 4.320 0.086 0.000 0.279 176 K C 0.294 176.916 176.600 0.036 0.000 1.027 176 K CA 0.137 56.441 56.287 0.028 0.000 0.969 176 K CB 0.613 33.132 32.500 0.031 0.000 0.954 176 K HN 0.092 nan 8.250 nan 0.000 0.474 177 T N 2.652 117.225 114.554 0.032 0.000 2.752 177 T HA 0.131 4.533 4.350 0.086 0.000 0.295 177 T C -0.112 174.615 174.700 0.045 0.000 0.923 177 T CA -0.414 61.708 62.100 0.037 0.000 1.112 177 T CB 0.261 69.143 68.868 0.023 0.000 0.884 177 T HN 0.149 nan 8.240 nan 0.000 0.525 178 V N 5.310 125.272 119.914 0.081 0.000 2.435 178 V HA 0.466 4.638 4.120 0.086 0.000 0.290 178 V C -0.196 175.974 176.094 0.128 0.000 1.030 178 V CA -0.928 61.451 62.300 0.131 0.000 0.881 178 V CB 1.624 33.567 31.823 0.200 0.000 0.983 178 V HN 0.647 nan 8.190 nan 0.000 0.445 179 L N 7.031 128.324 121.223 0.116 0.000 2.305 179 L HA 0.638 5.030 4.340 0.086 0.000 0.284 179 L C -0.577 176.391 176.870 0.163 0.000 1.013 179 L CA 0.213 55.111 54.840 0.098 0.000 0.819 179 L CB 1.068 43.145 42.059 0.030 0.000 1.227 179 L HN 0.537 nan 8.230 nan 0.000 0.417 180 I N 6.035 126.702 120.570 0.162 0.000 2.330 180 I HA 0.369 4.591 4.170 0.086 0.000 0.289 180 I C -0.731 175.438 176.117 0.087 0.000 1.001 180 I CA -0.816 60.591 61.300 0.177 0.000 1.193 180 I CB 1.676 39.791 38.000 0.191 0.000 1.345 180 I HN 0.246 nan 8.210 nan 0.000 0.461 181 V N 6.486 126.440 119.914 0.066 0.000 2.334 181 V HA 0.780 4.952 4.120 0.086 0.000 0.281 181 V C 0.334 176.396 176.094 -0.052 0.000 1.016 181 V CA 0.013 62.316 62.300 0.005 0.000 0.832 181 V CB 0.782 32.608 31.823 0.004 0.000 0.999 181 V HN 0.979 nan 8.190 nan 0.000 0.439 182 A N 4.398 127.145 122.820 -0.121 0.000 4.367 182 A HA 0.800 5.172 4.320 0.086 0.000 0.174 182 A C -0.668 176.667 177.584 -0.415 0.000 0.690 182 A CA -0.425 51.447 52.037 -0.274 0.000 0.856 182 A CB 1.221 20.196 19.000 -0.042 0.000 1.848 182 A HN 0.694 nan 8.150 nan 0.000 0.887 183 H N -1.719 117.369 119.070 0.030 0.000 2.907 183 H HA 0.445 5.052 4.556 0.084 0.000 0.361 183 H C 1.339 176.633 175.328 -0.058 0.000 1.194 183 H CA -0.265 55.793 56.048 0.016 0.000 1.152 183 H CB 1.325 31.152 29.762 0.108 0.000 1.867 183 H HN 0.828 nan 8.280 nan 0.000 0.561 184 G N 0.513 109.353 108.800 0.067 0.000 2.586 184 G HA2 -0.319 3.692 3.960 0.086 0.000 0.218 184 G HA3 -0.319 3.692 3.960 0.086 0.000 0.218 184 G C 1.157 176.064 174.900 0.012 0.000 1.216 184 G CA 0.860 45.973 45.100 0.023 0.000 0.786 184 G HN 0.569 nan 8.290 nan 0.000 0.583 185 N N 0.697 119.411 118.700 0.023 0.000 2.270 185 N HA -0.093 4.699 4.740 0.086 0.000 0.181 185 N C 2.646 178.106 175.510 -0.083 0.000 1.016 185 N CA 1.499 54.536 53.050 -0.021 0.000 0.870 185 N CB -0.151 38.319 38.487 -0.029 0.000 0.979 185 N HN 0.476 