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 2c9j_1_C DATA FIRST_RESID 4 DATA SEQUENCE LDNNLSVSVY MKGNVNNHEF EYDGIGGGDP NSGQFSLKTK LRGGKPLPFS DATA SEQUENCE YDIITMGFXX XFRAFTKYPE GIADYFKGSF PEAFQWNRRI EFEDGGVINM DATA SEQUENCE SSDITYKDKV LHGDVWALGV NFPPNGPVMK NEIVMEEPAE ETLTAKNGVL DATA SEQUENCE VGFCPKAYLL KDGSYYYGHM TTFYRSKKSG QPLPGFHFIK HRLVKTKVEP DATA SEQUENCE GFKMVEQAEY ATAHVCDLPK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.754 176.870 -0.193 0.000 1.165 4 L CA 0.000 54.659 54.840 -0.302 0.000 0.813 4 L CB 0.000 41.934 42.059 -0.209 0.000 0.961 5 D N 0.743 121.029 120.400 -0.189 0.000 2.717 5 D HA 0.246 4.853 4.640 -0.056 0.000 0.223 5 D C 0.157 176.406 176.300 -0.084 0.000 1.240 5 D CA -0.431 53.511 54.000 -0.098 0.000 0.801 5 D CB 1.797 42.568 40.800 -0.048 0.000 1.556 5 D HN 0.438 nan 8.370 nan 0.000 0.462 6 N N 0.814 119.490 118.700 -0.039 0.000 2.571 6 N HA -0.071 4.636 4.740 -0.056 0.000 0.189 6 N C -0.243 175.283 175.510 0.027 0.000 1.154 6 N CA 0.327 53.369 53.050 -0.014 0.000 0.907 6 N CB 0.112 38.598 38.487 -0.002 0.000 0.977 6 N HN 0.139 nan 8.380 nan 0.000 0.449 7 N N 0.543 119.265 118.700 0.036 0.000 2.430 7 N HA 0.343 5.050 4.740 -0.056 0.000 0.290 7 N C -1.984 173.588 175.510 0.103 0.000 1.063 7 N CA -0.446 52.657 53.050 0.088 0.000 0.883 7 N CB 1.171 39.708 38.487 0.083 0.000 1.465 7 N HN -0.087 nan 8.380 nan 0.000 0.493 8 L N 2.454 123.782 121.223 0.176 0.000 2.406 8 L HA 0.521 4.828 4.340 -0.056 0.000 0.272 8 L C -0.605 176.448 176.870 0.305 0.000 0.980 8 L CA -0.583 54.386 54.840 0.216 0.000 0.831 8 L CB 1.560 43.677 42.059 0.097 0.000 1.253 8 L HN 0.603 nan 8.230 nan 0.000 0.406 9 S N 3.350 119.197 115.700 0.244 0.000 2.548 9 S HA 0.539 4.975 4.470 -0.056 0.000 0.277 9 S C -0.240 174.481 174.600 0.201 0.000 1.315 9 S CA -0.660 57.659 58.200 0.198 0.000 1.050 9 S CB 1.737 65.027 63.200 0.150 0.000 0.918 9 S HN 0.348 nan 8.310 nan 0.000 0.497 10 V N 2.561 122.554 119.914 0.131 0.000 2.604 10 V HA 0.716 4.803 4.120 -0.056 0.000 0.305 10 V C -0.031 176.107 176.094 0.074 0.000 1.043 10 V CA -0.707 61.605 62.300 0.019 0.000 0.888 10 V CB 1.908 33.618 31.823 -0.187 0.000 0.995 10 V HN 1.063 nan 8.190 nan 0.000 0.429 11 S N 3.076 118.863 115.700 0.145 0.000 2.599 11 S HA 0.909 5.346 4.470 -0.056 0.000 0.294 11 S C -1.006 173.742 174.600 0.247 0.000 1.094 11 S CA -0.847 57.513 58.200 0.267 0.000 0.931 11 S CB 2.180 65.626 63.200 0.410 0.000 1.093 11 S HN 0.948 nan 8.310 nan 0.000 0.488 12 V N 1.910 121.995 119.914 0.285 0.000 2.932 12 V HA 0.718 4.804 4.120 -0.056 0.000 0.307 12 V C -2.348 173.974 176.094 0.380 0.000 1.147 12 V CA -0.658 61.797 62.300 0.259 0.000 0.951 12 V CB 2.115 34.274 31.823 0.560 0.000 1.031 12 V HN 1.061 nan 8.190 nan 0.000 0.426 13 Y N 6.682 127.083 120.300 0.168 0.000 2.391 13 Y HA 0.783 5.301 4.550 -0.054 0.000 0.341 13 Y C -0.663 175.347 175.900 0.183 0.000 0.965 13 Y CA -0.913 57.338 58.100 0.251 0.000 1.067 13 Y CB 2.077 40.696 38.460 0.264 0.000 1.199 13 Y HN 0.793 nan 8.280 nan 0.000 0.450 14 M N 7.998 127.314 119.600 -0.474 0.000 2.259 14 M HA 0.445 4.891 4.480 -0.056 0.000 0.304 14 M C -1.851 173.947 176.300 -0.838 0.000 1.019 14 M CA -0.710 54.290 55.300 -0.500 0.000 0.922 14 M CB 1.262 33.764 32.600 -0.163 0.000 1.600 14 M HN 0.774 nan 8.290 nan 0.000 0.433 15 K N 3.444 123.348 120.400 -0.827 0.000 2.206 15 K HA 0.876 5.163 4.320 -0.056 0.000 0.264 15 K C -0.575 175.623 176.600 -0.669 0.000 0.967 15 K CA -0.814 55.059 56.287 -0.690 0.000 0.844 15 K CB 1.928 34.103 32.500 -0.541 0.000 1.099 15 K HN 0.708 nan 8.250 nan 0.000 0.441 16 G N 1.201 109.407 108.800 -0.991 0.000 2.642 16 G HA2 0.365 4.292 3.960 -0.056 0.000 0.293 16 G HA3 0.365 4.292 3.960 -0.056 0.000 0.293 16 G C -1.672 172.777 174.900 -0.752 0.000 1.341 16 G CA -0.732 43.730 45.100 -1.064 0.000 0.916 16 G HN 0.600 nan 8.290 nan 0.000 0.474 17 N N 0.110 118.683 118.700 -0.212 0.000 2.549 17 N HA 0.399 5.106 4.740 -0.056 0.000 0.290 17 N C -1.741 173.842 175.510 0.123 0.000 1.122 17 N CA -0.246 52.819 53.050 0.025 0.000 0.885 17 N CB 2.163 40.638 38.487 -0.020 0.000 1.455 17 N HN 0.260 nan 8.380 nan 0.000 0.521 18 V N 3.814 123.829 119.914 0.167 0.000 2.444 18 V HA 0.361 4.448 4.120 -0.056 0.000 0.294 18 V C 0.120 176.235 176.094 0.035 0.000 1.022 18 V CA -0.728 61.521 62.300 -0.084 0.000 0.850 18 V CB 1.168 32.484 31.823 -0.844 0.000 0.992 18 V HN 0.772 nan 8.190 nan 0.000 0.426 19 N N 4.893 123.653 118.700 0.099 0.000 2.714 19 N HA -0.217 4.489 4.740 -0.056 0.000 0.252 19 N C 0.635 176.176 175.510 0.052 0.000 1.014 19 N CA 1.143 54.273 53.050 0.134 0.000 0.735 19 N CB -0.954 37.649 38.487 0.193 0.000 0.924 19 N HN 0.886 nan 8.380 nan 0.000 0.540 20 N N -2.272 116.438 118.700 0.016 0.000 2.878 20 N HA -0.232 4.475 4.740 -0.056 0.000 0.247 20 N C -1.171 174.261 175.510 -0.130 0.000 1.021 20 N CA 0.924 53.933 53.050 -0.068 0.000 0.873 20 N CB -1.169 37.249 38.487 -0.114 0.000 1.128 20 N HN 0.609 nan 8.380 nan 0.000 0.571 21 H N 1.406 120.546 119.070 0.118 0.000 2.640 21 H HA 0.266 4.788 4.556 -0.057 0.000 0.297 21 H C 0.313 175.813 175.328 0.287 0.000 1.073 21 H CA -0.032 56.134 56.048 0.197 0.000 1.305 21 H CB 0.869 30.789 29.762 0.264 0.000 1.404 21 H HN 0.162 nan 8.280 nan 0.000 0.459 22 E N 3.380 123.751 120.200 0.285 0.000 2.301 22 E HA 0.365 4.681 4.350 -0.056 0.000 0.275 22 E C -0.553 176.230 176.600 0.305 0.000 1.030 22 E CA -0.468 56.039 56.400 0.177 0.000 0.852 22 E CB 1.349 31.072 29.700 0.039 0.000 1.060 22 E HN 0.432 nan 8.360 nan 0.000 0.401 23 F N -1.048 118.959 119.950 0.095 0.000 2.713 23 F HA 0.580 5.072 4.527 -0.059 0.000 0.311 23 F C -1.181 174.631 175.800 0.020 0.000 1.141 23 F CA -1.059 56.979 58.000 0.062 0.000 0.939 23 F CB 1.419 40.497 39.000 0.130 0.000 1.325 23 F HN 0.233 nan 8.300 nan 0.000 0.453 24 E N 0.559 120.805 120.200 0.077 0.000 2.331 24 E HA 0.482 4.798 4.350 -0.056 0.000 0.275 24 E C -2.147 174.496 176.600 0.073 0.000 0.895 24 E CA -0.863 55.537 56.400 -0.001 0.000 0.753 24 E CB 3.073 32.809 29.700 0.059 0.000 1.216 24 E HN 0.632 nan 8.360 nan 0.000 0.434 25 Y N 0.548 120.975 120.300 0.212 0.000 2.499 25 Y HA 0.327 4.844 4.550 -0.056 0.000 0.347 25 Y C -0.378 175.700 175.900 0.296 0.000 0.987 25 Y CA -0.744 57.539 58.100 0.306 0.000 1.044 25 Y CB 1.881 40.643 38.460 0.504 0.000 1.245 25 Y HN 0.381 nan 8.280 nan 0.000 0.461 26 D N 1.140 121.803 120.400 0.439 0.000 2.248 26 D HA 0.555 5.161 4.640 -0.056 0.000 0.246 26 D C -0.474 175.997 176.300 0.285 0.000 1.027 26 D CA -0.284 53.948 54.000 0.387 0.000 0.853 26 D CB 2.330 43.309 40.800 0.298 0.000 1.243 26 D HN 0.771 nan 8.370 nan 0.000 0.462 27 G N 0.687 109.646 108.800 0.266 0.000 2.612 27 G HA2 0.628 4.554 3.960 -0.056 0.000 0.298 27 G HA3 0.628 4.554 3.960 -0.056 0.000 0.298 27 G C -1.112 173.883 174.900 0.158 0.000 1.336 27 G CA -0.373 44.815 45.100 0.147 0.000 0.953 27 G HN 0.324 nan 8.290 nan 0.000 0.482 28 I N 0.581 121.206 120.570 0.092 0.000 2.656 28 I HA 0.790 4.926 4.170 -0.056 0.000 0.292 28 I C 0.542 176.687 176.117 0.046 0.000 1.144 28 I CA -0.187 61.165 61.300 0.087 0.000 1.038 28 I CB 1.479 39.528 38.000 0.081 0.000 1.244 28 I HN 0.949 nan 8.210 nan 0.000 0.420 29 G N 3.084 111.916 108.800 0.052 0.000 2.552 29 G HA2 0.660 4.586 3.960 -0.056 0.000 0.137 29 G HA3 0.660 4.586 3.960 -0.056 0.000 0.137 29 G C -0.528 174.417 174.900 0.075 0.000 1.135 29 G CA 0.443 45.565 45.100 0.037 0.000 1.047 