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 1dr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRSLNSIVAV CQNMGIGKDG NLPWPPLRNE YKYFQRMTST SHVEGKQNAV DATA SEQUENCE IMGKKTWFSI PEKNRPLKDR INIVLSRELK EAPKGAHYLS KSLDDALALL DATA SEQUENCE DSPELKSKVD MVWIVGGTAV YKAAMEKPIN HRLFVTRILH EFESDTFFPE DATA SEQUENCE IDYKDFKLLT EYPGVPADIQ EEDGIQYKFE VYQKSV 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.071 176.094 -0.039 0.000 1.182 1 V CA 0.000 62.275 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 2 R N 3.096 123.575 120.500 -0.036 0.000 2.075 2 R HA 0.534 4.686 4.340 -0.313 0.000 0.232 2 R C 1.140 177.420 176.300 -0.032 0.000 1.126 2 R CA 2.195 58.278 56.100 -0.028 0.000 0.963 2 R CB -0.878 nan 30.300 nan 0.000 0.858 2 R HN 2.461 nan 8.270 nan 0.000 0.435 3 S N -2.347 113.322 115.700 -0.052 0.000 2.552 3 S HA 0.633 4.916 4.470 -0.313 0.000 0.272 3 S C -0.911 173.613 174.600 -0.126 0.000 1.150 3 S CA -0.944 57.220 58.200 -0.061 0.000 0.849 3 S CB 0.985 64.169 63.200 -0.026 0.000 1.113 3 S HN 0.250 nan 8.310 nan 0.000 0.458 4 L N 1.881 122.986 121.223 -0.197 0.000 2.358 4 L HA 0.654 4.806 4.340 -0.313 0.000 0.268 4 L C -0.105 176.605 176.870 -0.267 0.000 1.032 4 L CA -0.982 53.660 54.840 -0.330 0.000 0.805 4 L CB 1.111 42.780 42.059 -0.650 0.000 1.253 4 L HN 0.718 nan 8.230 nan 0.000 0.452 5 N N 0.115 118.653 118.700 -0.270 0.000 2.225 5 N HA 0.438 4.991 4.740 -0.313 0.000 0.298 5 N C -1.522 174.113 175.510 0.209 0.000 1.076 5 N CA -0.434 52.519 53.050 -0.162 0.000 0.792 5 N CB 2.407 40.250 38.487 -1.073 0.000 1.498 5 N HN 0.431 nan 8.380 nan 0.000 0.474 6 S N 1.025 117.071 115.700 0.578 0.000 2.542 6 S HA 0.651 4.934 4.470 -0.313 0.000 0.293 6 S C -0.755 174.326 174.600 0.801 0.000 1.089 6 S CA -0.602 58.037 58.200 0.732 0.000 0.961 6 S CB 1.856 65.521 63.200 0.775 0.000 1.062 6 S HN 0.538 nan 8.310 nan 0.000 0.483 7 I N 2.466 123.496 120.570 0.767 0.000 2.656 7 I HA 0.816 4.798 4.170 -0.313 0.000 0.292 7 I C -1.442 174.981 176.117 0.511 0.000 1.144 7 I CA -0.521 61.150 61.300 0.620 0.000 1.038 7 I CB 1.561 39.837 38.000 0.460 0.000 1.244 7 I HN 0.491 nan 8.210 nan 0.000 0.420 8 V N 6.169 126.267 119.914 0.305 0.000 3.204 8 V HA 0.890 4.822 4.120 -0.313 0.000 0.298 8 V C -1.421 174.747 176.094 0.122 0.000 1.328 8 V CA -0.157 62.239 62.300 0.161 0.000 1.035 8 V CB 2.238 33.889 31.823 -0.287 0.000 1.095 8 V HN 0.898 nan 8.190 nan 0.000 0.442 9 A N 4.018 126.933 122.820 0.157 0.000 2.318 9 A HA 0.896 5.028 4.320 -0.313 0.000 0.317 9 A C -0.700 176.988 177.584 0.174 0.000 1.159 9 A CA -0.015 52.107 52.037 0.143 0.000 0.799 9 A CB 1.413 20.558 19.000 0.241 0.000 1.194 9 A HN 1.967 nan 8.150 nan 0.000 0.479 10 V N -0.309 119.616 119.914 0.017 0.000 3.001 10 V HA 0.803 4.735 4.120 -0.313 0.000 0.314 10 V C 0.096 176.210 176.094 0.035 0.000 1.099 10 V CA -0.930 61.426 62.300 0.093 0.000 0.989 10 V CB 0.810 32.623 31.823 -0.017 0.000 1.040 10 V HN 1.036 nan 8.190 nan 0.000 0.434 11 C N 1.824 121.243 119.300 0.199 0.000 2.548 11 C HA 0.454 4.727 4.460 -0.313 0.000 0.412 11 C C 1.906 177.000 174.990 0.173 0.000 1.588 11 C CA -0.237 58.901 59.018 0.200 0.000 1.861 11 C CB 0.786 28.751 27.740 0.375 0.000 1.983 11 C HN 1.059 nan 8.230 nan 0.000 0.497 12 Q N 1.098 120.995 119.800 0.161 0.000 2.152 12 Q HA -0.174 3.978 4.340 -0.313 0.000 0.206 12 Q C 1.407 177.491 176.000 0.140 0.000 0.985 12 Q CA 1.837 57.707 55.803 0.111 0.000 0.863 12 Q CB -0.217 28.550 28.738 0.049 0.000 0.904 12 Q HN 0.797 nan 8.270 nan 0.000 0.422 13 N N -0.904 117.919 118.700 0.206 0.000 2.320 13 N HA 0.052 4.605 4.740 -0.313 0.000 0.237 13 N C -0.271 175.438 175.510 0.332 0.000 1.129 13 N CA -0.041 53.148 53.050 0.232 0.000 0.854 13 N CB 0.620 39.262 38.487 0.259 0.000 1.083 13 N HN 0.075 nan 8.380 nan 0.000 0.504 14 M N -0.621 119.150 119.600 0.284 0.000 2.751 14 M HA -0.123 4.169 4.480 -0.313 0.000 0.199 14 M C 0.390 176.942 176.300 0.420 0.000 0.550 14 M CA 0.422 55.914 55.300 0.319 0.000 0.640 14 M CB -2.305 30.485 32.600 0.316 0.000 2.351 14 M HN 0.389 nan 8.290 nan 0.000 0.613 15 G N 0.954 109.944 108.800 0.316 0.000 2.444 15 G HA2 0.592 4.364 3.960 -0.313 0.000 0.268 15 G HA3 0.592 4.364 3.960 -0.313 0.000 0.268 15 G C 0.957 175.880 174.900 0.037 0.000 1.203 15 G CA -0.130 44.925 45.100 -0.075 0.000 0.835 15 G HN 0.735 nan 8.290 nan 0.000 0.543 16 I N -0.899 119.612 120.570 -0.098 0.000 4.240 16 I HA 0.581 4.563 4.170 -0.313 0.000 0.331 16 I C 0.561 176.556 176.117 -0.204 0.000 1.381 16 I CA -0.226 61.068 61.300 -0.009 0.000 1.136 16 I CB 0.787 38.874 38.000 0.145 0.000 1.137 16 I HN 0.643 nan 8.210 nan 0.000 0.411 17 G N 1.412 110.040 108.800 -0.288 0.000 2.523 17 G HA2 0.531 4.304 3.960 -0.313 0.000 0.291 17 G HA3 0.531 4.304 3.960 -0.313 0.000 0.291 17 G C -2.089 172.643 174.900 -0.279 0.000 1.450 17 G CA -0.790 44.121 45.100 -0.316 0.000 0.790 17 G HN 0.219 nan 8.290 nan 0.000 0.496 18 K N 0.401 120.655 120.400 -0.243 0.000 2.565 18 K HA 0.505 4.638 4.320 -0.313 0.000 0.251 18 K C -0.784 175.736 176.600 -0.133 0.000 0.956 18 K CA -0.347 55.839 56.287 -0.168 0.000 0.809 18 K CB 1.283 33.692 32.500 -0.151 0.000 1.267 18 K HN 0.428 nan 8.250 nan 0.000 0.438 19 D N 3.545 123.892 120.400 -0.089 0.000 2.772 19 D HA -0.189 4.264 4.640 -0.313 0.000 0.233 19 D C 0.676 176.928 176.300 -0.080 0.000 1.143 19 D CA 2.061 56.019 54.000 -0.070 0.000 0.700 19 D CB -1.345 39.417 40.800 -0.064 0.000 1.076 19 D HN 1.168 nan 8.370 nan 0.000 0.430 20 G N -0.946 107.805 108.800 -0.082 0.000 2.179 20 G HA2 -0.366 3.406 3.960 -0.313 0.000 0.260 20 G HA3 -0.366 3.406 3.960 -0.313 0.000 0.260 20 G C 0.279 175.113 174.900 -0.109 0.000 0.977 20 G CA 0.646 45.702 45.100 -0.073 0.000 0.641 20 G HN 0.708 nan 8.290 nan 0.000 0.533 21 N N -1.476 117.128 118.700 -0.160 0.000 3.343 21 N HA 0.713 5.265 4.740 -0.313 0.000 0.330 21 N C -0.072 175.237 175.510 -0.335 0.000 1.560 21 N CA -0.848 52.068 53.050 -0.224 0.000 0.752 21 N CB 0.654 39.010 38.487 -0.218 0.000 1.863 21 N HN 0.085 nan 8.380 nan 0.000 0.636 22 L N 1.766 122.708 121.223 -0.468 0.000 2.417 22 L HA 0.346 4.498 4.340 -0.313 0.000 0.268 22 L C -1.269 175.077 176.870 -0.873 0.000 1.158 22 L CA -1.344 53.001 54.840 -0.825 0.000 0.819 22 L CB 0.846 42.298 42.059 -1.011 0.000 1.112 22 L HN 0.609 nan 8.230 nan 0.000 0.458 23 P HA -0.077 nan 4.420 nan 0.000 0.226 23 P C -0.725 176.166 177.300 -0.681 0.000 1.153 23 P CA 0.809 