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 3oq8_1_C DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSGWQVAADA NTASAMYPDQ DATA SEQUENCE SLYPANAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEAGF DATA SEQUENCE GGPLDAFEIM KAYIEAGAAG VHFEDQLASE KKCGHLGGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKHQRE VGTGYFDAVS DATA SEQUENCE LAITGGQSST TAMKESTETA QFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.218 176.300 -0.137 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 3 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 4 F N 0.413 120.367 119.950 0.006 0.000 2.325 4 F HA 0.175 4.702 4.527 -0.000 0.000 0.299 4 F C 2.282 178.037 175.800 -0.075 0.000 1.090 4 F CA 1.131 59.055 58.000 -0.125 0.000 1.392 4 F CB -0.162 38.620 39.000 -0.363 0.000 1.053 4 F HN 0.364 nan 8.300 nan 0.000 0.521 5 Y N 0.107 120.548 120.300 0.236 0.000 2.274 5 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 5 Y C 2.723 178.695 175.900 0.120 0.000 1.145 5 Y CA 1.387 59.611 58.100 0.206 0.000 1.203 5 Y CB -0.914 37.645 38.460 0.165 0.000 0.984 5 Y HN 0.052 nan 8.280 nan 0.000 0.533 6 S N -0.557 115.266 115.700 0.205 0.000 2.461 6 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 6 S C 1.729 176.376 174.600 0.078 0.000 1.005 6 S CA 0.755 59.023 58.200 0.114 0.000 0.942 6 S CB -0.717 62.521 63.200 0.064 0.000 0.776 6 S HN 0.455 nan 8.310 nan 0.000 0.514 7 L N 0.095 121.355 121.223 0.061 0.000 2.313 7 L HA 0.330 4.670 4.340 -0.000 0.000 0.214 7 L C 0.201 177.123 176.870 0.086 0.000 1.119 7 L CA 0.692 55.560 54.840 0.048 0.000 0.809 7 L CB -0.190 41.877 42.059 0.015 0.000 0.933 7 L HN 0.277 nan 8.230 nan 0.000 0.449 8 I N -0.089 120.554 120.570 0.121 0.000 2.750 8 I HA 0.173 4.343 4.170 -0.000 0.000 0.279 8 I C -1.754 174.450 176.117 0.145 0.000 1.206 8 I CA -1.254 60.130 61.300 0.140 0.000 1.101 8 I CB 1.263 39.378 38.000 0.192 0.000 1.431 8 I HN -0.179 nan 8.210 nan 0.000 0.551 9 P HA -0.123 nan 4.420 nan 0.000 0.219 9 P C 1.466 178.822 177.300 0.092 0.000 1.150 9 P CA 1.092 64.253 63.100 0.100 0.000 0.814 9 P CB 0.143 31.884 31.700 0.067 0.000 0.787 10 S N -1.367 114.379 115.700 0.078 0.000 2.603 10 S HA 0.234 4.704 4.470 -0.000 0.000 0.220 10 S C 1.096 175.721 174.600 0.042 0.000 0.967 10 S CA -0.154 58.079 58.200 0.055 0.000 0.920 10 S CB -0.981 62.246 63.200 0.044 0.000 0.773 10 S HN 0.123 nan 8.310 nan 0.000 0.529 11 A N 3.803 126.660 122.820 0.062 0.000 2.492 11 A HA 0.548 4.868 4.320 -0.000 0.000 0.254 11 A C -1.867 175.738 177.584 0.035 0.000 1.091 11 A CA -1.323 50.703 52.037 -0.019 0.000 0.768 11 A CB -0.212 18.768 19.000 -0.034 0.000 1.028 11 A HN 0.426 nan 8.150 nan 0.000 0.498 12 P HA 0.150 nan 4.420 nan 0.000 0.274 12 P C -0.351 176.971 177.300 0.037 0.000 1.246 12 P CA -0.687 62.419 63.100 0.009 0.000 0.795 12 P CB 0.478 32.202 31.700 0.039 0.000 1.006 13 K N 0.629 121.028 120.400 -0.001 0.000 2.511 13 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 13 K C 1.057 177.663 176.600 0.010 0.000 1.008 13 K CA 1.154 57.394 56.287 -0.077 0.000 1.050 13 K CB -0.891 31.567 32.500 -0.070 0.000 0.889 13 K HN 0.813 nan 8.250 nan 0.000 0.484 14 G N 3.536 112.345 108.800 0.015 0.000 2.179 14 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 14 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 14 G C 0.800 175.800 174.900 0.167 0.000 0.977 14 G CA 0.617 45.798 45.100 0.134 0.000 0.641 14 G HN 0.767 nan 8.290 nan 0.000 0.533 15 R N 0.231 120.723 120.500 -0.013 0.000 2.091 15 R HA 0.058 4.398 4.340 -0.000 0.000 0.238 15 R C 1.631 177.511 176.300 -0.700 0.000 1.136 15 R CA 2.139 57.831 56.100 -0.679 0.000 0.959 15 R CB -0.598 28.991 30.300 -1.185 0.000 0.856 15 R HN 0.477 nan 8.270 nan 0.000 0.437 16 F N 0.813 120.743 119.950 -0.034 0.000 2.639 16 F HA 0.292 4.819 4.527 -0.000 0.000 0.300 16 F C -0.206 175.619 175.800 0.043 0.000 1.109 16 F CA -1.206 56.735 58.000 -0.098 0.000 1.335 16 F CB -0.315 38.503 39.000 -0.303 0.000 1.014 16 F HN -0.171 nan 8.300 nan 0.000 0.537 17 D N 0.752 121.295 120.400 0.239 0.000 2.531 17 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 17 D C 1.509 177.901 176.300 0.155 0.000 1.144 17 D CA 1.512 55.629 54.000 0.195 0.000 0.869 17 D CB 0.584 41.495 40.800 0.185 0.000 1.160 17 D HN 0.488 nan 8.370 nan 0.000 0.484 18 G N 2.266 111.131 108.800 0.108 0.000 2.184 18 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 18 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 18 G C 0.341 175.239 174.900 -0.003 0.000 0.975 18 G CA -0.242 44.896 45.100 0.064 0.000 0.642 18 G HN 0.476 nan 8.290 nan 0.000 0.536 19 I N 1.399 121.970 120.570 0.002 0.000 2.342 19 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 19 I C 0.248 176.250 176.117 -0.191 0.000 1.010 19 I CA -0.862 60.388 61.300 -0.083 0.000 1.308 19 I CB 1.221 39.219 38.000 -0.003 0.000 1.400 19 I HN 0.062 nan 8.210 nan 0.000 0.488 20 E N 6.568 126.576 120.200 -0.319 0.000 2.212 20 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 20 E C -0.504 175.945 176.600 -0.251 0.000 0.956 20 E CA -0.763 55.450 56.400 -0.313 0.000 0.825 20 E CB 2.239 31.698 29.700 -0.402 0.000 1.167 20 E HN 0.402 nan 8.360 nan 0.000 0.400 21 R N 0.028 120.385 120.500 -0.238 0.000 2.628 21 R HA 0.470 4.810 4.340 -0.000 0.000 0.288 21 R C 0.352 176.553 176.300 -0.164 0.000 0.980 21 R CA -0.459 55.456 56.100 -0.308 0.000 0.891 21 R CB 1.731 31.518 30.300 -0.855 0.000 1.188 21 R HN 0.583 nan 8.270 nan 0.000 0.450 22 A N 2.183 124.974 122.820 -0.049 0.000 2.066 22 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 22 A C 0.642 178.242 177.584 0.027 0.000 1.157 22 A CA 0.892 52.939 52.037 0.016 0.000 0.670 22 A CB -0.475 18.543 19.000 0.031 0.000 0.804 22 A HN 0.745 nan 8.150 nan 0.000 0.453 23 H N -0.943 118.146 119.070 0.032 0.000 2.615 23 H HA 0.602 5.158 4.556 -0.000 0.000 0.346 23 H C -0.276 175.149 175.328 0.161 0.000 1.200 23 H CA 0.122 56.207 56.048 0.063 0.000 1.264 23 H CB 0.481 30.272 29.762 0.047 0.000 1.699 23 H HN 0.126 nan 8.280 nan 0.000 0.567 24 T N -3.446 111.269 114.554 0.269 0.000 2.948 24 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 24 T C 1.382 176.195 174.700 0.189 0.000 1.019 24 T CA -0.382 61.852 62.100 0.223 0.000 1.013 24 T CB 1.488 70.408 68.868 0.086 0.000 1.117 24 T HN 0.743 nan 8.240 nan 0.000 0.533 25 A N 0.333 123.004 122.820 -0.249 0.000 1.933 25 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 25 A C 2.556 180.027 177.584 -0.188 0.000 1.175 25 A CA 2.138 53.830 52.037 -0.575 0.000 0.628 25 A CB -1.806 16.712 19.000 -0.804 0.000 0.814 25 A HN 1.169 nan 8.150 nan 0.000 0.444 26 E N 0.367 120.506 120.200 -0.102 0.000 2.110 26 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 26 E C 1.620 178.217 176.600 -0.005 0.000 0.988 26 E CA 1.574 57.947 56.400 -0.045 0.000 0.804 26 E CB -0.919 28.763 29.700 -0.029 0.000 0.745 26 E HN 0.677 nan 8.360 nan 0.000 0.458 27 D N 0.230 120.652 120.400 0.037 0.000 2.123 27 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 27 D C 2.139 178.459 176.300 0.034 0.000 0.992 27 D CA 1.714 55.742 54.000 0.047 0.000 0.833 27 D CB -0.395 40.463 40.800 0.098 0.000 0.954 27 D HN 0.360 nan 8.370 nan 0.000 0.455 28 V N 1.387 121.342 119.914 0.067 0.000 2.295 28 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 28 V C 2.824 178.932 176.094 0.024 0.000 1.049 28 V CA 2.757 65.090 62.300 0.054 0.000 1.024 28 V CB -0.963 30.921 31.823 0.101 0.000 0.648 28 V HN 0.336 nan 8.190 nan 0.000 0.447 29 K N 0.123 120.524 120.400 0.001 0.000 2.026 29 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 29 K C 2.206 178.808 176.600 0.005 0.000 1.048 29 K CA 1.875 58.161 56.287 -0.003 0.000 0.929 29 K CB -0.780 31.708 32.500 -0.021 0.000 0.713 29 K HN 0.505 nan 8.250 nan 0.000 0.439 30 R N -0.541 119.960 120.500 0.002 0.000 2.120 30 R HA 0.091 4.431 4.340 -0.000 0.000 0.234 30 R C 2.048 178.352 176.300 0.007 0.000 1.123 30 R CA 1.428 57.529 56.100 0.002 0.000 0.975 30 R CB -0.260 30.038 30.300 -0.003 0.000 0.866 30 R HN 0.420 nan 8.270 nan 0.000 0.446 31 L N -0.806 120.425 121.223 0.012 0.000 2.640 31 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 31 L C 2.016 178.919 176.870 0.056 0.000 1.123 31 L CA 0.033 54.887 54.840 0.023 0.000 0.900 31 L CB 0.128 42.188 42.059 0.001 0.000 1.146 31 L HN 0.032 nan 8.230 nan 0.000 0.484 32 R N 0.520 121.049 120.500 0.048 0.000 2.280 32 R HA 0.212 4.552 4.340 -0.000 0.000 0.195 32 R C 0.814 177.146 176.300 0.054 0.000 0.935 32 R CA 0.635 56.771 56.100 0.059 0.000 1.033 32 R CB 0.373 30.702 30.300 0.048 0.000 0.964 32 R HN 0.252 nan 8.270 nan 0.000 0.489 33 G N -0.521 108.304 108.800 0.041 0.000 2.828 33 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.463 33 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.463 33 G C 0.173 175.088 174.900 0.025 0.000 1.394 33 G CA -0.064 45.056 45.100 0.033 0.000 0.862 33 G HN 0.332 nan 8.290 nan 0.000 0.540 34 S N -1.758 113.954 115.700 0.019 0.000 2.540 34 S HA 0.495 4.965 4.470 -0.000 0.000 0.218 34 S C 0.881 175.487 174.600 0.010 0.000 0.977 34 S CA 1.200 59.407 58.200 0.012 0.000 0.918 34 S CB 0.059 63.264 63.200 0.009 0.000 0.806 34 S HN 2.216 nan 8.310 nan 0.000 0.496 35 V N -0.972 118.949 119.914 0.011 0.000 2.769 35 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 35 V C -0.699 175.396 176.094 0.001 0.000 1.061 35 V CA -1.118 61.183 62.300 0.002 0.000 0.931 35 V CB 1.718 33.539 31.823 -0.002 0.000 1.010 35 V HN 0.284 nan 8.190 nan 0.000 0.433 36 E N 2.996 123.189 120.200 -0.012 0.000 2.130 36 E HA 0.539 4.889 4.350 -0.000 0.000 0.284 36 E C -1.057 175.502 176.600 -0.068 0.000 1.018 36 E CA -0.508 55.878 56.400 -0.023 0.000 0.817 36 E CB 0.953 30.641 29.700 -0.020 0.000 1.078 36 E HN 0.756 nan 8.360 nan 0.000 0.396 37 I N 4.868 125.375 120.570 -0.105 0.000 2.404 37 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 37 I C -0.090 175.724 176.117 -0.504 0.000 0.992 37 I CA -1.098 60.045 61.300 -0.261 0.000 1.149 37 I CB 1.410 39.267 38.000 -0.237 0.000 1.315 37 I HN 0.286 nan 8.210 nan 0.000 0.446 38 K N 5.519 125.620 120.400 -0.499 0.000 2.143 38 K HA 0.383 4.703 4.320 -0.000 0.000 0.272 38 K C -1.141 175.047 176.600 -0.687 0.000 1.001 38 K CA -0.472 55.546 56.287 -0.447 0.000 0.915 38 K CB 0.980 33.357 32.500 -0.204 0.000 1.047 38 K HN 0.342 nan 8.250 nan 0.000 0.458 39 Y N 0.756 121.051 120.300 -0.008 0.000 2.837 39 Y HA 0.159 4.709 4.550 -0.000 0.000 0.356 39 Y C 1.291 177.180 175.900 -0.018 0.000 1.035 39 Y CA -0.401 57.692 58.100 -0.011 0.000 1.165 39 Y CB 0.907 39.365 38.460 -0.004 0.000 1.147 39 Y HN 0.520 nan 8.280 nan 0.000 0.628 40 S N 0.797 116.514 115.700 0.027 0.000 2.348 40 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 40 S C 2.020 176.608 174.600 -0.020 0.000 1.033 40 S CA 1.359 59.549 58.200 -0.016 0.000 1.010 40 S CB -0.138 63.023 63.200 -0.064 0.000 0.891 40 S HN 0.660 nan 8.310 nan 0.000 0.442 41 L N 1.041 122.249 121.223 -0.025 0.000 2.131 41 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 41 L C 2.781 179.670 176.870 0.031 0.000 1.092 41 L CA 1.065 55.884 54.840 -0.036 0.000 0.759 41 L CB -0.745 41.304 42.059 -0.016 0.000 0.903 41 L HN 0.332 nan 8.230 nan 0.000 0.435 42 A N 0.041 122.902 122.820 0.069 0.000 1.902 42 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 42 A C 2.165 179.785 177.584 0.061 0.000 1.181 42 A CA 1.563 53.641 52.037 0.069 0.000 0.623 42 A CB -0.367 18.680 19.000 0.078 0.000 0.818 42 A HN 0.430 nan 8.150 nan 0.000 0.443 43 E N -0.599 119.641 120.200 0.067 0.000 2.031 43 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 43 E C 2.160 178.784 176.600 0.039 0.000 0.994 43 E CA 1.602 58.033 56.400 0.051 0.000 0.800 43 E CB -0.304 29.424 29.700 0.047 0.000 0.752 43 E HN 0.658 nan 8.360 nan 0.000 0.447 44 M N 0.327 119.941 119.600 0.024 0.000 2.080 44 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 44 M C 2.487 178.822 176.300 0.058 0.000 1.068 44 M CA 1.712 57.028 55.300 0.026 0.000 1.109 44 M CB -0.600 31.991 32.600 -0.016 0.000 1.342 44 M HN 0.214 nan 8.290 nan 0.000 0.405 45 G N 0.127 108.964 108.800 0.062 0.000 2.459 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 45 G C 1.641 176.589 174.900 0.079 0.000 1.183 45 G CA 1.185 46.334 45.100 0.082 0.000 0.776 45 G HN 0.552 nan 8.290 nan 0.000 0.552 46 A N 0.942 123.801 122.820 0.064 0.000 1.902 46 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 46 A C 2.296 179.944 177.584 0.107 0.000 1.181 46 A CA 1.984 54.062 52.037 0.068 0.000 0.623 46 A CB -0.418 18.601 19.000 0.031 0.000 0.818 46 A HN 0.361 nan 8.150 nan 0.000 0.443 47 N N -0.710 118.044 118.700 0.089 0.000 2.216 47 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 47 N C 1.821 177.434 175.510 0.173 0.000 1.017 47 N CA 1.276 54.396 53.050 0.118 0.000 0.861 47 N CB -0.405 38.125 38.487 0.072 0.000 0.986 47 N HN 0.622 nan 8.380 nan 0.000 0.428 48 R N 0.294 120.875 120.500 0.135 0.000 2.073 48 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 48 R C 1.990 178.380 176.300 0.149 0.000 1.120 48 R CA 0.682 56.860 56.100 0.130 0.000 0.967 48 R CB -0.270 30.096 30.300 0.110 0.000 0.862 48 R HN 0.077 nan 8.270 nan 0.000 0.436 49 L N 0.436 121.752 121.223 0.156 0.000 2.017 49 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 49 L C 1.973 178.974 176.870 0.219 0.000 1.073 49 L CA 1.805 56.734 54.840 0.149 0.000 0.745 49 L CB -0.883 41.236 42.059 0.101 0.000 0.894 49 L HN 0.368 nan 8.230 nan 0.000 0.432 50 W N 0.802 122.145 121.300 0.071 0.000 2.321 50 W HA -0.348 4.312 4.660 -0.000 0.000 0.306 50 W C 2.507 179.158 176.519 0.219 0.000 1.217 50 W CA 2.240 59.667 57.345 0.136 0.000 1.257 50 W CB -0.042 29.459 29.460 0.067 0.000 1.145 50 W HN 0.302 nan 8.180 nan 0.000 0.509 51 K N 0.263 120.797 120.400 0.222 0.000 2.001 51 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 51 K C 2.319 178.954 176.600 0.058 0.000 1.048 51 K CA 1.842 58.186 56.287 0.096 0.000 0.932 51 K CB -0.717 31.850 32.500 0.110 0.000 0.715 51 K HN 0.142 nan 8.250 nan 0.000 0.437 52 L N 1.496 122.762 121.223 0.072 0.000 2.013 52 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 52 L C 2.442 179.320 176.870 0.013 0.000 1.073 52 L CA 1.553 56.420 54.840 0.045 0.000 0.753 52 L CB -0.673 41.428 42.059 0.070 0.000 0.890 52 L HN 0.422 nan 8.230 nan 0.000 0.432 53 I N -3.860 116.705 120.570 -0.009 0.000 3.001 53 I HA -0.181 3.989 4.170 -0.000 0.000 0.268 53 I C 1.766 177.710 176.117 -0.288 0.000 1.267 53 I CA 1.263 62.507 61.300 -0.094 0.000 1.472 53 I CB -0.485 37.459 38.000 -0.094 0.000 1.089 53 I HN 0.228 nan 8.210 nan 0.000 0.468 54 H N 0.737 119.688 119.070 -0.199 0.000 2.595 54 H HA 0.214 4.770 4.556 -0.000 0.000 0.265 54 H C 1.514 176.768 175.328 -0.123 0.000 0.953 54 H CA 0.691 56.609 56.048 -0.216 0.000 1.197 54 H CB 0.501 30.058 29.762 -0.342 0.000 1.438 54 H HN 0.446 nan 8.280 nan 0.000 0.531 55 E N -0.162 120.040 120.200 0.004 0.000 2.399 55 E HA 0.035 4.385 4.350 -0.000 0.000 0.205 55 E C 0.074 176.657 176.600 -0.028 0.000 0.906 55 E CA 0.017 56.413 56.400 -0.007 0.000 0.998 55 E CB 0.850 30.549 29.700 -0.002 0.000 1.002 55 E HN 0.288 nan 8.360 nan 0.000 0.501 56 E N 1.458 121.634 120.200 -0.041 0.000 2.349 56 E HA 