29 G HN 1.258 nan 8.290 nan 0.000 0.501 30 G N -2.418 106.434 108.800 0.087 0.000 2.350 30 G HA2 0.713 4.639 3.960 -0.056 0.000 0.282 30 G HA3 0.713 4.639 3.960 -0.056 0.000 0.282 30 G C 0.087 175.095 174.900 0.181 0.000 1.314 30 G CA 1.174 46.361 45.100 0.145 0.000 0.915 30 G HN 2.638 nan 8.290 nan 0.000 0.499 31 G N -1.180 107.819 108.800 0.331 0.000 2.367 31 G HA2 0.493 4.420 3.960 -0.056 0.000 0.272 31 G HA3 0.493 4.420 3.960 -0.056 0.000 0.272 31 G C -2.057 173.109 174.900 0.444 0.000 1.271 31 G CA 0.507 45.818 45.100 0.351 0.000 0.893 31 G HN 1.119 nan 8.290 nan 0.000 0.485 32 D N 1.311 121.920 120.400 0.348 0.000 2.396 32 D HA 0.477 5.084 4.640 -0.056 0.000 0.225 32 D C -0.972 175.435 176.300 0.180 0.000 1.121 32 D CA -2.154 51.965 54.000 0.198 0.000 0.853 32 D CB 2.009 42.873 40.800 0.107 0.000 1.043 32 D HN 0.011 nan 8.370 nan 0.000 0.500 33 P HA -0.089 nan 4.420 nan 0.000 0.223 33 P C 0.688 177.879 177.300 -0.182 0.000 1.151 33 P CA 0.651 63.443 63.100 -0.513 0.000 0.787 33 P CB 0.541 31.685 31.700 -0.927 0.000 0.788 34 N N 0.062 118.695 118.700 -0.111 0.000 2.354 34 N HA -0.062 4.645 4.740 -0.056 0.000 0.179 34 N C 1.810 177.322 175.510 0.004 0.000 1.021 34 N CA 1.376 54.394 53.050 -0.052 0.000 0.887 34 N CB -0.404 38.045 38.487 -0.062 0.000 0.974 34 N HN 0.290 nan 8.380 nan 0.000 0.437 35 S N -0.245 115.472 115.700 0.029 0.000 2.470 35 S HA 0.129 4.566 4.470 -0.056 0.000 0.225 35 S C 1.496 176.132 174.600 0.060 0.000 1.006 35 S CA 0.648 58.867 58.200 0.032 0.000 0.934 35 S CB -0.136 63.082 63.200 0.029 0.000 0.778 35 S HN 0.357 nan 8.310 nan 0.000 0.517 36 G N 0.880 109.761 108.800 0.136 0.000 2.221 36 G HA2 -0.224 3.703 3.960 -0.056 0.000 0.265 36 G HA3 -0.224 3.703 3.960 -0.056 0.000 0.265 36 G C -0.331 174.755 174.900 0.309 0.000 1.041 36 G CA 0.232 45.460 45.100 0.213 0.000 0.807 36 G HN 0.642 nan 8.290 nan 0.000 0.502 37 Q N -0.888 119.115 119.800 0.338 0.000 2.321 37 Q HA 0.711 5.017 4.340 -0.056 0.000 0.270 37 Q C -0.284 176.026 176.000 0.517 0.000 1.032 37 Q CA -0.832 55.201 55.803 0.384 0.000 0.784 37 Q CB 2.019 30.764 28.738 0.011 0.000 1.264 37 Q HN 0.768 nan 8.270 nan 0.000 0.448 38 F N -1.564 118.480 119.950 0.156 0.000 2.713 38 F HA 0.803 5.296 4.527 -0.057 0.000 0.311 38 F C -1.369 174.405 175.800 -0.043 0.000 1.141 38 F CA -0.876 57.074 58.000 -0.083 0.000 0.939 38 F CB 1.576 40.148 39.000 -0.712 0.000 1.325 38 F HN 0.294 nan 8.300 nan 0.000 0.453 39 S N 1.986 117.537 115.700 -0.249 0.000 2.548 39 S HA 0.823 5.260 4.470 -0.056 0.000 0.286 39 S C -1.267 173.167 174.600 -0.278 0.000 1.098 39 S CA -0.785 57.245 58.200 -0.283 0.000 0.930 39 S CB 2.063 65.212 63.200 -0.086 0.000 1.070 39 S HN 0.660 nan 8.310 nan 0.000 0.480 40 L N 1.678 122.745 121.223 -0.260 0.000 2.409 40 L HA 0.595 4.902 4.340 -0.056 0.000 0.262 40 L C -0.660 176.134 176.870 -0.127 0.000 0.992 40 L CA -0.718 54.027 54.840 -0.158 0.000 0.817 40 L CB 2.343 44.315 42.059 -0.146 0.000 1.350 40 L HN 0.492 nan 8.230 nan 0.000 0.411 41 K N 1.555 121.906 120.400 -0.082 0.000 2.307 41 K HA 0.533 4.820 4.320 -0.056 0.000 0.263 41 K C -0.709 175.841 176.600 -0.083 0.000 0.973 41 K CA -0.364 55.874 56.287 -0.081 0.000 0.846 41 K CB 1.487 33.964 32.500 -0.038 0.000 1.100 41 K HN 0.692 nan 8.250 nan 0.000 0.438 42 T N 1.054 115.522 114.554 -0.144 0.000 2.895 42 T HA 0.503 4.819 4.350 -0.056 0.000 0.283 42 T C -0.564 174.187 174.700 0.085 0.000 1.014 42 T CA -0.989 61.039 62.100 -0.120 0.000 1.037 42 T CB 1.528 70.070 68.868 -0.544 0.000 1.006 42 T HN 0.311 nan 8.240 nan 0.000 0.468 43 K N 2.041 122.585 120.400 0.240 0.000 2.471 43 K HA 0.383 4.670 4.320 -0.056 0.000 0.252 43 K C -1.151 175.541 176.600 0.153 0.000 0.938 43 K CA -0.874 55.529 56.287 0.192 0.000 0.796 43 K CB 2.451 35.011 32.500 0.101 0.000 1.161 43 K HN 0.619 nan 8.250 nan 0.000 0.425 44 L N 3.898 125.081 121.223 -0.067 0.000 2.410 44 L HA 0.168 4.475 4.340 -0.056 0.000 0.273 44 L C 0.349 177.118 176.870 -0.169 0.000 1.144 44 L CA 0.463 55.028 54.840 -0.460 0.000 0.863 44 L CB 0.242 42.056 42.059 -0.409 0.000 1.140 44 L HN 0.417 nan 8.230 nan 0.000 0.463 45 R N 3.495 123.920 120.500 -0.126 0.000 2.615 45 R HA 0.594 4.901 4.340 -0.056 0.000 0.270 45 R C 0.471 176.756 176.300 -0.025 0.000 1.081 45 R CA 0.209 56.299 56.100 -0.016 0.000 1.154 45 R CB 0.363 30.695 30.300 0.052 0.000 1.063 45 R HN 1.004 nan 8.270 nan 0.000 0.519 46 G N -0.173 108.626 108.800 -0.000 0.000 2.681 46 G HA2 -0.199 3.727 3.960 -0.056 0.000 0.220 46 G HA3 -0.199 3.727 3.960 -0.056 0.000 0.220 46 G C 0.228 175.125 174.900 -0.005 0.000 1.353 46 G CA -0.357 44.745 45.100 0.004 0.000 0.872 46 G HN 0.772 nan 8.290 nan 0.000 0.557 47 G N -0.623 108.179 108.800 0.002 0.000 3.735 47 G HA2 0.512 4.439 3.960 -0.056 0.000 0.283 47 G HA3 0.512 4.439 3.960 -0.056 0.000 0.283 47 G C 0.289 175.188 174.900 -0.002 0.000 1.007 47 G CA 0.537 45.636 45.100 -0.002 0.000 0.821 47 G HN 0.535 nan 8.290 nan 0.000 0.505 48 K N 1.237 121.639 120.400 0.002 0.000 2.292 48 K HA 0.440 4.727 4.320 -0.056 0.000 0.257 48 K C -2.605 173.985 176.600 -0.016 0.000 0.940 48 K CA -1.653 54.638 56.287 0.006 0.000 0.811 48 K CB 2.393 34.917 32.500 0.040 0.000 1.120 48 K HN -0.053 nan 8.250 nan 0.000 0.428 49 P HA 0.001 nan 4.420 nan 0.000 0.270 49 P C -0.634 176.629 177.300 -0.061 0.000 1.223 49 P CA -0.422 62.647 63.100 -0.053 0.000 0.785 49 P CB 0.547 32.206 31.700 -0.069 0.000 0.923 50 L N 4.638 125.815 121.223 -0.078 0.000 2.313 50 L HA 0.183 4.490 4.340 -0.056 0.000 0.282 50 L C -1.630 175.072 176.870 -0.281 0.000 1.092 50 L CA -1.423 53.294 54.840 -0.206 0.000 0.831 50 L CB 1.249 43.171 42.059 -0.227 0.000 1.159 50 L HN 0.340 nan 8.230 nan 0.000 0.442 51 P HA 0.176 nan 4.420 nan 0.000 0.266 51 P C -0.886 176.316 177.300 -0.164 0.000 1.561 51 P CA 0.105 63.065 63.100 -0.233 0.000 1.089 51 P CB -0.056 31.411 31.700 -0.388 0.000 1.534 52 F N -4.117 115.708 119.950 -0.208 0.000 2.817 52 F HA 0.539 5.036 4.527 -0.051 0.000 0.317 52 F C -0.858 174.820 175.800 -0.202 0.000 1.168 52 F CA -1.471 56.382 58.000 -0.245 0.000 0.911 52 F CB 0.121 38.907 39.000 -0.356 0.000 1.337 52 F HN -0.512 nan 8.300 nan 0.000 0.464 53 S N 1.499 117.163 115.700 -0.060 0.000 2.481 53 S HA 0.026 4.463 4.470 -0.056 0.000 0.282 53 S C 0.432 174.780 174.600 -0.420 0.000 1.243 53 S CA -0.253 57.817 58.200 -0.218 0.000 1.078 53 S CB -0.331 62.763 63.200 -0.176 0.000 0.916 53 S HN 0.709 nan 8.310 nan 0.000 0.495 54 Y N 3.741 123.322 120.300 -1.199 0.000 2.384 54 Y HA -0.215 4.303 4.550 -0.053 0.000 0.289 54 Y C 1.315 176.935 175.900 -0.466 0.000 1.152 54 Y CA 1.782 59.259 58.100 -1.037 0.000 1.258 54 Y CB -0.139 37.269 38.460 -1.753 0.000 0.979 54 Y HN 0.669 nan 8.280 nan 0.000 0.549 55 D N 0.512 120.785 120.400 -0.212 0.000 2.265 55 D HA -0.204 4.403 4.640 -0.056 0.000 0.208 55 D C 1.973 178.285 176.300 0.020 0.000 0.977 55 D CA 1.755 55.761 54.000 0.010 0.000 0.871 55 D CB -0.354 40.525 40.800 0.131 0.000 0.925 55 D HN 0.712 nan 8.370 nan 0.000 0.485 56 I N -1.386 119.118 120.570 -0.109 0.000 3.428 56 I HA 0.050 4.187 4.170 -0.056 0.000 0.286 56 I C 1.462 177.598 176.117 0.032 0.000 1.287 56 I CA 0.549 61.848 61.300 -0.001 0.000 1.396 56 I CB -0.247 37.667 38.000 -0.143 0.000 1.062 56 I HN 0.018 nan 8.210 nan 0.000 0.471 57 I N -1.330 119.160 120.570 -0.134 0.000 4.082 57 I HA 0.190 4.326 4.170 -0.056 0.000 0.337 57 I C 2.025 177.974 176.117 -0.279 0.000 1.352 57 I CA 