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 3fa4_1_H DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQX XXXXXXXXKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 M N 1.693 121.299 119.600 0.010 0.000 2.238 3 M HA 0.367 4.847 4.480 -0.000 0.000 0.347 3 M C 0.560 176.868 176.300 0.013 0.000 1.173 3 M CA -0.041 55.265 55.300 0.010 0.000 1.147 3 M CB 1.285 33.891 32.600 0.010 0.000 1.547 3 M HN 0.314 nan 8.290 nan 0.000 0.455 4 V N 0.525 120.447 119.914 0.014 0.000 3.040 4 V HA 0.893 5.013 4.120 -0.000 0.000 0.312 4 V C -0.790 175.315 176.094 0.019 0.000 1.115 4 V CA -0.538 61.772 62.300 0.017 0.000 0.998 4 V CB 2.100 33.932 31.823 0.015 0.000 1.042 4 V HN 0.854 nan 8.190 nan 0.000 0.433 5 T N 1.501 116.069 114.554 0.024 0.000 2.907 5 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 5 T C 0.967 175.684 174.700 0.028 0.000 1.043 5 T CA 0.114 62.230 62.100 0.027 0.000 1.003 5 T CB 1.756 70.647 68.868 0.037 0.000 1.084 5 T HN 1.708 nan 8.240 nan 0.000 0.483 6 A N 2.154 124.991 122.820 0.028 0.000 2.172 6 A HA 0.339 4.658 4.320 -0.000 0.000 0.216 6 A C 2.382 179.986 177.584 0.034 0.000 1.154 6 A CA 1.563 53.618 52.037 0.029 0.000 0.701 6 A CB -1.018 17.999 19.000 0.028 0.000 0.789 6 A HN 1.135 nan 8.150 nan 0.000 0.465 7 A N -0.678 122.167 122.820 0.042 0.000 1.972 7 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 7 A C 2.251 179.856 177.584 0.035 0.000 1.169 7 A CA 2.214 54.279 52.037 0.047 0.000 0.635 7 A CB -1.004 18.033 19.000 0.062 0.000 0.810 7 A HN 0.411 nan 8.150 nan 0.000 0.446 8 T N 0.239 114.812 114.554 0.032 0.000 2.777 8 T HA -0.126 4.223 4.350 -0.000 0.000 0.266 8 T C 2.372 177.085 174.700 0.022 0.000 1.040 8 T CA 1.949 64.065 62.100 0.026 0.000 1.141 8 T CB -0.341 68.542 68.868 0.025 0.000 0.868 8 T HN 0.794 nan 8.240 nan 0.000 0.444 9 S N 1.452 117.165 115.700 0.022 0.000 2.414 9 S HA 0.045 4.515 4.470 -0.000 0.000 0.227 9 S C 2.038 176.649 174.600 0.018 0.000 1.022 9 S CA 0.287 58.499 58.200 0.020 0.000 0.958 9 S CB -0.610 62.602 63.200 0.020 0.000 0.797 9 S HN 0.250 nan 8.310 nan 0.000 0.493 10 L N 2.142 123.376 121.223 0.018 0.000 2.079 10 L HA 0.095 4.435 4.340 -0.000 0.000 0.210 10 L C 2.649 179.523 176.870 0.007 0.000 1.081 10 L CA 1.870 56.717 54.840 0.012 0.000 0.752 10 L CB -0.864 41.204 42.059 0.016 0.000 0.896 10 L HN 0.367 nan 8.230 nan 0.000 0.433 11 R N -0.926 119.581 120.500 0.012 0.000 2.075 11 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 11 R C 2.402 178.710 176.300 0.014 0.000 1.126 11 R CA 1.252 57.359 56.100 0.012 0.000 0.963 11 R CB -0.112 30.198 30.300 0.018 0.000 0.858 11 R HN 0.342 nan 8.270 nan 0.000 0.435 12 R N -0.188 120.321 120.500 0.016 0.000 2.090 12 R HA -0.002 4.338 4.340 -0.000 0.000 0.228 12 R C 2.296 178.606 176.300 0.016 0.000 1.110 12 R CA 1.117 57.227 56.100 0.017 0.000 0.973 12 R CB -0.311 30.000 30.300 0.017 0.000 0.869 12 R HN 0.231 nan 8.270 nan 0.000 0.440 13 A N 1.505 124.334 122.820 0.014 0.000 1.972 13 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 13 A C 2.161 179.751 177.584 0.011 0.000 1.169 13 A CA 1.102 53.147 52.037 0.014 0.000 0.635 13 A CB -0.456 18.550 19.000 0.010 0.000 0.810 13 A HN 0.175 nan 8.150 nan 0.000 0.446 14 L N -0.845 120.380 121.223 0.003 0.000 2.291 14 L HA -0.125 4.214 4.340 -0.000 0.000 0.214 14 L C 2.235 179.112 176.870 0.012 0.000 1.120 14 L CA 1.065 55.904 54.840 -0.003 0.000 0.799 14 L CB -0.337 41.710 42.059 -0.019 0.000 0.925 14 L HN 0.472 nan 8.230 nan 0.000 0.446 15 E N -0.672 119.539 120.200 0.018 0.000 2.371 15 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 15 E C 0.663 177.279 176.600 0.025 0.000 1.012 15 E CA -0.084 56.331 56.400 0.025 0.000 0.860 15 E CB 0.068 29.783 29.700 0.025 0.000 0.811 15 E HN 0.237 nan 8.360 nan 0.000 0.502 16 N N 1.902 120.616 118.700 0.024 0.000 2.415 16 N HA 0.022 4.761 4.740 -0.000 0.000 0.246 16 N C -1.868 173.661 175.510 0.031 0.000 1.078 16 N CA -1.813 51.252 53.050 0.027 0.000 0.942 16 N CB 1.016 39.519 38.487 0.027 0.000 1.140 16 N HN -0.119 nan 8.380 nan 0.000 0.501 17 P HA -0.078 nan 4.420 nan 0.000 0.229 17 P C 0.024 177.350 177.300 0.043 0.000 1.150 17 P CA 1.008 64.128 63.100 0.034 0.000 0.765 17 P CB 0.515 32.232 31.700 0.028 0.000 0.783 18 D N -0.923 119.504 120.400 0.045 0.000 2.379 18 D HA 0.035 4.674 4.640 -0.000 0.000 0.208 18 D C 0.441 176.788 176.300 0.079 0.000 1.065 18 D CA 0.352 54.384 54.000 0.052 0.000 0.848 18 D CB 0.364 41.187 40.800 0.039 0.000 0.949 18 D HN 0.213 nan 8.370 nan 0.000 0.509 19 S N 0.594 116.343 115.700 0.082 0.000 2.580 19 S HA 0.346 4.816 4.470 -0.000 0.000 0.274 19 S C -0.344 174.364 174.600 0.181 0.000 1.329 19 S CA -0.593 57.669 58.200 0.104 0.000 1.036 19 S CB 1.199 64.434 63.200 0.057 0.000 0.919 19 S HN 0.080 nan 8.310 nan 0.000 0.515 20 F N 2.007 121.970 119.950 0.022 0.000 2.507 20 F HA 0.582 5.109 4.527 -0.000 0.000 0.328 20 F C -1.107 174.712 175.800 0.031 0.000 1.136 20 F CA -1.473 56.542 58.000 0.025 0.000 0.930 20 F CB 0.745 39.767 39.000 0.035 0.000 1.166 20 F HN 0.506 nan 8.300 nan 0.000 0.436 21 I N 6.929 127.134 120.570 -0.608 0.000 2.336 21 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 21 I C -0.831 174.959 176.117 -0.546 0.000 0.991 21 I CA -1.021 60.033 61.300 -0.411 0.000 1.227 21 I CB 1.511 39.371 38.000 -0.232 0.000 1.366 21 I HN 0.224 nan 8.210 nan 0.000 0.466 22 V N 5.841 125.616 119.914 -0.232 0.000 2.370 22 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 22 V C 0.259 176.354 176.094 0.002 0.000 1.023 22 V CA -0.491 61.765 62.300 -0.074 0.000 0.857 22 V CB 1.388 33.347 31.823 0.227 0.000 0.985 22 V HN 0.836 nan 8.190 nan 0.000 0.443 23 A N 7.909 130.683 122.820 -0.077 0.000 2.323 23 A HA 0.823 5.143 4.320 -0.000 0.000 0.305 23 A C -2.712 174.861 177.584 -0.018 0.000 1.275 23 A CA -1.689 50.326 52.037 -0.037 0.000 0.804 23 A CB 1.098 20.089 19.000 -0.015 0.000 1.152 23 A HN 0.577 nan 8.150 nan 0.000 0.487 24 P HA 0.253 nan 4.420 nan 0.000 0.275 24 P C 0.473 177.821 177.300 0.079 0.000 1.228 24 P CA 0.286 63.323 63.100 -0.105 0.000 0.786 24 P CB 1.098 32.475 31.700 -0.539 0.000 0.927 25 G N 1.336 110.260 108.800 0.206 0.000 2.380 25 G HA2 0.504 4.463 3.960 -0.000 0.000 0.262 25 G HA3 0.504 4.463 3.960 -0.000 0.000 0.262 25 G C -0.281 174.715 174.900 0.160 0.000 1.243 25 G CA -0.360 44.919 45.100 0.298 0.000 0.865 25 G HN 0.499 nan 8.290 nan 0.000 0.513 26 V N 1.050 121.013 119.914 0.083 0.000 2.876 26 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 26 V C -0.118 176.002 176.094 0.042 0.000 1.085 26 V CA -1.036 61.283 62.300 0.033 0.000 0.945 26 V CB 1.607 33.397 31.823 -0.057 0.000 1.017 26 V HN 0.969 nan 8.190 nan 0.000 0.428 27 Y N 0.852 121.112 120.300 -0.067 0.000 2.563 27 Y HA 0.681 5.230 4.550 -0.000 0.000 0.250 27 Y C -0.080 175.775 175.900 -0.075 0.000 1.126 27 Y CA -0.091 57.963 58.100 -0.077 0.000 1.231 27 Y CB 0.233 38.648 38.460 -0.075 0.000 1.288 27 Y HN 0.780 nan 8.280 nan 0.000 0.537 28 D N -0.927 119.184 120.400 -0.482 0.000 2.838 28 D HA 0.290 4.930 4.640 -0.000 0.000 0.334 28 D C 1.181 177.320 176.300 -0.268 0.000 1.315 28 D CA -0.273 53.531 54.000 -0.326 0.000 0.917 28 D CB 0.690 41.291 40.800 -0.332 0.000 1.435 28 D HN 0.014 nan 8.370 nan 0.000 0.517 29 G N -0.333 108.359 108.800 -0.180 0.000 2.402 29 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 29 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 29 G C 1.400 176.225 174.900 -0.125 0.000 1.162 29 G CA 0.563 45.589 45.100 -0.123 0.000 0.777 29 G HN 0.347 nan 8.290 nan 0.000 0.539 30 L N 1.208 122.340 121.223 -0.152 0.000 2.007 30 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 30 L C 3.402 180.182 176.870 -0.150 0.000 1.073 30 L CA 1.817 56.584 54.840 -0.123 0.000 0.744 30 L CB -0.471 41.523 42.059 -0.108 0.000 0.898 30 L HN 0.444 nan 8.230 nan 0.000 0.435 31 S N 0.208 115.740 115.700 -0.280 0.000 2.380 31 S HA -0.276 4.193 4.470 -0.000 0.000 0.229 31 S C 2.041 176.561 174.600 -0.134 0.000 1.043 31 S CA 1.258 59.313 58.200 -0.242 0.000 1.038 31 S CB -0.810 62.117 63.200 -0.455 0.000 0.872 31 S HN 0.491 nan 8.310 nan 0.000 0.456 32 A N 2.480 125.212 122.820 -0.147 0.000 1.898 32 A HA -0.023 4.296 4.320 -0.000 0.000 0.216 32 A C 2.384 179.948 177.584 -0.032 0.000 1.181 32 A CA 1.177 53.168 52.037 -0.076 0.000 0.620 32 A CB -0.530 18.419 19.000 -0.085 0.000 0.819 32 A HN 0.378 nan 8.150 nan 0.000 0.442 33 R N -0.402 120.075 120.500 -0.038 0.000 2.081 33 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 33 R C 2.121 178.428 176.300 0.012 0.000 1.131 33 R CA 1.472 57.566 56.100 -0.010 0.000 0.960 33 R CB -1.115 29.178 30.300 -0.012 0.000 0.856 33 R HN 0.437 nan 8.270 nan 0.000 0.436 34 V N 0.905 120.822 119.914 0.005 0.000 2.323 34 V HA -0.168 3.951 4.120 -0.000 0.000 0.244 34 V C 2.527 178.666 176.094 0.075 0.000 1.041 34 V CA 1.705 64.022 62.300 0.028 0.000 1.025 34 V CB -0.793 31.038 31.823 0.013 0.000 0.656 34 V HN 0.311 nan 8.190 nan 0.000 0.451 35 A N -0.033 122.836 122.820 0.081 0.000 1.883 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 35 A C 2.110 179.835 177.584 0.234 0.000 1.186 35 A CA 1.756 53.899 52.037 0.177 0.000 0.624 35 A CB -0.683 18.365 19.000 0.080 0.000 0.822 35 A HN 0.383 nan 8.150 nan 0.000 0.444 36 L N -0.077 121.225 121.223 0.130 0.000 2.081 36 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 36 L C 2.730 179.646 176.870 0.078 0.000 1.080 36 L CA 2.159 57.062 54.840 0.105 0.000 0.754 36 L CB -1.418 40.675 42.059 0.056 0.000 0.893 36 L HN 0.421 nan 8.230 nan 0.000 0.433 37 S N -1.330 114.409 115.700 0.065 0.000 2.428 37 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 37 S C 1.989 176.602 174.600 0.022 0.000 1.014 37 S CA 0.815 59.037 58.200 0.036 0.000 0.957 37 S CB 0.009 63.228 63.200 0.032 0.000 0.784 37 S HN 0.481 nan 8.310 nan 0.000 0.499 38 A N 0.074 122.924 122.820 0.051 0.000 2.119 38 A HA 0.410 4.730 