63.513 63.100 -0.660 0.000 0.777 23 P CB 0.038 31.510 31.700 -0.380 0.000 0.794 24 W N -0.391 120.485 121.300 -0.706 0.000 2.639 24 W HA 0.680 5.152 4.660 -0.313 0.000 0.347 24 W C -2.518 173.773 176.519 -0.380 0.000 1.067 24 W CA -3.017 53.792 57.345 -0.894 0.000 1.218 24 W CB -1.091 27.691 29.460 -1.130 0.000 1.393 24 W HN -0.327 nan 8.180 nan 0.000 0.557 25 P HA 0.164 nan 4.420 nan 0.000 0.274 25 P C -2.311 175.028 177.300 0.064 0.000 1.264 25 P CA -0.974 62.123 63.100 -0.007 0.000 0.795 25 P CB -0.507 31.217 31.700 0.040 0.000 1.064 26 P HA 0.196 nan 4.420 nan 0.000 0.271 26 P C -0.812 176.536 177.300 0.079 0.000 1.220 26 P CA 0.405 63.524 63.100 0.032 0.000 0.768 26 P CB 0.210 31.886 31.700 -0.039 0.000 0.848 27 L N 3.827 125.115 121.223 0.107 0.000 2.313 27 L HA 0.383 4.535 4.340 -0.313 0.000 0.273 27 L C 1.945 178.894 176.870 0.131 0.000 1.028 27 L CA -0.580 54.311 54.840 0.085 0.000 0.871 27 L CB 1.000 43.039 42.059 -0.034 0.000 1.242 27 L HN 0.413 nan 8.230 nan 0.000 0.434 28 R N 2.248 122.826 120.500 0.130 0.000 2.097 28 R HA -0.198 3.954 4.340 -0.313 0.000 0.236 28 R C 1.570 177.997 176.300 0.213 0.000 1.135 28 R CA 2.086 58.281 56.100 0.158 0.000 0.934 28 R CB 0.071 30.442 30.300 0.118 0.000 0.846 28 R HN 0.697 nan 8.270 nan 0.000 0.431 29 N N 0.457 119.284 118.700 0.212 0.000 2.104 29 N HA -0.188 4.364 4.740 -0.313 0.000 0.190 29 N C 1.711 177.414 175.510 0.322 0.000 1.024 29 N CA 1.028 54.235 53.050 0.262 0.000 0.853 29 N CB -0.295 38.354 38.487 0.270 0.000 1.008 29 N HN 0.345 nan 8.380 nan 0.000 0.424 30 E N 0.541 120.890 120.200 0.249 0.000 2.077 30 E HA -0.178 3.985 4.350 -0.313 0.000 0.193 30 E C 1.775 178.574 176.600 0.331 0.000 0.989 30 E CA 0.788 57.306 56.400 0.197 0.000 0.800 30 E CB -0.230 29.357 29.700 -0.187 0.000 0.746 30 E HN 0.396 nan 8.360 nan 0.000 0.452 31 Y N 1.545 121.947 120.300 0.170 0.000 2.181 31 Y HA -0.162 4.204 4.550 -0.306 0.000 0.288 31 Y C 2.168 178.204 175.900 0.226 0.000 1.146 31 Y CA 1.754 59.964 58.100 0.183 0.000 1.164 31 Y CB 0.109 38.630 38.460 0.101 0.000 0.982 31 Y HN -0.058 nan 8.280 nan 0.000 0.515 32 K N -1.321 119.188 120.400 0.182 0.000 2.148 32 K HA -0.221 3.911 4.320 -0.313 0.000 0.204 32 K C 1.896 178.504 176.600 0.013 0.000 1.050 32 K CA 1.444 57.769 56.287 0.064 0.000 0.942 32 K CB -0.488 32.078 32.500 0.111 0.000 0.724 32 K HN 0.424 nan 8.250 nan 0.000 0.446 33 Y N 0.915 121.208 120.300 -0.012 0.000 2.163 33 Y HA -0.275 4.082 4.550 -0.322 0.000 0.288 33 Y C 2.059 177.836 175.900 -0.204 0.000 1.136 33 Y CA 1.459 59.496 58.100 -0.106 0.000 1.147 33 Y CB -0.376 38.033 38.460 -0.086 0.000 0.987 33 Y HN 0.052 nan 8.280 nan 0.000 0.509 34 F N 0.931 120.737 119.950 -0.240 0.000 2.102 34 F HA -0.214 4.129 4.527 -0.306 0.000 0.298 34 F C 2.221 177.681 175.800 -0.566 0.000 1.105 34 F CA 1.924 59.683 58.000 -0.402 0.000 1.239 34 F CB -0.676 38.184 39.000 -0.232 0.000 0.991 34 F HN 0.056 nan 8.300 nan 0.000 0.474 35 Q N 0.782 120.162 119.800 -0.699 0.000 2.002 35 Q HA -0.260 3.893 4.340 -0.313 0.000 0.204 35 Q C 2.484 178.108 176.000 -0.626 0.000 0.988 35 Q CA 2.154 57.545 55.803 -0.687 0.000 0.843 35 Q CB -0.816 27.674 28.738 -0.413 0.000 0.908 35 Q HN 0.525 nan 8.270 nan 0.000 0.420 36 R N -0.100 120.112 120.500 -0.480 0.000 2.080 36 R HA -0.153 4.000 4.340 -0.313 0.000 0.236 36 R C 2.307 178.281 176.300 -0.544 0.000 1.137 36 R CA 1.715 57.572 56.100 -0.404 0.000 0.943 36 R CB -0.082 30.048 30.300 -0.284 0.000 0.846 36 R HN 0.159 nan 8.270 nan 0.000 0.431 37 M N 0.548 119.674 119.600 -0.789 0.000 2.065 37 M HA -0.133 4.159 4.480 -0.313 0.000 0.259 37 M C 2.501 178.094 176.300 -1.179 0.000 1.069 37 M CA 2.481 57.208 55.300 -0.955 0.000 1.110 37 M CB -1.380 30.441 32.600 -1.300 0.000 1.328 37 M HN 0.399 nan 8.290 nan 0.000 0.405 38 T N -2.683 110.992 114.554 -1.466 0.000 2.951 38 T HA 0.006 4.169 4.350 -0.313 0.000 0.268 38 T C 1.916 176.159 174.700 -0.762 0.000 1.073 38 T CA 1.558 62.723 62.100 -1.558 0.000 1.134 38 T CB -0.341 67.626 68.868 -1.501 0.000 0.884 38 T HN 0.232 nan 8.240 nan 0.000 0.479 39 S N 0.982 116.337 115.700 -0.575 0.000 2.446 39 S HA 0.092 4.375 4.470 -0.313 0.000 0.225 39 S C 0.908 175.366 174.600 -0.237 0.000 1.016 39 S CA 0.270 58.274 58.200 -0.327 0.000 0.943 39 S CB -0.130 62.900 63.200 -0.282 0.000 0.786 39 S HN 0.582 nan 8.310 nan 0.000 0.508 40 T N 3.086 117.483 114.554 -0.262 0.000 2.739 40 T HA 0.352 4.514 4.350 -0.313 0.000 0.298 40 T C 0.023 174.522 174.700 -0.335 0.000 0.929 40 T CA -0.221 61.733 62.100 -0.244 0.000 1.014 40 T CB 0.770 69.512 68.868 -0.209 0.000 0.914 40 T HN 0.252 nan 8.240 nan 0.000 0.509 41 S N 2.891 118.399 115.700 -0.319 0.000 2.608 41 S HA 0.360 4.643 4.470 -0.313 0.000 0.291 41 S C -0.249 174.066 174.600 -0.475 0.000 1.146 41 S CA -0.808 57.183 58.200 -0.349 0.000 1.043 41 S CB 0.581 63.699 63.200 -0.137 0.000 1.037 41 S HN 0.753 nan 8.310 nan 0.000 0.520 42 H N 1.211 120.293 119.070 0.019 0.000 2.507 42 H HA 0.633 5.034 4.556 -0.258 0.000 0.271 42 H C -0.982 174.350 175.328 0.005 0.000 1.224 42 H CA -0.369 55.685 56.048 0.011 0.000 1.000 42 H CB 0.253 30.025 29.762 0.016 0.000 1.663 42 H HN 0.290 nan 8.280 nan 0.000 0.548 43 V N 1.519 121.459 119.914 0.043 0.000 2.739 43 V HA 0.028 3.960 4.120 -0.313 0.000 0.293 43 V C -0.327 175.770 176.094 0.006 0.000 1.199 43 V CA -1.198 61.121 62.300 0.032 0.000 0.931 43 V CB 2.220 34.062 31.823 0.031 0.000 1.052 43 V HN 0.646 nan 8.190 nan 0.000 0.441 44 E N 3.938 124.143 120.200 0.007 0.000 2.414 44 E HA 0.437 4.600 4.350 -0.313 0.000 0.263 44 E C 1.008 177.605 176.600 -0.005 0.000 1.000 44 E CA 0.627 57.026 56.400 -0.002 0.000 0.914 44 E CB 0.943 30.643 29.700 0.000 0.000 0.948 44 E HN 1.405 nan 8.360 nan 0.000 0.444 45 G N 3.093 111.887 108.800 -0.011 0.000 2.176 45 G HA2 -0.274 3.498 3.960 -0.313 0.000 0.253 45 G HA3 -0.274 3.498 3.960 -0.313 0.000 0.253 45 G C -0.130 174.761 174.900 -0.015 0.000 0.979 45 G CA 0.440 45.533 45.100 -0.011 0.000 0.641 45 G HN 0.549 nan 8.290 nan 0.000 0.530 46 K N -0.265 120.124 120.400 -0.018 0.000 2.281 46 K HA 0.712 4.844 4.320 -0.313 0.000 0.242 46 K C -0.073 176.510 176.600 -0.029 0.000 0.971 46 K CA -0.697 55.578 56.287 -0.021 0.000 0.834 46 K CB 1.794 34.285 32.500 -0.015 0.000 1.181 46 K HN 0.222 nan 8.250 nan 0.000 0.435 47 Q N 0.592 120.375 119.800 -0.027 0.000 2.416 47 Q HA 0.346 4.498 4.340 -0.313 0.000 0.279 47 Q C -0.942 175.053 