0.433 61.611 61.300 -0.203 0.000 1.097 57 I CB -0.421 37.441 38.000 -0.230 0.000 1.048 57 I HN 0.102 nan 8.210 nan 0.000 0.393 58 T N -0.372 114.076 114.554 -0.177 0.000 2.759 58 T HA -0.142 4.175 4.350 -0.056 0.000 0.269 58 T C 1.685 176.431 174.700 0.077 0.000 1.042 58 T CA 1.672 63.784 62.100 0.020 0.000 1.140 58 T CB -0.504 68.421 68.868 0.095 0.000 0.864 58 T HN 0.418 nan 8.240 nan 0.000 0.455 59 M N 0.959 120.563 119.600 0.006 0.000 2.562 59 M HA 0.204 4.651 4.480 -0.056 0.000 0.257 59 M C 2.653 178.923 176.300 -0.051 0.000 1.099 59 M CA 0.868 56.146 55.300 -0.036 0.000 1.099 59 M CB -0.364 32.170 32.600 -0.109 0.000 1.427 59 M HN 0.507 nan 8.290 nan 0.000 0.489 60 G N 0.717 109.473 108.800 -0.073 0.000 2.408 60 G HA2 -0.076 3.850 3.960 -0.056 0.000 0.217 60 G HA3 -0.076 3.850 3.960 -0.056 0.000 0.217 60 G C 0.556 175.413 174.900 -0.072 0.000 1.150 60 G CA 0.232 45.318 45.100 -0.024 0.000 0.776 60 G HN 0.269 nan 8.290 nan 0.000 0.542 66 R N 0.982 121.698 120.500 0.360 0.000 2.328 66 R HA 0.026 4.332 4.340 -0.056 0.000 0.207 66 R C 1.908 178.104 176.300 -0.174 0.000 1.056 66 R CA 0.875 56.782 56.100 -0.321 0.000 1.016 66 R CB -0.159 29.084 30.300 -1.762 0.000 0.872 66 R HN 0.680 nan 8.270 nan 0.000 0.471 67 A N 0.425 123.419 122.820 0.291 0.000 2.024 67 A HA -0.127 4.159 4.320 -0.056 0.000 0.220 67 A C 0.716 178.199 177.584 -0.169 0.000 1.164 67 A CA 0.895 53.032 52.037 0.167 0.000 0.643 67 A CB -0.385 18.806 19.000 0.318 0.000 0.806 67 A HN 0.160 nan 8.150 nan 0.000 0.451 68 F N 1.351 121.268 119.950 -0.055 0.000 2.605 68 F HA 0.358 4.851 4.527 -0.057 0.000 0.352 68 F C 0.122 175.944 175.800 0.037 0.000 1.236 68 F CA 0.363 58.294 58.000 -0.115 0.000 1.267 68 F CB 0.192 38.890 39.000 -0.503 0.000 1.632 68 F HN -0.151 nan 8.300 nan 0.000 0.639 69 T N 1.068 115.725 114.554 0.171 0.000 3.032 69 T HA 0.173 4.489 4.350 -0.056 0.000 0.312 69 T C -0.652 174.137 174.700 0.148 0.000 1.078 69 T CA -1.096 61.099 62.100 0.158 0.000 1.028 69 T CB 1.848 70.837 68.868 0.202 0.000 1.091 69 T HN 0.231 nan 8.240 nan 0.000 0.457 70 K N 2.834 123.261 120.400 0.045 0.000 2.338 70 K HA 0.250 4.536 4.320 -0.056 0.000 0.290 70 K C -1.275 175.296 176.600 -0.048 0.000 1.069 70 K CA -0.183 56.119 56.287 0.025 0.000 0.941 70 K CB 0.221 32.717 32.500 -0.005 0.000 1.023 70 K HN 0.564 nan 8.250 nan 0.000 0.477 71 Y N 5.775 126.068 120.300 -0.011 0.000 2.331 71 Y HA 0.260 4.776 4.550 -0.057 0.000 0.338 71 Y C -1.627 174.254 175.900 -0.033 0.000 0.976 71 Y CA -1.964 56.120 58.100 -0.027 0.000 1.137 71 Y CB 1.105 39.534 38.460 -0.052 0.000 1.172 71 Y HN 0.632 nan 8.280 nan 0.000 0.478 72 P HA 0.105 nan 4.420 nan 0.000 0.274 72 P C 0.161 177.494 177.300 0.056 0.000 1.246 72 P CA -0.204 62.923 63.100 0.045 0.000 0.795 72 P CB 1.192 32.907 31.700 0.025 0.000 1.006 73 E N 0.834 121.052 120.200 0.029 0.000 2.171 73 E HA -0.152 4.164 4.350 -0.056 0.000 0.197 73 E C 1.956 178.563 176.600 0.012 0.000 0.997 73 E CA 1.567 57.976 56.400 0.015 0.000 0.810 73 E CB -0.584 29.119 29.700 0.005 0.000 0.738 73 E HN 0.720 nan 8.360 nan 0.000 0.467 74 G N 0.530 109.341 108.800 0.019 0.000 2.598 74 G HA2 -0.040 3.887 3.960 -0.056 0.000 0.215 74 G HA3 -0.040 3.887 3.960 -0.056 0.000 0.215 74 G C 0.702 175.607 174.900 0.009 0.000 1.131 74 G CA 0.141 45.250 45.100 0.016 0.000 0.785 74 G HN 0.052 nan 8.290 nan 0.000 0.539 75 I N 0.827 121.405 120.570 0.015 0.000 2.436 75 I HA 0.475 4.611 4.170 -0.056 0.000 0.289 75 I C 0.325 176.417 176.117 -0.042 0.000 1.010 75 I CA -1.146 60.142 61.300 -0.018 0.000 1.098 75 I CB 2.116 40.096 38.000 -0.034 0.000 1.266 75 I HN -0.024 nan 8.210 nan 0.000 0.434 76 A N 4.118 126.855 122.820 -0.138 0.000 2.520 76 A HA 0.081 4.367 4.320 -0.056 0.000 0.245 76 A C -0.112 177.200 177.584 -0.453 0.000 1.072 76 A CA 0.090 52.000 52.037 -0.212 0.000 0.761 76 A CB 0.014 18.918 19.000 -0.159 0.000 1.004 76 A HN 0.715 nan 8.150 nan 0.000 0.499 77 D N 2.157 122.211 120.400 -0.575 0.000 2.467 77 D HA 0.147 4.753 4.640 -0.056 0.000 0.220 77 D C 0.504 176.449 176.300 -0.591 0.000 1.103 77 D CA -0.267 53.124 54.000 -1.016 0.000 0.886 77 D CB 0.112 40.438 40.800 -0.792 0.000 1.025 77 D HN 0.546 nan 8.370 nan 0.000 0.514 78 Y N 4.006 123.812 120.300 -0.823 0.000 2.293 78 Y HA -0.135 4.382 4.550 -0.055 0.000 0.291 78 Y C 1.158 176.645 175.900 -0.688 0.000 1.137 78 Y CA 1.486 59.141 58.100 -0.742 0.000 1.202 78 Y CB -0.185 37.705 38.460 -0.950 0.000 0.990 78 Y HN 0.359 nan 8.280 nan 0.000 0.537 79 F N 0.073 119.781 119.950 -0.404 0.000 2.098 79 F HA -0.105 4.387 4.527 -0.058 0.000 0.294 79 F C 2.323 178.069 175.800 -0.090 0.000 1.107 79 F CA 1.488 59.202 58.000 -0.477 0.000 1.234 79 F CB -0.472 38.251 39.000 -0.462 0.000 1.002 79 F HN -0.230 nan 8.300 nan 0.000 0.472 80 K N 0.242 120.643 120.400 0.001 0.000 2.148 80 K HA -0.037 4.250 4.320 -0.056 0.000 0.204 80 K C 2.296 178.879 176.600 -0.027 0.000 1.050 80 K CA 0.975 57.200 56.287 -0.105 0.000 0.942 80 K CB -0.694 31.639 32.500 -0.278 0.000 0.724 80 K HN 0.351 nan 8.250 nan 0.000 0.446 81 G N 1.212 109.941 108.800 -0.118 0.000 2.509 81 G HA2 -0.222 3.705 3.960 -0.056 0.000 0.218 81 G HA3 -0.222 3.705 3.960 -0.056 0.000 0.218 81 G C 1.440 176.298 174.900 -0.069 0.000 1.124 81 G CA 0.967 46.001 45.100 -0.111 0.000 0.776 81 G HN 0.388 nan 8.290 nan 0.000 0.547 82 S N -0.473 115.202 115.700 -0.042 0.000 2.527 82 S HA 0.254 4.691 4.470 -0.056 0.000 0.222 82 S C 0.469 175.098 174.600 0.050 0.000 0.985 82 S CA -0.515 57.650 58.200 -0.059 0.000 0.921 82 S CB -0.215 62.919 63.200 -0.110 0.000 0.772 82 S HN 0.019 nan 8.310 nan 0.000 0.529 83 F N 3.480 123.398 119.950 -0.054 0.000 2.471 83 F HA 0.403 4.896 4.527 -0.056 0.000 0.365 83 F C -1.514 174.272 175.800 -0.024 0.000 1.095 83 F CA -1.806 56.167 58.000 -0.044 0.000 1.174 83 F CB 1.434 40.344 39.000 -0.150 0.000 1.105 83 F HN 0.120 nan 8.300 nan 0.000 0.535 84 P HA 0.133 nan 4.420 nan 0.000 0.286 84 P C 0.683 177.992 177.300 0.015 0.000 1.269 84 P CA 0.278 63.474 63.100 0.160 0.000 0.908 84 P CB 0.600 32.418 31.700 0.198 0.000 1.395 85 E N 0.718 120.905 120.200 -0.021 0.000 2.204 85 E HA 0.176 4.493 4.350 -0.056 0.000 0.194 85 E C 1.153 177.690 176.600 -0.106 0.000 0.989 85 E CA 1.054 57.432 56.400 -0.037 0.000 0.824 85 E CB -0.576 29.116 29.700 -0.013 0.000 0.756 85 E HN 0.256 nan 8.360 nan 0.000 0.477 86 A N -0.654 122.031 122.820 -0.225 0.000 6.086 86 A HA -0.114 4.172 4.320 -0.056 0.000 0.252 86 A C -0.136 177.503 177.584 0.091 0.000 2.197 86 A CA 0.967 52.860 52.037 -0.241 0.000 0.706 86 A CB -1.540 17.223 19.000 -0.395 0.000 1.023 86 A HN 0.464 nan 8.150 nan 0.000 0.358 87 F N -2.182 117.743 119.950 -0.041 0.000 2.620 87 F HA 0.794 5.286 4.527 -0.058 0.000 0.320 87 F C -0.173 175.680 175.800 0.088 0.000 1.069 87 F CA -0.705 57.336 58.000 0.068 0.000 0.953 87 F CB 0.955 40.066 39.000 0.185 0.000 1.322 87 F HN 0.851 nan 8.300 nan 0.000 0.479 88 Q N 1.554 121.453 119.800 0.165 0.000 2.195 88 Q HA 0.551 4.858 4.340 -0.056 0.000 0.250 88 Q C -1.266 174.976 176.000 0.404 0.000 0.988 88 Q CA -0.842 55.011 55.803 0.084 0.000 0.911 88 Q CB 2.349 31.077 28.738 -0.016 0.000 1.258 88 Q HN 0.827 nan 8.270 nan 0.000 0.475 89 W N 0.312 121.694 121.300 0.136 0.000 3.107 89 W HA 0.561 5.186 4.660 -0.059 0.000 0.331 89 W C -1.533 174.959 176.519 -0.045 0.000 1.204 89 W CA -0.797 56.597 57.345 0.081 0.000 1.184 89 W CB 1.012 30.518 29.460 0.077 0.000 1.421 89 W HN 0.804 