4.320 -0.000 0.000 0.217 38 A C 1.585 179.064 177.584 -0.175 0.000 1.153 38 A CA 1.080 53.105 52.037 -0.021 0.000 0.692 38 A CB -0.751 18.302 19.000 0.088 0.000 0.799 38 A HN 1.147 nan 8.150 nan 0.000 0.458 39 G N -2.171 106.560 108.800 -0.115 0.000 2.141 39 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.195 39 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.195 39 G C -0.112 174.665 174.900 -0.205 0.000 1.012 39 G CA -0.237 44.772 45.100 -0.151 0.000 0.696 39 G HN 0.279 nan 8.290 nan 0.000 0.508 40 F N 0.905 120.869 119.950 0.023 0.000 2.443 40 F HA 0.352 4.879 4.527 -0.000 0.000 0.353 40 F C 1.315 177.130 175.800 0.025 0.000 1.101 40 F CA -0.213 57.806 58.000 0.031 0.000 1.226 40 F CB 0.882 39.908 39.000 0.044 0.000 1.140 40 F HN -0.044 nan 8.300 nan 0.000 0.557 41 D N 2.081 122.596 120.400 0.192 0.000 2.349 41 D HA 0.215 4.854 4.640 -0.000 0.000 0.224 41 D C 0.180 176.541 176.300 0.102 0.000 1.029 41 D CA 0.475 54.541 54.000 0.111 0.000 0.879 41 D CB 0.313 41.158 40.800 0.075 0.000 0.906 41 D HN 0.449 nan 8.370 nan 0.000 0.528 42 A N -0.069 122.829 122.820 0.129 0.000 2.594 42 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 42 A C -1.343 176.292 177.584 0.086 0.000 1.071 42 A CA -0.625 51.461 52.037 0.082 0.000 0.685 42 A CB 1.129 20.155 19.000 0.043 0.000 1.285 42 A HN 0.047 nan 8.150 nan 0.000 0.405 43 L N 0.502 121.768 121.223 0.072 0.000 2.323 43 L HA 0.626 4.965 4.340 -0.000 0.000 0.265 43 L C -1.131 175.817 176.870 0.130 0.000 1.012 43 L CA -0.859 54.022 54.840 0.068 0.000 0.820 43 L CB 2.067 44.148 42.059 0.037 0.000 1.334 43 L HN 0.778 nan 8.230 nan 0.000 0.427 44 Y N 2.230 122.530 120.300 -0.000 0.000 2.338 44 Y HA 0.433 4.983 4.550 -0.000 0.000 0.328 44 Y C -0.356 175.584 175.900 0.067 0.000 0.965 44 Y CA -1.023 57.099 58.100 0.036 0.000 1.208 44 Y CB 1.566 40.038 38.460 0.020 0.000 1.132 44 Y HN 0.525 nan 8.280 nan 0.000 0.469 45 M N 6.892 126.204 119.600 -0.479 0.000 2.266 45 M HA 0.111 4.591 4.480 -0.000 0.000 0.340 45 M C -0.017 175.811 176.300 -0.788 0.000 1.486 45 M CA 0.231 55.251 55.300 -0.466 0.000 1.209 45 M CB 0.155 32.613 32.600 -0.236 0.000 1.714 45 M HN 0.859 nan 8.290 nan 0.000 0.459 46 T N 3.074 117.334 114.554 -0.490 0.000 2.884 46 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 46 T C 1.203 175.897 174.700 -0.008 0.000 0.998 46 T CA 0.106 62.088 62.100 -0.196 0.000 1.124 46 T CB 1.130 70.090 68.868 0.154 0.000 0.931 46 T HN 0.850 nan 8.240 nan 0.000 0.531 47 G N 2.837 111.693 108.800 0.093 0.000 2.408 47 G HA2 0.115 4.074 3.960 -0.000 0.000 0.215 47 G HA3 0.115 4.074 3.960 -0.000 0.000 0.215 47 G C 1.717 176.697 174.900 0.134 0.000 1.156 47 G CA 0.654 45.828 45.100 0.123 0.000 0.793 47 G HN 0.946 nan 8.290 nan 0.000 0.535 48 A N 1.121 124.047 122.820 0.176 0.000 1.873 48 A HA 0.180 4.499 4.320 -0.000 0.000 0.215 48 A C 2.710 180.340 177.584 0.077 0.000 1.186 48 A CA 2.042 54.180 52.037 0.169 0.000 0.616 48 A CB -1.171 17.998 19.000 0.281 0.000 0.823 48 A HN 0.486 nan 8.150 nan 0.000 0.442 49 G N -0.863 107.967 108.800 0.049 0.000 2.476 49 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.218 49 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.218 49 G C 1.582 176.473 174.900 -0.014 0.000 1.164 49 G CA 1.782 46.827 45.100 -0.091 0.000 0.768 49 G HN 0.435 nan 8.290 nan 0.000 0.560 50 T N 1.482 116.068 114.554 0.054 0.000 2.788 50 T HA 0.054 4.404 4.350 -0.000 0.000 0.268 50 T C 2.790 177.484 174.700 -0.011 0.000 1.044 50 T CA 1.486 63.606 62.100 0.032 0.000 1.139 50 T CB -0.324 68.553 68.868 0.016 0.000 0.867 50 T HN 0.404 nan 8.240 nan 0.000 0.454 51 A N 1.536 124.377 122.820 0.036 0.000 1.873 51 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 51 A C 2.677 180.290 177.584 0.048 0.000 1.186 51 A CA 1.787 53.872 52.037 0.080 0.000 0.616 51 A CB -1.196 17.882 19.000 0.130 0.000 0.823 51 A HN 0.493 nan 8.150 nan 0.000 0.442 52 A N -0.912 121.906 122.820 -0.003 0.000 1.883 52 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 52 A C 2.506 180.064 177.584 -0.044 0.000 1.186 52 A CA 2.388 54.398 52.037 -0.044 0.000 0.624 52 A CB -1.013 17.901 19.000 -0.142 0.000 0.822 52 A HN 0.511 nan 8.150 nan 0.000 0.444 53 S N -0.979 114.697 115.700 -0.040 0.000 2.329 53 S HA -0.126 4.344 4.470 -0.000 0.000 0.215 53 S C 2.142 176.728 174.600 -0.024 0.000 1.031 53 S CA 1.931 60.150 58.200 0.032 0.000 0.985 53 S CB -0.776 62.545 63.200 0.202 0.000 0.917 53 S HN 1.030 nan 8.310 nan 0.000 0.441 54 V N 0.450 120.293 119.914 -0.117 0.000 2.407 54 V HA -0.077 4.042 4.120 -0.000 0.000 0.248 54 V C 1.758 177.679 176.094 -0.289 0.000 1.055 54 V CA 2.147 64.287 62.300 -0.266 0.000 1.049 54 V CB -0.876 30.698 31.823 -0.414 0.000 0.662 54 V HN 0.637 nan 8.190 nan 0.000 0.455 55 H N 0.359 119.437 119.070 0.014 0.000 2.874 55 H HA 0.399 4.954 4.556 -0.001 0.000 0.264 55 H C 1.957 177.288 175.328 0.006 0.000 1.007 55 H CA 0.152 56.205 56.048 0.010 0.000 1.207 55 H CB 0.405 30.174 29.762 0.012 0.000 1.487 55 H HN 0.647 nan 8.280 nan 0.000 0.505 56 G N 1.591 110.443 108.800 0.088 0.000 2.249 56 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 56 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 56 G C 0.161 175.094 174.900 0.054 0.000 1.036 56 G CA 0.815 45.945 45.100 0.051 0.000 0.824 56 G HN 0.446 nan 8.290 nan 0.000 0.504 57 Q N -0.847 118.997 119.800 0.075 0.000 2.433 57 Q HA 0.809 5.149 4.340 -0.000 0.000 0.279 57 Q C 0.341 176.375 176.000 0.058 0.000 1.105 57 Q CA 0.138 55.981 55.803 0.067 0.000 0.815 57 Q CB 1.605 30.396 28.738 0.088 0.000 1.403 57 Q HN 1.036 nan 8.270 nan 0.000 0.435 58 A N 1.197 124.048 122.820 0.051 0.000 2.346 58 A HA 0.181 4.501 4.320 -0.000 0.000 0.252 58 A C -0.374 177.255 177.584 0.076 0.000 1.089 58 A CA -0.097 51.976 52.037 0.060 0.000 0.797 58 A CB 0.073 19.105 19.000 0.055 0.000 1.047 58 A HN 0.771 nan 8.150 nan 0.000 0.494 59 D N 0.584 121.038 120.400 0.090 0.000 2.489 59 D HA 0.282 4.922 4.640 -0.000 0.000 0.237 59 D C -0.055 176.294 176.300 0.082 0.000 1.212 59 D CA 0.524 54.585 54.000 0.101 0.000 1.058 59 D CB -0.521 40.352 40.800 0.123 0.000 1.098 59 D HN 0.374 nan 8.370 nan 0.000 0.509 60 L N 1.460 122.727 121.223 0.073 0.000 3.218 60 L HA 0.335 4.675 4.340 -0.000 0.000 0.279 60 L C 1.350 178.254 176.870 0.056 0.000 1.287 60 L CA -0.410 54.463 54.840 0.055 0.000 1.024 60 L CB 0.427 42.511 42.059 0.041 0.000 1.409 60 L HN 0.475 nan 8.230 nan 0.000 0.580 61 G N 1.283 110.129 108.800 0.077 0.000 2.176 61 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.252 61 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.252 61 G C 0.817 175.764 174.900 0.079 0.000 1.024 61 G CA 0.528 45.678 45.100 0.084 0.000 0.755 61 G HN 0.482 nan 8.290 nan 0.000 0.507 62 I N -2.418 118.196 120.570 0.073 0.000 3.419 62 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 62 I C 1.062 177.209 176.117 0.051 0.000 1.268 62 I CA 0.009 61.322 61.300 0.021 0.000 1.414 62 I CB -0.961 37.016 38.000 -0.038 0.000 1.074 62 I HN 0.183 nan 8.210 nan 0.000 0.457 63 C N 3.783 123.182 119.300 0.165 0.000 2.514 63 C HA 0.442 4.902 4.460 -0.000 0.000 0.392 63 C C 1.564 176.612 174.990 0.097 0.000 1.294 63 C CA -0.219 58.919 59.018 0.200 0.000 1.957 63 C CB 0.497 28.348 27.740 0.184 0.000 2.541 63 C HN 0.587 nan 8.230 nan 0.000 0.569 64 T N 1.017 115.578 114.554 0.012 0.000 2.849 64 T HA 0.309 4.658 4.350 -0.000 0.000 0.276 64 T C 1.063 175.499 174.700 -0.440 0.000 0.971 64 T CA -0.670 61.347 62.100 -0.138 0.000 0.949 64 T CB 0.448 69.274 68.868 -0.070 0.000 1.093 64 T HN 0.408 nan 8.240 nan 0.000 0.545 65 L N 1.419 122.254 121.223 -0.647 0.000 2.042 65 L HA -0.055 4.284 4.340 -0.000 0.000 0.210 65 L C 2.022 178.708 176.870 -0.308 0.000 1.076 65 L CA 1.987 56.385 54.840 -0.737 0.000 0.749 65 L CB -1.745 40.069 42.059 -0.410 0.000 0.893 65 L HN 0.735 nan 8.230 nan 0.000 0.432 66 N N 0.042 118.630 118.700 -0.187 0.000 2.069 66 N HA -0.181 4.558 4.740 -0.000 0.000 0.191 66 N C 1.464 176.922 175.510 -0.087 0.000 1.031 66 N CA 1.664 54.654 53.050 -0.100 0.000 0.852 66 N CB -0.448 38.002 38.487 -0.061 0.000 1.018 66 N HN 0.456 nan 8.380 nan 0.000 0.423 67 D N 0.342 120.694 120.400 -0.079 0.000 2.084 67 D HA -0.102 4.537 4.640 -0.000 0.000 0.194 67 D C 1.980 178.234 176.300 -0.078 0.000 0.990 67 D CA 0.978 54.944 54.000 -0.056 0.000 0.826 67 D CB -0.236 40.572 40.800 0.013 0.000 0.971 67 D HN 0.205 nan 8.370 nan 0.000 0.453 68 M N 0.450 120.004 119.600 -0.078 0.000 2.067 68 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 68 M C 2.233 178.484 176.300 -0.082 0.000 1.069 68 M CA 0.941 56.222 55.300 -0.031 0.000 1.117 68 M CB -0.814 31.824 32.600 0.063 0.000 1.334 68 M HN -0.007 nan 8.290 nan 0.000 0.407 69 R N 0.952 121.413 120.500 -0.065 0.000 2.139 69 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 69 R C 1.906 178.110 176.300 -0.161 0.000 1.145 69 R CA 1.903 57.917 56.100 -0.144 0.000 0.976 69 R CB -0.645 29.650 30.300 -0.009 0.000 0.866 69 R HN 0.396 nan 8.270 nan 0.000 0.449 70 A N 0.935 123.687 122.820 -0.113 0.000 1.858 70 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 70 A C 2.053 179.569 177.584 -0.113 0.000 1.190 70 A CA 1.690 53.667 52.037 -0.099 0.000 0.617 70 A CB -0.728 18.225 19.000 -0.078 0.000 0.827 70 A HN 0.427 nan 8.150 nan 0.000 0.443 71 N N -0.096 118.534 118.700 -0.116 0.000 2.244 71 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 71 N C 1.626 177.052 175.510 -0.140 0.000 1.016 71 N CA 1.546 54.528 53.050 -0.114 0.000 0.866 71 N CB -0.287 38.143 38.487 -0.096 0.000 0.980 71 N HN 0.400 nan 8.380 nan 0.000 0.430 72 A N 0.099 122.799 122.820 -0.200 0.000 1.935 72 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 72 A C 2.081 179.534 177.584 -0.218 0.000 1.178 72 A CA 1.152 53.038 52.037 -0.251 0.000 0.640 72 A CB -0.570 18.158 19.000 -0.454 0.000 0.825 72 A HN 0.453 nan 8.150 nan 0.000 0.447 73 E N 0.044 