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 3fa3_1_F DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE L 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 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.703 31.700 0.006 0.000 0.726 3 M N 0.560 120.164 119.600 0.007 0.000 2.255 3 M HA 0.473 4.953 4.480 -0.000 0.000 0.336 3 M C -0.463 175.842 176.300 0.010 0.000 1.135 3 M CA -0.263 55.041 55.300 0.007 0.000 1.145 3 M CB 1.608 34.211 32.600 0.006 0.000 1.473 3 M HN -0.343 nan 8.290 nan 0.000 0.462 4 V N 0.911 120.831 119.914 0.010 0.000 2.808 4 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 4 V C -0.603 175.499 176.094 0.015 0.000 1.099 4 V CA -0.599 61.709 62.300 0.013 0.000 0.920 4 V CB 2.450 34.280 31.823 0.012 0.000 1.014 4 V HN 0.894 nan 8.190 nan 0.000 0.425 5 T N 2.869 117.435 114.554 0.020 0.000 2.841 5 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 5 T C 1.128 175.844 174.700 0.027 0.000 1.000 5 T CA 0.371 62.484 62.100 0.023 0.000 0.977 5 T CB 1.732 70.617 68.868 0.028 0.000 0.979 5 T HN 0.966 nan 8.240 nan 0.000 0.446 6 A N 4.006 126.842 122.820 0.026 0.000 1.997 6 A HA -0.021 4.299 4.320 -0.000 0.000 0.221 6 A C 2.581 180.190 177.584 0.040 0.000 1.172 6 A CA 2.527 54.582 52.037 0.031 0.000 0.645 6 A CB -1.239 17.779 19.000 0.029 0.000 0.813 6 A HN 1.263 nan 8.150 nan 0.000 0.454 7 A N -1.065 121.785 122.820 0.049 0.000 1.958 7 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 7 A C 2.303 179.919 177.584 0.054 0.000 1.178 7 A CA 2.625 54.700 52.037 0.063 0.000 0.642 7 A CB -1.239 17.805 19.000 0.074 0.000 0.816 7 A HN 0.510 nan 8.150 nan 0.000 0.453 8 T N 0.027 114.607 114.554 0.044 0.000 2.770 8 T HA -0.094 4.256 4.350 -0.000 0.000 0.258 8 T C 2.322 177.043 174.700 0.036 0.000 1.039 8 T CA 1.743 63.866 62.100 0.040 0.000 1.143 8 T CB -0.506 68.382 68.868 0.034 0.000 0.866 8 T HN 0.806 nan 8.240 nan 0.000 0.428 9 S N 1.675 117.394 115.700 0.032 0.000 2.442 9 S HA -0.006 4.464 4.470 -0.000 0.000 0.236 9 S C 1.965 176.583 174.600 0.030 0.000 1.007 9 S CA 0.540 58.758 58.200 0.030 0.000 0.965 9 S CB -0.539 62.677 63.200 0.026 0.000 0.773 9 S HN 0.268 nan 8.310 nan 0.000 0.504 10 L N 1.954 123.197 121.223 0.033 0.000 2.209 10 L HA 0.308 4.648 4.340 -0.000 0.000 0.207 10 L C 2.542 179.431 176.870 0.032 0.000 1.094 10 L CA 1.403 56.262 54.840 0.031 0.000 0.790 10 L CB -0.653 41.428 42.059 0.036 0.000 0.932 10 L HN 0.380 nan 8.230 nan 0.000 0.447 11 R N -0.793 119.730 120.500 0.039 0.000 2.115 11 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 11 R C 2.175 178.497 176.300 0.037 0.000 1.111 11 R CA 1.124 57.249 56.100 0.041 0.000 0.976 11 R CB -0.175 30.155 30.300 0.049 0.000 0.870 11 R HN 0.286 nan 8.270 nan 0.000 0.445 12 R N 0.007 120.528 120.500 0.035 0.000 2.119 12 R HA 0.067 4.407 4.340 -0.000 0.000 0.222 12 R C 2.288 178.607 176.300 0.031 0.000 1.088 12 R CA 0.950 57.070 56.100 0.033 0.000 0.984 12 R CB -0.173 30.145 30.300 0.030 0.000 0.884 12 R HN 0.283 nan 8.270 nan 0.000 0.447 13 A N 1.529 124.366 122.820 0.029 0.000 1.933 13 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 13 A C 2.140 179.742 177.584 0.029 0.000 1.175 13 A CA 1.127 53.182 52.037 0.029 0.000 0.628 13 A CB -0.467 18.547 19.000 0.025 0.000 0.814 13 A HN 0.167 nan 8.150 nan 0.000 0.444 14 L N -0.795 120.441 121.223 0.022 0.000 2.275 14 L HA -0.132 4.207 4.340 -0.000 0.000 0.215 14 L C 2.296 179.185 176.870 0.032 0.000 1.119 14 L CA 1.119 55.970 54.840 0.019 0.000 0.790 14 L CB -0.465 41.596 42.059 0.004 0.000 0.919 14 L HN 0.442 nan 8.230 nan 0.000 0.443 15 E N -0.360 119.862 120.200 0.037 0.000 2.158 15 E HA -0.089 4.260 4.350 -0.000 0.000 0.191 15 E C 0.814 177.438 176.600 0.039 0.000 0.982 15 E CA 0.040 56.465 56.400 0.041 0.000 0.823 15 E CB 0.027 29.751 29.700 0.039 0.000 0.766 15 E HN 0.273 nan 8.360 nan 0.000 0.468 16 N N 1.525 120.247 118.700 0.038 0.000 2.442 16 N HA -0.005 4.735 4.740 -0.000 0.000 0.265 16 N C -1.739 173.798 175.510 0.045 0.000 1.138 16 N CA -1.519 51.554 53.050 0.039 0.000 0.956 16 N CB 1.165 39.675 38.487 0.039 0.000 1.067 16 N HN -0.117 nan 8.380 nan 0.000 0.474 17 P HA -0.005 nan 4.420 nan 0.000 0.225 17 P C 0.083 177.416 177.300 0.056 0.000 1.156 17 P CA 0.805 63.933 63.100 0.047 0.000 0.787 17 P CB 0.578 32.300 31.700 0.036 0.000 0.802 18 D N -0.535 119.897 120.400 0.053 0.000 2.349 18 D HA 0.053 4.693 4.640 -0.000 0.000 0.215 18 D C 0.481 176.834 176.300 0.088 0.000 1.016 18 D CA 0.510 54.544 54.000 0.057 0.000 0.870 18 D CB 0.139 40.964 40.800 0.041 0.000 0.917 18 D HN 0.105 nan 8.370 nan 0.000 0.524 19 S N 0.203 115.962 115.700 0.097 0.000 2.584 19 S HA 0.353 4.823 4.470 -0.000 0.000 0.273 19 S C -0.442 174.287 174.600 0.215 0.000 1.311 19 S CA -0.400 57.873 58.200 0.122 0.000 1.034 19 S CB 1.073 64.319 63.200 0.076 0.000 0.939 19 S HN 0.065 nan 8.310 nan 0.000 0.513 20 F N 2.707 122.670 119.950 0.022 0.000 2.579 20 F HA 0.547 5.074 4.527 -0.000 0.000 0.325 20 F C -1.245 174.570 175.800 0.025 0.000 1.162 20 F CA -1.006 57.007 58.000 0.021 0.000 0.946 20 F CB 0.583 39.598 39.000 0.026 0.000 1.211 20 F HN 0.354 nan 8.300 nan 0.000 0.447 21 I N 6.460 126.682 120.570 -0.579 0.000 2.315 21 I HA 0.352 4.521 4.170 -0.000 0.000 0.291 21 I C -0.738 175.016 176.117 -0.604 0.000 1.006 21 I CA -0.410 60.641 61.300 -0.415 0.000 1.265 21 I CB 1.372 39.206 38.000 -0.276 0.000 1.387 21 I HN 0.283 nan 8.210 nan 0.000 0.475 22 V N 6.753 126.512 119.914 -0.259 0.000 2.334 22 V HA 0.679 4.799 4.120 -0.000 0.000 0.281 22 V C 0.125 176.218 176.094 -0.003 0.000 1.016 22 V CA -0.571 61.666 62.300 -0.105 0.000 0.832 22 V CB 1.220 33.151 31.823 0.180 0.000 0.999 22 V HN 0.787 nan 8.190 nan 0.000 0.439 23 A N 8.144 130.911 122.820 -0.088 0.000 2.360 23 A HA 0.833 5.152 4.320 -0.000 0.000 0.309 23 A C -2.653 174.916 177.584 -0.025 0.000 1.311 23 A CA -1.697 50.312 52.037 -0.047 0.000 0.805 23 A CB 0.890 19.870 19.000 -0.033 0.000 1.144 23 A HN 0.559 nan 8.150 nan 0.000 0.486 24 P HA 0.203 nan 4.420 nan 0.000 0.271 24 P C 0.500 177.825 177.300 0.042 0.000 1.218 24 P CA 0.289 63.306 63.100 -0.140 0.000 0.780 24 P CB 0.852 32.187 31.700 -0.607 0.000 0.901 25 G N 1.528 110.410 108.800 0.138 0.000 2.360 25 G HA2 0.414 4.374 3.960 -0.000 0.000 0.279 25 G HA3 0.414 4.374 3.960 -0.000 0.000 0.279 25 G C -0.511 174.512 174.900 0.204 0.000 1.189 25 G CA -0.168 45.088 45.100 0.261 0.000 0.941 25 G HN 0.360 nan 8.290 nan 0.000 0.445 26 V N 3.022 123.034 119.914 0.163 0.000 2.815 26 V HA 0.519 4.639 4.120 -0.000 0.000 0.314 26 V C 0.066 176.253 176.094 0.154 0.000 1.064 26 V CA -0.482 61.886 62.300 0.115 0.000 0.952 26 V CB 1.919 33.749 31.823 0.011 0.000 1.020 26 V HN 0.857 nan 8.190 nan 0.000 0.439 27 Y N 0.588 120.902 120.300 0.023 0.000 2.666 27 Y HA 0.553 5.103 4.550 -0.000 0.000 0.260 27 Y C -0.209 175.689 175.900 -0.002 0.000 1.089 27 Y CA -0.537 57.573 58.100 0.017 0.000 1.246 27 Y CB 0.355 38.852 38.460 0.062 0.000 1.353 27 Y HN 0.648 nan 8.280 nan 0.000 0.558 28 D N -1.030 119.114 120.400 -0.426 0.000 2.809 28 D HA 0.198 4.838 4.640 -0.000 0.000 0.336 28 D C 1.049 177.189 176.300 -0.266 0.000 1.367 28 D CA -0.124 53.691 54.000 -0.307 0.000 0.815 28 D CB 0.648 41.249 40.800 -0.333 0.000 1.381 28 D HN 0.052 nan 8.370 nan 0.000 0.471 29 G N -0.126 108.569 108.800 -0.174 0.000 2.418 29 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 29 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 29 G C 1.586 176.418 174.900 -0.114 0.000 1.158 29 G CA 0.942 45.972 45.100 -0.117 0.000 0.771 29 G HN 0.367 nan 8.290 nan 0.000 0.545 30 L N 1.382 122.524 121.223 -0.135 0.000 1.994 30 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 30 L C 3.411 180.212 176.870 -0.114 0.000 1.071 30 L CA 1.672 56.452 54.840 -0.100 0.000 0.745 30 L CB -0.512 41.497 42.059 -0.083 0.000 0.892 30 L HN 0.432 nan 8.230 nan 0.000 0.431 31 S N 0.058 115.624 115.700 -0.224 0.000 2.383 31 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 31 S C 2.112 176.659 174.600 -0.089 0.000 1.030 31 S CA 1.026 59.121 58.200 -0.176 0.000 1.002 31 S CB -0.624 62.349 63.200 -0.379 0.000 0.829 31 S HN 0.400 nan 8.310 nan 0.000 0.467 32 A N 2.578 125.336 122.820 -0.105 0.000 1.898 32 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 32 A C 2.432 180.011 177.584 -0.009 0.000 1.181 32 A CA 1.210 53.220 52.037 -0.044 0.000 0.620 32 A CB -0.519 18.449 19.000 -0.053 0.000 0.819 32 A HN 0.552 nan 8.150 nan 0.000 0.442 33 R N -0.593 119.895 120.500 -0.020 0.000 2.090 33 R HA -0.036 4.303 4.340 -0.000 0.000 0.228 33 R C 2.023 178.335 176.300 0.019 0.000 1.110 33 R CA 1.288 57.388 56.100 0.001 0.000 0.973 33 R CB -0.611 29.686 30.300 -0.005 0.000 0.869 33 R HN 0.400 nan 8.270 nan 0.000 0.440 34 V N 1.473 121.396 119.914 0.015 0.000 2.287 34 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 34 V C 2.568 178.714 176.094 0.086 0.000 1.053 34 V CA 2.057 64.380 62.300 0.038 0.000 1.027 34 V CB -0.814 31.027 31.823 0.029 0.000 0.646 34 V HN 0.376 nan 8.190 nan 0.000 0.447 35 A N -0.128 122.751 122.820 0.100 0.000 1.877 35 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 35 A C 2.203 179.942 177.584 0.258 0.000 1.186 35 A CA 1.956 54.115 52.037 0.203 0.000 0.620 35 A CB -0.584 18.486 19.000 0.116 0.000 0.822 35 A HN 0.504 nan 8.150 nan 0.000 0.443 36 L N -0.574 120.734 121.223 0.143 0.000 2.093 36 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 36 L C 2.816 179.724 176.870 0.065 0.000 1.085 36 L CA 1.385 56.292 54.840 0.110 0.000 0.755 36 L CB -0.427 41.671 42.059 0.065 0.000 0.904 36 L HN 0.284 nan 8.230 nan 0.000 0.435 37 S N -0.128 115.602 115.700 0.050 0.000 2.383 37 S HA -0.222 4.247 4.470 -0.000 0.000 0.229 37 S C 2.199 176.800 174.600 0.002 0.000 1.030 37 S CA 1.254 59.467 58.200 0.021 0.000 1.002 37 S CB -0.357 62.854 63.200 0.019 0.000 0.829 37 S HN 0.512 nan 8.310 nan 0.000 0.467 38 A N 0.286 123.124 122.820 0.030 0.000 2.076 38 A HA 0.258 4.578 4.320 -0.000 0.000 0.220 38 A C 1.737 179.181 177.584 -0.233 0.000 1.160 38 A CA 1.512 53.519 52.037 -0.051 0.000 0.653 38 A CB -0.853 18.192 19.000 0.074 0.000 0.801 38 A HN 1.119 nan 8.150 nan 0.000 0.455 39 G N -2.841 105.853 108.800 -0.178 0.000 2.135 39 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.183 39 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.183 39 G C -0.068 174.680 174.900 -0.253 0.000 1.004 39 G CA -0.224 44.757 45.100 -0.198 0.000 0.677 39 G HN 0.307 nan 8.290 nan 0.000 0.512 40 F N 0.995 120.956 119.950 0.018 0.000 2.471 40 F HA 0.394 4.921 4.527 -0.000 0.000 0.353 40 F C 1.233 177.046 175.800 0.022 0.000 1.113 40 F CA 0.454 58.469 58.000 0.026 0.000 1.262 40 F CB 0.781 39.802 39.000 0.036 