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 1xkq_1_D DATA FIRST_RESID 2 DATA SEQUENCE PRFSNKTVII TGSSNGIGRT TAILFAQEGA NVTITGRSSE RLEETRQIIL DATA SEQUENCE KSGVSEKQVN SVVADVTTED GQDQIINSTL KQFGKIDVLV NNAGAAIPDA DATA SEQUENCE FGTTGTDQGI DIYHKTLKLN LQAVIEMTKK VKPHLVASKG EIVNVSSIVA DATA SEQUENCE GPQAQPDFLY YAIAKAALDQ YTRSTAIDLA KFGIRVNSVS PGMVETGFTN DATA SEQUENCE AMGMPDQASQ KFYNFMASHK ECIPIGAAGK PEHIANIILF LADRNLSFYI DATA SEQUENCE LGQSIVADGG TSLVMGTQAH D 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 0.000 177.291 177.300 -0.015 0.000 1.155 2 P CA 0.000 63.117 63.100 0.029 0.000 0.800 2 P CB 0.000 31.725 31.700 0.042 0.000 0.726 3 R N 0.099 120.556 120.500 -0.072 0.000 2.299 3 R HA 0.216 4.555 4.340 -0.001 0.000 0.197 3 R C -0.192 175.850 176.300 -0.430 0.000 0.971 3 R CA 0.483 56.429 56.100 -0.257 0.000 1.030 3 R CB -0.214 29.867 30.300 -0.366 0.000 0.932 3 R HN 0.139 nan 8.270 nan 0.000 0.477 4 F N 1.048 121.037 119.950 0.064 0.000 2.735 4 F HA 0.329 4.856 4.527 -0.001 0.000 0.304 4 F C 0.415 176.240 175.800 0.043 0.000 1.119 4 F CA -0.809 57.243 58.000 0.088 0.000 1.280 4 F CB 0.735 39.850 39.000 0.193 0.000 0.994 4 F HN -0.074 nan 8.300 nan 0.000 0.520 5 S N 0.645 116.417 115.700 0.120 0.000 2.560 5 S HA 0.097 4.566 4.470 -0.001 0.000 0.284 5 S C 0.882 175.517 174.600 0.058 0.000 1.327 5 S CA 0.243 58.486 58.200 0.072 0.000 1.055 5 S CB -0.000 63.221 63.200 0.035 0.000 0.868 5 S HN 0.604 nan 8.310 nan 0.000 0.506 6 N N 0.757 119.478 118.700 0.035 0.000 2.782 6 N HA -0.124 4.615 4.740 -0.001 0.000 0.251 6 N C -1.408 174.117 175.510 0.025 0.000 1.101 6 N CA 1.114 54.177 53.050 0.022 0.000 0.764 6 N CB -0.564 37.937 38.487 0.024 0.000 1.122 6 N HN 0.414 nan 8.380 nan 0.000 0.561 7 K N 0.241 120.661 120.400 0.032 0.000 2.270 7 K HA 0.539 4.858 4.320 -0.001 0.000 0.255 7 K C -0.003 176.533 176.600 -0.107 0.000 0.936 7 K CA -0.407 55.895 56.287 0.025 0.000 0.809 7 K CB 1.506 34.113 32.500 0.177 0.000 1.131 7 K HN 0.217 nan 8.250 nan 0.000 0.427 8 T N -1.195 113.268 114.554 -0.152 0.000 2.770 8 T HA 0.586 4.935 4.350 -0.001 0.000 0.283 8 T C -0.110 174.429 174.700 -0.269 0.000 0.988 8 T CA -0.732 61.201 62.100 -0.278 0.000 0.957 8 T CB 0.852 69.603 68.868 -0.195 0.000 0.930 8 T HN 0.096 nan 8.240 nan 0.000 0.443 9 V N 4.691 124.381 119.914 -0.373 0.000 2.540 9 V HA 0.491 4.611 4.120 -0.001 0.000 0.302 9 V C -0.078 175.841 176.094 -0.292 0.000 1.035 9 V CA -1.029 61.007 62.300 -0.440 0.000 0.873 9 V CB 1.728 33.004 31.823 -0.912 0.000 0.992 9 V HN 0.912 nan 8.190 nan 0.000 0.428 10 I N 5.458 125.903 120.570 -0.208 0.000 2.321 10 I HA 0.416 4.586 4.170 -0.001 0.000 0.291 10 I C -0.710 175.340 176.117 -0.112 0.000 0.998 10 I CA -0.370 60.867 61.300 -0.106 0.000 1.227 10 I CB 1.315 39.285 38.000 -0.051 0.000 1.368 10 I HN 0.363 nan 8.210 nan 0.000 0.466 11 I N 5.902 126.431 120.570 -0.067 0.000 2.405 11 I HA 0.177 4.346 4.170 -0.001 0.000 0.280 11 I C 0.615 176.738 176.117 0.009 0.000 1.027 11 I CA -0.392 60.894 61.300 -0.024 0.000 1.161 11 I CB 1.040 39.045 38.000 0.008 0.000 1.300 11 I HN 0.529 nan 8.210 nan 0.000 0.463 12 T N 0.809 115.374 114.554 0.017 0.000 2.899 12 T HA 0.457 4.806 4.350 -0.001 0.000 0.295 12 T C 1.109 175.832 174.700 0.039 0.000 1.033 12 T CA 0.242 62.357 62.100 0.025 0.000 1.084 12 T CB 1.467 70.350 68.868 0.026 0.000 0.979 12 T HN 1.064 nan 8.240 nan 0.000 0.532 13 G N 1.622 110.444 108.800 0.036 0.000 2.295 13 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.287 13 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.287 13 G C 0.476 175.405 174.900 0.047 0.000 1.055 13 G CA 0.252 45.379 45.100 0.044 0.000 0.922 13 G HN 1.575 nan 8.290 nan 0.000 0.503 14 S N -0.934 114.790 115.700 0.040 0.000 2.597 14 S HA 0.329 4.798 4.470 -0.001 0.000 0.224 14 S C 1.877 176.499 174.600 0.036 0.000 0.955 14 S CA 0.786 59.011 58.200 0.042 0.000 0.933 14 S CB 0.533 63.758 63.200 0.042 0.000 0.788 14 S HN 1.330 nan 8.310 nan 0.000 0.488 15 S N 0.874 116.592 115.700 0.031 0.000 2.593 15 S HA 0.245 4.714 4.470 -0.001 0.000 0.217 15 S C 0.364 174.981 174.600 0.028 0.000 0.966 15 S CA -0.295 57.921 58.200 0.026 0.000 0.914 15 S CB -0.316 62.895 63.200 0.019 0.000 0.776 15 S HN 0.456 nan 8.310 nan 0.000 0.523 16 N N -0.856 117.865 118.700 0.035 0.000 3.185 16 N HA 0.481 5.220 4.740 -0.001 0.000 0.238 16 N C 0.274 175.815 175.510 0.052 0.000 1.451 16 N CA 0.592 53.666 53.050 0.040 0.000 0.888 16 N CB 0.901 39.412 38.487 0.039 0.000 1.413 16 N HN 0.333 nan 8.380 nan 0.000 0.511 17 G N 1.232 110.064 108.800 0.053 0.000 2.602 17 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.306 17 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.306 17 G C 1.316 176.244 174.900 0.046 0.000 1.301 17 G CA 0.673 45.808 45.100 0.059 0.000 0.974 17 G HN 0.656 nan 8.290 nan 0.000 0.547 18 I N 1.471 122.074 120.570 0.055 0.000 2.185 18 I HA -0.188 3.982 4.170 -0.001 0.000 0.246 18 I C 3.089 179.238 176.117 0.054 0.000 1.088 18 I CA 2.098 63.426 61.300 0.047 0.000 1.347 18 I CB -0.764 37.271 38.000 0.058 0.000 1.041 18 I HN 0.643 nan 8.210 nan 0.000 0.415 19 G N 0.563 109.403 108.800 0.066 0.000 2.418 19 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 19 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 19 G C 1.740 176.677 174.900 0.061 0.000 1.158 19 G CA 0.882 46.023 45.100 0.068 0.000 0.771 19 G HN 0.344 nan 8.290 nan 0.000 0.545 20 R N -0.121 120.408 120.500 0.048 0.000 2.070 20 R HA -0.087 4.253 4.340 -0.001 0.000 0.233 20 R C 2.506 178.826 176.300 0.035 0.000 1.137 20 R CA 2.077 58.201 56.100 0.039 0.000 0.945 20 R CB -0.798 29.520 30.300 0.030 0.000 0.845 20 R HN 0.285 nan 8.270 nan 0.000 0.430 21 T N 0.243 114.811 114.554 0.023 0.000 2.746 21 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 21 T C 1.733 176.438 174.700 0.009 0.000 1.039 21 T CA 1.864 63.967 62.100 0.005 0.000 1.142 21 T CB -0.341 68.518 68.868 -0.016 0.000 0.866 21 T HN 0.418 nan 8.240 nan 0.000 0.444 22 T N 2.050 116.623 114.554 0.031 0.000 2.708 22 T HA -0.044 4.305 4.350 -0.001 0.000 0.266 22 T C 2.419 177.209 174.700 0.150 0.000 1.037 22 T CA 1.198 63.326 62.100 0.047 0.000 1.146 22 T CB -0.578 68.361 68.868 0.118 0.000 0.865 22 T HN 0.437 nan 8.240 nan 0.000 0.435 23 A N 1.200 124.111 122.820 0.152 0.000 1.883 23 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 23 A C 2.299 179.954 177.584 0.119 0.000 1.186 23 A CA 1.310 53.439 52.037 0.154 0.000 0.624 23 A CB -0.856 18.193 19.000 0.081 0.000 0.822 23 A HN 0.519 nan 8.150 nan 0.000 0.444 24 I N -0.275 120.335 120.570 0.066 0.000 2.118 24 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 24 I C 2.458 178.596 176.117 0.036 0.000 1.070 24 I CA 1.462 62.788 61.300 0.042 0.000 1.327 24 I CB -0.429 37.583 38.000 0.021 0.000 1.034 24 I HN 0.311 nan 8.210 nan 0.000 0.405 25 L N -0.603 120.617 121.223 -0.004 0.000 2.046 25 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 25 L C 2.612 179.457 176.870 -0.042 0.000 1.077 25 L CA 1.430 56.238 54.840 -0.052 0.000 0.747 25 L CB -0.620 41.357 42.059 -0.137 0.000 0.896 25 L HN 0.132 nan 8.230 nan 0.000 0.432 26 F N 0.310 120.221 119.950 -0.064 0.000 2.075 26 F HA -0.234 4.292 4.527 -0.001 0.000 0.297 26 F C 2.650 178.421 175.800 -0.048 0.000 1.113 26 F CA 1.466 59.383 58.000 -0.138 0.000 1.218 26 F CB -0.852 37.998 39.000 -0.249 0.000 0.984 26 F HN 0.005 nan 8.300 nan 0.000 0.472 27 A N -0.747 122.171 122.820 0.162 0.000 1.902 27 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 27 A C 2.122 179.754 177.584 0.081 0.000 1.181 27 A CA 1.794 53.882 52.037 0.085 0.000 0.623 27 A CB -1.039 17.994 19.000 0.056 0.000 0.818 27 A HN 0.480 nan 8.150 nan 0.000 0.443 28 Q N -0.258 119.586 119.800 0.074 0.000 2.297 28 Q HA -0.153 4.186 4.340 -0.001 0.000 0.208 28 Q C 0.732 176.780 176.000 0.079 0.000 0.981 28 Q CA 1.500 57.339 55.803 0.059 0.000 0.876 28 Q CB -0.060 28.701 28.738 0.039 0.000 0.921 28 Q HN 0.761 nan 8.270 nan 0.000 0.446 29 E N -1.414 118.863 120.200 0.129 0.000 2.423 29 E HA 0.185 4.534 4.350 -0.001 0.000 0.198 29 E C 0.192 176.905 176.600 0.189 0.000 1.038 29 E CA 0.236 56.739 56.400 0.172 0.000 1.011 29 E CB 0.733 30.599 29.700 0.277 0.000 1.118 29 E HN 0.512 nan 8.360 nan 0.000 0.451 30 G N 1.098 109.975 108.800 0.129 0.000 2.143 30 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.249 30 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.249 30 G C 0.308 175.262 174.900 0.090 0.000 0.981 30 G CA 0.083 45.241 45.100 0.097 0.000 0.665 30 G HN 0.472 nan 8.290 nan 0.000 0.528 31 A N -0.456 122.427 122.820 0.105 0.000 2.293 31 A HA 0.722 5.041 4.320 -0.001 0.000 0.302 31 A C 0.250 177.747 177.584 -0.146 0.000 1.119 31 A CA -0.286 51.757 52.037 0.010 0.000 0.823 31 A CB 0.511 19.532 19.000 0.034 0.000 1.097 31 A HN 0.442 nan 8.150 nan 0.000 0.491 32 N N -0.150 118.346 118.700 -0.339 0.000 2.472 32 N HA 0.480 5.219 4.740 -0.001 0.000 0.277 32 N C -1.167 173.956 175.510 -0.646 0.000 1.081 32 N CA -0.180 52.432 53.050 -0.731 0.000 0.973 32 N CB 1.190 38.865 38.487 -1.352 0.000 1.105 32 N HN 0.360 nan 8.380 nan 0.000 0.470 33 V N 1.613 121.266 119.914 -0.435 0.000 2.709 33 V HA 0.319 4.439 4.120 -0.001 0.000 0.308 33 V C -0.171 175.954 176.094 0.053 0.000 1.062 33 V CA -0.673 61.514 62.300 -0.188 0.000 0.901 33 V CB 2.161 33.930 31.823 -0.090 0.000 1.003 33 V HN 0.587 nan 8.190 nan 0.000 0.425 34 T N 6.543 121.139 114.554 0.070 0.000 2.756 34 T HA 0.544 4.893 4.350 -0.001 0.000 0.290 34 T C -0.232 174.497 174.700 0.048 0.000 0.985 34 T CA -0.206 61.972 62.100 0.129 0.000 0.955 34 T CB 0.286 69.226 68.868 0.119 0.000 0.930 34 T HN 0.525 nan 8.240 nan 