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 1nlf_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PAVLERQRKS KGVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.455 177.584 -0.215 0.000 1.274 2 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 2 A CB 0.000 18.904 19.000 -0.159 0.000 0.831 3 T N 1.958 116.338 114.554 -0.290 0.000 2.829 3 T HA 0.724 5.039 4.350 -0.057 0.000 0.280 3 T C -0.903 173.555 174.700 -0.403 0.000 0.999 3 T CA -0.309 61.641 62.100 -0.249 0.000 0.983 3 T CB 0.744 69.549 68.868 -0.105 0.000 0.968 3 T HN 0.558 nan 8.240 nan 0.000 0.446 4 H N 1.524 120.593 119.070 -0.001 0.000 2.622 4 H HA 0.428 4.949 4.556 -0.057 0.000 0.363 4 H C -0.226 175.095 175.328 -0.012 0.000 1.151 4 H CA -0.935 55.108 56.048 -0.008 0.000 1.184 4 H CB 1.530 31.287 29.762 -0.009 0.000 1.643 4 H HN 0.264 nan 8.280 nan 0.000 0.531 5 K N 2.286 122.751 120.400 0.108 0.000 2.154 5 K HA 0.299 4.585 4.320 -0.057 0.000 0.264 5 K C -2.115 174.509 176.600 0.040 0.000 1.008 5 K CA -1.732 54.584 56.287 0.048 0.000 0.937 5 K CB 0.311 32.826 32.500 0.024 0.000 1.002 5 K HN 0.401 nan 8.250 nan 0.000 0.469 6 P HA 0.095 nan 4.420 nan 0.000 0.269 6 P C -0.130 177.154 177.300 -0.026 0.000 1.215 6 P CA -0.262 62.835 63.100 -0.005 0.000 0.780 6 P CB 0.394 32.088 31.700 -0.011 0.000 0.898 7 I N 2.483 123.025 120.570 -0.046 0.000 2.588 7 I HA 0.009 4.144 4.170 -0.057 0.000 0.283 7 I C 0.920 176.983 176.117 -0.089 0.000 1.119 7 I CA 0.024 61.281 61.300 -0.072 0.000 1.419 7 I CB -0.231 37.712 38.000 -0.094 0.000 1.394 7 I HN 0.403 nan 8.210 nan 0.000 0.562 8 N N 7.047 125.691 118.700 -0.094 0.000 2.439 8 N HA 0.165 4.870 4.740 -0.057 0.000 0.243 8 N C 0.958 176.363 175.510 -0.176 0.000 1.088 8 N CA -0.096 52.892 53.050 -0.105 0.000 0.940 8 N CB 0.628 39.069 38.487 -0.076 0.000 1.180 8 N HN 0.487 nan 8.380 nan 0.000 0.505 9 I N 2.429 122.857 120.570 -0.236 0.000 2.179 9 I HA -0.287 3.848 4.170 -0.057 0.000 0.242 9 I C 1.861 177.623 176.117 -0.591 0.000 1.088 9 I CA 0.682 61.702 61.300 -0.467 0.000 1.357 9 I CB -0.047 37.686 38.000 -0.444 0.000 1.051 9 I HN 0.415 nan 8.210 nan 0.000 0.409 10 L N 0.829 121.882 121.223 -0.283 0.000 2.042 10 L HA -0.245 4.060 4.340 -0.057 0.000 0.210 10 L C 2.563 179.404 176.870 -0.047 0.000 1.076 10 L CA 1.843 56.627 54.840 -0.094 0.000 0.749 10 L CB -0.802 41.255 42.059 -0.003 0.000 0.893 10 L HN 0.291 nan 8.230 nan 0.000 0.432 11 E N -0.884 119.269 120.200 -0.078 0.000 2.110 11 E HA -0.227 4.089 4.350 -0.057 0.000 0.193 11 E C 2.090 178.669 176.600 -0.036 0.000 0.988 11 E CA 1.061 57.438 56.400 -0.039 0.000 0.804 11 E CB -0.003 29.669 29.700 -0.047 0.000 0.745 11 E HN 0.502 nan 8.360 nan 0.000 0.458 12 A N 0.479 123.233 122.820 -0.110 0.000 1.930 12 A HA -0.107 4.179 4.320 -0.057 0.000 0.217 12 A C 1.968 179.594 177.584 0.069 0.000 1.175 12 A CA 0.956 52.947 52.037 -0.077 0.000 0.627 12 A CB -0.820 18.076 19.000 -0.173 0.000 0.815 12 A HN 0.387 nan 8.150 nan 0.000 0.443 13 F N -0.101 119.844 119.950 -0.009 0.000 2.084 13 F HA -0.122 4.370 4.527 -0.057 0.000 0.296 13 F C 2.967 178.764 175.800 -0.005 0.000 1.111 13 F CA 0.408 58.405 58.000 -0.006 0.000 1.224 13 F CB -0.257 38.741 39.000 -0.004 0.000 0.991 13 F HN 0.312 nan 8.300 nan 0.000 0.471 14 A N 0.236 123.181 122.820 0.208 0.000 1.892 14 A HA 0.030 4.316 4.320 -0.057 0.000 0.218 14 A C 1.113 178.739 177.584 0.069 0.000 1.188 14 A CA 1.816 53.917 52.037 0.108 0.000 0.631 14 A CB -0.903 18.140 19.000 0.073 0.000 0.822 14 A HN 0.294 nan 8.150 nan 0.000 0.447 15 A N -2.430 120.424 122.820 0.057 0.000 2.498 15 A HA 0.698 4.983 4.320 -0.057 0.000 0.298 15 A C -0.013 177.590 177.584 0.032 0.000 1.075 15 A CA -0.101 51.958 52.037 0.036 0.000 0.714 15 A CB 0.728 19.741 19.000 0.021 0.000 1.299 15 A HN 1.532 nan 8.150 nan 0.000 0.407 16 A N 2.265 125.100 122.820 0.025 0.000 2.524 16 A HA 0.558 4.843 4.320 -0.057 0.000 0.250 16 A C -2.025 175.561 177.584 0.004 0.000 1.078 16 A CA -0.570 51.478 52.037 0.019 0.000 0.761 16 A CB -0.965 18.045 19.000 0.017 0.000 1.012 16 A HN 0.590 nan 8.150 nan 0.000 0.500 17 P HA 0.367 nan 4.420 nan 0.000 0.272 17 P C -2.319 174.966 177.300 -0.026 0.000 1.240 17 P CA -0.805 62.281 63.100 -0.024 0.000 0.791 17 P CB -0.308 31.368 31.700 -0.041 0.000 0.978 18 P HA 0.205 nan 4.420 nan 0.000 0.270 18 P C -2.295 174.978 177.300 -0.044 0.000 1.223 18 P CA -0.734 62.346 63.100 -0.033 0.000 0.785 18 P CB -1.008 30.669 31.700 -0.039 0.000 0.923 19 P HA 0.073 nan 4.420 nan 0.000 0.269 19 P C -0.519 176.725 177.300 -0.093 0.000 1.209 19 P CA -0.239 62.844 63.100 -0.030 0.000 0.776 19 P CB 0.235 31.942 31.700 0.011 0.000 0.876 20 L N 2.662 123.793 121.223 -0.154 0.000 2.485 20 L HA 0.044 4.350 4.340 -0.057 0.000 0.275 20 L C 0.590 177.197 176.870 -0.438 0.000 1.207 20 L CA 0.634 55.257 54.840 -0.362 0.000 0.855 20 L CB -0.494 41.230 42.059 -0.558 0.000 1.114 20 L HN 0.365 nan 8.230 nan 0.000 0.485 21 D N 2.571 122.722 120.400 -0.415 0.000 2.359 21 D HA 0.173 4.778 4.640 -0.057 0.000 0.230 21 D C -1.196 174.887 176.300 -0.363 0.000 1.118 21 D CA -0.132 53.701 54.000 -0.279 0.000 0.844 21 D CB 0.055 40.757 40.800 -0.162 0.000 1.059 21 D HN 0.224 nan 8.370 nan 0.000 0.493 22 Y N 2.796 123.062 120.300 -0.056 0.000 2.326 22 Y HA 0.197 4.713 4.550 -0.058 0.000 0.337 22 Y C 1.280 177.111 175.900 -0.116 0.000 1.023 22 Y CA -0.704 57.343 58.100 -0.088 0.000 1.143 22 Y CB 1.929 40.351 38.460 -0.064 0.000 1.183 22 Y HN 0.232 nan 8.280 nan 0.000 0.485 23 V N 4.995 124.886 119.914 -0.038 0.000 2.591 23 V HA 0.070 4.156 4.120 -0.057 0.000 0.249 23 V C 0.185 176.198 176.094 -0.134 0.000 1.053 23 V CA 1.402 63.641 62.300 -0.101 0.000 1.068 23 V CB -0.105 31.624 31.823 -0.158 0.000 0.689 23 V HN 0.655 nan 8.190 nan 0.000 0.462 24 L N -0.946 120.150 121.223 -0.211 0.000 2.403 24 L HA 0.492 4.798 4.340 -0.057 0.000 0.253 24 L C -2.654 174.094 176.870 -0.205 0.000 1.045 24 L CA -2.156 52.537 54.840 -0.245 0.000 0.845 24 L CB 2.106 43.895 42.059 -0.450 0.000 1.447 24 L HN -0.145 nan 8.230 nan 0.000 0.411 25 P HA 0.070 nan 4.420 nan 0.000 0.258 25 P C -0.418 176.859 177.300 -0.038 0.000 1.187 25 P CA 0.803 63.760 63.100 -0.239 0.000 