0.000 1.146 40 F HN 0.077 nan 8.300 nan 0.000 0.578 41 D N 1.294 121.811 120.400 0.194 0.000 2.368 41 D HA 0.426 5.066 4.640 -0.000 0.000 0.218 41 D C -0.268 176.094 176.300 0.104 0.000 1.112 41 D CA 0.076 54.144 54.000 0.112 0.000 0.834 41 D CB 0.456 41.300 40.800 0.074 0.000 0.953 41 D HN 0.489 nan 8.370 nan 0.000 0.505 42 A N 0.488 123.388 122.820 0.133 0.000 2.605 42 A HA 0.686 5.006 4.320 -0.000 0.000 0.294 42 A C -1.816 175.818 177.584 0.083 0.000 1.062 42 A CA -0.720 51.366 52.037 0.081 0.000 0.682 42 A CB 1.105 20.130 19.000 0.041 0.000 1.278 42 A HN 0.112 nan 8.150 nan 0.000 0.410 43 L N 0.920 122.183 121.223 0.066 0.000 2.388 43 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 43 L C -1.186 175.752 176.870 0.113 0.000 0.998 43 L CA -0.757 54.120 54.840 0.062 0.000 0.817 43 L CB 2.246 44.328 42.059 0.038 0.000 1.338 43 L HN 0.813 nan 8.230 nan 0.000 0.414 44 Y N 3.091 123.387 120.300 -0.005 0.000 2.328 44 Y HA 0.458 5.008 4.550 -0.000 0.000 0.337 44 Y C -0.175 175.758 175.900 0.055 0.000 0.966 44 Y CA -0.816 57.301 58.100 0.030 0.000 1.136 44 Y CB 1.579 40.045 38.460 0.010 0.000 1.170 44 Y HN 0.551 nan 8.280 nan 0.000 0.470 45 M N 6.947 126.268 119.600 -0.465 0.000 2.220 45 M HA 0.120 4.600 4.480 -0.000 0.000 0.343 45 M C -0.260 175.593 176.300 -0.744 0.000 1.470 45 M CA 0.099 55.149 55.300 -0.417 0.000 1.161 45 M CB 0.305 32.754 32.600 -0.251 0.000 1.737 45 M HN 0.851 nan 8.290 nan 0.000 0.464 46 T N 4.086 118.447 114.554 -0.323 0.000 2.749 46 T HA 0.341 4.690 4.350 -0.000 0.000 0.295 46 T C 1.336 176.072 174.700 0.060 0.000 0.936 46 T CA 0.156 62.220 62.100 -0.059 0.000 1.060 46 T CB 0.852 69.874 68.868 0.257 0.000 0.904 46 T HN 0.898 nan 8.240 nan 0.000 0.500 47 G N 4.432 113.291 108.800 0.100 0.000 2.719 47 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 47 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 47 G C 1.812 176.830 174.900 0.197 0.000 1.234 47 G CA 1.248 46.444 45.100 0.162 0.000 0.788 47 G HN 1.146 nan 8.290 nan 0.000 0.619 48 A N 0.621 123.590 122.820 0.248 0.000 1.909 48 A HA -0.073 4.247 4.320 -0.000 0.000 0.221 48 A C 2.783 180.502 177.584 0.225 0.000 1.223 48 A CA 2.936 55.139 52.037 0.277 0.000 0.658 48 A CB -1.386 17.888 19.000 0.457 0.000 0.831 48 A HN 0.996 nan 8.150 nan 0.000 0.462 49 G N -2.295 106.652 108.800 0.245 0.000 2.422 49 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.218 49 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.218 49 G C 1.532 176.517 174.900 0.142 0.000 1.140 49 G CA 1.616 46.792 45.100 0.127 0.000 0.775 49 G HN 0.471 nan 8.290 nan 0.000 0.545 50 T N 1.448 116.103 114.554 0.169 0.000 2.770 50 T HA 0.116 4.466 4.350 -0.000 0.000 0.263 50 T C 2.865 177.630 174.700 0.108 0.000 1.039 50 T CA 1.265 63.446 62.100 0.134 0.000 1.142 50 T CB -0.354 68.574 68.868 0.099 0.000 0.868 50 T HN 0.342 nan 8.240 nan 0.000 0.435 51 A N 1.629 124.542 122.820 0.154 0.000 1.892 51 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 51 A C 2.587 180.254 177.584 0.138 0.000 1.188 51 A CA 2.157 54.315 52.037 0.203 0.000 0.631 51 A CB -1.126 17.986 19.000 0.188 0.000 0.822 51 A HN 0.523 nan 8.150 nan 0.000 0.447 52 A N -1.557 121.313 122.820 0.084 0.000 1.968 52 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 52 A C 2.441 180.049 177.584 0.040 0.000 1.169 52 A CA 2.013 54.072 52.037 0.037 0.000 0.638 52 A CB -0.692 18.286 19.000 -0.037 0.000 0.812 52 A HN 0.538 nan 8.150 nan 0.000 0.446 53 S N -0.686 115.060 115.700 0.076 0.000 2.348 53 S HA -0.080 4.389 4.470 -0.000 0.000 0.219 53 S C 1.913 176.525 174.600 0.020 0.000 1.033 53 S CA 1.414 59.687 58.200 0.121 0.000 0.974 53 S CB -0.420 62.963 63.200 0.305 0.000 0.868 53 S HN 0.274 nan 8.310 nan 0.000 0.459 54 V N 1.628 121.498 119.914 -0.073 0.000 2.427 54 V HA -0.070 4.049 4.120 -0.000 0.000 0.248 54 V C 1.924 177.794 176.094 -0.373 0.000 1.051 54 V CA 1.716 63.850 62.300 -0.277 0.000 1.048 54 V CB -0.681 30.856 31.823 -0.476 0.000 0.666 54 V HN 0.593 nan 8.190 nan 0.000 0.456 55 H N -0.703 118.394 119.070 0.045 0.000 2.827 55 H HA 0.310 4.866 4.556 -0.000 0.000 0.269 55 H C 1.945 177.290 175.328 0.029 0.000 1.031 55 H CA 0.622 56.691 56.048 0.034 0.000 1.202 55 H CB 0.508 30.291 29.762 0.035 0.000 1.511 55 H HN 0.473 nan 8.280 nan 0.000 0.517 56 G N 1.764 110.625 108.800 0.102 0.000 2.283 56 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 56 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 56 G C 0.072 175.015 174.900 0.072 0.000 1.029 56 G CA 0.714 45.855 45.100 0.068 0.000 0.840 56 G HN 0.409 nan 8.290 nan 0.000 0.505 57 Q N -0.964 118.894 119.800 0.097 0.000 2.423 57 Q HA 0.796 5.136 4.340 -0.000 0.000 0.278 57 Q C 0.263 176.306 176.000 0.071 0.000 1.097 57 Q CA 0.203 56.056 55.803 0.083 0.000 0.809 57 Q CB 1.665 30.467 28.738 0.107 0.000 1.391 57 Q HN 1.057 nan 8.270 nan 0.000 0.428 58 A N 1.306 124.156 122.820 0.050 0.000 2.366 58 A HA 0.187 4.507 4.320 -0.000 0.000 0.250 58 A C -0.262 177.370 177.584 0.079 0.000 1.099 58 A CA -0.047 52.020 52.037 0.051 0.000 0.794 58 A CB 0.064 19.086 19.000 0.036 0.000 1.056 58 A HN 0.744 nan 8.150 nan 0.000 0.499 59 D N 0.494 120.952 120.400 0.097 0.000 2.441 59 D HA 0.279 4.919 4.640 -0.000 0.000 0.243 59 D C -0.137 176.223 176.300 0.100 0.000 1.257 59 D CA 0.536 54.611 54.000 0.125 0.000 1.027 59 D CB -0.507 40.395 40.800 0.170 0.000 1.084 59 D HN 0.385 nan 8.370 nan 0.000 0.514 60 L N 1.631 122.905 121.223 0.085 0.000 3.483 60 L HA 0.268 4.608 4.340 -0.000 0.000 0.327 60 L C 1.310 178.215 176.870 0.057 0.000 1.318 60 L CA -0.257 54.621 54.840 0.062 0.000 0.979 60 L CB 0.660 42.746 42.059 0.046 0.000 1.404 60 L HN 0.477 nan 8.230 nan 0.000 0.615 61 G N 0.543 109.390 108.800 0.078 0.000 2.160 61 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 61 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 61 G C 0.798 175.742 174.900 0.073 0.000 1.008 61 G CA 0.410 45.561 45.100 0.086 0.000 0.724 61 G HN 0.220 nan 8.290 nan 0.000 0.514 62 I N 0.648 121.248 120.570 0.051 0.000 2.315 62 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 62 I C 2.168 178.262 176.117 -0.038 0.000 1.117 62 I CA -0.030 61.254 61.300 -0.028 0.000 1.404 62 I CB -1.715 36.238 38.000 -0.080 0.000 1.071 62 I HN 0.358 nan 8.210 nan 0.000 0.419 63 C N 2.748 122.107 119.300 0.098 0.000 2.653 63 C HA 0.304 4.764 4.460 -0.000 0.000 0.421 63 C C 1.453 176.512 174.990 0.116 0.000 1.334 63 C CA -0.535 58.584 59.018 0.168 0.000 1.885 63 C CB -0.466 27.415 27.740 0.234 0.000 2.645 63 C HN 0.542 nan 8.230 nan 0.000 0.601 64 T N 1.261 115.835 114.554 0.032 0.000 2.862 64 T HA 0.356 4.705 4.350 -0.000 0.000 0.276 64 T C 1.002 175.455 174.700 -0.412 0.000 0.974 64 T CA -0.786 61.248 62.100 -0.111 0.000 0.966 64 T CB 0.632 69.458 68.868 -0.069 0.000 1.072 64 T HN 0.494 nan 8.240 nan 0.000 0.538 65 L N 1.488 122.271 121.223 -0.734 0.000 1.990 65 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 65 L C 2.078 178.764 176.870 -0.307 0.000 1.072 65 L CA 2.070 56.413 54.840 -0.829 0.000 0.755 65 L CB -1.706 40.022 42.059 -0.553 0.000 0.889 65 L HN 0.756 nan 8.230 nan 0.000 0.432 66 N N 0.181 118.771 118.700 -0.184 0.000 2.089 66 N HA -0.247 4.493 4.740 -0.000 0.000 0.198 66 N C 1.515 176.988 175.510 -0.061 0.000 1.017 66 N CA 2.024 55.022 53.050 -0.087 0.000 0.880 66 N CB -0.399 38.057 38.487 -0.051 0.000 1.042 66 N HN 0.538 nan 8.380 nan 0.000 0.446 67 D N -0.461 119.910 120.400 -0.048 0.000 2.091 67 D HA -0.057 4.582 4.640 -0.000 0.000 0.199 67 D C 1.987 178.274 176.300 -0.023 0.000 0.980 67 D CA 0.882 54.882 54.000 -0.001 0.000 0.831 67 D CB -0.153 40.715 40.800 0.112 0.000 0.987 67 D HN 0.228 nan 8.370 nan 0.000 0.460 68 M N 0.397 119.980 119.600 -0.029 0.000 2.099 68 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 68 M C 2.182 178.462 176.300 -0.033 0.000 1.067 68 M CA 0.886 56.200 55.300 0.024 0.000 1.124 68 M CB -0.835 31.850 32.600 0.142 0.000 1.353 68 M HN -0.001 nan 8.290 nan 0.000 0.410 69 R N 0.940 121.443 120.500 0.005 0.000 2.073 69 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 69 R C 2.005 178.220 176.300 -0.142 0.000 1.134 69 R CA 1.850 57.910 56.100 -0.066 0.000 0.952 69 R CB -0.593 29.753 30.300 0.076 0.000 0.850 69 R HN 0.324 nan 8.270 nan 0.000 0.433 70 A N 1.513 124.281 122.820 -0.086 0.000 1.873 70 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 70 A C 2.069 179.594 177.584 -0.099 0.000 1.193 70 A CA 2.043 54.032 52.037 -0.080 0.000 0.629 70 A CB -0.914 18.051 19.000 -0.058 0.000 0.826 70 A HN 0.482 nan 8.150 nan 0.000 0.447 71 N N -0.068 118.572 118.700 -0.100 0.000 2.084 71 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 71 N C 1.781 177.205 175.510 -0.142 0.000 1.030 71 N CA 1.873 54.861 53.050 -0.102 0.000 0.849 71 N CB -0.484 37.957 38.487 -0.076 0.000 1.012 71 N HN 0.389 nan 8.380 nan 0.000 0.423 72 A N 0.397 123.086 122.820 -0.218 0.000 1.972 72 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 72 A C 2.099 179.538 177.584 -0.241 0.000 1.169 72 A CA 1.736 53.596 52.037 -0.295 0.000 0.635 72 A CB -0.634 18.019 19.000 -0.578 0.000 0.810 72 A HN 0.600 nan 8.150 nan 0.000 0.446 73 E N -0.316 119.759 120.200 -0.208 0.000 2.107 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 73 E C 1.978 178.517 176.600 -0.101 0.000 0.982 73 E CA 1.478 57.790 56.400 -0.147 0.000 0.809 73 E CB -0.226 29.404 29.700 -0.118 0.000 0.756 73 E HN 0.720 nan 8.360 nan 0.000 0.459 74 M N 0.011 119.554 119.600 -0.095 0.000 2.123 74 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 74 M C 1.894 178.152 176.300 -0.071 0.000 1.069 74 M CA 1.524 56.780 55.300 -0.073 0.000 1.133 74 M CB -0.428 32.132 32.600 -0.067 0.000 1.356 74 M HN 0.085 nan 8.290 nan 0.000 0.415 75 I N 0.809 121.328 120.570 -0.085 0.000 2.163 75 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 75 I C 2.226 178.307 176.117 -0.061 0.000 1.085 75 I CA 1.624 62.879 61.300 -0.075 0.000 1.347 75 I CB -0.661 37.287 38.000 -0.086 0.000 1.044 75 I HN 0.417 nan 8.210 nan 0.000 0.408 76 S N 0.334 115.989 115.700 -0.075 0.000 2.465 76 S HA -0.124 4.345 4.470 -0.000 0.000 0.241 76 S C 1.520 176.099 174.600 -0.034 0.000 1.000 76 S CA 1.067 59.236 58.200 -0.053 0.000 0.964 76 S CB -0.284 62.876 63.200 -0.067 0.000 0.763 76 S HN 0.463 nan 8.310 nan 0.000 0.512 77 N N 0.127 118.804 118.700 -0.038 0.000 2.171 77 N HA 0.298 5.038 4.740 -0.000 0.000 0.212 77 N C 1.136 176.632 175.510 -0.023 0.000 1.184 77 N CA 0.008 53.041 53.050 -0.029 0.000 0.888 77 N CB 0.385 38.852 38.487 -0.034 0.000 1.038 77 N HN 0.354 nan 8.380 nan 0.000 0.517 78 I N -0.331 120.225 120.570 -0.023 0.000 2.202 78 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 78 I C 0.825 