0.000 0.451 35 I N 1.399 122.000 120.570 0.052 0.000 2.498 35 I HA 0.828 4.997 4.170 -0.001 0.000 0.301 35 I C 0.002 176.135 176.117 0.027 0.000 0.984 35 I CA -0.686 60.634 61.300 0.034 0.000 1.204 35 I CB 1.250 39.272 38.000 0.037 0.000 1.362 35 I HN 0.500 nan 8.210 nan 0.000 0.471 36 T N 2.279 116.846 114.554 0.022 0.000 2.853 36 T HA 0.822 5.171 4.350 -0.001 0.000 0.311 36 T C -0.579 174.131 174.700 0.016 0.000 1.307 36 T CA 0.124 62.234 62.100 0.016 0.000 1.019 36 T CB 1.738 70.614 68.868 0.012 0.000 1.264 36 T HN 1.437 nan 8.240 nan 0.000 0.497 37 G N 1.689 110.496 108.800 0.011 0.000 2.342 37 G HA2 0.402 4.362 3.960 -0.001 0.000 0.297 37 G HA3 0.402 4.362 3.960 -0.001 0.000 0.297 37 G C -0.316 174.587 174.900 0.004 0.000 1.313 37 G CA -0.534 44.572 45.100 0.010 0.000 0.830 37 G HN 0.687 nan 8.290 nan 0.000 0.506 38 R N -0.489 120.011 120.500 0.000 0.000 2.128 38 R HA 0.292 4.631 4.340 -0.001 0.000 0.211 38 R C 1.517 177.815 176.300 -0.003 0.000 1.067 38 R CA 0.874 56.972 56.100 -0.004 0.000 1.010 38 R CB 0.156 30.451 30.300 -0.008 0.000 0.922 38 R HN 0.387 nan 8.270 nan 0.000 0.457 39 S N 0.602 116.301 115.700 -0.002 0.000 2.416 39 S HA 0.031 4.501 4.470 -0.001 0.000 0.302 39 S C 1.216 175.818 174.600 0.002 0.000 1.120 39 S CA -0.284 57.916 58.200 -0.001 0.000 1.067 39 S CB 0.630 63.830 63.200 -0.000 0.000 1.057 39 S HN 0.408 nan 8.310 nan 0.000 0.518 40 S N 3.695 119.396 115.700 0.001 0.000 2.383 40 S HA -0.186 4.284 4.470 -0.001 0.000 0.229 40 S C 1.610 176.213 174.600 0.005 0.000 1.030 40 S CA 1.288 59.490 58.200 0.003 0.000 1.002 40 S CB -0.491 62.710 63.200 0.000 0.000 0.829 40 S HN 0.860 nan 8.310 nan 0.000 0.467 41 E N 1.272 121.475 120.200 0.004 0.000 2.051 41 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 41 E C 2.453 179.058 176.600 0.008 0.000 0.991 41 E CA 0.906 57.309 56.400 0.006 0.000 0.799 41 E CB -0.087 29.616 29.700 0.004 0.000 0.748 41 E HN 0.533 nan 8.360 nan 0.000 0.449 42 R N -0.043 120.463 120.500 0.009 0.000 2.115 42 R HA -0.099 4.240 4.340 -0.001 0.000 0.226 42 R C 2.478 178.787 176.300 0.014 0.000 1.100 42 R CA 0.662 56.769 56.100 0.012 0.000 0.980 42 R CB -0.216 30.091 30.300 0.012 0.000 0.875 42 R HN 0.220 nan 8.270 nan 0.000 0.445 43 L N 1.374 122.604 121.223 0.013 0.000 2.056 43 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 43 L C 2.070 178.950 176.870 0.016 0.000 1.078 43 L CA 1.893 56.743 54.840 0.016 0.000 0.749 43 L CB -0.406 41.661 42.059 0.013 0.000 0.901 43 L HN -0.018 nan 8.230 nan 0.000 0.433 44 E N -0.177 120.031 120.200 0.013 0.000 2.153 44 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 44 E C 2.061 178.670 176.600 0.015 0.000 0.988 44 E CA 1.216 57.624 56.400 0.014 0.000 0.811 44 E CB -0.054 29.652 29.700 0.010 0.000 0.746 44 E HN 0.553 nan 8.360 nan 0.000 0.466 45 E N -0.854 119.355 120.200 0.014 0.000 2.058 45 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 45 E C 1.897 178.508 176.600 0.017 0.000 0.997 45 E CA 2.040 58.449 56.400 0.015 0.000 0.801 45 E CB -0.319 29.390 29.700 0.014 0.000 0.746 45 E HN 0.256 nan 8.360 nan 0.000 0.450 46 T N -0.211 114.355 114.554 0.020 0.000 2.746 46 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 46 T C 1.847 176.562 174.700 0.025 0.000 1.039 46 T CA 1.352 63.466 62.100 0.023 0.000 1.142 46 T CB -0.221 68.664 68.868 0.027 0.000 0.866 46 T HN 0.124 nan 8.240 nan 0.000 0.444 47 R N 0.584 121.100 120.500 0.026 0.000 2.091 47 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 47 R C 2.611 178.927 176.300 0.026 0.000 1.136 47 R CA 1.232 57.350 56.100 0.029 0.000 0.959 47 R CB -0.095 30.221 30.300 0.028 0.000 0.856 47 R HN 0.285 nan 8.270 nan 0.000 0.437 48 Q N 0.421 120.233 119.800 0.021 0.000 2.096 48 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 48 Q C 2.202 178.213 176.000 0.018 0.000 0.982 48 Q CA 1.511 57.324 55.803 0.018 0.000 0.850 48 Q CB -0.234 28.512 28.738 0.015 0.000 0.901 48 Q HN 0.474 nan 8.270 nan 0.000 0.422 49 I N 0.339 120.919 120.570 0.018 0.000 2.163 49 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 49 I C 2.292 178.421 176.117 0.019 0.000 1.085 49 I CA 1.081 62.391 61.300 0.016 0.000 1.347 49 I CB -0.379 37.630 38.000 0.015 0.000 1.044 49 I HN 0.133 nan 8.210 nan 0.000 0.408 50 I N 0.037 120.622 120.570 0.024 0.000 2.142 50 I HA -0.303 3.866 4.170 -0.001 0.000 0.240 50 I C 2.449 178.583 176.117 0.028 0.000 1.078 50 I CA 1.310 62.627 61.300 0.029 0.000 1.343 50 I CB -0.320 37.701 38.000 0.035 0.000 1.046 50 I HN 0.175 nan 8.210 nan 0.000 0.405 51 L N 0.795 122.034 121.223 0.027 0.000 2.046 51 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 51 L C 2.342 179.224 176.870 0.021 0.000 1.077 51 L CA 1.775 56.630 54.840 0.025 0.000 0.747 51 L CB -0.816 41.258 42.059 0.024 0.000 0.896 51 L HN 0.123 nan 8.230 nan 0.000 0.432 52 K N -0.992 119.419 120.400 0.018 0.000 2.286 52 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 52 K C 1.375 177.984 176.600 0.015 0.000 1.045 52 K CA 0.733 57.029 56.287 0.015 0.000 0.935 52 K CB -0.164 32.343 32.500 0.013 0.000 0.737 52 K HN 0.292 nan 8.250 nan 0.000 0.460 53 S N -0.874 114.837 115.700 0.018 0.000 2.401 53 S HA 0.135 4.604 4.470 -0.001 0.000 0.249 53 S C 1.416 176.027 174.600 0.019 0.000 1.237 53 S CA -0.033 58.178 58.200 0.018 0.000 1.000 53 S CB 0.440 63.653 63.200 0.021 0.000 1.013 53 S HN 0.407 nan 8.310 nan 0.000 0.494 54 G N 0.141 108.954 108.800 0.021 0.000 3.233 54 G HA2 0.319 4.278 3.960 -0.001 0.000 0.234 54 G HA3 0.319 4.278 3.960 -0.001 0.000 0.234 54 G C -0.067 174.848 174.900 0.025 0.000 1.137 54 G CA -0.173 44.940 45.100 0.021 0.000 0.763 54 G HN 0.372 nan 8.290 nan 0.000 0.549 55 V N 1.531 121.462 119.914 0.028 0.000 2.521 55 V HA 0.286 4.405 4.120 -0.001 0.000 0.286 55 V C 0.956 177.071 176.094 0.034 0.000 1.034 55 V CA -0.452 61.867 62.300 0.032 0.000 1.045 55 V CB 1.108 32.952 31.823 0.035 0.000 0.974 55 V HN 0.248 nan 8.190 nan 0.000 0.480 56 S N 3.036 118.759 115.700 0.038 0.000 2.585 56 S HA 0.086 4.555 4.470 -0.001 0.000 0.273 56 S C 1.330 175.962 174.600 0.053 0.000 1.339 56 S CA 0.026 58.251 58.200 0.042 0.000 1.028 56 S CB 0.753 63.979 63.200 0.043 0.000 0.906 56 S HN 0.957 nan 8.310 nan 0.000 0.528 57 E N 2.664 122.894 120.200 0.049 0.000 2.333 57 E HA -0.105 4.244 4.350 -0.001 0.000 0.198 57 E C 0.986 177.634 176.600 0.079 0.000 1.007 57 E CA 0.684 57.117 56.400 0.055 0.000 0.845 57 E CB -0.009 29.714 29.700 0.037 0.000 0.766 57 E HN 0.431 nan 8.360 nan 0.000 0.507 58 K N 0.293 120.744 120.400 0.086 0.000 2.432 58 K HA -0.020 4.299 4.320 -0.001 0.000 0.196 58 K C 1.311 178.060 176.600 0.247 0.000 1.038 58 K CA 0.608 56.967 56.287 0.121 0.000 0.986 58 K CB 0.242 32.797 32.500 0.092 0.000 0.782 58 K HN 0.169 nan 8.250 nan 0.000 0.485 59 Q N -0.033 119.881 119.800 0.191 0.000 2.360 59 Q HA 0.036 4.375 4.340 -0.001 0.000 0.202 59 Q C 0.211 176.321 176.000 0.184 0.000 0.915 59 Q CA 0.038 55.935 55.803 0.157 0.000 0.943 59 Q CB 0.559 29.318 28.738 0.036 0.000 1.064 59 Q HN 0.149 nan 8.270 nan 0.000 0.511 60 V N -0.943 119.117 119.914 0.243 0.000 2.487 60 V HA 0.705 4.824 4.120 -0.001 0.000 0.298 60 V C -0.911 175.321 176.094 0.230 0.000 1.028 60 V CA -1.207 61.221 62.300 0.213 0.000 0.860 60 V CB 1.864 33.750 31.823 0.106 0.000 0.991 60 V HN 0.065 nan 8.190 nan 0.000 0.427 61 N N 3.378 122.230 118.700 0.253 0.000 2.479 61 N HA 0.483 5.222 4.740 -0.001 0.000 0.261 61 N C -0.750 174.800 175.510 0.068 0.000 0.979 61 N CA -0.122 52.989 53.050 0.102 0.000 0.930 61 N CB 2.031 40.541 38.487 0.038 0.000 1.172 61 N HN 0.794 nan 8.380 nan 0.000 0.499 62 S N 1.934 117.652 115.700 0.030 0.000 2.457 62 S HA 0.504 4.974 4.470 -0.001 0.000 0.289 62 S C -0.648 173.954 174.600 0.004 0.000 1.163 62 S CA -0.625 57.587 58.200 0.021 0.000 1.078 62 S CB 0.973 64.184 63.200 0.018 0.000 0.987 62 S HN 0.381 nan 8.310 nan 0.000 0.482 63 V N 4.213 124.131 119.914 0.006 0.000 2.409 63 V HA 0.295 4.414 4.120 -0.001 0.000 0.290 63 V C -0.320 175.773 176.094 -0.001 0.000 1.017 63 V CA -0.779 61.519 62.300 -0.003 0.000 0.841 63 V CB 1.697 33.517 31.823 -0.005 0.000 1.003 63 V HN 0.666 nan 8.190 nan 0.000 0.426 64 V N 4.793 124.705 119.914 -0.004 0.000 2.405 64 V HA 0.790 4.909 4.120 -0.001 0.000 0.264 64 V C 0.521 176.611 176.094 -0.006 0.000 1.048 64 V CA 0.422 62.720 62.300 -0.003 0.000 0.966 64 V CB 0.674 32.494 31.823 -0.004 0.000 1.015 64 V HN 1.076 nan 8.190 nan 0.000 0.477 65 A N 4.118 126.935 122.820 -0.004 0.000 2.608 65 A HA 0.597 4.916 4.320 -0.001 0.000 0.292 65 A C -1.362 176.219 177.584 -0.006 0.000 1.066 65 A CA -0.671 51.362 52.037 -0.007 0.000 0.676 65 A CB 1.582 20.578 19.000 -0.007 0.000 1.277 65 A HN 0.588 nan 8.150 nan 0.000 0.413 66 D N 1.264 121.659 120.400 -0.009 0.000 2.313 66 D HA 0.257 4.896 4.640 -0.001 0.000 0.239 66 D C 0.631 176.926 176.300 -0.009 0.000 1.142 66 D CA 0.062 54.056 54.000 -0.010 0.000 0.847 66 D CB 1.812 42.603 40.800 -0.014 0.000 1.082 66 D HN 0.257 nan 8.370 nan 0.000 0.480 67 V N 3.907 123.817 119.914 -0.006 0.000 3.444 67 V HA -0.125 3.994 4.120 -0.001 0.000 0.271 67 V C 1.990 178.078 176.094 -0.010 0.000 1.188 67 V CA 2.245 64.543 62.300 -0.004 0.000 1.168 67 V CB -0.474 31.351 31.823 0.003 0.000 0.810 67 V HN 0.789 nan 8.190 nan 0.000 0.500 68 T N -2.724 111.821 114.554 -0.015 0.000 3.065 68 T HA 0.046 4.395 4.350 -0.001 0.000 0.252 68 T C 0.904 175.588 174.700 -0.026 0.000 1.099 68 T CA 0.638 62.724 62.100 -0.023 0.000 1.063 68 T CB -0.342 68.511 68.868 -0.026 0.000 0.948 68 T HN 0.593 nan 8.240 nan 0.000 0.506 69 T N -0.580 113.961 114.554 -0.021 0.000 2.928 69 T HA 0.435 4.784 4.350 -0.001 0.000 0.284 69 T C 0.906 