nan 8.180 nan 0.000 0.544 90 N N 2.019 120.902 118.700 0.304 0.000 2.242 90 N HA 0.693 5.399 4.740 -0.056 0.000 0.292 90 N C -1.657 173.935 175.510 0.136 0.000 1.125 90 N CA -0.852 52.292 53.050 0.157 0.000 0.783 90 N CB 3.490 41.944 38.487 -0.055 0.000 1.558 90 N HN 0.680 nan 8.380 nan 0.000 0.472 91 R N 0.688 121.265 120.500 0.129 0.000 2.643 91 R HA 0.380 4.687 4.340 -0.056 0.000 0.269 91 R C -1.522 174.784 176.300 0.010 0.000 1.037 91 R CA -0.737 55.391 56.100 0.048 0.000 0.894 91 R CB 2.268 32.622 30.300 0.090 0.000 1.238 91 R HN 0.898 nan 8.270 nan 0.000 0.459 92 R N 4.031 124.506 120.500 -0.041 0.000 2.686 92 R HA 0.550 4.856 4.340 -0.056 0.000 0.283 92 R C -1.180 175.088 176.300 -0.053 0.000 0.978 92 R CA -0.827 55.255 56.100 -0.030 0.000 0.897 92 R CB 1.486 31.754 30.300 -0.053 0.000 1.192 92 R HN 0.416 nan 8.270 nan 0.000 0.457 93 I N 2.129 122.655 120.570 -0.072 0.000 2.389 93 I HA 0.253 4.389 4.170 -0.056 0.000 0.288 93 I C -0.692 175.203 176.117 -0.370 0.000 0.999 93 I CA -0.898 60.244 61.300 -0.263 0.000 1.129 93 I CB 2.126 39.894 38.000 -0.386 0.000 1.288 93 I HN 0.636 nan 8.210 nan 0.000 0.444 94 E N 6.384 126.393 120.200 -0.318 0.000 2.055 94 E HA 0.454 4.770 4.350 -0.056 0.000 0.274 94 E C -1.122 175.328 176.600 -0.249 0.000 0.949 94 E CA -0.397 55.892 56.400 -0.185 0.000 0.775 94 E CB 0.910 30.575 29.700 -0.057 0.000 1.097 94 E HN 0.283 nan 8.360 nan 0.000 0.404 95 F N 1.378 121.290 119.950 -0.064 0.000 2.380 95 F HA 0.125 4.622 4.527 -0.050 0.000 0.321 95 F C 1.996 177.643 175.800 -0.256 0.000 1.103 95 F CA -0.569 57.315 58.000 -0.193 0.000 1.067 95 F CB 0.894 39.799 39.000 -0.159 0.000 1.265 95 F HN 0.528 nan 8.300 nan 0.000 0.517 96 E N -0.067 119.914 120.200 -0.365 0.000 2.209 96 E HA -0.228 4.089 4.350 -0.056 0.000 0.196 96 E C 0.416 176.935 176.600 -0.135 0.000 0.993 96 E CA 1.682 57.781 56.400 -0.501 0.000 0.819 96 E CB -0.431 28.515 29.700 -1.257 0.000 0.745 96 E HN 0.699 nan 8.360 nan 0.000 0.477 97 D N -0.859 119.545 120.400 0.006 0.000 2.368 97 D HA 0.159 4.766 4.640 -0.056 0.000 0.218 97 D C 1.228 177.546 176.300 0.030 0.000 1.112 97 D CA 0.271 54.314 54.000 0.072 0.000 0.834 97 D CB 0.626 41.528 40.800 0.170 0.000 0.953 97 D HN 0.348 nan 8.370 nan 0.000 0.505 98 G N -0.515 108.282 108.800 -0.004 0.000 2.213 98 G HA2 -0.171 3.756 3.960 -0.056 0.000 0.236 98 G HA3 -0.171 3.756 3.960 -0.056 0.000 0.236 98 G C 0.726 175.522 174.900 -0.175 0.000 0.991 98 G CA -0.137 44.928 45.100 -0.059 0.000 0.629 98 G HN 0.768 nan 8.290 nan 0.000 0.517 99 G N -0.436 108.185 108.800 -0.298 0.000 2.432 99 G HA2 0.551 4.477 3.960 -0.056 0.000 0.239 99 G HA3 0.551 4.477 3.960 -0.056 0.000 0.239 99 G C -0.268 174.307 174.900 -0.542 0.000 1.291 99 G CA 0.686 45.178 45.100 -1.012 0.000 0.863 99 G HN 1.152 nan 8.290 nan 0.000 0.560 100 V N 3.611 123.181 119.914 -0.573 0.000 2.623 100 V HA 0.410 4.497 4.120 -0.056 0.000 0.304 100 V C -0.259 175.897 176.094 0.104 0.000 1.054 100 V CA -0.697 61.552 62.300 -0.085 0.000 0.882 100 V CB 1.831 33.608 31.823 -0.076 0.000 1.002 100 V HN 0.771 nan 8.190 nan 0.000 0.424 101 I N 4.226 124.999 120.570 0.338 0.000 2.378 101 I HA 0.559 4.695 4.170 -0.056 0.000 0.291 101 I C -0.600 175.620 176.117 0.172 0.000 0.992 101 I CA -0.306 61.190 61.300 0.327 0.000 1.154 101 I CB 1.390 39.654 38.000 0.441 0.000 1.315 101 I HN 0.599 nan 8.210 nan 0.000 0.448 102 N N 8.289 127.064 118.700 0.125 0.000 2.473 102 N HA 0.624 5.331 4.740 -0.056 0.000 0.291 102 N C -1.090 174.492 175.510 0.120 0.000 1.083 102 N CA -0.222 52.878 53.050 0.084 0.000 0.951 102 N CB 1.816 40.324 38.487 0.036 0.000 1.164 102 N HN 0.559 nan 8.380 nan 0.000 0.480 103 M N 0.341 120.031 119.600 0.149 0.000 2.484 103 M HA 0.429 4.875 4.480 -0.056 0.000 0.289 103 M C -0.959 175.412 176.300 0.119 0.000 1.206 103 M CA -0.580 54.832 55.300 0.187 0.000 0.892 103 M CB 2.233 35.031 32.600 0.330 0.000 1.712 103 M HN 0.284 nan 8.290 nan 0.000 0.462 104 S N 0.559 116.157 115.700 -0.168 0.000 2.549 104 S HA 0.717 5.154 4.470 -0.056 0.000 0.280 104 S C -1.381 172.704 174.600 -0.859 0.000 1.109 104 S CA -0.747 57.151 58.200 -0.503 0.000 0.905 104 S CB 2.306 65.282 63.200 -0.373 0.000 1.081 104 S HN 0.643 nan 8.310 nan 0.000 0.477 105 S N 1.014 115.911 115.700 -1.339 0.000 2.547 105 S HA 0.523 4.959 4.470 -0.056 0.000 0.281 105 S C -2.117 172.040 174.600 -0.737 0.000 1.118 105 S CA -0.652 56.878 58.200 -1.116 0.000 0.947 105 S CB 1.411 63.638 63.200 -1.621 0.000 1.053 105 S HN 0.687 nan 8.310 nan 0.000 0.482 106 D N 3.660 123.824 120.400 -0.394 0.000 2.392 106 D HA 0.454 5.061 4.640 -0.056 0.000 0.228 106 D C -0.648 175.536 176.300 -0.194 0.000 1.074 106 D CA -0.257 53.597 54.000 -0.244 0.000 0.838 106 D CB 0.548 41.285 40.800 -0.104 0.000 1.067 106 D HN 0.516 nan 8.370 nan 0.000 0.511 107 I N 3.304 123.713 120.570 -0.268 0.000 2.353 107 I HA 0.316 4.453 4.170 -0.056 0.000 0.293 107 I C 0.430 176.498 176.117 -0.081 0.000 0.992 107 I CA -0.413 60.778 61.300 -0.181 0.000 1.268 107 I CB 1.628 39.371 38.000 -0.428 0.000 1.387 107 I HN 0.375 nan 8.210 nan 0.000 0.478 108 T N 2.282 116.879 114.554 0.072 0.000 2.907 108 T HA 0.453 4.770 4.350 -0.056 0.000 0.292 108 T C -1.033 173.760 174.700 0.154 0.000 1.043 108 T CA -0.753 61.390 62.100 0.071 0.000 1.003 108 T CB 1.795 70.715 68.868 0.087 0.000 1.084 108 T HN 0.381 nan 8.240 nan 0.000 0.483 109 Y N 2.653 122.928 120.300 -0.042 0.000 2.447 109 Y HA 0.562 5.078 4.550 -0.056 0.000 0.325 109 Y C -0.384 175.542 175.900 0.043 0.000 0.976 109 Y CA -0.742 57.371 58.100 0.022 0.000 1.280 109 Y CB 0.505 38.943 38.460 -0.036 0.000 1.104 109 Y HN 1.053 nan 8.280 nan 0.000 0.486 110 K N 3.076 123.302 120.400 -0.290 0.000 2.533 110 K HA 0.579 4.865 4.320 -0.056 0.000 0.284 110 K C -0.499 175.941 176.600 -0.266 0.000 1.025 110 K CA -0.438 55.677 56.287 -0.286 0.000 0.900 110 K CB 1.672 34.106 32.500 -0.110 0.000 1.519 110 K HN 0.420 nan 8.250 nan 0.000 0.432 111 D N 0.029 120.317 120.400 -0.187 0.000 4.542 111 D HA -0.270 4.336 4.640 -0.056 0.000 0.206 111 D C 0.530 176.722 176.300 -0.180 0.000 0.668 111 D CA 2.255 56.176 54.000 -0.133 0.000 1.597 111 D CB -0.662 40.085 40.800 -0.089 0.000 0.989 111 D HN 0.703 nan 8.370 nan 0.000 0.426 112 K N -0.430 119.853 120.400 -0.195 0.000 2.826 112 K HA 0.207 4.494 4.320 -0.056 0.000 0.195 112 K C 0.380 176.822 176.600 -0.264 0.000 1.516 112 K CA 0.260 56.393 56.287 -0.257 0.000 1.213 112 K CB 1.077 33.559 32.500 -0.031 0.000 1.762 112 K HN 0.166 nan 8.250 nan 0.000 0.583 113 V N 4.176 124.066 119.914 -0.039 0.000 2.832 113 V HA -0.109 3.977 4.120 -0.056 0.000 0.299 113 V C 0.045 176.263 176.094 0.206 0.000 1.201 113 V CA 0.493 62.859 62.300 0.110 0.000 1.325 113 V CB 0.082 31.972 31.823 0.112 0.000 0.871 113 V HN 0.167 nan 8.190 nan 0.000 0.509 114 L N 6.977 128.415 121.223 0.358 0.000 2.278 114 L HA 0.385 4.691 4.340 -0.056 0.000 0.287 114 L C -0.233 176.834 176.870 0.328 0.000 1.072 114 L CA -0.236 54.856 54.840 0.420 0.000 0.819 114 L CB 0.560 42.879 42.059 0.433 0.000 1.176 114 L HN 0.915 nan 8.230 nan 0.000 0.435 115 H N 3.022 122.264 119.070 0.287 0.000 2.469 115 H HA 0.573 5.096 4.556 -0.055 0.000 0.342 115 H C -0.160 175.439 175.328 0.451 0.000 1.115 115 H CA -0.343 55.897 56.048 0.321 0.000 1.204 115 H CB 1.872 31.752 29.762 0.197 0.000 1.492 115 H HN 0.610 nan 8.280 nan 0.000 0.499 116 G N 3.192 112.016 108.800 0.038 0.000 2.422 116 G HA2 0.276 4.202 3.960 -0.056 0.000 0.317 116 G HA3 0.276 4.202 3.960 -0.056 0.000 0.317 116 G C -1.135 173.605 174.900 -0.267 0.000 1.210 116 G CA -0.642 44.426 45.100 -0.053 0.000 0.930 116 G HN 0.712 nan 8.290 nan 0.000 0.468 117 D N 2.023 122.386 120.400 -0.062 0.000 2.412 117 D HA 0.430 5.036 4.640 -0.056 0.000 0.224 117 D C -0.253 176.069 176.300 0.037 0.000 1.093 117 D CA -0.160 53.920 54.000 0.133 0.000 0.850 117 D CB 1.405 42.361 40.800 0.260 0.000 1.046 117 D HN 0.137 nan 8.370 nan 0.000 0.507 118 V N 3.803 123.721 119.914 0.007 0.000 2.555 118 V HA 0.530 4.617 4.120 -0.056 0.000 0.302 118 V C -0.564 175.527 176.094 -0.004 0.000 1.038 118 V CA -0.881 61.364 62.300 -0.093 0.000 0.887 118 V CB 1.447 33.152 31.823 -0.197 0.000 0.991 118 V HN 0.482 nan 8.190 nan 0.000 0.434 119 W N 2.181 123.334 121.300 -0.246 0.000 2.573 119 W HA 0.803 5.429 4.660 -0.057 0.000 0.326 119 W C -0.007 176.415 176.519 -0.162 0.000 1.049 119 W CA -0.608 56.622 57.345 -0.191 0.000 1.220 119 W CB 1.914 31.285 29.460 -0.148 0.000 1.373 119 W HN 0.689 nan 8.180 nan 0.000 0.507 120 A N 4.066 126.916 122.820 0.050 0.000 2.374 120 A HA 0.832 5.118 4.320 -0.056 0.000 0.305 120 A C -1.982 175.646 177.584 0.074 0.000 1.053 120 A CA -0.758 51.323 52.037 0.073 0.000 0.726 120 A CB 1.259 20.313 19.000 0.089 0.000 1.229 120 A HN 0.760 nan 8.150 nan 0.000 0.431 121 L N 3.171 124.465 121.223 0.119 0.000 2.457 121 L HA 0.674 4.981 4.340 -0.056 0.000 0.266 121 L C 0.008 176.960 176.870 0.136 0.000 0.979 121 L CA -0.379 54.527 54.840 0.110 0.000 0.857 121 L CB 1.420 43.549 42.059 0.117 0.000 1.213 121 L HN 0.869 nan 8.230 nan 0.000 0.418 122 G N 4.014 112.906 108.800 0.153 0.000 2.372 122 G HA2 0.598 4.525 3.960 -0.056 0.000 0.323 122 G HA3 0.598 4.525 3.960 -0.056 0.000 0.323 122 G C -0.911 174.144 174.900 0.258 0.000 1.152 122 G CA -0.381 44.894 45.100 0.291 0.000 0.906 122 G HN 0.539 nan 8.290 nan 0.000 0.460 123 V N -0.113 119.912 119.914 0.185 0.000 3.078 123 V HA 0.640 4.726 4.120 -0.056 0.000 0.311 123 V C 0.290 176.314 176.094 -0.117 0.000 1.138 123 V CA -1.175 61.164 62.300 0.065 0.000 1.007 123 V CB 1.367 33.200 31.823 0.018 0.000 1.045 123 V HN 0.982 nan 8.190 nan 0.000 0.432 124 N N -0.275 118.396 118.700 -0.048 0.000 2.741 124 N HA -0.185 4.522 4.740 -0.056 0.000 0.250 124 N C -0.892 174.514 175.510 -0.174 0.000 1.115 124 N CA 0.703 53.693 53.050 -0.100 0.000 0.724 124 N CB -1.321 37.091 38.487 -0.126 0.000 1.090 124 N HN 0.655 nan 8.380 nan 0.000 0.558 125 F N 1.174 121.118 119.950 -0.010 0.000 2.467 125 F HA 0.253 4.759 4.527 -0.035 0.000 0.362 125 F C -1.589 174.198 175.800 -0.022 0.000 1.090 125 F CA -1.906 56.075 58.000 -0.031 0.000 1.202 125 F CB 0.373 39.316 39.000 -0.097 0.000 1.113 125 F HN -0.167 nan 8.300 nan 0.000 0.541 126 P HA -0.008 nan 4.420 nan 0.000 0.261 126 P C -2.038 175.307 177.300 0.075 0.000 1.183 126 P CA -0.763 62.384 63.100 0.079 0.000 0.761 126 P CB 0.331 32.066 31.700 0.058 0.000 0.785 127 P HA -0.180 nan 4.420 nan 0.000 0.218 127 P C 0.782 178.095 177.300 0.022 0.000 1.146 127 P CA 1.461 64.593 63.100 0.052 0.000 0.813 127 P CB -0.185 31.545 31.700 0.051 0.000 0.778 128 N N -1.401 117.307 118.700 0.013 0.000 2.270 128 N HA 0.070 4.777 4.740 -0.056 0.000 0.198 128 N C 0.818 176.309 175.510 -0.030 0.000 1.117 128 N CA 0.063 53.109 53.050 -0.006 0.000 0.845 128 N CB -0.639 37.848 38.487 0.001 0.000 0.980 128 N HN -0.065 nan 8.380 nan 0.000 0.486 129 G N 1.397 110.176 108.800 -0.035 0.000 2.599 129 G HA2 0.273 4.200 3.960 -0.056 0.000 0.264 129 G HA3 0.273 4.200 3.960 -0.056 0.000 0.264 129 G C -1.406 173.376 174.900 -0.197 0.000 1.200 129 G CA -1.074 43.971 45.100 -0.093 0.000 0.896 129 G HN -0.004 nan 8.290 nan 0.000 0.536 130 P HA -0.075 nan 4.420 nan 0.000 0.222 130 P C 1.839 178.893 177.300 -0.410 0.000 1.147 130 P CA 0.416 63.271 63.100 -0.409 0.000 0.790 130 P CB 0.176 31.511 31.700 -0.609 0.000 0.780 131 V N -0.066 119.556 119.914 -0.487 0.000 2.283 131 V HA -0.177 3.909 4.120 -0.056 0.000 0.243 131 V C 2.573 178.510 176.094 -0.262 0.000 1.039 131 V CA 1.698 63.728 62.300 -0.451 0.000 1.016 131 V CB -1.049 30.338 31.823 -0.727 0.000 0.650 131 V HN 0.024 nan 8.190 nan 0.000 0.449 132 M N -0.552 118.928 119.600 -0.200 0.000 2.394 132 M HA 0.007 4.453 4.480 -0.056 0.000 0.264 132 M C 1.609 177.867 176.300 -0.070 0.000 1.073 132 M CA 1.240 56.484 55.300 -0.094 0.000 1.111 132 M CB -0.891 31.688 32.600 -0.035 0.000 1.401 132 M HN 0.190 nan 8.290 nan 0.000 0.448 133 K N 0.149 120.493 120.400 -0.094 0.000 2.387 133 K HA 0.140 4.426 4.320 -0.056 0.000 0.198 133 K C 0.079 176.635 176.600 -0.072 0.000 1.022 133 K CA -0.091 56.151 56.287 -0.074 0.000 1.128 133 K CB -0.759 31.697 32.500 -0.072 0.000 0.853 133 K HN 0.492 nan 8.250 nan 0.000 0.523 134 N N 1.957 120.611 118.700 -0.075 0.000 2.714 134 N HA -0.208 4.499 4.740 -0.056 0.000 0.253 134 N C -0.514 174.976 175.510 -0.033 0.000 1.024 134 N CA 0.322 53.356 53.050 -0.025 0.000 0.726 134 N CB -0.399 38.101 38.487 0.021 0.000 0.908 134 N HN 0.323 nan 8.380 nan 0.000 0.542 135 E N -0.028 120.122 120.200 -0.083 0.000 2.481 135 E HA 0.209 4.526 4.350 -0.056 0.000 0.198 135 E C 0.231 176.798 176.600 -0.055 0.000 1.027 135 E CA -0.088 56.267 56.400 -0.075 0.000 0.900 135 E CB 0.451 30.089 29.700 -0.103 0.000 0.993 135 E HN 0.469 nan 8.360 nan 0.000 0.482 136 I N 1.296 121.840 120.570 -0.043 0.000 2.441 136 I HA -0.029 4.107 4.170 -0.056 0.000 0.287 136 I C 1.198 177.360 176.117 0.077 0.000 1.049 136 I CA -0.237 61.079 61.300 0.026 0.000 1.381 136 I CB 1.408 39.426 38.000 0.029 0.000 1.409 136 I HN -0.104 nan 8.210 nan 0.000 0.523 137 V N 6.269 126.230 119.914 0.078 0.000 2.426 137 V HA 0.082 4.168 4.120 -0.056 0.000 0.242 137 V C 0.387 176.546 176.094 0.108 0.000 1.036 137 V CA 1.161 63.504 62.300 0.071 0.000 1.044 137 V CB -0.217 31.622 31.823 0.026 0.000 0.688 137 V HN 0.896 nan 8.190 nan 0.000 0.462 138 M N -0.892 118.791 119.600 0.139 0.000 2.833 138 M HA 0.536 4.983 4.480 -0.056 0.000 0.270 138 M C -1.432 174.988 176.300 0.200 0.000 1.209 138 M CA -0.753 54.637 55.300 0.150 0.000 0.826 138 M CB 1.910 34.564 32.600 0.090 0.000 1.657 138 M HN 0.113 nan 8.290 nan 0.000 0.492 139 E N 0.298 120.582 120.200 0.141 0.000 2.204 139 E HA 0.469 4.785 4.350 -0.056 0.000 0.276 139 E C -1.186 175.403 176.600 -0.019 0.000 0.974 139 E CA -0.830 55.552 56.400 -0.030 0.000 0.815 139 E CB 1.627 31.214 29.700 -0.188 0.000 1.119 139 E HN 0.580 nan 8.360 nan 0.000 0.393 140 E N 2.382 122.561 120.200 -0.034 0.000 2.371 140 E HA 0.203 4.519 4.350 -0.056 0.000 0.257 140 E C -1.925 174.660 176.600 -0.025 0.000 1.134 140 E CA -1.800 54.606 56.400 0.010 0.000 0.919 140 E CB 0.182 29.897 29.700 0.025 0.000 1.025 140 E HN 0.486 nan 8.360 nan 0.000 0.438 141 P HA 0.131 nan 4.420 nan 0.000 0.270 141 P C -1.121 176.189 177.300 0.015 0.000 1.227 141 P CA -0.003 63.111 63.100 0.023 0.000 0.788 141 P CB 0.593 32.312 31.700 0.031 0.000 0.926 142 A N 0.572 123.435 122.820 0.071 0.000 2.587 142 A HA 0.572 4.859 4.320 -0.056 0.000 0.293 142 A C -1.057 176.626 177.584 0.166 0.000 1.087 142 A CA -0.542 51.541 52.037 0.075 0.000 0.692 142 A CB 1.482 20.499 19.000 0.028 0.000 1.291 142 A HN 0.436 nan 8.150 nan 0.000 0.407 143 E N 1.157 121.446 120.200 0.148 0.000 2.165 143 E HA 0.320 4.636 4.350 -0.056 0.000 0.266 143 E C -1.140 175.603 176.600 0.238 0.000 0.889 143 E CA -0.258 56.266 56.400 0.205 0.000 0.756 143 E CB 2.135 