176.000 -0.009 0.000 1.101 47 Q CA -1.059 54.727 55.803 -0.029 0.000 0.830 47 Q CB 1.781 30.500 28.738 -0.033 0.000 1.402 47 Q HN 0.398 nan 8.270 nan 0.000 0.445 48 N N -0.093 118.612 118.700 0.009 0.000 2.495 48 N HA 0.568 5.121 4.740 -0.313 0.000 0.280 48 N C -1.297 174.264 175.510 0.084 0.000 1.168 48 N CA -0.192 52.904 53.050 0.076 0.000 0.978 48 N CB 1.458 40.042 38.487 0.161 0.000 1.191 48 N HN 0.594 nan 8.380 nan 0.000 0.497 49 A N 0.248 123.138 122.820 0.115 0.000 2.324 49 A HA 0.625 4.758 4.320 -0.313 0.000 0.330 49 A C -0.397 177.296 177.584 0.182 0.000 1.165 49 A CA -0.681 51.423 52.037 0.112 0.000 0.813 49 A CB 0.624 19.658 19.000 0.057 0.000 1.197 49 A HN 0.452 nan 8.150 nan 0.000 0.484 50 V N 0.555 120.574 119.914 0.174 0.000 2.495 50 V HA 0.802 4.735 4.120 -0.313 0.000 0.298 50 V C -0.614 175.580 176.094 0.166 0.000 1.031 50 V CA -0.595 61.825 62.300 0.200 0.000 0.871 50 V CB 0.854 32.785 31.823 0.180 0.000 0.988 50 V HN 0.655 nan 8.190 nan 0.000 0.432 51 I N 6.545 127.205 120.570 0.151 0.000 2.493 51 I HA 0.771 4.753 4.170 -0.313 0.000 0.298 51 I C 0.055 176.222 176.117 0.083 0.000 0.998 51 I CA -0.533 60.824 61.300 0.096 0.000 1.137 51 I CB 1.920 39.957 38.000 0.061 0.000 1.310 51 I HN 0.936 nan 8.210 nan 0.000 0.445 52 M N 3.494 123.131 119.600 0.062 0.000 2.603 52 M HA 0.712 5.004 4.480 -0.313 0.000 0.275 52 M C -0.637 175.680 176.300 0.029 0.000 1.226 52 M CA -0.744 54.584 55.300 0.046 0.000 0.870 52 M CB 1.721 34.389 32.600 0.113 0.000 1.716 52 M HN 0.501 nan 8.290 nan 0.000 0.482 53 G N 0.887 109.697 108.800 0.017 0.000 2.616 53 G HA2 0.298 4.071 3.960 -0.313 0.000 0.268 53 G HA3 0.298 4.071 3.960 -0.313 0.000 0.268 53 G C 0.053 174.998 174.900 0.075 0.000 1.213 53 G CA -0.473 44.644 45.100 0.028 0.000 0.926 53 G HN 0.997 nan 8.290 nan 0.000 0.523 54 K N -0.395 120.061 120.400 0.094 0.000 2.025 54 K HA -0.044 4.088 4.320 -0.313 0.000 0.207 54 K C 2.435 179.201 176.600 0.278 0.000 1.049 54 K CA 1.230 57.620 56.287 0.171 0.000 0.933 54 K CB -0.161 32.452 32.500 0.189 0.000 0.714 54 K HN 0.413 nan 8.250 nan 0.000 0.438 55 K N -0.265 120.256 120.400 0.201 0.000 2.063 55 K HA -0.111 4.021 4.320 -0.313 0.000 0.208 55 K C 2.063 178.752 176.600 0.149 0.000 1.048 55 K CA 1.915 58.312 56.287 0.183 0.000 0.928 55 K CB -0.135 32.425 32.500 0.100 0.000 0.713 55 K HN 0.213 nan 8.250 nan 0.000 0.442 56 T N 0.717 115.334 114.554 0.106 0.000 2.746 56 T HA -0.194 3.968 4.350 -0.313 0.000 0.267 56 T C 1.210 175.951 174.700 0.069 0.000 1.039 56 T CA 1.162 63.301 62.100 0.064 0.000 1.142 56 T CB -0.256 68.640 68.868 0.047 0.000 0.866 56 T HN 0.477 nan 8.240 nan 0.000 0.444 57 W N 1.240 122.488 121.300 -0.088 0.000 2.355 57 W HA -0.145 4.326 4.660 -0.315 0.000 0.309 57 W C 1.345 177.735 176.519 -0.215 0.000 1.206 57 W CA 0.816 58.036 57.345 -0.209 0.000 1.284 57 W CB -0.628 28.606 29.460 -0.377 0.000 1.145 57 W HN 0.249 nan 8.180 nan 0.000 0.502 58 F N 1.990 121.974 119.950 0.057 0.000 2.451 58 F HA -0.169 4.171 4.527 -0.311 0.000 0.299 58 F C 2.943 178.661 175.800 -0.137 0.000 1.101 58 F CA 1.727 59.691 58.000 -0.060 0.000 1.436 58 F CB -1.079 37.964 39.000 0.072 0.000 1.074 58 F HN -0.103 nan 8.300 nan 0.000 0.553 59 S N -0.035 115.673 115.700 0.013 0.000 2.474 59 S HA -0.043 4.239 4.470 -0.313 0.000 0.235 59 S C 0.745 175.264 174.600 -0.135 0.000 0.997 59 S CA 0.219 58.384 58.200 -0.057 0.000 0.949 59 S CB -0.937 62.225 63.200 -0.064 0.000 0.766 59 S HN 0.226 nan 8.310 nan 0.000 0.517 60 I N 2.774 123.214 120.570 -0.217 0.000 2.395 60 I HA 0.323 4.306 4.170 -0.313 0.000 0.289 60 I C -2.445 173.527 176.117 -0.241 0.000 1.023 60 I CA -2.759 58.387 61.300 -0.256 0.000 1.350 60 I CB 0.745 38.533 38.000 -0.353 0.000 1.409 60 I HN -0.040 nan 8.210 nan 0.000 0.507 61 P HA -0.098 nan 4.420 nan 0.000 0.261 61 P C 0.681 177.885 177.300 -0.160 0.000 1.173 61 P CA 0.307 63.322 63.100 -0.142 0.000 0.760 61 P CB 0.516 32.142 31.700 -0.123 0.000 0.783 62 E N 3.438 123.567 120.200 -0.120 0.000 2.097 62 E HA -0.300 3.862 4.350 -0.313 0.000 0.196 62 E C 1.106 177.647 176.600 -0.099 0.000 1.000 62 E CA 1.413 57.749 56.400 -0.106 0.000 0.804 62 E CB 0.050 29.729 29.700 -0.035 0.000 0.740 62 E HN 0.211 nan 8.360 nan 0.000 0.454 63 K N 0.592 120.948 120.400 -0.074 0.000 2.362 63 K HA -0.053 4.079 4.320 -0.313 0.000 0.200 63 K C 0.995 177.557 176.600 -0.064 0.000 1.046 63 K CA 0.540 56.794 56.287 -0.054 0.000 0.952 63 K CB -0.172 32.305 32.500 -0.039 0.000 0.753 63 K HN 0.138 nan 8.250 nan 0.000 0.466 64 N N 0.672 119.315 118.700 -0.096 0.000 2.235 64 N HA 0.028 4.580 4.740 -0.313 0.000 0.209 64 N C -0.325 175.108 175.510 -0.128 0.000 1.122 64 N CA 0.086 53.085 53.050 -0.085 0.000 0.845 64 N CB 0.493 38.935 38.487 -0.075 0.000 1.004 64 N HN 0.054 nan 8.380 nan 0.000 0.499 65 R N 1.174 121.564 120.500 -0.184 0.000 2.407 65 R HA 0.410 4.562 4.340 -0.313 0.000 0.303 65 R C -2.075 174.180 176.300 -0.075 0.000 0.981 65 R CA -1.287 54.650 56.100 -0.272 0.000 0.905 65 R CB 1.321 31.303 30.300 -0.531 0.000 1.099 65 R HN 0.073 nan 8.270 nan 0.000 0.459 66 P HA 0.171 nan 4.420 nan 0.000 0.281 66 P C -0.478 176.846 177.300 0.041 0.000 1.281 66 P CA -0.647 62.475 63.100 0.036 0.000 0.811 66 P CB 0.788 32.563 31.700 0.125 0.000 1.154 67 L N 0.467 121.740 121.223 0.083 0.000 2.700 67 L HA 0.008 4.160 4.340 -0.313 0.000 0.272 67 L C 1.315 178.242 176.870 0.096 0.000 1.176 67 L CA 0.203 55.098 54.840 0.091 0.000 0.961 67 L CB -0.662 41.474 42.059 0.128 0.000 1.249 67 L HN 0.495 nan 8.230 nan 0.000 0.487 68 K N 4.316 124.753 120.400 0.062 0.000 2.550 68 K HA -0.128 4.004 4.320 -0.313 0.000 0.280 68 K C 0.496 177.115 176.600 0.031 0.000 0.987 68 K CA 0.410 56.727 56.287 0.051 0.000 1.048 68 K CB 0.238 32.753 32.500 0.025 0.000 0.879 68 K HN 0.638 nan 8.250 nan 0.000 0.491 69 D N 1.195 121.618 120.400 0.038 0.000 3.079 69 D HA -0.185 4.267 4.640 -0.313 0.000 0.214 69 D C -0.667 175.632 176.300 -0.002 0.000 1.145 69 D CA 1.213 55.215 54.000 0.003 0.000 0.958 69 D CB -0.447 40.334 40.800 -0.031 0.000 1.117 69 D HN 0.571 nan 8.370 nan 0.000 0.416 70 R N -0.495 120.033 120.500 0.047 0.000 2.771 70 R HA 0.644 4.796 4.340 -0.313 0.000 0.274 70 R C -0.119 176.260 176.300 0.132 0.000 0.987 70 R CA -0.731 55.402 56.100 0.054 0.000 0.908 70 R CB 1.750 32.077 30.300 0.045 0.000 1.213 70 R HN -0.077 nan 8.270 nan 0.000 0.468 71 I N 2.383 123.007 120.570 0.090 0.000 2.322 71 I HA 