175.595 174.700 -0.018 0.000 1.008 69 T CA -0.831 61.256 62.100 -0.022 0.000 1.057 69 T CB 1.767 70.623 68.868 -0.020 0.000 1.018 69 T HN -0.116 nan 8.240 nan 0.000 0.493 70 E N 1.755 121.944 120.200 -0.018 0.000 2.058 70 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 70 E C 1.572 178.165 176.600 -0.011 0.000 0.997 70 E CA 1.859 58.251 56.400 -0.014 0.000 0.801 70 E CB -0.399 29.292 29.700 -0.014 0.000 0.746 70 E HN 0.815 nan 8.360 nan 0.000 0.450 71 D N -0.148 120.244 120.400 -0.013 0.000 2.097 71 D HA -0.115 4.524 4.640 -0.001 0.000 0.195 71 D C 1.975 178.268 176.300 -0.012 0.000 0.989 71 D CA 1.504 55.496 54.000 -0.012 0.000 0.827 71 D CB -0.584 40.208 40.800 -0.013 0.000 0.966 71 D HN 0.281 nan 8.370 nan 0.000 0.456 72 G N 0.458 109.250 108.800 -0.012 0.000 2.446 72 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.217 72 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.217 72 G C 1.512 176.407 174.900 -0.009 0.000 1.168 72 G CA 0.668 45.761 45.100 -0.011 0.000 0.771 72 G HN 0.256 nan 8.290 nan 0.000 0.551 73 Q N 0.137 119.933 119.800 -0.008 0.000 2.096 73 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 73 Q C 2.228 178.226 176.000 -0.003 0.000 0.982 73 Q CA 1.469 57.270 55.803 -0.004 0.000 0.850 73 Q CB -0.091 28.645 28.738 -0.003 0.000 0.901 73 Q HN 0.367 nan 8.270 nan 0.000 0.422 74 D N 0.100 120.497 120.400 -0.004 0.000 2.117 74 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 74 D C 2.069 178.362 176.300 -0.012 0.000 0.982 74 D CA 0.869 54.866 54.000 -0.004 0.000 0.828 74 D CB -0.117 40.680 40.800 -0.005 0.000 0.967 74 D HN 0.176 nan 8.370 nan 0.000 0.464 75 Q N 0.424 120.215 119.800 -0.014 0.000 2.084 75 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 75 Q C 2.625 178.611 176.000 -0.023 0.000 0.978 75 Q CA 0.610 56.401 55.803 -0.021 0.000 0.844 75 Q CB -0.413 28.314 28.738 -0.019 0.000 0.898 75 Q HN 0.428 nan 8.270 nan 0.000 0.426 76 I N 0.424 120.984 120.570 -0.015 0.000 2.127 76 I HA -0.273 3.896 4.170 -0.001 0.000 0.241 76 I C 2.109 178.215 176.117 -0.018 0.000 1.075 76 I CA 0.857 62.150 61.300 -0.012 0.000 1.334 76 I CB -0.334 37.664 38.000 -0.004 0.000 1.040 76 I HN 0.138 nan 8.210 nan 0.000 0.405 77 I N 0.945 121.504 120.570 -0.019 0.000 2.133 77 I HA -0.264 3.905 4.170 -0.001 0.000 0.238 77 I C 2.145 178.223 176.117 -0.064 0.000 1.074 77 I CA 1.941 63.221 61.300 -0.033 0.000 1.342 77 I CB -1.745 36.249 38.000 -0.010 0.000 1.053 77 I HN 0.346 nan 8.210 nan 0.000 0.404 78 N N 0.927 119.596 118.700 -0.051 0.000 2.104 78 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 78 N C 1.932 177.394 175.510 -0.080 0.000 1.024 78 N CA 1.679 54.692 53.050 -0.062 0.000 0.853 78 N CB -0.128 38.336 38.487 -0.039 0.000 1.008 78 N HN 0.415 nan 8.380 nan 0.000 0.424 79 S N -0.036 115.619 115.700 -0.075 0.000 2.402 79 S HA -0.072 4.397 4.470 -0.001 0.000 0.229 79 S C 1.942 176.453 174.600 -0.149 0.000 1.021 79 S CA 1.155 59.292 58.200 -0.105 0.000 0.974 79 S CB -0.568 62.580 63.200 -0.086 0.000 0.800 79 S HN 0.160 nan 8.310 nan 0.000 0.484 80 T N 3.031 117.530 114.554 -0.092 0.000 2.777 80 T HA 0.126 4.475 4.350 -0.001 0.000 0.266 80 T C 1.706 176.368 174.700 -0.063 0.000 1.040 80 T CA 1.457 63.537 62.100 -0.033 0.000 1.141 80 T CB -0.496 68.396 68.868 0.040 0.000 0.868 80 T HN 0.319 nan 8.240 nan 0.000 0.444 81 L N 0.295 121.452 121.223 -0.109 0.000 2.093 81 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 81 L C 2.811 179.616 176.870 -0.109 0.000 1.085 81 L CA 0.950 55.716 54.840 -0.123 0.000 0.755 81 L CB -0.400 41.543 42.059 -0.192 0.000 0.904 81 L HN 0.051 nan 8.230 nan 0.000 0.435 82 K N 0.113 120.434 120.400 -0.131 0.000 2.026 82 K HA -0.232 4.087 4.320 -0.001 0.000 0.208 82 K C 2.079 178.565 176.600 -0.188 0.000 1.048 82 K CA 1.601 57.809 56.287 -0.132 0.000 0.929 82 K CB -0.205 32.221 32.500 -0.124 0.000 0.713 82 K HN 0.360 nan 8.250 nan 0.000 0.439 83 Q N -1.129 118.466 119.800 -0.342 0.000 2.163 83 Q HA -0.043 4.296 4.340 -0.001 0.000 0.198 83 Q C 1.082 176.757 176.000 -0.542 0.000 0.954 83 Q CA 1.067 56.538 55.803 -0.554 0.000 0.851 83 Q CB 0.237 28.417 28.738 -0.931 0.000 0.928 83 Q HN 0.154 nan 8.270 nan 0.000 0.459 84 F N -1.777 118.150 119.950 -0.039 0.000 2.724 84 F HA 0.416 4.942 4.527 -0.001 0.000 0.306 84 F C 1.467 177.247 175.800 -0.034 0.000 1.100 84 F CA 0.366 58.345 58.000 -0.034 0.000 1.255 84 F CB 0.688 39.663 39.000 -0.041 0.000 1.072 84 F HN 0.173 nan 8.300 nan 0.000 0.589 85 G N 1.146 109.993 108.800 0.078 0.000 2.184 85 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.264 85 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.264 85 G C 0.327 175.248 174.900 0.034 0.000 0.975 85 G CA 0.757 45.881 45.100 0.040 0.000 0.642 85 G HN 0.570 nan 8.290 nan 0.000 0.536 86 K N -1.592 118.836 120.400 0.046 0.000 2.735 86 K HA 0.722 5.041 4.320 -0.001 0.000 0.295 86 K C -1.592 175.010 176.600 0.004 0.000 1.052 86 K CA -1.229 55.066 56.287 0.014 0.000 0.853 86 K CB 0.877 33.403 32.500 0.043 0.000 1.535 86 K HN 0.355 nan 8.250 nan 0.000 0.383 87 I N 1.371 121.939 120.570 -0.003 0.000 2.500 87 I HA 0.207 4.376 4.170 -0.001 0.000 0.286 87 I C -0.439 175.684 176.117 0.011 0.000 1.063 87 I CA -0.653 60.641 61.300 -0.009 0.000 1.062 87 I CB 1.990 39.980 38.000 -0.016 0.000 1.223 87 I HN 0.677 nan 8.210 nan 0.000 0.435 88 D N 3.760 124.147 120.400 -0.021 0.000 2.394 88 D HA 0.102 4.742 4.640 -0.001 0.000 0.226 88 D C 0.305 176.597 176.300 -0.013 0.000 0.990 88 D CA 1.175 55.174 54.000 -0.001 0.000 0.902 88 D CB 1.710 42.511 40.800 0.003 0.000 1.038 88 D HN 0.293 nan 8.370 nan 0.000 0.499 89 V N 0.495 120.360 119.914 -0.081 0.000 2.932 89 V HA 0.561 4.680 4.120 -0.001 0.000 0.307 89 V C -2.132 173.882 176.094 -0.132 0.000 1.147 89 V CA -0.966 61.277 62.300 -0.094 0.000 0.951 89 V CB 2.658 34.407 31.823 -0.125 0.000 1.031 89 V HN -0.069 nan 8.190 nan 0.000 0.426 90 L N 5.879 127.061 121.223 -0.069 0.000 2.362 90 L HA 0.871 5.210 4.340 -0.001 0.000 0.275 90 L C -1.109 175.744 176.870 -0.029 0.000 0.998 90 L CA -0.335 54.474 54.840 -0.052 0.000 0.820 90 L CB 1.895 43.952 42.059 -0.002 0.000 1.270 90 L HN 0.843 nan 8.230 nan 0.000 0.415 91 V N 6.037 125.932 119.914 -0.031 0.000 2.326 91 V HA 0.505 4.624 4.120 -0.001 0.000 0.281 91 V C -0.668 175.448 176.094 0.037 0.000 1.015 91 V CA -0.519 61.794 62.300 0.022 0.000 0.823 91 V CB 1.093 32.946 31.823 0.049 0.000 1.009 91 V HN 0.863 nan 8.190 nan 0.000 0.436 92 N N 5.343 124.075 118.700 0.053 0.000 2.605 92 N HA 0.092 4.831 4.740 -0.001 0.000 0.258 92 N C 0.599 176.150 175.510 0.068 0.000 1.156 92 N CA 0.249 53.333 53.050 0.057 0.000 1.008 92 N CB 0.755 39.281 38.487 0.065 0.000 1.354 92 N HN 0.873 nan 8.380 nan 0.000 0.509 93 N N 1.350 120.091 118.700 0.068 0.000 2.454 93 N HA 0.030 4.769 4.740 -0.001 0.000 0.177 93 N C 0.248 175.814 175.510 0.094 0.000 1.049 93 N CA -0.128 52.972 53.050 0.083 0.000 0.887 93 N CB 0.236 38.772 38.487 0.082 0.000 1.095 93 N HN 0.360 nan 8.380 nan 0.000 0.446 94 A N -0.208 122.658 122.820 0.076 0.000 2.567 94 A HA 0.487 4.806 4.320 -0.001 0.000 0.240 94 A C 0.590 178.235 177.584 0.102 0.000 1.053 94 A CA 0.789 52.872 52.037 0.077 0.000 0.755 94 A CB -0.683 18.346 19.000 0.049 0.000 0.978 94 A HN 0.511 nan 8.150 nan 0.000 0.507 95 G N -0.437 108.440 108.800 0.129 0.000 2.519 95 G HA2 0.791 4.750 3.960 -0.001 0.000 0.292 95 G HA3 0.791 4.750 3.960 -0.001 0.000 0.292 95 G C -0.976 174.030 174.900 0.176 0.000 1.507 95 G CA 0.258 45.471 45.100 0.187 0.000 0.806 95 G HN 2.242 nan 8.290 nan 0.000 0.523 96 A N -0.873 122.036 122.820 0.148 0.000 2.594 96 A HA 0.890 5.210 4.320 -0.001 0.000 0.296 96 A C -0.379 177.028 177.584 -0.294 0.000 1.056 96 A CA 0.208 52.123 52.037 -0.205 0.000 0.693 96 A CB 1.046 19.891 19.000 -0.259 0.000 1.278 96 A HN 2.494 nan 8.150 nan 0.000 0.408 97 A N 2.436 124.763 122.820 -0.823 0.000 2.650 97 A HA 0.581 4.900 4.320 -0.001 0.000 0.320 97 A C 0.056 177.459 177.584 -0.303 0.000 1.466 97 A CA -0.198 51.413 52.037 -0.710 0.000 1.099 97 A CB -0.966 17.377 19.000 -1.096 0.000 1.136 97 A HN 0.726 nan 8.150 nan 0.000 0.532 98 I N 4.880 125.424 120.570 -0.043 0.000 2.587 98 I HA 0.121 4.291 4.170 -0.001 0.000 0.284 98 I C -1.590 174.640 176.117 0.189 0.000 1.134 98 I CA -1.027 60.287 61.300 0.023 0.000 1.410 98 I CB 0.717 38.738 38.000 0.034 0.000 1.392 98 I HN 0.475 nan 8.210 nan 0.000 0.545 99 P HA 0.252 nan 4.420 nan 0.000 0.282 99 P C -1.185 176.134 177.300 0.032 0.000 1.259 99 P CA -0.573 62.661 63.100 0.223 0.000 0.826 99 P CB 1.022 32.833 31.700 0.185 0.000 1.064 100 D N 0.111 120.483 120.400 -0.046 0.000 2.304 100 D HA 0.294 4.934 4.640 -0.001 0.000 0.250 100 D C 1.382 177.615 176.300 -0.112 0.000 1.107 100 D CA -0.113 53.825 54.000 -0.103 0.000 0.885 100 D CB 0.716 41.449 40.800 -0.113 0.000 1.192 100 D HN 0.300 nan 8.370 nan 0.000 0.436 101 A N 2.244 124.919 122.820 -0.241 0.000 2.024 101 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 101 A C 1.131 178.687 177.584 -0.047 0.000 1.164 101 A CA 1.160 53.056 52.037 -0.235 0.000 0.643 101 A CB -0.395 18.347 19.000 -0.431 0.000 0.806 101 A HN 0.515 nan 8.150 nan 0.000 0.451 102 F N -0.667 119.274 119.950 -0.014 0.000 2.645 102 F HA 0.394 4.920 4.527 -0.001 0.000 0.300 102 F C 1.796 177.580 175.800 -0.027 0.000 1.115 102 F CA -0.621 57.368 58.000 -0.019 0.000 1.355 102 F CB -0.793 38.196 39.000 -0.018 0.000 1.026 102 F HN 0.304 nan 8.300 nan 0.000 0.536 103 G N 0.821 109.686 108.800 0.108 0.000 2.166 103 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 103 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 103 G C 0.570 175.465 174.900 -0.007 0.000 