176.937 176.117 -0.008 0.000 1.091 78 I CA 1.060 62.350 61.300 -0.017 0.000 1.368 78 I CB -0.117 37.872 38.000 -0.018 0.000 1.058 78 I HN -0.087 nan 8.210 nan 0.000 0.410 79 S N 0.893 116.591 115.700 -0.004 0.000 2.532 79 S HA 0.342 4.812 4.470 -0.000 0.000 0.256 79 S C -1.792 172.810 174.600 0.003 0.000 1.298 79 S CA -1.553 56.649 58.200 0.003 0.000 1.166 79 S CB 0.877 64.085 63.200 0.014 0.000 1.022 79 S HN -0.119 nan 8.310 nan 0.000 0.480 80 P HA -0.085 nan 4.420 nan 0.000 0.220 80 P C 1.327 178.632 177.300 0.008 0.000 1.148 80 P CA 0.866 63.966 63.100 0.000 0.000 0.803 80 P CB 0.027 31.727 31.700 -0.001 0.000 0.782 81 S N -3.034 112.672 115.700 0.010 0.000 2.528 81 S HA 0.041 4.511 4.470 -0.000 0.000 0.219 81 S C 0.879 175.492 174.600 0.021 0.000 0.985 81 S CA 0.129 58.338 58.200 0.015 0.000 0.914 81 S CB -1.276 61.933 63.200 0.014 0.000 0.776 81 S HN -0.007 nan 8.310 nan 0.000 0.526 82 T N 5.714 120.282 114.554 0.023 0.000 2.794 82 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 82 T C -2.754 171.965 174.700 0.031 0.000 0.949 82 T CA -1.252 60.868 62.100 0.033 0.000 1.101 82 T CB 1.091 69.983 68.868 0.040 0.000 0.905 82 T HN 0.240 nan 8.240 nan 0.000 0.516 83 P HA 0.161 nan 4.420 nan 0.000 0.267 83 P C -0.816 176.510 177.300 0.042 0.000 1.205 83 P CA -0.173 62.950 63.100 0.039 0.000 0.765 83 P CB 0.443 32.167 31.700 0.039 0.000 0.828 84 V N 5.985 125.922 119.914 0.039 0.000 2.417 84 V HA 0.326 4.445 4.120 -0.000 0.000 0.291 84 V C 0.573 176.708 176.094 0.068 0.000 1.024 84 V CA -0.609 61.712 62.300 0.035 0.000 0.861 84 V CB 1.491 33.309 31.823 -0.008 0.000 0.985 84 V HN 0.386 nan 8.190 nan 0.000 0.436 85 I N 4.480 125.115 120.570 0.110 0.000 2.315 85 I HA 0.650 4.820 4.170 -0.000 0.000 0.291 85 I C 0.432 176.625 176.117 0.127 0.000 1.006 85 I CA 0.049 61.466 61.300 0.195 0.000 1.265 85 I CB 1.449 39.625 38.000 0.294 0.000 1.387 85 I HN 0.698 nan 8.210 nan 0.000 0.475 86 A N 5.151 128.056 122.820 0.141 0.000 2.331 86 A HA 0.415 4.735 4.320 -0.000 0.000 0.320 86 A C -0.595 177.027 177.584 0.064 0.000 1.138 86 A CA -0.679 51.359 52.037 0.003 0.000 0.790 86 A CB 0.941 19.908 19.000 -0.054 0.000 1.206 86 A HN 0.632 nan 8.150 nan 0.000 0.470 87 D N 1.589 121.884 120.400 -0.174 0.000 2.472 87 D HA 0.309 4.948 4.640 -0.000 0.000 0.237 87 D C 0.736 177.038 176.300 0.002 0.000 1.141 87 D CA 1.238 55.025 54.000 -0.355 0.000 0.875 87 D CB 1.000 41.738 40.800 -0.103 0.000 1.192 87 D HN 0.588 nan 8.370 nan 0.000 0.450 88 A N 3.190 125.955 122.820 -0.091 0.000 2.661 88 A HA 0.187 4.507 4.320 -0.000 0.000 0.278 88 A C 0.805 178.300 177.584 -0.147 0.000 1.090 88 A CA 0.207 52.302 52.037 0.097 0.000 0.969 88 A CB 0.313 19.405 19.000 0.154 0.000 1.240 88 A HN 0.642 nan 8.150 nan 0.000 0.578 89 D N -0.195 120.129 120.400 -0.127 0.000 3.996 89 D HA -0.241 4.399 4.640 -0.000 0.000 0.140 89 D C 1.234 177.409 176.300 -0.207 0.000 0.829 89 D CA 3.013 56.918 54.000 -0.158 0.000 1.111 89 D CB -1.178 39.492 40.800 -0.216 0.000 0.516 89 D HN 0.747 nan 8.370 nan 0.000 0.517 90 T N -1.829 112.514 114.554 -0.352 0.000 3.085 90 T HA 0.476 4.826 4.350 -0.000 0.000 0.264 90 T C 1.249 175.781 174.700 -0.279 0.000 1.019 90 T CA 1.209 63.176 62.100 -0.222 0.000 0.910 90 T CB 0.590 69.372 68.868 -0.143 0.000 1.059 90 T HN 1.269 nan 8.240 nan 0.000 0.542 91 G N 1.494 109.973 108.800 -0.535 0.000 2.136 91 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 91 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 91 G C 0.313 175.115 174.900 -0.163 0.000 0.989 91 G CA -0.118 44.793 45.100 -0.314 0.000 0.682 91 G HN 0.752 nan 8.290 nan 0.000 0.522 92 Y N -2.147 118.147 120.300 -0.010 0.000 3.491 92 Y HA -0.028 4.522 4.550 -0.000 0.000 0.215 92 Y C 1.769 177.666 175.900 -0.004 0.000 1.219 92 Y CA 1.862 59.959 58.100 -0.006 0.000 1.485 92 Y CB -1.507 36.944 38.460 -0.015 0.000 1.450 92 Y HN 1.983 nan 8.280 nan 0.000 0.603 93 G N -1.760 107.066 108.800 0.043 0.000 2.240 93 G HA2 0.418 4.378 3.960 -0.000 0.000 0.199 93 G HA3 0.418 4.378 3.960 -0.000 0.000 0.199 93 G C 0.113 175.024 174.900 0.019 0.000 1.342 93 G CA -0.225 44.899 45.100 0.039 0.000 1.145 93 G HN 0.836 nan 8.290 nan 0.000 0.477 94 G N -0.244 108.569 108.800 0.020 0.000 2.568 94 G HA2 0.609 4.568 3.960 -0.000 0.000 0.293 94 G HA3 0.609 4.568 3.960 -0.000 0.000 0.293 94 G C -0.898 174.008 174.900 0.010 0.000 1.347 94 G CA -0.036 45.071 45.100 0.012 0.000 1.039 94 G HN 0.480 nan 8.290 nan 0.000 0.523 95 P HA -0.211 nan 4.420 nan 0.000 0.221 95 P C 2.100 179.405 177.300 0.008 0.000 1.160 95 P CA 1.417 64.519 63.100 0.003 0.000 0.933 95 P CB 0.045 31.745 31.700 -0.001 0.000 0.793 96 I N -2.003 118.572 120.570 0.009 0.000 2.091 96 I HA -0.282 3.887 4.170 -0.000 0.000 0.240 96 I C 2.316 178.440 176.117 0.013 0.000 1.046 96 I CA 2.007 63.313 61.300 0.009 0.000 1.306 96 I CB -1.678 36.329 38.000 0.011 0.000 1.018 96 I HN 0.036 nan 8.210 nan 0.000 0.404 97 M N -0.137 119.477 119.600 0.023 0.000 2.117 97 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 97 M C 2.533 178.853 176.300 0.034 0.000 1.065 97 M CA 1.176 56.499 55.300 0.040 0.000 1.114 97 M CB -1.048 31.596 32.600 0.073 0.000 1.361 97 M HN 0.088 nan 8.290 nan 0.000 0.408 98 V N 0.671 120.599 119.914 0.024 0.000 2.392 98 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 98 V C 2.711 178.802 176.094 -0.005 0.000 1.059 98 V CA 1.874 64.183 62.300 0.015 0.000 1.051 98 V CB -1.307 30.530 31.823 0.023 0.000 0.658 98 V HN 0.487 nan 8.190 nan 0.000 0.455 99 A N 0.634 123.454 122.820 0.000 0.000 1.877 99 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 99 A C 2.357 179.922 177.584 -0.031 0.000 1.186 99 A CA 1.919 53.952 52.037 -0.007 0.000 0.620 99 A CB -0.476 18.525 19.000 0.001 0.000 0.822 99 A HN 0.580 nan 8.150 nan 0.000 0.443 100 R N -0.791 119.695 120.500 -0.024 0.000 2.081 100 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 100 R C 2.150 178.406 176.300 -0.074 0.000 1.131 100 R CA 1.713 57.793 56.100 -0.033 0.000 0.960 100 R CB -1.286 29.005 30.300 -0.016 0.000 0.856 100 R HN 0.480 nan 8.270 nan 0.000 0.436 101 T N 1.069 115.556 114.554 -0.112 0.000 2.665 101 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 101 T C 1.934 176.366 174.700 -0.447 0.000 1.035 101 T CA 2.160 64.091 62.100 -0.282 0.000 1.151 101 T CB -0.378 68.316 68.868 -0.289 0.000 0.862 101 T HN 0.358 nan 8.240 nan 0.000 0.438 102 T N 1.883 116.216 114.554 -0.368 0.000 2.737 102 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 102 T C 1.987 176.578 174.700 -0.181 0.000 1.038 102 T CA 1.210 63.068 62.100 -0.403 0.000 1.144 102 T CB -0.290 68.513 68.868 -0.108 0.000 0.866 102 T HN 0.530 nan 8.240 nan 0.000 0.434 103 E N 1.144 121.289 120.200 -0.091 0.000 2.058 103 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 103 E C 2.547 179.139 176.600 -0.013 0.000 0.997 103 E CA 1.221 57.600 56.400 -0.034 0.000 0.801 103 E CB -0.126 29.562 29.700 -0.021 0.000 0.746 103 E HN 0.572 nan 8.360 nan 0.000 0.450 104 Q N -0.391 119.406 119.800 -0.005 0.000 2.020 104 Q HA -0.159 4.181 4.340 -0.000 0.000 0.198 104 Q C 2.047 178.103 176.000 0.093 0.000 0.974 104 Q CA 1.166 56.995 55.803 0.043 0.000 0.829 104 Q CB -0.266 28.506 28.738 0.057 0.000 0.894 104 Q HN 0.306 nan 8.270 nan 0.000 0.433 105 Y N 1.478 121.684 120.300 -0.158 0.000 2.069 105 Y HA -0.313 4.237 4.550 -0.000 0.000 0.278 105 Y C 2.715 178.550 175.900 -0.108 0.000 1.175 105 Y CA 1.204 59.203 58.100 -0.169 0.000 1.134 105 Y CB -0.908 37.355 38.460 -0.329 0.000 0.965 105 Y HN 0.048 nan 8.280 nan 0.000 0.498 106 S N -0.016 115.716 115.700 0.053 0.000 2.427 106 S HA -0.315 4.155 4.470 -0.000 0.000 0.231 106 S C 2.025 176.637 174.600 0.021 0.000 1.045 106 S CA 2.044 60.266 58.200 0.036 0.000 1.154 106 S CB -0.472 62.743 63.200 0.024 0.000 1.093 106 S HN 0.432 nan 8.310 nan 0.000 0.422 107 R N 0.716 121.224 120.500 0.012 0.000 2.211 107 R HA -0.029 4.311 4.340 -0.000 0.000 0.240 107 R C 2.441 178.735 176.300 -0.010 0.000 1.144 107 R CA 1.313 57.415 56.100 0.003 0.000 0.992 107 R CB -0.423 29.877 30.300 0.000 0.000 0.869 107 R HN 0.258 nan 8.270 nan 0.000 0.462 108 S N -1.097 114.590 115.700 -0.021 0.000 2.414 108 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 108 S C 1.336 175.906 174.600 -0.050 0.000 1.022 108 S CA 1.091 59.260 58.200 -0.052 0.000 0.958 108 S CB 0.631 63.770 63.200 -0.101 0.000 0.797 108 S HN 0.686 nan 8.310 nan 0.000 0.493 109 G N 0.403 109.184 108.800 -0.033 0.000 2.198 109 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.156 109 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.156 109 G C -0.057 174.834 174.900 -0.015 0.000 1.012 109 G CA -0.304 44.785 45.100 -0.018 0.000 0.692 109 G HN 0.317 nan 8.290 nan 0.000 0.492 110 V N 1.650 121.548 119.914 -0.026 0.000 2.479 110 V HA 0.463 4.583 4.120 -0.000 0.000 0.281 110 V C 1.839 177.978 176.094 0.075 0.000 1.031 110 V CA 0.832 63.126 62.300 -0.010 0.000 1.038 110 V CB 0.778 32.570 31.823 -0.052 0.000 0.981 110 V HN 0.744 nan 8.190 nan 0.000 0.478 111 A N 4.509 127.375 122.820 0.076 0.000 1.873 111 A HA 0.384 4.704 4.320 -0.000 0.000 0.215 111 A C 1.178 178.856 177.584 0.156 0.000 1.186 111 A CA 1.570 53.666 52.037 0.097 0.000 0.616 111 A CB -0.073 18.970 19.000 0.071 0.000 0.823 111 A HN 1.212 nan 8.150 nan 0.000 0.442 112 A N -2.014 120.928 122.820 0.203 0.000 2.569 112 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 112 A C -0.762 177.078 177.584 0.427 0.000 1.136 112 A CA -0.254 51.943 52.037 0.267 0.000 0.710 112 A CB 0.793 19.891 19.000 0.164 0.000 1.303 112 A HN 1.312 nan 8.150 nan 0.000 0.413 113 F N -1.265 118.801 119.950 0.192 0.000 2.668 113 F HA 0.783 5.310 4.527 -0.000 0.000 0.309 113 F C -0.907 175.026 175.800 0.222 0.000 1.117 113 F CA -0.875 57.255 58.000 0.215 0.000 0.951 113 F CB 1.082 40.240 39.000 0.263 0.000 1.323 113 F HN 0.880 nan 8.300 nan 0.000 0.451 114 H N 1.052 120.217 119.070 0.158 0.000 2.495 114 H HA 0.768 5.324 4.556 -0.000 0.000 0.348 114 H C -1.441 173.885 175.328 -0.002 0.000 1.113 114 H CA -1.187 54.862 56.048 0.002 0.000 1.195 114 H CB 1.781 31.627 29.762 0.140 0.000 1.521 114 H HN 0.778 nan 8.280 nan 0.000 0.509 115 I N 3.744 124.344 120.570 0.050 0.000 2.378 115 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 115 I C 0.289 176.482 176.117 0.127 0.000 0.992 115 I CA -0.779 60.560 61.300 0.065 0.000 1.154 115 I CB 1.603 39.626 38.000 0.038 0.000 1.315 115 I HN 0.835 nan 8.210 nan 0.000 0.448 116 E N 5.491 125.728 120.200 0.062 0.000 2.302 116 E HA 0.226 4.576 4.350 -0.000 0.000 0.255 116 E C -0.753 175.820 176.600 -0.046 0.000 1.099 116 E CA -0.536 55.846 56.400 -0.030 0.000 0.929 116 E CB 1.353 30.979 29.700 -0.123 0.000 1.203 116 