0.109 4.092 4.170 -0.313 0.000 0.292 71 I C -0.215 176.120 176.117 0.365 0.000 1.060 71 I CA -0.009 61.369 61.300 0.130 0.000 1.309 71 I CB 0.539 38.556 38.000 0.029 0.000 1.415 71 I HN 0.381 nan 8.210 nan 0.000 0.492 72 N N 8.448 127.552 118.700 0.673 0.000 2.408 72 N HA 0.387 4.939 4.740 -0.313 0.000 0.257 72 N C -0.688 174.942 175.510 0.200 0.000 1.064 72 N CA -0.217 53.030 53.050 0.329 0.000 0.952 72 N CB 1.456 40.099 38.487 0.261 0.000 1.093 72 N HN 0.419 nan 8.380 nan 0.000 0.490 73 I N 2.653 123.306 120.570 0.138 0.000 2.406 73 I HA 0.284 4.266 4.170 -0.313 0.000 0.290 73 I C -0.161 175.943 176.117 -0.021 0.000 0.999 73 I CA -0.913 60.428 61.300 0.068 0.000 1.124 73 I CB 1.865 39.912 38.000 0.079 0.000 1.289 73 I HN 0.064 nan 8.210 nan 0.000 0.441 74 V N 6.958 126.788 119.914 -0.139 0.000 2.532 74 V HA 0.462 4.394 4.120 -0.313 0.000 0.295 74 V C 0.090 176.128 176.094 -0.095 0.000 1.041 74 V CA -0.650 61.552 62.300 -0.162 0.000 0.926 74 V CB 2.018 33.594 31.823 -0.411 0.000 0.992 74 V HN 0.465 nan 8.190 nan 0.000 0.457 75 L N 3.277 124.470 121.223 -0.050 0.000 2.325 75 L HA 0.802 4.954 4.340 -0.313 0.000 0.278 75 L C -0.064 176.795 176.870 -0.017 0.000 1.023 75 L CA -0.076 54.748 54.840 -0.027 0.000 0.811 75 L CB 1.783 43.836 42.059 -0.010 0.000 1.249 75 L HN 0.748 nan 8.230 nan 0.000 0.431 76 S N 1.342 117.036 115.700 -0.011 0.000 2.556 76 S HA 0.376 4.658 4.470 -0.313 0.000 0.280 76 S C -0.115 174.488 174.600 0.006 0.000 1.141 76 S CA -0.674 57.531 58.200 0.008 0.000 0.883 76 S CB 1.691 64.898 63.200 0.012 0.000 1.103 76 S HN 0.721 nan 8.310 nan 0.000 0.453 77 R N 1.530 122.038 120.500 0.013 0.000 2.280 77 R HA 0.250 4.402 4.340 -0.313 0.000 0.195 77 R C 1.294 177.601 176.300 0.012 0.000 0.935 77 R CA 0.628 56.734 56.100 0.010 0.000 1.033 77 R CB 0.224 30.531 30.300 0.012 0.000 0.964 77 R HN 0.678 nan 8.270 nan 0.000 0.489 78 E N 0.219 120.430 120.200 0.017 0.000 2.132 78 E HA 0.079 4.241 4.350 -0.313 0.000 0.193 78 E C 0.012 176.623 176.600 0.017 0.000 0.951 78 E CA 0.032 56.443 56.400 0.018 0.000 0.843 78 E CB 0.248 29.962 29.700 0.023 0.000 0.807 78 E HN 0.105 nan 8.360 nan 0.000 0.467 79 L N 1.971 123.207 121.223 0.022 0.000 2.483 79 L HA 0.045 4.198 4.340 -0.313 0.000 0.276 79 L C 1.309 178.181 176.870 0.003 0.000 1.213 79 L CA 0.022 54.873 54.840 0.018 0.000 0.843 79 L CB 0.310 42.382 42.059 0.021 0.000 1.107 79 L HN -0.004 nan 8.230 nan 0.000 0.487 80 K N 1.503 121.905 120.400 0.002 0.000 2.308 80 K HA 0.148 4.280 4.320 -0.313 0.000 0.197 80 K C 0.517 177.111 176.600 -0.010 0.000 1.049 80 K CA 0.997 57.283 56.287 -0.002 0.000 0.991 80 K CB 0.548 33.048 32.500 0.001 0.000 0.836 80 K HN 0.709 nan 8.250 nan 0.000 0.500 81 E N -0.198 119.993 120.200 -0.016 0.000 2.393 81 E HA 0.691 4.854 4.350 -0.313 0.000 0.273 81 E C -1.178 175.385 176.600 -0.062 0.000 0.918 81 E CA -0.530 55.850 56.400 -0.033 0.000 0.773 81 E CB 1.052 30.737 29.700 -0.025 0.000 1.275 81 E HN 0.356 nan 8.360 nan 0.000 0.451 82 A N 1.906 124.665 122.820 -0.102 0.000 2.540 82 A HA 0.538 4.670 4.320 -0.313 0.000 0.239 82 A C -2.076 175.397 177.584 -0.185 0.000 1.061 82 A CA -0.499 51.423 52.037 -0.192 0.000 0.758 82 A CB -0.653 18.213 19.000 -0.222 0.000 0.991 82 A HN 0.485 nan 8.150 nan 0.000 0.502 83 P HA 0.233 nan 4.420 nan 0.000 0.272 83 P C -0.402 176.830 177.300 -0.113 0.000 1.223 83 P CA -0.534 62.475 63.100 -0.151 0.000 0.784 83 P CB 0.414 31.901 31.700 -0.354 0.000 0.923 84 K N 1.642 122.084 120.400 0.070 0.000 2.437 84 K HA 0.222 4.355 4.320 -0.313 0.000 0.277 84 K C 1.203 177.911 176.600 0.181 0.000 1.073 84 K CA 1.369 57.712 56.287 0.093 0.000 1.105 84 K CB -1.093 31.486 32.500 0.131 0.000 0.881 84 K HN 0.715 nan 8.250 nan 0.000 0.475 85 G N 2.196 111.040 108.800 0.074 0.000 2.258 85 G HA2 -0.282 3.490 3.960 -0.313 0.000 0.233 85 G HA3 -0.282 3.490 3.960 -0.313 0.000 0.233 85 G C 0.284 175.148 174.900 -0.060 0.000 1.006 85 G CA -0.050 45.107 45.100 0.095 0.000 0.620 85 G HN 1.001 nan 8.290 nan 0.000 0.511 86 A N -0.227 122.394 122.820 -0.331 0.000 2.425 86 A HA 0.626 4.758 4.320 -0.313 0.000 0.242 86 A C 0.881 178.161 177.584 -0.507 0.000 1.077 86 A CA 1.204 52.803 52.037 -0.729 0.000 0.781 86 A CB 0.140 18.463 19.000 -1.129 0.000 1.020 86 A HN 0.624 nan 8.150 nan 0.000 0.494 87 H N -0.320 118.633 119.070 -0.194 0.000 2.384 87 H HA 0.192 4.560 4.556 -0.313 0.000 0.300 87 H C -0.621 174.333 175.328 -0.623 0.000 1.057 87 H CA 1.673 57.538 56.048 -0.304 0.000 1.370 87 H CB 0.108 29.837 29.762 -0.056 0.000 1.417 87 H HN 0.676 nan 8.280 nan 0.000 0.527 88 Y N -0.641 119.639 120.300 -0.033 0.000 2.597 88 Y HA 0.360 4.723 4.550 -0.313 0.000 0.340 88 Y C -1.232 174.586 175.900 -0.136 0.000 1.097 88 Y CA -1.418 56.644 58.100 -0.062 0.000 1.037 88 Y CB 1.999 40.447 38.460 -0.018 0.000 1.305 88 Y HN -0.112 nan 8.280 nan 0.000 0.463 89 L N 1.244 122.502 121.223 0.059 0.000 2.365 89 L HA 0.903 5.056 4.340 -0.313 0.000 0.273 89 L C -1.060 175.817 176.870 0.011 0.000 1.000 89 L CA -0.305 54.515 54.840 -0.034 0.000 0.819 89 L CB 1.977 43.993 42.059 -0.072 0.000 1.284 89 L HN 0.571 nan 8.230 nan 0.000 0.418 90 S N 3.083 118.776 115.700 -0.012 0.000 2.546 90 S HA 0.474 4.757 4.470 -0.313 0.000 0.274 90 S C 0.265 174.859 174.600 -0.010 0.000 1.121 90 S CA -0.755 57.442 58.200 -0.005 0.000 0.887 90 S CB 2.051 65.247 63.200 -0.006 0.000 1.094 90 S HN 0.647 nan 8.310 nan 0.000 0.474 91 K N 1.091 121.488 120.400 -0.005 0.000 2.314 91 K HA 0.183 4.316 4.320 -0.313 0.000 0.198 91 K C 0.645 177.245 176.600 -0.000 0.000 1.045 91 K CA 0.448 56.734 56.287 -0.002 0.000 0.988 91 K CB 0.255 32.755 32.500 -0.000 0.000 0.783 91 K HN 0.702 nan 8.250 nan 0.000 0.484 92 S N -1.659 114.040 115.700 -0.002 0.000 2.643 92 S HA 0.192 4.474 4.470 -0.313 0.000 0.270 92 S C 0.219 174.819 174.600 -0.000 0.000 1.166 92 S CA -0.940 57.261 58.200 0.001 0.000 0.815 92 S CB 0.679 63.881 63.200 0.003 0.000 1.139 92 S HN -0.063 nan 8.310 nan 0.000 0.472 93 L N 1.280 122.505 121.223 0.005 0.000 2.083 93 L HA 0.052 4.204 4.340 -0.313 0.000 0.209 93 L C 1.827 178.696 176.870 -0.003 0.000 1.083 93 L CA 2.100 56.942 54.840 0.004 0.000 0.752 93 L CB -1.276 40.793 42.059 0.016 0.000 0.899 93 L HN 0.824 nan 8.230 nan 0.000 0.433 94 D N -0.163 120.237 120.400 -0.000 0.000 2.106 94 D HA -0.227 4.226 4.640 -0.313 0.000 0.191 94 D C 1.631 177.923 176.300 -0.013 0.000 0.997 94 D CA 1.831 55.828 54.000 -0.005 0.000 0.834 94 D CB -0.120 40.679 40.800 -0.001 0.000 0.956 94 D HN 0.415 nan 8.370 nan 0.000 0.448 95 D N 0.665 121.058 120.400 -0.012 0.000 2.123 95 D HA -0.126 4.327 4.640 -0.313 0.000 0.196 95 D C 2.059 178.341 176.300 -0.030 0.000 0.992 95 D CA 1.214 55.204 54.000 -0.018 0.000 0.833 95 D CB -0.342 40.452 40.800 -0.011 0.000 0.954 95 D HN 0.142 nan 8.370 nan 0.000 0.455 96 A N 0.554 123.358 122.820 -0.027 0.000 1.883 96 A HA -0.152 3.980 4.320 -0.313 0.000 0.217 96 A C 2.428 179.981 177.584 -0.051 0.000 1.186 96 A CA 1.159 53.173 52.037 -0.039 0.000 0.624 96 A CB -0.838 18.149 19.000 -0.021 0.000 0.822 96 A HN 0.249 nan 8.150 nan 0.000 0.444 97 L N -0.832 120.369 121.223 -0.038 0.000 2.093 97 L HA -0.161 3.991 4.340 -0.313 0.000 0.208 97 L C 3.081 179.921 176.870 -0.050 0.000 1.085 97 L CA 0.979 55.793 54.840 -0.043 0.000 0.755 97 L CB -0.713 41.326 42.059 -0.033 0.000 0.904 97 L HN 0.427 nan 8.230 nan 0.000 0.435 98 A N 0.575 123.369 122.820 -0.044 0.000 1.883 98 A HA -0.250 3.882 4.320 -0.313 0.000 0.217 98 A C 2.268 179.814 177.584 -0.064 0.000 1.186 98 A CA 1.980 53.990 52.037 -0.044 0.000 0.624 98 A CB -0.826 18.155 19.000 -0.032 0.000 0.822 98 A HN 0.347 nan 8.150 nan 0.000 0.444 99 L N -0.226 120.948 121.223 -0.082 0.000 2.013 99 L HA -0.180 3.973 4.340 -0.313 0.000 0.212 99 L C 2.293 179.070 176.870 -0.155 0.000 1.073 99 L CA 1.932 56.694 54.840 -0.131 0.000 0.753 99 L CB -0.499 41.459 42.059 -0.168 0.000 0.890 99 L HN 0.414 nan 8.230 nan 0.000 0.432 100 L N -0.481 120.661 121.223 -0.136 0.000 2.079 100 L HA -0.252 3.900 4.340 -0.313 0.000 0.210 100 L C 2.123 178.937 176.870 -0.094 0.000 1.081 100 L CA 1.561 56.327 54.840 -0.123 0.000 0.752 100 L CB -0.748 41.255 42.059 -0.093 0.000 0.896 100 L HN 0.402 nan 8.230 nan 0.000 0.433 101 D N -0.467 119.889 120.400 -0.074 0.000 2.269 101 D HA -0.054 4.398 4.640 -0.313 0.000 0.208 101 D C 1.359 177.627 176.300 -0.054 0.000 0.963 101 D CA 0.623 54.589 54.000 -0.056 0.000 0.864 101 D CB -0.121 40.654 40.800 -0.043 0.000 0.936 101 D HN 0.321 nan 8.370 nan 0.000 0.505 102 S N 1.172 116.832 115.700 -0.066 0.000 2.560 102 S HA -0.009 4.273 4.470 -0.313 0.000 0.276 102 S C -1.652 172.919 174.600 -0.048 0.000 1.350 102 S CA -0.819 57.348 58.200 -0.056 0.000 1.024 102 S CB 1.504 64.668 63.200 -0.061 0.000 0.864 102 S HN -0.178 nan 8.310 nan 0.000 0.536 103 P HA 0.051 nan 4.420 nan 0.000 0.215 103 P C 1.908 179.194 177.300 -0.023 0.000 1.157 103 P CA 2.102 65.188 63.100 -0.024 0.000 0.863 103 P CB -0.495 31.196 31.700 -0.015 0.000 0.787 104 E N 0.321 120.509 120.200 -0.021 0.000 2.097 104 E HA -0.197 3.966 4.350 -0.313 0.000 0.196 104 E C 2.016 178.603 176.600 -0.022 0.000 1.000 104 E CA 1.538 57.932 56.400 -0.009 0.000 0.804 104 E CB -1.480 nan 29.700 nan 0.000 0.740 104 E HN 0.157 nan 8.360 nan 0.000 0.454 105 L N -0.931 120.258 121.223 -0.057 0.000 2.185 105 L HA 0.033 4.185 4.340 -0.313 0.000 0.198 105 L C 3.299 180.136 176.870 -0.055 0.000 1.079 105 L CA 1.290 56.085 54.840 -0.075 0.000 0.780 105 L CB -1.053 40.916 42.059 -0.149 0.000 0.955 105 L HN 0.527 nan 8.230 nan 0.000 0.462 106 K N 1.305 121.673 120.400 -0.055 0.000 2.097 106 K HA -0.350 3.782 4.320 -0.313 0.000 0.223 106 K C 2.029 178.611 176.600 -0.031 0.000 1.049 106 K CA 2.751 59.013 56.287 -0.042 0.000 0.956 106 K CB -2.023 nan 32.500 nan 0.000 0.746 106 K HN 0.627 nan 8.250 nan 0.000 0.461 107 S N -0.512 115.174 115.700 -0.025 0.000 2.522 107 S HA 0.047 4.329 4.470 -0.313 0.000 0.227 107 S C 1.928 176.517 174.600 -0.017 0.000 0.986 107 S CA 1.299 59.488 58.200 -0.018 0.000 0.929 107 S CB 0.182 63.374 63.200 -0.013 0.000 0.769 107 S HN 0.644 nan 8.310 nan 0.000 0.529 108 K N 0.619 121.006 120.400 -0.022 0.000 2.353 108 K HA 0.318 4.450 4.320 -0.313 0.000 0.195 108 K C -0.634 175.952 176.600 -0.024 0.000 1.031 108 K CA 0.086 56.360 56.287 -0.021 0.000 1.079 108 K CB 0.597 33.085 32.500 -0.021 0.000 0.857 108 K HN 0.189 nan 8.250 nan 0.000 0.535 109 V N 1.425 121.324 119.914 -0.026 0.000 2.448 109 V HA 0.108 4.040 4.120 -0.313 0.000 0.295 109 V C -0.003 176.081 176.094 -0.017 0.000 1.025 109 V CA -0.675 61.612 62.300 -0.023 0.000 0.859 109 V CB 1.566 33.369 31.823 -0.033 0.000 0.988 109 V HN 0.120 nan 8.190 nan 0.000 0.431 110 D N 4.054 124.448 120.400 -0.010 0.000 2.458 110 D HA 0.204 4.656 4.640 -0.313 0.000 0.252 110 D C 0.601 176.894 176.300 -0.011 0.000 1.221 110 D CA 0.928 54.926 54.000 -0.003 0.000 0.985 110 D CB 0.255 41.053 40.800 -0.004 0.000 1.050 110 D HN 0.469 nan 8.370 nan 0.000 0.411 111 M N 0.641 120.238 119.600 -0.005 0.000 2.423 111 M HA 0.426 4.718 4.480 -0.313 0.000 0.335 111 M C -0.786 175.476 176.300 -0.063 0.000 1.177 111 M CA -0.974 54.283 55.300 -0.071 0.000 1.038 111 M CB 2.794 35.327 32.600 -0.111 0.000 1.641 111 M HN -0.225 nan 8.290 nan 0.000 0.455 112 V N 1.822 121.630 119.914 -0.177 0.000 2.370 112 V HA 0.359 4.291 4.120 -0.313 0.000 0.283 112 V C -1.312 174.654 176.094 -0.214 0.000 1.023 112 V CA -0.385 61.853 62.300 -0.103 0.000 0.857 112 V CB 0.820 32.587 31.823 -0.093 0.000 0.985 112 V HN 0.768 nan 8.190 nan 0.000 0.443 113 W N 4.920 126.226 121.300 0.009 0.000 2.632 113 W HA 0.665 5.119 4.660 -0.345 0.000 0.328 113 W C -0.515 176.055 176.519 0.084 0.000 1.044 113 W CA -0.713 56.659 57.345 0.045 0.000 1.225 113 W CB 1.585 31.039 29.460 -0.009 0.000 1.396 113 W HN 0.256 nan 8.180 nan 0.000 0.499 114 I N 4.636 125.434 120.570 0.380 0.000 2.321 114 I HA 0.132 4.114 4.170 -0.313 0.000 0.291 114 I C 0.635 176.969 176.117 0.361 0.000 0.998 114 I CA -0.808 60.661 61.300 0.283 0.000 1.227 114 I CB 0.875 39.039 38.000 0.274 0.000 1.368 114 I HN 0.452 nan 8.210 nan 0.000 0.466 115 V N 3.384 123.418 119.914 0.199 0.000 3.085 115 V HA 0.734 4.666 4.120 -0.313 0.000 0.345 115 V C 0.530 176.596 176.094 -0.047 0.000 1.397 115 V CA 0.288 62.726 62.300 0.230 0.000 1.165 115 V CB -0.248 31.783 31.823 0.348 0.000 1.153 115 V HN 1.079 nan 8.190 nan 0.000 0.495 116 G N -0.131 108.330 108.800 -0.565 0.000 2.728 116 G HA2 0.234 4.006 3.960 -0.313 0.000 0.294 116 G HA3 0.234 4.006 3.960 -0.313 0.000 0.294 116 G C 0.263 174.990 174.900 -0.289 0.000 1.342 116 G CA -0.121 44.458 45.100 -0.868 0.000 0.866 116 G HN 1.403 nan 8.290 nan 0.000 0.534 117 G N -1.924 106.785 108.800 -0.151 0.000 2.666 117 G HA2 0.537 4.309 3.960 -0.313 0.000 0.207 117 G HA3 0.537 4.309 3.960 -0.313 0.000 0.207 117 G C 1.536 176.450 