0.986 103 G CA 0.608 45.735 45.100 0.045 0.000 0.683 103 G HN 0.564 nan 8.290 nan 0.000 0.527 104 T N -0.639 113.910 114.554 -0.008 0.000 2.926 104 T HA 0.561 4.910 4.350 -0.001 0.000 0.307 104 T C 0.556 175.144 174.700 -0.186 0.000 1.059 104 T CA 0.894 62.962 62.100 -0.054 0.000 1.122 104 T CB 1.704 70.565 68.868 -0.012 0.000 0.972 104 T HN 1.422 nan 8.240 nan 0.000 0.545 105 T N -1.248 113.194 114.554 -0.186 0.000 2.804 105 T HA 0.794 5.143 4.350 -0.001 0.000 0.290 105 T C 0.635 175.210 174.700 -0.209 0.000 1.099 105 T CA -0.238 61.687 62.100 -0.293 0.000 1.011 105 T CB 1.216 69.951 68.868 -0.221 0.000 1.291 105 T HN 2.005 nan 8.240 nan 0.000 0.523 106 G N 0.361 109.027 108.800 -0.223 0.000 2.645 106 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.239 106 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.239 106 G C 0.742 175.520 174.900 -0.203 0.000 1.331 106 G CA 0.277 45.277 45.100 -0.166 0.000 0.890 106 G HN 1.282 nan 8.290 nan 0.000 0.572 107 T N 0.567 115.039 114.554 -0.137 0.000 2.822 107 T HA -0.088 4.261 4.350 -0.001 0.000 0.270 107 T C 1.752 176.403 174.700 -0.083 0.000 1.064 107 T CA 2.038 64.070 62.100 -0.114 0.000 1.131 107 T CB -0.320 68.513 68.868 -0.059 0.000 0.858 107 T HN 0.545 nan 8.240 nan 0.000 0.483 108 D N 1.352 121.706 120.400 -0.076 0.000 2.350 108 D HA -0.011 4.629 4.640 -0.001 0.000 0.216 108 D C 0.992 177.278 176.300 -0.022 0.000 0.968 108 D CA 0.448 54.426 54.000 -0.038 0.000 0.894 108 D CB -0.159 40.620 40.800 -0.034 0.000 0.909 108 D HN 0.552 nan 8.370 nan 0.000 0.520 109 Q N 0.607 120.363 119.800 -0.073 0.000 2.315 109 Q HA 0.261 4.600 4.340 -0.001 0.000 0.289 109 Q C 0.835 176.949 176.000 0.191 0.000 1.044 109 Q CA 0.052 55.855 55.803 0.000 0.000 0.920 109 Q CB 0.715 29.382 28.738 -0.118 0.000 1.214 109 Q HN 0.081 nan 8.270 nan 0.000 0.392 110 G N 1.754 110.636 108.800 0.137 0.000 2.636 110 G HA2 0.068 4.027 3.960 -0.001 0.000 0.246 110 G HA3 0.068 4.027 3.960 -0.001 0.000 0.246 110 G C 0.829 175.772 174.900 0.073 0.000 1.216 110 G CA -0.621 44.537 45.100 0.097 0.000 0.854 110 G HN 0.634 nan 8.290 nan 0.000 0.572 111 I N 0.984 121.529 120.570 -0.042 0.000 2.493 111 I HA -0.110 4.059 4.170 -0.001 0.000 0.254 111 I C 2.459 178.478 176.117 -0.164 0.000 1.160 111 I CA 1.297 62.474 61.300 -0.204 0.000 1.445 111 I CB -0.665 37.216 38.000 -0.197 0.000 1.086 111 I HN 0.702 nan 8.210 nan 0.000 0.433 112 D N 1.091 121.479 120.400 -0.020 0.000 2.144 112 D HA -0.202 4.437 4.640 -0.001 0.000 0.199 112 D C 1.979 178.285 176.300 0.010 0.000 0.984 112 D CA 1.063 55.092 54.000 0.048 0.000 0.834 112 D CB -0.371 40.444 40.800 0.025 0.000 0.955 112 D HN 0.207 nan 8.370 nan 0.000 0.465 113 I N 0.382 120.952 120.570 -0.000 0.000 2.439 113 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 113 I C 2.442 178.542 176.117 -0.028 0.000 1.139 113 I CA 0.517 61.846 61.300 0.049 0.000 1.438 113 I CB -1.278 36.820 38.000 0.163 0.000 1.085 113 I HN 0.018 nan 8.210 nan 0.000 0.427 114 Y N 1.953 121.951 120.300 -0.503 0.000 2.145 114 Y HA -0.271 4.279 4.550 -0.001 0.000 0.286 114 Y C 2.744 178.430 175.900 -0.357 0.000 1.145 114 Y CA 1.997 59.563 58.100 -0.891 0.000 1.148 114 Y CB -0.746 36.868 38.460 -1.410 0.000 0.981 114 Y HN 0.254 nan 8.280 nan 0.000 0.507 115 H N -0.160 118.695 119.070 -0.357 0.000 2.321 115 H HA -0.103 4.452 4.556 -0.001 0.000 0.300 115 H C 2.128 177.304 175.328 -0.253 0.000 1.087 115 H CA 1.714 57.558 56.048 -0.341 0.000 1.319 115 H CB 0.004 29.701 29.762 -0.108 0.000 1.379 115 H HN 0.276 nan 8.280 nan 0.000 0.501 116 K N -0.429 119.959 120.400 -0.020 0.000 2.097 116 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 116 K C 2.363 178.943 176.600 -0.034 0.000 1.049 116 K CA 1.516 57.788 56.287 -0.025 0.000 0.933 116 K CB -0.122 32.374 32.500 -0.006 0.000 0.717 116 K HN 0.182 nan 8.250 nan 0.000 0.442 117 T N 0.762 115.295 114.554 -0.035 0.000 2.777 117 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 117 T C 1.746 176.436 174.700 -0.017 0.000 1.040 117 T CA 0.877 62.999 62.100 0.036 0.000 1.141 117 T CB 0.000 68.962 68.868 0.156 0.000 0.868 117 T HN -0.026 nan 8.240 nan 0.000 0.444 118 L N 0.927 122.052 121.223 -0.163 0.000 2.156 118 L HA 0.227 4.567 4.340 -0.001 0.000 0.208 118 L C 2.543 179.342 176.870 -0.119 0.000 1.095 118 L CA 1.451 56.188 54.840 -0.172 0.000 0.770 118 L CB -0.500 41.350 42.059 -0.347 0.000 0.914 118 L HN 0.201 nan 8.230 nan 0.000 0.439 119 K N -0.512 119.821 120.400 -0.113 0.000 2.103 119 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 119 K C 2.025 178.595 176.600 -0.050 0.000 1.048 119 K CA 1.540 57.780 56.287 -0.079 0.000 0.930 119 K CB -0.059 32.401 32.500 -0.067 0.000 0.716 119 K HN 0.151 nan 8.250 nan 0.000 0.444 120 L N 0.905 122.112 121.223 -0.027 0.000 2.121 120 L HA 0.004 4.343 4.340 -0.001 0.000 0.200 120 L C 1.394 178.275 176.870 0.017 0.000 1.077 120 L CA 1.565 56.404 54.840 -0.001 0.000 0.766 120 L CB -0.492 41.577 42.059 0.016 0.000 0.931 120 L HN 0.116 nan 8.230 nan 0.000 0.452 121 N N -0.532 118.194 118.700 0.043 0.000 2.459 121 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 121 N C 1.443 176.954 175.510 0.003 0.000 1.046 121 N CA 1.442 54.529 53.050 0.062 0.000 0.904 121 N CB 0.536 39.098 38.487 0.126 0.000 0.964 121 N HN 0.343 nan 8.380 nan 0.000 0.444 122 L N 0.115 121.313 121.223 -0.041 0.000 2.666 122 L HA 0.152 4.491 4.340 -0.001 0.000 0.184 122 L C 2.205 178.985 176.870 -0.149 0.000 1.092 122 L CA 0.694 55.477 54.840 -0.096 0.000 0.857 122 L CB -0.688 41.315 42.059 -0.094 0.000 1.281 122 L HN -0.165 nan 8.230 nan 0.000 0.489 123 Q N 0.126 119.852 119.800 -0.123 0.000 2.061 123 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 123 Q C 1.989 177.925 176.000 -0.108 0.000 0.984 123 Q CA 2.388 58.116 55.803 -0.126 0.000 0.846 123 Q CB -0.205 28.477 28.738 -0.093 0.000 0.902 123 Q HN 0.632 nan 8.270 nan 0.000 0.421 124 A N -0.125 122.652 122.820 -0.071 0.000 1.908 124 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 124 A C 2.210 179.768 177.584 -0.043 0.000 1.181 124 A CA 1.700 53.711 52.037 -0.044 0.000 0.627 124 A CB -0.795 18.193 19.000 -0.021 0.000 0.818 124 A HN 0.331 nan 8.150 nan 0.000 0.445 125 V N 0.167 120.046 119.914 -0.059 0.000 2.343 125 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 125 V C 2.417 178.471 176.094 -0.067 0.000 1.051 125 V CA 1.989 64.267 62.300 -0.037 0.000 1.036 125 V CB -0.669 31.137 31.823 -0.030 0.000 0.654 125 V HN 0.581 nan 8.190 nan 0.000 0.451 126 I N -0.143 120.277 120.570 -0.249 0.000 2.179 126 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 126 I C 2.574 178.662 176.117 -0.048 0.000 1.088 126 I CA 1.763 62.868 61.300 -0.325 0.000 1.357 126 I CB -0.434 37.284 38.000 -0.470 0.000 1.051 126 I HN 0.390 nan 8.210 nan 0.000 0.409 127 E N 0.234 120.404 120.200 -0.051 0.000 2.072 127 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 127 E C 2.288 178.900 176.600 0.019 0.000 0.985 127 E CA 1.092 57.487 56.400 -0.008 0.000 0.801 127 E CB -0.073 29.614 29.700 -0.021 0.000 0.750 127 E HN 0.362 nan 8.360 nan 0.000 0.452 128 M N 0.496 120.107 119.600 0.019 0.000 2.159 128 M HA -0.105 4.375 4.480 -0.001 0.000 0.263 128 M C 2.262 178.598 176.300 0.059 0.000 1.063 128 M CA 1.407 56.728 55.300 0.034 0.000 1.110 128 M CB -1.081 31.536 32.600 0.029 0.000 1.374 128 M HN 0.068 nan 8.290 nan 0.000 0.411 129 T N 0.615 115.223 114.554 0.091 0.000 2.708 129 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 129 T C 1.930 176.689 174.700 0.098 0.000 1.037 129 T CA 1.305 63.481 62.100 0.127 0.000 1.146 129 T CB -0.068 68.956 68.868 0.259 0.000 0.865 129 T HN 0.377 nan 8.240 nan 0.000 0.435 130 K N 0.990 121.448 120.400 0.097 0.000 2.057 130 K HA -0.056 4.264 4.320 -0.001 0.000 0.207 130 K C 2.380 179.001 176.600 0.034 0.000 1.049 130 K CA 1.189 57.513 56.287 0.062 0.000 0.931 130 K CB -0.078 32.456 32.500 0.057 0.000 0.714 130 K HN 0.267 nan 8.250 nan 0.000 0.440 131 K N 0.577 121.003 120.400 0.044 0.000 2.211 131 K HA -0.082 4.237 4.320 -0.001 0.000 0.203 131 K C 1.984 178.643 176.600 0.098 0.000 1.050 131 K CA 1.346 57.665 56.287 0.053 0.000 0.945 131 K CB 0.092 32.620 32.500 0.047 0.000 0.732 131 K HN 0.124 nan 8.250 nan 0.000 0.451 132 V N -1.300 118.671 119.914 0.094 0.000 3.354 132 V HA 0.010 4.130 4.120 -0.001 0.000 0.258 132 V C 2.077 178.227 176.094 0.093 0.000 1.159 132 V CA 0.589 62.975 62.300 0.144 0.000 1.125 132 V CB -0.310 31.565 31.823 0.087 0.000 0.774 132 V HN 0.130 nan 8.190 nan 0.000 0.464 133 K N 2.251 122.660 120.400 0.014 0.000 2.015 133 K HA -0.186 4.133 4.320 -0.001 0.000 0.220 133 K C 0.097 176.601 176.600 -0.159 0.000 1.055 133 K CA 2.813 59.062 56.287 -0.064 0.000 0.951 133 K CB -1.479 30.969 32.500 -0.087 0.000 0.725 133 K HN 0.510 nan 8.250 nan 0.000 0.449 134 P HA -0.196 nan 4.420 nan 0.000 0.218 134 P C 0.719 177.805 177.300 -0.355 0.000 1.146 134 P CA 1.612 64.492 63.100 -0.366 0.000 0.813 134 P CB -0.199 31.235 31.700 -0.443 0.000 0.778 135 H N -0.719 118.320 119.070 -0.052 0.000 2.448 135 H HA 0.142 4.697 4.556 -0.001 0.000 0.292 135 H C 2.235 177.550 175.328 -0.021 0.000 1.035 135 H CA 0.669 56.700 56.048 -0.028 0.000 1.349 135 H CB -0.401 29.353 29.762 -0.014 0.000 1.425 135 H HN 0.182 nan 8.280 nan 0.000 0.539 136 L N 0.135 121.400 121.223 0.070 0.000 2.156 136 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 136 L C 2.536 179.422 176.870 0.026 0.000 1.095 136 L CA 0.388 55.257 54.840 0.049 0.000 0.770 136 L CB -0.265 41.819 42.059 0.041 0.000 0.914 136 L HN 0.038 nan 8.230 nan 0.000 0.439 137 V N 0.402 120.290 119.914 -0.043 0.000 2.407 137 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 