31.925 29.700 0.151 0.000 1.131 143 E HN 0.686 nan 8.360 nan 0.000 0.411 144 E N 2.004 122.373 120.200 0.282 0.000 2.175 144 E HA 0.291 4.607 4.350 -0.056 0.000 0.278 144 E C -0.966 175.710 176.600 0.126 0.000 0.969 144 E CA -0.408 56.123 56.400 0.217 0.000 0.796 144 E CB 1.062 30.933 29.700 0.285 0.000 1.104 144 E HN 0.150 nan 8.360 nan 0.000 0.395 145 T N 4.905 119.512 114.554 0.088 0.000 2.767 145 T HA 0.430 4.747 4.350 -0.056 0.000 0.284 145 T C -0.623 173.917 174.700 -0.267 0.000 0.973 145 T CA -0.462 61.527 62.100 -0.185 0.000 0.996 145 T CB 0.330 69.256 68.868 0.096 0.000 0.927 145 T HN 0.310 nan 8.240 nan 0.000 0.456 146 L N 3.665 124.480 121.223 -0.681 0.000 2.365 146 L HA 0.734 5.041 4.340 -0.056 0.000 0.273 146 L C 0.322 176.906 176.870 -0.477 0.000 1.000 146 L CA -0.602 53.918 54.840 -0.534 0.000 0.819 146 L CB 2.234 43.885 42.059 -0.681 0.000 1.284 146 L HN 0.767 nan 8.230 nan 0.000 0.418 147 T N -0.417 114.028 114.554 -0.182 0.000 2.956 147 T HA 0.814 5.130 4.350 -0.056 0.000 0.312 147 T C -0.441 174.204 174.700 -0.092 0.000 1.151 147 T CA -0.818 61.271 62.100 -0.017 0.000 1.024 147 T CB 1.688 70.662 68.868 0.176 0.000 1.140 147 T HN 0.696 nan 8.240 nan 0.000 0.473 148 A N 2.556 125.319 122.820 -0.095 0.000 2.488 148 A HA 0.618 4.905 4.320 -0.056 0.000 0.249 148 A C 0.307 177.825 177.584 -0.111 0.000 1.083 148 A CA -0.164 51.783 52.037 -0.151 0.000 0.768 148 A CB 0.093 19.008 19.000 -0.141 0.000 1.017 148 A HN 0.895 nan 8.150 nan 0.000 0.496 149 K N 2.022 122.325 120.400 -0.162 0.000 2.561 149 K HA 0.232 4.519 4.320 -0.056 0.000 0.254 149 K C -0.527 175.973 176.600 -0.166 0.000 0.942 149 K CA -0.457 55.751 56.287 -0.132 0.000 0.818 149 K CB 0.924 33.363 32.500 -0.102 0.000 1.306 149 K HN 0.874 nan 8.250 nan 0.000 0.435 150 N N 2.067 120.710 118.700 -0.095 0.000 2.710 150 N HA -0.285 4.422 4.740 -0.056 0.000 0.249 150 N C 0.501 175.965 175.510 -0.077 0.000 1.059 150 N CA 0.881 53.890 53.050 -0.069 0.000 0.720 150 N CB -0.795 37.665 38.487 -0.044 0.000 0.983 150 N HN 1.044 nan 8.380 nan 0.000 0.544 151 G N -2.461 106.288 108.800 -0.085 0.000 2.176 151 G HA2 -0.273 3.653 3.960 -0.056 0.000 0.253 151 G HA3 -0.273 3.653 3.960 -0.056 0.000 0.253 151 G C 0.173 175.025 174.900 -0.080 0.000 0.979 151 G CA 0.499 45.561 45.100 -0.064 0.000 0.641 151 G HN 1.131 nan 8.290 nan 0.000 0.530 152 V N -2.366 117.452 119.914 -0.159 0.000 3.113 152 V HA 0.917 5.004 4.120 -0.056 0.000 0.316 152 V C 0.141 176.064 176.094 -0.285 0.000 1.125 152 V CA -1.444 60.750 62.300 -0.176 0.000 1.026 152 V CB 2.057 33.772 31.823 -0.180 0.000 1.080 152 V HN 0.847 nan 8.190 nan 0.000 0.444 153 L N 2.435 123.506 121.223 -0.254 0.000 2.276 153 L HA 0.712 5.019 4.340 -0.056 0.000 0.286 153 L C -0.415 176.402 176.870 -0.089 0.000 1.061 153 L CA 0.163 54.858 54.840 -0.242 0.000 0.807 153 L CB 1.177 43.016 42.059 -0.366 0.000 1.177 153 L HN 0.647 nan 8.230 nan 0.000 0.429 154 V N 4.707 124.494 119.914 -0.211 0.000 2.459 154 V HA 0.783 4.869 4.120 -0.056 0.000 0.295 154 V C 0.515 176.395 176.094 -0.357 0.000 1.029 154 V CA -0.391 61.717 62.300 -0.320 0.000 0.874 154 V CB 1.307 32.844 31.823 -0.477 0.000 0.985 154 V HN 0.911 nan 8.190 nan 0.000 0.438 155 G N 3.227 111.839 108.800 -0.313 0.000 2.461 155 G HA2 0.735 4.662 3.960 -0.056 0.000 0.323 155 G HA3 0.735 4.662 3.960 -0.056 0.000 0.323 155 G C -1.357 173.228 174.900 -0.525 0.000 1.229 155 G CA -0.384 44.557 45.100 -0.265 0.000 0.941 155 G HN 0.420 nan 8.290 nan 0.000 0.477 156 F N 0.702 120.690 119.950 0.064 0.000 2.482 156 F HA 0.578 5.067 4.527 -0.065 0.000 0.331 156 F C 0.150 175.988 175.800 0.063 0.000 1.115 156 F CA -0.901 57.140 58.000 0.068 0.000 0.955 156 F CB 2.463 41.508 39.000 0.076 0.000 1.136 156 F HN 0.521 nan 8.300 nan 0.000 0.452 157 C N 5.674 125.097 119.300 0.203 0.000 2.679 157 C HA 0.526 4.952 4.460 -0.056 0.000 0.354 157 C C -2.799 172.215 174.990 0.040 0.000 1.067 157 C CA -2.014 57.069 59.018 0.109 0.000 1.317 157 C CB 0.604 28.367 27.740 0.039 0.000 1.843 157 C HN 0.528 nan 8.230 nan 0.000 0.459 158 P HA 0.258 nan 4.420 nan 0.000 0.268 158 P C -0.960 176.270 177.300 -0.117 0.000 1.205 158 P CA 0.361 63.381 63.100 -0.132 0.000 0.771 158 P CB 0.477 32.081 31.700 -0.160 0.000 0.858 159 K N 1.781 122.102 120.400 -0.131 0.000 2.345 159 K HA 0.730 5.017 4.320 -0.056 0.000 0.255 159 K C -0.729 175.784 176.600 -0.145 0.000 0.934 159 K CA -0.717 55.469 56.287 -0.167 0.000 0.801 159 K CB 2.589 35.034 32.500 -0.091 0.000 1.137 159 K HN 0.414 nan 8.250 nan 0.000 0.424 160 A N 3.523 126.197 122.820 -0.245 0.000 2.330 160 A HA 0.659 4.945 4.320 -0.056 0.000 0.313 160 A C -1.508 176.036 177.584 -0.068 0.000 1.124 160 A CA -0.649 51.370 52.037 -0.029 0.000 0.774 160 A CB 0.459 19.419 19.000 -0.066 0.000 1.198 160 A HN 0.606 nan 8.150 nan 0.000 0.465 161 Y N 2.639 123.183 120.300 0.407 0.000 2.328 161 Y HA 0.377 4.890 4.550 -0.062 0.000 0.337 161 Y C 0.232 176.304 175.900 0.287 0.000 0.966 161 Y CA -0.836 57.472 58.100 0.348 0.000 1.136 161 Y CB 1.694 40.385 38.460 0.385 0.000 1.170 161 Y HN 0.586 nan 8.280 nan 0.000 0.470 162 L N 5.735 127.092 121.223 0.223 0.000 2.360 162 L HA 0.347 4.653 4.340 -0.056 0.000 0.276 162 L C -0.784 176.064 176.870 -0.037 0.000 1.121 162 L CA 0.213 54.960 54.840 -0.155 0.000 0.845 162 L CB 0.140 42.108 42.059 -0.152 0.000 1.143 162 L HN 0.697 nan 8.230 nan 0.000 0.452 163 L N 5.000 126.161 121.223 -0.103 0.000 2.400 163 L HA 0.318 4.625 4.340 -0.056 0.000 0.264 163 L C 1.495 178.327 176.870 -0.064 0.000 1.061 163 L CA -0.765 54.047 54.840 -0.046 0.000 0.799 163 L CB 0.814 42.854 42.059 -0.032 0.000 1.240 163 L HN 0.604 nan 8.230 nan 0.000 0.461 164 K N 0.529 120.903 120.400 -0.044 0.000 2.152 164 K HA -0.172 4.115 4.320 -0.056 0.000 0.206 164 K C 1.065 177.641 176.600 -0.041 0.000 1.048 164 K CA 1.652 57.915 56.287 -0.039 0.000 0.933 164 K CB -0.111 32.368 32.500 -0.035 0.000 0.721 164 K HN 0.690 nan 8.250 nan 0.000 0.447 165 D N -1.024 119.352 120.400 -0.041 0.000 2.349 165 D HA 0.003 4.610 4.640 -0.056 0.000 0.224 165 D C 1.096 177.373 176.300 -0.038 0.000 1.029 165 D CA 0.820 54.802 54.000 -0.031 0.000 0.879 165 D CB 0.214 41.004 40.800 -0.018 0.000 0.906 165 D HN 0.267 nan 8.370 nan 0.000 0.528 166 G N -0.054 108.703 108.800 -0.073 0.000 2.195 166 G HA2 -0.288 3.638 3.960 -0.056 0.000 0.246 166 G HA3 -0.288 3.638 3.960 -0.056 0.000 0.246 166 G C 0.481 175.286 174.900 -0.158 0.000 0.984 166 G CA 0.467 45.503 45.100 -0.106 0.000 0.633 166 G HN 0.838 nan 8.290 nan 0.000 0.525 167 S N -0.694 114.944 115.700 -0.104 0.000 2.655 167 S HA 0.745 5.182 4.470 -0.056 0.000 0.265 167 S C -0.172 174.338 174.600 -0.151 0.000 1.240 167 S CA -0.532 57.644 58.200 -0.040 0.000 0.986 167 S CB 1.359 64.597 63.200 0.063 0.000 0.985 167 S HN 0.447 nan 8.310 nan 0.000 0.562 168 Y N -0.265 120.138 120.300 0.171 0.000 2.409 168 Y HA 0.533 5.048 4.550 -0.057 0.000 0.339 168 Y C -0.679 175.420 175.900 0.332 0.000 1.033 168 Y CA -0.760 57.480 58.100 0.233 0.000 1.094 168 Y CB 1.580 40.157 38.460 0.196 0.000 1.210 168 Y HN 0.779 nan 8.280 nan 0.000 0.456 169 Y N 4.919 125.457 120.300 0.397 0.000 2.350 169 Y HA 0.450 4.972 4.550 -0.046 0.000 0.338 169 Y C -1.446 174.746 175.900 0.485 0.000 0.961 169 Y CA -1.639 56.647 58.100 0.311 0.000 1.100 169 Y CB 0.584 39.166 38.460 0.203 0.000 1.179 169 Y HN 0.537 nan 8.280 nan 0.000 0.454 170 Y N 3.245 123.538 120.300 -0.012 0.000 2.528 170 