0.011 4.361 4.350 -0.000 0.000 0.265 56 E C 0.292 176.854 176.600 -0.063 0.000 1.064 56 E CA -0.024 56.329 56.400 -0.078 0.000 0.886 56 E CB 0.782 30.418 29.700 -0.107 0.000 1.036 56 E HN 0.045 nan 8.360 nan 0.000 0.413 57 D N 0.699 121.041 120.400 -0.097 0.000 2.149 57 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 57 D C 0.572 176.979 176.300 0.178 0.000 0.990 57 D CA 1.422 55.433 54.000 0.019 0.000 0.839 57 D CB -0.048 40.770 40.800 0.030 0.000 0.948 57 D HN 0.366 nan 8.370 nan 0.000 0.460 58 F N -3.114 116.838 119.950 0.004 0.000 2.744 58 F HA 0.443 4.970 4.527 -0.000 0.000 0.311 58 F C -1.542 174.278 175.800 0.034 0.000 1.144 58 F CA -1.433 56.580 58.000 0.022 0.000 0.938 58 F CB 1.038 40.044 39.000 0.011 0.000 1.292 58 F HN -0.395 nan 8.300 nan 0.000 0.444 59 V N 3.403 123.443 119.914 0.209 0.000 2.347 59 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 59 V C -0.937 175.255 176.094 0.164 0.000 1.021 59 V CA -0.642 61.751 62.300 0.156 0.000 0.847 59 V CB 1.202 33.199 31.823 0.291 0.000 0.990 59 V HN 0.807 nan 8.190 nan 0.000 0.444 60 N N 4.168 122.943 118.700 0.125 0.000 2.399 60 N HA 0.833 5.573 4.740 -0.000 0.000 0.295 60 N C -0.660 174.859 175.510 0.015 0.000 1.048 60 N CA -0.529 52.562 53.050 0.068 0.000 0.886 60 N CB 2.440 41.057 38.487 0.216 0.000 1.185 60 N HN 0.681 nan 8.380 nan 0.000 0.487 61 A N 1.355 124.143 122.820 -0.053 0.000 2.532 61 A HA 0.793 5.113 4.320 -0.000 0.000 0.290 61 A C -1.284 176.351 177.584 0.085 0.000 1.143 61 A CA -0.796 51.281 52.037 0.066 0.000 0.728 61 A CB 1.263 20.379 19.000 0.193 0.000 1.317 61 A HN 0.592 nan 8.150 nan 0.000 0.414 62 L N 0.618 121.933 121.223 0.154 0.000 2.370 62 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 62 L C 0.749 177.783 176.870 0.273 0.000 1.002 62 L CA -1.021 53.916 54.840 0.163 0.000 0.818 62 L CB 2.183 44.307 42.059 0.110 0.000 1.325 62 L HN 0.925 nan 8.230 nan 0.000 0.418 63 G N 1.492 110.493 108.800 0.336 0.000 2.334 63 G HA2 0.437 4.397 3.960 -0.000 0.000 0.261 63 G HA3 0.437 4.397 3.960 -0.000 0.000 0.261 63 G C -0.152 174.885 174.900 0.228 0.000 1.257 63 G CA -0.104 45.223 45.100 0.379 0.000 0.935 63 G HN 0.683 nan 8.290 nan 0.000 0.480 64 A N 2.818 125.741 122.820 0.172 0.000 2.276 64 A HA 0.547 4.867 4.320 -0.000 0.000 0.316 64 A C 0.833 178.486 177.584 0.115 0.000 1.229 64 A CA -0.721 51.395 52.037 0.132 0.000 0.851 64 A CB 0.856 19.922 19.000 0.110 0.000 1.165 64 A HN 1.224 nan 8.150 nan 0.000 0.513 65 L N 1.538 122.833 121.223 0.121 0.000 2.640 65 L HA 0.404 4.744 4.340 -0.000 0.000 0.230 65 L C 0.513 177.427 176.870 0.073 0.000 1.123 65 L CA 0.510 55.414 54.840 0.107 0.000 0.900 65 L CB -0.806 41.340 42.059 0.147 0.000 1.146 65 L HN 0.595 nan 8.230 nan 0.000 0.484 66 S N -2.398 113.342 115.700 0.067 0.000 2.570 66 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 66 S C 0.775 175.404 174.600 0.047 0.000 1.149 66 S CA -0.281 57.947 58.200 0.047 0.000 0.837 66 S CB 0.910 64.134 63.200 0.041 0.000 1.124 66 S HN 0.111 nan 8.310 nan 0.000 0.465 67 G N 1.282 110.102 108.800 0.033 0.000 2.440 67 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 67 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 67 G C 1.057 175.973 174.900 0.026 0.000 1.154 67 G CA 0.986 46.103 45.100 0.027 0.000 0.767 67 G HN 0.834 nan 8.290 nan 0.000 0.552 68 N N -0.066 118.647 118.700 0.022 0.000 2.104 68 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 68 N C 2.386 177.931 175.510 0.059 0.000 1.024 68 N CA 0.950 54.016 53.050 0.027 0.000 0.853 68 N CB -0.122 38.379 38.487 0.024 0.000 1.008 68 N HN 0.409 nan 8.380 nan 0.000 0.424 69 Q N 0.493 120.334 119.800 0.068 0.000 2.050 69 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 69 Q C 2.244 178.304 176.000 0.100 0.000 0.980 69 Q CA 1.382 57.237 55.803 0.088 0.000 0.840 69 Q CB -0.123 28.669 28.738 0.090 0.000 0.898 69 Q HN 0.396 nan 8.270 nan 0.000 0.424 70 A N 1.022 123.899 122.820 0.095 0.000 1.902 70 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 70 A C 2.032 179.697 177.584 0.135 0.000 1.181 70 A CA 1.610 53.712 52.037 0.109 0.000 0.623 70 A CB -0.598 18.459 19.000 0.096 0.000 0.818 70 A HN 0.456 nan 8.150 nan 0.000 0.443 71 M N -1.068 118.607 119.600 0.125 0.000 2.117 71 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 71 M C 1.996 178.444 176.300 0.246 0.000 1.065 71 M CA 1.796 57.205 55.300 0.183 0.000 1.114 71 M CB -0.181 32.441 32.600 0.037 0.000 1.361 71 M HN 0.323 nan 8.290 nan 0.000 0.408 72 Q N 0.018 119.918 119.800 0.167 0.000 2.167 72 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 72 Q C 1.948 178.032 176.000 0.141 0.000 0.970 72 Q CA 1.582 57.486 55.803 0.168 0.000 0.855 72 Q CB -0.537 28.298 28.738 0.162 0.000 0.911 72 Q HN 0.657 nan 8.270 nan 0.000 0.438 73 M N -0.443 119.232 119.600 0.125 0.000 2.117 73 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 73 M C 2.154 178.496 176.300 0.070 0.000 1.065 73 M CA 1.129 56.486 55.300 0.096 0.000 1.114 73 M CB -0.215 32.447 32.600 0.103 0.000 1.361 73 M HN -0.040 nan 8.290 nan 0.000 0.408 74 V N -0.142 119.824 119.914 0.086 0.000 2.379 74 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 74 V C 2.340 178.352 176.094 -0.137 0.000 1.044 74 V CA 1.651 63.937 62.300 -0.023 0.000 1.036 74 V CB -0.807 31.017 31.823 0.003 0.000 0.664 74 V HN 0.449 nan 8.190 nan 0.000 0.453 75 R N 0.493 120.988 120.500 -0.008 0.000 2.096 75 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 75 R C 2.141 178.432 176.300 -0.016 0.000 1.127 75 R CA 1.598 57.685 56.100 -0.022 0.000 0.968 75 R CB -0.368 30.046 30.300 0.191 0.000 0.861 75 R HN 0.494 nan 8.270 nan 0.000 0.440 76 A N -0.637 122.200 122.820 0.028 0.000 2.168 76 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 76 A C 1.362 178.940 177.584 -0.011 0.000 1.152 76 A CA 1.129 53.182 52.037 0.026 0.000 0.716 76 A CB -0.149 18.879 19.000 0.048 0.000 0.794 76 A HN 0.608 nan 8.150 nan 0.000 0.465 77 G N -1.873 106.901 108.800 -0.044 0.000 2.168 77 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.197 77 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.197 77 G C 0.049 174.922 174.900 -0.045 0.000 0.997 77 G CA -0.023 45.039 45.100 -0.063 0.000 0.658 77 G HN 0.368 nan 8.290 nan 0.000 0.513 78 L N -0.274 120.938 121.223 -0.018 0.000 2.452 78 L HA 0.438 4.778 4.340 -0.000 0.000 0.267 78 L C 1.569 178.443 176.870 0.006 0.000 1.188 78 L CA 0.006 54.849 54.840 0.006 0.000 0.821 78 L CB 0.733 42.816 42.059 0.039 0.000 1.102 78 L HN 0.063 nan 8.230 nan 0.000 0.470 79 K N 0.983 121.402 120.400 0.031 0.000 2.358 79 K HA 0.417 4.737 4.320 -0.000 0.000 0.200 79 K C -0.230 176.429 176.600 0.099 0.000 1.030 79 K CA -0.066 56.245 56.287 0.041 0.000 1.097 79 K CB 0.992 33.506 32.500 0.023 0.000 0.862 79 K HN 0.691 nan 8.250 nan 0.000 0.534 80 A N 0.781 123.687 122.820 0.143 0.000 2.609 80 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 80 A C -1.646 176.070 177.584 0.220 0.000 1.096 80 A CA -0.731 51.433 52.037 0.211 0.000 0.684 80 A CB 1.137 20.350 19.000 0.355 0.000 1.282 80 A HN 0.085 nan 8.150 nan 0.000 0.412 81 I N 0.650 121.359 120.570 0.231 0.000 2.545 81 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 81 I C -1.227 175.060 176.117 0.284 0.000 1.040 81 I CA -0.567 60.865 61.300 0.219 0.000 1.068 81 I CB 2.052 40.140 38.000 0.147 0.000 1.251 81 I HN 0.721 nan 8.210 nan 0.000 0.424 82 Y N 6.766 127.173 120.300 0.178 0.000 2.330 82 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 82 Y C -1.153 174.815 175.900 0.114 0.000 1.036 82 Y CA -0.768 57.425 58.100 0.156 0.000 1.125 82 Y CB 1.380 39.942 38.460 0.170 0.000 1.194 82 Y HN 0.457 nan 8.280 nan 0.000 0.469 83 L N 6.705 127.550 121.223 -0.630 0.000 2.295 83 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 83 L C -0.506 175.915 176.870 -0.749 0.000 1.018 83 L CA -0.344 54.212 54.840 -0.473 0.000 0.841 83 L CB 0.675 42.582 42.059 -0.253 0.000 1.218 83 L HN 0.714 nan 8.230 nan 0.000 0.424 84 S N 2.695 118.156 115.700 -0.400 0.000 2.489 84 S HA 0.321 4.791 4.470 -0.000 0.000 0.277 84 S C 1.281 175.976 174.600 0.159 0.000 1.230 84 S CA 0.032 58.231 58.200 -0.001 0.000 1.053 84 S CB 1.526 64.936 63.200 0.349 0.000 0.955 84 S HN 0.839 nan 8.310 nan 0.000 0.488 85 G N 3.889 112.843 108.800 0.257 0.000 2.422 85 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 85 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 85 G C 1.045 176.177 174.900 0.386 0.000 1.140 85 G CA 0.285 45.590 45.100 0.343 0.000 0.775 85 G HN 0.869 nan 8.290 nan 0.000 0.545 86 W N 1.216 122.645 121.300 0.216 0.000 2.335 86 W HA -0.141 4.519 4.660 -0.000 0.000 0.311 86 W C 2.931 179.504 176.519 0.090 0.000 1.213 86 W CA 1.735 59.169 57.345 0.148 0.000 1.274 86 W CB 0.084 29.617 29.460 0.121 0.000 1.148 86 W HN 0.246 nan 8.180 nan 0.000 0.498 87 Q N -0.468 119.678 119.800 0.576 0.000 2.079 87 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 87 Q C 2.089 178.197 176.000 0.181 0.000 0.974 87 Q CA 1.946 58.007 55.803 0.429 0.000 0.840 87 Q CB -0.714 28.239 28.738 0.358 0.000 0.898 87 Q HN 0.225 nan 8.270 nan 0.000 0.430 88 V N 1.379 121.337 119.914 0.073 0.000 2.282 88 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 88 V C 2.367 178.340 176.094 -0.201 0.000 1.057 88 V CA 2.018 64.231 62.300 -0.145 0.000 1.032 88 V CB -1.096 30.521 31.823 -0.342 0.000 0.645 88 V HN 0.428 nan 8.190 nan 0.000 0.447 89 A N -0.149 122.621 122.820 -0.083 0.000 1.883 89 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 89 A C 2.411 179.993 177.584 -0.003 0.000 1.186 89 A CA 2.424 54.513 52.037 0.086 0.000 0.624 89 A CB -0.848 18.216 19.000 0.108 0.000 0.822 89 A HN 0.618 nan 8.150 nan 0.000 0.444 90 A N -1.864 120.899 122.820 -0.096 0.000 1.930 90 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 90 A C 1.592 179.209 177.584 0.054 0.000 1.175 90 A CA 2.152 54.153 52.037 -0.061 0.000 0.627 90 A CB -0.145 18.862 19.000 0.011 0.000 0.815 90 A HN 0.446 nan 8.150 nan 0.000 0.443 91 D N -4.031 116.411 120.400 0.069 0.000 2.619 91 D HA 0.348 4.988 4.640 -0.000 0.000 0.300 91 D C -0.231 176.086 176.300 0.028 0.000 1.502 91 D CA 0.693 54.735 54.000 0.069 0.000 0.865 91 D CB 0.495 41.383 40.800 0.147 0.000 1.343 91 D HN 0.315 nan 8.370 nan 0.000 0.447 92 A N 1.037 123.850 122.820 -0.013 0.000 3.367 92 A HA 0.415 4.735 4.320 -0.000 0.000 0.208 92 A C -0.565 176.953 177.584 -0.111 0.000 1.043 92 A CA -0.678 51.337 52.037 -0.038 0.000 1.079 92 A CB -0.681 18.316 19.000 -0.005 0.000 1.314 92 A HN 0.200 nan 8.150 nan 0.000 0.668 93 N N -1.697 116.936 118.700 -0.111 0.000 2.469 93 N HA 0.534 5.274 4.740 -0.000 0.000 0.286 93 N C 0.525 176.003 175.510 -0.053 0.000 1.275 93 N CA 0.005 52.967 53.050 -0.147 0.000 0.790 93 N CB 0.759 39.125 38.487 -0.201 0.000 1.446 93 N HN -0.027 nan 8.380 nan 0.000 0.501 94 T N -4.329 110.210 114.554 -0.025 0.000 3.148 94 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 94 T C 1.157 175.881 174.700 0.041 0.000 1.134 94 T CA 0.293 62.394 62.100 0.002 0.000 1.051 94 T CB -0.359 68.505 68.868 -0.006 0.000 0.959 94 T HN 0.653 nan 8.240 nan 0.000 0.525 95 A N 0.845 123.718 122.820 0.087 0.000 2.308 95 A HA 0.586 4.906 4.320 -0.000 0.000 0.217 95 A C 1.269 178.861 177.584 0.014 0.000 1.216 95 A CA 0.062 52.156 52.037 0.095 0.000 0.864 95 A CB -0.324 18.821 19.000 0.242 0.000 0.902 95 A HN 0.382 nan 8.150 nan 0.000 0.499 96 S N -1.603 114.088 115.700 -0.015 0.000 3.682 96 S HA -0.086 4.384 4.470 -0.000 0.000 0.354 96 S C 0.143 174.682 174.600 -0.102 0.000 1.034 96 S CA 0.628 58.799 58.200 -0.047 0.000 1.084 96 S CB -1.839 61.342 63.200 -0.032 0.000 0.903 96 S HN 1.831 nan 8.310 nan 0.000 0.470 97 A N 0.357 123.072 122.820 -0.175 0.000 2.527 97 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 97 A C -0.449 176.908 177.584 -0.379 0.000 1.117 97 A CA -0.680 51.147 52.037 -0.350 0.000 0.723 97 A CB 1.325 19.938 19.000 -0.644 0.000 1.313 97 A HN 0.528 nan 8.150 nan 0.000 0.411 98 M N 1.660 121.044 119.600 -0.361 0.000 2.113 98 M HA 0.641 5.120 4.480 -0.000 0.000 0.352 98 M C -2.020 174.106 176.300 -0.291 0.000 1.170 98 M CA -0.026 55.139 55.300 -0.225 0.000 1.053 98 M CB 0.307 32.849 32.600 -0.097 0.000 1.601 98 M HN 0.640 nan 8.290 nan 0.000 0.459 99 Y N 5.276 125.537 120.300 -0.064 0.000 2.536 99 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 99 Y C -2.232 173.541 175.900 -0.211 0.000 1.000 99 Y CA -2.344 55.706 58.100 -0.083 0.000 1.051 99 Y CB 1.157 39.610 38.460 -0.013 0.000 1.259 99 Y HN 0.559 nan 8.280 nan 0.000 0.468 100 P HA 0.029 nan 4.420 nan 0.000 0.274 100 P C -0.635 176.514 177.300 -0.252 0.000 1.256 100 P CA -0.214 62.764 63.100 -0.204 0.000 0.795 100 P CB 0.978 32.625 31.700 -0.088 0.000 1.038 101 D N 0.310 120.493 120.400 -0.362 0.000 2.558 101 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 101 D C -0.072 176.152 176.300 -0.127 0.000 1.143 101 D CA 0.260 54.103 54.000 -0.263 0.000 1.010 101 D CB -0.525 40.106 40.800 -0.281 0.000 1.068 101 D HN 0.196 nan 8.370 nan 0.000 0.511 102 Q N 0.908 120.613 119.800 -0.158 0.000 2.074 102 Q HA 0.156 4.496 4.340 -0.000 0.000 0.265 102 Q C -0.274 175.565 176.000 -0.268 0.000 0.855 102 Q CA -0.375 55.321 55.803 -0.179 0.000 1.083 102 Q CB 0.613 29.262 28.738 -0.148 0.000 1.260 102 Q HN 0.192 nan 8.270 nan 0.000 0.427 103 S N 0.768 116.258 115.700 -0.351 0.000 3.477 103 S HA -0.193 4.277 4.470 -0.000 0.000 0.371 103 S C 0.744 175.076 174.600 -0.446 0.000 0.965 103 S CA 0.486 58.357 58.200 -0.549 0.000 1.239 103 S CB -1.098 61.685 63.200 -0.696 0.000 0.918 103 S HN 0.537 nan 8.310 nan 0.000 0.498 104 L N -0.742 120.191 121.223 -0.483 0.000 2.416 104 L HA 0.158 4.498 4.340 -0.000 0.000 0.216 104 L C 1.201 177.773 176.870 -0.497 0.000 1.098 104 L CA 0.287 54.780 54.840 -0.579 0.000 0.840 104 L CB -0.060 41.416 42.059 -0.970 0.000 0.981 104 L HN 0.699 nan 8.230 nan 0.000 0.462 105 Y N -0.578 119.607 120.300 -0.190 0.000 2.295 105 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 105 Y C -2.438 173.502 175.900 0.067 0.000 1.311 105 Y CA -3.884 54.242 58.100 0.042 0.000 1.430 105 Y CB -1.406 37.156 38.460 0.171 0.000 1.339 105 Y HN -0.198 nan 8.280 nan 0.000 0.552 106 P HA 0.197 nan 4.420 nan 0.000 0.275 106 P C 0.054 177.325 177.300 -0.049 0.000 1.228 106 P CA 0.096 63.244 63.100 0.080 0.000 0.786 106 P CB 1.253 32.987 31.700 0.057 0.000 0.927 107 A N 3.226 125.825 122.820 -0.369 0.000 2.076 107 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 107 A C 1.658 178.887 177.584 -0.591 0.000 1.160 107 A CA 1.756 53.219 52.037 -0.958 0.000 0.653 107 A CB -1.172 17.401 19.000 -0.711 0.000 0.801 107 A HN 0.710 nan 8.150 nan 0.000 0.455 108 N N 0.306 118.824 118.700 -0.302 0.000 2.463 108 N HA 0.130 4.870 4.740 -0.000 0.000 0.181 108 N C 1.369 176.760 175.510 -0.199 0.000 1.078 108 N CA 1.189 54.094 53.050 -0.242 0.000 0.902 108 N CB -0.576 37.818 38.487 -0.156 0.000 0.970 108 N HN 0.310 nan 8.380 nan 0.000 0.451 109 A N 0.730 123.475 122.820 -0.125 0.000 1.902 109 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 109 A C 2.336 179.829 177.584 -0.151 0.000 1.181 109 A CA 1.592 53.548 52.037 -0.136 0.000 0.623 109 A CB -1.374 17.485 19.000 -0.234 0.000 0.818 109 