0.767 25 P CB 0.072 31.354 31.700 -0.697 0.000 0.770 26 N N -0.234 118.378 118.700 -0.147 0.000 2.936 26 N HA -0.226 4.480 4.740 -0.057 0.000 0.236 26 N C -0.001 175.683 175.510 0.290 0.000 0.930 26 N CA 0.687 53.789 53.050 0.087 0.000 0.966 26 N CB -1.246 37.393 38.487 0.254 0.000 1.090 26 N HN 0.425 nan 8.380 nan 0.000 0.592 27 M N 1.879 121.433 119.600 -0.077 0.000 2.129 27 M HA 0.349 4.794 4.480 -0.057 0.000 0.348 27 M C -0.594 175.680 176.300 -0.044 0.000 1.116 27 M CA -0.709 54.344 55.300 -0.412 0.000 1.022 27 M CB 0.947 32.672 32.600 -1.457 0.000 1.599 27 M HN -0.132 nan 8.290 nan 0.000 0.449 28 V N 4.823 124.739 119.914 0.003 0.000 2.614 28 V HA 0.279 4.364 4.120 -0.057 0.000 0.291 28 V C 0.704 176.718 176.094 -0.134 0.000 1.049 28 V CA -0.585 61.644 62.300 -0.119 0.000 1.038 28 V CB 0.738 32.504 31.823 -0.096 0.000 0.980 28 V HN 0.961 nan 8.190 nan 0.000 0.481 29 A N 3.919 126.645 122.820 -0.157 0.000 2.511 29 A HA 0.510 4.796 4.320 -0.057 0.000 0.242 29 A C 1.411 178.943 177.584 -0.085 0.000 1.069 29 A CA 0.559 52.525 52.037 -0.118 0.000 0.763 29 A CB -0.392 18.543 19.000 -0.109 0.000 1.001 29 A HN 2.230 nan 8.150 nan 0.000 0.498 30 G N 1.311 110.074 108.800 -0.062 0.000 2.131 30 G HA2 -0.040 3.885 3.960 -0.057 0.000 0.223 30 G HA3 -0.040 3.885 3.960 -0.057 0.000 0.223 30 G C 0.349 175.245 174.900 -0.006 0.000 0.990 30 G CA 0.949 46.033 45.100 -0.028 0.000 0.671 30 G HN 2.237 nan 8.290 nan 0.000 0.521 31 T N -3.173 111.369 114.554 -0.020 0.000 2.773 31 T HA 0.798 5.114 4.350 -0.057 0.000 0.278 31 T C -0.314 174.394 174.700 0.013 0.000 1.011 31 T CA -0.340 61.767 62.100 0.012 0.000 1.014 31 T CB 2.731 71.613 68.868 0.023 0.000 1.293 31 T HN 0.884 nan 8.240 nan 0.000 0.554 32 V N 0.342 120.291 119.914 0.058 0.000 2.581 32 V HA 0.832 4.918 4.120 -0.057 0.000 0.303 32 V C 0.718 176.871 176.094 0.098 0.000 1.041 32 V CA -0.215 62.136 62.300 0.087 0.000 0.907 32 V CB 1.168 33.084 31.823 0.155 0.000 0.994 32 V HN 1.350 nan 8.190 nan 0.000 0.442 33 G N 1.891 110.726 108.800 0.059 0.000 2.725 33 G HA2 0.858 4.783 3.960 -0.057 0.000 0.288 33 G HA3 0.858 4.783 3.960 -0.057 0.000 0.288 33 G C -1.379 173.417 174.900 -0.172 0.000 1.399 33 G CA -0.277 44.928 45.100 0.176 0.000 0.859 33 G HN 1.119 nan 8.290 nan 0.000 0.479 34 A N -0.611 122.120 122.820 -0.149 0.000 2.475 34 A HA 0.737 5.023 4.320 -0.057 0.000 0.301 34 A C -1.693 175.788 177.584 -0.171 0.000 1.059 34 A CA -0.592 51.111 52.037 -0.556 0.000 0.710 34 A CB 2.027 20.534 19.000 -0.822 0.000 1.288 34 A HN 1.457 nan 8.150 nan 0.000 0.408 35 L N 2.763 123.934 121.223 -0.087 0.000 2.319 35 L HA 0.735 5.041 4.340 -0.057 0.000 0.281 35 L C -1.181 175.740 176.870 0.085 0.000 1.005 35 L CA -0.280 54.589 54.840 0.047 0.000 0.828 35 L CB 1.332 43.461 42.059 0.115 0.000 1.227 35 L HN 0.453 nan 8.230 nan 0.000 0.415 36 V N 4.130 124.112 119.914 0.113 0.000 2.769 36 V HA 0.966 5.052 4.120 -0.057 0.000 0.312 36 V C -0.266 175.931 176.094 0.170 0.000 1.061 36 V CA 0.059 62.458 62.300 0.164 0.000 0.931 36 V CB 1.873 33.810 31.823 0.190 0.000 1.010 36 V HN 0.997 nan 8.190 nan 0.000 0.433 37 S N 3.829 119.616 115.700 0.145 0.000 2.645 37 S HA 0.559 4.994 4.470 -0.057 0.000 0.268 37 S C -3.471 171.201 174.600 0.120 0.000 1.110 37 S CA -1.044 57.239 58.200 0.139 0.000 0.823 37 S CB 1.713 65.012 63.200 0.165 0.000 1.091 37 S HN 0.408 nan 8.310 nan 0.000 0.466 38 P HA 0.379 nan 4.420 nan 0.000 0.272 38 P C 0.254 177.588 177.300 0.056 0.000 1.230 38 P CA 0.187 63.316 63.100 0.049 0.000 0.788 38 P CB 0.197 31.912 31.700 0.025 0.000 0.949 39 G N 0.641 109.400 108.800 -0.068 0.000 2.432 39 G HA2 0.329 4.254 3.960 -0.057 0.000 0.239 39 G HA3 0.329 4.254 3.960 -0.057 0.000 0.239 39 G C 0.955 175.808 174.900 -0.077 0.000 1.291 39 G CA 0.318 45.285 45.100 -0.222 0.000 0.863 39 G HN 0.855 nan 8.290 nan 0.000 0.560 40 G N 0.510 109.302 108.800 -0.014 0.000 2.176 40 G HA2 0.000 3.926 3.960 -0.057 0.000 0.253 40 G HA3 0.000 3.926 3.960 -0.057 0.000 0.253 40 G C 1.278 176.201 174.900 0.038 0.000 0.979 40 G CA 1.012 46.117 45.100 0.008 0.000 0.641 40 G HN 1.733 nan 8.290 nan 0.000 0.530 41 A N -0.309 122.551 122.820 0.068 0.000 2.067 41 A HA 0.542 4.827 4.320 -0.057 0.000 0.217 41 A C 2.466 180.104 177.584 0.090 0.000 1.156 41 A CA 2.226 54.313 52.037 0.085 0.000 0.683 41 A CB -0.279 18.786 19.000 0.108 0.000 0.808 41 A HN 2.451 nan 8.150 nan 0.000 0.455 42 G N -1.091 107.760 108.800 0.086 0.000 2.151 42 G HA2 -0.161 3.765 3.960 -0.057 0.000 0.140 42 G HA3 -0.161 3.765 3.960 -0.057 0.000 0.140 42 G C 0.759 175.691 174.900 0.054 0.000 1.020 42 G CA 0.399 45.538 45.100 0.065 0.000 0.688 42 G HN 0.390 nan 8.290 nan 0.000 0.500 43 K N 0.620 121.073 120.400 0.088 0.000 2.063 43 K HA -0.055 4.231 4.320 -0.057 0.000 0.208 43 K C 2.550 179.177 176.600 0.045 0.000 1.048 43 K CA 1.681 58.012 56.287 0.074 0.000 0.928 43 K CB -0.207 32.360 32.500 0.111 0.000 0.713 43 K HN 0.302 nan 8.250 nan 0.000 0.442 44 S N 0.973 116.721 115.700 0.079 0.000 2.382 44 S HA -0.153 4.282 4.470 -0.057 0.000 0.228 44 S C 1.840 176.431 174.600 -0.014 0.000 1.027 44 S CA 1.326 59.576 58.200 0.083 0.000 0.991 44 S CB -0.129 63.159 63.200 0.147 0.000 0.823 44 S HN 0.231 nan 8.310 nan 0.000 0.469 45 M N 1.374 120.959 119.600 -0.025 0.000 2.156 45 M HA 0.103 4.548 4.480 -0.057 0.000 0.264 45 M C 1.813 178.018 176.300 -0.158 0.000 1.067 45 M CA 1.198 56.450 55.300 -0.081 0.000 1.131 45 M CB -0.652 31.913 32.600 -0.059 0.000 1.368 45 M HN 0.278 nan 8.290 nan 0.000 0.416 46 L N 0.488 121.615 121.223 -0.159 0.000 2.046 46 L HA -0.020 4.286 4.340 -0.057 0.000 0.208 46 L C 2.313 179.038 176.870 -0.241 0.000 1.077 46 L CA 2.251 56.943 54.840 -0.246 0.000 0.747 46 L CB -1.220 40.694 42.059 -0.242 0.000 0.896 46 L HN 0.350 nan 8.230 nan 0.000 0.432 47 A N -0.681 122.027 122.820 -0.187 0.000 1.902 47 A HA -0.214 4.071 4.320 -0.057 0.000 0.217 47 A C 2.246 179.626 177.584 -0.339 0.000 1.181 47 A CA 1.953 53.866 52.037 -0.208 0.000 0.623 47 A CB -1.051 17.870 19.000 -0.132 0.000 0.818 47 A HN 0.486 nan 8.150 nan 0.000 0.443 48 L N -0.202 120.775 121.223 -0.410 0.000 2.083 48 L HA -0.189 4.116 4.340 -0.057 0.000 0.209 48 