E HN 0.602 nan 8.360 nan 0.000 0.459 117 D N -0.200 120.008 120.400 -0.320 0.000 2.463 117 D HA 0.050 4.689 4.640 -0.000 0.000 0.224 117 D C -0.049 176.140 176.300 -0.186 0.000 1.174 117 D CA -0.243 53.511 54.000 -0.411 0.000 0.829 117 D CB 0.087 40.284 40.800 -1.004 0.000 0.993 117 D HN 0.303 nan 8.370 nan 0.000 0.497 118 Q N 0.220 119.951 119.800 -0.116 0.000 2.318 118 Q HA 0.329 4.668 4.340 -0.000 0.000 0.222 118 Q C 0.263 176.242 176.000 -0.035 0.000 1.003 118 Q CA -0.810 54.954 55.803 -0.065 0.000 0.936 118 Q CB 1.896 30.602 28.738 -0.053 0.000 1.204 118 Q HN -0.023 nan 8.270 nan 0.000 0.524 119 V N 1.402 121.304 119.914 -0.020 0.000 3.332 119 V HA -0.189 3.930 4.120 -0.000 0.000 0.305 119 V C 1.493 177.579 176.094 -0.014 0.000 1.114 119 V CA 0.735 63.030 62.300 -0.009 0.000 1.194 119 V CB 0.886 32.708 31.823 -0.002 0.000 1.027 119 V HN 0.880 nan 8.190 nan 0.000 0.492 120 Q N 1.060 120.856 119.800 -0.008 0.000 2.167 120 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 120 Q C 1.258 177.261 176.000 0.005 0.000 0.970 120 Q CA 1.521 57.316 55.803 -0.013 0.000 0.855 120 Q CB -0.060 28.678 28.738 0.001 0.000 0.911 120 Q HN 0.985 nan 8.270 nan 0.000 0.438 121 T N 0.396 114.958 114.554 0.013 0.000 4.099 121 T HA 0.225 4.575 4.350 -0.000 0.000 0.223 121 T C -0.363 174.348 174.700 0.018 0.000 0.968 121 T CA -0.679 61.434 62.100 0.021 0.000 0.966 121 T CB -0.395 68.483 68.868 0.018 0.000 1.328 121 T HN 0.154 nan 8.240 nan 0.000 0.783 122 K N 1.395 121.805 120.400 0.016 0.000 2.336 122 K HA 0.289 4.609 4.320 -0.000 0.000 0.262 122 K C 0.426 177.046 176.600 0.033 0.000 0.992 122 K CA -0.738 55.558 56.287 0.014 0.000 0.927 122 K CB 0.578 33.080 32.500 0.003 0.000 0.956 122 K HN 0.637 nan 8.250 nan 0.000 0.495 123 R N 0.608 121.128 120.500 0.033 0.000 2.832 123 R HA 0.463 4.803 4.340 -0.000 0.000 0.271 123 R C -0.629 175.711 176.300 0.066 0.000 0.996 123 R CA -1.010 55.121 56.100 0.052 0.000 0.977 123 R CB 1.120 31.446 30.300 0.044 0.000 1.168 123 R HN 0.846 nan 8.270 nan 0.000 0.482 124 C N 1.743 121.105 119.300 0.102 0.000 2.502 124 C HA 0.133 4.593 4.460 -0.000 0.000 0.404 124 C C 1.781 176.837 174.990 0.110 0.000 1.409 124 C CA 0.730 59.832 59.018 0.140 0.000 1.648 124 C CB -0.570 27.293 27.740 0.205 0.000 2.571 124 C HN 0.960 nan 8.230 nan 0.000 0.601 125 G N 3.608 112.460 108.800 0.087 0.000 3.210 125 G HA2 0.068 4.027 3.960 -0.000 0.000 0.220 125 G HA3 0.068 4.027 3.960 -0.000 0.000 0.220 125 G C 0.926 175.756 174.900 -0.116 0.000 1.200 125 G CA 0.096 45.181 45.100 -0.024 0.000 0.834 125 G HN 0.988 nan 8.290 nan 0.000 0.524 126 H N -0.258 118.855 119.070 0.072 0.000 2.512 126 H HA 0.285 4.841 4.556 -0.000 0.000 0.276 126 H C -0.016 175.353 175.328 0.068 0.000 1.126 126 H CA -0.221 55.871 56.048 0.074 0.000 1.060 126 H CB 0.703 30.524 29.762 0.098 0.000 1.646 126 H HN 0.204 nan 8.280 nan 0.000 0.571 127 L N 0.896 122.197 121.223 0.131 0.000 2.325 127 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 127 L C 0.745 177.646 176.870 0.051 0.000 1.023 127 L CA -1.078 53.817 54.840 0.092 0.000 0.811 127 L CB 1.540 43.647 42.059 0.080 0.000 1.249 127 L HN 0.055 nan 8.230 nan 0.000 0.431 128 A N 1.780 124.626 122.820 0.044 0.000 2.613 128 A HA 0.326 4.645 4.320 -0.000 0.000 0.230 128 A C 1.253 178.846 177.584 0.014 0.000 1.051 128 A CA 0.891 52.942 52.037 0.024 0.000 0.754 128 A CB -0.402 18.612 19.000 0.022 0.000 0.979 128 A HN 1.297 nan 8.150 nan 0.000 0.510 129 G N 0.995 109.796 108.800 0.002 0.000 2.149 129 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 129 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 129 G C 0.099 174.994 174.900 -0.007 0.000 1.018 129 G CA 0.502 45.599 45.100 -0.005 0.000 0.728 129 G HN 0.955 nan 8.290 nan 0.000 0.508 130 K N -0.164 120.230 120.400 -0.011 0.000 2.448 130 K HA 0.357 4.677 4.320 -0.000 0.000 0.278 130 K C 0.453 177.043 176.600 -0.016 0.000 1.009 130 K CA -0.083 56.196 56.287 -0.013 0.000 0.995 130 K CB 0.701 33.188 32.500 -0.022 0.000 0.917 130 K HN 0.113 nan 8.250 nan 0.000 0.481 131 I N 5.020 125.583 120.570 -0.011 0.000 2.378 131 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 131 I C 0.025 176.140 176.117 -0.004 0.000 0.992 131 I CA -0.552 60.745 61.300 -0.006 0.000 1.154 131 I CB 1.047 39.045 38.000 -0.003 0.000 1.315 131 I HN 0.461 nan 8.210 nan 0.000 0.448 132 L N 5.904 127.136 121.223 0.015 0.000 2.331 132 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 132 L C 0.129 177.003 176.870 0.008 0.000 1.015 132 L CA -1.046 53.795 54.840 0.001 0.000 0.807 132 L CB 1.702 43.765 42.059 0.007 0.000 1.293 132 L HN 0.187 nan 8.230 nan 0.000 0.451 133 V N -0.094 119.812 119.914 -0.014 0.000 3.109 133 V HA 0.242 4.361 4.120 -0.000 0.000 0.317 133 V C -0.711 175.382 176.094 -0.002 0.000 1.074 133 V CA -0.411 61.892 62.300 0.005 0.000 1.033 133 V CB 2.091 33.926 31.823 0.021 0.000 1.111 133 V HN 0.978 nan 8.190 nan 0.000 0.458 134 D N 0.990 121.399 120.400 0.014 0.000 2.383 134 D HA 0.168 4.808 4.640 -0.000 0.000 0.248 134 D C 0.922 177.245 176.300 0.039 0.000 1.170 134 D CA 0.089 54.090 54.000 0.002 0.000 0.977 134 D CB 0.901 41.703 40.800 0.003 0.000 1.120 134 D HN 0.437 nan 8.370 nan 0.000 0.481 135 T N 0.052 114.619 114.554 0.020 0.000 2.665 135 T HA -0.166 4.183 4.350 -0.000 0.000 0.268 135 T C 0.923 175.675 174.700 0.087 0.000 1.035 135 T CA 1.824 63.973 62.100 0.082 0.000 1.151 135 T CB -0.415 68.469 68.868 0.027 0.000 0.862 135 T HN 0.473 nan 8.240 nan 0.000 0.438 136 D N 1.027 121.448 120.400 0.034 0.000 2.087 136 D HA -0.092 4.547 4.640 -0.000 0.000 0.192 136 D C 2.350 178.664 176.300 0.023 0.000 0.993 136 D CA 1.459 55.467 54.000 0.014 0.000 0.828 136 D CB -1.049 39.753 40.800 0.003 0.000 0.968 136 D HN 0.312 nan 8.370 nan 0.000 0.448 137 T N 0.195 114.774 114.554 0.043 0.000 2.699 137 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 137 T C 1.786 176.533 174.700 0.078 0.000 1.036 137 T CA 1.311 63.440 62.100 0.047 0.000 1.147 137 T CB -0.510 68.388 68.868 0.049 0.000 0.862 137 T HN 0.195 nan 8.240 nan 0.000 0.446 138 Y N 1.567 121.848 120.300 -0.032 0.000 2.163 138 Y HA -0.075 4.475 4.550 -0.000 0.000 0.288 138 Y C 2.319 178.201 175.900 -0.029 0.000 1.136 138 Y CA 0.415 58.494 58.100 -0.035 0.000 1.147 138 Y CB -0.722 37.711 38.460 -0.045 0.000 0.987 138 Y HN -0.010 nan 8.280 nan 0.000 0.509 139 V N -0.550 119.212 119.914 -0.254 0.000 2.343 139 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 139 V C 2.369 178.322 176.094 -0.237 0.000 1.051 139 V CA 2.304 64.401 62.300 -0.338 0.000 1.036 139 V CB -1.148 30.579 31.823 -0.161 0.000 0.654 139 V HN 0.456 nan 8.190 nan 0.000 0.451 140 T N -0.221 114.253 114.554 -0.133 0.000 2.620 140 T HA -0.316 4.034 4.350 -0.000 0.000 0.267 140 T C 2.051 176.692 174.700 -0.097 0.000 1.044 140 T CA 2.185 64.234 62.100 -0.086 0.000 1.161 140 T CB -0.266 68.578 68.868 -0.041 0.000 0.862 140 T HN 0.465 nan 8.240 nan 0.000 0.438 141 R N 0.168 120.597 120.500 -0.119 0.000 2.091 141 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 141 R C 2.425 178.655 176.300 -0.116 0.000 1.136 141 R CA 1.399 57.444 56.100 -0.091 0.000 0.959 141 R CB -0.438 29.826 30.300 -0.060 0.000 0.856 141 R HN 0.377 nan 8.270 nan 0.000 0.437 142 I N 0.605 121.034 120.570 -0.235 0.000 2.179 142 I HA -0.236 3.933 4.170 -0.000 0.000 0.242 142 I C 2.289 178.347 176.117 -0.098 0.000 1.088 142 I CA 1.432 62.618 61.300 -0.190 0.000 1.357 142 I CB -1.060 36.763 38.000 -0.294 0.000 1.051 142 I HN 0.167 nan 8.210 nan 0.000 0.409 143 R N 0.443 120.881 120.500 -0.102 0.000 2.152 143 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 143 R C 2.281 178.566 176.300 -0.025 0.000 1.117 143 R CA 1.306 57.371 56.100 -0.058 0.000 0.981 143 R CB -0.084 30.179 30.300 -0.061 0.000 0.870 143 R HN 0.413 nan 8.270 nan 0.000 0.451 144 A N 0.364 123.172 122.820 -0.021 0.000 1.903 144 A HA 0.051 4.370 4.320 -0.000 0.000 0.213 144 A C 2.240 179.843 177.584 0.032 0.000 1.185 144 A CA 1.114 53.152 52.037 0.002 0.000 0.628 144 A CB -0.389 18.610 19.000 -0.002 0.000 0.830 144 A HN 0.360 nan 8.150 nan 0.000 0.446 145 A N 0.264 123.118 122.820 0.058 0.000 1.877 145 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 145 A C 2.371 180.025 177.584 0.116 0.000 1.186 145 A CA 2.496 54.619 52.037 0.143 0.000 0.620 145 A CB -1.389 17.742 19.000 0.219 0.000 0.822 145 A HN 1.123 nan 8.150 nan 0.000 0.443 146 V N -2.020 117.932 119.914 0.063 0.000 2.237 146 V HA -0.345 3.775 4.120 -0.000 0.000 0.245 146 V C 2.206 178.325 176.094 0.043 0.000 1.046 146 V CA 2.396 64.728 62.300 0.053 0.000 1.007 146 V CB -1.583 30.257 31.823 0.029 0.000 0.638 146 V HN 0.588 nan 8.190 nan 0.000 0.445 147 Q N 0.802 120.617 119.800 0.025 0.000 2.152 147 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 147 Q C 2.497 178.513 176.000 0.028 0.000 0.985 147 Q CA 2.260 58.075 55.803 0.020 0.000 0.863 147 Q CB -0.659 28.084 28.738 0.008 0.000 0.904 147 Q HN 0.816 nan 8.270 nan 0.000 0.422 148 A N 1.856 124.697 122.820 0.035 0.000 1.873 148 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 148 A C 2.067 179.675 177.584 0.040 0.000 1.193 148 A CA 2.047 54.104 52.037 0.034 0.000 0.629 148 A CB -0.696 18.324 19.000 0.034 0.000 0.826 148 A HN 0.492 nan 8.150 nan 0.000 0.447 149 R N -0.443 120.095 120.500 0.064 0.000 2.075 149 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 149 R C 2.115 178.445 176.300 0.050 0.000 1.126 149 R CA 1.649 57.790 56.100 0.068 0.000 0.963 149 R CB -0.676 29.687 30.300 0.106 0.000 0.858 149 R HN 0.623 nan 8.270 nan 0.000 0.435 150 Q N 0.599 120.425 119.800 0.044 0.000 2.030 150 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 150 Q C 2.338 178.354 176.000 0.026 0.000 0.986 150 Q CA 1.630 57.453 55.803 0.034 0.000 0.843 150 Q CB -0.268 28.487 28.738 0.029 0.000 0.904 150 Q HN 0.360 nan 8.270 nan 0.000 0.420 151 R N 0.610 121.123 120.500 0.022 0.000 2.153 151 R HA -0.196 4.144 4.340 -0.000 0.000 0.252 151 R C 2.260 178.571 176.300 0.017 0.000 1.158 151 R CA 1.842 57.952 56.100 0.017 0.000 0.975 151 R CB -0.322 29.986 30.300 0.014 0.000 0.871 151 R HN 0.500 nan 8.270 nan 0.000 0.450 152 I N -5.262 115.320 120.570 0.021 0.000 3.854 152 I HA 0.339 4.508 4.170 -0.000 0.000 0.312 152 I C 0.924 177.054 176.117 0.023 0.000 1.273 152 I CA 0.661 61.973 61.300 0.020 0.000 1.298 152 I CB 0.892 38.902 38.000 0.018 0.000 1.071 152 I HN 0.184 nan 8.210 nan 0.000 0.428 153 G N 2.064 110.881 108.800 0.028 0.000 2.131 153 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 153 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 153 G C 0.242 175.164 174.900 0.035 0.000 0.990 153 G CA 0.289 45.407 45.100 0.029 0.000 0.671 153 G HN 