A HN 0.418 nan 8.150 nan 0.000 0.443 110 G N 0.064 108.791 108.800 -0.121 0.000 2.433 110 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 110 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 110 G C -0.299 174.587 174.900 -0.025 0.000 1.186 110 G CA 1.249 46.347 45.100 -0.003 0.000 0.779 110 G HN 0.499 nan 8.290 nan 0.000 0.543 111 P HA -0.015 nan 4.420 nan 0.000 0.217 111 P C 1.776 179.024 177.300 -0.087 0.000 1.150 111 P CA 0.927 63.834 63.100 -0.322 0.000 0.832 111 P CB 0.075 31.448 31.700 -0.546 0.000 0.787 112 E N -0.502 119.634 120.200 -0.108 0.000 2.085 112 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 112 E C 1.910 178.502 176.600 -0.014 0.000 0.994 112 E CA 0.975 57.342 56.400 -0.054 0.000 0.801 112 E CB -1.027 28.633 29.700 -0.065 0.000 0.743 112 E HN 0.179 nan 8.360 nan 0.000 0.453 113 L N 0.852 122.072 121.223 -0.006 0.000 2.093 113 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 113 L C 2.208 179.110 176.870 0.054 0.000 1.085 113 L CA 1.884 56.736 54.840 0.019 0.000 0.755 113 L CB -0.838 41.229 42.059 0.012 0.000 0.904 113 L HN 0.034 nan 8.230 nan 0.000 0.435 114 A N -0.412 122.469 122.820 0.102 0.000 1.917 114 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 114 A C 2.464 180.101 177.584 0.089 0.000 1.182 114 A CA 2.223 54.332 52.037 0.119 0.000 0.633 114 A CB -0.666 18.467 19.000 0.222 0.000 0.819 114 A HN 0.520 nan 8.150 nan 0.000 0.448 115 K N -0.548 119.894 120.400 0.070 0.000 2.026 115 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 115 K C 2.310 178.940 176.600 0.051 0.000 1.048 115 K CA 1.444 57.765 56.287 0.057 0.000 0.929 115 K CB -0.191 32.329 32.500 0.033 0.000 0.713 115 K HN 0.457 nan 8.250 nan 0.000 0.439 116 R N 0.418 120.940 120.500 0.037 0.000 2.083 116 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 116 R C 2.401 178.724 176.300 0.038 0.000 1.137 116 R CA 1.991 58.109 56.100 0.030 0.000 0.951 116 R CB -0.500 29.812 30.300 0.019 0.000 0.851 116 R HN 0.271 nan 8.270 nan 0.000 0.434 117 I N 1.134 121.734 120.570 0.050 0.000 2.127 117 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 117 I C 1.940 178.100 176.117 0.073 0.000 1.075 117 I CA 1.225 62.560 61.300 0.058 0.000 1.334 117 I CB -0.440 37.600 38.000 0.066 0.000 1.040 117 I HN 0.198 nan 8.210 nan 0.000 0.405 118 N N 0.903 119.664 118.700 0.103 0.000 2.223 118 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 118 N C 1.844 177.443 175.510 0.147 0.000 1.016 118 N CA 1.072 54.219 53.050 0.162 0.000 0.863 118 N CB -0.224 38.375 38.487 0.186 0.000 0.983 118 N HN 0.387 nan 8.380 nan 0.000 0.429 119 R N -0.199 120.354 120.500 0.089 0.000 2.115 119 R HA 0.030 4.370 4.340 -0.000 0.000 0.230 119 R C 1.761 178.063 176.300 0.003 0.000 1.111 119 R CA 1.057 57.193 56.100 0.059 0.000 0.976 119 R CB -0.650 29.677 30.300 0.045 0.000 0.870 119 R HN 0.183 nan 8.270 nan 0.000 0.445 120 T N 2.057 116.601 114.554 -0.015 0.000 2.812 120 T HA 0.008 4.358 4.350 -0.000 0.000 0.264 120 T C 2.012 176.614 174.700 -0.162 0.000 1.042 120 T CA 0.825 62.881 62.100 -0.074 0.000 1.140 120 T CB -0.086 68.753 68.868 -0.049 0.000 0.870 120 T HN 0.112 nan 8.240 nan 0.000 0.445 121 L N 0.884 122.030 121.223 -0.128 0.000 2.083 121 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 121 L C 2.867 179.476 176.870 -0.435 0.000 1.083 121 L CA 1.304 55.985 54.840 -0.265 0.000 0.752 121 L CB -0.554 41.398 42.059 -0.178 0.000 0.899 121 L HN 0.317 nan 8.230 nan 0.000 0.433 122 Q N 0.296 120.000 119.800 -0.160 0.000 2.084 122 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 122 Q C 2.323 178.205 176.000 -0.197 0.000 0.978 122 Q CA 1.698 57.504 55.803 0.005 0.000 0.844 122 Q CB 0.050 28.895 28.738 0.178 0.000 0.898 122 Q HN 0.185 nan 8.270 nan 0.000 0.426 123 R N 0.226 120.579 120.500 -0.245 0.000 2.073 123 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 123 R C 2.038 178.046 176.300 -0.487 0.000 1.134 123 R CA 1.701 57.598 56.100 -0.339 0.000 0.952 123 R CB -0.838 29.330 30.300 -0.220 0.000 0.850 123 R HN 0.372 nan 8.270 nan 0.000 0.433 124 A N 0.268 122.709 122.820 -0.632 0.000 1.892 124 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 124 A C 1.999 178.956 177.584 -1.045 0.000 1.188 124 A CA 2.167 53.596 52.037 -1.013 0.000 0.631 124 A CB -1.029 16.903 19.000 -1.780 0.000 0.822 124 A HN 0.579 nan 8.150 nan 0.000 0.447 125 D N -1.152 118.698 120.400 -0.916 0.000 2.144 125 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 125 D C 2.109 178.289 176.300 -0.201 0.000 0.984 125 D CA 1.621 55.393 54.000 -0.381 0.000 0.834 125 D CB -0.141 40.603 40.800 -0.092 0.000 0.955 125 D HN 0.610 nan 8.370 nan 0.000 0.465 126 Q N -0.415 119.201 119.800 -0.306 0.000 2.124 126 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 126 Q C 2.340 178.170 176.000 -0.283 0.000 0.977 126 Q CA 1.076 56.668 55.803 -0.351 0.000 0.850 126 Q CB 0.005 28.278 28.738 -0.775 0.000 0.901 126 Q HN 0.456 nan 8.270 nan 0.000 0.429 127 I N 0.569 120.939 120.570 -0.334 0.000 2.202 127 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 127 I C 2.077 178.175 176.117 -0.032 0.000 1.091 127 I CA 1.271 62.489 61.300 -0.138 0.000 1.368 127 I CB -0.186 37.709 38.000 -0.177 0.000 1.058 127 I HN 0.207 nan 8.210 nan 0.000 0.410 128 E N 0.156 120.328 120.200 -0.047 0.000 2.106 128 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 128 E C 2.161 178.803 176.600 0.069 0.000 0.984 128 E CA 1.698 58.130 56.400 0.054 0.000 0.806 128 E CB -0.126 29.675 29.700 0.168 0.000 0.750 128 E HN 0.461 nan 8.360 nan 0.000 0.458 129 T N 1.010 115.601 114.554 0.061 0.000 2.746 129 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 129 T C 1.992 176.736 174.700 0.073 0.000 1.039 129 T CA 1.238 63.382 62.100 0.074 0.000 1.142 129 T CB -0.170 68.743 68.868 0.076 0.000 0.866 129 T HN 0.228 nan 8.240 nan 0.000 0.444 130 A N 1.367 124.243 122.820 0.094 0.000 2.015 130 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 130 A C 2.096 179.715 177.584 0.058 0.000 1.163 130 A CA 1.263 53.358 52.037 0.096 0.000 0.646 130 A CB -0.425 18.679 19.000 0.175 0.000 0.806 130 A HN 0.550 nan 8.150 nan 0.000 0.448 131 E N -1.530 118.704 120.200 0.057 0.000 2.347 131 E HA 0.151 4.501 4.350 -0.000 0.000 0.196 131 E C 1.323 177.945 176.600 0.038 0.000 1.008 131 E CA 0.348 56.773 56.400 0.043 0.000 0.852 131 E CB -0.173 29.553 29.700 0.043 0.000 0.783 131 E HN 0.740 nan 8.360 nan 0.000 0.505 132 G N 1.541 110.367 108.800 0.043 0.000 2.162 132 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 132 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 132 G C 0.778 175.700 174.900 0.037 0.000 0.976 132 G CA 0.599 45.721 45.100 0.037 0.000 0.655 132 G HN 0.127 nan 8.290 nan 0.000 0.533 133 K N 0.795 121.220 120.400 0.041 0.000 2.437 133 K HA 0.462 4.782 4.320 -0.000 0.000 0.205 133 K C 1.326 177.952 176.600 0.042 0.000 1.026 133 K CA 0.488 56.798 56.287 0.038 0.000 1.153 133 K CB 0.299 32.821 32.500 0.037 0.000 0.863 133 K HN 1.675 nan 8.250 nan 0.000 0.502 134 G N 1.449 110.280 108.800 0.051 0.000 2.795 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.664 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.664 134 G C -0.570 174.375 174.900 0.074 0.000 1.381 134 G CA -0.879 44.254 45.100 0.055 0.000 0.853 134 G HN 0.146 nan 8.290 nan 0.000 0.545 135 L N 0.154 121.420 121.223 0.072 0.000 2.399 135 L HA 0.526 4.866 4.340 -0.000 0.000 0.266 135 L C 1.865 178.754 176.870 0.031 0.000 1.114 135 L CA -0.048 54.848 54.840 0.094 0.000 0.804 135 L CB 1.648 43.747 42.059 0.067 0.000 1.146 135 L HN 0.957 nan 8.230 nan 0.000 0.451 136 S N 0.073 115.796 115.700 0.038 0.000 2.575 136 S HA 0.225 4.695 4.470 -0.000 0.000 0.215 136 S C 0.133 174.638 174.600 -0.160 0.000 0.966 136 S CA -0.229 57.959 58.200 -0.020 0.000 0.911 136 S CB -0.386 62.848 63.200 0.057 0.000 0.780 136 S HN 0.465 nan 8.310 nan 0.000 0.514 137 V N -2.879 116.856 119.914 -0.299 0.000 3.159 137 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 137 V C -0.002 175.913 176.094 -0.298 0.000 1.190 137 V CA -0.901 61.151 62.300 -0.413 0.000 1.037 137 V CB 1.183 32.487 31.823 -0.864 0.000 1.060 137 V HN -0.053 nan 8.190 nan 0.000 0.437 138 D N 0.726 120.991 120.400 -0.225 0.000 2.104 138 D HA 0.057 4.697 4.640 -0.000 0.000 0.194 138 D C 0.889 177.121 176.300 -0.113 0.000 0.994 138 D CA 2.476 56.399 54.000 -0.127 0.000 0.830 138 D CB 0.183 40.931 40.800 -0.087 0.000 0.959 138 D HN 0.882 nan 8.370 nan 0.000 0.452 139 T N -2.519 111.933 114.554 -0.170 0.000 2.889 139 T HA 0.240 4.590 4.350 -0.000 0.000 0.315 139 T C -0.723 173.808 174.700 -0.282 0.000 1.291 139 T CA -0.700 61.337 62.100 -0.104 0.000 1.028 139 T CB 0.268 69.179 68.868 0.072 0.000 1.235 139 T HN 0.008 nan 8.240 nan 0.000 0.491 140 W N 1.570 122.785 121.300 -0.141 0.000 2.584 140 W HA 0.267 4.927 4.660 -0.000 0.000 0.264 140 W C 0.451 176.710 176.519 -0.432 0.000 1.264 140 W CA -0.357 56.775 57.345 -0.356 0.000 1.306 140 W CB 0.103 29.224 29.460 -0.565 0.000 1.110 140 W HN 0.515 nan 8.180 nan 0.000 0.606 141 F N 1.217 121.284 119.950 0.194 0.000 2.640 141 F HA 0.384 4.911 4.527 -0.000 0.000 0.354 141 F C 0.911 176.768 175.800 0.094 0.000 1.213 141 F CA -1.130 56.952 58.000 0.138 0.000 1.314 141 F CB -1.104 37.964 39.000 0.113 0.000 1.679 141 F HN -0.286 nan 8.300 nan 0.000 0.622 142 A N 2.382 125.300 122.820 0.163 0.000 2.477 142 A HA 0.424 4.744 4.320 -0.000 0.000 0.246 142 A C -2.175 175.501 177.584 0.153 0.000 1.078 142 A CA -1.320 50.794 52.037 0.130 0.000 0.770 142 A CB -0.266 18.790 19.000 0.093 0.000 1.011 142 A HN 0.192 nan 8.150 nan 0.000 0.494 143 P HA 0.204 nan 4.420 nan 0.000 0.268 143 P C -0.707 176.648 177.300 0.092 0.000 1.205 143 P CA 0.382 63.547 63.100 0.108 0.000 0.771 143 P CB 0.330 32.082 31.700 0.086 0.000 0.858 144 I N 2.305 122.908 120.570 0.055 0.000 2.321 144 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 144 I C -0.050 176.021 176.117 -0.077 0.000 0.998 144 I CA -0.918 60.392 61.300 0.015 0.000 1.227 144 I CB 1.391 39.392 38.000 0.003 0.000 1.368 144 I HN -0.038 nan 8.210 nan 0.000 0.466 145 V N 6.276 126.142 119.914 -0.080 0.000 2.364 145 V HA 0.596 4.716 4.120 -0.000 0.000 0.272 145 V C 0.450 176.407 176.094 -0.228 0.000 1.036 145 V CA -0.326 61.866 62.300 -0.180 0.000 0.880 145 V CB 1.125 32.749 31.823 -0.331 0.000 0.991 145 V HN 0.844 nan 8.190 nan 0.000 0.460 146 A N 3.611 126.181 122.820 -0.416 0.000 2.355 146 A HA 0.646 4.966 4.320 -0.000 0.000 0.324 146 A C -0.537 176.584 177.584 -0.772 0.000 1.117 146 A CA -0.607 51.010 52.037 -0.700 0.000 0.785 146 A CB 1.181 19.412 19.000 -1.281 0.000 1.254 146 A HN 0.701 nan 8.150 nan 0.000 0.453 147 D N 2.060 122.054 120.400 -0.677 0.000 2.339 147 D HA 0.462 5.102 4.640 -0.000 0.000 0.241 147 D C 0.679 176.813 176.300 -0.277 0.000 1.183 147 D CA 0.457 53.985 54.000 -0.787 0.000 0.859 147 D CB 1.350 42.016 40.800 -0.224 0.000 1.067 147 D HN 0.476 nan 8.370 nan 0.000 0.484 148 A N 4.102 126.664 122.820 -0.431 0.000 2.387 148 A HA 0.172 4.492 4.320 -0.000 0.000 0.234 148 A C 1.029 178.585 177.584 -0.046 0.000 1.253 148 A CA 0.144 52.089 52.037 -0.153 0.000 0.894 148 A CB -0.210 18.323 19.000 -0.778 0.000 0.963 148 A HN 0.784 nan 8.150 nan 0.000 0.508 149 E N -1.628 118.538 120.200 -0.057 0.000 3.304 149 E HA -0.349 4.001 4.350 -0.000 0.000 0.365 149 E C 0.956 177.529 176.600 -0.045 0.000 1.512 149 E CA 1.093 57.467 56.400 -0.043 0.000 1.642 149 E CB -1.369 28.210 29.700 -0.201 0.000 1.738 149 E HN 0.851 nan 8.360 nan 0.000 0.483 150 A N 0.768 123.498 122.820 -0.150 0.000 2.507 150 A HA 0.520 4.840 4.320 -0.000 0.000 0.270 150 A C 1.297 178.931 177.584 0.083 0.000 1.318 150 A CA 1.316 53.329 52.037 -0.040 0.000 0.924 150 A CB 0.224 19.138 19.000 -0.143 0.000 1.061 150 A HN 1.176 nan 8.150 nan 0.000 0.516 151 G N -1.703 107.214 108.800 0.196 0.000 2.179 151 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 151 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 151 G C 0.465 175.586 174.900 0.369 0.000 0.977 151 G CA 0.058 45.401 45.100 0.405 0.000 0.641 151 G HN 1.012 nan 8.290 nan 0.000 0.533 152 F N -1.456 118.516 119.950 0.037 0.000 3.057 152 F HA -0.017 4.510 4.527 -0.000 0.000 0.287 152 F C 1.785 177.583 175.800 -0.004 0.000 0.834 152 F CA 2.351 60.339 58.000 -0.019 0.000 1.147 152 F CB -1.372 37.604 39.000 -0.040 0.000 1.245 152 F HN 1.759 nan 8.300 nan 0.000 0.509 153 G N -1.379 107.473 108.800 0.086 0.000 2.272 153 G HA2 0.439 4.399 3.960 -0.000 0.000 0.068 153 G HA3 0.439 4.399 3.960 -0.000 0.000 0.068 153 G C 0.266 175.200 174.900 0.055 0.000 1.073 153 G CA -0.011 45.127 45.100 0.062 0.000 1.154 153 G HN 0.804 nan 8.290 nan 0.000 0.429 154 G N 0.131 108.964 108.800 0.054 0.000 2.532 154 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 154 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 154 G C -1.093 173.828 174.900 0.036 0.000 1.349 154 G CA -0.056 45.064 45.100 0.034 0.000 1.038 154 G HN 0.406 nan 8.290 nan 0.000 0.518 155 P HA -0.093 nan 4.420 nan 0.000 0.216 155 P C 2.015 179.325 177.300 0.018 0.000 1.150 155 P CA 0.930 64.015 63.100 -0.026 0.000 0.843 155 P CB 0.103 31.762 31.700 -0.068 0.000 0.787 156 L N -0.822 120.411 121.223 0.016 0.000 2.141 156 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 156 L C 1.931 178.897 176.870 0.161 0.000 1.094 156 L CA 1.308 56.183 54.840 0.059 0.000 0.763 156 L CB -0.824 41.240 42.059 0.008 0.000 0.908 156 L HN 0.017 nan 8.230 nan 0.000 0.437 157 D N 0.351 120.827 120.400 0.128 0.000 2.144 157 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 157 D C 2.209 178.632 176.300 0.205 0.000 0.978 157 D CA 1.387 55.480 54.000 0.154 0.000 0.833 157 D CB 0.216 41.113 40.800 0.161 0.000 0.961 157 D HN 0.313 nan 8.370 nan 0.000 0.470 158 A N 1.002 123.945 122.820 0.206 0.000 1.873 158 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 158 A C 2.056 179.763 177.584 0.206 0.000 1.186 158 A CA 0.860 53.044 52.037 0.245 0.000 0.616 158 A CB -1.033 17.963 19.000 -0.007 0.000 0.823 158 A HN 0.216 nan 8.150 nan 0.000 0.442 159 F N 1.010 120.952 119.950 -0.015 0.000 2.120 159 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 159 F C 2.267 178.070 175.800 0.005 0.000 1.095 159 F CA 2.307 60.289 58.000 -0.030 0.000 1.249 159 F CB -0.022 38.945 39.000 -0.056 0.000 0.995 159 F HN 0.235 nan 8.300 nan 0.000 0.480 160 E N 0.261 120.505 120.200 0.074 0.000 2.072 160 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 160 E C 2.483 179.022 176.600 -0.102 0.000 0.982 160 E CA 1.255 57.612 56.400 -0.072 0.000 0.803 160 E CB -0.630 29.086 29.700 0.028 0.000 0.755 160 E HN 0.573 nan 8.360 nan 0.000 0.453 161 I N 0.442 121.008 120.570 -0.006 0.000 2.315 161 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 161 I C 2.350 178.473 176.117 0.010 0.000 1.117 161 I CA 0.671 61.932 61.300 -0.064 0.000 1.404 161 I CB 0.074 38.076 38.000 0.003 0.000 1.071 161 I HN 0.066 nan 8.210 nan 0.000 0.419 162 M N 1.185 120.873 119.600 0.147 0.000 2.080 162 M HA -0.271 4.209 4.480 -0.000 0.000 0.260 162 M C 2.067 178.346 176.300 -0.035 0.000 1.068 162 M CA 1.977 57.375 55.300 0.163 0.000 1.109 162 M CB -0.454 32.232 32.600 0.143 0.000 1.342 162 M HN 0.000 nan 8.290 