174.900 0.023 0.000 1.481 117 G CA 1.425 46.504 45.100 -0.035 0.000 1.071 117 G HN 1.408 nan 8.290 nan 0.000 0.572 118 T N 1.239 115.894 114.554 0.168 0.000 2.570 118 T HA -0.227 3.935 4.350 -0.313 0.000 0.266 118 T C 2.751 177.507 174.700 0.093 0.000 1.071 118 T CA 2.623 64.830 62.100 0.178 0.000 1.172 118 T CB -0.775 68.171 68.868 0.129 0.000 0.864 118 T HN 0.616 nan 8.240 nan 0.000 0.421 119 A N 0.840 123.689 122.820 0.050 0.000 1.908 119 A HA -0.098 4.034 4.320 -0.313 0.000 0.218 119 A C 2.634 180.230 177.584 0.020 0.000 1.181 119 A CA 1.882 53.937 52.037 0.029 0.000 0.627 119 A CB -1.094 17.920 19.000 0.024 0.000 0.818 119 A HN 0.391 nan 8.150 nan 0.000 0.445 120 V N -1.591 118.311 119.914 -0.019 0.000 2.295 120 V HA -0.277 3.656 4.120 -0.313 0.000 0.246 120 V C 2.365 178.469 176.094 0.017 0.000 1.049 120 V CA 1.949 64.224 62.300 -0.041 0.000 1.024 120 V CB -1.268 30.478 31.823 -0.128 0.000 0.648 120 V HN 0.603 nan 8.190 nan 0.000 0.447 121 Y N 0.806 121.151 120.300 0.075 0.000 2.128 121 Y HA -0.242 4.119 4.550 -0.315 0.000 0.284 121 Y C 2.571 178.464 175.900 -0.013 0.000 1.154 121 Y CA 1.878 60.019 58.100 0.068 0.000 1.149 121 Y CB -0.643 37.805 38.460 -0.021 0.000 0.976 121 Y HN 0.180 nan 8.280 nan 0.000 0.505 122 K N 0.027 120.484 120.400 0.095 0.000 2.009 122 K HA -0.228 3.905 4.320 -0.313 0.000 0.210 122 K C 2.361 179.000 176.600 0.066 0.000 1.049 122 K CA 1.462 57.759 56.287 0.016 0.000 0.929 122 K CB -0.424 32.069 32.500 -0.011 0.000 0.714 122 K HN 0.232 nan 8.250 nan 0.000 0.440 123 A N 0.952 123.814 122.820 0.070 0.000 1.873 123 A HA -0.219 3.913 4.320 -0.313 0.000 0.218 123 A C 2.363 180.017 177.584 0.116 0.000 1.193 123 A CA 2.392 54.472 52.037 0.073 0.000 0.629 123 A CB -1.148 17.883 19.000 0.051 0.000 0.826 123 A HN 0.536 nan 8.150 nan 0.000 0.447 124 A N -0.744 122.174 122.820 0.164 0.000 1.902 124 A HA -0.130 4.003 4.320 -0.313 0.000 0.217 124 A C 2.278 180.098 177.584 0.393 0.000 1.181 124 A CA 1.865 54.047 52.037 0.243 0.000 0.623 124 A CB -0.584 18.592 19.000 0.294 0.000 0.818 124 A HN 0.554 nan 8.150 nan 0.000 0.443 125 M N -0.594 119.219 119.600 0.355 0.000 2.108 125 M HA -0.216 4.076 4.480 -0.313 0.000 0.261 125 M C 1.839 178.310 176.300 0.285 0.000 1.066 125 M CA 1.973 57.461 55.300 0.313 0.000 1.107 125 M CB -0.671 31.974 32.600 0.074 0.000 1.356 125 M HN 0.521 nan 8.290 nan 0.000 0.406 126 E N -0.201 120.107 120.200 0.180 0.000 2.358 126 E HA -0.022 4.141 4.350 -0.313 0.000 0.195 126 E C 0.230 176.901 176.600 0.118 0.000 1.010 126 E CA 0.265 56.742 56.400 0.128 0.000 0.856 126 E CB 0.033 29.780 29.700 0.079 0.000 0.795 126 E HN 0.149 nan 8.360 nan 0.000 0.504 127 K N 2.564 123.044 120.400 0.134 0.000 2.472 127 K HA 0.015 4.148 4.320 -0.313 0.000 0.280 127 K C -2.121 174.537 176.600 0.098 0.000 1.028 127 K CA -1.742 54.604 56.287 0.098 0.000 1.045 127 K CB 0.137 32.690 32.500 0.088 0.000 0.902 127 K HN 0.010 nan 8.250 nan 0.000 0.478 128 P HA 0.164 nan 4.420 nan 0.000 0.225 128 P C -0.455 176.859 177.300 0.024 0.000 1.813 128 P CA -0.213 62.907 63.100 0.034 0.000 1.013 128 P CB -0.294 31.419 31.700 0.021 0.000 1.961 129 I N -0.587 120.006 120.570 0.038 0.000 3.074 129 I HA 0.540 4.523 4.170 -0.313 0.000 0.310 129 I C -0.891 175.247 176.117 0.034 0.000 1.153 129 I CA -1.361 59.950 61.300 0.020 0.000 0.993 129 I CB 2.097 40.098 38.000 0.001 0.000 1.237 129 I HN -0.286 nan 8.210 nan 0.000 0.443 130 N N 3.177 121.888 118.700 0.017 0.000 2.454 130 N HA 0.239 4.792 4.740 -0.313 0.000 0.260 130 N C -1.365 174.200 175.510 0.093 0.000 1.218 130 N CA 0.477 53.545 53.050 0.031 0.000 0.904 130 N CB -0.076 38.419 38.487 0.014 0.000 1.065 130 N HN 0.679 nan 8.380 nan 0.000 0.462 131 H N 0.912 119.987 119.070 0.008 0.000 3.026 131 H HA 0.380 4.746 4.556 -0.317 0.000 0.352 131 H C -0.926 174.499 175.328 0.163 0.000 1.090 131 H CA -0.818 55.296 56.048 0.110 0.000 1.268 131 H CB 1.159 31.048 29.762 0.211 0.000 1.816 131 H HN 0.349 nan 8.280 nan 0.000 0.518 132 R N 3.648 124.413 120.500 0.442 0.000 2.437 132 R HA 0.280 4.433 4.340 -0.313 0.000 0.310 132 R C -1.507 175.003 176.300 0.350 0.000 0.955 132 R CA -1.187 55.061 56.100 0.247 0.000 0.851 132 R CB 1.926 32.282 30.300 0.093 0.000 1.161 132 R HN 0.285 nan 8.270 nan 0.000 0.446 133 L N 4.462 125.788 121.223 0.172 0.000 2.298 133 L HA 0.465 4.617 4.340 -0.313 0.000 0.284 133 L C -1.514 175.388 176.870 0.053 0.000 1.013 133 L CA -0.402 54.558 54.840 0.200 0.000 0.824 133 L CB 0.824 42.905 42.059 0.037 0.000 1.221 133 L HN 0.418 nan 8.230 nan 0.000 0.418 134 F N 5.485 125.600 119.950 0.274 0.000 2.334 134 F HA 0.510 4.818 4.527 -0.366 0.000 0.367 134 F C 0.081 176.033 175.800 0.254 0.000 1.115 134 F CA -0.571 57.603 58.000 0.290 0.000 1.116 134 F CB 1.285 40.503 39.000 0.363 0.000 1.230 134 F HN 0.129 nan 8.300 nan 0.000 0.484 135 V N 2.440 122.544 119.914 0.317 0.000 2.459 135 V HA 0.440 4.372 4.120 -0.313 0.000 0.295 135 V C -0.000 176.241 176.094 0.245 0.000 1.029 135 V CA -0.704 61.698 62.300 0.171 0.000 0.874 135 V CB 1.924 33.793 31.823 0.075 0.000 0.985 135 V HN 0.646 nan 8.190 nan 0.000 0.438 136 T N 5.453 120.117 114.554 0.184 0.000 2.743 136 T HA 0.384 4.546 4.350 -0.313 0.000 0.292 136 T C 0.069 174.737 174.700 -0.054 0.000 0.972 136 T CA -0.546 61.607 62.100 0.088 0.000 0.967 136 T CB 0.332 69.228 68.868 0.046 0.000 0.926 136 T HN 0.463 nan 8.240 nan 0.000 0.459 137 R N 3.748 124.214 120.500 -0.057 0.000 2.205 137 R HA 0.346 4.498 4.340 -0.313 0.000 0.342 137 R C -0.211 176.051 176.300 -0.064 0.000 1.058 137 R CA -0.320 55.749 56.100 -0.051 0.000 0.904 137 R CB 0.623 30.918 30.300 -0.009 0.000 1.089 137 R HN 0.609 nan 8.270 nan 0.000 0.471 138 I N 5.172 125.674 120.570 -0.113 0.000 2.337 138 I HA 0.074 4.057 4.170 -0.313 0.000 0.291 138 I C 0.969 177.127 176.117 0.069 0.000 1.046 138 I CA -0.388 60.873 61.300 -0.064 0.000 1.324 138 I CB 0.933 38.697 38.000 -0.394 0.000 1.409 138 I HN 0.426 nan 8.210 nan 0.000 0.494 139 L N 7.569 128.868 121.223 0.127 0.000 2.821 139 L HA 0.208 4.360 4.340 -0.313 0.000 0.239 139 L C 0.073 176.663 176.870 -0.466 0.000 1.391 139 L CA 0.224 55.009 54.840 -0.092 0.000 1.231 139 L CB -1.350 40.613 42.059 -0.160 0.000 1.598 139 L HN 0.622 nan 8.230 nan 0.000 0.428 140 H N -0.704 118.354 119.070 -0.020 0.000 3.014 140 H HA 0.371 4.739 4.556 -0.314 0.000 0.337 140 H C -0.983 174.302 175.328 -0.072 0.000 1.320 140 H CA -0.820 