0.681 nan 8.290 nan 0.000 0.521 154 S N -0.364 115.362 115.700 0.044 0.000 2.562 154 S HA 0.495 4.965 4.470 -0.000 0.000 0.275 154 S C 0.961 175.600 174.600 0.066 0.000 1.281 154 S CA 0.088 58.319 58.200 0.053 0.000 1.045 154 S CB 1.029 64.265 63.200 0.059 0.000 0.962 154 S HN 0.140 nan 8.310 nan 0.000 0.503 155 D N 2.886 123.325 120.400 0.065 0.000 2.363 155 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 155 D C 0.800 177.159 176.300 0.098 0.000 1.020 155 D CA 0.148 54.191 54.000 0.072 0.000 0.892 155 D CB -0.281 40.554 40.800 0.059 0.000 0.900 155 D HN 0.646 nan 8.370 nan 0.000 0.531 156 I N 1.317 121.962 120.570 0.125 0.000 2.948 156 I HA -0.188 3.982 4.170 -0.000 0.000 0.303 156 I C -0.181 176.053 176.117 0.196 0.000 1.224 156 I CA 0.157 61.570 61.300 0.189 0.000 1.442 156 I CB 0.711 38.867 38.000 0.260 0.000 1.328 156 I HN -0.327 nan 8.210 nan 0.000 0.578 157 V N 8.304 128.329 119.914 0.185 0.000 2.406 157 V HA 0.127 4.247 4.120 -0.000 0.000 0.272 157 V C 0.097 176.204 176.094 0.021 0.000 1.043 157 V CA -0.602 61.761 62.300 0.104 0.000 0.915 157 V CB 1.009 32.873 31.823 0.067 0.000 0.988 157 V HN 0.469 nan 8.190 nan 0.000 0.466 158 V N 7.322 127.199 119.914 -0.063 0.000 2.299 158 V HA 0.302 4.422 4.120 -0.000 0.000 0.255 158 V C 0.255 176.228 176.094 -0.201 0.000 1.100 158 V CA -0.104 62.010 62.300 -0.310 0.000 0.938 158 V CB 0.090 31.824 31.823 -0.149 0.000 1.139 158 V HN 0.646 nan 8.190 nan 0.000 0.490 159 I N 4.034 124.469 120.570 -0.224 0.000 2.416 159 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 159 I C 0.777 176.891 176.117 -0.006 0.000 1.051 159 I CA 0.189 61.454 61.300 -0.058 0.000 1.375 159 I CB 1.063 39.105 38.000 0.070 0.000 1.407 159 I HN 0.571 nan 8.210 nan 0.000 0.516 160 A N 7.651 130.515 122.820 0.074 0.000 2.276 160 A HA 0.661 4.981 4.320 -0.000 0.000 0.316 160 A C -0.181 177.510 177.584 0.177 0.000 1.229 160 A CA -0.587 51.546 52.037 0.160 0.000 0.851 160 A CB 0.693 19.843 19.000 0.250 0.000 1.165 160 A HN 0.833 nan 8.150 nan 0.000 0.513 161 R N 1.466 122.023 120.500 0.095 0.000 2.670 161 R HA 0.668 5.008 4.340 -0.000 0.000 0.289 161 R C -1.055 175.145 176.300 -0.166 0.000 0.965 161 R CA -0.138 55.867 56.100 -0.159 0.000 0.899 161 R CB 1.799 31.661 30.300 -0.730 0.000 1.173 161 R HN 0.617 nan 8.270 nan 0.000 0.456 162 T N 0.998 115.450 114.554 -0.170 0.000 2.824 162 T HA 0.239 4.588 4.350 -0.000 0.000 0.282 162 T C -0.443 174.139 174.700 -0.196 0.000 0.993 162 T CA -0.681 61.277 62.100 -0.238 0.000 0.967 162 T CB 1.283 70.028 68.868 -0.205 0.000 0.960 162 T HN 0.656 nan 8.240 nan 0.000 0.441 163 D N 2.854 123.129 120.400 -0.209 0.000 2.395 163 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 163 D C 1.302 177.553 176.300 -0.083 0.000 1.146 163 D CA 0.150 54.062 54.000 -0.146 0.000 0.830 163 D CB 0.525 41.240 40.800 -0.142 0.000 0.958 163 D HN 0.628 nan 8.370 nan 0.000 0.501 164 S N -0.388 115.270 115.700 -0.070 0.000 2.540 164 S HA -0.011 4.459 4.470 -0.000 0.000 0.218 164 S C 1.706 176.339 174.600 0.054 0.000 0.977 164 S CA -0.353 57.858 58.200 0.018 0.000 0.918 164 S CB 0.294 63.475 63.200 -0.032 0.000 0.806 164 S HN 0.133 nan 8.310 nan 0.000 0.496 165 L N 2.836 124.071 121.223 0.019 0.000 1.994 165 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 165 L C 2.705 179.602 176.870 0.045 0.000 1.071 165 L CA 2.619 57.490 54.840 0.052 0.000 0.745 165 L CB -1.211 40.886 42.059 0.064 0.000 0.892 165 L HN 0.595 nan 8.230 nan 0.000 0.431 166 Q N -1.199 118.609 119.800 0.012 0.000 2.226 166 Q HA -0.171 4.168 4.340 -0.000 0.000 0.204 166 Q C 1.356 177.345 176.000 -0.018 0.000 0.975 166 Q CA 2.289 58.091 55.803 -0.001 0.000 0.866 166 Q CB -0.417 28.310 28.738 -0.017 0.000 0.915 166 Q HN 0.684 nan 8.270 nan 0.000 0.440 167 T N -3.282 111.257 114.554 -0.025 0.000 3.023 167 T HA 0.103 4.453 4.350 -0.000 0.000 0.249 167 T C 0.385 174.902 174.700 -0.306 0.000 1.050 167 T CA 0.723 62.740 62.100 -0.138 0.000 1.088 167 T CB 0.017 68.805 68.868 -0.134 0.000 0.946 167 T HN 0.479 nan 8.240 nan 0.000 0.480 168 H N 0.483 119.543 119.070 -0.017 0.000 3.182 168 H HA 0.544 5.100 4.556 -0.000 0.000 0.254 168 H C 1.093 176.422 175.328 0.002 0.000 1.197 168 H CA -0.023 56.017 56.048 -0.013 0.000 1.061 168 H CB 0.765 30.510 29.762 -0.028 0.000 1.722 168 H HN 0.618 nan 8.280 nan 0.000 0.662 169 G N 0.301 109.168 108.800 0.111 0.000 2.828 169 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.463 169 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.463 169 G C 0.287 175.269 174.900 0.136 0.000 1.394 169 G CA 0.085 45.254 45.100 0.114 0.000 0.862 169 G HN 0.253 nan 8.290 nan 0.000 0.540 170 Y N 0.750 121.069 120.300 0.032 0.000 2.145 170 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 170 Y C 2.912 178.828 175.900 0.027 0.000 1.145 170 Y CA 2.781 60.898 58.100 0.029 0.000 1.148 170 Y CB -0.026 38.449 38.460 0.024 0.000 0.981 170 Y HN 0.601 nan 8.280 nan 0.000 0.507 171 E N 0.109 120.298 120.200 -0.017 0.000 2.015 171 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 171 E C 2.098 178.619 176.600 -0.131 0.000 0.991 171 E CA 1.489 57.825 56.400 -0.108 0.000 0.802 171 E CB -0.499 29.217 29.700 0.026 0.000 0.759 171 E HN 0.609 nan 8.360 nan 0.000 0.447 172 E N 1.059 121.222 120.200 -0.062 0.000 2.267 172 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 172 E C 2.007 178.533 176.600 -0.122 0.000 0.998 172 E CA 1.295 57.646 56.400 -0.083 0.000 0.830 172 E CB -0.125 29.540 29.700 -0.059 0.000 0.751 172 E HN -0.060 nan 8.360 nan 0.000 0.491 173 S N -1.042 114.577 115.700 -0.136 0.000 2.356 173 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 173 S C 1.765 176.265 174.600 -0.166 0.000 1.032 173 S CA 1.257 59.368 58.200 -0.147 0.000 1.005 173 S CB -0.146 62.971 63.200 -0.139 0.000 0.867 173 S HN 0.285 nan 8.310 nan 0.000 0.449 174 V N 1.936 121.689 119.914 -0.268 0.000 2.453 174 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 174 V C 2.600 178.631 176.094 -0.105 0.000 1.048 174 V CA 1.282 63.461 62.300 -0.202 0.000 1.049 174 V CB -1.378 30.249 31.823 -0.327 0.000 0.672 174 V HN 0.506 nan 8.190 nan 0.000 0.457 175 A N 0.828 123.581 122.820 -0.112 0.000 1.915 175 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 175 A C 2.424 179.984 177.584 -0.040 0.000 1.198 175 A CA 2.640 54.632 52.037 -0.075 0.000 0.647 175 A CB -0.536 18.416 19.000 -0.079 0.000 0.825 175 A HN 0.565 nan 8.150 nan 0.000 0.456 176 R N -0.875 119.604 120.500 -0.034 0.000 2.062 176 R HA 0.095 4.435 4.340 -0.000 0.000 0.229 176 R C 2.187 178.572 176.300 0.141 0.000 1.128 176 R CA 1.196 57.322 56.100 0.045 0.000 0.960 176 R CB -0.548 29.728 30.300 -0.040 0.000 0.855 176 R HN 0.512 nan 8.270 nan 0.000 0.432 177 L N 0.709 122.003 121.223 0.117 0.000 2.051 177 L HA -0.250 4.089 4.340 -0.000 0.000 0.214 177 L C 2.660 179.580 176.870 0.083 0.000 1.076 177 L CA 1.546 56.511 54.840 0.209 0.000 0.758 177 L CB -0.491 41.714 42.059 0.244 0.000 0.890 177 L HN 0.210 nan 8.230 nan 0.000 0.433 178 R N -0.227 120.259 120.500 -0.023 0.000 2.081 178 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 178 R C 2.446 178.653 176.300 -0.154 0.000 1.131 178 R CA 1.345 57.359 56.100 -0.143 0.000 0.960 178 R CB -0.542 29.692 30.300 -0.110 0.000 0.856 178 R HN 0.385 nan 8.270 nan 0.000 0.436 179 A N 1.515 124.293 122.820 -0.069 0.000 1.883 179 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 179 A C 2.421 179.944 177.584 -0.101 0.000 1.186 179 A CA 1.866 53.861 52.037 -0.070 0.000 0.624 179 A CB -0.678 18.311 19.000 -0.019 0.000 0.822 179 A HN 0.401 nan 8.150 nan 0.000 0.444 180 A N -0.363 122.423 122.820 -0.056 0.000 1.933 180 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 180 A C 2.229 179.749 177.584 -0.106 0.000 1.175 180 A CA 1.778 53.771 52.037 -0.073 0.000 0.628 180 A CB -0.527 18.485 19.000 0.020 0.000 0.814 180 A HN 0.594 nan 8.150 nan 0.000 0.444 181 R N -0.341 119.951 120.500 -0.346 0.000 2.105 181 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 181 R C 1.848 177.890 176.300 -0.430 0.000 1.135 181 R CA 1.963 57.578 56.100 -0.808 0.000 0.967 181 R CB -0.342 28.907 30.300 -1.752 0.000 0.861 181 R HN 0.560 nan 8.270 nan 0.000 0.442 182 D N -0.191 120.015 120.400 -0.324 0.000 2.194 182 D HA -0.058 4.581 4.640 -0.000 0.000 0.204 182 D C 0.799 177.012 176.300 -0.145 0.000 0.964 182 D CA 1.154 55.022 54.000 -0.220 0.000 0.846 182 D CB 0.171 40.862 40.800 -0.182 0.000 0.962 182 D HN 0.385 nan 8.370 nan 0.000 0.490 183 A N -0.675 122.069 122.820 -0.127 0.000 2.370 183 A HA 0.485 4.805 4.320 -0.000 0.000 0.238 183 A C 1.460 179.006 177.584 -0.063 0.000 1.289 183 A CA 0.831 52.813 52.037 -0.092 0.000 0.885 183 A CB -0.189 18.749 19.000 -0.104 0.000 0.961 183 A HN 0.347 nan 8.150 nan 0.000 0.499 184 G N -1.888 106.878 108.800 -0.055 0.000 2.218 184 G HA2 0.121 4.081 3.960 -0.000 0.000 0.216 184 G HA3 0.121 4.081 3.960 -0.000 0.000 0.216 184 G C 0.598 175.533 174.900 0.060 0.000 0.994 184 G CA 0.046 45.143 45.100 -0.005 0.000 0.637 184 G HN 1.584 nan 8.290 nan 0.000 0.505 185 A N 0.350 123.225 122.820 0.092 0.000 2.492 185 A HA 0.482 4.801 4.320 -0.000 0.000 0.236 185 A C 1.158 178.973 177.584 0.385 0.000 1.078 185 A CA 1.218 53.376 52.037 0.203 0.000 0.773 185 A CB 0.217 19.383 19.000 0.278 0.000 1.023 185 A HN 0.298 nan 8.150 nan 0.000 0.504 186 D N -0.525 120.043 120.400 0.280 0.000 2.394 186 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 186 D C -0.093 176.167 176.300 -0.068 0.000 0.990 186 D CA 0.948 55.096 54.000 0.247 0.000 0.902 186 D CB 0.407 41.263 40.800 0.094 0.000 1.038 186 D HN 0.240 nan 8.370 nan 0.000 0.499 187 V N 0.439 120.183 119.914 -0.282 0.000 2.876 187 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 187 V C 0.157 175.786 176.094 -0.775 0.000 1.085 187 V CA -0.952 60.960 62.300 -0.647 0.000 0.945 187 V CB 2.155 33.793 31.823 -0.309 0.000 1.017 187 V HN 0.079 nan 8.190 nan 0.000 0.428 188 G N 1.560 109.727 108.800 -1.054 0.000 2.420 188 G HA2 0.699 4.658 3.960 -0.000 0.000 0.331 188 G HA3 0.699 4.658 3.960 -0.000 0.000 0.331 188 G C -1.446 173.373 174.900 -0.135 0.000 1.168 188 G CA -0.444 44.294 45.100 -0.604 0.000 0.936 188 G HN 0.652 nan 8.290 nan 0.000 0.479 189 F N 3.514 123.390 119.950 -0.123 0.000 2.810 189 F HA 0.410 4.937 4.527 -0.000 0.000 0.373 189 F C -0.558 175.210 175.800 -0.054 0.000 1.174 189 F CA -1.086 56.851 58.000 -0.105 0.000 1.141 189 F CB 0.923 39.824 39.000 -0.164 0.000 1.420 189 F HN 0.253 nan 8.300 nan 0.000 0.518 190 L N 5.464 126.897 121.223 0.350 0.000 2.325 190 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 190 L C -0.198 176.862 176.870 0.317 0.000 1.089 190 L CA -0.206 54.785 54.840 0.252 0.000 0.836 