L C 2.447 179.149 176.870 -0.279 0.000 1.083 48 L CA 2.225 56.795 54.840 -0.451 0.000 0.752 48 L CB -0.618 41.238 42.059 -0.338 0.000 0.899 48 L HN 0.504 nan 8.230 nan 0.000 0.433 49 Q N -1.202 118.450 119.800 -0.246 0.000 2.079 49 Q HA -0.137 4.169 4.340 -0.057 0.000 0.200 49 Q C 2.078 177.961 176.000 -0.195 0.000 0.974 49 Q CA 1.086 56.756 55.803 -0.220 0.000 0.840 49 Q CB -0.131 28.447 28.738 -0.265 0.000 0.898 49 Q HN 0.395 nan 8.270 nan 0.000 0.430 50 L N 0.201 121.301 121.223 -0.205 0.000 2.093 50 L HA -0.106 4.200 4.340 -0.057 0.000 0.208 50 L C 2.354 179.144 176.870 -0.133 0.000 1.085 50 L CA 1.583 56.327 54.840 -0.159 0.000 0.755 50 L CB -1.573 40.393 42.059 -0.155 0.000 0.904 50 L HN 0.183 nan 8.230 nan 0.000 0.435 51 A N -0.013 122.712 122.820 -0.159 0.000 1.877 51 A HA -0.135 4.150 4.320 -0.057 0.000 0.216 51 A C 2.522 180.047 177.584 -0.098 0.000 1.186 51 A CA 1.778 53.738 52.037 -0.129 0.000 0.620 51 A CB -0.607 18.284 19.000 -0.181 0.000 0.822 51 A HN 0.380 nan 8.150 nan 0.000 0.443 52 A N -0.950 121.802 122.820 -0.113 0.000 1.972 52 A HA -0.204 4.082 4.320 -0.057 0.000 0.219 52 A C 2.189 179.732 177.584 -0.067 0.000 1.169 52 A CA 1.788 53.777 52.037 -0.081 0.000 0.635 52 A CB -0.514 18.432 19.000 -0.090 0.000 0.810 52 A HN 0.690 nan 8.150 nan 0.000 0.446 53 Q N -0.343 119.410 119.800 -0.078 0.000 2.016 53 Q HA -0.104 4.202 4.340 -0.057 0.000 0.200 53 Q C 1.984 177.957 176.000 -0.045 0.000 0.978 53 Q CA 1.601 57.368 55.803 -0.059 0.000 0.833 53 Q CB -0.219 28.480 28.738 -0.064 0.000 0.895 53 Q HN 0.683 nan 8.270 nan 0.000 0.427 54 I N 0.890 121.429 120.570 -0.052 0.000 2.361 54 I HA -0.253 3.882 4.170 -0.057 0.000 0.251 54 I C 2.305 178.402 176.117 -0.033 0.000 1.133 54 I CA 0.885 62.160 61.300 -0.042 0.000 1.413 54 I CB -0.363 37.606 38.000 -0.052 0.000 1.073 54 I HN 0.269 nan 8.210 nan 0.000 0.424 55 A N 0.144 122.944 122.820 -0.034 0.000 2.067 55 A HA 0.059 4.344 4.320 -0.057 0.000 0.219 55 A C 1.929 179.501 177.584 -0.019 0.000 1.158 55 A CA 1.546 53.569 52.037 -0.023 0.000 0.661 55 A CB -0.488 18.499 19.000 -0.021 0.000 0.801 55 A HN 0.583 nan 8.150 nan 0.000 0.452 56 G N -3.137 105.650 108.800 -0.023 0.000 2.370 56 G HA2 0.148 4.074 3.960 -0.057 0.000 0.174 56 G HA3 0.148 4.074 3.960 -0.057 0.000 0.174 56 G C 0.629 175.517 174.900 -0.020 0.000 1.002 56 G CA 0.097 45.187 45.100 -0.018 0.000 0.730 56 G HN 1.152 nan 8.290 nan 0.000 0.497 57 G N 0.198 108.982 108.800 -0.027 0.000 2.621 57 G HA2 0.609 4.534 3.960 -0.057 0.000 0.271 57 G HA3 0.609 4.534 3.960 -0.057 0.000 0.271 57 G C -2.025 172.859 174.900 -0.028 0.000 1.236 57 G CA -0.751 44.331 45.100 -0.029 0.000 0.958 57 G HN 0.192 nan 8.290 nan 0.000 0.512 58 P HA 0.168 nan 4.420 nan 0.000 0.274 58 P C -0.647 176.636 177.300 -0.028 0.000 1.246 58 P CA -0.337 62.750 63.100 -0.022 0.000 0.795 58 P CB 0.774 32.462 31.700 -0.019 0.000 1.006 59 D N 0.900 121.292 120.400 -0.014 0.000 2.713 59 D HA 0.077 4.683 4.640 -0.057 0.000 0.229 59 D C 0.964 177.257 176.300 -0.011 0.000 1.136 59 D CA 0.134 54.130 54.000 -0.008 0.000 1.010 59 D CB -0.885 39.927 40.800 0.020 0.000 1.084 59 D HN 0.187 nan 8.370 nan 0.000 0.495 60 L N 0.763 121.956 121.223 -0.049 0.000 2.083 60 L HA -0.149 4.157 4.340 -0.057 0.000 0.209 60 L C 2.123 178.953 176.870 -0.066 0.000 1.083 60 L CA 0.788 55.588 54.840 -0.067 0.000 0.752 60 L CB -0.284 41.699 42.059 -0.128 0.000 0.899 60 L HN 0.386 nan 8.230 nan 0.000 0.433 61 L N -0.616 120.551 121.223 -0.093 0.000 2.376 61 L HA -0.080 4.226 4.340 -0.057 0.000 0.219 61 L C 0.699 177.684 176.870 0.193 0.000 1.133 61 L CA 0.378 55.174 54.840 -0.074 0.000 0.816 61 L CB -0.431 41.520 42.059 -0.180 0.000 0.933 61 L HN 0.300 nan 8.230 nan 0.000 0.449 62 E N -0.226 120.052 120.200 0.129 0.000 2.476 62 E HA -0.196 4.120 4.350 -0.057 0.000 0.251 62 E C 0.082 176.805 176.600 0.206 0.000 1.130 62 E CA 0.391 56.881 56.400 0.150 0.000 0.736 62 E CB -1.471 28.318 29.700 0.148 0.000 1.298 62 E HN 0.475 nan 8.360 nan 0.000 0.400 63 V N -3.073 116.987 119.914 0.243 0.000 3.513 63 V HA 0.739 4.825 4.120 -0.057 0.000 0.297 63 V C 1.355 177.602 176.094 0.254 0.000 1.058 63 V CA -0.127 62.390 62.300 0.361 0.000 1.003 63 V CB 0.977 33.042 31.823 0.404 0.000 1.236 63 V HN 0.141 nan 8.190 nan 0.000 0.436 64 G N -0.114 108.868 108.800 0.302 0.000 2.771 64 G HA2 0.262 4.187 3.960 -0.057 0.000 0.242 64 G HA3 0.262 4.187 3.960 -0.057 0.000 0.242 64 G C -0.211 174.753 174.900 0.107 0.000 1.233 64 G CA 0.077 45.285 45.100 0.180 0.000 0.858 64 G HN 1.083 nan 8.290 nan 0.000 0.591 65 E N -0.845 119.401 120.200 0.076 0.000 2.289 65 E HA 0.401 4.717 4.350 -0.057 0.000 0.278 65 E C -0.242 176.383 176.600 0.042 0.000 1.032 65 E CA -0.150 56.280 56.400 0.051 0.000 0.854 65 E CB 0.563 30.289 29.700 0.044 0.000 1.046 65 E HN 0.307 nan 8.360 nan 0.000 0.409 66 L N 5.658 126.896 121.223 0.026 0.000 2.362 66 L HA 0.537 4.843 4.340 -0.057 0.000 0.271 66 L C -2.022 174.852 176.870 0.007 0.000 1.002 66 L CA -2.453 52.396 54.840 0.015 0.000 0.818 66 L CB 1.830 43.887 42.059 -0.003 0.000 1.298 66 L HN 0.528 nan 8.230 nan 0.000 0.420 67 P HA 0.078 nan 4.420 nan 0.000 0.267 67 P C -0.517 176.776 177.300 -0.012 0.000 1.200 67 P CA -0.185 62.915 63.100 -0.001 0.000 0.772 67 P CB 0.517 32.215 31.700 -0.002 0.000 0.855 68 T N -0.503 114.044 114.554 -0.012 0.000 2.928 68 T HA 0.782 5.098 4.350 -0.057 0.000 0.284 68 T C 0.144 174.834 174.700 -0.017 0.000 1.008 68 T CA -0.559 61.532 62.100 -0.016 0.000 1.057 68 T CB 1.551 70.412 68.868 -0.012 0.000 1.018 68 T HN 0.591 nan 8.240 nan 0.000 0.493 69 G N 1.010 109.798 108.800 -0.019 0.000 2.489 69 G HA2 0.542 4.467 3.960 -0.057 0.000 0.291 69 G HA3 0.542 4.467 3.960 -0.057 0.000 0.291 69 G C -3.506 171.385 174.900 -0.016 0.000 1.487 69 G CA -1.195 43.894 45.100 -0.018 0.000 0.795 69 G HN 0.633 nan 8.290 nan 0.000 0.513 70 P HA 0.373 nan 4.420 nan 0.000 0.265 70 P C -0.415 176.883 177.300 -0.004 0.000 1.193 70 P CA -0.125 62.972 63.100 -0.005 0.000 0.765 70 P CB 1.210 32.908 31.700 -0.003 0.000 0.823 71 V N 4.920 124.837 119.914 0.005 0.000 2.735 71 V HA 0.484 4.570 4.120 -0.057 0.000 0.310 71 V C -0.081 176.039 176.094 0.043 