55.164 56.048 -0.108 0.000 1.128 140 H CB 1.805 31.434 29.762 -0.222 0.000 1.862 140 H HN 0.160 nan 8.280 nan 0.000 0.536 141 E N 1.555 121.707 120.200 -0.081 0.000 2.158 141 E HA 0.389 4.551 4.350 -0.313 0.000 0.271 141 E C -1.170 175.365 176.600 -0.108 0.000 0.911 141 E CA -0.470 55.940 56.400 0.017 0.000 0.767 141 E CB 1.639 31.348 29.700 0.014 0.000 1.120 141 E HN 0.162 nan 8.360 nan 0.000 0.405 142 F N 0.869 120.925 119.950 0.177 0.000 2.563 142 F HA 0.195 4.534 4.527 -0.313 0.000 0.316 142 F C 0.406 176.276 175.800 0.116 0.000 1.076 142 F CA -1.446 56.650 58.000 0.159 0.000 0.921 142 F CB 1.147 40.278 39.000 0.217 0.000 1.209 142 F HN 0.327 nan 8.300 nan 0.000 0.462 143 E N 0.627 120.989 120.200 0.270 0.000 2.417 143 E HA 0.421 4.583 4.350 -0.313 0.000 0.261 143 E C -1.050 175.603 176.600 0.089 0.000 1.000 143 E CA -0.076 56.419 56.400 0.158 0.000 0.919 143 E CB 0.424 30.191 29.700 0.110 0.000 0.955 143 E HN 0.458 nan 8.360 nan 0.000 0.455 144 S N 2.482 118.205 115.700 0.038 0.000 2.541 144 S HA 0.194 4.476 4.470 -0.313 0.000 0.280 144 S C -0.634 173.854 174.600 -0.187 0.000 1.112 144 S CA -0.778 57.323 58.200 -0.165 0.000 0.925 144 S CB 1.470 64.470 63.200 -0.333 0.000 1.067 144 S HN 0.772 nan 8.310 nan 0.000 0.479 145 D N -0.314 119.946 120.400 -0.234 0.000 2.433 145 D HA 0.159 4.612 4.640 -0.313 0.000 0.211 145 D C 0.008 176.219 176.300 -0.147 0.000 1.114 145 D CA 0.098 54.053 54.000 -0.075 0.000 0.837 145 D CB 0.299 41.092 40.800 -0.012 0.000 0.984 145 D HN 0.377 nan 8.370 nan 0.000 0.505 146 T N -0.134 114.128 114.554 -0.487 0.000 2.900 146 T HA 0.619 4.782 4.350 -0.313 0.000 0.295 146 T C -1.147 173.135 174.700 -0.697 0.000 1.044 146 T CA -0.530 61.383 62.100 -0.311 0.000 0.995 146 T CB 1.502 70.291 68.868 -0.132 0.000 1.072 146 T HN -0.081 nan 8.240 nan 0.000 0.473 147 F N 0.689 120.699 119.950 0.101 0.000 2.613 147 F HA 0.631 4.970 4.527 -0.313 0.000 0.314 147 F C -0.551 175.343 175.800 0.156 0.000 1.075 147 F CA -1.453 56.626 58.000 0.133 0.000 0.945 147 F CB 1.176 40.233 39.000 0.094 0.000 1.310 147 F HN 0.492 nan 8.300 nan 0.000 0.467 148 F N 4.823 124.905 119.950 0.220 0.000 2.427 148 F HA 0.500 4.840 4.527 -0.312 0.000 0.352 148 F C -1.969 173.869 175.800 0.062 0.000 1.100 148 F CA -2.535 55.513 58.000 0.080 0.000 1.191 148 F CB 0.392 39.375 39.000 -0.029 0.000 1.128 148 F HN 0.173 nan 8.300 nan 0.000 0.533 149 P HA 0.023 nan 4.420 nan 0.000 0.271 149 P C -0.995 176.066 177.300 -0.399 0.000 1.233 149 P CA -0.210 62.625 63.100 -0.441 0.000 0.789 149 P CB 0.442 31.879 31.700 -0.438 0.000 0.951 150 E N 0.281 120.345 120.200 -0.227 0.000 2.366 150 E HA 0.100 4.262 4.350 -0.313 0.000 0.266 150 E C 0.030 176.484 176.600 -0.242 0.000 1.015 150 E CA -0.386 55.900 56.400 -0.191 0.000 0.906 150 E CB 0.285 29.890 29.700 -0.160 0.000 0.979 150 E HN 0.305 nan 8.360 nan 0.000 0.443 151 I N 2.962 123.364 120.570 -0.280 0.000 2.371 151 I HA 0.051 4.034 4.170 -0.313 0.000 0.290 151 I C -0.102 175.818 176.117 -0.328 0.000 1.028 151 I CA -0.626 60.476 61.300 -0.329 0.000 1.345 151 I CB 0.939 38.722 38.000 -0.362 0.000 1.407 151 I HN 0.246 nan 8.210 nan 0.000 0.501 152 D N 6.669 127.038 120.400 -0.052 0.000 2.398 152 D HA -0.053 4.400 4.640 -0.313 0.000 0.250 152 D C 0.487 176.932 176.300 0.242 0.000 1.287 152 D CA 0.118 54.156 54.000 0.063 0.000 0.992 152 D CB 0.081 40.959 40.800 0.130 0.000 1.071 152 D HN 0.541 nan 8.370 nan 0.000 0.514 153 Y N 2.443 122.812 120.300 0.114 0.000 2.556 153 Y HA -0.140 4.222 4.550 -0.313 0.000 0.290 153 Y C 2.130 178.105 175.900 0.126 0.000 1.149 153 Y CA 0.625 58.807 58.100 0.136 0.000 1.329 153 Y CB -0.225 38.300 38.460 0.108 0.000 0.975 153 Y HN 0.380 nan 8.280 nan 0.000 0.561 154 K N -0.429 120.117 120.400 0.243 0.000 2.076 154 K HA -0.091 4.042 4.320 -0.313 0.000 0.204 154 K C 1.360 178.028 176.600 0.112 0.000 1.051 154 K CA 1.305 57.680 56.287 0.146 0.000 0.949 154 K CB 0.069 32.626 32.500 0.095 0.000 0.726 154 K HN 0.168 nan 8.250 nan 0.000 0.443 155 D N -0.100 120.372 120.400 0.119 0.000 2.197 155 D HA -0.010 4.443 4.640 -0.313 0.000 0.212 155 D C -0.003 176.235 176.300 -0.104 0.000 0.963 155 D CA 0.816 54.801 54.000 -0.024 0.000 0.864 155 D CB 0.090 40.841 40.800 -0.082 0.000 1.009 155 D HN -0.026 nan 8.370 nan 0.000 0.479 156 F N 2.277 122.301 119.950 0.123 0.000 2.368 156 F HA 0.222 4.557 4.527 -0.319 0.000 0.362 156 F C 0.708 176.665 175.800 0.262 0.000 1.137 156 F CA -0.569 57.532 58.000 0.169 0.000 1.161 156 F CB 0.661 39.736 39.000 0.126 0.000 1.265 156 F HN -0.499 nan 8.300 nan 0.000 0.530 157 K N 4.264 124.831 120.400 0.278 0.000 2.201 157 K HA 0.338 4.470 4.320 -0.313 0.000 0.278 157 K C -0.602 176.065 176.600 0.111 0.000 1.027 157 K CA -0.956 55.434 56.287 0.173 0.000 0.909 157 K CB 2.074 34.616 32.500 0.069 0.000 1.062 157 K HN 0.509 nan 8.250 nan 0.000 0.465 158 L N 4.262 125.457 121.223 -0.047 0.000 2.361 158 L HA 0.173 4.325 4.340 -0.313 0.000 0.278 158 L C -0.481 176.249 176.870 -0.235 0.000 1.113 158 L CA -0.011 54.575 54.840 -0.424 0.000 0.849 158 L CB 0.058 41.773 42.059 -0.574 0.000 1.155 158 L HN 0.463 nan 8.230 nan 0.000 0.452 159 L N 4.393 125.486 121.223 -0.218 0.000 2.439 159 L HA 0.249 4.401 4.340 -0.313 0.000 0.269 159 L C 1.529 178.338 176.870 -0.101 0.000 1.179 159 L CA 0.064 54.847 54.840 -0.095 0.000 0.828 159 L CB 0.674 42.720 42.059 -0.022 0.000 1.106 159 L HN 0.825 nan 8.230 nan 0.000 0.467 160 T N -2.440 112.085 114.554 -0.047 0.000 3.067 160 T HA 0.046 4.208 4.350 -0.313 0.000 0.257 160 T C 0.359 175.059 174.700 0.001 0.000 1.105 160 T CA 0.159 62.237 62.100 -0.036 0.000 1.104 160 T CB 0.130 68.981 68.868 -0.027 0.000 0.925 160 T HN 0.727 nan 8.240 nan 0.000 0.498 161 E N -0.921 119.300 120.200 0.035 0.000 2.375 161 E HA 0.462 4.625 4.350 -0.313 0.000 0.280 161 E C -2.303 174.394 176.600 0.163 0.000 0.972 161 E CA -1.023 55.424 56.400 0.079 0.000 0.782 161 E CB 1.950 31.678 29.700 0.046 0.000 1.229 161 E HN 0.225 nan 8.360 nan 0.000 0.439 162 Y N 2.345 122.668 120.300 0.039 0.000 2.441 162 Y HA 0.370 4.936 4.550 0.027 0.000 0.334 162 Y C -2.558 173.398 175.900 0.094 0.000 1.061 162 Y CA -1.873 56.267 58.100 0.067 0.000 1.032 162 Y CB 2.200 40.712 38.460 0.087 0.000 1.266 162 Y HN 0.423 nan 8.280 nan 0.000 0.441 163 P HA 0.154 nan 4.420 nan 0.000 0.255 163 P C 0.430 177.771 177.300 0.068 0.000 1.173 163 P CA 2.289 65.306 63.100 -0.138 0.000 0.780 163 P CB 