190 L CB 0.777 42.948 42.059 0.186 0.000 1.184 190 L HN 0.621 nan 8.230 nan 0.000 0.444 191 E N 4.046 124.382 120.200 0.227 0.000 2.283 191 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 191 E C 0.593 177.206 176.600 0.022 0.000 1.027 191 E CA 0.367 56.886 56.400 0.199 0.000 0.843 191 E CB 1.193 30.852 29.700 -0.068 0.000 1.062 191 E HN 0.731 nan 8.360 nan 0.000 0.401 192 G N 5.125 113.902 108.800 -0.038 0.000 2.225 192 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 192 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 192 G C 0.216 175.118 174.900 0.003 0.000 1.060 192 G CA 0.087 45.088 45.100 -0.165 0.000 0.833 192 G HN 0.582 nan 8.290 nan 0.000 0.498 193 I N 1.329 121.935 120.570 0.059 0.000 2.919 193 I HA -0.065 4.105 4.170 -0.000 0.000 0.299 193 I C 2.088 178.247 176.117 0.070 0.000 1.221 193 I CA 1.411 62.763 61.300 0.087 0.000 1.424 193 I CB 0.251 38.316 38.000 0.107 0.000 1.358 193 I HN 0.423 nan 8.210 nan 0.000 0.551 194 T N 1.158 115.749 114.554 0.061 0.000 3.118 194 T HA 0.037 4.387 4.350 -0.000 0.000 0.260 194 T C 0.596 175.315 174.700 0.032 0.000 1.139 194 T CA 0.401 62.529 62.100 0.046 0.000 1.085 194 T CB -0.081 68.808 68.868 0.035 0.000 0.934 194 T HN 0.746 nan 8.240 nan 0.000 0.518 195 S N -0.711 115.005 115.700 0.026 0.000 2.615 195 S HA 0.461 4.930 4.470 -0.000 0.000 0.268 195 S C 0.171 174.784 174.600 0.022 0.000 1.146 195 S CA -1.295 56.914 58.200 0.016 0.000 0.818 195 S CB 1.385 64.582 63.200 -0.005 0.000 1.111 195 S HN 0.090 nan 8.310 nan 0.000 0.465 196 R N 0.936 121.447 120.500 0.020 0.000 2.236 196 R HA 0.020 4.359 4.340 -0.000 0.000 0.208 196 R C 1.515 177.828 176.300 0.022 0.000 1.036 196 R CA 1.207 57.326 56.100 0.032 0.000 1.001 196 R CB -0.247 30.068 30.300 0.025 0.000 0.896 196 R HN 0.829 nan 8.270 nan 0.000 0.464 197 E N 1.038 121.235 120.200 -0.006 0.000 2.107 197 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 197 E C 1.881 178.448 176.600 -0.054 0.000 0.982 197 E CA 0.705 57.088 56.400 -0.029 0.000 0.809 197 E CB -0.282 29.393 29.700 -0.042 0.000 0.756 197 E HN 0.282 nan 8.360 nan 0.000 0.459 198 M N 1.091 120.652 119.600 -0.066 0.000 2.123 198 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 198 M C 2.383 178.700 176.300 0.029 0.000 1.069 198 M CA 1.552 56.794 55.300 -0.097 0.000 1.133 198 M CB -0.164 32.375 32.600 -0.103 0.000 1.356 198 M HN 0.174 nan 8.290 nan 0.000 0.415 199 A N 0.589 123.463 122.820 0.090 0.000 1.948 199 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 199 A C 2.062 179.710 177.584 0.106 0.000 1.177 199 A CA 2.008 54.167 52.037 0.203 0.000 0.636 199 A CB -0.703 18.453 19.000 0.261 0.000 0.815 199 A HN 0.559 nan 8.150 nan 0.000 0.449 200 R N -1.540 118.989 120.500 0.048 0.000 2.062 200 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 200 R C 2.581 178.870 176.300 -0.019 0.000 1.128 200 R CA 1.274 57.374 56.100 -0.000 0.000 0.960 200 R CB -0.245 30.055 30.300 0.000 0.000 0.855 200 R HN 0.485 nan 8.270 nan 0.000 0.432 201 Q N 0.358 120.150 119.800 -0.013 0.000 2.020 201 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 201 Q C 2.193 178.250 176.000 0.094 0.000 0.982 201 Q CA 1.440 57.247 55.803 0.006 0.000 0.838 201 Q CB -0.578 28.105 28.738 -0.093 0.000 0.899 201 Q HN 0.197 nan 8.270 nan 0.000 0.423 202 V N 0.935 120.944 119.914 0.158 0.000 2.392 202 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 202 V C 2.256 178.347 176.094 -0.006 0.000 1.059 202 V CA 1.258 63.660 62.300 0.170 0.000 1.051 202 V CB -0.361 31.592 31.823 0.216 0.000 0.658 202 V HN 0.306 nan 8.190 nan 0.000 0.455 203 I N -0.514 119.970 120.570 -0.144 0.000 2.163 203 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 203 I C 2.598 178.658 176.117 -0.095 0.000 1.085 203 I CA 1.922 63.074 61.300 -0.247 0.000 1.347 203 I CB -0.359 37.413 38.000 -0.379 0.000 1.044 203 I HN 0.350 nan 8.210 nan 0.000 0.408 204 Q N 0.832 120.604 119.800 -0.046 0.000 2.020 204 Q HA -0.227 4.112 4.340 -0.000 0.000 0.202 204 Q C 1.785 177.796 176.000 0.018 0.000 0.982 204 Q CA 1.868 57.666 55.803 -0.009 0.000 0.838 204 Q CB -0.300 28.438 28.738 0.000 0.000 0.899 204 Q HN 0.412 nan 8.270 nan 0.000 0.423 205 D N -0.574 119.854 120.400 0.046 0.000 2.182 205 D HA -0.123 4.516 4.640 -0.000 0.000 0.201 205 D C 0.185 176.511 176.300 0.045 0.000 0.986 205 D CA 0.928 54.961 54.000 0.054 0.000 0.847 205 D CB 0.080 40.930 40.800 0.084 0.000 0.942 205 D HN 0.278 nan 8.370 nan 0.000 0.467 206 L N 0.858 122.119 121.223 0.065 0.000 2.956 206 L HA 0.413 4.753 4.340 -0.000 0.000 0.232 206 L C 0.197 177.136 176.870 0.115 0.000 1.291 206 L CA -0.695 54.215 54.840 0.117 0.000 1.122 206 L CB 0.529 42.733 42.059 0.241 0.000 1.461 206 L HN -0.178 nan 8.230 nan 0.000 0.470 207 A N 0.000 122.858 122.820 0.063 0.000 2.407 207 A HA 0.526 4.845 4.320 -0.000 0.000 0.248 207 A C 1.367 179.001 177.584 0.084 0.000 1.082 207 A CA 0.674 52.742 52.037 0.052 0.000 0.785 207 A CB 0.302 19.317 19.000 0.025 0.000 1.020 207 A HN 0.840 nan 8.150 nan 0.000 0.489 208 G N -0.756 108.096 108.800 0.088 0.000 2.143 208 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 208 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 208 G C -0.294 174.735 174.900 0.215 0.000 0.991 208 G CA 0.737 45.902 45.100 0.109 0.000 0.689 208 G HN 1.673 nan 8.290 nan 0.000 0.522 209 W N 2.340 123.627 121.300 -0.021 0.000 2.756 209 W HA 0.607 5.267 4.660 -0.000 0.000 0.333 209 W C -2.323 174.187 176.519 -0.014 0.000 1.025 209 W CA -2.778 54.558 57.345 -0.014 0.000 1.246 209 W CB 1.574 31.024 29.460 -0.016 0.000 1.358 209 W HN 0.043 nan 8.180 nan 0.000 0.444 210 P HA 0.189 nan 4.420 nan 0.000 0.268 210 P C -1.207 175.839 177.300 -0.424 0.000 1.205 210 P CA 0.071 63.030 63.100 -0.236 0.000 0.771 210 P CB 1.715 33.312 31.700 -0.171 0.000 0.858 211 L N 2.432 123.515 121.223 -0.233 0.000 2.393 211 L HA 0.528 4.868 4.340 -0.000 0.000 0.260 211 L C -1.064 175.842 176.870 0.060 0.000 1.002 211 L CA -0.952 53.774 54.840 -0.191 0.000 0.818 211 L CB 2.218 44.141 42.059 -0.225 0.000 1.369 211 L HN 0.254 nan 8.230 nan 0.000 0.412 212 L N 3.752 124.982 121.223 0.012 0.000 2.386 212 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 212 L C -1.707 174.915 176.870 -0.412 0.000 0.993 212 L CA -0.699 53.991 54.840 -0.250 0.000 0.819 212 L CB 1.880 43.652 42.059 -0.479 0.000 1.294 212 L HN 0.636 nan 8.230 nan 0.000 0.414 213 L N 5.183 125.973 121.223 -0.722 0.000 2.362 213 L HA 0.529 4.869 4.340 -0.000 0.000 0.275 213 L C -0.910 175.451 176.870 -0.848 0.000 0.998 213 L CA -0.184 54.121 54.840 -0.891 0.000 0.820 213 L CB 1.630 42.829 42.059 -1.433 0.000 1.270 213 L HN 0.654 nan 8.230 nan 0.000 0.415 214 N N 4.909 123.174 118.700 -0.725 0.000 2.609 214 N HA 0.249 4.989 4.740 -0.000 0.000 0.234 214 N C -0.781 174.495 175.510 -0.390 0.000 1.001 214 N CA -0.373 52.311 53.050 -0.611 0.000 0.926 214 N CB 0.671 38.906 38.487 -0.421 0.000 1.130 214 N HN 0.657 nan 8.380 nan 0.000 0.510 215 M N 4.864 124.168 119.600 -0.494 0.000 3.213 215 M HA 0.275 4.755 4.480 -0.000 0.000 0.275 215 M C -1.409 174.776 176.300 -0.191 0.000 1.424 215 M CA -0.601 54.504 55.300 -0.326 0.000 1.561 215 M CB -0.427 31.933 32.600 -0.402 0.000 1.109 215 M HN 0.105 nan 8.290 nan 0.000 0.552 216 V N 3.914 123.719 119.914 -0.182 0.000 2.432 216 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 216 V C 0.262 176.233 176.094 -0.205 0.000 1.043 216 V CA -0.598 61.567 62.300 -0.226 0.000 0.925 216 V CB 1.376 32.984 31.823 -0.358 0.000 0.985 216 V HN 0.611 nan 8.190 nan 0.000 0.466 217 E N 3.726 123.831 120.200 -0.159 0.000 2.277 217 E HA 0.433 4.783 4.350 -0.000 0.000 0.274 217 E C -0.043 176.400 176.600 -0.261 0.000 1.022 217 E CA -0.429 55.772 56.400 -0.332 0.000 0.853 217 E CB 0.432 29.785 29.700 -0.579 0.000 1.086 217 E HN 0.793 nan 8.360 nan 0.000 0.397 218 H N -0.214 118.847 119.070 -0.014 0.000 3.022 218 H HA -0.146 4.409 4.556 -0.000 0.000 0.258 218 H C 0.334 175.650 175.328 -0.020 0.000 1.212 218 H CA 0.807 56.852 56.048 -0.005 0.000 1.126 218 H CB -1.670 28.096 29.762 0.006 0.000 1.267 218 H HN 0.692 nan 8.280 nan 0.000 0.345 219 G N -0.715 108.082 108.800 -0.005 0.000 3.414 219 G HA2 0.572 4.532 3.960 -0.000 0.000 0.189 219 G HA3 0.572 4.532 3.960 -0.000 0.000 0.189 219 G C 1.151 176.149 174.900 0.163 0.000 1.329 219 G CA 0.252 45.374 45.100 0.037 0.000 0.851 219 G HN 0.321 nan 8.290 nan 0.000 0.671 220 A N -0.887 122.156 122.820 0.372 0.000 1.943 220 A HA 0.330 4.649 4.320 -0.000 0.000 0.213 220 A C 1.332 179.015 177.584 0.165 0.000 1.181 220 A CA 1.336 53.521 52.037 0.246 0.000 0.653 220 A CB -0.555 18.560 19.000 0.191 0.000 0.833 220 A HN 0.423 nan 8.150 nan 0.000 0.451 221 T N 3.293 117.971 114.554 0.206 0.000 2.794 221 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 221 T C -2.422 172.305 174.700 0.046 0.000 0.949 221 T CA -0.989 61.176 62.100 0.109 0.000 1.101 221 T CB 1.295 70.227 68.868 0.107 0.000 0.905 221 T HN 0.277 nan 8.240 nan 0.000 0.516 222 P HA 0.226 nan 4.420 nan 0.000 0.276 222 P C -0.340 176.955 177.300 -0.009 0.000 1.252 222 P CA -0.607 62.502 63.100 0.015 0.000 0.802 222 P CB 0.653 32.365 31.700 0.021 0.000 1.035 223 S N 0.569 116.260 115.700 -0.015 0.000 2.537 223 S HA 0.550 5.019 4.470 -0.000 0.000 0.275 223 S C -0.271 174.324 174.600 -0.009 0.000 1.272 223 S CA -0.532 57.652 58.200 -0.027 0.000 1.050 223 S CB -0.502 62.672 63.200 -0.044 0.000 0.961 223 S HN 0.307 nan 8.310 nan 0.000 0.496 224 I N 3.048 123.612 120.570 -0.010 0.000 2.607 224 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 224 I C 0.149 176.282 176.117 0.027 0.000 1.129 224 I CA -0.614 60.681 61.300 -0.008 0.000 1.042 224 I CB 2.563 40.536 38.000 -0.045 0.000 1.242 224 I HN 0.867 nan 8.210 nan 0.000 0.421 225 S N 4.336 120.066 115.700 0.050 0.000 2.669 225 S HA 0.604 5.073 4.470 -0.000 0.000 0.270 225 S C 1.170 175.848 174.600 0.130 0.000 1.225 225 S CA 0.074 58.339 58.200 0.108 0.000 0.991 225 S CB 1.779 65.022 63.200 0.071 0.000 0.987 225 S HN 0.735 nan 8.310 nan 0.000 0.552 226 A N 2.002 124.962 122.820 0.233 0.000 1.841 226 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 226 A C 2.515 180.177 177.584 0.130 0.000 1.199 226 A CA 2.260 54.477 52.037 0.300 0.000 0.621 226 A CB -1.926 17.295 19.000 0.368 0.000 0.835 226 A HN 1.585 nan 8.150 nan 0.000 0.445 227 A N -0.833 122.026 122.820 0.065 0.000 1.927 227 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 227 A C 2.074 179.601 177.584 -0.095 0.000 1.185 227 A CA 2.214 54.231 52.037 -0.033 0.000 0.639 227 A CB -0.620 18.377 19.000 -0.005 0.000 0.820 227 A HN 0.710 nan 8.150 nan 0.000 0.451 228 E N -0.877 119.299 120.200 -0.039 0.000 2.076 228 