0.000 1.061 71 V CA -0.674 61.634 62.300 0.014 0.000 0.913 71 V CB 2.255 34.079 31.823 0.002 0.000 1.005 71 V HN 0.460 nan 8.190 nan 0.000 0.428 72 I N 4.032 124.638 120.570 0.060 0.000 2.436 72 I HA 0.543 4.679 4.170 -0.057 0.000 0.289 72 I C -1.806 174.407 176.117 0.160 0.000 1.010 72 I CA -0.733 60.623 61.300 0.092 0.000 1.098 72 I CB 1.482 39.520 38.000 0.062 0.000 1.266 72 I HN 0.757 nan 8.210 nan 0.000 0.434 73 Y N 8.056 128.374 120.300 0.030 0.000 2.331 73 Y HA 0.573 5.087 4.550 -0.060 0.000 0.338 73 Y C -1.410 174.533 175.900 0.072 0.000 0.992 73 Y CA -1.301 56.822 58.100 0.039 0.000 1.121 73 Y CB 1.274 39.754 38.460 0.033 0.000 1.184 73 Y HN 0.436 nan 8.280 nan 0.000 0.469 74 L N 9.808 130.893 121.223 -0.230 0.000 2.435 74 L HA 0.385 4.691 4.340 -0.057 0.000 0.253 74 L C -2.549 174.153 176.870 -0.280 0.000 1.087 74 L CA -1.838 52.896 54.840 -0.177 0.000 0.950 74 L CB 1.136 43.268 42.059 0.120 0.000 1.304 74 L HN 0.493 nan 8.230 nan 0.000 0.453 75 P HA 0.174 nan 4.420 nan 0.000 0.287 75 P C 0.125 177.345 177.300 -0.133 0.000 1.307 75 P CA -0.227 62.657 63.100 -0.359 0.000 0.777 75 P CB 2.130 33.573 31.700 -0.428 0.000 0.883 76 A N 3.416 126.201 122.820 -0.058 0.000 2.390 76 A HA 0.134 4.420 4.320 -0.057 0.000 0.232 76 A C 1.285 178.803 177.584 -0.109 0.000 1.233 76 A CA 0.201 52.151 52.037 -0.144 0.000 0.907 76 A CB -0.074 18.711 19.000 -0.358 0.000 0.967 76 A HN 0.521 nan 8.150 nan 0.000 0.512 77 E N -0.167 120.008 120.200 -0.041 0.000 2.508 77 E HA 0.075 4.390 4.350 -0.057 0.000 0.217 77 E C -0.876 175.721 176.600 -0.005 0.000 0.896 77 E CA -0.173 56.217 56.400 -0.016 0.000 1.118 77 E CB 0.361 30.085 29.700 0.039 0.000 1.133 77 E HN 0.437 nan 8.360 nan 0.000 0.526 78 D N 2.648 123.046 120.400 -0.003 0.000 2.210 78 D HA 0.200 4.805 4.640 -0.057 0.000 0.249 78 D C -2.534 173.749 176.300 -0.029 0.000 1.078 78 D CA -1.657 52.343 54.000 -0.001 0.000 0.875 78 D CB 1.173 41.991 40.800 0.029 0.000 1.175 78 D HN -0.169 nan 8.370 nan 0.000 0.440 79 P HA 0.075 nan 4.420 nan 0.000 0.268 79 P C -1.967 175.280 177.300 -0.090 0.000 1.205 79 P CA -1.006 62.061 63.100 -0.054 0.000 0.771 79 P CB 0.547 32.218 31.700 -0.049 0.000 0.858 80 P HA -0.227 nan 4.420 nan 0.000 0.216 80 P C 1.384 178.374 177.300 -0.515 0.000 1.153 80 P CA 1.943 64.905 63.100 -0.230 0.000 0.858 80 P CB -0.494 31.116 31.700 -0.151 0.000 0.789 81 T N -3.097 111.251 114.554 -0.344 0.000 2.881 81 T HA -0.064 4.252 4.350 -0.057 0.000 0.270 81 T C 1.865 176.547 174.700 -0.031 0.000 1.068 81 T CA 1.156 63.105 62.100 -0.251 0.000 1.131 81 T CB -1.055 67.814 68.868 0.001 0.000 0.871 81 T HN 0.025 nan 8.240 nan 0.000 0.479 82 A N 1.751 124.538 122.820 -0.055 0.000 1.929 82 A HA 0.161 4.447 4.320 -0.057 0.000 0.216 82 A C 2.320 179.955 177.584 0.084 0.000 1.176 82 A CA 0.866 52.912 52.037 0.015 0.000 0.628 82 A CB -0.540 18.449 19.000 -0.019 0.000 0.816 82 A HN 0.470 nan 8.150 nan 0.000 0.444 83 I N 0.062 120.640 120.570 0.014 0.000 2.394 83 I HA -0.215 3.921 4.170 -0.057 0.000 0.251 83 I C 2.096 178.332 176.117 0.199 0.000 1.136 83 I CA 1.466 62.824 61.300 0.098 0.000 1.425 83 I CB -1.873 36.173 38.000 0.078 0.000 1.079 83 I HN 0.512 nan 8.210 nan 0.000 0.425 84 H N -0.726 118.425 119.070 0.136 0.000 2.387 84 H HA -0.126 4.391 4.556 -0.065 0.000 0.299 84 H C 2.208 177.584 175.328 0.079 0.000 1.090 84 H CA 1.106 57.207 56.048 0.089 0.000 1.332 84 H CB 0.017 29.806 29.762 0.045 0.000 1.386 84 H HN 0.420 nan 8.280 nan 0.000 0.516 85 H N 0.311 119.489 119.070 0.179 0.000 2.389 85 H HA -0.057 4.468 4.556 -0.052 0.000 0.299 85 H C 2.426 177.843 175.328 0.149 0.000 1.081 85 H CA 0.882 57.013 56.048 0.138 0.000 1.345 85 H CB 0.168 29.980 29.762 0.084 0.000 1.393 85 H HN 0.280 nan 8.280 nan 0.000 0.520 86 R N 0.834 121.478 120.500 0.239 0.000 2.092 86 R HA -0.065 4.240 4.340 -0.057 0.000 0.231 86 R C 2.389 178.765 176.300 0.126 0.000 1.119 86 R CA 0.592 56.786 56.100 0.156 0.000 0.970 86 R CB -0.068 30.305 30.300 0.122 0.000 0.864 86 R HN 0.204 nan 8.270 nan 0.000 0.440 87 L N -0.691 120.619 121.223 0.144 0.000 2.056 87 L HA -0.189 4.116 4.340 -0.057 0.000 0.207 87 L C 2.452 179.381 176.870 0.098 0.000 1.078 87 L CA 1.562 56.466 54.840 0.107 0.000 0.749 87 L CB -0.515 41.619 42.059 0.126 0.000 0.901 87 L HN 0.341 nan 8.230 nan 0.000 0.433 88 H N -0.187 118.906 119.070 0.039 0.000 2.353 88 H HA -0.156 4.407 4.556 0.011 0.000 0.300 88 H C 2.129 177.480 175.328 0.039 0.000 1.090 88 H CA 1.626 57.682 56.048 0.013 0.000 1.327 88 H CB 0.099 29.841 29.762 -0.034 0.000 1.383 88 H HN 0.312 nan 8.280 nan 0.000 0.508 89 A N 0.317 123.215 122.820 0.129 0.000 1.877 89 A HA -0.127 4.159 4.320 -0.057 0.000 0.216 89 A C 2.349 179.997 177.584 0.107 0.000 1.186 89 A CA 1.581 53.683 52.037 0.109 0.000 0.620 89 A CB -0.914 18.171 19.000 0.142 0.000 0.822 89 A HN 0.466 nan 8.150 nan 0.000 0.443 90 L N 0.307 121.565 121.223 0.058 0.000 2.083 90 L HA -0.013 4.293 4.340 -0.057 0.000 0.209 90 L C 2.344 179.248 176.870 0.057 0.000 1.083 90 L CA 2.190 57.045 54.840 0.025 0.000 0.752 90 L CB -1.101 40.935 42.059 -0.039 0.000 0.899 90 L HN 0.303 nan 8.230 nan 0.000 0.433 91 G N -0.926 107.862 108.800 -0.020 0.000 2.450 91 G HA2 -0.282 3.644 3.960 -0.057 0.000 0.220 91 G HA3 -0.282 3.644 3.960 -0.057 0.000 0.220 91 G C 1.555 176.404 174.900 -0.086 0.000 1.130 91 G CA 0.702 45.758 45.100 -0.073 0.000 0.760 91 G HN 0.634 nan 8.290 nan 0.000 0.557 92 A N -0.202 122.558 122.820 -0.100 0.000 2.178 92 A HA -0.006 4.280 4.320 -0.057 0.000 0.218 92 A C 1.847 179.287 177.584 -0.240 0.000 1.157 92 A CA 1.084 53.015 52.037 -0.177 0.000 0.689 92 A CB -0.470 18.404 19.000 -0.209 0.000 0.787 92 A HN 0.583 nan 8.150 nan 0.000 0.465 93 H N -2.034 116.973 119.070 -0.105 0.000 2.551 93 H HA 0.266 4.786 4.556 -0.060 0.000 0.271 93 H C -0.796 174.480 175.328 -0.085 0.000 0.984 93 H CA -0.113 55.874 56.048 -0.102 0.000 1.164 93 H CB 0.406 30.096 29.762 -0.119 0.000 1.437 93 H HN 0.236 nan 8.280 nan 0.000 0.550 94 L N 1.627 122.858 121.223 0.012 0.000 2.346 94 L HA 0.180 4.486 4.340 -0.057 0.000 0.276 94 L C 0.792 177.643 176.870 -0.032 0.000 1.006 94 L CA -0.723 54.110 54.840 -0.011 0.000 0.817 94 