120.117 120.200 -0.212 0.000 2.085 73 E HA -0.287 4.062 4.350 -0.000 0.000 0.194 73 E C 2.020 178.560 176.600 -0.100 0.000 0.994 73 E CA 2.044 58.359 56.400 -0.141 0.000 0.801 73 E CB -0.264 29.367 29.700 -0.115 0.000 0.743 73 E HN 0.697 nan 8.360 nan 0.000 0.453 74 M N -0.170 119.373 119.600 -0.096 0.000 2.175 74 M HA -0.041 4.438 4.480 -0.000 0.000 0.264 74 M C 1.890 178.146 176.300 -0.073 0.000 1.063 74 M CA 1.614 56.868 55.300 -0.076 0.000 1.119 74 M CB -0.394 32.165 32.600 -0.070 0.000 1.377 74 M HN 0.096 nan 8.290 nan 0.000 0.415 75 I N 0.312 120.830 120.570 -0.087 0.000 2.315 75 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 75 I C 1.982 178.065 176.117 -0.057 0.000 1.117 75 I CA 1.181 62.435 61.300 -0.077 0.000 1.404 75 I CB -0.424 37.522 38.000 -0.091 0.000 1.071 75 I HN 0.395 nan 8.210 nan 0.000 0.419 76 S N 0.595 116.257 115.700 -0.063 0.000 2.447 76 S HA -0.049 4.420 4.470 -0.000 0.000 0.233 76 S C 1.371 175.953 174.600 -0.029 0.000 1.006 76 S CA 0.873 59.048 58.200 -0.042 0.000 0.957 76 S CB -0.205 62.964 63.200 -0.052 0.000 0.773 76 S HN 0.469 nan 8.310 nan 0.000 0.507 77 N N 0.467 119.145 118.700 -0.036 0.000 2.203 77 N HA 0.312 5.051 4.740 -0.000 0.000 0.207 77 N C 1.029 176.525 175.510 -0.023 0.000 1.130 77 N CA 0.024 53.058 53.050 -0.026 0.000 0.861 77 N CB 0.318 38.788 38.487 -0.028 0.000 1.005 77 N HN 0.353 nan 8.380 nan 0.000 0.507 78 I N -0.130 120.425 120.570 -0.025 0.000 2.202 78 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 78 I C 0.929 177.041 176.117 -0.008 0.000 1.091 78 I CA 1.113 62.402 61.300 -0.019 0.000 1.368 78 I CB 0.115 38.101 38.000 -0.023 0.000 1.058 78 I HN -0.069 nan 8.210 nan 0.000 0.410 79 S N 0.392 116.090 115.700 -0.003 0.000 2.542 79 S HA 0.343 4.813 4.470 -0.000 0.000 0.245 79 S C -1.945 172.659 174.600 0.006 0.000 1.325 79 S CA -1.479 56.724 58.200 0.005 0.000 1.176 79 S CB 0.719 63.928 63.200 0.015 0.000 1.045 79 S HN -0.118 nan 8.310 nan 0.000 0.481 80 P HA -0.030 nan 4.420 nan 0.000 0.230 80 P C 1.158 178.464 177.300 0.010 0.000 1.158 80 P CA 0.609 63.711 63.100 0.003 0.000 0.769 80 P CB 0.056 31.756 31.700 0.001 0.000 0.807 81 S N -3.236 112.472 115.700 0.013 0.000 2.524 81 S HA 0.063 4.533 4.470 -0.000 0.000 0.216 81 S C 0.850 175.463 174.600 0.022 0.000 0.987 81 S CA -0.002 58.208 58.200 0.016 0.000 0.909 81 S CB -1.132 62.077 63.200 0.015 0.000 0.781 81 S HN -0.016 nan 8.310 nan 0.000 0.521 82 T N 5.048 119.617 114.554 0.024 0.000 2.729 82 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 82 T C -2.837 171.882 174.700 0.033 0.000 0.928 82 T CA -1.259 60.861 62.100 0.033 0.000 1.045 82 T CB 0.934 69.826 68.868 0.041 0.000 0.902 82 T HN 0.124 nan 8.240 nan 0.000 0.500 83 P HA 0.097 nan 4.420 nan 0.000 0.261 83 P C -0.775 176.553 177.300 0.047 0.000 1.183 83 P CA -0.074 63.050 63.100 0.040 0.000 0.761 83 P CB 0.292 32.014 31.700 0.036 0.000 0.785 84 V N 6.306 126.249 119.914 0.047 0.000 2.347 84 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 84 V C 0.529 176.678 176.094 0.092 0.000 1.021 84 V CA -0.505 61.825 62.300 0.050 0.000 0.847 84 V CB 1.110 32.937 31.823 0.007 0.000 0.990 84 V HN 0.372 nan 8.190 nan 0.000 0.444 85 I N 4.550 125.205 120.570 0.142 0.000 2.352 85 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 85 I C 0.574 176.832 176.117 0.235 0.000 1.036 85 I CA 0.247 61.690 61.300 0.238 0.000 1.336 85 I CB 1.262 39.442 38.000 0.301 0.000 1.407 85 I HN 0.697 nan 8.210 nan 0.000 0.497 86 A N 4.998 127.964 122.820 0.243 0.000 2.342 86 A HA 0.445 4.764 4.320 -0.000 0.000 0.323 86 A C -0.705 176.967 177.584 0.148 0.000 1.125 86 A CA -0.670 51.459 52.037 0.154 0.000 0.785 86 A CB 1.054 20.117 19.000 0.105 0.000 1.221 86 A HN 0.632 nan 8.150 nan 0.000 0.463 87 D N 1.545 121.936 120.400 -0.015 0.000 2.424 87 D HA 0.417 5.057 4.640 -0.000 0.000 0.244 87 D C 0.584 176.911 176.300 0.045 0.000 1.134 87 D CA 0.972 54.846 54.000 -0.211 0.000 0.881 87 D CB 1.212 42.029 40.800 0.028 0.000 1.191 87 D HN 0.553 nan 8.370 nan 0.000 0.445 88 A N 3.703 126.472 122.820 -0.084 0.000 2.624 88 A HA 0.181 4.501 4.320 -0.000 0.000 0.287 88 A C 1.011 178.417 177.584 -0.296 0.000 1.087 88 A CA -0.002 51.990 52.037 -0.075 0.000 0.964 88 A CB 0.155 18.931 19.000 -0.374 0.000 1.231 88 A HN 0.678 nan 8.150 nan 0.000 0.551 89 D N 0.489 120.804 120.400 -0.141 0.000 4.266 89 D HA -0.300 4.340 4.640 -0.000 0.000 0.296 89 D C 1.276 177.439 176.300 -0.229 0.000 0.601 89 D CA 3.128 57.034 54.000 -0.156 0.000 0.963 89 D CB -1.064 39.647 40.800 -0.147 0.000 0.415 89 D HN 0.759 nan 8.370 nan 0.000 0.337 90 T N -2.511 111.791 114.554 -0.420 0.000 3.132 90 T HA 0.500 4.849 4.350 -0.000 0.000 0.274 90 T C 1.282 175.797 174.700 -0.307 0.000 1.011 90 T CA 0.972 62.922 62.100 -0.250 0.000 0.899 90 T CB 0.829 69.606 68.868 -0.150 0.000 1.089 90 T HN 0.969 nan 8.240 nan 0.000 0.543 91 G N 1.502 109.968 108.800 -0.557 0.000 2.162 91 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 91 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 91 G C 0.447 175.196 174.900 -0.252 0.000 0.976 91 G CA 0.178 45.043 45.100 -0.392 0.000 0.655 91 G HN 0.779 nan 8.290 nan 0.000 0.533 92 Y N -2.456 117.814 120.300 -0.049 0.000 4.729 92 Y HA -0.068 4.482 4.550 -0.000 0.000 0.239 92 Y C 1.766 177.654 175.900 -0.021 0.000 1.043 92 Y CA 1.796 59.876 58.100 -0.033 0.000 2.045 92 Y CB -1.492 36.941 38.460 -0.045 0.000 1.599 92 Y HN 1.939 nan 8.280 nan 0.000 0.655 93 G N -1.326 107.487 108.800 0.021 0.000 2.347 93 G HA2 0.425 4.384 3.960 -0.000 0.000 0.224 93 G HA3 0.425 4.384 3.960 -0.000 0.000 0.224 93 G C 0.101 175.006 174.900 0.008 0.000 1.318 93 G CA -0.196 44.919 45.100 0.024 0.000 1.016 93 G HN 0.732 nan 8.290 nan 0.000 0.469 94 G N -0.080 108.728 108.800 0.013 0.000 2.563 94 G HA2 0.541 4.501 3.960 -0.000 0.000 0.283 94 G HA3 0.541 4.501 3.960 -0.000 0.000 0.283 94 G C -0.725 174.179 174.900 0.007 0.000 1.309 94 G CA -0.007 45.099 45.100 0.010 0.000 1.022 94 G HN 0.442 nan 8.290 nan 0.000 0.501 95 P HA -0.156 nan 4.420 nan 0.000 0.219 95 P C 1.768 179.072 177.300 0.007 0.000 1.149 95 P CA 0.967 64.070 63.100 0.006 0.000 0.835 95 P CB 0.137 31.840 31.700 0.005 0.000 0.778 96 I N -2.281 118.294 120.570 0.008 0.000 2.500 96 I HA -0.082 4.088 4.170 -0.000 0.000 0.252 96 I C 2.095 178.218 176.117 0.010 0.000 1.142 96 I CA 1.240 62.546 61.300 0.009 0.000 1.451 96 I CB -0.697 37.309 38.000 0.010 0.000 1.093 96 I HN 0.021 nan 8.210 nan 0.000 0.430 97 M N -0.179 119.429 119.600 0.013 0.000 2.435 97 M HA -0.001 4.478 4.480 -0.000 0.000 0.265 97 M C 2.351 178.652 176.300 0.002 0.000 1.104 97 M CA 0.861 56.174 55.300 0.022 0.000 1.140 97 M CB -0.523 32.106 32.600 0.048 0.000 1.372 97 M HN 0.015 nan 8.290 nan 0.000 0.456 98 V N 0.617 120.524 119.914 -0.013 0.000 2.358 98 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 98 V C 2.724 178.795 176.094 -0.037 0.000 1.047 98 V CA 1.778 64.054 62.300 -0.039 0.000 1.035 98 V CB -1.329 30.488 31.823 -0.010 0.000 0.658 98 V HN 0.436 nan 8.190 nan 0.000 0.452 99 A N 0.180 122.997 122.820 -0.006 0.000 1.883 99 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 99 A C 2.381 179.960 177.584 -0.009 0.000 1.186 99 A CA 2.034 54.073 52.037 0.005 0.000 0.624 99 A CB -0.543 18.465 19.000 0.014 0.000 0.822 99 A HN 0.492 nan 8.150 nan 0.000 0.444 100 R N -0.953 119.541 120.500 -0.010 0.000 2.091 100 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 100 R C 2.311 178.590 176.300 -0.035 0.000 1.136 100 R CA 1.934 58.029 56.100 -0.010 0.000 0.959 100 R CB -0.786 29.514 30.300 -0.000 0.000 0.856 100 R HN 0.579 nan 8.270 nan 0.000 0.437 101 T N 0.002 114.504 114.554 -0.086 0.000 2.746 101 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 101 T C 1.839 176.325 174.700 -0.357 0.000 1.039 101 T CA 1.851 63.813 62.100 -0.231 0.000 1.142 101 T CB -0.321 68.350 68.868 -0.329 0.000 0.866 101 T HN 0.322 nan 8.240 nan 0.000 0.444 102 T N 2.089 116.487 114.554 -0.260 0.000 2.746 102 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 102 T C 1.976 176.699 174.700 0.037 0.000 1.039 102 T CA 1.295 63.332 62.100 -0.106 0.000 1.142 102 T CB -0.274 68.666 68.868 0.121 0.000 0.866 102 T HN 0.536 nan 8.240 nan 0.000 0.444 103 E N 0.860 121.078 120.200 0.031 0.000 2.106 103 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 103 E C 2.537 179.180 176.600 0.072 0.000 0.984 103 E CA 0.750 57.185 56.400 0.058 0.000 0.806 103 E CB -0.068 29.655 29.700 0.038 0.000 0.750 103 E HN 0.519 nan 8.360 nan 0.000 0.458 104 Q N -0.418 119.425 119.800 0.072 0.000 2.079 104 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 104 Q C 1.779 177.877 176.000 0.163 0.000 0.974 104 Q CA 1.133 56.997 55.803 0.102 0.000 0.840 104 Q CB -0.081 28.717 28.738 0.099 0.000 0.898 104 Q HN 0.336 nan 8.270 nan 0.000 0.430 105 Y N 0.755 121.022 120.300 -0.054 0.000 2.181 105 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 105 Y C 2.676 178.603 175.900 0.044 0.000 1.146 105 Y CA 1.107 59.194 58.100 -0.022 0.000 1.164 105 Y CB -0.564 37.845 38.460 -0.085 0.000 0.982 105 Y HN 0.037 nan 8.280 nan 0.000 0.515 106 S N 0.029 115.857 115.700 0.214 0.000 2.354 106 S HA -0.241 4.229 4.470 -0.000 0.000 0.219 106 S C 2.043 176.695 174.600 0.086 0.000 1.035 106 S CA 1.529 59.817 58.200 0.146 0.000 1.037 106 S CB -0.427 62.851 63.200 0.130 0.000 0.956 106 S HN 0.397 nan 8.310 nan 0.000 0.428 107 R N 0.988 121.529 120.500 0.068 0.000 2.174 107 R HA -0.090 4.250 4.340 -0.000 0.000 0.253 107 R C 2.330 178.643 176.300 0.021 0.000 1.165 107 R CA 1.582 57.706 56.100 0.039 0.000 0.984 107 R CB -0.543 29.776 30.300 0.031 0.000 0.873 107 R HN 0.277 nan 8.270 nan 0.000 0.456 108 S N -1.282 114.426 115.700 0.012 0.000 2.496 108 S HA 0.077 4.546 4.470 -0.000 0.000 0.224 108 S C 1.251 175.836 174.600 -0.026 0.000 0.996 108 S CA 0.826 59.010 58.200 -0.028 0.000 0.927 108 S CB 0.787 63.935 63.200 -0.088 0.000 