137 V C 2.733 178.827 176.094 0.001 0.000 1.055 137 V CA 1.904 64.170 62.300 -0.056 0.000 1.049 137 V CB -0.711 30.953 31.823 -0.266 0.000 0.662 137 V HN 0.479 nan 8.190 nan 0.000 0.455 138 A N 0.368 123.183 122.820 -0.008 0.000 1.929 138 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 138 A C 2.397 180.008 177.584 0.045 0.000 1.176 138 A CA 1.809 53.858 52.037 0.020 0.000 0.628 138 A CB -0.480 18.534 19.000 0.024 0.000 0.816 138 A HN 0.664 nan 8.150 nan 0.000 0.444 139 S N -1.682 114.051 115.700 0.055 0.000 2.548 139 S HA 0.102 4.572 4.470 -0.001 0.000 0.215 139 S C 0.430 175.067 174.600 0.063 0.000 0.976 139 S CA 0.473 58.708 58.200 0.058 0.000 0.908 139 S CB 0.041 63.276 63.200 0.060 0.000 0.781 139 S HN 0.358 nan 8.310 nan 0.000 0.519 140 K N 1.178 121.620 120.400 0.070 0.000 3.096 140 K HA -0.109 4.210 4.320 -0.001 0.000 0.266 140 K C 0.591 177.243 176.600 0.085 0.000 1.043 140 K CA 0.765 57.104 56.287 0.087 0.000 0.758 140 K CB -2.635 29.917 32.500 0.088 0.000 1.260 140 K HN 0.607 nan 8.250 nan 0.000 0.481 141 G N 0.073 108.918 108.800 0.075 0.000 2.546 141 G HA2 0.429 4.388 3.960 -0.001 0.000 0.239 141 G HA3 0.429 4.388 3.960 -0.001 0.000 0.239 141 G C -0.291 174.651 174.900 0.071 0.000 1.476 141 G CA -0.230 44.912 45.100 0.070 0.000 1.064 141 G HN 0.242 nan 8.290 nan 0.000 0.561 142 E N -2.067 118.168 120.200 0.059 0.000 2.449 142 E HA 0.613 4.963 4.350 -0.001 0.000 0.278 142 E C -1.070 175.554 176.600 0.040 0.000 0.992 142 E CA -0.547 55.887 56.400 0.056 0.000 0.807 142 E CB 2.646 32.391 29.700 0.075 0.000 1.350 142 E HN 0.313 nan 8.360 nan 0.000 0.462 143 I N 0.997 121.593 120.570 0.042 0.000 2.582 143 I HA 0.489 4.658 4.170 -0.001 0.000 0.292 143 I C -1.218 174.930 176.117 0.052 0.000 1.066 143 I CA -1.104 60.221 61.300 0.042 0.000 1.053 143 I CB 2.011 40.039 38.000 0.046 0.000 1.241 143 I HN 0.147 nan 8.210 nan 0.000 0.421 144 V N 5.332 125.283 119.914 0.061 0.000 2.447 144 V HA 0.387 4.507 4.120 -0.001 0.000 0.292 144 V C -0.394 175.746 176.094 0.077 0.000 1.021 144 V CA -0.816 61.530 62.300 0.076 0.000 0.850 144 V CB 1.525 33.411 31.823 0.106 0.000 1.005 144 V HN 0.640 nan 8.190 nan 0.000 0.426 145 N N 2.482 121.228 118.700 0.077 0.000 2.495 145 N HA 0.608 5.347 4.740 -0.001 0.000 0.280 145 N C -0.675 174.881 175.510 0.077 0.000 1.168 145 N CA -0.387 52.712 53.050 0.081 0.000 0.978 145 N CB 2.405 40.948 38.487 0.093 0.000 1.191 145 N HN 0.382 nan 8.380 nan 0.000 0.497 146 V N 0.759 120.719 119.914 0.077 0.000 2.350 146 V HA 0.269 4.389 4.120 -0.001 0.000 0.285 146 V C 0.707 176.842 176.094 0.067 0.000 1.014 146 V CA -0.386 61.959 62.300 0.075 0.000 0.831 146 V CB 0.945 32.820 31.823 0.086 0.000 1.000 146 V HN 0.691 nan 8.190 nan 0.000 0.433 147 S N 3.463 119.192 115.700 0.048 0.000 3.574 147 S HA 0.761 5.230 4.470 -0.001 0.000 0.212 147 S C 0.194 174.799 174.600 0.008 0.000 1.056 147 S CA 0.314 58.527 58.200 0.022 0.000 1.501 147 S CB 1.399 64.607 63.200 0.014 0.000 0.931 147 S HN 0.904 nan 8.310 nan 0.000 0.630 148 S N -1.197 114.491 115.700 -0.021 0.000 2.614 148 S HA 0.239 4.709 4.470 -0.001 0.000 0.280 148 S C 0.362 174.947 174.600 -0.025 0.000 1.111 148 S CA -0.140 58.045 58.200 -0.024 0.000 0.847 148 S CB 0.209 63.381 63.200 -0.047 0.000 1.079 148 S HN 0.770 nan 8.310 nan 0.000 0.452 149 I N 1.640 122.207 120.570 -0.005 0.000 2.916 149 I HA 0.120 4.289 4.170 -0.001 0.000 0.267 149 I C 1.331 177.451 176.117 0.005 0.000 1.263 149 I CA 0.825 62.127 61.300 0.003 0.000 1.471 149 I CB -0.355 37.653 38.000 0.013 0.000 1.089 149 I HN 0.380 nan 8.210 nan 0.000 0.468 150 V N 1.989 121.903 119.914 -0.001 0.000 3.078 150 V HA -0.134 3.986 4.120 -0.001 0.000 0.265 150 V C 2.955 179.031 176.094 -0.030 0.000 1.122 150 V CA 1.509 63.814 62.300 0.009 0.000 1.141 150 V CB -0.747 31.102 31.823 0.044 0.000 0.735 150 V HN 0.637 nan 8.190 nan 0.000 0.498 151 A N -0.525 122.263 122.820 -0.053 0.000 2.015 151 A HA 0.387 4.707 4.320 -0.001 0.000 0.219 151 A C 1.308 178.887 177.584 -0.008 0.000 1.163 151 A CA 1.561 53.572 52.037 -0.043 0.000 0.646 151 A CB -0.262 18.713 19.000 -0.040 0.000 0.806 151 A HN 0.906 nan 8.150 nan 0.000 0.448 152 G N -2.374 106.426 108.800 0.001 0.000 2.359 152 G HA2 0.303 4.263 3.960 -0.001 0.000 0.293 152 G HA3 0.303 4.263 3.960 -0.001 0.000 0.293 152 G C -2.390 172.517 174.900 0.011 0.000 1.300 152 G CA 0.018 45.124 45.100 0.011 0.000 0.888 152 G HN -0.019 nan 8.290 nan 0.000 0.541 153 P HA 0.079 nan 4.420 nan 0.000 0.241 153 P C 0.454 177.765 177.300 0.018 0.000 1.191 153 P CA 0.532 63.641 63.100 0.015 0.000 0.771 153 P CB 0.375 32.083 31.700 0.013 0.000 0.929 154 Q N 0.251 120.064 119.800 0.021 0.000 2.306 154 Q HA 0.490 4.830 4.340 -0.001 0.000 0.241 154 Q C 0.273 176.291 176.000 0.029 0.000 0.948 154 Q CA -0.564 55.254 55.803 0.026 0.000 0.886 154 Q CB 0.745 29.501 28.738 0.030 0.000 1.227 154 Q HN 0.085 nan 8.270 nan 0.000 0.457 155 A N 2.035 124.873 122.820 0.030 0.000 2.386 155 A HA 0.160 4.479 4.320 -0.001 0.000 0.248 155 A C -0.449 177.161 177.584 0.043 0.000 1.082 155 A CA -0.205 51.851 52.037 0.032 0.000 0.789 155 A CB 0.432 19.448 19.000 0.026 0.000 1.025 155 A HN 0.585 nan 8.150 nan 0.000 0.490 156 Q N 1.394 121.222 119.800 0.047 0.000 2.932 156 Q HA 0.225 4.565 4.340 -0.001 0.000 0.248 156 Q C -2.183 173.852 176.000 0.057 0.000 0.982 156 Q CA -1.419 54.428 55.803 0.072 0.000 0.730 156 Q CB 1.419 30.216 28.738 0.098 0.000 1.249 156 Q HN 0.668 nan 8.270 nan 0.000 0.476 157 P HA -0.085 nan 4.420 nan 0.000 0.234 157 P C 0.004 177.303 177.300 -0.003 0.000 1.167 157 P CA 0.792 63.898 63.100 0.010 0.000 0.763 157 P CB 0.794 32.501 31.700 0.012 0.000 0.835 158 D N -0.468 119.965 120.400 0.055 0.000 2.527 158 D HA 0.063 4.702 4.640 -0.001 0.000 0.249 158 D C 0.282 176.567 176.300 -0.024 0.000 1.029 158 D CA 0.730 54.764 54.000 0.056 0.000 0.951 158 D CB -0.412 40.510 40.800 0.203 0.000 1.093 158 D HN 0.129 nan 8.370 nan 0.000 0.464 159 F N 1.623 121.576 119.950 0.006 0.000 2.387 159 F HA 0.212 4.739 4.527 -0.001 0.000 0.332 159 F C 1.097 176.920 175.800 0.039 0.000 1.174 159 F CA -0.417 57.601 58.000 0.029 0.000 1.257 159 F CB 0.385 39.450 39.000 0.108 0.000 1.569 159 F HN -0.202 nan 8.300 nan 0.000 0.554 160 L N 0.647 121.830 121.223 -0.067 0.000 1.989 160 L HA -0.269 4.070 4.340 -0.001 0.000 0.211 160 L C 2.060 178.940 176.870 0.018 0.000 1.071 160 L CA 1.987 56.763 54.840 -0.107 0.000 0.749 160 L CB -0.988 40.880 42.059 -0.319 0.000 0.890 160 L HN 0.378 nan 8.230 nan 0.000 0.431 161 Y N -2.170 118.232 120.300 0.169 0.000 2.224 161 Y HA -0.285 4.264 4.550 -0.001 0.000 0.289 161 Y C 2.515 178.536 175.900 0.202 0.000 1.146 161 Y CA 0.948 59.162 58.100 0.190 0.000 1.182 161 Y CB -1.299 37.273 38.460 0.188 0.000 0.983 161 Y HN 0.197 nan 8.280 nan 0.000 0.524 162 Y N 0.537 121.003 120.300 0.278 0.000 2.200 162 Y HA -0.129 4.420 4.550 -0.001 0.000 0.290 162 Y C 2.406 178.412 175.900 0.176 0.000 1.137 162 Y CA 0.980 59.217 58.100 0.228 0.000 1.163 162 Y CB -0.738 37.887 38.460 0.275 0.000 0.988 162 Y HN 0.027 nan 8.280 nan 0.000 0.518 163 A N 1.153 124.026 122.820 0.088 0.000 1.877 163 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 163 A C 2.297 179.867 177.584 -0.023 0.000 1.186 163 A CA 2.086 54.104 52.037 -0.031 0.000 0.620 163 A CB -1.430 17.611 19.000 0.069 0.000 0.822 163 A HN 0.708 nan 8.150 nan 0.000 0.443 164 I N -3.162 117.449 120.570 0.068 0.000 2.546 164 I HA 0.048 4.217 4.170 -0.001 0.000 0.255 164 I C 2.327 178.476 176.117 0.054 0.000 1.163 164 I CA 1.235 62.584 61.300 0.081 0.000 1.457 164 I CB -0.497 37.596 38.000 0.157 0.000 1.092 164 I HN 0.175 nan 8.210 nan 0.000 0.434 165 A N 2.004 124.850 122.820 0.043 0.000 1.933 165 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 165 A C 2.306 179.867 177.584 -0.039 0.000 1.175 165 A CA 1.375 53.415 52.037 0.005 0.000 0.628 165 A CB -0.398 18.612 19.000 0.016 0.000 0.814 165 A HN 0.323 nan 8.150 nan 0.000 0.444 166 K N -0.121 120.210 120.400 -0.114 0.000 2.155 166 K HA 0.073 4.393 4.320 -0.001 0.000 0.203 166 K C 2.200 178.771 176.600 -0.048 0.000 1.052 166 K CA 1.171 57.385 56.287 -0.121 0.000 0.948 166 K CB -0.689 31.660 32.500 -0.252 0.000 0.728 166 K HN 0.444 nan 8.250 nan 0.000 0.448 167 A N 1.470 124.272 122.820 -0.029 0.000 1.898 167 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 167 A C 2.395 179.995 177.584 0.027 0.000 1.181 167 A CA 1.872 53.911 52.037 0.004 0.000 0.620 167 A CB -0.509 18.500 19.000 0.015 0.000 0.819 167 A HN 0.269 nan 8.150 nan 0.000 0.442 168 A N -0.408 122.432 122.820 0.033 0.000 1.930 168 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 168 A C 2.157 179.786 177.584 0.076 0.000 1.175 168 A CA 1.336 53.405 52.037 0.053 0.000 0.627 168 A CB -0.547 18.479 19.000 0.043 0.000 0.815 168 A HN 0.513 nan 8.150 nan 0.000 0.443 169 L N -0.376 120.878 121.223 0.051 0.000 2.042 169 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 169 L C 1.771 178.710 176.870 0.116 0.000 1.076 169 L CA 2.261 57.151 54.840 0.083 0.000 0.749 169 L CB -0.589 41.493 42.059 0.037 0.000 0.893 169 L HN 0.349 nan 8.230 nan 0.000 0.432 170 D N -0.617 119.823 120.400 0.067 0.000 2.117 170 D HA -0.248 4.391 4.640 -0.001 0.000 0.197 170 D C 2.074 178.409 176.300 0.058 0.000 0.987 170 D CA 1.146 55.178 54.000 0.053 0.000 0.829 170 D CB -0.034 40.783 40.800 0.028 0.000 0.961 170 D HN 0.318 nan 8.370 nan 0.000 0.460 171 Q N -0.678 119.165 119.800 0.071 0.000 2.230 171 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 171 Q C 1.830 177.880 176.000 0.084 0.000 0.963 171 Q CA 0.920 56.760 55.803 0.062 0.000 0.866 171 Q CB -0.430 28.345 28.738 0.062 0.000 0.931 171 Q HN 0.382 nan 8.270 nan 0.000 0.452 172 Y N -0.071 120.234 120.300 0.009 0.000 2.263 172 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 172 Y C 1.984 177.891 175.900 0.011 0.000 1.130 172 Y CA 1.944 60.051 58.100 0.012 0.000 1.179 172 Y CB -0.294 38.175 38.460 0.014 0.000 0.998 172 Y HN 0.116 nan 8.280 nan 0.000 0.532 173 T N 0.472 115.060 114.554 0.056 0.000 2.708 173 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 173 T C 1.961 176.616 174.700 -0.075 0.000 1.037 173 T CA 1.708 63.800 62.100 -0.013 0.000 1.146 173 T CB -0.151 68.742 68.868 0.041 0.000 0.865 173 T HN 0.302 nan 8.240 nan 0.000 0.435 174 R N 0.771 121.242 120.500 -0.049 0.000 2.073 174 R HA -0.028 4.311 4.340 -0.001 0.000 0.234 174 R C 2.903 179.150 176.300 -0.090 0.000 1.134 174 R CA 1.561 57.626 56.100 -0.059 0.000 0.952 174 R CB -0.350 29.930 30.300 -0.034 0.000 0.850 174 R HN 0.260 nan 8.270 nan 0.000 0.433 175 S N -0.041 115.594 115.700 -0.109 0.000 2.368 175 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 175 S C 2.078 176.569 174.600 -0.183 0.000 1.029 175 S CA 1.820 59.945 58.200 -0.126 0.000 0.988 175 S CB -0.243 62.897 63.200 -0.100 0.000 0.838 175 S HN 0.566 nan 8.310 nan 0.000 0.462 176 T N 0.744 115.110 114.554 -0.314 0.000 2.951 176 T HA 0.186 4.535 4.350 -0.001 0.000 0.268 176 T C 1.889 176.502 174.700 -0.144 0.000 1.073 176 T CA 0.860 62.785 62.100 -0.291 0.000 1.134 176 T CB -0.394 68.186 68.868 -0.480 0.000 0.884 176 T HN 0.317 nan 8.240 nan 0.000 0.479 177 A N 2.013 124.756 122.820 -0.128 0.000 1.902 177 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 177 A C 2.350 179.886 177.584 -0.080 0.000 1.181 177 A CA 1.233 53.219 52.037 -0.085 0.000 0.623 177 A CB -0.620 18.330 19.000 -0.083 0.000 0.818 177 A HN 0.474 nan 8.150 nan 0.000 0.443 178 I N 0.083 120.600 120.570 -0.088 0.000 2.286 178 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 178 I C 2.124 178.191 176.117 -0.083 0.000 1.104 178 I CA 1.898 63.147 61.300 -0.085 0.000 1.397 178 I CB -1.410 36.543 38.000 -0.078 0.000 1.072 178 I HN 0.395 nan 8.210 nan 0.000 0.417 179 D N 1.133 121.492 120.400 -0.068 0.000 2.097 179 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 179 D C 2.168 178.458 176.300 -0.017 0.000 0.989 179 D CA 1.199 55.173 54.000 -0.043 0.000 0.827 179 D CB -0.005 40.788 40.800 -0.013 0.000 0.966 179 D HN 0.269 nan 8.370 nan 0.000 0.456 180 L N -0.157 121.096 121.223 0.049 0.000 2.554 180 L HA 0.217 4.557 4.340 -0.001 0.000 0.226 180 L C 2.362 179.279 176.870 0.078 0.000 1.137 180 L CA 0.401 55.363 54.840 0.203 0.000 0.863 180 L CB -0.321 41.846 42.059 0.180 0.000 0.985 180 L HN 0.046 nan 8.230 nan 0.000 0.451 181 A N 1.873 124.667 122.820 -0.043 0.000 1.978 181 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 181 A C 2.366 179.881 177.584 -0.114 0.000 1.170 181 A CA 1.954 53.952 52.037 -0.065 0.000 0.636 181 A CB -0.371 18.575 19.000 -0.090 0.000 0.810 181 A HN 0.572 nan 8.150 nan 0.000 0.448 182 K N -1.455 118.779 120.400 -0.278 0.000 2.209 182 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 182 K C 0.791 177.160 176.600 -0.384 0.000 1.048 182 K CA 1.590 57.637 56.287 -0.400 0.000 0.940 182 K CB -0.454 31.670 32.500 -0.626 0.000 0.729 182 K HN 0.365 nan 8.250 nan 0.000 0.451 183 F N 0.862 120.813 119.950 0.002 0.000 2.732 183 F HA 0.330 4.856 4.527 -0.002 0.000 0.303 183 F C 1.450 177.262 175.800 0.020 0.000 1.110 183 F CA 0.101 58.106 58.000 0.007 0.000 1.355 183 F CB 0.412 39.412 39.000 -0.000 0.000 1.081 183 F HN 0.330 nan 8.300 nan 0.000 0.565 184 G N 0.812 109.692 108.800 0.133 0.000 2.159 184 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.256 184 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.256 184 G C 0.296 175.270 174.900 0.124 0.000 0.977 184 G CA -0.053 45.120 45.100 0.122 0.000 0.652 184 G HN 0.331 nan 8.290 nan 0.000 0.531 185 I N 0.321 120.969 120.570 0.130 0.000 2.532 185 I HA 0.480 4.649 4.170 -0.001 0.000 0.292 185 I C 0.848 176.998 176.117 0.055 0.000 1.014 185 I CA -0.591 60.771 61.300 0.103 0.000 1.340 185 I CB 1.087 39.160 38.000 0.122 0.000 1.422 185 I HN -0.025 nan 8.210 nan 0.000 0.528 186 R N 4.535 125.059 120.500 0.040 0.000 2.409 186 R HA 0.571 4.911 4.340 -0.001 0.000 0.313 186 R C -1.454 174.848 176.300 0.004 0.000 0.953 186 R CA -0.706 55.393 56.100 -0.002 0.000 0.849 186 R CB 2.129 32.421 30.300 -0.014 0.000 1.171 186 R HN 0.328 nan 8.270 nan 0.000 0.458 187 V N 4.122 124.027 119.914 -0.015 0.000 2.398 187 V HA 0.408 4.527 4.120 -0.001 0.000 0.286 187 V C -0.067 176.019 176.094 -0.013 0.000 1.026 187 V CA -0.657 61.639 62.300 -0.008 0.000 0.868 187 V CB 1.396 33.204 31.823 -0.026 0.000 0.982 187 V HN 0.752 nan 8.190 nan 0.000 0.443 188 N N 1.944 120.651 118.700 0.011 0.000 3.102 188 N HA 0.684 5.424 4.740 -0.001 0.000 0.299 188 N C -0.954 174.580 175.510 0.040 0.000 1.482 188 N CA -0.449 52.611 53.050 0.016 0.000 0.785 188 N CB 2.277 40.775 38.487 0.018 0.000 1.680 188 N HN 0.640 nan 8.380 nan 0.000 0.594 189 S N -0.688 115.040 115.700 0.046 0.000 2.611 189 S HA 0.600 5.069 4.470 -0.001 0.000 0.268 189 S C -2.069 172.567 174.600 0.060 0.000 1.156 189 S CA -0.558 57.675 58.200 0.056 0.000 0.817 189 S CB 1.196 64.426 63.200 0.050 0.000 1.122 189 S HN 0.272 nan 8.310 nan 0.000 0.466 190 V N 1.754 121.704 119.914 0.060 0.000 2.709 190 V HA 0.808 4.927 4.120 -0.001 0.000 0.308 190 V C -1.113 175.006 176.094 0.042 0.000 1.062 190 V CA -0.231 62.102 62.300 0.056 0.000 0.901 190 V CB 2.156 34.019 31.823 0.065 0.000 1.003 190 V HN 0.870 nan 8.190 nan 0.000 0.425 191 S N 8.323 124.041 115.700 0.031 0.000 2.516 191 S HA 0.532 5.001 4.470 -0.001 0.000 0.268 191 S C -2.737 171.871 174.600 0.013 0.000 1.251 191 S CA -0.929 57.282 58.200 0.019 0.000 1.153 191 S CB 1.279 64.487 63.200 0.012 0.000 1.009 191 S HN 0.716 nan 8.310 nan 0.000 0.479 192 P HA 0.351 nan 4.420 nan 0.000 0.274 192 P C 0.568 177.864 177.300 -0.007 0.000 1.237 192 P CA -0.174 62.927 63.100 0.003 0.000 0.793 192 P CB 0.661 32.361 31.700 -0.000 0.000 0.977 193 G N 0.551 109.348 108.800 -0.006 0.000 2.849 193 G HA2 0.408 4.367 3.960 -0.001 0.000 0.174 193 G HA3 0.408 4.367 3.960 -0.001 0.000 0.174 193 G C -0.432 174.463 174.900 -0.009 0.000 1.370 193 G CA -0.756 44.343 45.100 -0.001 0.000 1.040 193 G HN 0.509 nan 8.290 nan 0.000 0.582 194 M N 0.794 120.402 119.600 0.012 0.000 2.252 194 M HA 0.389 4.868 4.480 -0.001 0.000 0.348 194 M C -1.228 175.082 176.300 0.015 0.000 1.334 194 M CA 0.229 55.549 55.300 0.034 0.000 1.071 194 M CB 0.309 32.937 32.600 0.047 0.000 1.763 194 M HN 0.072 nan 8.290 nan 0.000 0.452 195 V N 5.289 125.211 119.914 0.015 0.000 2.760 195 V HA 0.283 4.403 4.120 -0.001 0.000 0.309 195 V C -0.705 175.382 176.094 -0.012 0.000 1.077 195 V CA -0.888 61.404 62.300 -0.014 0.000 0.910 195 V CB 2.185 33.999 31.823 -0.014 0.000 1.008 195 V HN 0.786 nan 8.190 nan 0.000 0.424 196 E N 3.312 123.407 120.200 -0.176 0.000 2.104 196 E HA 0.443 4.792 4.350 -0.001 0.000 0.278 196 E C 0.199 176.761 176.600 -0.064 0.000 1.127 196 E CA 0.010 56.219 56.400 -0.319 0.000 0.897 196 E CB 0.948 30.223 29.700 -0.708 0.000 1.043 196 E HN 0.924 nan 8.360 nan 0.000 0.410 197 T N -1.384 113.235 114.554 0.109 0.000 2.589 197 T HA 0.402 4.751 4.350 -0.001 0.000 0.261 197 T C 1.012 175.819 174.700 0.178 0.000 0.936 197 T CA -0.191 61.981 62.100 0.121 0.000 1.202 197 T CB 0.739 69.689 68.868 0.137 0.000 1.576 197 T HN 0.245 nan 8.240 nan 0.000 0.464 198 G N -0.790 108.103 108.800 0.156 0.000 3.088 198 G HA2 0.241 4.200 3.960 -0.001 0.000 0.217 198 G HA3 0.241 4.200 3.960 -0.001 0.000 0.217 198 G C 0.849 175.819 174.900 0.116 0.000 1.159 198 G CA -0.229 44.942 45.100 0.118 0.000 0.760 198 G HN 0.493 nan 8.290 nan 0.000 0.550 199 F N 2.974 122.943 119.950 0.032 0.000 2.043 199 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 199 F C 3.064 178.824 175.800 -0.066 0.000 1.121 199 F CA 2.591 60.580 58.000 -0.017 0.000 1.199 199 F CB -0.363 38.640 39.000 0.004 0.000 0.968 199 F HN 0.221 nan 8.300 nan 0.000 0.478 200 T N -2.195 112.493 114.554 0.224 0.000 2.833 200 T HA -0.218 4.132 4.350 -0.001 0.000 0.269 200 T C 1.702 176.359 174.700 -0.071 0.000 1.054 200 T CA 1.523 63.636 62.100 0.022 0.000 1.135 200 T CB -0.937 67.927 68.868 -0.007 0.000 0.869 200 T HN 0.396 nan 8.240 nan 0.000 0.466 201 N N 2.039 120.726 118.700 -0.021 0.000 2.106 201 N HA 0.033 4.772 4.740 -0.001 0.000 0.188 201 N C 2.166 177.625 175.510 -0.086 0.000 1.029 201 N CA 1.385 54.412 53.050 -0.037 0.000 0.848 201 N CB -0.668 37.822 38.487 0.004 0.000 1.007 201 N HN 0.468 nan 8.380 nan 0.000 0.423 202 A N 0.455 123.198 122.820 -0.128 0.000 1.978 202 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 202 A C 2.158 179.622 177.584 -0.200 0.000 1.170 202 A CA 1.411 53.346 52.037 -0.170 0.000 0.636 202 A CB -0.637 18.220 19.000 -0.239 0.000 0.810 202 A HN 0.448 nan 8.150 nan 0.000 0.448 203 M N -1.842 117.603 119.600 -0.259 0.000 2.460 203 M HA 0.049 4.528 4.480 -0.001 0.000 0.263 203 M C 1.532 177.758 176.300 -0.123 0.000 1.071 203 M CA 1.147 56.307 55.300 -0.233 0.000 1.096 203 M CB 0.001 32.412 32.600 -0.314 0.000 1.408 203 M HN 0.688 nan 8.290 nan 0.000 0.463 204 G N 0.048 108.786 108.800 -0.104 0.000 2.192 204 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.193 204 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.193 204 G C 0.159 175.022 174.900 -0.062 0.000 0.999 204 G CA -0.506 44.555 45.100 -0.065 0.000 0.659 204 G HN 0.324 nan 8.290 nan 0.000 0.503 205 M N 1.795 121.343 119.600 -0.086 0.000 2.219 205 M HA 0.303 4.782 4.480 -0.001 0.000 0.353 205 M C -1.992 174.272 176.300 -0.061 0.000 1.304 205 M CA -1.187 54.060 55.300 -0.089 0.000 1.115 205 M CB 0.458 32.975 32.600 -0.138 0.000 1.664 205 M HN -0.046 nan 8.290 nan 0.000 0.459 206 P HA 0.054 nan 4.420 nan 0.000 0.272 206 P C -0.363 176.923 177.300 -0.024 0.000 1.230 206 P CA -0.123 62.960 63.100 -0.028 0.000 0.788 206 P CB 0.603 32.290 31.700 -0.022 0.000 0.949 207 D N 0.044 120.443 120.400 -0.001 0.000 2.149 207 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 207 D C 1.806 178.116 176.300 0.016 0.000 0.990 207 D CA 1.534 55.546 54.000 0.020 0.000 0.839 207 D CB -0.089 40.734 40.800 0.038 0.000 0.948 207 D HN 0.481 nan 8.370 nan 0.000 0.460 208 Q N -0.119 119.688 119.800 0.011 0.000 2.050 208 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 208 Q C 2.259 178.258 176.000 -0.000 0.000 0.980 208 Q CA 1.386 57.198 55.803 0.015 0.000 0.840 208 Q CB -0.162 28.584 28.738 0.013 0.000 0.898 208 Q HN 0.269 nan 8.270 nan 0.000 0.424 209 A N 0.703 123.509 122.820 -0.023 0.000 1.877 209 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 209 A C 2.309 179.850 177.584 -0.071 0.000 1.186 209 A CA 1.733 53.745 52.037 -0.041 0.000 0.620 209 A CB -0.616 18.346 19.000 -0.063 0.000 0.822 209 A HN 0.258 nan 8.150 nan 0.000 0.443 210 S N -0.599 115.025 115.700 -0.126 0.000 2.359 210 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 210 S C 2.159 176.473 174.600 -0.477 0.000 1.035 210 S CA 1.774 59.785 58.200 -0.316 0.000 1.018 210 S CB -0.357 62.684 63.200 -0.264 0.000 0.876 210 S HN 0.661 nan 8.310 nan 0.000 0.448 211 Q N 1.681 121.409 119.800 -0.120 0.000 2.170 211 Q HA -0.044 4.295 4.340 -0.001 0.000 0.203 211 Q C 1.947 178.001 176.000 0.091 0.000 0.976 211 Q CA 1.645 57.518 55.803 0.117 0.000 0.858 211 Q CB -0.290 28.540 28.738 0.154 0.000 0.907 211 Q HN 0.539 nan 8.270 nan 0.000 0.433 212 K N -1.144 119.284 120.400 0.047 0.000 2.097 212 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 212 K C 1.861 178.534 176.600 0.123 0.000 1.050 212 K CA 1.137 57.475 56.287 0.086 0.000 0.938 212 K CB -0.317 32.219 32.500 0.059 0.000 0.718 212 K HN 0.288 nan 8.250 nan 0.000 0.442 213 F N 1.004 120.884 119.950 -0.117 0.000 2.113 213 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 213 F C 1.503 177.326 175.800 0.038 0.000 1.103 213 F CA 1.289 59.221 58.000 -0.115 0.000 1.248 213 F CB -0.573 38.273 39.000 -0.256 0.000 0.999 213 F HN -0.005 nan 8.300 nan 0.000 0.475 214 Y N 1.070 121.314 120.300 -0.093 0.000 2.097 214 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 214 Y C 2.551 178.386 175.900 -0.108 0.000 1.152 214 Y CA 1.574 59.562 58.100 -0.186 0.000 1.136 214 Y CB -1.697 36.745 38.460 -0.030 0.000 0.975 214 Y HN 0.121 nan 8.280 nan 0.000 0.498 215 N N -0.453 118.349 118.700 0.170 0.000 2.104 215 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 215 N C 1.885 177.467 175.510 0.120 0.000 1.024 215 N CA 1.447 54.572 53.050 0.124 0.000 0.853 215 N CB -1.000 37.564 38.487 0.128 0.000 1.008 215 N HN 0.336 nan 8.380 nan 0.000 0.424 216 F N 1.714 121.653 119.950 -0.019 0.000 2.102 216 F HA -0.070 4.456 4.527 -0.001 0.000 0.298 216 F C 2.325 178.083 175.800 -0.070 0.000 1.105 216 F CA 1.164 59.138 58.000 -0.044 0.000 1.239 216 F CB -0.108 38.822 39.000 -0.116 0.000 0.991 216 F HN -0.098 nan 8.300 nan 0.000 0.474 217 M N 0.168 119.826 119.600 0.097 0.000 2.086 217 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 217 M C 2.528 178.818 176.300 -0.016 0.000 1.067 217 M CA 1.730 57.019 55.300 -0.018 0.000 1.116 217 M CB -1.828 30.606 32.600 -0.276 0.000 1.348 217 M HN 0.312 nan 8.290 nan 0.000 0.407 218 A N 0.265 123.074 122.820 -0.019 0.000 1.969 218 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 218 A C 2.259 179.830 177.584 -0.021 0.000 1.169 218 A CA 1.974 54.001 52.037 -0.016 0.000 0.635 218 A CB -0.695 18.301 19.000 -0.008 0.000 0.810 218 A HN 0.619 nan 8.150 nan 0.000 0.445 219 S N -1.368 114.326 115.700 -0.010 0.000 2.558 219 S HA 0.103 4.572 4.470 -0.001 0.000 0.217 219 S C 0.133 174.632 174.600 -0.169 0.000 0.975 219 S CA -0.167 57.994 58.200 -0.064 0.000 0.912 219 S CB -0.332 62.835 63.200 -0.056 0.000 0.776 219 S HN 0.544 nan 8.310 nan 0.000 0.526 220 H N 2.010 120.930 119.070 -0.249 0.000 2.587 220 H HA 0.400 4.955 4.556 -0.001 0.000 0.325 220 H C 1.015 176.265 175.328 -0.130 0.000 1.012 220 H CA -0.745 55.158 56.048 -0.242 0.000 1.213 220 H CB 1.604 31.140 29.762 -0.377 0.000 1.431 220 H HN 0.300 nan 8.280 nan 0.000 0.492 221 K N 2.828 123.196 120.400 -0.054 0.000 2.211 221 K HA -0.162 4.157 4.320 -0.001 0.000 0.204 221 K C 1.176 177.772 176.600 -0.007 0.000 1.047 221 K CA 1.607 57.873 56.287 -0.035 0.000 0.935 221 K CB 0.281 32.749 32.500 -0.053 0.000 0.728 221 K HN 0.609 nan 8.250 nan 0.000 0.452 222 E N 0.821 121.028 120.200 0.012 0.000 2.418 222 E HA -0.103 4.246 4.350 -0.001 0.000 0.197 222 E C 1.268 177.890 176.600 0.036 0.000 1.026 222 E CA 0.850 57.260 56.400 0.016 0.000 0.862 222 E CB -0.265 29.439 29.700 0.006 0.000 0.799 222 E HN 0.446 nan 8.360 nan 0.000 0.518 223 C N 0.635 119.968 119.300 0.055 0.000 2.587 223 C HA 0.365 4.824 4.460 -0.001 0.000 0.287 223 C C 1.341 176.348 174.990 0.028 0.000 1.374 223 C CA -0.076 58.978 59.018 0.061 0.000 1.770 223 C CB 0.140 27.937 27.740 0.095 0.000 2.137 223 C HN 0.276 nan 8.230 nan 0.000 0.550 224 I N 0.829 121.405 120.570 0.011 0.000 2.583 224 I HA 0.216 4.385 4.170 -0.001 0.000 0.276 224 I C -2.070 174.036 176.117 -0.018 0.000 1.089 224 I CA -1.367 59.928 61.300 -0.009 0.000 1.103 224 I CB 1.694 39.682 38.000 -0.020 0.000 1.209 224 I HN -0.018 nan 8.210 nan 0.000 0.484 225 P HA -0.187 nan 4.420 nan 0.000 0.216 225 P C 1.739 179.018 177.300 -0.036 0.000 1.154 225 P CA 1.471 64.555 63.100 -0.027 0.000 0.865 225 P CB 0.453 32.139 31.700 -0.023 0.000 0.789 226 I N -1.863 118.683 120.570 -0.040 0.000 2.700 226 I HA -0.100 4.069 4.170 -0.001 0.000 0.261 226 I C 1.073 177.162 176.117 -0.047 0.000 1.219 226 I CA 1.163 62.433 61.300 -0.050 0.000 1.463 226 I CB -0.680 37.281 38.000 -0.066 0.000 1.092 226 I HN 0.127 nan 8.210 nan 0.000 0.452 227 G N 1.016 109.791 108.800 -0.041 0.000 2.147 227 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.244 227 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.244 227 G C 0.101 174.981 174.900 -0.033 0.000 1.005 227 G CA 0.151 45.227 45.100 -0.040 0.000 0.713 227 G HN 0.919 nan 8.290 nan 0.000 0.515 228 A N -1.252 121.550 122.820 -0.030 0.000 2.566 228 A HA 1.013 5.333 4.320 -0.001 0.000 0.297 228 A C 0.125 177.700 177.584 -0.015 0.000 1.059 228 A CA 0.439 52.465 52.037 -0.017 0.000 0.691 228 A CB 0.922 19.919 19.000 -0.005 0.000 1.282 228 A HN 2.103 nan 8.150 nan 0.000 0.401 229 A N 0.904 123.712 122.820 -0.021 0.000 2.445 229 A HA 0.586 4.905 4.320 -0.001 0.000 0.242 229 A C 0.916 178.498 177.584 -0.003 0.000 1.075 229 A CA 0.426 52.436 52.037 -0.045 0.000 0.777 229 A CB -0.022 18.907 19.000 -0.117 0.000 1.013 229 A HN 2.134 nan 8.150 nan 0.000 0.493 230 G N 1.052 109.857 108.800 0.009 0.000 2.491 230 G HA2 0.459 4.419 3.960 -0.001 0.000 0.242 230 G HA3 0.459 4.419 3.960 -0.001 0.000 0.242 230 G C -0.149 174.764 174.900 0.022 0.000 1.266 230 G CA -0.362 44.806 45.100 0.113 0.000 0.844 230 G HN 0.770 nan 8.290 nan 0.000 0.571 231 K N 2.358 122.762 120.400 0.006 0.000 2.328 231 K HA 0.309 4.628 4.320 -0.001 0.000 0.246 231 K C -1.847 174.636 176.600 -0.194 0.000 0.955 231 K CA -1.824 54.310 56.287 -0.255 0.000 0.817 231 K CB 2.747 34.920 32.500 -0.546 0.000 1.208 231 K HN 0.075 nan 8.250 nan 0.000 0.432 232 P HA -0.215 nan 4.420 nan 0.000 0.216 232 P C 0.341 177.595 177.300 -0.077 0.000 1.157 232 P CA 1.468 64.524 63.100 -0.073 0.000 0.880 232 P CB 0.296 31.962 31.700 -0.057 0.000 0.791 233 E N -1.804 118.309 120.200 -0.146 0.000 2.160 233 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 233 E C 1.867 178.445 176.600 -0.036 0.000 0.991 233 E CA 1.179 57.511 56.400 -0.113 0.000 0.810 233 E CB -0.941 28.667 29.700 -0.153 0.000 0.742 233 E HN 0.543 nan 8.360 nan 0.000 0.466 234 H N -0.752 118.298 119.070 -0.033 0.000 2.387 234 H HA -0.075 4.480 4.556 -0.002 0.000 0.299 234 H C 1.419 176.733 175.328 -0.023 0.000 1.090 234 H CA 0.731 56.760 56.048 -0.033 0.000 1.332 234 H CB 0.208 29.947 29.762 -0.038 0.000 1.386 234 H HN 0.106 nan 8.280 nan 0.000 0.516 235 I N 0.358 120.989 120.570 0.102 0.000 2.480 235 I HA -0.052 4.117 4.170 -0.001 0.000 0.251 235 I C 2.658 178.802 176.117 0.045 0.000 1.124 235 I CA 0.740 62.078 61.300 0.064 0.000 1.444 235 I CB -1.273 36.758 38.000 0.051 0.000 1.098 235 I HN 0.215 nan 8.210 nan 0.000 0.428 236 A N 1.478 124.310 122.820 0.020 0.000 1.908 236 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 236 A C 2.118 179.681 177.584 -0.034 0.000 1.181 236 A CA 2.168 54.194 52.037 -0.017 0.000 0.627 236 A CB -1.227 17.747 19.000 -0.042 0.000 0.818 236 A HN 0.518 nan 8.150 nan 0.000 0.445 237 N N -0.310 118.388 118.700 -0.003 0.000 2.149 237 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 237 N C 1.554 177.102 175.510 0.063 0.000 1.019 237 N CA 1.514 54.572 53.050 0.014 0.000 0.857 237 N CB -0.339 38.162 38.487 0.024 0.000 0.997 237 N HN 0.557 nan 8.380 nan 0.000 0.426 238 I N 0.625 121.238 120.570 0.071 0.000 2.353 238 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 238 I C 1.763 177.983 176.117 0.171 0.000 1.119 238 I CA 0.470 61.848 61.300 0.130 0.000 1.417 238 I CB -0.119 37.935 38.000 0.091 0.000 1.078 238 I HN 0.129 nan 8.210 nan 0.000 0.421 239 I N 0.538 121.169 120.570 0.102 0.000 2.142 239 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 239 I C 2.544 178.727 176.117 0.110 0.000 1.078 239 