nan 0.000 0.405 163 K N -0.533 119.734 120.400 -0.222 0.000 2.063 163 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 163 K C 2.011 178.479 176.600 -0.220 0.000 1.048 163 K CA 1.468 57.575 56.287 -0.300 0.000 0.928 163 K CB -0.496 31.753 32.500 -0.417 0.000 0.713 163 K HN 0.476 nan 8.250 nan 0.000 0.442 164 A N 0.775 123.480 122.820 -0.191 0.000 1.877 164 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 164 A C 1.969 179.471 177.584 -0.137 0.000 1.186 164 A CA 1.195 53.116 52.037 -0.193 0.000 0.620 164 A CB -0.895 17.947 19.000 -0.263 0.000 0.822 164 A HN 0.323 nan 8.150 nan 0.000 0.443 165 Y N -0.288 119.950 120.300 -0.103 0.000 2.207 165 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 165 Y C 2.259 178.105 175.900 -0.090 0.000 1.156 165 Y CA 1.148 59.197 58.100 -0.085 0.000 1.182 165 Y CB -0.218 38.197 38.460 -0.076 0.000 0.979 165 Y HN 0.241 nan 8.280 nan 0.000 0.521 166 I N -0.128 120.454 120.570 0.021 0.000 2.252 166 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 166 I C 1.995 178.039 176.117 -0.122 0.000 1.102 166 I CA 1.363 62.609 61.300 -0.090 0.000 1.385 166 I CB -0.307 37.555 38.000 -0.229 0.000 1.064 166 I HN 0.251 nan 8.210 nan 0.000 0.414 167 E N 0.939 121.040 120.200 -0.164 0.000 2.110 167 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 167 E C 2.146 178.771 176.600 0.042 0.000 0.988 167 E CA 1.294 57.666 56.400 -0.047 0.000 0.804 167 E CB -0.176 29.494 29.700 -0.051 0.000 0.745 167 E HN 0.506 nan 8.360 nan 0.000 0.458 168 A N 0.064 122.907 122.820 0.038 0.000 2.206 168 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 168 A C 1.686 179.326 177.584 0.092 0.000 1.158 168 A CA 0.864 52.943 52.037 0.070 0.000 0.761 168 A CB -0.240 18.811 19.000 0.084 0.000 0.801 168 A HN 0.343 nan 8.150 nan 0.000 0.473 169 G N -2.014 106.837 108.800 0.085 0.000 2.131 169 G HA2 0.132 4.092 3.960 -0.000 0.000 0.223 169 G HA3 0.132 4.092 3.960 -0.000 0.000 0.223 169 G C 0.375 175.319 174.900 0.072 0.000 0.990 169 G CA 0.226 45.376 45.100 0.083 0.000 0.671 169 G HN 1.529 nan 8.290 nan 0.000 0.521 170 A N -0.262 122.594 122.820 0.059 0.000 2.445 170 A HA 0.793 5.113 4.320 -0.000 0.000 0.242 170 A C 1.550 179.128 177.584 -0.010 0.000 1.075 170 A CA 1.002 53.032 52.037 -0.012 0.000 0.777 170 A CB 0.678 19.598 19.000 -0.134 0.000 1.013 170 A HN 1.748 nan 8.150 nan 0.000 0.493 171 A N 1.565 124.369 122.820 -0.026 0.000 2.044 171 A HA 0.533 4.853 4.320 -0.000 0.000 0.213 171 A C 1.074 178.644 177.584 -0.024 0.000 1.169 171 A CA 1.103 53.137 52.037 -0.004 0.000 0.724 171 A CB -0.131 18.878 19.000 0.014 0.000 0.840 171 A HN 1.889 nan 8.150 nan 0.000 0.463 172 G N -1.443 107.307 108.800 -0.082 0.000 2.733 172 G HA2 0.523 4.483 3.960 -0.000 0.000 0.297 172 G HA3 0.523 4.483 3.960 -0.000 0.000 0.297 172 G C -1.688 173.123 174.900 -0.148 0.000 1.422 172 G CA -0.278 44.775 45.100 -0.078 0.000 0.942 172 G HN 0.429 nan 8.290 nan 0.000 0.510 173 V N 1.370 121.244 119.914 -0.066 0.000 2.760 173 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 173 V C -0.714 175.374 176.094 -0.010 0.000 1.077 173 V CA -1.054 61.138 62.300 -0.180 0.000 0.910 173 V CB 1.876 33.630 31.823 -0.115 0.000 1.008 173 V HN 1.174 nan 8.190 nan 0.000 0.424 174 H N 1.758 120.750 119.070 -0.130 0.000 2.492 174 H HA 0.835 5.391 4.556 -0.000 0.000 0.345 174 H C -1.765 173.436 175.328 -0.213 0.000 1.136 174 H CA -1.208 54.867 56.048 0.045 0.000 1.202 174 H CB 1.411 31.368 29.762 0.324 0.000 1.524 174 H HN 0.380 nan 8.280 nan 0.000 0.506 175 F N 1.113 121.267 119.950 0.340 0.000 2.556 175 F HA 0.309 4.836 4.527 -0.000 0.000 0.314 175 F C -0.118 175.836 175.800 0.256 0.000 1.106 175 F CA -0.881 57.277 58.000 0.264 0.000 0.911 175 F CB 2.241 41.359 39.000 0.198 0.000 1.190 175 F HN 0.796 nan 8.300 nan 0.000 0.448 176 E N 0.698 121.044 120.200 0.243 0.000 2.299 176 E HA 0.320 4.670 4.350 -0.000 0.000 0.265 176 E C -1.210 175.074 176.600 -0.527 0.000 0.911 176 E CA -0.838 55.456 56.400 -0.177 0.000 0.789 176 E CB 2.024 31.593 29.700 -0.218 0.000 1.246 176 E HN 0.580 nan 8.360 nan 0.000 0.427 177 D N 1.484 121.390 120.400 -0.823 0.000 2.870 177 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 177 D C -0.303 175.818 176.300 -0.298 0.000 1.234 177 D CA -0.124 53.425 54.000 -0.752 0.000 0.844 177 D CB 0.001 40.475 40.800 -0.543 0.000 1.051 177 D HN 0.295 nan 8.370 nan 0.000 0.469 178 Q N -0.131 119.528 119.800 -0.235 0.000 2.226 178 Q HA 0.366 4.706 4.340 -0.000 0.000 0.256 178 Q C -0.565 175.354 176.000 -0.134 0.000 0.962 178 Q CA -1.389 54.307 55.803 -0.178 0.000 0.887 178 Q CB 2.284 30.912 28.738 -0.183 0.000 1.282 178 Q HN 0.223 nan 8.270 nan 0.000 0.449 179 L N 1.726 122.866 121.223 -0.138 0.000 2.500 179 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 179 L C 0.724 177.522 176.870 -0.120 0.000 1.149 179 L CA 0.737 55.513 54.840 -0.106 0.000 0.897 179 L CB 0.405 42.393 42.059 -0.120 0.000 1.178 179 L HN 0.861 nan 8.230 nan 0.000 0.473 180 A N 3.194 125.951 122.820 -0.105 0.000 1.933 180 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 180 A C 2.083 179.569 177.584 -0.162 0.000 1.175 180 A CA 1.720 53.657 52.037 -0.166 0.000 0.628 180 A CB -0.813 18.093 19.000 -0.156 0.000 0.814 180 A HN 0.977 nan 8.150 nan 0.000 0.444 181 S N -1.013 114.631 115.700 -0.094 0.000 2.547 181 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 181 S C 0.738 175.293 174.600 -0.075 0.000 0.980 181 S CA 1.144 59.301 58.200 -0.072 0.000 0.941 181 S CB -0.002 63.187 63.200 -0.018 0.000 0.763 181 S HN 0.504 nan 8.310 nan 0.000 0.532 182 E N 0.507 120.647 120.200 -0.100 0.000 2.876 182 E HA 0.222 4.572 4.350 -0.000 0.000 0.208 182 E C -0.306 176.210 176.600 -0.139 0.000 0.981 182 E CA -0.237 56.101 56.400 -0.104 0.000 1.174 182 E CB 0.340 29.973 29.700 -0.111 0.000 1.047 182 E HN 0.386 nan 8.360 nan 0.000 0.477 183 K N 2.320 122.619 120.400 -0.168 0.000 2.524 183 K HA -0.041 4.279 4.320 -0.000 0.000 0.279 183 K C -0.145 176.369 176.600 -0.145 0.000 0.993 183 K CA 0.683 56.862 56.287 -0.180 0.000 1.030 183 K CB 0.461 32.813 32.500 -0.246 0.000 0.891 183 K HN -0.191 nan 8.250 nan 0.000 0.488 184 K N 2.435 122.764 120.400 -0.119 0.000 2.435 184 K HA 0.142 4.462 4.320 -0.000 0.000 0.251 184 K C -0.603 175.973 176.600 -0.040 0.000 0.954 184 K CA -0.698 55.545 56.287 -0.074 0.000 0.820 184 K CB 1.444 33.905 32.500 -0.066 0.000 1.292 184 K HN 0.801 nan 8.250 nan 0.000 0.436 185 C N 1.577 120.901 119.300 0.039 0.000 2.431 185 C HA -0.008 4.452 4.460 -0.000 0.000 0.397 185 C C 2.155 177.124 174.990 -0.034 0.000 1.436 185 C CA 1.028 60.111 59.018 0.109 0.000 1.596 185 C CB -0.979 26.921 27.740 0.268 0.000 2.550 185 C HN 0.949 nan 8.230 nan 0.000 0.596 186 G N 2.641 111.344 108.800 -0.161 0.000 2.498 186 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 186 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 186 G C 0.926 175.545 174.900 -0.468 0.000 1.119 186 G CA 0.967 45.840 45.100 -0.378 0.000 0.766 186 G HN 0.994 nan 8.290 nan 0.000 0.552 187 H N -1.176 117.899 119.070 0.007 0.000 2.542 187 H HA 0.440 4.996 4.556 -0.000 0.000 0.283 187 H C 0.453 175.797 175.328 0.026 0.000 1.059 187 H CA -0.620 55.431 56.048 0.006 0.000 1.162 187 H CB 0.531 30.267 29.762 -0.043 0.000 1.539 187 H HN 0.149 nan 8.280 nan 0.000 0.543 188 L N 0.121 121.393 121.223 0.083 0.000 2.358 188 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 188 L C 1.171 178.051 176.870 0.017 0.000 1.032 188 L CA -0.964 53.913 54.840 0.061 0.000 0.805 188 L CB 1.341 43.434 42.059 0.057 0.000 1.253 188 L HN 0.252 nan 8.230 nan 0.000 0.452 189 G N -0.901 107.907 108.800 0.015 0.000 2.535 189 G HA2 0.411 4.371 3.960 -0.000 0.000 0.282 189 G HA3 0.411 4.371 3.960 -0.000 0.000 0.282 189 G C 0.656 175.542 174.900 -0.024 0.000 1.350 189 G CA 0.050 45.146 45.100 -0.006 0.000 1.039 189 G HN 1.011 nan 8.290 nan 0.000 0.509 190 G N -1.345 107.436 108.800 -0.031 0.000 2.221 190 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 190 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 190 G C 0.317 175.162 174.900 -0.091 0.000 1.041 190 G CA 0.700 45.773 45.100 -0.045 0.000 0.807 190 G HN 0.678 nan 8.290 nan 0.000 0.502 191 K N -0.438 119.897 120.400 -0.108 0.000 2.174 191 K HA 0.584 4.904 4.320 -0.000 0.000 0.275 191 K C -0.107 176.371 176.600 -0.204 0.000 1.015 191 K CA -0.645 55.552 56.287 -0.149 0.000 0.933 191 K CB 2.385 34.802 32.500 -0.139 0.000 1.025 191 K HN 0.056 nan 8.250 nan 0.000 0.463 192 V N 4.618 124.375 119.914 -0.263 0.000 2.483 192 V HA 0.310 4.430 4.120 -0.000 0.000 0.297 192 V C -0.176 175.763 176.094 -0.258 0.000 1.027 192 V CA -0.917 61.164 62.300 -0.364 0.000 0.855 192 V CB 1.277 32.707 31.823 -0.655 0.000 0.995 192 V HN 0.610 nan 8.190 nan 0.000 0.424 193 L N 5.278 126.382 121.223 -0.198 0.000 2.421 193 L HA 0.637 4.977 4.340 -0.000 0.000 0.263 193 L C 0.144 176.957 176.870 -0.095 0.000 1.122 193 L CA -0.543 54.215 54.840 -0.136 0.000 0.804 193 L CB 1.289 43.287 42.059 -0.101 0.000 1.150 193 L HN 0.629 nan 8.230 nan 0.000 0.457 194 I N -1.570 118.965 120.570 -0.060 0.000 2.924 194 I HA 0.590 4.760 4.170 -0.000 0.000 0.316 194 I C -2.479 173.656 176.117 0.030 0.000 1.014 194 I CA -2.697 58.599 61.300 -0.007 0.000 1.106 194 I CB 1.035 39.038 38.000 0.006 0.000 1.311 194 I HN 0.252 nan 8.210 nan 0.000 0.502 195 P HA 0.124 nan 4.420 nan 0.000 0.269 195 P C 0.436 177.809 177.300 0.121 0.000 1.215 195 P CA -0.080 63.059 63.100 0.065 0.000 0.780 195 P CB 0.613 32.341 31.700 0.047 0.000 0.898 196 T N 1.554 116.199 114.554 0.152 0.000 2.665 196 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 196 T C 1.757 176.592 174.700 0.226 0.000 1.035 196 T CA 2.264 64.525 62.100 0.268 0.000 1.151 196 T CB -0.762 68.215 68.868 0.181 0.000 0.862 196 T HN 0.480 nan 8.240 nan 0.000 0.438 197 A N 1.336 124.224 122.820 0.113 0.000 1.908 197 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 197 A C 2.645 180.232 177.584 0.006 0.000 1.181 197 A CA 2.035 54.097 52.037 0.042 0.000 0.627 197 A CB -1.114 17.900 19.000 0.023 0.000 0.818 197 A HN 0.542 nan 8.150 nan 0.000 0.445 198 A N -1.404 121.437 122.820 0.034 0.000 1.930 198 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 198 A C 2.055 179.644 177.584 0.007 0.000 1.175 198 A CA 2.057 54.102 52.037 0.014 0.000 0.627 198 A CB -0.769 18.252 19.000 0.034 0.000 0.815 198 A HN 0.712 nan 8.150 nan 0.000 0.443 199 H N -0.223 118.801 119.070 -0.076 0.000 2.428 199 H HA 0.094 4.650 4.556 -0.000 0.000 0.296 199 H C 1.661 176.825 175.328 -0.274 0.000 1.062 199 H CA 1.486 57.418 56.048 -0.193 0.000 1.350 199 H CB -0.242 29.337 29.762 -0.304 0.000 1.403 199 H HN 0.429 nan 8.280 nan 0.000 0.533 200 I N -0.067 120.351 120.570 -0.254 0.000 2.286 200 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 200 I C 2.403 178.278 176.117 -0.404 0.000 1.115 200 I CA 1.145 62.209 61.300 -0.393 0.000 1.392 200 I CB -0.205 37.582 38.000 -0.356 0.000 1.065 200 I HN 0.240 nan 8.210 nan 0.000 0.418 201 R N 0.516 120.855 120.500 -0.269 0.000 2.096 201 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 201 R C 2.097 178.251 176.300 -0.244 0.000 1.127 201 R CA 1.363 57.333 56.100 -0.216 0.000 0.968 201 R CB -0.431 29.790 30.300 -0.132 0.000 0.861 201 R HN 0.403 nan 8.270 nan 0.000 0.440 202 N N 0.932 119.459 118.700 -0.289 0.000 2.120 202 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 202 N C 1.896 177.093 175.510 -0.520 0.000 1.024 202 N CA 1.178 54.018 53.050 -0.351 0.000 0.852 202 N CB -0.250 38.056 38.487 -0.302 0.000 1.003 202 N HN 0.189 nan 8.380 nan 0.000 0.424 203 L N 0.857 121.740 121.223 -0.568 0.000 2.017 203 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 203 L C 1.995 178.707 176.870 -0.264 0.000 1.073 203 L CA 0.911 55.474 54.840 -0.462 0.000 0.745 203 L CB -0.446 41.380 42.059 -0.388 0.000 0.894 203 L HN 0.171 nan 8.230 nan 0.000 0.432 204 N N 0.198 118.768 118.700 -0.217 0.000 2.166 204 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 204 N C 1.875 177.357 175.510 -0.047 0.000 1.019 204 N CA 1.463 54.468 53.050 -0.074 0.000 0.856 204 N CB -0.097 38.344 38.487 -0.077 0.000 0.993 204 N HN 0.321 nan 8.380 nan 0.000 0.426 205 A N 1.208 123.957 122.820 -0.118 0.000 1.892 205 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 205 A C 2.402 179.988 177.584 0.005 0.000 1.188 205 A CA 2.144 54.152 52.037 -0.049 0.000 0.631 205 A CB -0.848 18.108 19.000 -0.073 0.000 0.822 205 A HN 0.345 nan 8.150 nan 0.000 0.447 206 A N -0.643 122.063 122.820 -0.190 0.000 1.902 206 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 206 A C 2.198 179.763 177.584 -0.031 0.000 1.181 206 A CA 2.089 54.026 52.037 -0.167 0.000 0.623 206 A CB -0.403 18.355 19.000 -0.402 0.000 0.818 206 A HN 0.474 nan 8.150 nan 0.000 0.443 207 R N -0.650 119.839 120.500 -0.018 0.000 2.090 207 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 207 R C 1.868 178.193 176.300 0.042 0.000 1.110 207 R CA 1.369 57.484 56.100 0.026 0.000 0.973 207 R CB -0.698 29.622 30.300 0.033 0.000 0.869 207 R HN 0.425 nan 8.270 nan 0.000 0.440 208 L N 0.143 121.375 121.223 0.015 0.000 2.083 208 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 208 L C 1.990 178.904 176.870 0.072 0.000 1.083 208 L CA 2.054 56.793 54.840 -0.168 0.000 0.752 208 L CB -0.848 41.001 42.059 -0.349 0.000 0.899 208 L HN 0.242 nan 8.230 nan 0.000 0.433 209 A N -0.321 122.572 122.820 0.123 0.000 1.858 209 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 209 A C 2.472 179.988 177.584 -0.114 0.000 1.190 209 A CA 1.927 53.873 52.037 -0.151 0.000 0.617 209 A CB -1.255 17.525 19.000 -0.367 0.000 0.827 209 A HN 0.557 nan 8.150 nan 0.000 0.443 210 A N -0.022 122.768 122.820 -0.050 0.000 1.902 210 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 210 A C 1.765 179.354 177.584 0.008 0.000 1.181 210 A CA 1.957 53.979 52.037 -0.025 0.000 0.623 210 A CB -0.677 18.334 19.000 0.019 0.000 0.818 210 A HN 0.471 nan 8.150 nan 0.000 0.443 211 D N -0.290 120.123 120.400 0.022 0.000 2.104 211 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 211 D C 1.978 178.318 176.300 0.067 0.000 0.994 211 D CA 1.519 55.557 54.000 0.063 0.000 0.830 211 D CB -0.558 40.323 40.800 0.135 0.000 0.959 211 D HN 0.192 nan 8.370 nan 0.000 0.452 212 V N 0.921 120.863 119.914 0.048 0.000 2.515 212 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 212 V C 2.179 178.305 176.094 0.053 0.000 1.058 212 V CA 1.062 63.398 62.300 0.060 0.000 1.064 212 V CB -0.235 31.648 31.823 0.101 0.000 0.675 212 V HN 0.234 nan 8.190 nan 0.000 0.461 213 M N -0.648 118.956 119.600 0.006 0.000 2.562 213 M HA 0.199 4.679 4.480 -0.000 0.000 0.257 213 M C 1.704 178.102 176.300 0.163 0.000 1.099 213 M CA 1.198 56.517 55.300 0.032 0.000 1.099 213 M CB -0.934 31.530 32.600 -0.227 0.000 1.427 213 M HN 0.521 nan 8.290 nan 0.000 0.489 214 G N 2.282 111.149 108.800 0.111 0.000 2.160 214 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 214 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 214 G C 0.195 175.173 174.900 0.132 0.000 1.022 214 G CA 0.580 45.756 45.100 0.126 0.000 0.741 214 G HN 0.590 nan 8.290 nan 0.000 0.508 215 T N -2.568 112.051 114.554 0.108 0.000 2.893 215 T HA 