nan 8.380 nan 0.000 0.431 186 S N 0.895 116.537 115.700 -0.097 0.000 2.414 186 S HA 0.061 4.582 4.470 0.086 0.000 0.227 186 S C 2.148 176.466 174.600 -0.471 0.000 1.022 186 S CA 0.372 58.396 58.200 -0.294 0.000 0.958 186 S CB -0.477 62.595 63.200 -0.213 0.000 0.797 186 S HN 0.176 nan 8.310 nan 0.000 0.493 187 L N 0.834 121.900 121.223 -0.261 0.000 2.109 187 L HA 0.084 4.476 4.340 0.086 0.000 0.207 187 L C 3.036 179.790 176.870 -0.193 0.000 1.086 187 L CA 0.869 55.560 54.840 -0.248 0.000 0.760 187 L CB -0.415 41.571 42.059 -0.121 0.000 0.910 187 L HN 0.246 nan 8.230 nan 0.000 0.437 188 R N 0.226 120.655 120.500 -0.118 0.000 2.096 188 R HA -0.113 4.279 4.340 0.086 0.000 0.235 188 R C 2.426 178.681 176.300 -0.074 0.000 1.127 188 R CA 1.249 57.313 56.100 -0.059 0.000 0.968 188 R CB -0.448 29.848 30.300 -0.007 0.000 0.861 188 R HN 0.334 nan 8.270 nan 0.000 0.440 189 A N 1.468 124.206 122.820 -0.136 0.000 1.902 189 A HA -0.169 4.203 4.320 0.086 0.000 0.217 189 A C 2.095 179.613 177.584 -0.110 0.000 1.181 189 A CA 1.101 53.080 52.037 -0.096 0.000 0.623 189 A CB -0.425 18.489 19.000 -0.143 0.000 0.818 189 A HN 0.228 nan 8.150 nan 0.000 0.443 190 L N -0.074 120.957 121.223 -0.321 0.000 2.027 190 L HA -0.080 4.312 4.340 0.086 0.000 0.206 190 L C 2.360 179.114 176.870 -0.193 0.000 1.074 190 L CA 1.902 56.602 54.840 -0.233 0.000 0.745 190 L CB -0.677 41.144 42.059 -0.398 0.000 0.898 190 L HN 0.137 nan 8.230 nan 0.000 0.433 191 V N 0.122 119.928 119.914 -0.181 0.000 2.343 191 V HA -0.315 3.857 4.120 0.086 0.000 0.247 191 V C 2.698 178.760 176.094 -0.054 0.000 1.051 191 V CA 2.045 64.268 62.300 -0.128 0.000 1.036 191 V CB -0.777 31.031 31.823 -0.026 0.000 0.654 191 V HN 0.535 nan 8.190 nan 0.000 0.451 192 K N -0.446 119.945 120.400 -0.015 0.000 2.074 192 K HA -0.298 4.074 4.320 0.086 0.000 0.209 192 K C 2.200 178.816 176.600 0.026 0.000 1.048 192 K CA 2.371 58.666 56.287 0.014 0.000 0.926 192 K CB -0.221 32.308 32.500 0.048 0.000 0.713 192 K HN 0.692 nan 8.250 nan 0.000 0.444 193 H N 0.135 119.169 119.070 -0.061 0.000 2.343 193 H HA 0.039 4.607 4.556 0.021 0.000 0.303 193 H C 1.984 177.266 175.328 -0.077 0.000 1.068 193 H CA 1.494 57.511 56.048 -0.052 0.000 1.359 193 H CB -0.063 29.668 29.762 -0.051 0.000 1.402 193 H HN 0.087 nan 8.280 nan 0.000 0.515 194 L N 0.061 121.192 121.223 -0.153 0.000 2.017 194 L HA -0.152 4.240 4.340 0.086 0.000 0.208 194 L C 1.412 178.210 176.870 -0.121 0.000 1.073 194 L CA 1.584 56.298 54.840 -0.210 0.000 0.745 194 L CB -0.224 41.605 42.059 -0.384 0.000 0.894 194 L HN 0.355 nan 8.230 nan 0.000 0.432 195 D N -0.815 119.551 120.400 -0.057 0.000 2.339 195 D HA -0.034 4.657 4.640 0.086 0.000 0.217 195 D C 0.306 176.586 176.300 -0.033 