Y HA 1.011 5.514 4.550 -0.077 0.000 0.335 170 Y C -0.383 175.467 175.900 -0.083 0.000 1.093 170 Y CA -1.493 56.615 58.100 0.014 0.000 1.134 170 Y CB 1.648 40.089 38.460 -0.033 0.000 1.253 170 Y HN 0.801 nan 8.280 nan 0.000 0.478 171 G N 0.606 109.492 108.800 0.144 0.000 2.672 171 G HA2 0.428 4.355 3.960 -0.056 0.000 0.292 171 G HA3 0.428 4.355 3.960 -0.056 0.000 0.292 171 G C -2.205 172.616 174.900 -0.132 0.000 1.375 171 G CA -1.085 43.933 45.100 -0.138 0.000 0.890 171 G HN 0.817 nan 8.290 nan 0.000 0.476 172 H N 0.751 119.765 119.070 -0.094 0.000 2.511 172 H HA 0.376 4.932 4.556 0.000 0.000 0.328 172 H C -0.472 174.810 175.328 -0.077 0.000 1.044 172 H CA -0.356 55.675 56.048 -0.029 0.000 1.212 172 H CB 2.091 31.864 29.762 0.019 0.000 1.428 172 H HN 0.418 nan 8.280 nan 0.000 0.483 173 M N 2.924 122.553 119.600 0.048 0.000 2.238 173 M HA 0.272 4.719 4.480 -0.056 0.000 0.350 173 M C -0.930 175.409 176.300 0.065 0.000 1.138 173 M CA -0.173 55.127 55.300 0.001 0.000 1.040 173 M CB 0.855 33.423 32.600 -0.053 0.000 1.639 173 M HN 0.383 nan 8.290 nan 0.000 0.451 174 T N 3.296 117.863 114.554 0.021 0.000 2.824 174 T HA 0.554 4.871 4.350 -0.056 0.000 0.282 174 T C -1.003 173.638 174.700 -0.098 0.000 0.993 174 T CA -0.575 61.521 62.100 -0.007 0.000 0.967 174 T CB 1.640 70.570 68.868 0.103 0.000 0.960 174 T HN 0.682 nan 8.240 nan 0.000 0.441 175 T N 3.024 117.479 114.554 -0.166 0.000 2.848 175 T HA 0.547 4.864 4.350 -0.056 0.000 0.285 175 T C -0.786 173.860 174.700 -0.090 0.000 0.995 175 T CA -0.539 61.411 62.100 -0.251 0.000 0.970 175 T CB 0.842 69.357 68.868 -0.588 0.000 0.976 175 T HN 0.441 nan 8.240 nan 0.000 0.441 176 F N 2.494 122.246 119.950 -0.329 0.000 2.415 176 F HA 0.480 4.974 4.527 -0.055 0.000 0.348 176 F C -0.478 175.224 175.800 -0.163 0.000 1.119 176 F CA -1.050 56.841 58.000 -0.183 0.000 1.069 176 F CB 1.005 39.973 39.000 -0.053 0.000 1.124 176 F HN 0.520 nan 8.300 nan 0.000 0.472 177 Y N 2.719 123.227 120.300 0.347 0.000 2.352 177 Y HA 0.534 5.053 4.550 -0.052 0.000 0.339 177 Y C -0.105 176.052 175.900 0.428 0.000 0.992 177 Y CA -0.997 57.401 58.100 0.497 0.000 1.100 177 Y CB 1.589 40.395 38.460 0.578 0.000 1.192 177 Y HN 0.424 nan 8.280 nan 0.000 0.458 178 R N 2.015 122.880 120.500 0.608 0.000 2.502 178 R HA 0.413 4.719 4.340 -0.056 0.000 0.298 178 R C -0.801 175.725 176.300 0.377 0.000 1.018 178 R CA -0.476 55.892 56.100 0.446 0.000 0.899 178 R CB 1.550 32.019 30.300 0.281 0.000 1.181 178 R HN 0.762 nan 8.270 nan 0.000 0.444 179 S N 2.456 118.294 115.700 0.230 0.000 2.562 179 S HA 0.082 4.519 4.470 -0.056 0.000 0.281 179 S C 0.593 175.231 174.600 0.064 0.000 1.333 179 S CA 0.008 58.195 58.200 -0.021 0.000 1.052 179 S CB 0.816 63.777 63.200 -0.399 0.000 0.884 179 S HN 0.677 nan 8.310 nan 0.000 0.506 180 K N 2.047 122.476 120.400 0.048 0.000 2.404 180 K HA 0.132 4.419 4.320 -0.056 0.000 0.194 180 K C 0.359 176.965 176.600 0.009 0.000 1.023 180 K CA 0.088 56.394 56.287 0.032 0.000 1.094 180 K CB 0.172 32.684 32.500 0.020 0.000 0.841 180 K HN 0.454 nan 8.250 nan 0.000 0.523 181 K N 1.165 121.557 120.400 -0.013 0.000 2.312 181 K HA 0.066 4.353 4.320 -0.056 0.000 0.287 181 K C 1.005 177.606 176.600 0.001 0.000 1.062 181 K CA -0.061 56.218 56.287 -0.013 0.000 0.934 181 K CB 1.095 33.575 32.500 -0.035 0.000 1.027 181 K HN -0.115 nan 8.250 nan 0.000 0.478 182 S N 3.081 118.787 115.700 0.010 0.000 2.377 182 S HA -0.169 4.268 4.470 -0.056 0.000 0.224 182 S C 1.489 176.102 174.600 0.021 0.000 1.042 182 S CA 2.049 60.259 58.200 0.017 0.000 1.086 182 S CB -0.399 62.809 63.200 0.014 0.000 0.995 182 S HN 0.886 nan 8.310 nan 0.000 0.428 183 G N 0.425 109.235 108.800 0.016 0.000 3.141 183 G HA2 0.170 4.097 3.960 -0.056 0.000 0.218 183 G HA3 0.170 4.097 3.960 -0.056 0.000 0.218 183 G C 0.258 175.174 174.900 0.026 0.000 1.170 183 G CA -0.316 44.795 45.100 0.018 0.000 0.769 183 G HN 0.624 nan 8.290 nan 0.000 0.546 184 Q N 1.439 121.259 119.800 0.033 0.000 2.255 184 Q HA 0.145 4.451 4.340 -0.056 0.000 0.280 184 Q C -2.054 174.007 176.000 0.101 0.000 1.068 184 Q CA -1.353 54.477 55.803 0.045 0.000 0.911 184 Q CB 0.636 29.373 28.738 -0.003 0.000 1.157 184 Q HN 0.076 nan 8.270 nan 0.000 0.380 185 P HA -0.011 nan 4.420 nan 0.000 0.269 185 P C -0.792 176.543 177.300 0.058 0.000 1.209 185 P CA 0.122 63.244 63.100 0.037 0.000 0.776 185 P CB 0.512 32.213 31.700 0.002 0.000 0.876 186 L N 4.386 125.570 121.223 -0.066 0.000 2.436 186 L HA 0.351 4.658 4.340 -0.056 0.000 0.265 186 L C -1.459 175.286 176.870 -0.208 0.000 1.168 186 L CA -1.674 52.994 54.840 -0.286 0.000 0.815 186 L CB 0.042 41.913 42.059 -0.313 0.000 1.109 186 L HN 0.367 nan 8.230 nan 0.000 0.462 187 P HA 0.200 nan 4.420 nan 0.000 0.279 187 P C -0.296 176.963 177.300 -0.068 0.000 1.276 187 P CA -0.431 62.580 63.100 -0.149 0.000 0.801 187 P CB 0.610 32.214 31.700 -0.159 0.000 1.127 188 G N -0.504 108.292 108.800 -0.007 0.000 2.616 188 G HA2 0.258 4.185 3.960 -0.056 0.000 0.268 188 G HA3 0.258 4.185 3.960 -0.056 0.000 0.268 188 G C -0.806 174.195 174.900 0.168 0.000 1.213 188 G CA -0.622 44.517 45.100 0.066 0.000 0.926 188 G HN 0.451 nan 8.290 nan 0.000 0.523 189 F N 2.618 122.570 119.950 0.003 0.000 2.608 189 F HA 0.294 4.785 4.527 -0.060 0.000 0.380 189 F C 0.927 176.722 175.800 -0.009 0.000 1.083 189 F CA 0.601 58.560 58.000 -0.068 0.000 1.266 189 F CB 0.239 39.177 39.000 -0.103 0.000 1.076 189 F HN 0.732 nan 8.300 nan 0.000 0.574 190 H N 3.470 121.929 119.070 -1.018 0.000 2.883 190 H HA 0.413 4.938 4.556 -0.053 0.000 0.277 190 H C -2.007 172.594 175.328 -1.211 0.000 1.451 190 H CA -1.246 54.285 56.048 -0.861 0.000 1.157 190 H CB 0.525 30.105 29.762 -0.303 0.000 1.851 190 H HN 0.481 nan 8.280 nan 0.000 0.566 191 F N -0.149 119.454 119.950 -0.578 0.000 2.577 191 F HA 0.662 5.154 4.527 -0.058 0.000 0.318 191 F C -0.050 175.500 175.800 -0.415 0.000 1.065 191 F CA -0.866 56.769 58.000 -0.609 0.000 0.929 191 F CB 2.199 40.696 39.000 -0.840 0.000 1.237 191 F HN 0.310 nan 8.300 nan 0.000 0.468 192 I N 2.243 122.779 120.570 -0.057 0.000 2.447 192 I HA 0.303 4.440 4.170 -0.056 0.000 0.287 192 I C -0.896 175.173 176.117 -0.080 0.000 1.023 192 I CA -0.922 60.319 61.300 -0.099 0.000 1.083 192 I CB 2.053 39.924 38.000 -0.214 0.000 1.245 192 I HN 0.558 nan 8.210 nan 0.000 0.434 193 K N 5.577 125.975 120.400 -0.004 0.000 2.172 193 K HA 0.543 4.829 4.320 -0.056 0.000 0.276 193 K C -0.941 175.543 176.600 -0.195 0.000 1.013 193 K CA -0.559 55.722 56.287 -0.009 0.000 0.913 193 K CB 1.290 33.798 32.500 0.015 0.000 1.055 193 K HN 0.540 nan 8.250 nan 0.000 0.461 194 H N 1.822 120.941 119.070 0.082 0.000 2.690 194 H HA 0.368 4.891 4.556 -0.054 0.000 0.368 194 H C -0.940 174.421 175.328 0.055 0.000 1.150 194 H CA -0.927 55.169 56.048 0.080 0.000 1.174 194 H CB 2.447 32.245 29.762 0.059 0.000 1.684 194 H HN 0.552 nan 8.280 nan 0.000 0.538 195 R N 2.861 123.470 120.500 0.181 0.000 2.502 195 R HA 0.339 4.646 4.340 -0.056 0.000 0.298 195 R C -1.701 174.589 176.300 -0.017 0.000 1.018 195 R CA -0.655 55.483 56.100 0.063 0.000 0.899 195 R CB 1.346 31.663 30.300 0.028 0.000 1.181 195 R HN 0.548 nan 8.270 nan 0.000 0.444 196 L N 5.307 126.520 121.223 -0.017 0.000 2.313 196 L HA 0.615 4.922 4.340 -0.056 0.000 0.283 196 L C -1.390 175.443 176.870 -0.062 0.000 1.013 196 L CA -0.767 54.043 54.840 -0.050 0.000 0.816 196 L CB 1.861 43.922 42.059 0.003 0.000 1.236 196 L HN 0.365 nan 8.230 nan 0.000 0.419 197 V N 