L CB 1.795 43.845 42.059 -0.015 0.000 1.272 94 L HN 0.083 nan 8.230 nan 0.000 0.421 95 S N 1.466 117.150 115.700 -0.027 0.000 2.626 95 S HA 0.470 4.906 4.470 -0.057 0.000 0.257 95 S C 1.367 175.951 174.600 -0.027 0.000 1.288 95 S CA 0.042 58.225 58.200 -0.029 0.000 0.980 95 S CB 0.673 63.859 63.200 -0.023 0.000 0.975 95 S HN 0.719 nan 8.310 nan 0.000 0.577 96 A N 0.550 123.355 122.820 -0.025 0.000 1.883 96 A HA -0.111 4.175 4.320 -0.057 0.000 0.217 96 A C 2.139 179.712 177.584 -0.017 0.000 1.186 96 A CA 1.719 53.743 52.037 -0.021 0.000 0.624 96 A CB -1.218 17.771 19.000 -0.018 0.000 0.822 96 A HN 0.936 nan 8.150 nan 0.000 0.444 97 E N -0.441 119.750 120.200 -0.015 0.000 2.150 97 E HA -0.179 4.136 4.350 -0.057 0.000 0.193 97 E C 1.957 178.549 176.600 -0.013 0.000 0.985 97 E CA 1.214 57.606 56.400 -0.013 0.000 0.814 97 E CB -0.157 29.537 29.700 -0.011 0.000 0.752 97 E HN 0.754 nan 8.360 nan 0.000 0.466 98 E N 0.566 120.757 120.200 -0.015 0.000 2.107 98 E HA -0.117 4.199 4.350 -0.057 0.000 0.191 98 E C 2.096 178.686 176.600 -0.017 0.000 0.982 98 E CA 0.503 56.894 56.400 -0.016 0.000 0.809 98 E CB 0.027 29.717 29.700 -0.017 0.000 0.756 98 E HN 0.141 nan 8.360 nan 0.000 0.459 99 R N 0.583 121.072 120.500 -0.019 0.000 2.081 99 R HA -0.165 4.141 4.340 -0.057 0.000 0.235 99 R C 2.402 178.694 176.300 -0.013 0.000 1.131 99 R CA 1.335 57.424 56.100 -0.018 0.000 0.960 99 R CB -0.186 30.101 30.300 -0.022 0.000 0.856 99 R HN 0.035 nan 8.270 nan 0.000 0.436 100 Q N 0.819 120.611 119.800 -0.012 0.000 2.084 100 Q HA -0.090 4.216 4.340 -0.057 0.000 0.202 100 Q C 1.929 177.925 176.000 -0.008 0.000 0.978 100 Q CA 1.963 57.760 55.803 -0.009 0.000 0.844 100 Q CB -0.240 28.492 28.738 -0.009 0.000 0.898 100 Q HN 0.338 nan 8.270 nan 0.000 0.426 101 A N -0.569 122.245 122.820 -0.010 0.000 1.865 101 A HA -0.165 4.121 4.320 -0.057 0.000 0.217 101 A C 2.285 179.863 177.584 -0.010 0.000 1.191 101 A CA 1.826 53.857 52.037 -0.010 0.000 0.623 101 A CB -1.034 17.959 19.000 -0.012 0.000 0.826 101 A HN 0.272 nan 8.150 nan 0.000 0.444 102 V N -0.094 119.812 119.914 -0.013 0.000 2.287 102 V HA -0.277 3.808 4.120 -0.057 0.000 0.248 102 V C 3.068 179.160 176.094 -0.003 0.000 1.053 102 V CA 2.077 64.369 62.300 -0.013 0.000 1.027 102 V CB -1.317 30.495 31.823 -0.018 0.000 0.646 102 V HN 0.633 nan 8.190 nan 0.000 0.447 103 A N -0.230 122.589 122.820 -0.001 0.000 1.978 103 A HA -0.252 4.034 4.320 -0.057 0.000 0.220 103 A C 1.936 179.523 177.584 0.006 0.000 1.170 103 A CA 2.016 54.056 52.037 0.005 0.000 0.636 103 A CB -0.546 18.455 19.000 0.003 0.000 0.810 103 A HN 0.577 nan 8.150 nan 0.000 0.448 104 D N -0.907 119.493 120.400 0.001 0.000 2.277 104 D HA 0.004 4.609 4.640 -0.057 0.000 0.208 104 D C 1.692 177.994 176.300 0.002 0.000 0.962 104 D CA 1.331 55.332 54.000 0.001 0.000 0.865 104 D CB -0.164 40.635 40.800 -0.002 0.000 0.939 104 D HN 0.484 nan 8.370 nan 0.000 0.510 105 G N -0.268 108.532 108.800 0.001 0.000 3.228 105 G HA2 0.230 4.156 3.960 -0.057 0.000 0.245 105 G HA3 0.230 4.156 3.960 -0.057 0.000 0.245 105 G C 0.070 174.974 174.900 0.007 0.000 1.051 105 G CA -0.125 44.975 45.100 0.001 0.000 0.809 105 G HN 0.101 nan 8.290 nan 0.000 0.531 106 L N 1.237 122.468 121.223 0.014 0.000 2.333 106 L HA 0.794 5.100 4.340 -0.057 0.000 0.280 106 L C -1.300 175.599 176.870 0.048 0.000 1.004 106 L CA -1.249 53.609 54.840 0.029 0.000 0.820 106 L CB 2.050 44.122 42.059 0.022 0.000 1.247 106 L HN -0.062 nan 8.230 nan 0.000 0.416 107 L N 6.471 127.734 121.223 0.066 0.000 2.333 107 L HA 0.675 4.980 4.340 -0.057 0.000 0.280 107 L C -1.315 175.624 176.870 0.115 0.000 1.004 107 L CA -0.123 54.762 54.840 0.074 0.000 0.820 107 L CB 1.411 43.504 42.059 0.057 0.000 1.247 107 L HN 0.570 nan 8.230 nan 0.000 0.416 108 I N 4.702 125.343 120.570 0.119 0.000 2.411 108 I HA 0.369 4.505 4.170 -0.057 0.000 0.284 108 I C -0.839 175.326 176.117 0.080 0.000 1.012 108 I CA -0.570 60.816 61.300 0.143 0.000 1.119 108 I CB 1.733 39.859 38.000 0.210 0.000 1.261 108 I HN 0.602 nan 8.210 nan 0.000 0.448 109 Q N 9.144 128.968 119.800 0.040 0.000 2.425 109 Q HA 0.464 4.770 4.340 -0.057 0.000 0.254 109 Q C -2.631 173.368 176.000 -0.001 0.000 1.032 109 Q CA -1.922 53.903 55.803 0.036 0.000 0.798 109 Q CB 1.470 30.244 28.738 0.060 0.000 1.210 109 Q HN 0.233 nan 8.270 nan 0.000 0.491 110 P HA 0.035 nan 4.420 nan 0.000 0.268 110 P C -0.492 176.798 177.300 -0.017 0.000 1.205 110 P CA 0.288 63.367 63.100 -0.033 0.000 0.771 110 P CB 0.629 32.320 31.700 -0.016 0.000 0.858 111 L N 2.362 123.552 121.223 -0.055 0.000 3.333 111 L HA 0.337 4.642 4.340 -0.057 0.000 0.299 111 L C 0.761 177.557 176.870 -0.124 0.000 1.256 111 L CA -0.373 54.424 54.840 -0.072 0.000 1.037 111 L CB 0.212 42.194 42.059 -0.128 0.000 1.423 111 L HN 0.381 nan 8.230 nan 0.000 0.605 112 I N 1.440 121.954 120.570 -0.094 0.000 2.668 112 I HA 0.112 4.248 4.170 -0.057 0.000 0.285 112 I C 1.421 177.491 176.117 -0.078 0.000 1.168 112 I CA 1.457 62.700 61.300 -0.095 0.000 1.424 112 I CB 0.615 38.575 38.000 -0.066 0.000 1.377 112 I HN 0.472 nan 8.210 nan 0.000 0.560 113 G N 3.995 112.738 108.800 -0.095 0.000 2.205 113 G HA2 -0.317 3.609 3.960 -0.057 0.000 0.261 113 G HA3 -0.317 3.609 3.960 -0.057 0.000 0.261 113 G C 0.901 175.768 174.900 -0.055 0.000 0.980 113 G CA 0.582 45.642 45.100 -0.067 0.000 0.632 113 G HN 0.625 nan 8.290 nan 0.000 0.533 114 S N 0.284 115.939 115.700 -0.075 0.000 2.470 114 S HA 0.290 4.726 4.470 -0.057 0.000 0.225 114 S C 1.217 175.764 174.600 -0.088 0.000 1.006 114 S CA 0.633 58.832 58.200 -0.003 0.000 0.934 114 S CB -0.196 63.038 63.200 0.057 0.000 0.778 114 S HN 1.184 nan 8.310 nan 0.000 0.517 115 L N 0.439 121.494 121.223 -0.280 0.000 3.664 115 L HA -0.109 4.196 4.340 -0.057 0.000 0.560 115 L C -2.848 173.584 176.870 -0.729 0.000 1.285 115 L CA -0.661 53.950 54.840 -0.381 0.000 0.864 115 L CB -1.708 40.243 42.059 -0.179 0.000 1.512 115 L HN 0.154 nan 8.230 nan 0.000 0.853 116 P HA 0.165 nan 4.420 nan 0.000 0.271 116 P C -0.186 176.517 177.300 -0.996 0.000 1.216 116 P CA 0.073 61.956 63.100 -2.029 0.000 0.771 116 P CB 0.712 31.442 31.700 -1.616 0.000 0.864 117 N N 3.056 121.312 118.700 -0.741 0.000 