I CA 1.715 63.080 61.300 0.110 0.000 1.343 239 I CB -1.125 36.932 38.000 0.094 0.000 1.046 239 I HN 0.202 nan 8.210 nan 0.000 0.405 240 L N 0.047 121.246 121.223 -0.040 0.000 2.042 240 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 240 L C 2.484 179.536 176.870 0.303 0.000 1.076 240 L CA 1.709 56.521 54.840 -0.047 0.000 0.749 240 L CB -1.111 40.846 42.059 -0.171 0.000 0.893 240 L HN 0.118 nan 8.230 nan 0.000 0.432 241 F N -0.272 119.745 119.950 0.111 0.000 2.126 241 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 241 F C 2.147 178.033 175.800 0.143 0.000 1.096 241 F CA 1.567 59.636 58.000 0.115 0.000 1.255 241 F CB -0.283 38.755 39.000 0.064 0.000 0.997 241 F HN -0.043 nan 8.300 nan 0.000 0.479 242 L N -0.384 120.892 121.223 0.089 0.000 2.217 242 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 242 L C 2.588 179.492 176.870 0.056 0.000 1.107 242 L CA 0.933 55.769 54.840 -0.006 0.000 0.783 242 L CB -0.927 41.190 42.059 0.096 0.000 0.919 242 L HN 0.228 nan 8.230 nan 0.000 0.442 243 A N -1.540 121.400 122.820 0.200 0.000 2.119 243 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 243 A C 1.032 178.871 177.584 0.425 0.000 1.152 243 A CA 0.441 52.669 52.037 0.319 0.000 0.708 243 A CB -0.219 19.040 19.000 0.431 0.000 0.805 243 A HN 0.222 nan 8.150 nan 0.000 0.460 244 D N 0.252 120.834 120.400 0.303 0.000 2.483 244 D HA 0.109 4.748 4.640 -0.001 0.000 0.220 244 D C 1.259 177.542 176.300 -0.028 0.000 1.173 244 D CA -0.202 53.843 54.000 0.076 0.000 0.964 244 D CB 0.091 40.858 40.800 -0.055 0.000 1.046 244 D HN 0.370 nan 8.370 nan 0.000 0.517 245 R N 3.068 123.598 120.500 0.051 0.000 2.103 245 R HA -0.185 4.155 4.340 -0.001 0.000 0.242 245 R C 1.295 177.636 176.300 0.069 0.000 1.142 245 R CA 1.272 57.426 56.100 0.089 0.000 0.960 245 R CB 0.114 30.500 30.300 0.143 0.000 0.858 245 R HN 0.340 nan 8.270 nan 0.000 0.439 246 N N 0.272 118.966 118.700 -0.010 0.000 2.149 246 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 246 N C 1.509 177.006 175.510 -0.022 0.000 1.019 246 N CA 1.130 54.158 53.050 -0.038 0.000 0.857 246 N CB -0.090 38.356 38.487 -0.069 0.000 0.997 246 N HN 0.174 nan 8.380 nan 0.000 0.426 247 L N 0.448 121.636 121.223 -0.058 0.000 2.121 247 L HA 0.039 4.378 4.340 -0.001 0.000 0.200 247 L C 2.062 178.851 176.870 -0.135 0.000 1.077 247 L CA 1.237 56.043 54.840 -0.057 0.000 0.766 247 L CB -0.920 41.115 42.059 -0.040 0.000 0.931 247 L HN 0.122 nan 8.230 nan 0.000 0.452 248 S N -1.431 114.031 115.700 -0.396 0.000 2.605 248 S HA -0.051 4.418 4.470 -0.001 0.000 0.217 248 S C 1.836 176.402 174.600 -0.057 0.000 0.958 248 S CA -0.309 57.646 58.200 -0.408 0.000 0.919 248 S CB -1.026 61.663 63.200 -0.852 0.000 0.780 248 S HN 0.244 nan 8.310 nan 0.000 0.507 249 F N 2.717 122.621 119.950 -0.077 0.000 2.064 249 F HA -0.359 4.168 4.527 -0.001 0.000 0.292 249 F C 1.870 177.737 175.800 0.111 0.000 1.107 249 F CA 2.123 60.133 58.000 0.016 0.000 1.243 249 F CB -0.894 38.123 39.000 0.029 0.000 0.949 249 F HN 0.349 nan 8.300 nan 0.000 0.506 250 Y N 0.779 120.968 120.300 -0.184 0.000 2.639 250 Y HA 0.064 4.614 4.550 -0.001 0.000 0.297 250 Y C 0.607 176.382 175.900 -0.208 0.000 1.151 250 Y CA -0.199 57.731 58.100 -0.285 0.000 1.335 250 Y CB -0.537 37.918 38.460 -0.008 0.000 0.994 250 Y HN -0.116 nan 8.280 nan 0.000 0.548 251 I N 1.829 122.340 120.570 -0.099 0.000 2.352 251 I HA 0.161 4.330 4.170 -0.001 0.000 0.290 251 I C -0.343 175.673 176.117 -0.169 0.000 1.036 251 I CA -0.318 60.917 61.300 -0.108 0.000 1.336 251 I CB 0.462 38.450 38.000 -0.021 0.000 1.407 251 I HN -0.018 nan 8.210 nan 0.000 0.497 252 L N 4.991 126.102 121.223 -0.187 0.000 2.493 252 L HA 0.618 4.958 4.340 -0.001 0.000 0.265 252 L C 0.535 177.330 176.870 -0.124 0.000 0.954 252 L CA -0.174 54.565 54.840 -0.168 0.000 0.844 252 L CB 1.941 43.860 42.059 -0.234 0.000 1.302 252 L HN 0.797 nan 8.230 nan 0.000 0.405 253 G N 2.168 110.916 108.800 -0.086 0.000 2.176 253 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.252 253 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.252 253 G C -0.171 174.700 174.900 -0.048 0.000 1.024 253 G CA 0.087 45.147 45.100 -0.068 0.000 0.755 253 G HN 0.510 nan 8.290 nan 0.000 0.507 254 Q N -0.362 119.417 119.800 -0.034 0.000 2.345 254 Q HA 0.666 5.005 4.340 -0.001 0.000 0.268 254 Q C -0.453 175.552 176.000 0.010 0.000 1.054 254 Q CA -0.477 55.318 55.803 -0.014 0.000 0.835 254 Q CB 2.003 30.734 28.738 -0.012 0.000 1.339 254 Q HN 0.284 nan 8.270 nan 0.000 0.447 255 S N 2.503 118.212 115.700 0.016 0.000 2.622 255 S HA 0.445 4.914 4.470 -0.001 0.000 0.283 255 S C -0.184 174.433 174.600 0.029 0.000 1.197 255 S CA -0.559 57.658 58.200 0.028 0.000 1.146 255 S CB -0.155 63.060 63.200 0.024 0.000 1.007 255 S HN 0.476 nan 8.310 nan 0.000 0.478 256 I N 4.461 125.056 120.570 0.043 0.000 2.598 256 I HA 0.091 4.260 4.170 -0.001 0.000 0.284 256 I C 0.147 176.281 176.117 0.029 0.000 1.140 256 I CA -0.309 61.016 61.300 0.042 0.000 1.420 256 I CB 0.741 38.779 38.000 0.065 0.000 1.387 256 I HN 0.233 nan 8.210 nan 0.000 0.553 257 V N 6.732 126.657 119.914 0.017 0.000 2.488 257 V HA 0.384 4.503 4.120 -0.001 0.000 0.277 257 V C 0.584 176.679 176.094 0.002 0.000 1.046 257 V CA -0.238 62.068 62.300 0.009 0.000 0.986 257 V CB 1.116 32.942 31.823 0.005 0.000 0.989 257 V HN 0.870 nan 8.190 nan 0.000 0.475 258 A N 4.060 126.880 122.820 0.001 0.000 2.763 258 A HA 0.651 4.970 4.320 -0.001 0.000 0.325 258 A C -0.021 177.555 177.584 -0.012 0.000 1.209 258 A CA -0.484 51.547 52.037 -0.011 0.000 0.764 258 A CB 0.255 19.255 19.000 -0.001 0.000 1.120 258 A HN 0.864 nan 8.150 nan 0.000 0.463 259 D N 0.745 121.133 120.400 -0.019 0.000 2.620 259 D HA 0.242 4.881 4.640 -0.001 0.000 0.260 259 D C 0.948 177.234 176.300 -0.023 0.000 1.367 259 D CA 0.428 54.420 54.000 -0.014 0.000 0.805 259 D CB -0.371 40.428 40.800 -0.003 0.000 1.096 259 D HN 1.175 nan 8.370 nan 0.000 0.488 260 G N 0.307 109.081 108.800 -0.043 0.000 2.212 260 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.267 260 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.267 260 G C 1.265 176.143 174.900 -0.036 0.000 1.002 260 G CA 0.805 45.875 45.100 -0.051 0.000 0.729 260 G HN 1.511 nan 8.290 nan 0.000 0.517 261 G N -2.815 105.969 108.800 -0.026 0.000 2.176 261 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.232 261 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.232 261 G C 1.280 176.176 174.900 -0.006 0.000 0.986 261 G CA 1.396 46.486 45.100 -0.017 0.000 0.643 261 G HN 1.404 nan 8.290 nan 0.000 0.522 262 T N 1.516 116.069 114.554 -0.002 0.000 2.624 262 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 262 T C 2.733 177.442 174.700 0.016 0.000 1.041 262 T CA 2.933 65.040 62.100 0.011 0.000 1.159 262 T CB -0.454 68.425 68.868 0.018 0.000 0.863 262 T HN 1.341 nan 8.240 nan 0.000 0.434 263 S N 1.205 116.914 115.700 0.014 0.000 2.555 263 S HA 0.108 4.577 4.470 -0.001 0.000 0.230 263 S C 1.776 176.383 174.600 0.012 0.000 0.978 263 S CA 0.414 58.624 58.200 0.016 0.000 0.934 263 S CB -0.645 62.563 63.200 0.014 0.000 0.766 263 S HN 0.473 nan 8.310 nan 0.000 0.533 264 L N 1.115 122.342 121.223 0.008 0.000 2.558 264 L HA 0.363 4.702 4.340 -0.001 0.000 0.225 264 L C 0.761 177.635 176.870 0.007 0.000 1.128 264 L CA -0.074 54.769 54.840 0.005 0.000 0.868 264 L CB 0.216 42.275 42.059 -0.000 0.000 1.006 264 L HN 0.292 nan 8.230 nan 0.000 0.454 265 V N 0.878 120.798 119.914 0.010 0.000 2.394 265 V HA 0.309 4.428 4.120 -0.001 0.000 0.282 265 V C 0.055 176.159 176.094 0.016 0.000 1.031 265 V CA -0.516 61.790 62.300 0.011 0.000 0.881 265 V CB 1.820 33.648 31.823 0.008 0.000 0.982 265 V HN 0.116 nan 8.190 nan 0.000 0.451 266 M N 5.357 124.967 119.600 0.017 0.000 2.255 266 M HA 0.368 4.847 4.480 -0.001 0.000 0.336 266 M C 1.446 177.760 176.300 0.023 0.000 1.135 266 M CA 0.758 56.071 55.300 0.023 0.000 1.145 266 M CB 1.441 34.056 32.600 0.025 0.000 1.473 266 M HN 0.845 nan 8.290 nan 0.000 0.462 267 G N 0.491 109.311 108.800 0.033 0.000 2.450 267 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 267 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 267 G C 1.224 176.151 174.900 0.046 0.000 1.130 267 G CA 1.485 46.606 45.100 0.035 0.000 0.760 267 G HN 0.875 nan 8.290 nan 0.000 0.557 268 T N -1.367 113.233 114.554 0.076 0.000 2.867 268 T HA -0.090 4.260 4.350 -0.001 0.000 0.268 268 T C 2.145 176.903 174.700 0.096 0.000 1.057 268 T CA 1.405 63.585 62.100 0.133 0.000 1.136 268 T CB -0.317 68.610 68.868 0.098 0.000 0.874 268 T HN 0.388 nan 8.240 nan 0.000 0.466 269 Q N 0.857 120.678 119.800 0.035 0.000 2.541 269 Q HA 0.288 4.628 4.340 -0.001 0.000 0.215 269 Q C 2.038 178.015 176.000 -0.038 0.000 0.977 269 Q CA 0.613 56.423 55.803 0.012 0.000 0.934 269 Q CB -0.266 28.477 28.738 0.009 0.000 0.988 269 Q HN 0.752 nan 8.270 nan 0.000 0.521 270 A N -0.440 122.299 122.820 -0.135 0.000 2.278 270 A HA -0.021 4.298 4.320 -0.001 0.000 0.212 270 A C 0.652 177.976 177.584 -0.434 0.000 1.213 270 A CA 0.289 52.169 52.037 -0.262 0.000 0.840 270 A CB 0.009 18.817 19.000 -0.319 0.000 0.866 270 A HN 0.299 nan 8.150 nan 0.000 0.489 271 H N -1.611 117.482 119.070 0.038 0.000 2.654 271 H HA 0.137 4.692 4.556 -0.001 0.000 0.170 271 H C 0.459 175.799 175.328 0.021 0.000 1.045 271 H CA 0.381 56.448 56.048 0.032 0.000 1.178 271 H CB -0.761 29.020 29.762 0.030 0.000 1.162 271 H HN 0.476 nan 8.280 nan 0.000 0.399 272 D N 0.000 120.501 120.400 0.169 0.000 6.856 272 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 272 D CA 0.000 54.052 54.000 0.086 0.000 0.868 272 D CB 0.000 40.831 40.800 0.051 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683