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 228 E C 2.227 178.803 176.600 -0.040 0.000 0.979 228 E CA 0.706 57.085 56.400 -0.035 0.000 0.807 228 E CB -0.164 29.535 29.700 -0.001 0.000 0.761 228 E HN 0.569 nan 8.360 nan 0.000 0.454 229 A N 1.672 124.474 122.820 -0.030 0.000 1.929 229 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 229 A C 2.050 179.613 177.584 -0.035 0.000 1.176 229 A CA 1.417 53.488 52.037 0.056 0.000 0.628 229 A CB -0.379 18.606 19.000 -0.024 0.000 0.816 229 A HN 0.137 nan 8.150 nan 0.000 0.444 230 K N 0.122 120.191 120.400 -0.552 0.000 2.020 230 K HA -0.240 4.079 4.320 -0.000 0.000 0.212 230 K C 1.839 178.215 176.600 -0.374 0.000 1.050 230 K CA 1.926 57.575 56.287 -1.063 0.000 0.929 230 K CB -0.304 31.356 32.500 -1.400 0.000 0.714 230 K HN 0.585 nan 8.250 nan 0.000 0.443 231 E N 0.005 120.065 120.200 -0.233 0.000 2.130 231 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 231 E C 1.950 178.514 176.600 -0.059 0.000 0.998 231 E CA 1.819 58.149 56.400 -0.116 0.000 0.806 231 E CB -0.096 29.559 29.700 -0.075 0.000 0.738 231 E HN 0.479 nan 8.360 nan 0.000 0.459 232 M N -1.489 118.105 119.600 -0.010 0.000 2.558 232 M HA 0.103 4.582 4.480 -0.000 0.000 0.255 232 M C 1.222 177.509 176.300 -0.021 0.000 1.113 232 M CA 0.873 56.184 55.300 0.019 0.000 1.097 232 M CB 0.872 33.531 32.600 0.099 0.000 1.426 232 M HN 0.232 nan 8.290 nan 0.000 0.488 233 G N 0.289 109.081 108.800 -0.013 0.000 2.159 233 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.170 233 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.170 233 G C -0.167 174.705 174.900 -0.046 0.000 1.007 233 G CA -0.818 44.253 45.100 -0.048 0.000 0.672 233 G HN 0.302 nan 8.290 nan 0.000 0.507 234 F N 0.664 120.636 119.950 0.036 0.000 2.410 234 F HA 0.550 5.077 4.527 -0.000 0.000 0.334 234 F C 1.923 177.873 175.800 0.249 0.000 1.134 234 F CA -0.440 57.620 58.000 0.101 0.000 1.227 234 F CB 0.792 39.867 39.000 0.125 0.000 1.194 234 F HN -0.135 nan 8.300 nan 0.000 0.571 235 R N 1.706 122.399 120.500 0.321 0.000 2.146 235 R HA 0.311 4.651 4.340 -0.000 0.000 0.206 235 R C -0.106 176.127 176.300 -0.111 0.000 1.049 235 R CA 0.649 56.855 56.100 0.176 0.000 1.029 235 R CB 0.001 30.318 30.300 0.028 0.000 0.949 235 R HN 0.479 nan 8.270 nan 0.000 0.471 236 I N 0.901 121.348 120.570 -0.205 0.000 2.545 236 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 236 I C -0.705 175.097 176.117 -0.526 0.000 1.040 236 I CA -0.764 60.252 61.300 -0.474 0.000 1.068 236 I CB 2.974 40.774 38.000 -0.333 0.000 1.251 236 I HN -0.152 nan 8.210 nan 0.000 0.424 237 I N 6.959 127.126 120.570 -0.672 0.000 2.436 237 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 237 I C -0.707 174.941 176.117 -0.783 0.000 1.010 237 I CA -0.694 60.197 61.300 -0.681 0.000 1.098 237 I CB 1.263 38.947 38.000 -0.527 0.000 1.266 237 I HN 0.540 nan 8.210 nan 0.000 0.434 238 I N 3.783 123.826 120.570 -0.878 0.000 2.607 238 I HA 0.539 4.709 4.170 -0.000 0.000 0.305 238 I C -1.605 173.938 176.117 -0.957 0.000 0.995 238 I CA -0.495 60.314 61.300 -0.818 0.000 1.148 238 I CB 1.910 39.403 38.000 -0.845 0.000 1.323 238 I HN 0.430 nan 8.210 nan 0.000 0.461 239 F N 3.815 123.574 119.950 -0.318 0.000 2.564 239 F HA 0.438 4.965 4.527 -0.000 0.000 0.361 239 F C -2.011 173.657 175.800 -0.220 0.000 1.161 239 F CA -1.606 56.239 58.000 -0.257 0.000 1.198 239 F CB 0.889 39.778 39.000 -0.185 0.000 1.424 239 F HN 0.321 nan 8.300 nan 0.000 0.517 240 P HA -0.198 nan 4.420 nan 0.000 0.216 240 P C 0.806 178.039 177.300 -0.111 0.000 1.154 240 P CA 1.608 64.615 63.100 -0.156 0.000 0.865 240 P CB 0.010 31.467 31.700 -0.406 0.000 0.789 241 F N -1.586 118.428 119.950 0.105 0.000 2.713 241 F HA 0.408 4.935 4.527 -0.000 0.000 0.294 241 F C 1.879 177.708 175.800 0.049 0.000 1.152 241 F CA -0.937 57.097 58.000 0.057 0.000 1.385 241 F CB -1.459 37.553 39.000 0.020 0.000 0.981 241 F HN -0.104 nan 8.300 nan 0.000 0.514 242 A N 0.254 123.186 122.820 0.185 0.000 1.933 242 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 242 A C 2.368 180.011 177.584 0.099 0.000 1.175 242 A CA 1.905 53.989 52.037 0.080 0.000 0.628 242 A CB -0.547 18.444 19.000 -0.016 0.000 0.814 242 A HN 0.354 nan 8.150 nan 0.000 0.444 243 A N -1.427 121.501 122.820 0.179 0.000 1.973 243 A HA 0.340 4.660 4.320 -0.000 0.000 0.210 243 A C 1.962 179.692 177.584 0.243 0.000 1.200 243 A CA 1.030 53.202 52.037 0.224 0.000 0.707 243 A CB -0.353 18.828 19.000 0.303 0.000 0.862 243 A HN 0.548 nan 8.150 nan 0.000 0.461 244 L N 0.079 121.408 121.223 0.178 0.000 2.131 244 L HA 0.177 4.517 4.340 -0.000 0.000 0.206 244 L C 2.259 179.103 176.870 -0.043 0.000 1.087 244 L CA 2.051 56.855 54.840 -0.060 0.000 0.767 244 L CB -0.903 41.020 42.059 -0.227 0.000 0.917 244 L HN 0.270 nan 8.230 nan 0.000 0.441 245 G N -0.043 108.773 108.800 0.027 0.000 2.453 245 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.215 245 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.215 245 G C -0.543 174.361 174.900 0.007 0.000 1.201 245 G CA 0.926 46.022 45.100 -0.006 0.000 0.784 245 G HN 0.358 nan 8.290 nan 0.000 0.545 246 P HA -0.094 nan 4.420 nan 0.000 0.216 246 P C 2.258 179.580 177.300 0.037 0.000 1.153 246 P CA 2.098 65.221 63.100 0.038 0.000 0.858 246 P CB -0.199 31.532 31.700 0.053 0.000 0.789 247 A N -0.739 122.116 122.820 0.058 0.000 1.917 247 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 247 A C 2.333 179.932 177.584 0.026 0.000 1.182 247 A CA 2.233 54.310 52.037 0.068 0.000 0.633 247 A CB -1.726 17.355 19.000 0.135 0.000 0.819 247 A HN 0.073 nan 8.150 nan 0.000 0.448 248 V N -0.601 119.307 119.914 -0.010 0.000 2.488 248 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 248 V C 2.991 179.073 176.094 -0.019 0.000 1.046 248 V CA 1.631 63.913 62.300 -0.030 0.000 1.053 248 V CB -1.133 30.648 31.823 -0.072 0.000 0.679 248 V HN 0.625 nan 8.190 nan 0.000 0.458 249 A N 0.425 123.236 122.820 -0.014 0.000 1.858 249 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 249 A C 2.479 180.061 177.584 -0.003 0.000 1.190 249 A CA 2.075 54.106 52.037 -0.010 0.000 0.617 249 A CB -1.021 17.976 19.000 -0.005 0.000 0.827 249 A HN 0.552 nan 8.150 nan 0.000 0.443 250 A N -0.710 122.113 122.820 0.005 0.000 1.927 250 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 250 A C 2.293 179.880 177.584 0.005 0.000 1.185 250 A CA 2.228 54.269 52.037 0.007 0.000 0.639 250 A CB -0.563 18.446 19.000 0.016 0.000 0.820 250 A HN 0.564 nan 8.150 nan 0.000 0.451 251 M N -1.941 117.662 119.600 0.006 0.000 2.236 251 M HA -0.042 4.438 4.480 -0.000 0.000 0.266 251 M C 2.402 178.702 176.300 -0.001 0.000 1.070 251 M CA 0.929 56.233 55.300 0.005 0.000 1.137 251 M CB -0.167 32.439 32.600 0.011 0.000 1.378 251 M HN 0.363 nan 8.290 nan 0.000 0.426 252 R N 0.005 120.501 120.500 -0.006 0.000 2.081 252 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 252 R C 2.111 178.407 176.300 -0.007 0.000 1.131 252 R CA 1.487 57.582 56.100 -0.009 0.000 0.960 252 R CB -0.369 29.922 30.300 -0.014 0.000 0.856 252 R HN 0.230 nan 8.270 nan 0.000 0.436 253 E N 1.278 121.475 120.200 -0.006 0.000 2.051 253 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 253 E C 1.795 178.393 176.600 -0.004 0.000 0.991 253 E CA 1.872 58.269 56.400 -0.005 0.000 0.799 253 E CB -0.286 29.412 29.700 -0.004 0.000 0.748 253 E HN 0.277 nan 8.360 nan 0.000 0.449 254 A N 0.582 123.401 122.820 -0.002 0.000 1.940 254 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 254 A C 2.175 179.758 177.584 -0.002 0.000 1.176 254 A CA 2.178 54.214 52.037 -0.002 0.000 0.631 254 A CB -0.565 18.435 19.000 -0.000 0.000 0.814 254 A HN 0.313 nan 8.150 nan 0.000 0.446 255 M N -0.301 119.298 119.600 -0.002 0.000 2.149 255 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 255 M C 1.776 178.075 176.300 -0.003 0.000 1.064 255 M CA 1.298 56.597 55.300 -0.002 0.000 1.102 255 M CB -1.341 31.258 32.600 -0.002 0.000 1.369 255 M HN 0.374 nan 8.290 nan 0.000 0.408 256 E N -0.112 120.086 120.200 -0.004 0.000 2.112 256 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 256 E C 1.948 178.546 176.600 -0.003 0.000 0.979 256 E CA 0.756 57.153 56.400 -0.004 0.000 0.814 256 E CB -0.374 29.323 29.700 -0.005 0.000 0.762 256 E HN 0.518 nan 8.360 nan 0.000 0.460 257 K N 0.746 121.144 120.400 -0.003 0.000 2.209 257 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 257 K C 2.008 178.606 176.600 -0.003 0.000 1.048 257 K CA 0.538 56.822 56.287 -0.003 0.000 0.940 257 K CB 0.011 32.509 32.500 -0.004 0.000 0.729 257 K HN 0.005 nan 8.250 nan 0.000 0.451 258 L N 1.662 122.883 121.223 -0.003 0.000 2.131 258 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 258 L C 1.747 178.616 176.870 -0.002 0.000 1.087 258 L CA 1.646 56.485 54.840 -0.002 0.000 0.767 258 L CB -0.242 41.816 42.059 -0.002 0.000 0.917 258 L HN 0.125 nan 8.230 nan 0.000 0.441 259 K N -1.343 119.056 120.400 -0.002 0.000 2.228 259 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 259 K C 2.081 178.680 176.600 -0.002 0.000 1.051 259 K CA 0.701 56.987 56.287 -0.001 0.000 0.960 259 K CB -0.353 32.146 32.500 -0.001 0.000 0.743 259 K HN 0.251 nan 8.250 nan 0.000 0.458 260 R N 0.989 121.488 120.500 -0.002 0.000 2.075 260 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 260 R C 0.903 177.202 176.300 -0.002 0.000 1.126 260 R CA 1.636 57.734 56.100 -0.002 0.000 0.963 260 R CB -0.057 30.242 30.300 -0.003 0.000 0.858 260 R HN 0.308 nan 8.270 nan 0.000 0.435 261 D N -1.760 118.639 120.400 -0.002 0.000 2.417 261 D HA 0.107 4.747 4.640 -0.000 0.000 0.207 261 D C 0.951 177.250 176.300 -0.002 0.000 1.075 261 D CA 0.691 54.689 54.000 -0.002 0.000 0.851 261 D CB 0.736 41.534 40.800 -0.003 0.000 0.976 261 D HN 0.331 nan 8.370 nan 0.000 0.505 262 G N 1.694 110.493 108.800 -0.002 0.000 2.203 262 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 262 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 262 G C 0.296 175.196 174.900 -0.001 0.000 1.012 262 G CA 0.866 45.966 45.100 -0.001 0.000 0.749 262 G HN 0.446 nan 8.290 nan 0.000 0.512 263 I N -2.049 118.519 120.570 -0.002 0.000 2.800 263 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 263 I C -2.168 173.947 176.117 -0.004 0.000 1.538 263 I CA -2.112 59.186 61.300 -0.003 0.000 1.010 263 I CB 1.616 39.614 38.000 -0.003 0.000 1.381 263 I HN -0.079 nan 8.210 nan 0.000 0.462 264 P HA 0.110 nan 4.420 nan 0.000 0.216 264 P C 0.695 177.990 177.300 -0.008 0.000 1.153 264 P CA 1.860 64.956 63.100 -0.007 0.000 0.844 264 P CB 0.179 31.873 31.700 -0.009 0.000 0.787 265 G N -1.111 107.684 108.800 -0.009 0.000 2.160 265 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 265 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 265 G C 0.026 174.919 