4.356 124.204 119.914 -0.109 0.000 2.638 197 V HA 0.361 4.447 4.120 -0.056 0.000 0.306 197 V C -0.610 175.448 176.094 -0.059 0.000 1.052 197 V CA -0.953 61.301 62.300 -0.076 0.000 0.885 197 V CB 2.066 33.820 31.823 -0.114 0.000 0.999 197 V HN 0.635 nan 8.190 nan 0.000 0.424 198 K N 2.288 122.681 120.400 -0.012 0.000 2.284 198 K HA 0.268 4.554 4.320 -0.056 0.000 0.287 198 K C 1.005 177.583 176.600 -0.038 0.000 1.081 198 K CA 0.061 56.337 56.287 -0.018 0.000 0.910 198 K CB 0.980 33.493 32.500 0.021 0.000 1.088 198 K HN 0.912 nan 8.250 nan 0.000 0.478 199 T N -0.030 114.489 114.554 -0.059 0.000 3.054 199 T HA 0.032 4.348 4.350 -0.056 0.000 0.259 199 T C 0.388 175.058 174.700 -0.051 0.000 1.092 199 T CA 0.337 62.406 62.100 -0.052 0.000 1.121 199 T CB 0.159 68.995 68.868 -0.053 0.000 0.912 199 T HN 0.350 nan 8.240 nan 0.000 0.489 200 K N 0.697 121.058 120.400 -0.066 0.000 2.525 200 K HA 0.658 4.944 4.320 -0.056 0.000 0.254 200 K C -1.976 174.566 176.600 -0.096 0.000 0.934 200 K CA -0.785 55.459 56.287 -0.072 0.000 0.802 200 K CB 3.249 35.709 32.500 -0.067 0.000 1.295 200 K HN -0.063 nan 8.250 nan 0.000 0.433 201 V N 2.251 122.104 119.914 -0.103 0.000 2.569 201 V HA 0.236 4.323 4.120 -0.056 0.000 0.301 201 V C -0.488 175.507 176.094 -0.165 0.000 1.044 201 V CA -0.853 61.365 62.300 -0.138 0.000 0.874 201 V CB 1.895 33.643 31.823 -0.126 0.000 1.002 201 V HN 0.710 nan 8.190 nan 0.000 0.424 202 E N 4.863 124.963 120.200 -0.166 0.000 2.283 202 E HA 0.395 4.712 4.350 -0.056 0.000 0.271 202 E C -2.507 173.950 176.600 -0.239 0.000 1.031 202 E CA -1.915 54.389 56.400 -0.161 0.000 0.868 202 E CB 1.286 30.922 29.700 -0.108 0.000 1.094 202 E HN 0.420 nan 8.360 nan 0.000 0.401 203 P HA -0.061 nan 4.420 nan 0.000 0.264 203 P C 0.362 177.503 177.300 -0.266 0.000 1.183 203 P CA 0.985 63.929 63.100 -0.260 0.000 0.763 203 P CB 0.309 31.905 31.700 -0.173 0.000 0.807 204 G N 2.594 111.176 108.800 -0.364 0.000 2.168 204 G HA2 -0.335 3.591 3.960 -0.056 0.000 0.257 204 G HA3 -0.335 3.591 3.960 -0.056 0.000 0.257 204 G C 0.484 175.300 174.900 -0.140 0.000 0.997 204 G CA 0.026 44.972 45.100 -0.257 0.000 0.708 204 G HN 0.529 nan 8.290 nan 0.000 0.520 205 F N -1.491 118.370 119.950 -0.148 0.000 3.100 205 F HA -0.314 4.181 4.527 -0.053 0.000 0.283 205 F C 2.057 177.826 175.800 -0.051 0.000 0.900 205 F CA 1.773 59.669 58.000 -0.174 0.000 1.010 205 F CB -1.575 37.324 39.000 -0.169 0.000 1.029 205 F HN 0.604 nan 8.300 nan 0.000 0.637 206 K N -0.389 120.029 120.400 0.029 0.000 2.288 206 K HA -0.022 4.265 4.320 -0.056 0.000 0.201 206 K C 0.896 177.531 176.600 0.058 0.000 1.048 206 K CA 1.008 57.311 56.287 0.026 0.000 0.956 206 K CB 0.448 32.928 32.500 -0.033 0.000 0.746 206 K HN 0.410 nan 8.250 nan 0.000 0.461 207 M N 1.486 121.095 119.600 0.016 0.000 2.371 207 M HA 0.303 4.749 4.480 -0.056 0.000 0.287 207 M C -2.167 174.071 176.300 -0.103 0.000 1.149 207 M CA -0.805 54.490 55.300 -0.008 0.000 0.929 207 M CB 2.514 35.097 32.600 -0.028 0.000 1.683 207 M HN -0.118 nan 8.290 nan 0.000 0.470 208 V N 3.755 123.564 119.914 -0.175 0.000 2.760 208 V HA 0.508 4.594 4.120 -0.056 0.000 0.309 208 V C -0.798 175.176 176.094 -0.200 0.000 1.077 208 V CA -0.746 61.382 62.300 -0.287 0.000 0.910 208 V CB 2.432 33.830 31.823 -0.709 0.000 1.008 208 V HN 0.831 nan 8.190 nan 0.000 0.424 209 E N 3.782 123.892 120.200 -0.152 0.000 2.166 209 E HA 0.607 4.924 4.350 -0.056 0.000 0.275 209 E C -0.959 175.572 176.600 -0.115 0.000 0.941 209 E CA -0.595 55.732 56.400 -0.121 0.000 0.784 209 E CB 1.986 31.635 29.700 -0.086 0.000 1.115 209 E HN 0.770 nan 8.360 nan 0.000 0.399 210 Q N 0.846 120.571 119.800 -0.125 0.000 2.389 210 Q HA 0.809 5.116 4.340 -0.056 0.000 0.277 210 Q C -1.553 174.334 176.000 -0.188 0.000 1.082 210 Q CA -1.233 54.500 55.803 -0.116 0.000 0.810 210 Q CB 2.151 30.862 28.738 -0.045 0.000 1.374 210 Q HN 0.425 nan 8.270 nan 0.000 0.422 211 A N 1.485 124.186 122.820 -0.199 0.000 2.386 211 A HA 0.668 4.955 4.320 -0.056 0.000 0.311 211 A C -1.312 176.103 177.584 -0.282 0.000 1.068 211 A CA -0.616 51.264 52.037 -0.260 0.000 0.743 211 A CB 2.025 20.887 19.000 -0.229 0.000 1.258 211 A HN 0.763 nan 8.150 nan 0.000 0.429 212 E N 1.302 121.371 120.200 -0.219 0.000 2.224 212 E HA 0.512 4.828 4.350 -0.056 0.000 0.265 212 E C -1.866 174.923 176.600 0.315 0.000 0.878 212 E CA -0.434 55.961 56.400 -0.009 0.000 0.759 212 E CB 1.236 31.015 29.700 0.131 0.000 1.164 212 E HN 0.564 nan 8.360 nan 0.000 0.414 213 Y N 0.729 121.120 120.300 0.152 0.000 2.352 213 Y HA 0.670 5.187 4.550 -0.055 0.000 0.339 213 Y C 0.097 176.075 175.900 0.129 0.000 0.992 213 Y CA -1.491 56.697 58.100 0.145 0.000 1.100 213 Y CB 1.985 40.497 38.460 0.088 0.000 1.192 213 Y HN 0.516 nan 8.280 nan 0.000 0.458 214 A N 1.931 124.909 122.820 0.263 0.000 2.459 214 A HA 0.820 5.106 4.320 -0.056 0.000 0.296 214 A C -0.932 176.648 177.584 -0.006 0.000 1.039 214 A CA -0.625 51.444 52.037 0.053 0.000 0.698 214 A CB 1.271 20.304 19.000 0.056 0.000 1.261 214 A HN 0.595 nan 8.150 nan 0.000 0.405 215 T N 1.656 116.158 114.554 -0.086 0.000 2.928 215 T HA 0.646 4.963 4.350 -0.056 0.000 0.296 215 T C 0.051 174.683 174.700 -0.114 0.000 1.000 215 T CA 0.123 62.168 62.100 -0.091 0.000 0.989 215 T CB 1.551 70.392 68.868 -0.044 0.000 1.005 215 T HN 1.389 nan 8.240 nan 0.000 0.442 216 A N 3.335 125.971 122.820 -0.306 0.000 2.371 216 A HA 0.725 5.011 4.320 -0.056 0.000 0.257 216 A C -0.137 177.425 177.584 -0.038 0.000 1.089 216 A CA -0.144 51.691 52.037 -0.336 0.000 0.794 216 A CB -0.178 18.155 19.000 -1.111 0.000 1.029 216 A HN 1.120 nan 8.150 nan 0.000 0.488 217 H N -1.850 117.211 119.070 -0.016 0.000 3.017 217 H HA 0.671 5.194 4.556 -0.056 0.000 0.346 217 H C -0.638 174.813 175.328 0.205 0.000 1.286 217 H CA -0.608 55.468 56.048 0.047 0.000 1.120 217 H CB 0.849 30.616 29.762 0.009 0.000 1.860 217 H HN 0.738 nan 8.280 nan 0.000 0.542 218 V N -1.882 118.161 119.914 0.215 0.000 3.345 218 V HA 0.466 4.552 4.120 -0.056 0.000 0.308 218 V C 0.358 176.632 176.094 0.300 0.000 1.168 218 V CA -1.006 61.464 62.300 0.283 0.000 1.024 218 V CB 1.485 33.442 31.823 0.223 0.000 1.211 218 V HN 1.057 nan 8.190 nan 0.000 0.461 219 C N 1.105 120.587 119.300 0.302 0.000 2.576 219 C HA 0.400 4.826 4.460 -0.056 0.000 0.401 219 C C 0.997 176.059 174.990 0.120 0.000 1.314 219 C CA 0.273 59.394 59.018 0.172 0.000 1.855 219 C CB -1.403 26.458 27.740 0.201 0.000 2.537 219 C HN 1.002 nan 8.230 nan 0.000 0.578 220 D N 3.341 123.785 120.400 0.072 0.000 2.340 220 D HA 0.201 4.808 4.640 -0.056 0.000 0.217 220 D C 0.389 176.704 176.300 0.025 0.000 1.081 220 D CA 0.158 54.185 54.000 0.045 0.000 0.842 220 D CB 0.085 40.898 40.800 0.022 0.000 0.934 220 D HN 0.582 nan 8.370 nan 0.000 0.511 221 L N 2.048 123.286 121.223 0.024 0.000 2.439 221 L HA 0.242 4.549 4.340 -0.056 0.000 0.269 221 L C -1.393 175.490 176.870 0.023 0.000 1.179 221 L CA -1.616 53.233 54.840 0.016 0.000 0.828 221 L CB -0.048 42.018 42.059 0.013 0.000 1.106 221 L HN -0.023 nan 8.230 nan 0.000 0.467 222 P HA 0.166 nan 4.420 nan 0.000 0.271 222 P C -0.989 176.321 177.300 0.017 0.000 1.244 222 P CA -0.274 62.835 63.100 0.015 0.000 0.793 222 P CB 0.826 32.531 31.700 0.008 0.000 0.984 223 K N 0.000 120.409 120.400 0.015 0.000 2.780 223 K HA 0.000 4.287 4.320 -0.056 0.000 0.191 223 K CA 0.000 56.295 56.287 0.013 0.000 0.838 223 K CB 0.000 32.509 32.500 0.015 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543