0.138 31.646 31.700 -0.319 0.000 0.758 164 G N 1.791 110.658 108.800 0.111 0.000 2.141 164 G HA2 -0.188 3.584 3.960 -0.313 0.000 0.242 164 G HA3 -0.188 3.584 3.960 -0.313 0.000 0.242 164 G C -0.038 174.996 174.900 0.224 0.000 0.982 164 G CA -0.335 44.853 45.100 0.148 0.000 0.662 164 G HN 0.519 nan 8.290 nan 0.000 0.527 165 V N 1.955 122.030 119.914 0.269 0.000 2.334 165 V HA 0.441 4.374 4.120 -0.313 0.000 0.281 165 V C -1.484 174.732 176.094 0.204 0.000 1.016 165 V CA -1.613 60.852 62.300 0.274 0.000 0.832 165 V CB 1.537 33.592 31.823 0.388 0.000 0.999 165 V HN 0.149 nan 8.190 nan 0.000 0.439 166 P HA 0.051 nan 4.420 nan 0.000 0.264 166 P C 0.539 177.947 177.300 0.180 0.000 1.179 166 P CA 0.327 63.536 63.100 0.181 0.000 0.763 166 P CB 0.845 32.687 31.700 0.237 0.000 0.806 167 A N 2.654 125.540 122.820 0.110 0.000 1.924 167 A HA 0.020 4.153 4.320 -0.313 0.000 0.211 167 A C 0.643 178.250 177.584 0.038 0.000 1.198 167 A CA 0.697 52.780 52.037 0.077 0.000 0.657 167 A CB -0.462 18.567 19.000 0.049 0.000 0.852 167 A HN 0.494 nan 8.150 nan 0.000 0.454 168 D N -0.193 120.218 120.400 0.018 0.000 2.361 168 D HA 0.255 4.708 4.640 -0.313 0.000 0.239 168 D C 0.196 176.453 176.300 -0.072 0.000 1.200 168 D CA -0.087 53.899 54.000 -0.025 0.000 0.915 168 D CB 0.379 41.163 40.800 -0.027 0.000 1.170 168 D HN 0.248 nan 8.370 nan 0.000 0.444 169 I N 1.669 122.176 120.570 -0.104 0.000 2.618 169 I HA -0.072 3.910 4.170 -0.313 0.000 0.284 169 I C 0.929 176.897 176.117 -0.249 0.000 1.146 169 I CA -0.067 61.125 61.300 -0.179 0.000 1.425 169 I CB 0.228 38.145 38.000 -0.138 0.000 1.383 169 I HN 0.009 nan 8.210 nan 0.000 0.562 170 Q N 5.974 125.502 119.800 -0.454 0.000 2.193 170 Q HA 0.483 4.635 4.340 -0.313 0.000 0.246 170 Q C -0.618 175.010 176.000 -0.620 0.000 0.959 170 Q CA -0.516 54.940 55.803 -0.578 0.000 0.904 170 Q CB 2.326 30.513 28.738 -0.918 0.000 1.238 170 Q HN 0.570 nan 8.270 nan 0.000 0.469 171 E N 0.418 120.358 120.200 -0.433 0.000 2.308 171 E HA 0.409 4.571 4.350 -0.313 0.000 0.275 171 E C -1.724 174.787 176.600 -0.148 0.000 0.890 171 E CA -0.255 55.985 56.400 -0.267 0.000 0.754 171 E CB 1.963 31.582 29.700 -0.135 0.000 1.207 171 E HN 0.601 nan 8.360 nan 0.000 0.426 172 E N 3.616 123.791 120.200 -0.041 0.000 2.363 172 E HA 0.142 4.304 4.350 -0.313 0.000 0.281 172 E C -1.131 175.497 176.600 0.047 0.000 0.953 172 E CA -0.462 55.969 56.400 0.051 0.000 0.778 172 E CB 0.952 30.757 29.700 0.175 0.000 1.220 172 E HN 0.617 nan 8.360 nan 0.000 0.431 173 D N 3.079 123.499 120.400 0.034 0.000 2.737 173 D HA -0.252 4.201 4.640 -0.313 0.000 0.233 173 D C 0.726 177.023 176.300 -0.004 0.000 1.155 173 D CA 1.591 55.606 54.000 0.024 0.000 0.667 173 D CB -1.224 39.601 40.800 0.042 0.000 1.060 173 D HN 1.047 nan 8.370 nan 0.000 0.427 174 G N -1.007 107.781 108.800 -0.021 0.000 2.184 174 G HA2 -0.305 3.467 3.960 -0.313 0.000 0.264 174 G HA3 -0.305 3.467 3.960 -0.313 0.000 0.264 174 G C 0.264 175.099 174.900 -0.110 0.000 0.975 174 G CA 0.386 45.460 45.100 -0.043 0.000 0.642 174 G HN 0.473 nan 8.290 nan 0.000 0.536 175 I N 0.776 121.266 120.570 -0.133 0.000 2.412 175 I HA 0.435 4.417 4.170 -0.313 0.000 0.296 175 I C 0.483 176.563 176.117 -0.062 0.000 0.987 175 I CA -0.761 60.368 61.300 -0.285 0.000 1.180 175 I CB 1.413 39.310 38.000 -0.171 0.000 1.340 175 I HN 0.210 nan 8.210 nan 0.000 0.455 176 Q N 5.329 125.201 119.800 0.121 0.000 2.266 176 Q HA 0.633 4.786 4.340 -0.313 0.000 0.261 176 Q C -1.461 174.584 176.000 0.075 0.000 0.985 176 Q CA -0.628 55.191 55.803 0.028 0.000 0.873 176 Q CB 2.587 31.347 28.738 0.037 0.000 1.306 176 Q HN 0.566 nan 8.270 nan 0.000 0.447 177 Y N -1.859 118.355 120.300 -0.142 0.000 2.638 177 Y HA 0.647 5.006 4.550 -0.317 0.000 0.335 177 Y C -1.778 173.913 175.900 -0.348 0.000 1.155 177 Y CA -1.509 56.436 58.100 -0.257 0.000 1.046 177 Y CB 1.221 39.475 38.460 -0.344 0.000 1.303 177 Y HN 0.519 nan 8.280 nan 0.000 0.460 178 K N 1.179 121.471 120.400 -0.180 0.000 2.464 178 K HA 0.674 4.806 4.320 -0.313 0.000 0.253 178 K C -2.017 174.430 176.600 -0.255 0.000 0.933 178 K CA -0.710 55.422 56.287 -0.258 0.000 0.801 178 K CB 2.177 34.603 32.500 -0.123 0.000 1.271 178 K HN 0.424 nan 8.250 nan 0.000 0.430 179 F N 1.574 121.522 119.950 -0.003 0.000 2.410 179 F HA 0.325 4.676 4.527 -0.293 0.000 0.348 179 F C 0.294 176.095 175.800 0.001 0.000 1.106 179 F CA -0.194 57.793 58.000 -0.022 0.000 1.163 179 F CB 1.081 40.003 39.000 -0.129 0.000 1.129 179 F HN 0.502 nan 8.300 nan 0.000 0.516 180 E N 1.474 121.804 120.200 0.217 0.000 2.312 180 E HA 0.744 4.906 4.350 -0.313 0.000 0.267 180 E C -1.518 175.076 176.600 -0.010 0.000 0.894 180 E CA -1.072 55.347 56.400 0.032 0.000 0.773 180 E CB 3.042 32.724 29.700 -0.031 0.000 1.241 180 E HN 0.278 nan 8.360 nan 0.000 0.432 181 V N 2.086 121.857 119.914 -0.240 0.000 2.577 181 V HA 0.394 4.326 4.120 -0.313 0.000 0.303 181 V C -1.410 174.445 176.094 -0.398 0.000 1.042 181 V CA -0.916 61.148 62.300 -0.394 0.000 0.872 181 V CB 0.687 32.135 31.823 -0.625 0.000 0.998 181 V HN 0.583 nan 8.190 nan 0.000 0.423 182 Y N 2.241 122.447 120.300 -0.157 0.000 2.468 182 Y HA 0.724 5.088 4.550 -0.311 0.000 0.342 182 Y C 0.132 176.075 175.900 0.072 0.000 1.021 182 Y CA -0.616 57.498 58.100 0.024 0.000 1.079 182 Y CB 2.139 40.686 38.460 0.144 0.000 1.226 182 Y HN 0.618 nan 8.280 nan 0.000 0.460 183 Q N 2.553 122.502 119.800 0.249 0.000 2.323 183 Q HA 0.381 4.534 4.340 -0.313 0.000 0.271 183 Q C -1.579 174.403 176.000 -0.030 0.000 1.048 183 Q CA -1.084 54.790 55.803 0.118 0.000 0.792 183 Q CB 1.808 30.575 28.738 0.050 0.000 1.280 183 Q HN 0.667 nan 8.270 nan 0.000 0.441 184 K N 2.124 122.397 120.400 -0.212 0.000 2.307 184 K HA 0.488 4.620 4.320 -0.313 0.000 0.263 184 K C -1.376 175.118 176.600 -0.177 0.000 0.973 184 K CA -0.402 55.619 56.287 -0.444 0.000 0.846 184 K CB 1.570 33.422 32.500 -1.081 0.000 1.100 184 K HN 0.475 nan 8.250 nan 0.000 0.438 185 S N 3.150 118.775 115.700 -0.126 0.000 2.429 185 S HA 0.389 4.671 4.470 -0.313 0.000 0.302 185 S C -0.378 174.188 174.600 -0.057 0.000 1.115 185 S CA -0.772 57.392 58.200 -0.059 0.000 1.095 185 S CB 1.107 64.287 63.200 -0.033 0.000 0.987 185 S HN 0.451 nan 8.310 nan 0.000 0.474 186 V N 0.000 119.892 119.914 -0.036 0.000 2.409 186 V HA 0.000 3.932 4.120 -0.313 0.000 0.244 186 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 186 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556