2.577 117 N HA 0.156 4.861 4.740 -0.057 0.000 0.275 117 N C 0.293 175.883 175.510 0.133 0.000 1.091 117 N CA -0.414 52.551 53.050 -0.142 0.000 0.843 117 N CB 0.217 38.682 38.487 -0.036 0.000 1.295 117 N HN 0.276 nan 8.380 nan 0.000 0.530 118 I N 2.116 122.797 120.570 0.186 0.000 2.700 118 I HA -0.133 4.003 4.170 -0.057 0.000 0.261 118 I C 0.874 177.153 176.117 0.271 0.000 1.219 118 I CA 0.903 62.378 61.300 0.291 0.000 1.463 118 I CB 0.249 38.403 38.000 0.257 0.000 1.092 118 I HN 0.541 nan 8.210 nan 0.000 0.452 119 M N 0.393 120.101 119.600 0.181 0.000 2.556 119 M HA 0.195 4.641 4.480 -0.057 0.000 0.245 119 M C 0.818 177.193 176.300 0.126 0.000 1.128 119 M CA 0.200 55.571 55.300 0.118 0.000 1.069 119 M CB -0.894 31.753 32.600 0.079 0.000 1.469 119 M HN 0.177 nan 8.290 nan 0.000 0.494 120 A N 0.793 123.733 122.820 0.200 0.000 2.274 120 A HA 0.513 4.798 4.320 -0.057 0.000 0.309 120 A C -1.649 176.074 177.584 0.233 0.000 1.226 120 A CA -1.293 50.866 52.037 0.204 0.000 0.853 120 A CB 0.400 19.564 19.000 0.272 0.000 1.146 120 A HN 0.098 nan 8.150 nan 0.000 0.518 121 P HA -0.224 nan 4.420 nan 0.000 0.216 121 P C 0.884 178.278 177.300 0.156 0.000 1.154 121 P CA 1.702 64.890 63.100 0.147 0.000 0.865 121 P CB 0.287 32.031 31.700 0.073 0.000 0.789 122 E N -1.724 118.523 120.200 0.079 0.000 2.058 122 E HA -0.196 4.120 4.350 -0.057 0.000 0.194 122 E C 1.881 178.409 176.600 -0.119 0.000 0.997 122 E CA 1.440 57.799 56.400 -0.069 0.000 0.801 122 E CB -1.026 28.566 29.700 -0.180 0.000 0.746 122 E HN 0.428 nan 8.360 nan 0.000 0.450 123 W N -0.630 120.729 121.300 0.098 0.000 2.476 123 W HA 0.051 4.676 4.660 -0.058 0.000 0.281 123 W C 2.011 178.595 176.519 0.110 0.000 1.230 123 W CA 0.163 57.565 57.345 0.096 0.000 1.287 123 W CB -0.352 29.169 29.460 0.102 0.000 1.108 123 W HN 0.035 nan 8.180 nan 0.000 0.567 124 F N 1.802 121.897 119.950 0.242 0.000 2.102 124 F HA -0.239 4.254 4.527 -0.057 0.000 0.298 124 F C 1.910 177.770 175.800 0.101 0.000 1.105 124 F CA 2.053 60.147 58.000 0.157 0.000 1.239 124 F CB -0.530 38.534 39.000 0.107 0.000 0.991 124 F HN -0.271 nan 8.300 nan 0.000 0.474 125 D N 0.140 120.634 120.400 0.158 0.000 2.117 125 D HA -0.111 4.495 4.640 -0.057 0.000 0.197 125 D C 2.468 178.724 176.300 -0.073 0.000 0.987 125 D CA 1.482 55.500 54.000 0.030 0.000 0.829 125 D CB -1.074 39.775 40.800 0.081 0.000 0.961 125 D HN 0.457 nan 8.370 nan 0.000 0.460 126 G N 0.541 109.305 108.800 -0.059 0.000 2.402 126 G HA2 -0.163 3.762 3.960 -0.057 0.000 0.216 126 G HA3 -0.163 3.762 3.960 -0.057 0.000 0.216 126 G C 1.772 176.658 174.900 -0.024 0.000 1.162 126 G CA 0.191 45.246 45.100 -0.075 0.000 0.777 126 G HN 0.242 nan 8.290 nan 0.000 0.539 127 L N 0.056 121.288 121.223 0.015 0.000 2.093 127 L HA -0.001 4.305 4.340 -0.057 0.000 0.208 127 L C 2.784 179.579 176.870 -0.124 0.000 1.085 127 L CA 1.410 56.253 54.840 0.004 0.000 0.755 127 L CB -0.269 41.816 42.059 0.043 0.000 0.904 127 L HN 0.221 nan 8.230 nan 0.000 0.435 128 K N 0.313 120.547 120.400 -0.277 0.000 2.097 128 K HA -0.231 4.055 4.320 -0.057 0.000 0.205 128 K C 2.326 178.843 176.600 -0.137 0.000 1.050 128 K CA 1.147 57.266 56.287 -0.281 0.000 0.938 128 K CB 0.072 32.312 32.500 -0.435 0.000 0.718 128 K HN -0.039 nan 8.250 nan 0.000 0.442 129 R N 0.660 121.097 120.500 -0.105 0.000 2.092 129 R HA 0.002 4.308 4.340 -0.057 0.000 0.231 129 R C 1.778 178.053 176.300 -0.041 0.000 1.119 129 R CA 1.668 57.732 56.100 -0.060 0.000 0.970 129 R CB -0.620 29.649 30.300 -0.051 0.000 0.864 129 R HN 0.276 nan 8.270 nan 0.000 0.440 130 A N -0.320 122.480 122.820 -0.033 0.000 2.066 130 A HA 0.142 4.428 4.320 -0.057 0.000 0.218 130 A C 2.132 179.709 177.584 -0.013 0.000 1.157 130 A CA 1.253 53.285 52.037 -0.008 0.000 0.670 130 A CB -0.535 18.479 19.000 0.022 0.000 0.804 130 A HN 0.438 nan 8.150 nan 0.000 0.453 131 A N -0.184 122.616 122.820 -0.034 0.000 2.072 131 A HA 0.122 4.407 4.320 -0.057 0.000 0.216 131 A C 0.786 178.351 177.584 -0.030 0.000 1.156 131 A CA -0.062 51.954 52.037 -0.034 0.000 0.701 131 A CB -0.197 18.771 19.000 -0.053 0.000 0.816 131 A HN 0.576 nan 8.150 nan 0.000 0.458 132 E N -0.428 119.752 120.200 -0.033 0.000 2.480 132 E HA 0.299 4.614 4.350 -0.057 0.000 0.258 132 E C 1.079 177.668 176.600 -0.019 0.000 0.984 132 E CA 0.556 56.940 56.400 -0.027 0.000 0.930 132 E CB 0.041 29.725 29.700 -0.027 0.000 0.936 132 E HN 0.610 nan 8.360 nan 0.000 0.466 133 G N 3.457 112.246 108.800 -0.018 0.000 2.162 133 G HA2 -0.334 3.592 3.960 -0.057 0.000 0.260 133 G HA3 -0.334 3.592 3.960 -0.057 0.000 0.260 133 G C 0.220 175.112 174.900 -0.014 0.000 0.976 133 G CA 0.201 45.292 45.100 -0.015 0.000 0.655 133 G HN 0.474 nan 8.290 nan 0.000 0.533 134 R N -1.244 119.247 120.500 -0.015 0.000 2.720 134 R HA 0.681 4.987 4.340 -0.057 0.000 0.272 134 R C 1.174 177.462 176.300 -0.020 0.000 0.991 134 R CA -0.684 55.407 56.100 -0.014 0.000 1.010 134 R CB 1.030 31.326 30.300 -0.008 0.000 1.141 134 R HN 0.093 nan 8.270 nan 0.000 0.494 135 R N 0.568 121.055 120.500 -0.022 0.000 2.128 135 R HA 0.175 4.480 4.340 -0.057 0.000 0.211 135 R C -0.332 175.945 176.300 -0.040 0.000 1.067 135 R CA 0.951 57.032 56.100 -0.032 0.000 1.010 135 R CB 0.221 30.502 30.300 -0.032 0.000 0.922 135 R HN 0.406 nan 8.270 nan 0.000 0.457 136 L N -0.065 121.140 121.223 -0.031 0.000 2.472 136 L HA 0.500 4.806 4.340 -0.057 0.000 0.260 136 L C -1.739 175.126 176.870 -0.009 0.000 0.963 136 L CA -0.707 54.112 54.840 -0.034 0.000 0.829 136 L CB 2.030 44.059 42.059 -0.049 0.000 1.348 136 L HN 0.124 nan 8.230 nan 0.000 0.408 137 M N 5.103 124.699 119.600 -0.007 0.000 2.259 137 M HA 0.711 5.157 4.480 -0.057 0.000 0.304 137 M C -1.915 174.397 176.300 0.021 0.000 1.019 137 M CA -0.606 54.701 55.300 0.011 0.000 0.922 137 M CB 1.742 34.336 32.600 -0.011 0.000 1.600 137 M HN 0.406 nan 8.290 nan 0.000 0.433 138 V N 6.405 126.366 119.914 0.079 0.000 2.417 138 V HA 0.464 4.550 4.120 -0.057 0.000 0.291 138 V C -0.415 175.727 176.094 0.081 0.000 1.024 138 V CA -0.646 61.727 62.300 0.122 0.000 0.861 138 V CB 1.604 33.572 31.823 0.242 0.000 0.985 138 V HN 0.809 nan 8.190 nan 0.000 0.436 139 L N 4.320 125.528 121.223 -0.025 0.000 2.280 139 L HA 0.587 