0.774 108 S HN 0.698 nan 8.310 nan 0.000 0.524 109 G N 0.876 109.679 108.800 0.006 0.000 2.159 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 109 G C 0.093 175.006 174.900 0.022 0.000 0.986 109 G CA -0.111 44.997 45.100 0.014 0.000 0.651 109 G HN 0.375 nan 8.290 nan 0.000 0.523 110 V N 0.762 120.692 119.914 0.026 0.000 2.673 110 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 110 V C 1.734 177.904 176.094 0.127 0.000 1.046 110 V CA 1.134 63.471 62.300 0.062 0.000 1.126 110 V CB 1.046 32.900 31.823 0.051 0.000 0.934 110 V HN 0.870 nan 8.190 nan 0.000 0.487 111 A N 3.815 126.702 122.820 0.112 0.000 1.911 111 A HA 0.653 4.973 4.320 -0.000 0.000 0.212 111 A C 1.060 178.712 177.584 0.114 0.000 1.189 111 A CA 1.025 53.122 52.037 0.099 0.000 0.639 111 A CB 0.039 19.079 19.000 0.067 0.000 0.839 111 A HN 1.217 nan 8.150 nan 0.000 0.449 112 A N -1.212 121.700 122.820 0.154 0.000 2.556 112 A HA 0.743 5.063 4.320 -0.000 0.000 0.294 112 A C -0.944 176.813 177.584 0.288 0.000 1.091 112 A CA -0.458 51.652 52.037 0.121 0.000 0.704 112 A CB 0.872 19.914 19.000 0.070 0.000 1.300 112 A HN 1.217 nan 8.150 nan 0.000 0.406 113 F N -1.110 118.946 119.950 0.178 0.000 2.654 113 F HA 0.760 5.287 4.527 -0.000 0.000 0.308 113 F C -0.888 175.008 175.800 0.161 0.000 1.108 113 F CA -0.893 57.206 58.000 0.164 0.000 0.957 113 F CB 0.835 39.924 39.000 0.148 0.000 1.309 113 F HN 0.819 nan 8.300 nan 0.000 0.446 114 H N 1.646 120.956 119.070 0.400 0.000 2.466 114 H HA 0.765 5.321 4.556 -0.000 0.000 0.338 114 H C -0.966 174.527 175.328 0.274 0.000 1.091 114 H CA -1.278 54.937 56.048 0.279 0.000 1.207 114 H CB 1.571 31.537 29.762 0.339 0.000 1.466 114 H HN 0.867 nan 8.280 nan 0.000 0.493 115 I N 0.018 120.790 120.570 0.335 0.000 2.474 115 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 115 I C -0.036 176.215 176.117 0.224 0.000 1.005 115 I CA -0.957 60.481 61.300 0.230 0.000 1.113 115 I CB 1.912 40.033 38.000 0.200 0.000 1.289 115 I HN 0.857 nan 8.210 nan 0.000 0.436 116 E N 3.763 124.036 120.200 0.121 0.000 2.284 116 E HA 0.367 4.716 4.350 -0.000 0.000 0.255 116 E C -0.941 175.644 176.600 -0.025 0.000 1.052 116 E CA -0.597 55.802 56.400 -0.001 0.000 0.904 116 E CB 1.087 30.724 29.700 -0.105 0.000 1.217 116 E HN 0.734 nan 8.360 nan 0.000 0.438 117 D N -0.560 119.653 120.400 -0.311 0.000 2.501 117 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 117 D C -0.052 176.112 176.300 -0.227 0.000 1.198 117 D CA -0.260 53.477 54.000 -0.437 0.000 0.830 117 D CB 0.125 40.279 40.800 -1.076 0.000 1.014 117 D HN 0.301 nan 8.370 nan 0.000 0.496 118 Q N 0.223 119.938 119.800 -0.142 0.000 2.316 118 Q HA 0.417 4.756 4.340 -0.000 0.000 0.215 118 Q C 0.695 176.665 176.000 -0.050 0.000 1.020 118 Q CA -0.945 54.807 55.803 -0.084 0.000 0.970 118 Q CB 1.954 30.652 28.738 -0.067 0.000 1.187 118 Q HN 0.183 nan 8.270 nan 0.000 0.546 119 V N -2.410 117.487 119.914 -0.029 0.000 3.441 119 V HA 0.643 4.763 4.120 -0.000 0.000 0.300 119 V C -0.060 176.025 176.094 -0.015 0.000 1.062 119 V CA -0.282 62.009 62.300 -0.015 0.000 1.064 119 V CB 0.395 32.216 31.823 -0.004 0.000 1.197 119 V HN 0.895 nan 8.190 nan 0.000 0.451 131 I N 3.465 124.034 120.570 -0.002 0.000 2.404 131 I HA 0.818 4.987 4.170 -0.000 0.000 0.293 131 I C -0.330 175.783 176.117 -0.006 0.000 0.992 131 I CA -1.352 59.949 61.300 0.002 0.000 1.149 131 I CB 1.405 39.407 38.000 0.002 0.000 1.315 131 I HN 0.838 nan 8.210 nan 0.000 0.446 132 L N 5.838 127.063 121.223 0.005 0.000 2.720 132 L HA 0.734 5.073 4.340 -0.000 0.000 0.261 132 L C -1.498 175.373 176.870 0.002 0.000 1.046 132 L CA -0.734 54.098 54.840 -0.014 0.000 0.886 132 L CB 1.387 43.422 42.059 -0.041 0.000 1.493 132 L HN 0.300 nan 8.230 nan 0.000 0.407 133 V N 0.986 120.882 119.914 -0.031 0.000 3.096 133 V HA 0.561 4.681 4.120 -0.000 0.000 0.319 133 V C -0.679 175.412 176.094 -0.005 0.000 1.103 133 V CA -0.208 62.090 62.300 -0.004 0.000 1.016 133 V CB 1.892 33.717 31.823 0.003 0.000 1.090 133 V HN 1.193 nan 8.190 nan 0.000 0.449 134 D N 1.091 121.508 120.400 0.029 0.000 2.384 134 D HA 0.002 4.642 4.640 -0.000 0.000 0.244 134 D C 0.938 177.268 176.300 0.050 0.000 1.251 134 D CA 0.531 54.556 54.000 0.041 0.000 0.961 134 D CB 1.437 42.265 40.800 0.047 0.000 1.116 134 D HN 0.664 nan 8.370 nan 0.000 0.484 135 T N -1.536 113.051 114.554 0.055 0.000 2.851 135 T HA -0.170 4.179 4.350 -0.000 0.000 0.262 135 T C 1.157 175.926 174.700 0.115 0.000 1.043 135 T CA 1.785 63.946 62.100 0.102 0.000 1.140 135 T CB -0.679 68.236 68.868 0.079 0.000 0.872 135 T HN 0.542 nan 8.240 nan 0.000 0.446 136 D N 0.665 121.101 120.400 0.060 0.000 2.348 136 D HA 0.004 4.644 4.640 -0.000 0.000 0.216 136 D C 1.899 178.224 176.300 0.041 0.000 0.970 136 D CA 0.740 54.761 54.000 0.036 0.000 0.889 136 D CB -0.701 40.106 40.800 0.013 0.000 0.912 136 D HN 0.347 nan 8.370 nan 0.000 0.524 137 T N -0.472 114.120 114.554 0.064 0.000 2.821 137 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 137 T C 1.254 176.020 174.700 0.111 0.000 1.046 137 T CA 0.821 62.961 62.100 0.067 0.000 1.139 137 T CB -0.381 68.523 68.868 0.059 0.000 0.871 137 T HN 0.245 nan 8.240 nan 0.000 0.454 138 Y N 2.170 122.458 120.300 -0.020 0.000 2.092 138 Y HA -0.114 4.435 4.550 -0.000 0.000 0.282 138 Y C 2.340 178.233 175.900 -0.012 0.000 1.126 138 Y CA 0.508 58.595 58.100 -0.022 0.000 1.111 138 Y CB -0.946 37.492 38.460 -0.035 0.000 0.987 138 Y HN -0.041 nan 8.280 nan 0.000 0.489 139 V N -0.159 119.648 119.914 -0.178 0.000 2.370 139 V HA -0.391 3.728 4.120 -0.000 0.000 0.252 139 V C 2.368 178.376 176.094 -0.144 0.000 1.068 139 V CA 2.453 64.609 62.300 -0.241 0.000 1.061 139 V CB -1.355 30.398 31.823 -0.117 0.000 0.656 139 V HN 0.497 nan 8.190 nan 0.000 0.455 140 T N -0.693 113.822 114.554 -0.065 0.000 2.708 140 T HA -0.191 4.158 4.350 -0.000 0.000 0.266 140 T C 2.075 176.751 174.700 -0.040 0.000 1.037 140 T CA 1.583 63.660 62.100 -0.039 0.000 1.146 140 T CB -0.224 68.638 68.868 -0.010 0.000 0.865 140 T HN 0.451 nan 8.240 nan 0.000 0.435 141 R N 0.278 120.758 120.500 -0.034 0.000 2.113 141 R HA -0.091 4.249 4.340 -0.000 0.000 0.244 141 R C 2.405 178.678 176.300 -0.045 0.000 1.142 141 R CA 1.626 57.713 56.100 -0.021 0.000 0.953 141 R CB -0.600 29.713 30.300 0.021 0.000 0.860 141 R HN 0.404 nan 8.270 nan 0.000 0.438 142 I N -0.035 120.452 120.570 -0.139 0.000 2.163 142 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 142 I C 2.648 178.727 176.117 -0.063 0.000 1.085 142 I CA 1.235 62.457 61.300 -0.130 0.000 1.347 142 I CB -0.174 37.673 38.000 -0.256 0.000 1.044 142 I HN 0.090 nan 8.210 nan 0.000 0.408 143 R N 0.908 121.367 120.500 -0.069 0.000 2.091 143 R HA -0.175 4.164 4.340 -0.000 0.000 0.238 143 R C 2.319 178.613 176.300 -0.010 0.000 1.136 143 R CA 1.716 57.793 56.100 -0.039 0.000 0.959 143 R CB -0.516 29.758 30.300 -0.043 0.000 0.856 143 R HN 0.405 nan 8.270 nan 0.000 0.437 144 A N 0.151 122.969 122.820 -0.004 0.000 1.865 144 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 144 A C 2.350 179.958 177.584 0.039 0.000 1.191 144 A CA 2.043 54.089 52.037 0.014 0.000 0.623 144 A CB -1.163 17.845 19.000 0.012 0.000 0.826 144 A HN 0.494 nan 8.150 nan 0.000 0.444 145 A N -0.763 122.095 122.820 0.065 0.000 1.873 145 A HA 0.023 4.342 4.320 -0.000 0.000 0.215 145 A C 2.209 179.854 177.584 0.102 0.000 1.186 145 A CA 1.790 53.909 52.037 0.137 0.000 0.616 145 A CB -0.970 18.176 19.000 0.244 0.000 0.823 145 A HN 0.469 nan 8.150 nan 0.000 0.442 146 V N 0.026 119.969 119.914 0.048 0.000 2.490 146 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 146 V C 2.519 178.632 176.094 0.031 0.000 1.061 146 V CA 2.180 64.498 62.300 0.029 0.000 1.064 146 V CB -0.937 30.890 31.823 0.006 0.000 0.670 146 V HN 0.643 nan 8.190 nan 0.000 0.461 147 Q N -0.182 119.634 119.800 0.027 0.000 2.187 147 Q HA 0.040 4.380 4.340 -0.000 0.000 0.199 147 Q C 2.411 178.430 176.000 0.032 0.000 0.957 147 Q CA 1.291 57.108 55.803 0.023 0.000 0.857 147 Q CB -0.307 28.439 28.738 0.014 0.000 0.929 147 Q HN 0.648 nan 8.270 nan 0.000 0.453 148 A N 1.991 124.837 122.820 0.044 0.000 1.969 148 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 148 A C 2.071 179.691 177.584 0.060 0.000 1.169 148 A CA 1.450 53.516 52.037 0.049 0.000 0.635 148 A CB -0.390 18.641 19.000 0.052 0.000 0.810 148 A HN 0.377 nan 8.150 nan 0.000 0.445 149 R N -0.622 119.923 120.500 0.076 0.000 2.127 149 R HA 0.003 4.343 4.340 -0.000 0.000 0.217 149 R C 1.820 178.152 176.300 0.054 0.000 1.074 149 R CA 1.286 57.434 56.100 0.079 0.000 0.991 149 R CB -0.451 29.908 30.300 0.099 0.000 0.895 149 R HN 0.542 nan 8.270 nan 0.000 0.450 150 Q N 0.493 120.319 119.800 0.042 0.000 2.172 150 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 150 Q C 2.102 178.119 176.000 0.028 0.000 0.964 150 Q CA 1.154 56.975 55.803 0.031 0.000 0.855 150 Q CB -0.015 28.736 28.738 0.023 0.000 0.918 150 Q HN 0.332 nan 8.270 nan 0.000 0.444 151 R N 1.033 121.550 120.500 0.029 0.000 2.075 151 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 151 R C 2.091 178.407 176.300 0.027 0.000 1.126 151 R CA 1.264 57.379 56.100 0.025 0.000 0.963 151 R CB -0.034 30.281 30.300 0.024 0.000 0.858 151 R HN 0.394 nan 8.270 nan 0.000 0.435 152 I N -3.981 116.610 120.570 0.034 0.000 3.728 152 I HA 0.391 4.561 4.170 -0.000 0.000 0.307 152 I C 0.838 176.976 176.117 0.035 0.000 1.276 152 I CA 0.532 61.853 61.300 0.035 0.000 1.285 152 I CB 0.663 38.688 38.000 0.041 0.000 1.038 152 I HN 0.239 nan 8.210 nan 0.000 0.445 153 G N 1.817 110.638 108.800 0.035 0.000 2.137 153 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 153 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 153 G C 0.271 175.194 174.900 0.040 0.000 1.002 153 G CA 0.353 45.473 45.100 0.033 0.000 0.702 153 G HN 0.626 nan 8.290 nan 0.000 0.515 154 S N -0.352 115.379 115.700 0.051 0.000 2.523 154 S HA 0.473 4.943 4.470 -0.000 0.000 0.275 154 S C 0.927 