0.000 1.050 195 D CA 0.167 54.169 54.000 0.003 0.000 0.856 195 D CB 0.271 41.107 40.800 0.060 0.000 0.922 195 D HN 0.138 nan 8.370 nan 0.000 0.518 196 Q N 0.056 119.811 119.800 -0.076 0.000 2.439 196 Q HA -0.204 4.188 4.340 0.086 0.000 0.325 196 Q C -0.090 175.883 176.000 -0.044 0.000 1.372 196 Q CA 0.616 56.376 55.803 -0.071 0.000 0.909 196 Q CB -1.797 26.897 28.738 -0.073 0.000 1.167 196 Q HN 0.480 nan 8.270 nan 0.000 0.418 197 M N 0.165 119.742 119.600 -0.039 0.000 2.242 197 M HA 0.130 4.662 4.480 0.086 0.000 0.344 197 M C 1.120 177.375 176.300 -0.075 0.000 1.140 197 M CA 0.155 55.429 55.300 -0.044 0.000 1.160 197 M CB 0.920 33.500 32.600 -0.033 0.000 1.491 197 M HN 0.329 nan 8.290 nan 0.000 0.459 198 S N 0.699 116.349 115.700 -0.084 0.000 2.600 198 S HA 0.075 4.597 4.470 0.086 0.000 0.265 198 S C 0.377 174.845 174.600 -0.221 0.000 1.325 198 S CA -0.643 57.483 58.200 -0.122 0.000 1.002 198 S CB 0.714 63.860 63.200 -0.089 0.000 0.921 198 S HN 0.679 nan 8.310 nan 0.000 0.554 199 D N 1.184 121.387 120.400 -0.328 0.000 2.116 199 D HA -0.108 4.584 4.640 0.086 0.000 0.193 199 D C 1.341 177.448 176.300 -0.321 0.000 0.998 199 D CA 1.950 55.597 54.000 -0.589 0.000 0.836 199 D CB -0.509 39.984 40.800 -0.512 0.000 0.951 199 D HN 0.755 nan 8.370 nan 0.000 0.449 200 D N -0.290 120.008 120.400 -0.170 0.000 2.097 200 D HA -0.118 4.574 4.640 0.086 0.000 0.197 200 D C 1.884 178.143 176.300 -0.069 0.000 0.984 200 D CA 0.965 54.913 54.000 -0.087 0.000 0.826 200 D CB 0.009 40.777 40.800 -0.054 0.000 0.973 200 D HN 0.258 nan 8.370 nan 0.000 0.460 201 E N -0.140 120.015 120.200 -0.074 0.000 2.110 201 E HA -0.167 4.235 4.350 0.086 0.000 0.193 201 E C 1.725 178.304 176.600 -0.035 0.000 0.988 201 E CA 1.048 57.422 56.400 -0.043 0.000 0.804 201 E CB 0.031 29.709 29.700 -0.037 0.000 0.745 201 E HN 0.338 nan 8.360 nan 0.000 0.458 202 I N -0.759 119.773 120.570 -0.063 0.000 2.928 202 I HA -0.088 4.134 4.170 0.086 0.000 0.266 202 I C 1.995 178.123 176.117 0.018 0.000 1.234 202 I CA 0.395 61.684 61.300 -0.018 0.000 1.483 202 I CB -0.563 37.433 38.000 -0.006 0.000 1.097 202 I HN -0.067 nan 8.210 nan 0.000 0.455 203 V N 1.887 121.807 119.914 0.011 0.000 2.626 203 V HA -0.091 4.081 4.120 0.086 0.000 0.252 203 V C 2.469 178.589 176.094 0.042 0.000 1.067 203 V CA 1.979 64.310 62.300 0.050 0.000 1.081 203 V CB -1.060 30.796 31.823 0.055 0.000 0.686 203 V HN 0.626 nan 8.190 nan 0.000 0.468 204 G N -0.615 108.201 108.800 0.027 0.000 2.712 204 G HA2 -0.025 3.987 3.960 0.086 0.000 0.212 204 G HA3 -0.025 3.987 3.960 0.086 0.000 0.212 204 G C 0.603 175.523 174.900 0.033 0.000 1.142 204 G CA -0.133 44.984 45.100 0.029 0.000 0.789 204 G HN 0.428 nan 8.290 nan 0.000 0.535 205 L N 1.879 