0.764 5.114 4.350 -0.000 0.000 0.291 215 T C -2.156 172.604 174.700 0.100 0.000 1.028 215 T CA -1.445 60.714 62.100 0.097 0.000 0.995 215 T CB 3.298 72.211 68.868 0.074 0.000 1.051 215 T HN -0.010 nan 8.240 nan 0.000 0.470 216 P HA 0.172 nan 4.420 nan 0.000 0.244 216 P C -0.015 177.286 177.300 0.002 0.000 1.632 216 P CA -0.311 62.819 63.100 0.049 0.000 0.944 216 P CB -0.843 30.785 31.700 -0.120 0.000 1.569 217 T N 1.567 116.147 114.554 0.043 0.000 2.891 217 T HA -0.017 4.333 4.350 -0.000 0.000 0.296 217 T C 0.658 175.394 174.700 0.060 0.000 1.025 217 T CA 0.475 62.600 62.100 0.042 0.000 1.149 217 T CB 0.084 68.977 68.868 0.042 0.000 1.007 217 T HN -0.042 nan 8.240 nan 0.000 0.528 218 L N 3.656 124.918 121.223 0.065 0.000 2.397 218 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 218 L C 0.384 177.333 176.870 0.131 0.000 1.148 218 L CA 0.309 55.213 54.840 0.107 0.000 0.825 218 L CB 0.446 42.583 42.059 0.129 0.000 1.117 218 L HN 0.569 nan 8.230 nan 0.000 0.456 219 I N 2.982 123.656 120.570 0.175 0.000 2.406 219 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 219 I C -0.813 175.459 176.117 0.259 0.000 0.999 219 I CA -0.736 60.702 61.300 0.230 0.000 1.124 219 I CB 1.812 39.932 38.000 0.199 0.000 1.289 219 I HN 0.140 nan 8.210 nan 0.000 0.441 220 V N 5.718 125.824 119.914 0.320 0.000 2.370 220 V HA 0.558 4.678 4.120 -0.000 0.000 0.283 220 V C 0.393 176.745 176.094 0.429 0.000 1.023 220 V CA -0.603 61.922 62.300 0.374 0.000 0.857 220 V CB 1.471 33.538 31.823 0.407 0.000 0.985 220 V HN 0.813 nan 8.190 nan 0.000 0.443 221 A N 5.679 128.734 122.820 0.391 0.000 2.289 221 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 221 A C 0.086 177.900 177.584 0.382 0.000 1.208 221 A CA -0.506 51.760 52.037 0.381 0.000 0.845 221 A CB 0.351 19.542 19.000 0.319 0.000 1.125 221 A HN 0.866 nan 8.150 nan 0.000 0.517 222 R N 1.855 122.488 120.500 0.222 0.000 2.393 222 R HA 0.545 4.885 4.340 -0.000 0.000 0.310 222 R C -0.745 175.477 176.300 -0.130 0.000 0.968 222 R CA -0.115 55.907 56.100 -0.131 0.000 0.867 222 R CB 1.346 31.262 30.300 -0.639 0.000 1.124 222 R HN 0.636 nan 8.270 nan 0.000 0.450 223 T N 1.407 115.892 114.554 -0.114 0.000 2.823 223 T HA 0.224 4.574 4.350 -0.000 0.000 0.279 223 T C -0.266 174.288 174.700 -0.244 0.000 0.998 223 T CA -0.637 61.414 62.100 -0.082 0.000 0.994 223 T CB 1.108 70.019 68.868 0.073 0.000 0.960 223 T HN 0.643 nan 8.240 nan 0.000 0.448 224 D N 3.656 123.920 120.400 -0.228 0.000 2.463 224 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 224 D C 1.289 177.479 176.300 -0.182 0.000 1.174 224 D CA -0.039 53.819 54.000 -0.237 0.000 0.829 224 D CB 0.631 41.286 40.800 -0.241 0.000 0.993 224 D HN 0.647 nan 8.370 nan 0.000 0.497 225 A N 0.523 123.244 122.820 -0.165 0.000 2.238 225 A HA -0.069 4.251 4.320 -0.000 0.000 0.208 225 A C 1.965 179.456 177.584 -0.155 0.000 1.177 225 A CA 0.348 52.288 52.037 -0.162 0.000 0.804 225 A CB 0.035 18.925 19.000 -0.184 0.000 0.823 225 A HN 0.059 nan 8.150 nan 0.000 0.482 226 E N 0.165 120.279 120.200 -0.143 0.000 2.107 226 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 226 E C 1.698 178.246 176.600 -0.086 0.000 0.982 226 E CA 1.221 57.554 56.400 -0.112 0.000 0.809 226 E CB 0.021 29.658 29.700 -0.104 0.000 0.756 226 E HN 0.513 nan 8.360 nan 0.000 0.459 227 A N 0.350 123.117 122.820 -0.089 0.000 2.192 227 A HA 0.485 4.805 4.320 -0.000 0.000 0.208 227 A C 1.093 178.633 177.584 -0.074 0.000 1.220 227 A CA 0.440 52.438 52.037 -0.065 0.000 0.900 227 A CB 0.179 19.151 19.000 -0.046 0.000 0.937 227 A HN 0.201 nan 8.150 nan 0.000 0.487 228 A N 0.691 123.452 122.820 -0.099 0.000 2.488 228 A HA 0.433 4.753 4.320 -0.000 0.000 0.249 228 A C 0.666 178.202 177.584 -0.081 0.000 1.083 228 A CA 0.090 52.066 52.037 -0.102 0.000 0.768 228 A CB 0.104 19.027 19.000 -0.128 0.000 1.017 228 A HN 0.344 nan 8.150 nan 0.000 0.496 229 K N 1.799 122.159 120.400 -0.067 0.000 2.402 229 K HA 0.301 4.621 4.320 -0.000 0.000 0.204 229 K C -0.631 175.951 176.600 -0.031 0.000 1.056 229 K CA 0.169 56.433 56.287 -0.039 0.000 1.069 229 K CB 0.216 32.703 32.500 -0.021 0.000 0.888 229 K HN 0.671 nan 8.250 nan 0.000 0.546 230 L N 1.143 122.323 121.223 -0.072 0.000 2.341 230 L HA 0.569 4.908 4.340 -0.000 0.000 0.267 230 L C -1.159 175.646 176.870 -0.109 0.000 1.009 230 L CA -1.318 53.473 54.840 -0.081 0.000 0.819 230 L CB 1.810 43.762 42.059 -0.179 0.000 1.323 230 L HN -0.159 nan 8.230 nan 0.000 0.425 231 L N 0.093 121.300 121.223 -0.026 0.000 2.493 231 L HA 0.387 4.727 4.340 -0.000 0.000 0.265 231 L C 0.808 177.774 176.870 0.159 0.000 0.954 231 L CA -0.044 54.808 54.840 0.020 0.000 0.844 231 L CB 2.069 44.163 42.059 0.058 0.000 1.302 231 L HN 0.750 nan 8.230 nan 0.000 0.405 232 T N 0.002 114.627 114.554 0.118 0.000 2.746 232 T HA 0.051 4.401 4.350 -0.000 0.000 0.267 232 T C 0.771 175.691 174.700 0.366 0.000 1.039 232 T CA 1.224 63.495 62.100 0.284 0.000 1.142 232 T CB -0.247 68.726 68.868 0.175 0.000 0.866 232 T HN 0.585 nan 8.240 nan 0.000 0.444 233 S N 0.848 116.685 115.700 0.228 0.000 2.541 233 S HA 0.401 4.871 4.470 -0.000 0.000 0.271 233 S C -1.024 173.485 174.600 -0.152 0.000 1.133 233 S CA -0.440 57.842 58.200 0.137 0.000 0.876 233 S CB 1.837 65.104 63.200 0.111 0.000 1.105 233 S HN 0.459 nan 8.310 nan 0.000 0.470 234 D N 3.178 123.266 120.400 -0.519 0.000 2.358 234 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 234 D C 1.366 177.569 176.300 -0.162 0.000 1.123 234 D CA -0.247 53.489 54.000 -0.440 0.000 0.833 234 D CB -0.100 40.283 40.800 -0.695 0.000 0.946 234 D HN 0.402 nan 8.370 nan 0.000 0.505 235 I N 1.133 121.652 120.570 -0.084 0.000 2.399 235 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 235 I C 0.249 176.362 176.117 -0.006 0.000 1.146 235 I CA 0.852 62.140 61.300 -0.021 0.000 1.412 235 I CB -0.283 37.722 38.000 0.009 0.000 1.076 235 I HN -0.070 nan 8.210 nan 0.000 0.432 236 D N 0.437 120.836 120.400 -0.002 0.000 2.313 236 D HA -0.002 4.638 4.640 -0.000 0.000 0.239 236 D C 1.294 177.610 176.300 0.025 0.000 1.142 236 D CA -0.044 53.968 54.000 0.021 0.000 0.847 236 D CB 0.926 41.749 40.800 0.038 0.000 1.082 236 D HN 0.496 nan 8.370 nan 0.000 0.480 237 E N 3.820 124.036 120.200 0.026 0.000 2.209 237 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 237 E C 1.112 177.733 176.600 0.036 0.000 0.993 237 E CA 0.729 57.144 56.400 0.025 0.000 0.819 237 E CB -0.012 29.699 29.700 0.017 0.000 0.745 237 E HN 0.419 nan 8.360 nan 0.000 0.477 238 R N 0.595 121.127 120.500 0.053 0.000 2.152 238 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 238 R C 1.370 177.747 176.300 0.129 0.000 1.117 238 R CA 1.537 57.685 56.100 0.080 0.000 0.981 238 R CB -0.011 30.340 30.300 0.085 0.000 0.870 238 R HN 0.303 nan 8.270 nan 0.000 0.451 239 D N 0.027 120.494 120.400 0.113 0.000 2.327 239 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 239 D C 1.659 178.036 176.300 0.129 0.000 0.989 239 D CA 0.583 54.681 54.000 0.163 0.000 0.873 239 D CB 0.064 40.913 40.800 0.081 0.000 0.955 239 D HN 0.275 nan 8.370 nan 0.000 0.515 240 Q N 0.377 120.212 119.800 0.059 0.000 2.170 240 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 240 Q C -0.732 175.281 176.000 0.022 0.000 0.976 240 Q CA 1.057 56.902 55.803 0.070 0.000 0.858 240 Q CB -0.760 28.044 28.738 0.109 0.000 0.907 240 Q HN 0.298 nan 8.270 nan 0.000 0.433 241 P HA -0.115 nan 4.420 nan 0.000 0.230 241 P C 0.122 177.127 177.300 -0.492 0.000 1.158 241 P CA 1.084 63.979 63.100 -0.342 0.000 0.769 241 P CB 0.032 31.395 31.700 -0.562 0.000 0.807 242 F N -2.310 117.636 119.950 -0.006 0.000 2.695 242 F HA 0.104 4.631 4.527 -0.000 0.000 0.303 242 F C 0.958 176.718 175.800 -0.067 0.000 1.091 242 F CA -0.191 57.793 58.000 -0.026 0.000 1.300 242 F CB -0.356 38.628 39.000 -0.026 0.000 1.071 242 F HN -0.386 nan 8.300 nan 0.000 0.578 243 V N 1.332 121.235 119.914 -0.018 0.000 2.488 243 V HA 0.018 4.138 4.120 -0.000 0.000 0.277 243 V C 0.012 175.963 176.094 -0.240 0.000 1.046 243 V CA -0.518 61.644 62.300 -0.229 0.000 0.986 243 V CB 0.924 32.391 31.823 -0.593 0.000 0.989 243 V HN -0.003 nan 8.190 nan 0.000 0.475 244 D N 3.892 124.202 120.400 -0.151 0.000 2.483 244 D HA 0.136 4.776 4.640 -0.000 0.000 0.220 244 D C 0.534 176.792 176.300 -0.070 0.000 1.173 244 D CA -0.059 53.907 54.000 -0.056 0.000 0.964 244 D CB 0.329 41.129 40.800 -0.001 0.000 1.046 244 D HN 0.513 nan 8.370 nan 0.000 0.517 245 Y N 1.492 121.845 120.300 0.088 0.000 2.293 245 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 245 Y C 2.293 178.235 175.900 0.070 0.000 1.137 245 Y CA 0.947 59.108 58.100 0.101 0.000 1.202 245 Y CB 0.028 38.539 38.460 0.084 0.000 0.990 245 Y HN 0.422 nan 8.280 nan 0.000 0.537 246 E N 0.033 120.342 120.200 0.181 0.000 2.110 246 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 246 E C 2.277 178.922 176.600 0.075 0.000 0.988 246 E CA 0.951 57.418 56.400 0.111 0.000 0.804 246 E CB -0.162 29.587 29.700 0.083 0.000 0.745 246 E HN 0.425 nan 8.360 nan 0.000 0.458 247 A N 0.570 123.426 122.820 0.059 0.000 2.067 247 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 247 A C 1.316 178.917 177.584 0.028 0.000 1.158 247 A CA 1.298 53.356 52.037 0.036 0.000 0.661 247 A CB -0.875 18.140 19.000 0.026 0.000 0.801 247 A HN 0.487 nan 8.150 nan 0.000 0.452 248 G N -1.347 107.479 108.800 0.043 0.000 2.725 248 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 248 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 248 G C -0.290 174.583 174.900 -0.046 0.000 1.357 248 G CA -0.170 44.941 45.100 0.019 0.000 0.866 248 G HN 0.708 nan 8.290 nan 0.000 0.548 249 R N -0.013 120.414 120.500 -0.121 0.000 2.532 249 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 249 R C 1.114 177.345 176.300 -0.114 0.000 1.032 249 R CA -0.019 55.962 56.100 -0.199 0.000 1.089 249 R CB 0.975 31.059 30.300 -0.359 0.000 1.098 249 R HN 0.931 nan 8.270 nan 0.000 0.526 250 T N -1.823 112.675 114.554 -0.094 0.000 2.788 250 T HA 0.241 4.591 4.350 -0.000 0.000 0.280 250 T C 1.351 175.969 174.700 -0.137 0.000 0.984 250 T CA -0.257 61.803 62.100 -0.066 0.000 0.972 250 T CB 1.245 70.120 68.868 0.011 0.000 1.039 250 T HN 0.596 nan 8.240 nan 0.000 0.530 251 A N 0.164 122.915 122.820 -0.114 0.000 2.019 251 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 251 A C 2.031 179.490 177.584 -0.208 0.000 1.164 251 A CA 1.461 53.420 52.037 -0.130 0.000 0.644 251 A CB -1.007 17.942 19.000 -0.085 0.000 0.805 251 A HN 0.909 nan 8.150 nan 0.000 0.449 252 E N -1.325 118.681 120.200 -0.325 0.000 2.418 252 E HA 0.248 4.598 4.350 -0.000 0.000 0.197 252 E C 1.288 177.504 176.600 -0.640 0.000 1.026 252 E CA 0.806 56.875 56.400 -0.553 0.000 0.862 252 E CB -0.197 28.930 29.700 -0.956 0.000 0.799 252 E HN 0.781 nan 8.360 nan 0.000 0.518 253 G N -0.353 108.154 108.800 -0.489 0.000 2.159 253 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 253 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 253 G C -0.188 174.524 174.900 -0.313 0.000 0.986 253 G CA -0.393 44.487 45.100 -0.368 0.000 0.651 253 G HN 0.120 nan 8.290 nan 0.000 0.523 254 F N 0.561 120.444 119.950 -0.112 0.000 2.418 254 F HA 0.661 5.188 4.527 -0.000 0.000 0.341 254 F C 1.017 176.733 175.800 -0.141 0.000 1.120 254 F CA -1.388 56.577 58.000 -0.058 0.000 1.232 254 F CB 0.219 39.211 39.000 -0.013 0.000 1.175 254 F HN 0.072 nan 8.300 nan 0.000 0.569 255 Y N 0.740 121.151 120.300 0.184 0.000 2.301 255 Y HA 0.299 4.849 4.550 -0.000 0.000 0.328 255 Y C 0.304 176.224 175.900 0.032 0.000 1.242 255 Y CA -0.422 57.712 58.100 0.056 0.000 1.323 255 Y CB 0.591 39.045 38.460 -0.010 0.000 1.266 255 Y HN 0.433 nan 8.280 nan 0.000 0.527 256 Q N 2.207 122.085 119.800 0.129 0.000 2.307 256 Q HA 0.563 4.903 4.340 -0.000 0.000 0.262 256 Q C -1.073 174.943 176.000 0.027 0.000 0.961 256 Q CA -0.987 54.852 55.803 0.060 0.000 0.882 256 Q CB 2.018 30.778 28.738 0.036 0.000 1.264 256 Q HN 0.564 nan 8.270 nan 0.000 0.446 257 V N -2.153 117.775 119.914 0.023 0.000 2.815 257 V HA 0.838 4.958 4.120 -0.000 0.000 0.314 257 V C -0.200 175.916 176.094 0.037 0.000 1.064 257 V CA -1.172 61.145 62.300 0.029 0.000 0.952 257 V CB 1.120 32.959 31.823 0.026 0.000 1.020 257 V HN 0.696 nan 8.190 nan 0.000 0.439 258 K N 3.031 123.482 120.400 0.086 0.000 2.349 258 K HA 0.447 4.767 4.320 -0.000 0.000 0.289 258 K C 0.145 176.764 176.600 0.031 0.000 1.064 258 K CA -0.156 56.183 56.287 0.086 0.000 0.947 258 K CB -0.376 32.214 32.500 0.148 0.000 1.007 258 K HN 1.053 nan 8.250 nan 0.000 0.478 259 N N 0.921 119.612 118.700 -0.016 0.000 2.458 259 N HA 0.742 5.482 4.740 -0.000 0.000 0.271 259 N C 0.482 175.950 175.510 -0.070 0.000 1.210 259 N CA 0.367 53.373 53.050 -0.073 0.000 0.978 259 N CB 1.575 40.026 38.487 -0.061 0.000 1.206 259 N HN 0.933 nan 8.380 nan 0.000 0.536 260 G N -0.727 108.012 108.800 -0.101 0.000 2.325 260 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.285 260 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.285 260 G C 0.169 175.018 174.900 -0.085 0.000 1.303 260 G CA -0.239 44.819 45.100 -0.069 0.000 0.970 260 G HN 0.608 nan 8.290 nan 0.000 0.490 261 I N 0.509 121.060 120.570 -0.033 0.000 2.454 261 I HA -0.031 4.139 4.170 -0.000 0.000 0.254 261 I C 2.354 178.476 176.117 0.009 0.000 1.156 261 I CA 2.173 63.478 61.300 0.008 0.000 1.433 261 I CB -0.131 37.904 38.000 0.058 0.000 1.082 261 I HN 0.727 nan 8.210 nan 0.000 0.432 262 E N 1.157 121.345 120.200 -0.020 0.000 2.028 262 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 262 E C -0.768 175.712 176.600 -0.201 0.000 0.988 262 E CA 1.496 57.901 56.400 0.008 0.000 0.799 262 E CB -0.994 28.817 29.700 0.186 0.000 0.755 262 E HN 0.504 nan 8.360 nan 0.000 0.447 263 P HA -0.090 nan 4.420 nan 0.000 0.221 263 P C 1.022 178.119 177.300 -0.339 0.000 1.150 263 P CA 1.026 63.592 63.100 -0.889 0.000 0.800 263 P CB -0.041 30.990 31.700 -1.114 0.000 0.787 264 C N -0.534 118.656 119.300 -0.184 0.000 2.429 264 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 264 C C 2.887 177.960 174.990 0.138 0.000 1.262 264 C CA 0.373 59.371 59.018 -0.032 0.000 1.733 264 C CB -1.684 26.036 27.740 -0.032 0.000 2.010 264 C HN 0.155 nan 8.230 nan 0.000 0.483 265 I N 1.372 122.030 120.570 0.147 0.000 2.179 265 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 265 I C 2.773 178.905 176.117 0.024 0.000 1.088 265 I CA 1.657 63.032 61.300 0.124 0.000 1.357 265 I CB -0.530 37.526 38.000 0.093 0.000 1.051 265 I HN 0.274 nan 8.210 nan 0.000 0.409 266 A N 0.712 123.537 122.820 0.009 0.000 1.902 266 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 266 A C 2.386 179.914 177.584 -0.094 0.000 1.181 266 A CA 1.507 53.553 52.037 0.015 0.000 0.623 266 A CB -0.560 18.522 19.000 0.137 0.000 0.818 266 A HN 0.298 nan 8.150 nan 0.000 0.443 267 R N -0.608 119.764 120.500 -0.213 0.000 2.073 267 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 267 R C 2.544 178.340 176.300 -0.840 0.000 1.134 267 R CA 1.211 56.962 56.100 -0.583 0.000 0.952 267 R CB -0.506 29.475 30.300 -0.532 0.000 0.850 267 R HN 0.508 nan 8.270 nan 0.000 0.433 268 A N 1.323 123.952 122.820 -0.317 0.000 1.883 268 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 268 A C 2.162 179.736 177.584 -0.016 0.000 