175.562 174.600 0.058 0.000 1.281 154 S CA -0.028 58.209 58.200 0.063 0.000 1.050 154 S CB 0.853 64.105 63.200 0.087 0.000 0.937 154 S HN 0.163 nan 8.310 nan 0.000 0.492 155 D N 3.423 123.855 120.400 0.053 0.000 2.336 155 D HA 0.098 4.737 4.640 -0.000 0.000 0.229 155 D C 0.642 176.971 176.300 0.048 0.000 1.061 155 D CA 0.081 54.108 54.000 0.044 0.000 0.875 155 D CB -0.196 40.627 40.800 0.038 0.000 0.904 155 D HN 0.630 nan 8.370 nan 0.000 0.525 156 I N 1.415 122.030 120.570 0.074 0.000 2.826 156 I HA -0.149 4.021 4.170 -0.000 0.000 0.295 156 I C -0.107 176.014 176.117 0.008 0.000 1.213 156 I CA 0.022 61.376 61.300 0.090 0.000 1.436 156 I CB 0.689 38.812 38.000 0.206 0.000 1.348 156 I HN -0.334 nan 8.210 nan 0.000 0.570 157 V N 8.541 128.436 119.914 -0.030 0.000 2.470 157 V HA 0.066 4.186 4.120 -0.000 0.000 0.276 157 V C 0.183 176.112 176.094 -0.276 0.000 1.040 157 V CA -0.427 61.815 62.300 -0.097 0.000 1.008 157 V CB 0.971 32.763 31.823 -0.051 0.000 0.990 157 V HN 0.436 nan 8.190 nan 0.000 0.477 158 V N 7.548 127.299 119.914 -0.272 0.000 2.368 158 V HA 0.345 4.465 4.120 -0.000 0.000 0.266 158 V C 0.182 176.168 176.094 -0.180 0.000 1.045 158 V CA -0.128 61.934 62.300 -0.396 0.000 0.899 158 V CB 0.912 32.583 31.823 -0.253 0.000 1.006 158 V HN 0.632 nan 8.190 nan 0.000 0.470 159 I N 4.511 124.985 120.570 -0.161 0.000 2.315 159 I HA 0.506 4.675 4.170 -0.000 0.000 0.291 159 I C 0.663 176.844 176.117 0.107 0.000 1.006 159 I CA -0.278 61.025 61.300 0.005 0.000 1.265 159 I CB 1.512 39.584 38.000 0.122 0.000 1.387 159 I HN 0.633 nan 8.210 nan 0.000 0.475 160 A N 7.815 130.718 122.820 0.138 0.000 2.279 160 A HA 0.456 4.776 4.320 -0.000 0.000 0.306 160 A C -0.005 177.720 177.584 0.236 0.000 1.300 160 A CA -0.423 51.754 52.037 0.233 0.000 0.925 160 A CB 0.239 19.427 19.000 0.313 0.000 1.152 160 A HN 0.809 nan 8.150 nan 0.000 0.544 161 R N 1.657 122.254 120.500 0.161 0.000 2.540 161 R HA 0.621 4.961 4.340 -0.000 0.000 0.287 161 R C -0.840 175.370 176.300 -0.150 0.000 0.980 161 R CA -0.121 55.880 56.100 -0.165 0.000 0.966 161 R CB 1.373 31.313 30.300 -0.600 0.000 1.106 161 R HN 0.590 nan 8.270 nan 0.000 0.480 162 T N 1.670 116.076 114.554 -0.247 0.000 2.881 162 T HA 0.258 4.607 4.350 -0.000 0.000 0.290 162 T C -1.038 173.504 174.700 -0.262 0.000 1.000 162 T CA -0.693 61.231 62.100 -0.293 0.000 0.978 162 T CB 1.173 69.908 68.868 -0.222 0.000 0.997 162 T HN 0.672 nan 8.240 nan 0.000 0.443 163 D N 2.150 122.393 120.400 -0.262 0.000 2.491 163 D HA 0.142 4.781 4.640 -0.000 0.000 0.228 163 D C 1.455 177.681 176.300 -0.124 0.000 1.183 163 D CA -0.075 53.821 54.000 -0.174 0.000 0.827 163 D CB 0.477 41.186 40.800 -0.152 0.000 0.989 163 D HN 0.485 nan 8.370 nan 0.000 0.494 164 S N -0.346 115.259 115.700 -0.158 0.000 2.593 164 S HA -0.027 4.443 4.470 -0.000 0.000 0.217 164 S C 1.734 176.342 174.600 0.012 0.000 0.966 164 S CA -0.276 57.847 58.200 -0.127 0.000 0.914 164 S CB -0.011 62.959 63.200 -0.383 0.000 0.776 164 S HN 0.230 nan 8.310 nan 0.000 0.523 165 L N 1.711 122.941 121.223 0.012 0.000 2.042 165 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 165 L C 2.362 179.282 176.870 0.083 0.000 1.076 165 L CA 1.941 56.820 54.840 0.065 0.000 0.749 165 L CB -0.734 41.373 42.059 0.079 0.000 0.893 165 L HN 0.224 nan 8.230 nan 0.000 0.432 166 Q N -1.075 118.763 119.800 0.064 0.000 2.331 166 Q HA -0.026 4.314 4.340 -0.000 0.000 0.203 166 Q C 2.091 178.125 176.000 0.057 0.000 0.944 166 Q CA 1.556 57.391 55.803 0.054 0.000 0.892 166 Q CB -0.134 28.624 28.738 0.033 0.000 0.983 166 Q HN 0.784 nan 8.270 nan 0.000 0.482 167 T N -3.157 111.457 114.554 0.101 0.000 3.031 167 T HA -0.003 4.347 4.350 -0.000 0.000 0.254 167 T C 1.063 175.765 174.700 0.003 0.000 1.060 167 T CA 0.734 62.883 62.100 0.081 0.000 1.135 167 T CB -0.086 68.871 68.868 0.147 0.000 0.896 167 T HN 0.204 nan 8.240 nan 0.000 0.472 168 H N 0.915 119.977 119.070 -0.014 0.000 2.893 168 H HA 0.579 5.135 4.556 -0.000 0.000 0.270 168 H C 1.270 176.601 175.328 0.005 0.000 1.095 168 H CA -0.329 55.712 56.048 -0.011 0.000 1.186 168 H CB 0.439 30.186 29.762 -0.025 0.000 1.562 168 H HN 0.707 nan 8.280 nan 0.000 0.536 169 G N 0.214 109.097 108.800 0.139 0.000 2.758 169 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.686 169 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.686 169 G C 0.402 175.382 174.900 0.134 0.000 1.389 169 G CA -0.027 45.148 45.100 0.125 0.000 0.845 169 G HN 0.296 nan 8.290 nan 0.000 0.572 170 Y N 0.795 121.119 120.300 0.040 0.000 2.128 170 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 170 Y C 2.835 178.757 175.900 0.037 0.000 1.154 170 Y CA 2.825 60.946 58.100 0.036 0.000 1.149 170 Y CB 0.049 38.528 38.460 0.033 0.000 0.976 170 Y HN 0.620 nan 8.280 nan 0.000 0.505 171 E N -0.084 120.069 120.200 -0.077 0.000 2.153 171 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 171 E C 1.969 178.483 176.600 -0.143 0.000 0.988 171 E CA 1.473 57.782 56.400 -0.152 0.000 0.811 171 E CB -0.223 29.478 29.700 0.002 0.000 0.746 171 E HN 0.561 nan 8.360 nan 0.000 0.466 172 E N 0.952 121.110 120.200 -0.070 0.000 2.122 172 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 172 E C 2.042 178.580 176.600 -0.104 0.000 0.977 172 E CA 0.843 57.215 56.400 -0.047 0.000 0.820 172 E CB -0.074 29.653 29.700 0.045 0.000 0.770 172 E HN -0.035 nan 8.360 nan 0.000 0.462 173 S N -0.317 115.307 115.700 -0.126 0.000 2.368 173 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 173 S C 1.979 176.496 174.600 -0.139 0.000 1.044 173 S CA 1.583 59.697 58.200 -0.142 0.000 1.062 173 S CB -0.563 62.566 63.200 -0.118 0.000 0.931 173 S HN 0.201 nan 8.310 nan 0.000 0.440 174 V N 1.858 121.622 119.914 -0.249 0.000 2.407 174 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 174 V C 2.598 178.640 176.094 -0.087 0.000 1.055 174 V CA 1.598 63.785 62.300 -0.188 0.000 1.049 174 V CB -1.279 30.349 31.823 -0.324 0.000 0.662 174 V HN 0.554 nan 8.190 nan 0.000 0.455 175 A N 0.079 122.844 122.820 -0.092 0.000 1.883 175 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 175 A C 2.370 179.942 177.584 -0.020 0.000 1.186 175 A CA 2.012 54.018 52.037 -0.053 0.000 0.624 175 A CB -0.541 18.432 19.000 -0.045 0.000 0.822 175 A HN 0.507 nan 8.150 nan 0.000 0.444 176 R N -0.678 119.818 120.500 -0.006 0.000 2.096 176 R HA -0.146 4.193 4.340 -0.000 0.000 0.240 176 R C 2.105 178.506 176.300 0.169 0.000 1.139 176 R CA 1.731 57.880 56.100 0.082 0.000 0.952 176 R CB -0.629 29.675 30.300 0.006 0.000 0.854 176 R HN 0.536 nan 8.270 nan 0.000 0.436 177 L N 0.069 121.375 121.223 0.138 0.000 2.046 177 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 177 L C 2.635 179.520 176.870 0.025 0.000 1.077 177 L CA 1.365 56.339 54.840 0.223 0.000 0.747 177 L CB -0.354 41.883 42.059 0.296 0.000 0.896 177 L HN 0.175 nan 8.230 nan 0.000 0.432 178 R N -0.094 120.365 120.500 -0.068 0.000 2.083 178 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 178 R C 2.423 178.595 176.300 -0.213 0.000 1.137 178 R CA 1.436 57.413 56.100 -0.206 0.000 0.951 178 R CB -0.546 29.674 30.300 -0.133 0.000 0.851 178 R HN 0.354 nan 8.270 nan 0.000 0.434 179 A N 1.078 123.833 122.820 -0.109 0.000 1.972 179 A HA -0.091 4.228 4.320 -0.000 0.000 0.219 179 A C 2.324 179.820 177.584 -0.147 0.000 1.169 179 A CA 1.634 53.609 52.037 -0.103 0.000 0.635 179 A CB -0.514 18.461 19.000 -0.042 0.000 0.810 179 A HN 0.413 nan 8.150 nan 0.000 0.446 180 A N -0.186 122.552 122.820 -0.135 0.000 1.897 180 A HA -0.114 4.205 4.320 -0.000 0.000 0.215 180 A C 2.236 179.718 177.584 -0.170 0.000 1.181 180 A CA 1.570 53.517 52.037 -0.150 0.000 0.620 180 A CB -0.489 18.503 19.000 -0.013 0.000 0.821 180 A HN 0.558 nan 8.150 nan 0.000 0.443 181 R N -0.242 119.998 120.500 -0.433 0.000 2.091 181 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 181 R C 1.001 177.029 176.300 -0.453 0.000 1.136 181 R CA 1.964 57.560 56.100 -0.840 0.000 0.959 181 R CB -0.357 28.950 30.300 -1.655 0.000 0.856 181 R HN 0.382 nan 8.270 nan 0.000 0.437 182 D N -0.095 120.105 120.400 -0.334 0.000 2.269 182 D HA -0.043 4.596 4.640 -0.000 0.000 0.208 182 D C 1.100 177.308 176.300 -0.152 0.000 0.963 182 D CA 1.198 55.066 54.000 -0.219 0.000 0.864 182 D CB 0.182 40.877 40.800 -0.176 0.000 0.936 182 D HN 0.403 nan 8.370 nan 0.000 0.505 183 A N -0.680 122.054 122.820 -0.143 0.000 2.308 183 A HA 0.517 4.837 4.320 -0.000 0.000 0.217 183 A C 1.600 179.141 177.584 -0.071 0.000 1.216 183 A CA 0.709 52.685 52.037 -0.102 0.000 0.864 183 A CB 0.091 19.023 19.000 -0.114 0.000 0.902 183 A HN 0.191 nan 8.150 nan 0.000 0.499 184 G N -1.877 106.882 108.800 -0.068 0.000 2.148 184 G HA2 0.174 4.134 3.960 -0.000 0.000 0.203 184 G HA3 0.174 4.134 3.960 -0.000 0.000 0.203 184 G C 0.372 175.300 174.900 0.047 0.000 0.993 184 G CA 0.052 45.142 45.100 -0.017 0.000 0.661 184 G HN 1.458 nan 8.290 nan 0.000 0.518 185 A N 0.063 122.940 122.820 0.094 0.000 2.407 185 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 185 A C 1.146 178.966 177.584 0.392 0.000 1.082 185 A CA 0.737 52.897 52.037 0.205 0.000 0.785 185 A CB 0.368 19.533 19.000 0.275 0.000 1.020 185 A HN 0.189 nan 8.150 nan 0.000 0.489 186 D N 0.004 120.538 120.400 0.223 0.000 2.271 186 D HA 0.119 4.758 4.640 -0.000 0.000 0.206 186 D C 0.024 176.295 176.300 -0.049 0.000 0.967 186 D CA 1.216 55.325 54.000 0.182 0.000 0.867 186 D CB 0.346 41.168 40.800 0.036 0.000 0.960 186 D HN 0.237 nan 8.370 nan 0.000 0.509 187 V N 0.052 119.805 119.914 -0.269 0.000 2.841 187 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 187 V C 0.344 175.945 176.094 -0.821 0.000 1.090 187 V CA -1.099 60.805 62.300 -0.660 0.000 0.930 187 V CB 2.147 33.779 31.823 -0.318 0.000 1.014 187 V HN 0.042 nan 8.190 nan 0.000 0.425 188 G N 1.337 109.433 108.800 -1.173 0.000 2.461 188 G HA2 0.745 4.705 3.960 -0.000 0.000 0.329 188 G HA3 0.745 4.705 3.960 -0.000 0.000 0.329 188 G C -1.304 173.546 