123.123 121.223 0.035 0.000 2.410 205 L HA 0.309 4.701 4.340 0.086 0.000 0.273 205 L C -0.754 176.145 176.870 0.048 0.000 1.144 205 L CA -0.373 54.493 54.840 0.043 0.000 0.863 205 L CB 0.454 42.540 42.059 0.045 0.000 1.140 205 L HN -0.009 nan 8.230 nan 0.000 0.463 206 N N 6.766 125.495 118.700 0.049 0.000 2.372 206 N HA 0.407 5.199 4.740 0.086 0.000 0.285 206 N C -1.180 174.362 175.510 0.053 0.000 1.008 206 N CA -0.585 52.491 53.050 0.043 0.000 0.880 206 N CB 2.245 40.749 38.487 0.029 0.000 1.239 206 N HN 0.432 nan 8.380 nan 0.000 0.484 207 I N 3.549 124.152 120.570 0.055 0.000 2.339 207 I HA 0.320 4.542 4.170 0.086 0.000 0.290 207 I C -1.954 174.178 176.117 0.025 0.000 0.994 207 I CA -2.216 59.135 61.300 0.085 0.000 1.191 207 I CB 1.291 39.351 38.000 0.099 0.000 1.343 207 I HN 0.184 nan 8.210 nan 0.000 0.458 208 P HA 0.138 nan 4.420 nan 0.000 0.274 208 P C -0.168 177.111 177.300 -0.035 0.000 1.231 208 P CA -0.117 62.940 63.100 -0.071 0.000 0.790 208 P CB 0.583 32.168 31.700 -0.192 0.000 0.951 209 T N -2.554 111.973 114.554 -0.043 0.000 2.899 209 T HA 0.433 4.835 4.350 0.086 0.000 0.295 209 T C 1.281 175.972 174.700 -0.015 0.000 1.033 209 T CA 0.324 62.400 62.100 -0.041 0.000 1.084 209 T CB 0.286 69.129 68.868 -0.042 0.000 0.979 209 T HN 0.805 nan 8.240 nan 0.000 0.532 210 G N 1.341 110.144 108.800 0.004 0.000 2.212 210 G HA2 -0.223 3.788 3.960 0.086 0.000 0.266 210 G HA3 -0.223 3.788 3.960 0.086 0.000 0.266 210 G C -0.017 174.901 174.900 0.029 0.000 0.978 210 G CA 0.268 45.379 45.100 0.018 0.000 0.632 210 G HN 0.909 nan 8.290 nan 0.000 0.537 211 I N 2.124 122.720 120.570 0.044 0.000 2.382 211 I HA 0.424 4.645 4.170 0.086 0.000 0.285 211 I C -2.255 173.960 176.117 0.162 0.000 1.007 211 I CA -2.459 58.889 61.300 0.079 0.000 1.142 211 I CB 2.054 40.072 38.000 0.029 0.000 1.289 211 I HN -0.197 nan 8.210 nan 0.000 0.453 212 P HA 0.068 nan 4.420 nan 0.000 0.266 212 P C -0.866 176.462 177.300 0.047 0.000 1.195 212 P CA -0.231 62.906 63.100 0.062 0.000 0.768 212 P CB 0.577 32.284 31.700 0.012 0.000 0.838 213 L N 3.858 125.055 121.223 -0.044 0.000 2.298 213 L HA 0.419 4.811 4.340 0.086 0.000 0.284 213 L C -0.041 176.746 176.870 -0.140 0.000 1.013 213 L CA -0.486 54.190 54.840 -0.274 0.000 0.824 213 L CB 0.684 42.495 42.059 -0.413 0.000 1.221 213 L HN 0.206 nan 8.230 nan 0.000 0.418 214 R N 4.024 124.411 120.500 -0.188 0.000 2.254 214 R HA 0.323 4.715 4.340 0.086 0.000 0.318 214 R C -1.545 174.659 176.300 -0.160 0.000 1.031 214 R CA -0.440 55.603 56.100 -0.095 0.000 0.905 214 R CB 0.612 30.858 30.300 -0.090 0.000 1.050 214 R HN 0.600 nan 8.270 nan 0.000 0.456 215 Y N 2.318 122.582 120.300 -0.061 0.000 2.330 215 Y HA 0.189 4.797 4.550 0.096 0.000 0.336 