4.893 4.340 -0.057 0.000 0.287 139 L C -0.702 176.203 176.870 0.059 0.000 1.023 139 L CA -0.257 54.432 54.840 -0.251 0.000 0.819 139 L CB 1.477 43.112 42.059 -0.706 0.000 1.212 139 L HN 0.581 nan 8.230 nan 0.000 0.420 140 D N 2.820 123.340 120.400 0.200 0.000 2.420 140 D HA 0.307 4.913 4.640 -0.057 0.000 0.255 140 D C -0.237 176.200 176.300 0.229 0.000 1.185 140 D CA -0.158 53.975 54.000 0.222 0.000 0.904 140 D CB 1.332 42.284 40.800 0.253 0.000 1.102 140 D HN 0.568 nan 8.370 nan 0.000 0.534 141 T N 0.179 114.856 114.554 0.206 0.000 2.927 141 T HA 0.262 4.577 4.350 -0.057 0.000 0.286 141 T C 1.299 176.186 174.700 0.311 0.000 1.040 141 T CA -0.817 61.389 62.100 0.178 0.000 1.010 141 T CB 1.137 69.974 68.868 -0.052 0.000 1.177 141 T HN 0.101 nan 8.240 nan 0.000 0.546 142 L N 0.726 122.106 121.223 0.261 0.000 2.089 142 L HA -0.036 4.269 4.340 -0.057 0.000 0.213 142 L C 2.710 179.736 176.870 0.259 0.000 1.079 142 L CA 2.032 56.983 54.840 0.186 0.000 0.758 142 L CB -1.030 40.952 42.059 -0.129 0.000 0.891 142 L HN 0.848 nan 8.230 nan 0.000 0.433 143 R N -0.212 120.392 120.500 0.173 0.000 2.139 143 R HA -0.140 4.165 4.340 -0.057 0.000 0.243 143 R C 1.811 178.016 176.300 -0.158 0.000 1.145 143 R CA 1.366 57.466 56.100 0.000 0.000 0.976 143 R CB -0.376 29.951 30.300 0.044 0.000 0.866 143 R HN 0.249 nan 8.270 nan 0.000 0.449 144 R N -0.611 119.841 120.500 -0.079 0.000 2.356 144 R HA 0.087 4.392 4.340 -0.057 0.000 0.234 144 R C 0.048 176.012 176.300 -0.559 0.000 0.929 144 R CA 0.217 56.132 56.100 -0.309 0.000 1.084 144 R CB 0.052 30.146 30.300 -0.344 0.000 1.105 144 R HN 0.240 nan 8.270 nan 0.000 0.515 145 F N -0.944 118.906 119.950 -0.167 0.000 2.683 145 F HA 0.150 4.642 4.527 -0.059 0.000 0.306 145 F C 0.384 176.159 175.800 -0.042 0.000 1.102 145 F CA -0.499 57.416 58.000 -0.143 0.000 1.244 145 F CB 0.316 39.270 39.000 -0.076 0.000 1.029 145 F HN 0.095 nan 8.300 nan 0.000 0.545 146 H N -1.963 117.087 119.070 -0.034 0.000 3.003 146 H HA 0.495 5.017 4.556 -0.057 0.000 0.327 146 H C -0.461 174.837 175.328 -0.050 0.000 1.353 146 H CA -1.255 54.774 56.048 -0.032 0.000 1.142 146 H CB 0.653 30.406 29.762 -0.015 0.000 1.864 146 H HN -0.007 nan 8.280 nan 0.000 0.529 147 I N -1.481 119.092 120.570 0.005 0.000 3.707 147 I HA 0.438 4.574 4.170 -0.057 0.000 0.330 147 I C -0.680 175.482 176.117 0.076 0.000 1.572 147 I CA -0.529 60.738 61.300 -0.055 0.000 1.104 147 I CB 0.369 38.349 38.000 -0.034 0.000 1.240 147 I HN 0.278 nan 8.210 nan 0.000 0.475 148 E N 1.762 122.164 120.200 0.336 0.000 2.292 148 E HA 0.330 4.646 4.350 -0.057 0.000 0.258 148 E C -0.585 176.143 176.600 0.212 0.000 1.115 148 E CA -0.603 55.941 56.400 0.241 0.000 0.929 148 E CB 1.067 30.869 29.700 0.169 0.000 1.161 148 E HN 0.130 nan 8.360 nan 0.000 0.453 149 E N 0.985 121.255 120.200 0.117 0.000 2.152 149 E HA 0.046 4.361 4.350 -0.057 0.000 0.285 149 E C 0.094 176.750 176.600 0.094 0.000 1.043 149 E CA 0.181 56.637 56.400 0.092 0.000 0.839 149 E CB 0.376 30.107 29.700 0.051 0.000 1.069 149 E HN 0.299 nan 8.360 nan 0.000 0.399 150 E N 2.964 123.243 120.200 0.130 0.000 2.515 150 E HA -0.108 4.207 4.350 -0.057 0.000 0.201 150 E C 0.342 176.967 176.600 0.042 0.000 1.071 150 E CA 0.244 56.695 56.400 0.086 0.000 0.880 150 E CB 0.202 29.990 29.700 0.146 0.000 0.828 150 E HN 0.433 nan 8.360 nan 0.000 0.540 151 N N 0.591 119.318 118.700 0.044 0.000 2.373 151 N HA 0.026 4.732 4.740 -0.057 0.000 0.181 151 N C 0.247 175.766 175.510 0.016 0.000 1.082 151 N CA 0.155 53.223 53.050 0.031 0.000 0.885 151 N CB 0.544 39.052 38.487 0.035 0.000 0.977 151 N HN -0.034 nan 8.380 nan 0.000 0.462 152 A N 1.331 124.157 122.820 0.011 0.000 2.310 152 A HA 0.317 4.602 4.320 -0.057 0.000 0.300 152 A C 1.378 178.954 177.584 -0.014 0.000 1.269 152 A CA -0.457 51.581 52.037 0.001 0.000 0.909 152 A CB 0.270 19.273 19.000 0.005 0.000 1.144 152 A HN 0.229 nan 8.150 nan 0.000 0.540 153 S N 2.915 118.609 115.700 -0.011 0.000 2.382 153 S HA -0.110 4.325 4.470 -0.057 0.000 0.228 153 S C 1.833 176.420 174.600 -0.021 0.000 1.027 153 S CA 1.491 59.681 58.200 -0.016 0.000 0.991 153 S CB -0.680 62.516 63.200 -0.008 0.000 0.823 153 S HN 0.976 nan 8.310 nan 0.000 0.469 154 G N 2.902 111.693 108.800 -0.016 0.000 2.484 154 G HA2 -0.043 3.882 3.960 -0.057 0.000 0.215 154 G HA3 -0.043 3.882 3.960 -0.057 0.000 0.215 154 G C -0.631 174.254 174.900 -0.026 0.000 1.219 154 G CA 0.928 46.019 45.100 -0.016 0.000 0.791 154 G HN 0.518 nan 8.290 nan 0.000 0.550 155 P HA -0.069 nan 4.420 nan 0.000 0.215 155 P C 2.169 179.421 177.300 -0.079 0.000 1.153 155 P CA 1.170 64.248 63.100 -0.037 0.000 0.853 155 P CB 0.004 31.693 31.700 -0.019 0.000 0.788 156 M N -1.228 118.313 119.600 -0.098 0.000 2.229 156 M HA -0.022 4.424 4.480 -0.057 0.000 0.264 156 M C 2.035 178.269 176.300 -0.111 0.000 1.063 156 M CA 1.357 56.562 55.300 -0.158 0.000 1.114 156 M CB -1.913 30.600 32.600 -0.145 0.000 1.387 156 M HN -0.114 nan 8.290 nan 0.000 0.420 157 A N -0.164 122.618 122.820 -0.063 0.000 1.969 157 A HA -0.177 4.109 4.320 -0.057 0.000 0.218 157 A C 2.134 179.698 177.584 -0.033 0.000 1.169 157 A CA 1.295 53.311 52.037 -0.036 0.000 0.635 157 A CB -0.494 18.494 19.000 -0.020 0.000 0.810 157 A HN 0.610 nan 8.150 nan 0.000 0.445 158 Q N -0.650 119.124 119.800 -0.043 0.000 2.096 158 Q HA -0.052 4.254 4.340 -0.057 0.000 0.197 158 Q C 2.138 178.117 176.000 -0.035 0.000 0.964 158 Q CA 1.354 57.136 55.803 -0.035 0.000 0.838 158 Q CB -0.293 28.424 28.738 -0.034 0.000 0.906 158 Q HN 0.471 nan 8.270 nan 0.000 0.444 159 V N 1.400 121.269 119.914 -0.074 0.000 2.261 159 V HA -0.266 3.819 4.120 -0.057 0.000 0.246 159 V C 2.173 178.227 176.094 -0.067 0.000 1.047 159 V CA 1.695 63.942 62.300 -0.090 0.000 1.015 159 V CB -0.442 31.230 31.823 -0.251 0.000 0.642 159 V HN 0.344 nan 8.190 nan 0.000 0.446 160 I N 0.596 121.111 120.570 -0.090 0.000 2.315 160 I HA -0.139 3.996 4.170 -0.057 0.000 0.248 160 I C 2.570 178.708 176.117 0.035 0.000 1.117 160 I CA 1.488 62.770 61.300 -0.031 0.000 1.404 160 I CB -0.920 37.074 38.000 -0.010 0.000 1.071 160 I HN 0.424 nan 8.210 nan 0.000 0.419 161 G N 0.879 109.694 108.800 0.025 0.000 2.440 161 G HA2 -0.228 3.698 