174.900 -0.084 0.000 1.170 188 G CA -0.516 44.239 45.100 -0.576 0.000 0.935 188 G HN 0.771 nan 8.290 nan 0.000 0.492 189 F N 2.433 122.327 119.950 -0.094 0.000 3.287 189 F HA 0.303 4.830 4.527 -0.000 0.000 0.379 189 F C -1.158 174.624 175.800 -0.030 0.000 1.268 189 F CA -1.130 56.820 58.000 -0.084 0.000 1.220 189 F CB 0.941 39.853 39.000 -0.147 0.000 1.687 189 F HN 0.330 nan 8.300 nan 0.000 0.648 190 L N 5.762 127.202 121.223 0.362 0.000 2.261 190 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 190 L C -0.189 176.829 176.870 0.247 0.000 1.059 190 L CA 0.032 55.001 54.840 0.215 0.000 0.816 190 L CB 0.956 43.137 42.059 0.203 0.000 1.191 190 L HN 0.717 nan 8.230 nan 0.000 0.431 191 E N 3.940 124.187 120.200 0.078 0.000 2.354 191 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 191 E C 0.833 177.464 176.600 0.052 0.000 1.036 191 E CA 0.578 57.022 56.400 0.073 0.000 0.876 191 E CB 0.928 30.514 29.700 -0.191 0.000 1.009 191 E HN 0.782 nan 8.360 nan 0.000 0.416 192 G N 4.234 113.065 108.800 0.052 0.000 2.198 192 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 192 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 192 G C 0.275 175.192 174.900 0.029 0.000 1.025 192 G CA 0.172 45.283 45.100 0.020 0.000 0.769 192 G HN 0.610 nan 8.290 nan 0.000 0.507 193 I N 0.724 121.321 120.570 0.045 0.000 3.075 193 I HA -0.020 4.150 4.170 -0.000 0.000 0.320 193 I C 1.993 178.121 176.117 0.018 0.000 1.211 193 I CA 1.762 63.094 61.300 0.053 0.000 1.463 193 I CB 0.590 38.629 38.000 0.066 0.000 1.308 193 I HN 0.396 nan 8.210 nan 0.000 0.553 194 T N -0.026 114.538 114.554 0.016 0.000 3.001 194 T HA 0.204 4.554 4.350 -0.000 0.000 0.251 194 T C 0.333 175.028 174.700 -0.007 0.000 1.040 194 T CA 0.201 62.302 62.100 0.003 0.000 0.985 194 T CB 0.089 68.960 68.868 0.007 0.000 1.011 194 T HN 0.666 nan 8.240 nan 0.000 0.509 195 S N -0.277 115.417 115.700 -0.011 0.000 2.550 195 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 195 S C 0.428 175.026 174.600 -0.003 0.000 1.145 195 S CA -1.180 57.012 58.200 -0.014 0.000 0.852 195 S CB 2.156 65.339 63.200 -0.029 0.000 1.119 195 S HN 0.076 nan 8.310 nan 0.000 0.465 196 R N 0.627 121.127 120.500 0.001 0.000 2.103 196 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 196 R C 1.710 178.017 176.300 0.013 0.000 1.142 196 R CA 1.738 57.848 56.100 0.016 0.000 0.960 196 R CB -0.371 29.936 30.300 0.012 0.000 0.858 196 R HN 0.670 nan 8.270 nan 0.000 0.439 197 E N 0.694 120.885 120.200 -0.015 0.000 2.049 197 E HA -0.261 4.088 4.350 -0.000 0.000 0.198 197 E C 1.863 178.424 176.600 -0.066 0.000 1.007 197 E CA 1.461 57.837 56.400 -0.039 0.000 0.809 197 E CB -0.241 29.424 29.700 -0.059 0.000 0.749 197 E HN 0.333 nan 8.360 nan 0.000 0.450 198 M N 0.077 119.620 119.600 -0.096 0.000 2.086 198 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 198 M C 2.194 178.501 176.300 0.012 0.000 1.067 198 M CA 1.917 57.125 55.300 -0.154 0.000 1.116 198 M CB -0.100 32.397 32.600 -0.172 0.000 1.348 198 M HN 0.076 nan 8.290 nan 0.000 0.407 199 A N 0.659 123.532 122.820 0.088 0.000 1.917 199 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 199 A C 2.095 179.769 177.584 0.150 0.000 1.182 199 A CA 2.067 54.249 52.037 0.241 0.000 0.633 199 A CB -0.774 18.398 19.000 0.288 0.000 0.819 199 A HN 0.610 nan 8.150 nan 0.000 0.448 200 R N -1.456 119.084 120.500 0.067 0.000 2.096 200 R HA -0.149 4.190 4.340 -0.000 0.000 0.235 200 R C 2.480 178.767 176.300 -0.021 0.000 1.127 200 R CA 1.626 57.728 56.100 0.004 0.000 0.968 200 R CB -0.186 30.115 30.300 0.002 0.000 0.861 200 R HN 0.652 nan 8.270 nan 0.000 0.440 201 Q N 0.282 120.081 119.800 -0.001 0.000 2.123 201 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 201 Q C 1.947 178.016 176.000 0.117 0.000 0.966 201 Q CA 1.456 57.276 55.803 0.030 0.000 0.845 201 Q CB 0.175 28.896 28.738 -0.029 0.000 0.907 201 Q HN 0.283 nan 8.270 nan 0.000 0.439 202 V N -1.115 118.894 119.914 0.158 0.000 2.490 202 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 202 V C 2.044 178.157 176.094 0.031 0.000 1.061 202 V CA 1.455 63.862 62.300 0.178 0.000 1.064 202 V CB -0.726 31.216 31.823 0.199 0.000 0.670 202 V HN 0.239 nan 8.190 nan 0.000 0.461 203 I N 0.309 120.816 120.570 -0.104 0.000 2.252 203 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 203 I C 2.891 178.970 176.117 -0.064 0.000 1.102 203 I CA 1.707 62.892 61.300 -0.193 0.000 1.385 203 I CB -0.390 37.395 38.000 -0.358 0.000 1.064 203 I HN 0.277 nan 8.210 nan 0.000 0.414 204 Q N 0.033 119.815 119.800 -0.031 0.000 2.119 204 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 204 Q C 1.430 177.449 176.000 0.032 0.000 0.972 204 Q CA 1.415 57.219 55.803 0.002 0.000 0.847 204 Q CB -0.080 28.662 28.738 0.006 0.000 0.903 204 Q HN 0.454 nan 8.270 nan 0.000 0.433 205 D N -0.068 120.370 120.400 0.063 0.000 2.317 205 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 205 D C 0.477 176.815 176.300 0.064 0.000 0.966 205 D CA 0.802 54.843 54.000 0.070 0.000 0.876 205 D CB 0.353 41.213 40.800 0.100 0.000 0.927 205 D HN 0.170 nan 8.370 nan 0.000 0.519 206 L N 0.304 121.581 121.223 0.089 0.000 3.209 206 L HA 0.397 4.736 4.340 -0.000 0.000 0.279 206 L C 0.192 177.148 176.870 0.143 0.000 1.301 206 L CA -0.598 54.334 54.840 0.153 0.000 1.004 206 L CB 0.626 42.862 42.059 0.296 0.000 1.402 206 L HN -0.205 nan 8.230 nan 0.000 0.577 207 A N 0.190 123.054 122.820 0.074 0.000 2.580 207 A HA 0.369 4.689 4.320 -0.000 0.000 0.244 207 A C 1.521 179.156 177.584 0.085 0.000 1.045 207 A CA 1.090 53.159 52.037 0.054 0.000 0.761 207 A CB -0.231 18.785 19.000 0.027 0.000 0.962 207 A HN 0.836 nan 8.150 nan 0.000 0.512 208 G N 0.693 109.545 108.800 0.086 0.000 2.199 208 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 208 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 208 G C -0.071 174.946 174.900 0.194 0.000 0.982 208 G CA 0.467 45.627 45.100 0.101 0.000 0.632 208 G HN 1.432 nan 8.290 nan 0.000 0.529 209 W N 3.033 124.321 121.300 -0.021 0.000 2.429 209 W HA 0.682 5.342 4.660 -0.000 0.000 0.314 209 W C -2.322 174.188 176.519 -0.016 0.000 1.062 209 W CA -2.932 54.404 57.345 -0.015 0.000 1.211 209 W CB 1.294 30.746 29.460 -0.013 0.000 1.305 209 W HN 0.008 nan 8.180 nan 0.000 0.476 210 P HA 0.212 nan 4.420 nan 0.000 0.271 210 P C -0.833 176.199 177.300 -0.446 0.000 1.216 210 P CA 0.232 63.160 63.100 -0.286 0.000 0.771 210 P CB 0.721 32.288 31.700 -0.221 0.000 0.864 211 L N 2.652 123.733 121.223 -0.237 0.000 2.323 211 L HA 0.612 4.952 4.340 -0.000 0.000 0.265 211 L C -0.074 176.829 176.870 0.054 0.000 1.012 211 L CA -1.177 53.576 54.840 -0.145 0.000 0.820 211 L CB 1.979 43.994 42.059 -0.075 0.000 1.334 211 L HN 0.265 nan 8.230 nan 0.000 0.427 212 L N 2.495 123.703 121.223 -0.025 0.000 2.346 212 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 212 L C -1.319 175.305 176.870 -0.410 0.000 1.006 212 L CA -0.555 54.138 54.840 -0.244 0.000 0.817 212 L CB 1.919 43.691 42.059 -0.477 0.000 1.272 212 L HN 0.484 nan 8.230 nan 0.000 0.421 213 L N 4.971 125.792 121.223 -0.669 0.000 2.280 213 L HA 0.404 4.743 4.340 -0.000 0.000 0.287 213 L C -0.877 175.515 176.870 -0.798 0.000 1.023 213 L CA -0.395 53.894 54.840 -0.919 0.000 0.819 213 L CB 1.378 42.646 42.059 -1.318 0.000 1.212 213 L HN 0.736 nan 8.230 nan 0.000 0.420 214 N N 5.499 123.778 118.700 -0.702 0.000 2.469 214 N HA 0.145 4.884 4.740 -0.000 0.000 0.239 214 N C -0.479 174.793 175.510 -0.398 0.000 1.053 214 N CA -0.289 52.411 53.050 -0.584 0.000 0.937 214 N CB 0.585 38.842 38.487 -0.384 0.000 1.163 214 N HN 0.506 nan 8.380 nan 0.000 0.509 215 M N 5.360 124.694 119.600 -0.444 0.000 2.754 215 M HA 0.306 4.785 4.480 -0.000 0.000 0.327 215 M C -1.578 174.650 176.300 -0.121 0.000 1.288 215 M CA -0.815 54.322 55.300 -0.273 0.000 1.324 215 M CB 0.084 32.518 32.600 -0.276 0.000 1.169 215 M HN 0.096 nan 8.290 nan 0.000 0.494 216 V N 4.199 124.014 119.914 -0.164 0.000 2.348 216 V HA 0.289 4.409 4.120 -0.000 0.000 0.270 216 V C 0.428 176.391 176.094 -0.217 0.000 1.037 216 V CA -0.748 61.425 62.300 -0.211 0.000 0.872 216 V CB 0.480 32.080 31.823 -0.372 0.000 1.002 216 V HN 0.648 nan 8.190 nan 0.000 0.464 217 E N 3.718 123.773 120.200 -0.243 0.000 2.409 217 E HA 0.169 4.519 4.350 -0.000 0.000 0.257 217 E C 0.595 176.914 176.600 -0.468 0.000 1.150 217 E CA -0.095 56.024 56.400 -0.469 0.000 0.942 217 E CB 0.094 29.331 29.700 -0.772 0.000 0.979 217 E HN 0.823 nan 8.360 nan 0.000 0.447 218 H N -1.754 117.303 119.070 -0.022 0.000 3.395 218 H HA -0.175 4.381 4.556 -0.000 0.000 0.222 218 H C 0.598 175.906 175.328 -0.034 0.000 1.099 218 H CA 0.839 56.876 56.048 -0.018 0.000 1.182 218 H CB -1.877 27.883 29.762 -0.003 0.000 1.188 218 H HN 0.633 nan 8.280 nan 0.000 0.317 219 G N -0.396 108.396 108.800 -0.015 0.000 2.773 219 G HA2 0.515 4.475 3.960 -0.000 0.000 0.186 219 G HA3 0.515 4.475 3.960 -0.000 0.000 0.186 219 G C 1.265 176.154 174.900 -0.018 0.000 1.411 219 G CA 0.292 45.376 45.100 -0.027 0.000 1.054 219 G HN 0.336 nan 8.290 nan 0.000 0.579 220 A N -1.200 121.605 122.820 -0.025 0.000 1.972 220 A HA 0.163 4.482 4.320 -0.000 0.000 0.219 220 A C 1.436 179.007 177.584 -0.021 0.000 1.169 220 A CA 1.636 53.664 52.037 -0.015 0.000 0.635 220 A CB -0.699 18.295 19.000 -0.009 0.000 0.810 220 A HN 0.453 nan 8.150 nan 0.000 0.446 221 T N 2.182 116.712 114.554 -0.041 0.000 2.771 221 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 221 T C -2.474 172.195 174.700 -0.051 0.000 0.954 221 T CA -1.036 61.035 62.100 -0.048 0.000 1.045 221 T CB 1.332 70.154 68.868 -0.077 0.000 0.917 221 T HN 0.117 nan 8.240 nan 0.000 0.484 222 P HA 0.161 nan 4.420 nan 0.000 0.271 222 P C -0.427 176.847 177.300 -0.043 0.000 1.244 222 P CA -0.472 62.612 63.100 -0.028 0.000 0.793 222 P CB 0.344 32.036 31.700 -0.013 0.000 0.984 223 S N 0.804 116.483 115.700 -0.036 0.000 2.429 223 S HA 0.221 4.690 4.470 -0.000 0.000 0.292 223 S C 