215 Y C -0.186 175.708 175.900 -0.010 0.000 1.036 215 Y CA -0.347 57.730 58.100 -0.039 0.000 1.125 215 Y CB 1.660 40.110 38.460 -0.017 0.000 1.194 215 Y HN 0.494 nan 8.280 nan 0.000 0.469 216 D N 5.935 126.383 120.400 0.080 0.000 2.412 216 D HA 0.315 5.007 4.640 0.086 0.000 0.224 216 D C -0.610 175.749 176.300 0.097 0.000 1.093 216 D CA -0.065 53.974 54.000 0.066 0.000 0.850 216 D CB 1.150 41.958 40.800 0.013 0.000 1.046 216 D HN 0.400 nan 8.370 nan 0.000 0.507 217 L N 1.682 122.968 121.223 0.104 0.000 2.344 217 L HA 0.328 4.719 4.340 0.086 0.000 0.272 217 L C 0.791 177.697 176.870 0.059 0.000 1.035 217 L CA -1.109 53.790 54.840 0.098 0.000 0.807 217 L CB 1.126 43.252 42.059 0.111 0.000 1.237 217 L HN 0.264 nan 8.230 nan 0.000 0.442 218 D N -0.644 119.785 120.400 0.048 0.000 2.478 218 D HA 0.073 4.765 4.640 0.086 0.000 0.274 218 D C 1.076 177.391 176.300 0.024 0.000 1.234 218 D CA -0.175 53.843 54.000 0.030 0.000 1.069 218 D CB 0.539 41.352 40.800 0.023 0.000 1.113 218 D HN 0.505 nan 8.370 nan 0.000 0.571 219 S N -1.437 114.272 115.700 0.014 0.000 2.442 219 S HA -0.078 4.444 4.470 0.086 0.000 0.236 219 S C 1.653 176.256 174.600 0.004 0.000 1.007 219 S CA 0.671 58.875 58.200 0.007 0.000 0.965 219 S CB -0.692 62.510 63.200 0.003 0.000 0.773 219 S HN 0.671 nan 8.310 nan 0.000 0.504 220 A N 0.637 123.463 122.820 0.010 0.000 2.379 220 A HA 0.590 4.962 4.320 0.086 0.000 0.236 220 A C 0.999 178.597 177.584 0.022 0.000 1.272 220 A CA 0.074 52.117 52.037 0.009 0.000 0.886 220 A CB -0.485 18.519 19.000 0.006 0.000 0.962 220 A HN 0.386 nan 8.150 nan 0.000 0.504 221 M N -1.405 118.214 119.600 0.033 0.000 2.899 221 M HA -0.167 4.365 4.480 0.086 0.000 0.195 221 M C -0.175 176.165 176.300 0.065 0.000 0.603 221 M CA 0.912 56.251 55.300 0.065 0.000 0.712 221 M CB -2.304 30.350 32.600 0.090 0.000 2.569 221 M HN 0.589 nan 8.290 nan 0.000 0.406 222 R N 0.805 121.328 120.500 0.039 0.000 2.347 222 R HA 0.380 4.772 4.340 0.086 0.000 0.304 222 R C -2.080 174.259 176.300 0.065 0.000 1.072 222 R CA -1.529 54.589 56.100 0.031 0.000 0.980 222 R CB 0.244 30.552 30.300 0.013 0.000 0.986 222 R HN -0.003 nan 8.270 nan 0.000 0.448 223 P HA -0.064 nan 4.420 nan 0.000 0.265 223 P C 0.362 177.706 177.300 0.073 0.000 1.193 223 P CA -0.016 63.177 63.100 0.155 0.000 0.765 223 P CB 0.587 32.445 31.700 0.263 0.000 0.823 224 L N 2.750 124.003 121.223 0.051 0.000 2.341 224 L HA 0.057 4.449 4.340 0.086 0.000 0.214 224 L C 0.569 177.435 176.870 -0.007 0.000 1.115 224 L CA 1.161 56.012 54.840 0.018 0.000 0.820 224 L CB -0.195 41.871 42.059 0.013 0.000 0.944 224 L HN 0.134 nan 8.230 nan 0.000 0.452 225 V N 0.741 120.635 119.914 -0.032 0.000 2.325 225 V HA 0.307 4.478 4.120 0.086 0.000 0.280 