1.186 268 A CA 1.428 53.442 52.037 -0.038 0.000 0.624 268 A CB -0.589 18.530 19.000 0.199 0.000 0.822 268 A HN 0.216 nan 8.150 nan 0.000 0.444 269 I N -0.467 120.099 120.570 -0.007 0.000 2.286 269 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 269 I C 2.882 179.099 176.117 0.167 0.000 1.115 269 I CA 0.975 62.356 61.300 0.135 0.000 1.392 269 I CB -0.258 37.805 38.000 0.105 0.000 1.065 269 I HN 0.379 nan 8.210 nan 0.000 0.418 270 A N 0.104 122.956 122.820 0.054 0.000 1.929 270 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 270 A C 2.007 179.792 177.584 0.335 0.000 1.176 270 A CA 1.249 53.374 52.037 0.147 0.000 0.628 270 A CB -0.637 18.408 19.000 0.075 0.000 0.816 270 A HN 0.381 nan 8.150 nan 0.000 0.444 271 Y N -0.211 120.210 120.300 0.202 0.000 2.457 271 Y HA 0.149 4.699 4.550 -0.000 0.000 0.292 271 Y C 2.784 178.788 175.900 0.172 0.000 1.125 271 Y CA -0.270 57.970 58.100 0.232 0.000 1.254 271 Y CB -1.282 37.309 38.460 0.219 0.000 1.012 271 Y HN 0.325 nan 8.280 nan 0.000 0.555 272 A N 1.173 124.083 122.820 0.150 0.000 1.903 272 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 272 A C -0.033 177.440 177.584 -0.186 0.000 1.191 272 A CA 1.936 53.893 52.037 -0.134 0.000 0.638 272 A CB -1.844 16.735 19.000 -0.703 0.000 0.823 272 A HN 0.292 nan 8.150 nan 0.000 0.451 273 P HA -0.097 nan 4.420 nan 0.000 0.225 273 P C 0.146 177.154 177.300 -0.487 0.000 1.148 273 P CA 0.959 63.802 63.100 -0.428 0.000 0.779 273 P CB -0.154 31.161 31.700 -0.642 0.000 0.780 274 Y N -1.224 119.080 120.300 0.008 0.000 2.524 274 Y HA 0.221 4.771 4.550 -0.000 0.000 0.266 274 Y C 1.307 177.211 175.900 0.006 0.000 1.180 274 Y CA -0.663 57.429 58.100 -0.014 0.000 1.244 274 Y CB -0.421 38.019 38.460 -0.033 0.000 1.125 274 Y HN 0.099 nan 8.280 nan 0.000 0.524 275 C N -3.565 115.818 119.300 0.139 0.000 3.323 275 C HA 0.500 4.960 4.460 -0.000 0.000 0.324 275 C C 0.526 175.615 174.990 0.167 0.000 1.428 275 C CA -0.759 58.356 59.018 0.163 0.000 1.368 275 C CB 1.818 29.682 27.740 0.208 0.000 1.731 275 C HN 0.218 nan 8.230 nan 0.000 0.455 276 D N 0.154 120.680 120.400 0.210 0.000 2.379 276 D HA 0.257 4.897 4.640 -0.000 0.000 0.218 276 D C -0.045 176.410 176.300 0.258 0.000 1.006 276 D CA 1.045 55.203 54.000 0.264 0.000 0.893 276 D CB 0.345 41.334 40.800 0.314 0.000 1.019 276 D HN 0.449 nan 8.370 nan 0.000 0.503 277 L N 0.549 121.924 121.223 0.254 0.000 2.371 277 L HA 0.456 4.796 4.340 -0.000 0.000 0.262 277 L C -0.503 176.564 176.870 0.328 0.000 1.006 277 L CA -0.651 54.350 54.840 0.267 0.000 0.818 277 L CB 2.774 44.999 42.059 0.277 0.000 1.354 277 L HN -0.238 nan 8.230 nan 0.000 0.415 278 I N 0.672 121.454 120.570 0.354 0.000 2.530 278 I HA 0.467 4.637 4.170 -0.000 0.000 0.297 278 I C -1.469 175.013 176.117 0.607 0.000 1.011 278 I CA -0.486 61.086 61.300 0.454 0.000 1.107 278 I CB 1.965 40.207 38.000 0.403 0.000 1.285 278 I HN 0.582 nan 8.210 nan 0.000 0.436 279 W N 8.427 129.941 121.300 0.356 0.000 2.900 279 W HA 0.594 5.254 4.660 -0.000 0.000 0.336 279 W C -1.800 174.778 176.519 0.099 0.000 1.064 279 W CA -1.826 55.679 57.345 0.267 0.000 1.237 279 W CB 1.562 31.171 29.460 0.249 0.000 1.391 279 W HN 0.417 nan 8.180 nan 0.000 0.468 280 M N 5.767 125.507 119.600 0.233 0.000 2.167 280 M HA 0.345 4.825 4.480 -0.000 0.000 0.333 280 M C -0.198 176.051 176.300 -0.084 0.000 1.030 280 M CA -0.211 54.955 55.300 -0.223 0.000 0.963 280 M CB 1.211 33.302 32.600 -0.847 0.000 1.589 280 M HN 0.381 nan 8.290 nan 0.000 0.431 281 E N 3.237 123.297 120.200 -0.233 0.000 2.392 281 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 281 E C -0.234 176.328 176.600 -0.064 0.000 1.024 281 E CA 0.406 56.738 56.400 -0.113 0.000 0.903 281 E CB 1.217 30.743 29.700 -0.290 0.000 0.963 281 E HN 0.771 nan 8.360 nan 0.000 0.432 282 T N -2.095 112.523 114.554 0.106 0.000 2.906 282 T HA 0.302 4.652 4.350 -0.000 0.000 0.295 282 T C 0.866 175.763 174.700 0.327 0.000 1.075 282 T CA -0.460 61.715 62.100 0.124 0.000 1.005 282 T CB 1.395 70.295 68.868 0.053 0.000 1.136 282 T HN 0.247 nan 8.240 nan 0.000 0.498 283 S N 0.183 115.962 115.700 0.133 0.000 2.501 283 S HA 0.291 4.760 4.470 -0.000 0.000 0.220 283 S C 0.446 174.961 174.600 -0.142 0.000 0.997 283 S CA -0.114 58.175 58.200 0.148 0.000 0.919 283 S CB -0.408 62.815 63.200 0.038 0.000 0.778 283 S HN 0.749 nan 8.310 nan 0.000 0.523 284 K N 1.187 121.273 120.400 -0.523 0.000 2.532 284 K HA 0.410 4.730 4.320 -0.000 0.000 0.265 284 K C -3.331 172.587 176.600 -1.137 0.000 0.948 284 K CA -2.174 53.479 56.287 -1.057 0.000 0.842 284 K CB 2.326 34.503 32.500 -0.539 0.000 1.392 284 K HN -0.136 nan 8.250 nan 0.000 0.436 285 P HA 0.065 nan 4.420 nan 0.000 0.260 285 P C -1.326 175.864 177.300 -0.182 0.000 1.651 285 P CA 0.123 62.815 63.100 -0.679 0.000 1.139 285 P CB 0.179 31.077 31.700 -1.336 0.000 1.756 286 D N 3.383 123.773 120.400 -0.018 0.000 2.454 286 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 286 D C 1.258 177.543 176.300 -0.024 0.000 1.129 286 D CA -0.592 53.388 54.000 -0.033 0.000 0.877 286 D CB 0.959 41.708 40.800 -0.085 0.000 1.082 286 D HN 0.040 nan 8.370 nan 0.000 0.537 287 L N 2.445 123.637 121.223 -0.051 0.000 2.127 287 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 287 L C 2.344 179.160 176.870 -0.090 0.000 1.089 287 L CA 1.369 56.103 54.840 -0.177 0.000 0.757 287 L CB -0.236 41.716 42.059 -0.179 0.000 0.899 287 L HN 0.432 nan 8.230 nan 0.000 0.434 288 A N -0.564 122.230 122.820 -0.043 0.000 1.873 288 A HA -0.273 4.047 4.320 -0.000 0.000 0.215 288 A C 2.264 179.859 177.584 0.019 0.000 1.186 288 A CA 1.701 53.730 52.037 -0.012 0.000 0.616 288 A CB -0.587 18.406 19.000 -0.012 0.000 0.823 288 A HN 0.460 nan 8.150 nan 0.000 0.442 289 Q N -0.513 119.299 119.800 0.019 0.000 2.096 289 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 289 Q C 2.182 178.256 176.000 0.123 0.000 0.982 289 Q CA 1.645 57.483 55.803 0.058 0.000 0.850 289 Q CB -0.341 28.415 28.738 0.030 0.000 0.901 289 Q HN 0.608 nan 8.270 nan 0.000 0.422 290 A N 1.172 124.042 122.820 0.085 0.000 1.933 290 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 290 A C 2.094 179.852 177.584 0.290 0.000 1.175 290 A CA 1.613 53.740 52.037 0.150 0.000 0.628 290 A CB -0.631 18.221 19.000 -0.246 0.000 0.814 290 A HN 0.432 nan 8.150 nan 0.000 0.444 291 R N -0.612 119.973 120.500 0.141 0.000 2.073 291 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 291 R C 2.415 178.791 176.300 0.127 0.000 1.120 291 R CA 1.419 57.596 56.100 0.128 0.000 0.967 291 R CB -0.273 30.058 30.300 0.052 0.000 0.862 291 R HN 0.535 nan 8.270 nan 0.000 0.436 292 R N -0.455 120.122 120.500 0.128 0.000 2.081 292 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 292 R C 2.070 178.462 176.300 0.152 0.000 1.131 292 R CA 1.743 57.911 56.100 0.114 0.000 0.960 292 R CB -0.436 29.926 30.300 0.104 0.000 0.856 292 R HN 0.263 nan 8.270 nan 0.000 0.436 293 F N 1.016 121.005 119.950 0.065 0.000 2.102 293 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 293 F C 2.117 177.902 175.800 -0.024 0.000 1.105 293 F CA 1.534 59.569 58.000 0.057 0.000 1.239 293 F CB -0.649 38.437 39.000 0.143 0.000 0.991 293 F HN 0.117 nan 8.300 nan 0.000 0.474 294 A N 0.194 123.010 122.820 -0.007 0.000 1.883 294 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 294 A C 2.134 179.463 177.584 -0.425 0.000 1.186 294 A CA 2.084 53.887 52.037 -0.390 0.000 0.624 294 A CB -1.015 17.884 19.000 -0.168 0.000 0.822 294 A HN 0.587 nan 8.150 nan 0.000 0.444 295 E N -0.504 119.622 120.200 -0.123 0.000 2.110 295 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 295 E C 2.280 178.833 176.600 -0.078 0.000 0.988 295 E CA 0.917 57.294 56.400 -0.038 0.000 0.804 295 E CB -0.258 29.451 29.700 0.016 0.000 0.745 295 E HN 0.636 nan 8.360 nan 0.000 0.458 296 A N 0.790 123.536 122.820 -0.123 0.000 1.929 296 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 296 A C 2.446 179.928 177.584 -0.169 0.000 1.176 296 A CA 0.767 52.740 52.037 -0.108 0.000 0.628 296 A CB -0.371 18.588 19.000 -0.069 0.000 0.816 296 A HN 0.096 nan 8.150 nan 0.000 0.444 297 V N -0.328 119.379 119.914 -0.346 0.000 2.358 297 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 297 V C 2.207 178.237 176.094 -0.105 0.000 1.047 297 V CA 2.211 64.320 62.300 -0.319 0.000 1.035 297 V CB -1.108 30.333 31.823 -0.637 0.000 0.658 297 V HN 0.746 nan 8.190 nan 0.000 0.452 298 H N -0.488 118.522 119.070 -0.099 0.000 2.495 298 H HA -0.113 4.443 4.556 -0.000 0.000 0.287 298 H C 2.330 177.628 175.328 -0.049 0.000 1.033 298 H CA 1.145 57.161 56.048 -0.052 0.000 1.307 298 H CB 0.187 29.913 29.762 -0.060 0.000 1.401 298 H HN 0.331 nan 8.280 nan 0.000 0.555 299 K N 1.090 121.520 120.400 0.049 0.000 2.032 299 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 299 K C 2.285 178.852 176.600 -0.056 0.000 1.048 299 K CA 1.300 57.585 56.287 -0.004 0.000 0.927 299 K CB -0.042 32.446 32.500 -0.020 0.000 0.712 299 K HN 0.237 nan 8.250 nan 0.000 0.441 300 A N -0.209 122.545 122.820 -0.109 0.000 1.935 300 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 300 A C 0.284 177.565 177.584 -0.505 0.000 1.178 300 A CA 0.746 52.602 52.037 -0.301 0.000 0.640 300 A CB -0.081 18.722 19.000 -0.329 0.000 0.825 300 A HN 0.385 nan 8.150 nan 0.000 0.447 301 H N -0.393 118.695 119.070 0.030 0.000 2.569 301 H HA 0.291 4.847 4.556 -0.000 0.000 0.247 301 H C -2.955 172.425 175.328 0.087 0.000 1.346 301 H CA -2.237 53.843 56.048 0.052 0.000 1.502 301 H CB 0.262 30.056 29.762 0.054 0.000 1.512 301 H HN 0.198 nan 8.280 nan 0.000 0.502 302 P HA 0.017 nan 4.420 nan 0.000 0.265 302 P C 1.198 178.481 177.300 -0.028 0.000 1.193 302 P CA 1.084 64.197 63.100 0.021 0.000 0.765 302 P CB 0.673 32.369 31.700 -0.007 0.000 0.823 303 G N 1.250 109.905 108.800 -0.242 0.000 2.184 303 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 303 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 303 G C 0.316 175.179 174.900 -0.062 0.000 0.975 303 G CA 0.115 45.095 45.100 -0.200 0.000 0.642 303 G HN 0.637 nan 8.290 nan 0.000 0.536 304 K N 1.049 121.511 120.400 0.104 0.000 2.447 304 K HA 0.434 4.754 4.320 -0.000 0.000 0.281 304 K C 1.041 177.759 176.600 0.196 0.000 1.031 304 K CA -0.109 56.291 56.287 0.187 0.000 1.019 304 K CB 0.011 32.644 32.500 0.221 0.000 0.918 304 K HN 0.302 nan 8.250 nan 0.000 0.476 305 L N 5.924 127.204 121.223 0.096 0.000 2.397 305 L HA 0.294 4.634 4.340 -0.000 0.000 0.271 305 L C 0.025 176.962 176.870 0.111 0.000 1.148 305 L CA -0.465 54.408 54.840 0.056 0.000 0.825 305 L CB 0.288 42.328 42.059 -0.032 0.000 1.117 305 L HN 0.518 nan 8.230 nan 0.000 0.456 306 L N 2.071 123.345 121.223 0.084 0.000 2.323 306 L HA 0.823 5.162 4.340 -0.000 0.000 0.265 306 L C -0.252 176.819 176.870 0.335 0.000 1.012 306 L CA -0.657 54.265 54.840 0.137 0.000 0.820 306 L CB 2.032 43.929 42.059 -0.270 0.000 1.334 306 L HN 0.673 nan 8.230 nan 0.000 0.427 307 A N 0.981 124.098 122.820 0.495 0.000 2.380 307 A HA 0.759 5.079 4.320 -0.000 0.000 0.315 307 A C -1.985 175.852 177.584 0.421 0.000 1.101 307 A CA -0.378 51.962 52.037 0.505 0.000 0.771 307 A CB 1.499 20.797 19.000 0.496 0.000 1.287 307 A HN 0.619 nan 8.150 nan 0.000 0.436 308 Y N 1.572 121.833 120.300 -0.065 0.000 2.433 308 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 308 Y C -0.400 174.910 175.900 -0.984 0.000 1.026 308 Y CA -0.772 57.087 58.100 -0.402 0.000 1.037 308 Y CB 1.712 39.926 38.460 -0.409 0.000 1.245 308 Y HN 0.719 nan 8.280 nan 0.000 0.443 309 N N 4.819 122.733 118.700 -1.310 0.000 2.415 309 N HA 0.137 4.877 4.740 -0.000 0.000 0.246 309 N C -1.310 173.857 175.510 -0.572 0.000 1.078 309 N CA -0.125 52.133 53.050 -1.320 0.000 0.942 309 N CB 0.225 38.344 38.487 -0.613 0.000 1.140 309 N HN 0.611 nan 8.380 nan 0.000 0.501 310 C N 3.028 122.108 119.300 -0.368 0.000 2.262 310 C HA 0.236 4.696 4.460 -0.000 0.000 0.413 310 C C 1.021 176.038 174.990 0.045 0.000 1.019 310 C CA -0.753 58.352 59.018 0.146 0.000 1.320 310 C CB -2.052 25.709 27.740 0.034 0.000 1.657 310 C HN 0.661 nan 8.230 nan 0.000 0.510 311 S N 3.021 118.641 115.700 -0.134 0.000 2.523 311 S HA 0.246 4.716 4.470 -0.000 0.000 0.275 311 S C -1.431 173.004 174.600 -0.275 0.000 1.281 311 S CA -0.964 56.932 58.200 -0.506 0.000 1.050 311 S CB 0.859 63.316 63.200 -1.239 0.000 0.937 311 S HN 0.451 nan 8.310 nan 0.000 0.492 312 P HA 0.056 nan 4.420 nan 0.000 0.239 312 P C 0.676 177.846 177.300 -0.217 0.000 1.184 312 P CA 0.508 63.535 63.100 -0.121 0.000 0.760 312 P CB 0.119 31.720 31.700 -0.165 0.000 0.884 313 S N -1.362 114.084 115.700 -0.423 0.000 2.607 313 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 313 S C 0.445 174.824 174.600 -0.368 0.000 0.969 313 S CA 0.420 58.386 58.200 -0.390 0.000 0.927 313 S CB -0.559 62.388 63.200 -0.421 0.000 0.772 313 S HN 0.040 nan 8.310 nan 0.000 0.533 314 F N 2.399 122.127 119.950 -0.369 0.000 2.385 314 F HA 0.395 4.922 4.527 -0.000 0.000 0.336 314 F C 0.624 176.191 175.800 -0.388 0.000 1.100 314 F CA -2.535 55.153 58.000 -0.521 0.000 1.116 314 F CB 0.162 38.569 39.000 -0.988 0.000 1.166 314 F HN -0.096 nan 8.300 nan 0.000 0.511 315 N N 2.653 121.275 118.700 -0.131 0.000 2.482 315 N HA -0.001 4.739 4.740 -0.000 0.000 0.242 315 N C 0.458 175.882 175.510 -0.143 0.000 1.100 315 N CA -0.175 52.825 53.050 -0.084 0.000 0.946 315 N CB 0.115 38.559 38.487 -0.071 0.000 1.227 315 N HN 0.560 nan 8.380 nan 0.000 0.508 316 W N 3.409 124.647 121.300 -0.104 0.000 2.332 316 W HA -0.039 4.621 4.660 -0.000 0.000 0.321 316 W C 2.044 178.481 176.519 -0.136 0.000 1.219 316 W CA 0.971 58.232 57.345 -0.141 0.000 1.277 316 W CB -0.061 29.297 29.460 -0.170 0.000 1.161 316 W HN 0.469 nan 8.180 nan 0.000 0.476 317 K N 0.310 120.761 120.400 0.086 0.000 2.209 317 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 317 K C 1.948 178.528 176.600 -0.033 0.000 1.048 317 K CA 1.223 57.520 56.287 0.016 0.000 0.940 317 K CB -0.272 32.233 32.500 0.008 0.000 0.729 317 K HN 0.113 nan 8.250 nan 0.000 0.451 318 K N 0.891 121.258 120.400 -0.055 0.000 2.097 318 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 318 K C 1.614 178.146 176.600 -0.114 0.000 1.050 318 K CA 1.103 57.344 56.287 -0.076 0.000 0.938 318 K CB 0.140 32.593 32.500 -0.078 0.000 0.718 318 K HN 0.105 nan 8.250 nan 0.000 0.442 319 N N 0.088 118.684 118.700 -0.173 0.000 2.207 319 N HA 0.012 4.752 4.740 -0.000 0.000 0.182 319 N C 0.269 175.679 175.510 -0.166 0.000 1.020 319 N CA 0.806 53.721 53.050 -0.226 0.000 0.858 319 N CB 0.306 38.547 38.487 -0.410 0.000 0.991 319 N HN 0.099 nan 8.380 nan 0.000 0.427 320 L N 0.872 122.021 121.223 -0.122 0.000 2.393 320 L HA 0.265 4.605 4.340 -0.000 0.000 0.260 320 L C -0.989 175.866 176.870 -0.026 0.000 1.002 320 L CA -1.216 53.583 54.840 -0.069 0.000 0.818 320 L CB 2.175 44.200 42.059 -0.056 0.000 1.369 320 L HN -0.007 nan 8.230 nan 0.000 0.412 321 D N -1.185 119.206 120.400 -0.014 0.000 2.358 321 D HA 0.075 4.715 4.640 -0.000 0.000 0.244 321 D C 0.289 176.593 176.300 0.007 0.000 1.163 321 D CA -0.445 53.552 54.000 -0.006 0.000 0.945 321 D CB 0.784 41.579 40.800 -0.008 0.000 1.152 321 D HN 0.373 nan 8.370 nan 0.000 0.451 322 D N 0.140 120.541 120.400 0.002 0.000 2.149 322 