174.900 -0.012 0.000 1.022 265 G CA -0.325 44.769 45.100 -0.009 0.000 0.741 265 G HN 0.227 nan 8.290 nan 0.000 0.508 266 L N 0.811 122.025 121.223 -0.015 0.000 2.503 266 L HA 0.196 4.536 4.340 -0.000 0.000 0.287 266 L C 1.170 178.028 176.870 -0.019 0.000 1.252 266 L CA 0.526 55.355 54.840 -0.019 0.000 0.835 266 L CB 0.225 42.268 42.059 -0.027 0.000 1.099 266 L HN 0.568 nan 8.230 nan 0.000 0.516 267 D N 1.294 121.682 120.400 -0.020 0.000 2.348 267 D HA 0.144 4.784 4.640 -0.000 0.000 0.249 267 D C 0.775 177.063 176.300 -0.021 0.000 1.110 267 D CA -0.095 53.895 54.000 -0.018 0.000 0.967 267 D CB 1.170 41.962 40.800 -0.014 0.000 1.139 267 D HN 0.461 nan 8.370 nan 0.000 0.466 268 K N 0.873 121.263 120.400 -0.017 0.000 2.286 268 K HA -0.238 4.082 4.320 -0.000 0.000 0.203 268 K C 1.840 178.427 176.600 -0.021 0.000 1.045 268 K CA 2.335 58.612 56.287 -0.017 0.000 0.935 268 K CB -1.203 31.290 32.500 -0.012 0.000 0.737 268 K HN 0.811 nan 8.250 nan 0.000 0.460 269 E N -0.649 119.538 120.200 -0.021 0.000 2.216 269 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 269 E C 1.328 177.907 176.600 -0.036 0.000 0.988 269 E CA 0.515 56.901 56.400 -0.024 0.000 0.834 269 E CB -0.063 29.624 29.700 -0.020 0.000 0.772 269 E HN 0.539 nan 8.360 nan 0.000 0.479 270 M N 3.579 123.154 119.600 -0.042 0.000 3.709 270 M HA 0.094 4.573 4.480 -0.000 0.000 0.202 270 M C -0.148 176.103 176.300 -0.081 0.000 1.360 270 M CA -0.032 55.231 55.300 -0.063 0.000 1.600 270 M CB -0.179 32.386 32.600 -0.058 0.000 1.061 270 M HN 0.152 nan 8.290 nan 0.000 0.575 271 T N -2.269 112.239 114.554 -0.077 0.000 2.802 271 T HA 0.152 4.502 4.350 -0.000 0.000 0.305 271 T C -1.853 172.747 174.700 -0.166 0.000 1.053 271 T CA -1.239 60.810 62.100 -0.085 0.000 1.058 271 T CB 0.445 69.281 68.868 -0.053 0.000 0.988 271 T HN 0.158 nan 8.240 nan 0.000 0.539 272 P HA -0.105 nan 4.420 nan 0.000 0.215 272 P C 1.746 178.721 177.300 -0.542 0.000 1.157 272 P CA 1.111 63.934 63.100 -0.461 0.000 0.868 272 P CB -0.022 31.552 31.700 -0.209 0.000 0.788 273 Q N -1.174 118.563 119.800 -0.106 0.000 2.077 273 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 273 Q C 2.234 178.222 176.000 -0.020 0.000 0.989 273 Q CA 1.634 57.471 55.803 0.057 0.000 0.853 273 Q CB -1.090 27.691 28.738 0.072 0.000 0.907 273 Q HN 0.194 nan 8.270 nan 0.000 0.418 274 M N -0.217 119.340 119.600 -0.071 0.000 2.082 274 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 274 M C 1.451 177.697 176.300 -0.091 0.000 1.069 274 M CA 1.634 56.895 55.300 -0.064 0.000 1.102 274 M CB -0.287 32.275 32.600 -0.064 0.000 1.336 274 M HN 0.301 nan 8.290 nan 0.000 0.404 275 L N -0.046 121.057 121.223 -0.201 0.000 2.093 275 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 275 L C 2.201 178.994 176.870 -0.128 0.000 1.085 275 L CA 1.703 56.414 54.840 -0.215 0.000 0.755 275 L CB -1.468 40.379 42.059 -0.354 0.000 0.904 275 L HN 0.297 nan 8.230 nan 0.000 0.435 276 F N -0.492 119.446 119.950 -0.020 0.000 2.206 276 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 276 F C 2.505 178.282 175.800 -0.038 0.000 1.090 276 F CA 0.359 58.342 58.000 -0.028 0.000 1.323 276 F CB -0.252 38.731 39.000 -0.030 0.000 1.028 276 F HN 0.024 nan 8.300 nan 0.000 0.492 277 R N 0.306 120.884 120.500 0.129 0.000 2.091 277 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 277 R C 2.082 178.402 176.300 0.033 0.000 1.136 277 R CA 1.434 57.566 56.100 0.053 0.000 0.959 277 R CB -1.046 29.268 30.300 0.024 0.000 0.856 277 R HN 0.144 nan 8.270 nan 0.000 0.437 278 V N 0.500 120.428 119.914 0.023 0.000 2.527 278 V HA -0.291 3.829 4.120 -0.000 0.000 0.255 278 V C 1.462 177.570 176.094 0.025 0.000 1.081 278 V CA 1.321 63.629 62.300 0.014 0.000 1.092 278 V CB -0.382 31.439 31.823 -0.004 0.000 0.673 278 V HN 0.493 nan 8.190 nan 0.000 0.470 279 C N 0.496 119.828 119.300 0.053 0.000 2.638 279 C HA 0.604 5.064 4.460 -0.000 0.000 0.282 279 C C 1.587 176.591 174.990 0.024 0.000 1.473 279 C CA -0.231 58.814 59.018 0.045 0.000 1.781 279 C CB -0.908 26.879 27.740 0.080 0.000 2.780 279 C HN 0.802 nan 8.230 nan 0.000 0.531 280 G N 1.513 110.320 108.800 0.011 0.000 2.160 280 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 280 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 280 G C 0.697 175.571 174.900 -0.043 0.000 1.022 280 G CA 0.509 45.600 45.100 -0.016 0.000 0.741 280 G HN 0.559 nan 8.290 nan 0.000 0.508 281 L N -0.026 121.178 121.223 -0.032 0.000 2.127 281 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 281 L C 2.073 178.852 176.870 -0.153 0.000 1.089 281 L CA 2.983 57.769 54.840 -0.090 0.000 0.757 281 L CB -0.157 41.894 42.059 -0.013 0.000 0.899 281 L HN 0.289 nan 8.230 nan 0.000 0.434 282 D N -1.021 119.320 120.400 -0.098 0.000 2.213 282 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 282 D C 1.980 178.217 176.300 -0.105 0.000 0.961 282 D CA 0.872 54.808 54.000 -0.107 0.000 0.853 282 D CB 0.071 40.836 40.800 -0.060 0.000 0.967 282 D HN 0.423 nan 8.370 nan 0.000 0.496 283 E N 1.081 121.233 120.200 -0.081 0.000 2.072 283 E HA -0.059 4.290 4.350 -0.000 0.000 0.190 283 E C 1.913 178.464 176.600 -0.082 0.000 0.982 283 E CA 0.900 57.262 56.400 -0.063 0.000 0.803 283 E CB -0.213 29.462 29.700 -0.041 0.000 0.755 283 E HN -0.086 nan 8.360 nan 0.000 0.453 284 S N -0.181 115.450 115.700 -0.115 0.000 2.368 284 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 284 S C 1.924 176.401 174.600 -0.205 0.000 1.030 284 S CA 1.437 59.556 58.200 -0.134 0.000 0.999 284 S CB -0.248 62.859 63.200 -0.155 0.000 0.844 284 S HN 0.318 nan 8.310 nan 0.000 0.459 285 M N 0.563 119.950 119.600 -0.354 0.000 2.296 285 M HA -0.055 4.424 4.480 -0.000 0.000 0.265 285 M C 2.033 178.257 176.300 -0.127 0.000 1.064 285 M CA 1.049 56.068 55.300 -0.469 0.000 1.109 285 M CB -0.089 32.162 32.600 -0.581 0.000 1.396 285 M HN 0.057 nan 8.290 nan 0.000 0.430 286 K N 0.086 120.434 120.400 -0.087 0.000 2.155 286 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 286 K C 1.447 178.048 176.600 0.002 0.000 1.052 286 K CA 0.998 57.268 56.287 -0.028 0.000 0.948 286 K CB -0.119 32.362 32.500 -0.032 0.000 0.728 286 K HN 0.103 nan 8.250 nan 0.000 0.448 287 V N 1.105 121.018 119.914 -0.001 0.000 2.307 287 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 287 V C 1.843 177.971 176.094 0.056 0.000 1.045 287 V CA 2.281 64.593 62.300 0.020 0.000 1.024 287 V CB -0.540 31.290 31.823 0.011 0.000 0.651 287 V HN 0.492 nan 8.190 nan 0.000 0.449 288 D N -0.306 120.160 120.400 0.111 0.000 2.218 288 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 288 D C 2.028 178.403 176.300 0.125 0.000 0.976 288 D CA 1.239 55.339 54.000 0.166 0.000 0.853 288 D CB -0.018 41.009 40.800 0.379 0.000 0.939 288 D HN 0.419 nan 8.370 nan 0.000 0.481 289 A N -0.032 122.854 122.820 0.110 0.000 1.855 289 A HA -0.148 4.172 4.320 -0.000 0.000 0.213 289 A C 2.144 179.754 177.584 0.044 0.000 1.195 289 A CA 1.276 53.360 52.037 0.077 0.000 0.610 289 A CB -0.680 18.359 19.000 0.064 0.000 0.837 289 A HN 0.243 nan 8.150 nan 0.000 0.444 290 Q N -0.247 119.572 119.800 0.033 0.000 2.096 290 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 290 Q C 2.205 178.217 176.000 0.021 0.000 0.982 290 Q CA 1.601 57.417 55.803 0.022 0.000 0.850 290 Q CB -0.474 28.274 28.738 0.015 0.000 0.901 290 Q HN 0.656 nan 8.270 nan 0.000 0.422 291 A N -0.065 122.771 122.820 0.025 0.000 2.186 291 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 291 A C 1.742 179.335 177.584 0.015 0.000 1.159 291 A CA 1.315 53.364 52.037 0.019 0.000 0.680 291 A CB -0.704 18.309 19.000 0.021 0.000 0.787 291 A HN 0.563 nan 8.150 nan 0.000 0.467 292 G N -2.609 106.202 108.800 0.019 0.000 2.213 292 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.236 292 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.236 292 G C 0.915 175.820 174.900 0.007 0.000 0.991 292 G CA 0.262 45.369 45.100 0.012 0.000 0.629 292 G HN 1.532 nan 8.290 nan 0.000 0.517 293 G N -0.263 108.542 108.800 0.009 0.000 2.720 293 G HA2 0.538 4.497 3.960 -0.000 0.000 0.237 293 G HA3 0.538 4.497 3.960 -0.000 0.000 0.237 293 G C 0.730 175.627 174.900 -0.004 0.000 1.239 293 G CA 0.780 45.875 45.100 -0.009 0.000 0.847 293 G HN 1.657 nan 8.290 nan 0.000 0.593 294 A N 0.007 122.799 122.820 -0.047 0.000 2.585 294 A HA 0.648 4.968 4.320 -0.000 0.000 0.281 294 A C 1.569 179.071 177.584 -0.136 0.000 0.945 294 A CA 0.964 52.974 52.037 -0.044 0.000 1.031 294 A CB 0.089 19.070 19.000 -0.032 0.000 1.221 294 A HN 1.404 nan 8.150 nan 0.000 0.496 295 A N -0.463 122.178 122.820 -0.298 0.000 2.070 295 A HA 0.146 4.466 4.320 -0.000 0.000 0.220 295 A C 0.964 178.141 177.584 -0.679 0.000 1.159 295 A CA 1.323 52.984 52.037 -0.627 0.000 0.656 295 A CB -0.560 17.818 19.000 -1.038 0.000 0.800 295 A HN 0.601 nan 8.150 nan 0.000 0.453 296 F N 0.413 120.354 119.950 -0.016 0.000 2.764 296 F HA 0.185 4.712 4.527 -0.000 0.000 0.310 296 F C -0.465 175.330 175.800 -0.008 0.000 1.124 296 F CA -1.146 56.846 58.000 -0.014 0.000 1.252 296 F CB 0.532 39.522 39.000 -0.016 0.000 1.010 296 F HN 0.120 nan 8.300 nan 0.000 0.518 297 D N -0.037 120.425 120.400 0.104 0.000 2.277 297 D HA 0.362 5.002 4.640 -0.000 0.000 0.250 297 D C 0.523 176.854 176.300 0.053 0.000 1.032 297 D CA -0.762 53.283 54.000 0.075 0.000 0.947 297 D CB 1.547 42.374 40.800 0.044 0.000 1.159 297 D HN 0.103 nan 8.370 nan 0.000 0.460 298 G N -0.289 108.539 108.800 0.046 0.000 2.857 298 G HA2 0.537 4.497 3.960 -0.000 0.000 0.326 298 G HA3 0.537 4.497 3.960 -0.000 0.000 0.326 298 G C 0.683 175.617 174.900 0.056 0.000 0.950 298 G CA 0.058 45.187 45.100 0.048 0.000 1.400 298 G HN 0.811 nan 8.290 nan 0.000 0.473 299 G N -0.270 108.577 108.800 0.079 0.000 2.741 299 G HA2 0.012 3.972 3.960 -0.000 0.000 0.222 299 G HA3 0.012 3.972 3.960 -0.000 0.000 0.222 299 G C 0.061 175.014 174.900 0.089 0.000 1.364 299 G CA -0.061 45.081 45.100 0.070 0.000 0.866 299 G HN 1.456 nan 8.290 nan 0.000 0.555 300 V N 1.162 121.121 119.914 0.074 0.000 3.293 300 V HA 0.299 4.418 4.120 -0.000 0.000 0.381 300 V C -0.799 175.340 176.094 0.075 0.000 1.465 300 V CA 0.402 62.757 62.300 0.091 0.000 1.331 300 V CB 0.260 32.148 31.823 0.109 0.000 1.160 300 V HN 0.711 nan 8.190 nan 0.000 0.565 301 D N 1.184 121.618 120.400 0.057 0.000 2.256 301 D HA 0.788 5.428 4.640 -0.000 0.000 0.246 301 D C -0.317 176.007 176.300 0.041 0.000 1.042 301 D CA -0.149 53.880 54.000 0.049 0.000 0.841 301 D CB 3.010 43.832 40.800 0.036 0.000 1.223 301 D HN 0.169 nan 8.370 nan 0.000 0.470 302 L N 0.000 121.246 121.223 0.039 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.858 54.840 0.029 0.000 0.813 302 L CB 0.000 42.075 42.059 0.026 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502