225 V C 0.604 176.643 176.094 -0.092 0.000 1.016 225 V CA -0.923 61.332 62.300 -0.075 0.000 0.818 225 V CB 1.636 33.383 31.823 -0.126 0.000 1.019 225 V HN 0.196 nan 8.190 nan 0.000 0.434 226 R N 3.102 123.580 120.500 -0.037 0.000 2.504 226 R HA 0.308 4.700 4.340 0.086 0.000 0.291 226 R C 1.388 177.652 176.300 -0.061 0.000 0.974 226 R CA 1.547 57.642 56.100 -0.008 0.000 1.077 226 R CB 0.126 30.429 30.300 0.005 0.000 0.926 226 R HN 1.134 nan 8.270 nan 0.000 0.407 227 G N 2.237 111.018 108.800 -0.032 0.000 2.184 227 G HA2 -0.249 3.763 3.960 0.086 0.000 0.264 227 G HA3 -0.249 3.763 3.960 0.086 0.000 0.264 227 G C 0.602 175.239 174.900 -0.438 0.000 0.975 227 G CA 0.123 45.174 45.100 -0.081 0.000 0.642 227 G HN 1.408 nan 8.290 nan 0.000 0.536 228 G N -1.990 106.315 108.800 -0.825 0.000 2.804 228 G HA2 0.266 4.278 3.960 0.086 0.000 0.230 228 G HA3 0.266 4.278 3.960 0.086 0.000 0.230 228 G C -0.226 174.328 174.900 -0.576 0.000 1.386 228 G CA 0.285 44.701 45.100 -1.140 0.000 0.875 228 G HN 1.651 nan 8.290 nan 0.000 0.557 229 T N 0.902 115.160 114.554 -0.494 0.000 2.847 229 T HA 0.537 4.939 4.350 0.086 0.000 0.291 229 T C -0.553 173.976 174.700 -0.285 0.000 0.998 229 T CA -0.300 61.627 62.100 -0.288 0.000 0.967 229 T CB 1.077 69.838 68.868 -0.178 0.000 0.954 229 T HN 0.521 nan 8.240 nan 0.000 0.441 230 Y N 2.219 122.447 120.300 -0.120 0.000 2.411 230 Y HA 0.181 4.784 4.550 0.088 0.000 0.333 230 Y C 1.651 177.462 175.900 -0.147 0.000 1.186 230 Y CA -0.657 57.378 58.100 -0.108 0.000 1.381 230 Y CB 0.477 38.894 38.460 -0.072 0.000 1.273 230 Y HN 0.579 nan 8.280 nan 0.000 0.546 231 L N 1.183 122.384 121.223 -0.036 0.000 2.291 231 L HA -0.065 4.327 4.340 0.086 0.000 0.214 231 L C 0.407 177.215 176.870 -0.103 0.000 1.120 231 L CA 1.152 55.809 54.840 -0.305 0.000 0.799 231 L CB 0.045 41.828 42.059 -0.460 0.000 0.925 231 L HN 0.619 nan 8.230 nan 0.000 0.446 232 D N -0.847 119.566 120.400 0.022 0.000 2.443 232 D HA 0.180 4.871 4.640 0.086 0.000 0.281 232 D C -1.895 174.412 176.300 0.012 0.000 1.210 232 D CA -1.778 52.245 54.000 0.039 0.000 0.875 232 D CB 1.246 42.065 40.800 0.032 0.000 1.125 232 D HN -0.138 nan 8.370 nan 0.000 0.503 233 P HA -0.112 nan 4.420 nan 0.000 0.218 233 P C 1.220 178.496 177.300 -0.039 0.000 1.148 233 P CA 1.417 64.530 63.100 0.021 0.000 0.822 233 P CB 0.426 32.154 31.700 0.046 0.000 0.784 234 E N 0.277 120.463 120.200 -0.024 0.000 2.015 234 E HA -0.111 4.291 4.350 0.086 0.000 0.191 234 E C 2.217 178.781 176.600 -0.060 0.000 0.991 234 E CA 1.501 57.882 56.400 -0.032 0.000 0.802 234 E CB -1.654 28.039 29.700 -0.012 0.000 0.759 234 E HN 0.228 nan 8.360 nan 0.000 0.447 235 A N 1.056 123.842 122.820 -0.057 0.000 1.948 235 A HA 0.143 4.515 