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 322 D C 1.986 178.289 176.300 0.006 0.000 0.990 322 D CA 2.023 56.023 54.000 0.001 0.000 0.839 322 D CB -0.539 40.257 40.800 -0.008 0.000 0.948 322 D HN 0.570 nan 8.370 nan 0.000 0.460 323 A N 0.157 122.981 122.820 0.007 0.000 1.933 323 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 323 A C 2.352 179.952 177.584 0.027 0.000 1.175 323 A CA 2.010 54.054 52.037 0.011 0.000 0.628 323 A CB -0.741 18.262 19.000 0.005 0.000 0.814 323 A HN 0.230 nan 8.150 nan 0.000 0.444 324 T N 0.115 114.693 114.554 0.040 0.000 2.857 324 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 324 T C 1.780 176.564 174.700 0.140 0.000 1.048 324 T CA 1.217 63.367 62.100 0.082 0.000 1.139 324 T CB -0.342 68.572 68.868 0.076 0.000 0.874 324 T HN 0.415 nan 8.240 nan 0.000 0.455 325 I N 1.532 122.156 120.570 0.090 0.000 2.208 325 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 325 I C 2.921 179.062 176.117 0.040 0.000 1.097 325 I CA 1.218 62.559 61.300 0.069 0.000 1.363 325 I CB -0.445 37.569 38.000 0.024 0.000 1.051 325 I HN 0.202 nan 8.210 nan 0.000 0.413 326 A N 1.527 124.361 122.820 0.022 0.000 1.898 326 A HA -0.217 4.102 4.320 -0.000 0.000 0.216 326 A C 2.273 179.869 177.584 0.020 0.000 1.181 326 A CA 1.889 53.929 52.037 0.004 0.000 0.620 326 A CB -0.488 18.512 19.000 -0.001 0.000 0.819 326 A HN 0.555 nan 8.150 nan 0.000 0.442 327 K N -1.760 118.660 120.400 0.034 0.000 2.426 327 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 327 K C 1.580 178.172 176.600 -0.013 0.000 1.028 327 K CA 0.412 56.703 56.287 0.008 0.000 1.047 327 K CB -0.401 32.097 32.500 -0.004 0.000 0.821 327 K HN 0.299 nan 8.250 nan 0.000 0.513 328 F N 2.894 122.774 119.950 -0.118 0.000 2.043 328 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 328 F C 2.418 178.050 175.800 -0.279 0.000 1.118 328 F CA 1.977 59.886 58.000 -0.153 0.000 1.202 328 F CB -0.016 38.946 39.000 -0.063 0.000 0.965 328 F HN 0.098 nan 8.300 nan 0.000 0.482 329 Q N -0.377 119.300 119.800 -0.205 0.000 2.119 329 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 329 Q C 2.343 177.827 176.000 -0.861 0.000 0.972 329 Q CA 1.436 56.888 55.803 -0.586 0.000 0.847 329 Q CB -0.252 28.138 28.738 -0.580 0.000 0.903 329 Q HN 0.483 nan 8.270 nan 0.000 0.433 330 R N 0.434 120.643 120.500 -0.485 0.000 2.073 330 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 330 R C 2.193 178.361 176.300 -0.220 0.000 1.134 330 R CA 1.121 57.078 56.100 -0.239 0.000 0.952 330 R CB -0.005 30.287 30.300 -0.013 0.000 0.850 330 R HN 0.221 nan 8.270 nan 0.000 0.433 331 E N 0.886 120.939 120.200 -0.246 0.000 2.058 331 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 331 E C 2.163 178.601 176.600 -0.269 0.000 0.997 331 E CA 1.075 57.339 56.400 -0.226 0.000 0.801 331 E CB -0.298 29.253 29.700 -0.248 0.000 0.746 331 E HN 0.354 nan 8.360 nan 0.000 0.450 332 L N 0.378 121.320 121.223 -0.468 0.000 2.042 332 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 332 L C 2.552 179.380 176.870 -0.071 0.000 1.076 332 L CA 1.467 56.070 54.840 -0.396 0.000 0.749 332 L CB -0.963 40.650 42.059 -0.743 0.000 0.893 332 L HN 0.224 nan 8.230 nan 0.000 0.432 333 G N -0.390 108.298 108.800 -0.186 0.000 2.476 333 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 333 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 333 G C 1.692 176.640 174.900 0.079 0.000 1.164 333 G CA 0.846 45.964 45.100 0.030 0.000 0.768 333 G HN 0.499 nan 8.290 nan 0.000 0.560 334 A N 0.224 123.063 122.820 0.033 0.000 2.125 334 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 334 A C 2.317 179.925 177.584 0.040 0.000 1.156 334 A CA 1.450 53.506 52.037 0.032 0.000 0.671 334 A CB -0.294 18.712 19.000 0.009 0.000 0.794 334 A HN 0.433 nan 8.150 nan 0.000 0.459 335 M N -1.712 117.931 119.600 0.072 0.000 2.556 335 M HA 0.187 4.667 4.480 -0.000 0.000 0.245 335 M C 1.320 177.674 176.300 0.090 0.000 1.128 335 M CA 0.860 56.226 55.300 0.110 0.000 1.069 335 M CB 0.356 33.076 32.600 0.200 0.000 1.469 335 M HN 0.591 nan 8.290 nan 0.000 0.494 336 G N -0.185 108.652 108.800 0.061 0.000 2.168 336 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.197 336 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.197 336 G C -0.411 174.449 174.900 -0.067 0.000 0.997 336 G CA -0.705 44.401 45.100 0.011 0.000 0.658 336 G HN 0.446 nan 8.290 nan 0.000 0.513 337 Y N 1.599 121.951 120.300 0.087 0.000 2.594 337 Y HA 0.416 4.966 4.550 -0.000 0.000 0.344 337 Y C 1.597 177.562 175.900 0.110 0.000 1.185 337 Y CA -0.311 57.848 58.100 0.098 0.000 1.565 337 Y CB 0.773 39.241 38.460 0.014 0.000 1.415 337 Y HN -0.060 nan 8.280 nan 0.000 0.488 338 K N 1.895 122.439 120.400 0.239 0.000 2.426 338 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 338 K C -0.466 176.335 176.600 0.336 0.000 1.028 338 K CA 0.233 56.657 56.287 0.228 0.000 1.047 338 K CB 0.294 32.844 32.500 0.083 0.000 0.821 338 K HN 0.465 nan 8.250 nan 0.000 0.513 339 F N 1.797 121.874 119.950 0.211 0.000 2.499 339 F HA 0.257 4.784 4.527 -0.000 0.000 0.333 339 F C -0.956 175.017 175.800 0.290 0.000 1.138 339 F CA -0.639 57.501 58.000 0.234 0.000 0.945 339 F CB 1.238 40.354 39.000 0.194 0.000 1.181 339 F HN -0.188 nan 8.300 nan 0.000 0.435 340 Q N 6.693 126.276 119.800 -0.362 0.000 2.372 340 Q HA 0.573 4.913 4.340 -0.000 0.000 0.273 340 Q C -1.685 174.060 176.000 -0.425 0.000 1.078 340 Q CA -0.983 54.635 55.803 -0.309 0.000 0.806 340 Q CB 3.162 31.794 28.738 -0.177 0.000 1.332 340 Q HN 0.616 nan 8.270 nan 0.000 0.435 341 F N -1.098 118.533 119.950 -0.532 0.000 2.608 341 F HA 0.603 5.130 4.527 -0.000 0.000 0.309 341 F C -1.189 174.388 175.800 -0.371 0.000 1.103 341 F CA -1.258 56.425 58.000 -0.527 0.000 0.954 341 F CB 0.874 39.411 39.000 -0.772 0.000 1.267 341 F HN 0.349 nan 8.300 nan 0.000 0.444 342 I N 3.654 124.135 120.570 -0.148 0.000 2.282 342 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 342 I C 1.159 177.282 176.117 0.011 0.000 1.090 342 I CA -0.231 60.990 61.300 -0.132 0.000 1.231 342 I CB 1.469 39.399 38.000 -0.116 0.000 1.434 342 I HN 0.990 nan 8.210 nan 0.000 0.487 343 T N 4.001 118.553 114.554 -0.004 0.000 2.635 343 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 343 T C 1.170 176.006 174.700 0.228 0.000 1.040 343 T CA 1.217 63.444 62.100 0.211 0.000 1.156 343 T CB -0.183 68.799 68.868 0.190 0.000 0.863 343 T HN 0.514 nan 8.240 nan 0.000 0.430 344 L N 0.900 122.155 121.223 0.054 0.000 2.848 344 L HA 0.532 4.872 4.340 -0.000 0.000 0.240 344 L C 2.519 179.514 176.870 0.209 0.000 1.232 344 L CA -0.074 54.790 54.840 0.040 0.000 1.031 344 L CB -0.428 41.453 42.059 -0.296 0.000 1.338 344 L HN 0.321 nan 8.230 nan 0.000 0.509 345 A N 0.757 123.680 122.820 0.172 0.000 1.933 345 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 345 A C 2.321 180.014 177.584 0.181 0.000 1.175 345 A CA 1.866 53.992 52.037 0.150 0.000 0.628 345 A CB -0.636 18.418 19.000 0.091 0.000 0.814 345 A HN 0.472 nan 8.150 nan 0.000 0.444 346 G N -1.410 107.509 108.800 0.198 0.000 2.408 346 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 346 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 346 G C 1.460 176.475 174.900 0.192 0.000 1.150 346 G CA 1.039 46.247 45.100 0.180 0.000 0.776 346 G HN 0.519 nan 8.290 nan 0.000 0.542 347 F N 1.012 121.004 119.950 0.070 0.000 2.075 347 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 347 F C 2.717 178.491 175.800 -0.044 0.000 1.113 347 F CA 1.881 59.891 58.000 0.017 0.000 1.218 347 F CB -0.195 38.788 39.000 -0.028 0.000 0.984 347 F HN 0.160 nan 8.300 nan 0.000 0.472 348 H N -0.474 118.717 119.070 0.201 0.000 2.389 348 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 348 H C 2.247 177.589 175.328 0.023 0.000 1.081 348 H CA 1.504 57.591 56.048 0.065 0.000 1.345 348 H CB -0.359 29.472 29.762 0.115 0.000 1.393 348 H HN 0.345 nan 8.280 nan 0.000 0.520 349 Q N 1.294 121.185 119.800 0.151 0.000 2.046 349 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 349 Q C 2.595 178.643 176.000 0.080 0.000 0.975 349 Q CA 0.917 56.796 55.803 0.126 0.000 0.836 349 Q CB -0.603 28.195 28.738 0.100 0.000 0.896 349 Q HN 0.474 nan 8.270 nan 0.000 0.428 350 L N 0.700 121.928 121.223 0.010 0.000 2.017 350 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 350 L C 1.907 178.733 176.870 -0.074 0.000 1.073 350 L CA 1.458 56.281 54.840 -0.029 0.000 0.745 350 L CB -0.315 41.721 42.059 -0.039 0.000 0.894 350 L HN 0.202 nan 8.230 nan 0.000 0.432 351 N N -1.042 117.542 118.700 -0.192 0.000 2.171 351 N HA -0.220 4.520 4.740 -0.000 0.000 0.184 351 N C 1.816 177.330 175.510 0.007 0.000 1.021 351 N CA 1.541 54.477 53.050 -0.190 0.000 0.854 351 N CB -0.315 37.868 38.487 -0.507 0.000 0.994 351 N HN 0.434 nan 8.380 nan 0.000 0.426 352 Y N 1.825 122.103 120.300 -0.036 0.000 2.163 352 Y HA -0.061 4.488 4.550 -0.000 0.000 0.288 352 Y C 2.394 178.346 175.900 0.086 0.000 1.136 352 Y CA 1.821 59.953 58.100 0.053 0.000 1.147 352 Y CB -0.763 37.728 38.460 0.051 0.000 0.987 352 Y HN -0.037 nan 8.280 nan 0.000 0.509 353 G N 0.215 109.009 108.800 -0.011 0.000 2.440 353 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 353 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 353 G C 1.572 176.396 174.900 -0.126 0.000 1.154 353 G CA 1.247 46.286 45.100 -0.102 0.000 0.767 353 G HN 0.450 nan 8.290 nan 0.000 0.552 354 M N -0.312 119.252 119.600 -0.060 0.000 2.236 354 M HA 0.257 4.737 4.480 -0.000 0.000 0.266 354 M C 2.042 178.311 176.300 -0.052 0.000 1.070 354 M CA 0.692 55.961 55.300 -0.051 0.000 1.137 354 M CB -0.626 31.958 32.600 -0.026 0.000 1.378 354 M HN 0.216 nan 8.290 nan 0.000 0.426 355 F N 0.659 120.521 119.950 -0.148 0.000 2.134 355 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 355 F C 2.024 177.729 175.800 -0.158 0.000 1.097 355 F CA 1.738 59.664 58.000 -0.123 0.000 1.264 355 F CB -0.107 38.834 39.000 -0.099 0.000 1.001 355 F HN 0.149 nan 8.300 nan 0.000 0.479 356 E N 0.240 120.305 120.200 -0.225 0.000 2.072 356 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 356 E C 2.199 178.659 176.600 -0.232 0.000 0.982 356 E CA 0.957 57.183 56.400 -0.289 0.000 0.803 356 E CB -0.776 28.680 29.700 -0.406 0.000 0.755 356 E HN 0.423 nan 8.360 nan 0.000 0.453 357 L N 1.109 122.220 121.223 -0.186 0.000 2.042 357 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 357 L C 2.168 178.983 176.870 -0.092 0.000 1.076 357 L CA 2.154 56.925 54.840 -0.115 0.000 0.749 357 L CB -0.627 41.378 42.059 -0.089 0.000 0.893 357 L HN 0.032 nan 8.230 nan 0.000 0.432 358 A N -0.672 122.058 122.820 -0.150 0.000 1.929 358 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 358 A C 2.516 180.022 177.584 -0.131 0.000 1.176 358 A CA 1.478 53.456 52.037 -0.097 0.000 0.628 358 A CB -0.583 18.338 19.000 -0.131 0.000 0.816 358 A HN 0.500 nan 8.150 nan 0.000 0.444 359 R N -0.515 119.789 120.500 -0.326 0.000 2.073 359 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 359 R C 2.260 178.483 176.300 -0.127 0.000 1.134 359 R CA 1.579 57.496 56.100 -0.305 0.000 0.952 359 R CB -0.674 29.344 30.300 -0.470 0.000 0.850 359 R HN 0.448 nan 8.270 nan 0.000 0.433 360 G N -0.519 108.229 108.800 -0.085 0.000 2.422 360 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 360 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 360 G C 1.212 176.143 174.900 0.051 0.000 1.146 360 G CA 0.737 45.827 45.100 -0.016 0.000 0.769 360 G HN 0.433 nan 8.290 nan 0.000 0.547 361 Y N 1.325 121.583 120.300 -0.069 0.000 2.184 361 Y HA -0.005 4.545 4.550 -0.000 0.000 0.290 361 Y C 2.725 178.597 175.900 -0.047 0.000 1.129 361 Y CA 1.824 59.901 58.100 -0.039 0.000 1.144 361 Y CB -0.354 38.085 38.460 -0.034 0.000 0.995 361 Y HN 0.194 nan 8.280 nan 0.000 0.513 362 K N 0.113 120.481 120.400 -0.053 0.000 2.015 362 K HA -0.300 4.020 4.320 -0.000 0.000 0.216 362 K C 1.965 178.490 176.600 -0.126 0.000 1.052 362 K CA 2.373 58.579 56.287 -0.135 0.000 0.937 362 K CB -0.591 31.857 32.500 -0.087 0.000 0.719 362 K HN 0.406 nan 8.250 nan 0.000 0.446 363 D N -0.666 119.687 120.400 -0.078 0.000 2.084 363 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 363 D C 1.326 177.591 176.300 -0.057 0.000 0.990 363 D CA 1.492 55.458 54.000 -0.058 0.000 0.826 363 D CB 0.256 41.033 40.800 -0.037 0.000 0.971 363 D HN 0.232 nan 8.370 nan 0.000 0.453 364 R N -1.406 119.066 120.500 -0.046 0.000 2.531 364 R HA 0.225 4.565 4.340 -0.000 0.000 0.316 364 R C 0.443 176.732 176.300 -0.019 0.000 0.955 364 R CA -0.171 55.914 56.100 -0.024 0.000 1.120 364 R CB 0.739 31.041 30.300 0.005 0.000 1.361 364 R HN 0.002 nan 8.270 nan 0.000 0.534 365 Q N -0.411 119.345 119.800 -0.073 0.000 1.786 365 Q HA -0.288 4.052 4.340 -0.000 0.000 0.369 365 Q C 1.082 177.189 176.000 0.178 0.000 0.796 365 Q CA 2.022 57.770 55.803 -0.093 0.000 0.877 365 Q CB -1.113 27.537 28.738 -0.146 0.000 3.276 365 Q HN 0.054 nan 8.270 nan 0.000 0.718 366 M N -0.297 119.390 119.600 0.146 0.000 2.476 366 M HA 0.084 4.564 4.480 -0.000 0.000 0.262 366 M C 1.968 178.366 176.300 0.163 0.000 1.079 366 M CA 1.778 57.196 55.300 0.197 0.000 1.104 366 M CB -1.382 31.304 32.600 0.143 0.000 1.409 366 M HN 0.585 nan 8.290 nan 0.000 0.467 367 A N 0.466 123.349 122.820 0.104 0.000 1.902 367 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 367 A C 2.455 180.083 177.584 0.073 0.000 1.181 367 A CA 2.032 54.113 52.037 0.072 0.000 0.623 367 A CB -0.766 18.259 19.000 0.042 0.000 0.818 367 A HN 0.458 nan 8.150 nan 0.000 0.443 368 A N -1.862 121.018 122.820 0.100 0.000 1.898 368 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 368 A C 2.150 179.767 177.584 0.056 0.000 1.181 368 A CA 1.553 53.636 52.037 0.075 0.000 0.620 368 A CB -0.748 18.314 19.000 0.102 0.000 0.819 368 A HN 0.678 nan 8.150 nan 0.000 0.442 369 Y N 0.137 120.462 120.300 0.041 0.000 2.242 369 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 369 Y C 2.928 178.829 175.900 0.002 0.000 1.137 369 Y CA 1.603 59.701 58.100 -0.004 0.000 1.181 369 Y CB -0.136 38.314 38.460 -0.017 0.000 0.989 369 Y HN 0.333 nan 8.280 nan 0.000 0.527 370 S N -0.160 115.568 115.700 0.047 0.000 2.383 370 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 370 S C 1.779 176.334 174.600 -0.074 0.000 1.026 370 S CA 1.545 59.752 58.200 0.012 0.000 0.981 370 S CB -0.281 62.966 63.200 0.079 0.000 0.818 370 S HN 0.627 nan 8.310 nan 0.000 0.472 371 E N 0.423 120.581 120.200 -0.071 0.000 2.070 371 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 371 E C 1.990 178.493 176.600 -0.162 0.000 1.004 371 E CA 1.535 57.884 56.400 -0.085 0.000 0.805 371 E CB -0.273 29.392 29.700 -0.058 0.000 0.744 371 E HN 0.397 nan 8.360 nan 0.000 0.451 372 L N 1.064 122.115 121.223 -0.287 0.000 2.027 372 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 372 L C 2.331 178.972 176.870 -0.381 0.000 1.074 372 L CA 1.882 56.504 54.840 -0.362 0.000 0.745 372 L CB -0.498 41.257 42.059 -0.507 0.000 0.898 372 L HN 0.089 nan 8.230 nan 0.000 0.433 373 Q N -1.427 118.088 119.800 -0.474 0.000 2.124 373 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 373 Q C 2.128 177.890 176.000 -0.396 0.000 0.977 373 Q CA 1.511 57.060 55.803 -0.423 0.000 0.850 373 Q CB 0.007 28.582 28.738 -0.271 0.000 0.901 373 Q HN 0.575 nan 8.270 