0.316 174.912 174.600 -0.007 0.000 1.183 223 S CA -0.036 58.144 58.200 -0.034 0.000 1.088 223 S CB -1.050 62.131 63.200 -0.032 0.000 1.018 223 S HN 0.205 nan 8.310 nan 0.000 0.511 224 I N 3.478 124.046 120.570 -0.003 0.000 2.355 224 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 224 I C 0.708 176.873 176.117 0.080 0.000 0.999 224 I CA -0.427 60.879 61.300 0.010 0.000 1.163 224 I CB 1.557 39.534 38.000 -0.039 0.000 1.316 224 I HN 0.550 nan 8.210 nan 0.000 0.454 225 S N 4.916 120.672 115.700 0.093 0.000 2.645 225 S HA 0.446 4.916 4.470 -0.000 0.000 0.266 225 S C 1.320 176.043 174.600 0.205 0.000 1.258 225 S CA -0.011 58.285 58.200 0.160 0.000 0.990 225 S CB 1.705 64.957 63.200 0.087 0.000 0.967 225 S HN 0.697 nan 8.310 nan 0.000 0.556 226 A N 1.387 124.400 122.820 0.322 0.000 1.940 226 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 226 A C 2.369 180.020 177.584 0.111 0.000 1.176 226 A CA 1.907 54.181 52.037 0.395 0.000 0.631 226 A CB -1.671 17.658 19.000 0.548 0.000 0.814 226 A HN 1.354 nan 8.150 nan 0.000 0.446 227 A N -0.416 122.426 122.820 0.037 0.000 1.929 227 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 227 A C 2.021 179.538 177.584 -0.112 0.000 1.176 227 A CA 1.676 53.664 52.037 -0.083 0.000 0.628 227 A CB -0.451 18.535 19.000 -0.024 0.000 0.816 227 A HN 0.689 nan 8.150 nan 0.000 0.444 228 E N 0.087 120.265 120.200 -0.037 0.000 2.072 228 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 228 E C 2.075 178.666 176.600 -0.015 0.000 0.985 228 E CA 1.021 57.408 56.400 -0.023 0.000 0.801 228 E CB -0.301 29.404 29.700 0.009 0.000 0.750 228 E HN 0.481 nan 8.360 nan 0.000 0.452 229 A N 1.521 124.344 122.820 0.006 0.000 1.948 229 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 229 A C 2.144 179.743 177.584 0.024 0.000 1.177 229 A CA 1.891 53.988 52.037 0.099 0.000 0.636 229 A CB -0.531 18.549 19.000 0.133 0.000 0.815 229 A HN 0.254 nan 8.150 nan 0.000 0.449 230 K N -0.546 119.566 120.400 -0.480 0.000 2.076 230 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 230 K C 1.858 178.280 176.600 -0.297 0.000 1.051 230 K CA 1.008 56.821 56.287 -0.790 0.000 0.949 230 K CB -0.170 31.470 32.500 -1.435 0.000 0.726 230 K HN 0.510 nan 8.250 nan 0.000 0.443 231 E N 0.795 120.872 120.200 -0.204 0.000 2.086 231 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 231 E C 2.031 178.600 176.600 -0.052 0.000 1.012 231 E CA 1.825 58.166 56.400 -0.098 0.000 0.812 231 E CB -0.250 29.410 29.700 -0.067 0.000 0.743 231 E HN 0.442 nan 8.360 nan 0.000 0.453 232 M N -1.048 118.550 119.600 -0.003 0.000 2.202 232 M HA -0.121 4.358 4.480 -0.000 0.000 0.262 232 M C 1.583 177.833 176.300 -0.083 0.000 1.063 232 M CA 1.634 56.938 55.300 0.008 0.000 1.097 232 M CB -0.022 32.663 32.600 0.142 0.000 1.382 232 M HN 0.381 nan 8.290 nan 0.000 0.413 233 G N -0.734 108.029 108.800 -0.062 0.000 2.183 233 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.168 233 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.168 233 G C -0.053 174.789 174.900 -0.098 0.000 1.008 233 G CA -0.791 44.249 45.100 -0.100 0.000 0.677 233 G HN 0.290 nan 8.290 nan 0.000 0.498 234 F N 0.641 120.627 119.950 0.061 0.000 2.490 234 F HA 0.511 5.037 4.527 -0.000 0.000 0.336 234 F C 1.911 177.841 175.800 0.217 0.000 1.178 234 F CA -0.032 58.027 58.000 0.098 0.000 1.301 234 F CB 0.654 39.711 39.000 0.096 0.000 1.175 234 F HN -0.124 nan 8.300 nan 0.000 0.593 235 R N 1.390 122.037 120.500 0.246 0.000 2.344 235 R HA 0.378 4.717 4.340 -0.000 0.000 0.209 235 R C -0.406 175.818 176.300 -0.126 0.000 0.886 235 R CA 0.354 56.526 56.100 0.119 0.000 1.040 235 R CB 0.282 30.588 30.300 0.009 0.000 1.114 235 R HN 0.493 nan 8.270 nan 0.000 0.547 236 I N 0.849 121.309 120.570 -0.183 0.000 2.619 236 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 236 I C -0.990 174.861 176.117 -0.443 0.000 1.100 236 I CA -0.961 60.095 61.300 -0.406 0.000 1.043 236 I CB 2.988 40.802 38.000 -0.310 0.000 1.239 236 I HN -0.186 nan 8.210 nan 0.000 0.420 237 I N 7.070 127.279 120.570 -0.600 0.000 2.465 237 I HA 0.554 4.724 4.170 -0.000 0.000 0.291 237 I C -0.799 174.878 176.117 -0.733 0.000 1.014 237 I CA -0.671 60.254 61.300 -0.626 0.000 1.093 237 I CB 1.504 39.232 38.000 -0.454 0.000 1.267 237 I HN 0.534 nan 8.210 nan 0.000 0.431 238 I N 3.484 123.543 120.570 -0.853 0.000 2.530 238 I HA 0.504 4.674 4.170 -0.000 0.000 0.297 238 I C -1.643 173.971 176.117 -0.838 0.000 1.011 238 I CA -0.519 60.329 61.300 -0.752 0.000 1.107 238 I CB 1.896 39.345 38.000 -0.918 0.000 1.285 238 I HN 0.470 nan 8.210 nan 0.000 0.436 239 F N 5.111 124.969 119.950 -0.155 0.000 2.371 239 F HA 0.437 4.964 4.527 -0.000 0.000 0.343 239 F C -1.859 173.999 175.800 0.098 0.000 1.150 239 F CA -1.725 56.238 58.000 -0.062 0.000 1.220 239 F CB 0.765 39.728 39.000 -0.061 0.000 1.475 239 F HN 0.345 nan 8.300 nan 0.000 0.521 240 P HA -0.216 nan 4.420 nan 0.000 0.218 240 P C 0.909 178.576 177.300 0.612 0.000 1.146 240 P CA 1.815 65.235 63.100 0.534 0.000 0.820 240 P CB 0.003 31.987 31.700 0.472 0.000 0.778 241 F N -2.816 117.228 119.950 0.157 0.000 2.654 241 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 241 F C 1.903 177.759 175.800 0.092 0.000 1.099 241 F CA -0.450 57.614 58.000 0.106 0.000 1.270 241 F CB 0.209 39.260 39.000 0.084 0.000 1.024 241 F HN -0.169 nan 8.300 nan 0.000 0.548 242 A N 0.186 123.159 122.820 0.255 0.000 2.131 242 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 242 A C 2.037 179.672 177.584 0.085 0.000 1.158 242 A CA 2.009 54.119 52.037 0.121 0.000 0.665 242 A CB -0.423 18.604 19.000 0.043 0.000 0.795 242 A HN 0.367 nan 8.150 nan 0.000 0.460 243 A N -1.499 121.385 122.820 0.106 0.000 1.975 243 A HA 0.406 4.726 4.320 -0.000 0.000 0.197 243 A C 1.831 179.477 177.584 0.104 0.000 1.537 243 A CA 0.398 52.507 52.037 0.120 0.000 0.972 243 A CB -0.260 18.837 19.000 0.160 0.000 1.019 243 A HN 0.280 nan 8.150 nan 0.000 0.488 244 L N 0.246 121.452 121.223 -0.028 0.000 2.042 244 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 244 L C 2.719 179.429 176.870 -0.267 0.000 1.076 244 L CA 1.402 56.043 54.840 -0.332 0.000 0.749 244 L CB -0.537 41.058 42.059 -0.774 0.000 0.893 244 L HN 0.525 nan 8.230 nan 0.000 0.432 245 G N 0.093 108.786 108.800 -0.179 0.000 2.453 245 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 245 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 245 G C -0.628 174.267 174.900 -0.008 0.000 1.201 245 G CA 0.638 45.711 45.100 -0.046 0.000 0.784 245 G HN 0.301 nan 8.290 nan 0.000 0.545 246 P HA -0.107 nan 4.420 nan 0.000 0.216 246 P C 2.215 179.524 177.300 0.016 0.000 1.154 246 P CA 2.139 65.253 63.100 0.024 0.000 0.865 246 P CB -0.118 31.604 31.700 0.037 0.000 0.789 247 A N -0.876 121.954 122.820 0.017 0.000 1.873 247 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 247 A C 2.339 179.921 177.584 -0.002 0.000 1.186 247 A CA 1.808 53.862 52.037 0.028 0.000 0.616 247 A CB -1.640 17.411 19.000 0.086 0.000 0.823 247 A HN 0.002 nan 8.150 nan 0.000 0.442 248 V N 0.090 119.980 119.914 -0.040 0.000 2.255 248 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 248 V C 3.094 179.177 176.094 -0.018 0.000 1.051 248 V CA 2.136 64.410 62.300 -0.043 0.000 1.018 248 V CB -1.416 30.362 31.823 -0.076 0.000 0.641 248 V HN 0.630 nan 8.190 nan 0.000 0.445 249 A N -0.022 122.793 122.820 -0.008 0.000 1.892 249 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 249 A C 2.412 179.997 177.584 0.002 0.000 1.188 249 A CA 2.631 54.668 52.037 0.001 0.000 0.631 249 A CB -0.912 18.093 19.000 0.009 0.000 0.822 249 A HN 0.626 nan 8.150 nan 0.000 0.447 250 A N -0.716 122.106 122.820 0.004 0.000 1.898 250 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 250 A C 2.244 179.830 177.584 0.002 0.000 1.181 250 A CA 1.728 53.767 52.037 0.005 0.000 0.620 250 A CB -0.519 18.486 19.000 0.008 0.000 0.819 250 A HN 0.544 nan 8.150 nan 0.000 0.442 251 M N -1.254 118.347 119.600 0.002 0.000 2.319 251 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 251 M C 2.240 178.539 176.300 -0.001 0.000 1.068 251 M CA 1.632 56.933 55.300 0.001 0.000 1.118 251 M CB -0.281 32.320 32.600 0.003 0.000 1.395 251 M HN 0.522 nan 8.290 nan 0.000 0.435 252 R N 1.167 121.666 120.500 -0.003 0.000 2.062 252 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 252 R C 1.857 178.156 176.300 -0.001 0.000 1.136 252 R CA 1.663 57.761 56.100 -0.003 0.000 0.948 252 R CB -0.182 30.116 30.300 -0.003 0.000 0.845 252 R HN 0.306 nan 8.270 nan 0.000 0.430 253 E N -0.271 119.928 120.200 -0.001 0.000 2.097 253 E HA -0.225 4.124 4.350 -0.000 0.000 0.196 253 E C 1.825 178.424 176.600 -0.001 0.000 1.000 253 E CA 1.416 57.816 56.400 -0.000 0.000 0.804 253 E CB -0.113 29.587 29.700 0.001 0.000 0.740 253 E HN 0.559 nan 8.360 nan 0.000 0.454 254 A N 0.346 123.165 122.820 -0.001 0.000 1.970 254 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 254 A C 2.001 179.584 177.584 -0.002 0.000 1.170 254 A CA 0.780 52.816 52.037 -0.002 0.000 0.645 254 A CB -0.067 18.932 19.000 -0.002 0.000 0.816 254 A HN 0.119 nan 8.150 nan 0.000 0.447 255 M N -0.477 119.122 119.600 -0.001 0.000 2.319 255 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 255 M C 1.697 177.997 176.300 -0.001 0.000 1.068 255 M CA 1.123 56.423 55.300 -0.001 0.000 1.118 255 M CB -1.167 31.433 32.600 -0.001 0.000 1.395 255 M HN 0.515 nan 8.290 nan 0.000 0.435 256 E N 0.098 120.297 120.200 -0.001 0.000 2.076 256 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 256 E C 2.055 178.655 176.600 -0.001 0.000 0.979 256 E CA 0.780 57.180 56.400 -0.001 0.000 0.807 256 E CB 0.114 29.814 29.700 -0.001 0.000 0.761 256 E HN 0.364 nan 8.360 nan 0.000 0.454 257 K N 0.749 121.148 120.400 -0.001 0.000 2.020 257 K HA -0.219 4.100 4.320 -0.000 0.000 0.212 257 K C 2.210 178.809 176.600 -0.002 0.000 1.050 257 K CA 1.265 57.550 56.287 -0.002 0.000 0.929 257 K CB -0.197 32.301 32.500 -0.002 