4.320 0.086 0.000 0.220 235 A C 2.817 180.314 177.584 -0.145 0.000 1.177 235 A CA 2.821 54.813 52.037 -0.074 0.000 0.636 235 A CB -0.849 18.121 19.000 -0.050 0.000 0.815 235 A HN 1.046 nan 8.150 nan 0.000 0.449 236 A N -0.109 122.574 122.820 -0.228 0.000 1.865 236 A HA 0.114 4.485 4.320 0.086 0.000 0.217 236 A C 2.551 179.934 177.584 -0.334 0.000 1.191 236 A CA 2.337 54.089 52.037 -0.476 0.000 0.623 236 A CB -1.183 17.306 19.000 -0.851 0.000 0.826 236 A HN 1.186 nan 8.150 nan 0.000 0.444 237 A N -0.472 122.225 122.820 -0.206 0.000 1.940 237 A HA 0.131 4.502 4.320 0.086 0.000 0.219 237 A C 2.414 179.942 177.584 -0.094 0.000 1.176 237 A CA 2.241 54.205 52.037 -0.121 0.000 0.631 237 A CB -0.811 18.147 19.000 -0.070 0.000 0.814 237 A HN 1.091 nan 8.150 nan 0.000 0.446 238 A N -0.986 121.780 122.820 -0.090 0.000 1.975 238 A HA 0.315 4.687 4.320 0.086 0.000 0.215 238 A C 2.296 179.841 177.584 -0.065 0.000 1.170 238 A CA 1.397 53.397 52.037 -0.061 0.000 0.656 238 A CB -0.981 17.991 19.000 -0.046 0.000 0.821 238 A HN 0.647 nan 8.150 nan 0.000 0.449 239 G N -0.332 108.411 108.800 -0.095 0.000 2.421 239 G HA2 0.089 4.101 3.960 0.086 0.000 0.217 239 G HA3 0.089 4.101 3.960 0.086 0.000 0.217 239 G C 1.649 176.502 174.900 -0.078 0.000 1.143 239 G CA 1.105 46.154 45.100 -0.085 0.000 0.784 239 G HN 0.696 nan 8.290 nan 0.000 0.541 240 A N 0.953 123.709 122.820 -0.105 0.000 1.972 240 A HA 0.290 4.662 4.320 0.086 0.000 0.219 240 A C 2.688 180.252 177.584 -0.033 0.000 1.169 240 A CA 2.174 54.169 52.037 -0.070 0.000 0.635 240 A CB -0.489 18.461 19.000 -0.084 0.000 0.810 240 A HN 0.635 nan 8.150 nan 0.000 0.446 241 A N -0.253 122.546 122.820 -0.035 0.000 1.843 241 A HA 0.323 4.695 4.320 0.086 0.000 0.213 241 A C 2.513 180.093 177.584 -0.008 0.000 1.202 241 A CA 1.633 53.661 52.037 -0.016 0.000 0.607 241 A CB -1.277 17.713 19.000 -0.017 0.000 0.847 241 A HN 1.159 nan 8.150 nan 0.000 0.445 242 A N 0.426 123.238 122.820 -0.014 0.000 2.023 242 A HA -0.008 4.364 4.320 0.086 0.000 0.223 242 A C 1.506 179.093 177.584 0.005 0.000 1.180 242 A CA 1.590 53.623 52.037 -0.006 0.000 0.659 242 A CB -2.283 16.709 19.000 -0.013 0.000 0.817 242 A HN 1.549 nan 8.150 nan 0.000 0.466 243 V N -3.978 115.940 119.914 0.006 0.000 3.089 243 V HA 0.177 4.349 4.120 0.086 0.000 0.242 243 V C 0.686 176.800 176.094 0.034 0.000 1.783 243 V CA -0.095 62.217 62.300 0.020 0.000 1.627 243 V CB -1.680 30.159 31.823 0.027 0.000 0.980 243 V HN 2.582 nan 8.190 nan 0.000 0.536 244 A N 0.000 122.848 122.820 0.047 0.000 2.254 244 A HA 0.000 4.372 4.320 0.086 0.000 0.244 244 A CA 0.000 52.071 52.037 0.057 0.000 0.836 244 A CB 0.000 19.040 19.000 0.067 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486