nan 0.000 0.429 374 Q N -0.352 119.363 119.800 -0.141 0.000 2.083 374 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 374 Q C 2.020 178.028 176.000 0.012 0.000 0.969 374 Q CA 1.317 57.153 55.803 0.056 0.000 0.838 374 Q CB -0.368 28.415 28.738 0.075 0.000 0.900 374 Q HN 0.464 nan 8.270 nan 0.000 0.436 375 A N 1.304 124.079 122.820 -0.076 0.000 1.940 375 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 375 A C 1.994 179.504 177.584 -0.124 0.000 1.176 375 A CA 1.673 53.657 52.037 -0.089 0.000 0.631 375 A CB -0.439 18.486 19.000 -0.125 0.000 0.814 375 A HN 0.407 nan 8.150 nan 0.000 0.446 376 E N -1.144 118.940 120.200 -0.193 0.000 2.047 376 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 376 E C 1.733 178.366 176.600 0.055 0.000 0.987 376 E CA 1.233 57.527 56.400 -0.176 0.000 0.799 376 E CB -0.315 29.318 29.700 -0.111 0.000 0.752 376 E HN 0.641 nan 8.360 nan 0.000 0.449 377 F N 1.040 121.054 119.950 0.107 0.000 2.126 377 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 377 F C 2.459 178.304 175.800 0.075 0.000 1.096 377 F CA 1.142 59.207 58.000 0.107 0.000 1.255 377 F CB -1.034 38.002 39.000 0.060 0.000 0.997 377 F HN 0.008 nan 8.300 nan 0.000 0.479 378 A N -0.245 122.701 122.820 0.210 0.000 1.972 378 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 378 A C 2.343 179.980 177.584 0.089 0.000 1.169 378 A CA 1.549 53.655 52.037 0.116 0.000 0.635 378 A CB -1.188 17.849 19.000 0.061 0.000 0.810 378 A HN 0.285 nan 8.150 nan 0.000 0.446 379 A N -0.327 122.530 122.820 0.062 0.000 2.168 379 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 379 A C 1.716 179.400 177.584 0.167 0.000 1.152 379 A CA 1.105 53.169 52.037 0.044 0.000 0.716 379 A CB -0.398 18.521 19.000 -0.135 0.000 0.794 379 A HN 0.647 nan 8.150 nan 0.000 0.465 380 E N 0.046 120.383 120.200 0.228 0.000 2.153 380 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 380 E C 2.145 178.833 176.600 0.147 0.000 0.988 380 E CA 0.805 57.343 56.400 0.231 0.000 0.811 380 E CB -0.238 29.612 29.700 0.249 0.000 0.746 380 E HN 0.646 nan 8.360 nan 0.000 0.466 381 A N 1.512 124.401 122.820 0.114 0.000 2.070 381 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 381 A C 1.235 178.860 177.584 0.069 0.000 1.159 381 A CA 1.274 53.357 52.037 0.077 0.000 0.656 381 A CB 0.019 19.054 19.000 0.057 0.000 0.800 381 A HN 0.073 nan 8.150 nan 0.000 0.453 382 D N -1.575 118.873 120.400 0.080 0.000 2.424 382 D HA 0.335 4.975 4.640 -0.000 0.000 0.220 382 D C 1.120 177.471 176.300 0.085 0.000 1.150 382 D CA 0.835 54.874 54.000 0.066 0.000 0.831 382 D CB 0.265 41.095 40.800 0.050 0.000 0.981 382 D HN 0.540 nan 8.370 nan 0.000 0.500 383 G N 1.065 109.929 108.800 0.106 0.000 2.176 383 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 383 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 383 G C 0.085 175.078 174.900 0.156 0.000 0.986 383 G CA -0.382 44.782 45.100 0.107 0.000 0.643 383 G HN 0.379 nan 8.290 nan 0.000 0.522 384 Y N 2.082 122.415 120.300 0.055 0.000 2.497 384 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 384 Y C 1.719 177.662 175.900 0.072 0.000 1.199 384 Y CA 1.502 59.638 58.100 0.060 0.000 1.425 384 Y CB 1.261 39.751 38.460 0.049 0.000 1.291 384 Y HN 0.338 nan 8.280 nan 0.000 0.562 385 T N 0.307 114.569 114.554 -0.487 0.000 3.009 385 T HA 0.259 4.609 4.350 -0.000 0.000 0.267 385 T C 1.351 175.757 174.700 -0.489 0.000 0.942 385 T CA 0.271 62.167 62.100 -0.339 0.000 0.883 385 T CB -0.200 68.583 68.868 -0.142 0.000 1.192 385 T HN 0.571 nan 8.240 nan 0.000 0.524 386 A N 1.928 124.184 122.820 -0.940 0.000 2.209 386 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 386 A C 2.250 179.700 177.584 -0.223 0.000 1.158 386 A CA 1.347 53.093 52.037 -0.485 0.000 0.742 386 A CB -1.248 17.544 19.000 -0.347 0.000 0.790 386 A HN 0.557 nan 8.150 nan 0.000 0.472 387 T N 0.416 114.867 114.554 -0.173 0.000 2.759 387 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 387 T C 1.022 175.627 174.700 -0.158 0.000 1.042 387 T CA 1.308 63.428 62.100 0.035 0.000 1.140 387 T CB -0.242 68.709 68.868 0.138 0.000 0.864 387 T HN 0.473 nan 8.240 nan 0.000 0.455 388 K N 2.590 122.862 120.400 -0.212 0.000 2.187 388 K HA 0.094 4.414 4.320 -0.000 0.000 0.242 388 K C 1.294 177.690 176.600 -0.340 0.000 1.179 388 K CA -0.226 55.814 56.287 -0.412 0.000 1.097 388 K CB 0.007 32.376 32.500 -0.218 0.000 1.634 388 K HN 0.678 nan 8.250 nan 0.000 0.335 389 H N 0.267 119.201 119.070 -0.226 0.000 2.457 389 H HA -0.088 4.468 4.556 -0.000 0.000 0.294 389 H C 0.836 176.091 175.328 -0.122 0.000 1.064 389 H CA 0.510 56.468 56.048 -0.149 0.000 1.330 389 H CB 0.407 30.101 29.762 -0.113 0.000 1.395 389 H HN 0.399 nan 8.280 nan 0.000 0.541 390 Q N 1.373 121.126 119.800 -0.078 0.000 2.079 390 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 390 Q C 2.496 178.484 176.000 -0.019 0.000 0.974 390 Q CA 0.910 56.715 55.803 0.002 0.000 0.840 390 Q CB -0.319 28.389 28.738 -0.050 0.000 0.898 390 Q HN 0.540 nan 8.270 nan 0.000 0.430 391 R N 1.082 121.541 120.500 -0.069 0.000 2.092 391 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 391 R C 1.946 178.222 176.300 -0.040 0.000 1.119 391 R CA 1.466 57.542 56.100 -0.040 0.000 0.970 391 R CB 0.020 30.288 30.300 -0.054 0.000 0.864 391 R HN 0.134 nan 8.270 nan 0.000 0.440 392 E N 0.260 120.424 120.200 -0.061 0.000 2.118 392 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 392 E C 1.655 178.212 176.600 -0.072 0.000 0.992 392 E CA 1.726 58.080 56.400 -0.078 0.000 0.804 392 E CB 0.123 29.774 29.700 -0.083 0.000 0.741 392 E HN 0.366 nan 8.360 nan 0.000 0.458 393 V N -3.943 115.954 119.914 -0.027 0.000 3.647 393 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 393 V C 1.223 177.341 176.094 0.040 0.000 1.314 393 V CA 0.515 62.806 62.300 -0.015 0.000 1.125 393 V CB 0.109 31.930 31.823 -0.003 0.000 0.907 393 V HN 0.297 nan 8.190 nan 0.000 0.434 394 G N -0.026 108.813 108.800 0.064 0.000 2.143 394 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.175 394 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.175 394 G C 0.468 175.549 174.900 0.303 0.000 1.004 394 G CA 0.347 45.551 45.100 0.173 0.000 0.671 394 G HN 0.448 nan 8.290 nan 0.000 0.512 395 T N 0.322 114.983 114.554 0.180 0.000 2.759 395 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 395 T C 2.546 177.338 174.700 0.153 0.000 1.042 395 T CA 2.220 64.418 62.100 0.165 0.000 1.140 395 T CB -0.375 68.539 68.868 0.077 0.000 0.864 395 T HN 0.946 nan 8.240 nan 0.000 0.455 396 G N -0.042 108.823 108.800 0.109 0.000 2.422 396 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 396 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 396 G C 1.365 176.309 174.900 0.073 0.000 1.146 396 G CA 0.650 45.793 45.100 0.072 0.000 0.769 396 G HN 0.560 nan 8.290 nan 0.000 0.547 397 Y N 0.551 120.837 120.300 -0.023 0.000 2.163 397 Y HA -0.008 4.542 4.550 -0.000 0.000 0.288 397 Y C 2.326 178.114 175.900 -0.187 0.000 1.136 397 Y CA 1.418 59.441 58.100 -0.128 0.000 1.147 397 Y CB -0.269 38.068 38.460 -0.205 0.000 0.987 397 Y HN 0.150 nan 8.280 nan 0.000 0.509 398 F N 0.697 120.646 119.950 -0.001 0.000 2.234 398 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 398 F C 2.117 177.850 175.800 -0.112 0.000 1.087 398 F CA 1.639 59.590 58.000 -0.081 0.000 1.340 398 F CB -0.513 38.507 39.000 0.033 0.000 1.031 398 F HN 0.079 nan 8.300 nan 0.000 0.500 399 D N 0.145 120.586 120.400 0.069 0.000 2.123 399 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 399 D C 2.358 178.618 176.300 -0.066 0.000 0.992 399 D CA 1.497 55.503 54.000 0.010 0.000 0.833 399 D CB -0.601 40.208 40.800 0.015 0.000 0.954 399 D HN 0.227 nan 8.370 nan 0.000 0.455 400 A N 0.379 123.115 122.820 -0.140 0.000 1.972 400 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 400 A C 2.498 179.941 177.584 -0.235 0.000 1.169 400 A CA 1.125 53.053 52.037 -0.181 0.000 0.635 400 A CB -0.607 18.267 19.000 -0.210 0.000 0.810 400 A HN 0.153 nan 8.150 nan 0.000 0.446 401 V N -0.343 119.360 119.914 -0.352 0.000 2.295 401 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 401 V C 2.767 178.792 176.094 -0.115 0.000 1.049 401 V CA 2.304 64.433 62.300 -0.285 0.000 1.024 401 V CB -0.900 30.707 31.823 -0.359 0.000 0.648 401 V HN 0.546 nan 8.190 nan 0.000 0.447 402 S N 0.021 115.687 115.700 -0.056 0.000 2.370 402 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 402 S C 1.906 176.488 174.600 -0.029 0.000 1.033 402 S CA 1.552 59.742 58.200 -0.016 0.000 1.011 402 S CB -0.377 62.829 63.200 0.011 0.000 0.852 402 S HN 0.457 nan 8.310 nan 0.000 0.457 403 L N 0.813 122.010 121.223 -0.043 0.000 2.093 403 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 403 L C 2.711 179.557 176.870 -0.041 0.000 1.085 403 L CA 1.093 55.911 54.840 -0.037 0.000 0.755 403 L CB -0.593 41.443 42.059 -0.038 0.000 0.904 403 L HN 0.320 nan 8.230 nan 0.000 0.435 404 A N 0.304 123.089 122.820 -0.059 0.000 1.873 404 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 404 A C 2.194 179.757 177.584 -0.036 0.000 1.186 404 A CA 1.285 53.291 52.037 -0.052 0.000 0.616 404 A CB -0.612 18.345 19.000 -0.072 0.000 0.823 404 A HN 0.318 nan 8.150 nan 0.000 0.442 405 I N 0.367 120.916 120.570 -0.035 0.000 2.264 405 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 405 I C 2.137 178.246 176.117 -0.014 0.000 1.111 405 I CA 1.831 63.119 61.300 -0.020 0.000 1.382 405 I CB -0.208 37.785 38.000 -0.012 0.000 1.060 405 I HN 0.533 nan 8.210 nan 0.000 0.418 406 T N -2.343 112.203 114.554 -0.015 0.000 3.176 406 T HA 0.358 4.708 4.350 -0.000 0.000 0.263 406 T C 1.229 175.922 174.700 -0.011 0.000 1.021 406 T CA 0.143 62.237 62.100 -0.010 0.000 0.905 406 T CB 0.284 69.148 68.868 -0.008 0.000 1.057 406 T HN 0.465 nan 8.240 nan 0.000 0.558 407 G N 1.007 109.799 108.800 -0.014 0.000 2.366 407 G HA2 0.108 4.068 3.960 -0.000 0.000 0.299 407 G HA3 0.108 4.068 3.960 -0.000 0.000 0.299 407 G C 1.136 176.029 174.900 -0.012 0.000 1.020 407 G CA 0.304 45.396 45.100 -0.013 0.000 1.026 407 G HN 1.789 nan 8.290 nan 0.000 0.512 408 G N -1.874 106.917 108.800 -0.015 0.000 2.179 408 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 408 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 408 G C 0.980 175.874 174.900 -0.009 0.000 0.977 408 G CA 1.180 46.272 45.100 -0.013 0.000 0.641 408 G HN 0.816 nan 8.290 nan 0.000 0.533 409 Q N 0.212 120.007 119.800 -0.008 0.000 2.384 409 Q HA 0.250 4.590 4.340 -0.000 0.000 0.207 409 Q C 1.536 177.534 176.000 -0.004 0.000 0.904 409 Q CA 0.757 56.556 55.803 -0.005 0.000 0.933 409 Q CB 0.398 29.134 28.738 -0.004 0.000 1.077 409 Q HN 0.610 nan 8.270 nan 0.000 0.522 410 S N 0.361 116.058 115.700 -0.004 0.000 2.558 410 S HA 0.002 4.472 4.470 -0.000 0.000 0.293 410 S C 0.999 175.599 174.600 -0.000 0.000 1.292 410 S CA 0.024 58.223 58.200 -0.002 0.000 1.063 410 S CB 0.543 63.742 63.200 -0.001 0.000 0.831 410 S HN 0.197 nan 8.310 nan 0.000 0.499 411 S N 2.395 118.095 115.700 0.001 0.000 2.528 411 S HA 0.042 4.512 4.470 -0.000 0.000 0.219 411 S C 1.285 175.887 174.600 0.003 0.000 0.985 411 S CA 0.633 58.834 58.200 0.002 0.000 0.914 411 S CB 0.160 63.361 63.200 0.001 0.000 0.776 411 S HN 0.959 nan 8.310 nan 0.000 0.526 412 T N 0.660 115.216 114.554 0.003 0.000 3.296 412 T HA 0.188 4.538 4.350 -0.000 0.000 0.285 412 T C 0.436 175.141 174.700 0.007 0.000 1.014 412 T CA -0.482 61.621 62.100 0.004 0.000 0.920 412 T CB -0.259 68.610 68.868 0.002 0.000 1.143 412 T HN 0.275 nan 8.240 nan 0.000 0.522 413 T N -0.973 113.586 114.554 0.008 0.000 2.860 413 T HA 0.670 5.020 4.350 -0.000 0.000 0.299 413 T C 1.392 176.100 174.700 0.014 0.000 1.045 413 T CA -0.190 61.918 62.100 0.013 0.000 1.071 413 T CB 1.452 70.325 68.868 0.009 0.000 0.985 413 T HN 0.246 nan 8.240 nan 0.000 0.537 414 A N 1.896 124.728 122.820 0.019 0.000 1.993 414 A HA 0.219 4.539 4.320 -0.000 0.000 0.207 414 A C 2.321 179.915 177.584 0.017 0.000 1.224 414 A CA 0.003 52.051 52.037 0.018 0.000 0.749 414 A CB -0.365 18.648 19.000 0.023 0.000 0.884 414 A HN 0.723 nan 8.150 nan 0.000 0.467 415 M N 0.518 120.129 119.600 0.018 0.000 2.132 415 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 415 M C 2.554 178.862 176.300 0.013 0.000 1.065 415 M CA 1.972 57.280 55.300 0.012 0.000 1.122 415 M CB -1.324 31.284 32.600 0.012 0.000 1.365 415 M HN 0.522 nan 8.290 nan 0.000 0.411 416 K N 0.788 121.196 120.400 0.013 0.000 2.032 416 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 416 K C 1.547 178.158 176.600 0.018 0.000 1.048 416 K CA 1.805 58.101 56.287 0.014 0.000 0.927 416 K CB -1.116 31.391 32.500 0.011 0.000 0.712 416 K HN 0.613 nan 8.250 nan 0.000 0.441 417 E N 1.121 121.331 120.200 0.018 0.000 2.394 417 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 417 E C -0.042 176.573 176.600 0.026 0.000 1.044 417 E CA -0.014 56.398 56.400 0.021 0.000 0.939 417 E CB 0.267 29.977 29.700 0.017 0.000 1.089 417 E HN 0.649 nan 8.360 nan 0.000 0.456 418 S N -0.459 115.256 115.700 0.026 0.000 2.632 418 S HA 0.060 4.530 4.470 -0.000 0.000 0.267 418 S C 1.487 176.117 174.600 0.050 0.000 1.276 418 S CA -0.219 57.999 58.200 0.029 0.000 0.998 418 S CB 1.444 64.651 63.200 0.011 0.000 0.953 418 S HN 0.172 nan 8.310 nan 0.000 0.547 419 T N -2.117 112.478 114.554 0.067 0.000 3.023 419 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 419 T C 1.415 176.225 174.700 0.183 0.000 1.093 419 T CA 1.022 63.195 62.100 0.122 0.000 1.129 419 T CB -0.568 68.389 68.868 0.149 0.000 0.899 419 T HN 0.795 nan 8.240 nan 0.000 0.491 420 E N 1.224 121.456 120.200 0.053 0.000 2.051 420 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 420 E C 2.083 178.746 176.600 0.106 0.000 0.991 420 E CA 1.671 58.040 56.400 -0.052 0.000 0.799 420 E CB -0.437 29.080 29.700 -0.304 0.000 0.748 420 E HN 0.504 nan 8.360 nan 0.000 0.449 421 T N 0.308 114.897 114.554 0.058 0.000 2.746 421 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 421 T C 1.779 176.535 174.700 0.094 0.000 1.039 421 T CA 1.336 63.475 62.100 0.066 0.000 1.142 421 T CB -0.250 68.640 68.868 0.037 0.000 0.866 421 T HN 0.353 nan 8.240 nan 0.000 0.444 422 A N 0.826 123.708 122.820 0.103 0.000 1.930 422 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 422 A C 2.087 179.727 177.584 0.092 0.000 1.176 422 A CA 0.889 52.976 52.037 0.083 0.000 0.632 422 A CB -0.213 18.827 19.000 0.067 0.000 0.819 422 A HN 0.516 nan 8.150 nan 0.000 0.445 423 Q N -2.297 117.607 119.800 0.174 0.000 2.281 423 Q HA 0.274 4.614 4.340 -0.000 0.000 0.215 423 Q C -0.496 175.463 176.000 -0.068 0.000 0.867 423 Q CA 0.016 55.859 55.803 0.067 0.000 0.940 423 Q CB 0.488 29.267 28.738 0.069 0.000 1.111 423 Q HN 0.698 nan 8.270 nan 0.000 0.513 424 F N 0.850 120.812 119.950 0.019 0.000 2.879 424 F HA 0.296 4.823 4.527 -0.000 0.000 0.354 424 F C 0.862 176.659 175.800 -0.005 0.000 1.291 424 F CA -0.733 57.284 58.000 0.028 0.000 1.238 424 F CB 0.215 39.264 39.000 0.082 0.000 1.005 424 F HN -0.173 nan 8.300 nan 0.000 0.508 425 K N 0.000 120.450 120.400 0.084 0.000 2.780 425 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 425 K CA 0.000 56.315 56.287 0.047 0.000 0.838 425 K CB 0.000 32.509 32.500 0.015 0.000 1.064 425 K HN 0.000 nan 8.250 nan 0.000 0.543