0.000 0.714 257 K HN 0.055 nan 8.250 nan 0.000 0.443 258 L N 1.776 122.998 121.223 -0.002 0.000 2.042 258 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 258 L C 2.163 179.032 176.870 -0.001 0.000 1.076 258 L CA 1.942 56.781 54.840 -0.002 0.000 0.749 258 L CB -0.575 41.483 42.059 -0.002 0.000 0.893 258 L HN 0.095 nan 8.230 nan 0.000 0.432 259 K N -0.086 120.314 120.400 -0.001 0.000 2.097 259 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 259 K C 2.224 178.823 176.600 -0.001 0.000 1.049 259 K CA 1.850 58.137 56.287 -0.000 0.000 0.933 259 K CB -0.141 32.358 32.500 -0.000 0.000 0.717 259 K HN 0.612 nan 8.250 nan 0.000 0.442 260 R N -0.459 120.040 120.500 -0.001 0.000 2.055 260 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 260 R C 1.229 177.528 176.300 -0.001 0.000 1.135 260 R CA 1.601 57.700 56.100 -0.001 0.000 0.959 260 R CB -0.548 29.752 30.300 -0.001 0.000 0.854 260 R HN 0.071 nan 8.270 nan 0.000 0.431 261 D N -0.217 120.182 120.400 -0.001 0.000 2.249 261 D HA 0.085 4.725 4.640 -0.000 0.000 0.205 261 D C 1.235 177.534 176.300 -0.002 0.000 0.962 261 D CA 1.377 55.376 54.000 -0.002 0.000 0.860 261 D CB 0.159 40.958 40.800 -0.002 0.000 0.955 261 D HN 0.589 nan 8.370 nan 0.000 0.505 262 G N 0.442 109.241 108.800 -0.002 0.000 2.159 262 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 262 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 262 G C 0.064 174.963 174.900 -0.002 0.000 0.977 262 G CA 0.360 45.459 45.100 -0.002 0.000 0.652 262 G HN 0.339 nan 8.290 nan 0.000 0.531 263 I N -0.431 120.137 120.570 -0.003 0.000 2.692 263 I HA 0.618 4.787 4.170 -0.000 0.000 0.293 263 I C -1.887 174.227 176.117 -0.005 0.000 1.200 263 I CA -2.805 58.492 61.300 -0.004 0.000 1.036 263 I CB 1.874 39.872 38.000 -0.004 0.000 1.258 263 I HN -0.141 nan 8.210 nan 0.000 0.421 264 P HA 0.054 nan 4.420 nan 0.000 0.219 264 P C 0.634 177.929 177.300 -0.008 0.000 1.146 264 P CA 1.408 64.504 63.100 -0.007 0.000 0.808 264 P CB 0.054 31.748 31.700 -0.010 0.000 0.779 265 G N -0.198 108.597 108.800 -0.008 0.000 2.393 265 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.299 265 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.299 265 G C -0.102 174.792 174.900 -0.010 0.000 0.990 265 G CA -0.108 44.987 45.100 -0.008 0.000 1.118 265 G HN 0.270 nan 8.290 nan 0.000 0.513 266 L N -0.026 121.189 121.223 -0.013 0.000 2.418 266 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 266 L C 0.642 177.502 176.870 -0.016 0.000 1.143 266 L CA -0.945 53.886 54.840 -0.016 0.000 0.809 266 L CB 0.464 42.510 42.059 -0.021 0.000 1.124 266 L HN 0.147 nan 8.230 nan 0.000 0.456 267 D N 1.306 121.696 120.400 -0.016 0.000 2.443 267 D HA -0.004 4.636 4.640 -0.000 0.000 0.239 267 D C 1.039 177.327 176.300 -0.020 0.000 1.136 267 D CA 0.206 54.197 54.000 -0.016 0.000 0.879 267 D CB 1.006 41.797 40.800 -0.014 0.000 1.195 267 D HN 0.601 nan 8.370 nan 0.000 0.443 268 K N 1.688 122.078 120.400 -0.018 0.000 2.588 268 K HA -0.189 4.131 4.320 -0.000 0.000 0.196 268 K C 1.623 178.208 176.600 -0.025 0.000 1.044 268 K CA 2.185 58.460 56.287 -0.020 0.000 0.934 268 K CB -1.180 31.311 32.500 -0.015 0.000 0.773 268 K HN 0.682 nan 8.250 nan 0.000 0.489 269 E N -0.464 119.720 120.200 -0.026 0.000 2.307 269 E HA 0.347 4.697 4.350 -0.000 0.000 0.195 269 E C 1.155 177.729 176.600 -0.043 0.000 0.975 269 E CA 0.391 56.773 56.400 -0.030 0.000 0.878 269 E CB 0.016 29.702 29.700 -0.023 0.000 0.845 269 E HN 0.708 nan 8.360 nan 0.000 0.488 270 M N 2.793 122.367 119.600 -0.044 0.000 2.725 270 M HA 0.288 4.768 4.480 -0.000 0.000 0.322 270 M C -0.413 175.842 176.300 -0.075 0.000 1.393 270 M CA -0.132 55.134 55.300 -0.057 0.000 1.452 270 M CB 0.960 33.534 32.600 -0.044 0.000 1.242 270 M HN 0.303 nan 8.290 nan 0.000 0.487 271 T N -1.029 113.462 114.554 -0.104 0.000 2.916 271 T HA 0.542 4.891 4.350 -0.000 0.000 0.292 271 T C -2.379 172.176 174.700 -0.241 0.000 1.055 271 T CA -1.928 60.091 62.100 -0.135 0.000 1.009 271 T CB 1.847 70.650 68.868 -0.108 0.000 1.118 271 T HN 0.096 nan 8.240 nan 0.000 0.497 272 P HA -0.154 nan 4.420 nan 0.000 0.215 272 P C 1.868 178.557 177.300 -1.018 0.000 1.157 272 P CA 1.080 63.754 63.100 -0.710 0.000 0.874 272 P CB 0.051 31.399 31.700 -0.586 0.000 0.790 273 Q N -1.088 118.396 119.800 -0.527 0.000 2.118 273 Q HA -0.237 4.103 4.340 -0.000 0.000 0.211 273 Q C 2.062 177.960 176.000 -0.170 0.000 0.998 273 Q CA 1.493 57.156 55.803 -0.233 0.000 0.872 273 Q CB -1.249 27.455 28.738 -0.057 0.000 0.925 273 Q HN 0.278 nan 8.270 nan 0.000 0.414 274 M N 0.282 119.781 119.600 -0.169 0.000 2.082 274 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 274 M C 2.090 178.324 176.300 -0.109 0.000 1.069 274 M CA 1.412 56.647 55.300 -0.108 0.000 1.102 274 M CB -0.723 31.820 32.600 -0.095 0.000 1.336 274 M HN 0.298 nan 8.290 nan 0.000 0.404 275 L N 0.614 121.711 121.223 -0.209 0.000 1.989 275 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 275 L C 2.138 179.024 176.870 0.026 0.000 1.071 275 L CA 2.065 56.822 54.840 -0.137 0.000 0.749 275 L CB -1.147 40.783 42.059 -0.215 0.000 0.890 275 L HN 0.350 nan 8.230 nan 0.000 0.431 276 F N -0.499 119.444 119.950 -0.011 0.000 2.095 276 F HA -0.284 4.242 4.527 -0.000 0.000 0.298 276 F C 2.743 178.537 175.800 -0.011 0.000 1.104 276 F CA 1.108 59.101 58.000 -0.012 0.000 1.232 276 F CB -0.474 38.520 39.000 -0.010 0.000 0.987 276 F HN 0.043 nan 8.300 nan 0.000 0.475 277 R N 0.489 121.090 120.500 0.169 0.000 2.113 277 R HA -0.188 4.152 4.340 -0.000 0.000 0.244 277 R C 2.121 178.457 176.300 0.060 0.000 1.142 277 R CA 1.765 57.916 56.100 0.086 0.000 0.953 277 R CB -0.776 29.550 30.300 0.043 0.000 0.860 277 R HN 0.117 nan 8.270 nan 0.000 0.438 278 V N -0.292 119.649 119.914 0.045 0.000 2.392 278 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 278 V C 1.728 177.845 176.094 0.038 0.000 1.059 278 V CA 1.476 63.794 62.300 0.030 0.000 1.051 278 V CB -0.251 31.580 31.823 0.013 0.000 0.658 278 V HN 0.518 nan 8.190 nan 0.000 0.455 279 C N 0.843 120.183 119.300 0.066 0.000 2.480 279 C HA 0.516 4.975 4.460 -0.000 0.000 0.317 279 C C 1.697 176.712 174.990 0.042 0.000 1.300 279 C CA 0.011 59.062 59.018 0.055 0.000 1.706 279 C CB -1.416 26.373 27.740 0.082 0.000 1.840 279 C HN 0.850 nan 8.230 nan 0.000 0.596 280 G N 1.271 110.096 108.800 0.041 0.000 2.182 280 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.248 280 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.248 280 G C 0.664 175.576 174.900 0.020 0.000 1.042 280 G CA 0.434 45.548 45.100 0.024 0.000 0.775 280 G HN 0.462 nan 8.290 nan 0.000 0.501 281 L N 0.478 121.726 121.223 0.042 0.000 1.997 281 L HA -0.086 4.254 4.340 -0.000 0.000 0.216 281 L C 2.361 179.238 176.870 0.012 0.000 1.074 281 L CA 3.141 57.997 54.840 0.026 0.000 0.763 281 L CB -0.382 41.729 42.059 0.087 0.000 0.890 281 L HN 0.332 nan 8.230 nan 0.000 0.434 282 D N -0.790 119.624 120.400 0.022 0.000 2.149 282 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 282 D C 2.107 178.409 176.300 0.003 0.000 0.990 282 D CA 1.469 55.477 54.000 0.013 0.000 0.839 282 D CB -0.064 40.746 40.800 0.017 0.000 0.948 282 D HN 0.518 nan 8.370 nan 0.000 0.460 283 E N 0.639 120.840 120.200 0.002 0.000 2.152 283 E HA -0.054 4.295 4.350 -0.000 0.000 0.192 283 E C 1.858 178.452 176.600 -0.010 0.000 0.983 283 E CA 0.866 57.264 56.400 -0.003 0.000 0.818 283 E CB -0.076 29.623 29.700 -0.002 0.000 0.758 283 E HN -0.019 nan 8.360 nan 0.000 0.467 284 S N -0.173 115.518 115.700 -0.016 0.000 2.402 284 S HA -0.096 4.373 4.470 -0.000 0.000 0.229 284 S C 1.853 176.437 174.600 -0.027 0.000 1.021 284 S CA 1.340 59.524 58.200 -0.027 0.000 0.974 284 S CB -0.200 62.974 63.200 -0.043 0.000 0.800 284 S HN 0.317 nan 8.310 nan 0.000 0.484 285 M N 1.263 120.850 119.600 -0.021 0.000 2.288 285 M HA -0.025 4.455 4.480 -0.000 0.000 0.266 285 M C 2.641 178.933 176.300 -0.013 0.000 1.072 285 M CA 1.271 56.560 55.300 -0.018 0.000 1.132 285 M CB -0.417 32.176 32.600 -0.012 0.000 1.386 285 M HN 0.380 nan 8.290 nan 0.000 0.432 286 K N 0.269 120.663 120.400 -0.009 0.000 2.026 286 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 286 K C 1.754 178.348 176.600 -0.009 0.000 1.048 286 K CA 2.036 58.318 56.287 -0.007 0.000 0.929 286 K CB -1.658 30.840 32.500 -0.005 0.000 0.713 286 K HN 0.225 nan 8.250 nan 0.000 0.439 287 V N 1.917 121.824 119.914 -0.012 0.000 2.287 287 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 287 V C 2.485 178.570 176.094 -0.015 0.000 1.053 287 V CA 2.531 64.823 62.300 -0.013 0.000 1.027 287 V CB -0.506 31.308 31.823 -0.016 0.000 0.646 287 V HN 0.805 nan 8.190 nan 0.000 0.447 288 D N -0.361 120.028 120.400 -0.018 0.000 2.144 288 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 288 D C 2.070 178.362 176.300 -0.014 0.000 0.978 288 D CA 1.290 55.279 54.000 -0.018 0.000 0.833 288 D CB -0.105 40.681 40.800 -0.024 0.000 0.961 288 D HN 0.401 nan 8.370 nan 0.000 0.470 289 A N 0.096 122.908 122.820 -0.012 0.000 1.855 289 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 289 A C 2.165 179.744 177.584 -0.008 0.000 1.191 289 A CA 1.604 53.635 52.037 -0.009 0.000 0.613 289 A CB -0.761 18.235 19.000 -0.007 0.000 0.829 289 A HN 0.330 nan 8.150 nan 0.000 0.442 290 Q N -0.436 119.359 119.800 -0.008 0.000 2.170 290 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 290 Q C 2.160 178.155 176.000 -0.007 0.000 0.976 290 Q CA 1.314 57.113 55.803 -0.006 0.000 0.858 290 Q CB -0.403 28.331 28.738 -0.006 0.000 0.907 290 Q HN 0.662 nan 8.270 nan 0.000 0.433 291 A N 0.663 123.478 122.820 -0.009 0.000 2.168 291 A HA 0.283 4.602 4.320 -0.000 0.000 0.215 291 A C 1.115 178.694 177.584 -0.008 0.000 1.152 291 A CA 0.915 52.947 52.037 -0.009 0.000 0.716 291 A CB -0.657 18.336 19.000 -0.011 0.000 0.794 291 A HN 0.430 nan 8.150 nan 0.000 0.465 292 G N 0.000 108.795 108.800 -0.008 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925