3.960 -0.057 0.000 0.218 161 G HA3 -0.228 3.698 3.960 -0.057 0.000 0.218 161 G C 1.819 176.770 174.900 0.085 0.000 1.154 161 G CA 0.404 45.531 45.100 0.046 0.000 0.767 161 G HN 0.306 nan 8.290 nan 0.000 0.552 162 R N -0.511 120.050 120.500 0.102 0.000 2.115 162 R HA 0.108 4.414 4.340 -0.057 0.000 0.230 162 R C 2.694 179.161 176.300 0.279 0.000 1.111 162 R CA 1.067 57.311 56.100 0.239 0.000 0.976 162 R CB -0.301 30.165 30.300 0.276 0.000 0.870 162 R HN 0.384 nan 8.270 nan 0.000 0.445 163 M N 0.272 119.966 119.600 0.156 0.000 2.175 163 M HA -0.138 4.307 4.480 -0.057 0.000 0.264 163 M C 1.744 178.111 176.300 0.112 0.000 1.063 163 M CA 1.644 57.012 55.300 0.113 0.000 1.119 163 M CB -0.161 32.495 32.600 0.093 0.000 1.377 163 M HN 0.138 nan 8.290 nan 0.000 0.415 164 E N 0.635 120.906 120.200 0.117 0.000 2.106 164 E HA -0.130 4.185 4.350 -0.057 0.000 0.192 164 E C 2.139 178.810 176.600 0.117 0.000 0.984 164 E CA 1.165 57.630 56.400 0.107 0.000 0.806 164 E CB -0.178 29.582 29.700 0.100 0.000 0.750 164 E HN 0.505 nan 8.360 nan 0.000 0.458 165 A N 1.450 124.361 122.820 0.152 0.000 1.902 165 A HA -0.168 4.118 4.320 -0.057 0.000 0.217 165 A C 2.197 179.871 177.584 0.150 0.000 1.181 165 A CA 1.071 53.213 52.037 0.175 0.000 0.623 165 A CB -0.559 18.595 19.000 0.257 0.000 0.818 165 A HN 0.125 nan 8.150 nan 0.000 0.443 166 I N -0.392 120.254 120.570 0.126 0.000 2.252 166 I HA -0.257 3.879 4.170 -0.057 0.000 0.245 166 I C 2.963 179.084 176.117 0.007 0.000 1.102 166 I CA 1.043 62.344 61.300 0.002 0.000 1.385 166 I CB -0.346 37.593 38.000 -0.101 0.000 1.064 166 I HN 0.365 nan 8.210 nan 0.000 0.414 167 A N 0.695 123.533 122.820 0.029 0.000 1.898 167 A HA -0.096 4.189 4.320 -0.057 0.000 0.216 167 A C 2.510 180.113 177.584 0.031 0.000 1.181 167 A CA 1.722 53.772 52.037 0.021 0.000 0.620 167 A CB -0.740 18.277 19.000 0.029 0.000 0.819 167 A HN 0.419 nan 8.150 nan 0.000 0.442 168 A N -0.478 122.379 122.820 0.061 0.000 1.968 168 A HA -0.101 4.185 4.320 -0.057 0.000 0.217 168 A C 1.810 179.417 177.584 0.038 0.000 1.169 168 A CA 1.998 54.088 52.037 0.089 0.000 0.638 168 A CB -0.493 18.605 19.000 0.164 0.000 0.812 168 A HN 0.537 nan 8.150 nan 0.000 0.446 169 D N -0.846 119.563 120.400 0.014 0.000 2.137 169 D HA -0.109 4.497 4.640 -0.057 0.000 0.202 169 D C 2.139 178.429 176.300 -0.017 0.000 0.970 169 D CA 2.039 56.029 54.000 -0.017 0.000 0.837 169 D CB 0.039 40.842 40.800 0.005 0.000 0.981 169 D HN 0.452 nan 8.370 nan 0.000 0.475 170 T N -4.122 110.424 114.554 -0.014 0.000 3.051 170 T HA 0.300 4.615 4.350 -0.057 0.000 0.255 170 T C 1.799 176.488 174.700 -0.018 0.000 1.085 170 T CA 0.794 62.882 62.100 -0.021 0.000 1.109 170 T CB 0.402 69.251 68.868 -0.030 0.000 0.921 170 T HN 0.226 nan 8.240 nan 0.000 0.488 171 G N 0.416 109.210 108.800 -0.011 0.000 2.199 171 G HA2 -0.279 3.647 3.960 -0.057 0.000 0.254 171 G HA3 -0.279 3.647 3.960 -0.057 0.000 0.254 171 G C 0.391 175.276 174.900 -0.024 0.000 0.982 171 G CA -0.065 45.027 45.100 -0.015 0.000 0.632 171 G HN 0.915 nan 8.290 nan 0.000 0.529 172 C N 2.797 122.083 119.300 -0.024 0.000 2.482 172 C HA 0.696 5.121 4.460 -0.057 0.000 0.378 172 C C 1.328 176.300 174.990 -0.030 0.000 1.284 172 C CA 0.197 59.198 59.018 -0.029 0.000 1.826 172 C CB -0.517 27.207 27.740 -0.027 0.000 2.473 172 C HN 0.547 nan 8.230 nan 0.000 0.562 173 S N 5.380 121.053 115.700 -0.045 0.000 2.585 173 S HA 0.483 4.918 4.470 -0.057 0.000 0.273 173 S C -0.257 174.318 174.600 -0.043 0.000 1.339 173 S CA -0.091 58.076 58.200 -0.056 0.000 1.028 173 S CB 0.427 63.566 63.200 -0.102 0.000 0.906 173 S HN 0.703 nan 8.310 nan 0.000 0.528 174 I N 2.240 122.795 120.570 -0.026 0.000 2.466 174 I HA 0.403 4.539 4.170 -0.057 0.000 0.289 174 I C -1.078 175.046 176.117 0.011 0.000 1.026 174 I CA -0.669 60.632 61.300 0.002 0.000 1.078 174 I CB 1.895 39.916 38.000 0.035 0.000 1.249 174 I HN 0.231 nan 8.210 nan 0.000 0.429 175 V N 6.770 126.688 119.914 0.006 0.000 2.444 175 V HA 0.450 4.536 4.120 -0.057 0.000 0.294 175 V C -0.621 175.502 176.094 0.050 0.000 1.022 175 V CA -0.632 61.661 62.300 -0.013 0.000 0.850 175 V CB 1.537 33.351 31.823 -0.014 0.000 0.992 175 V HN 0.521 nan 8.190 nan 0.000 0.426 176 F N 4.305 124.282 119.950 0.044 0.000 2.480 176 F HA 0.825 5.317 4.527 -0.058 0.000 0.329 176 F C -0.669 175.178 175.800 0.078 0.000 1.091 176 F CA -1.342 56.666 58.000 0.013 0.000 0.972 176 F CB 0.900 39.882 39.000 -0.031 0.000 1.150 176 F HN 0.210 nan 8.300 nan 0.000 0.467 177 L N 2.878 124.279 121.223 0.295 0.000 2.399 177 L HA 0.424 4.729 4.340 -0.057 0.000 0.266 177 L C -0.946 176.119 176.870 0.325 0.000 1.114 177 L CA -0.652 54.311 54.840 0.205 0.000 0.804 177 L CB 1.148 43.273 42.059 0.109 0.000 1.146 177 L HN 0.827 nan 8.230 nan 0.000 0.451 178 H N 1.279 120.415 119.070 0.111 0.000 3.017 178 H HA 0.333 4.854 4.556 -0.057 0.000 0.340 178 H C -0.801 174.574 175.328 0.077 0.000 1.014 178 H CA -0.578 55.544 56.048 0.123 0.000 1.341 178 H CB 0.760 30.695 29.762 0.288 0.000 1.739 178 H HN 0.416 nan 8.280 nan 0.000 0.506 179 H N 3.342 122.251 119.070 -0.268 0.000 2.848 179 H HA 0.362 4.883 4.556 -0.058 0.000 0.317 179 H C 0.692 175.752 175.328 -0.446 0.000 1.046 179 H CA 0.522 56.425 56.048 -0.242 0.000 1.470 179 H CB 0.614 30.303 29.762 -0.121 0.000 1.483 179 H HN 0.820 nan 8.280 nan 0.000 0.548 202 L N 0.907 122.116 121.223 -0.023 0.000 2.270 202 L HA 0.031 4.337 4.340 -0.057 0.000 0.210 202 L C 2.278 179.171 176.870 0.039 0.000 1.104 202 L CA 1.219 56.048 54.840 -0.018 0.000 0.804 202 L CB 0.030 42.028 42.059 -0.101 0.000 0.937 202 L HN 0.690 nan 8.230 nan 0.000 0.450 203 V N 0.505 120.435 119.914 0.026 0.000 2.407 203 V HA -0.283 3.803 4.120 -0.057 0.000 0.248 203 V C 1.936 178.041 176.094 0.018 0.000 1.055 203 V CA 2.245 64.559 62.300 0.023 0.000 1.049 203 V CB -0.219 31.611 31.823 0.011 0.000 0.662 203 V HN 0.427 nan 8.190 nan 0.000 0.455 204 D N 0.589 120.998 120.400 0.015 0.000 2.178 204 D HA -0.113 4.493 4.640 -0.057 0.000 0.201 204 D C 1.612 177.925 176.300 0.021 0.000 0.980 204 D CA 1.382 55.390 54.000 0.012 0.000 0.842 204 D CB -0.397 40.408 40.800 0.008 0.000 0.948 204 D HN 0.523 nan 8.370 nan 0.000 0.472 205 N N 0.111 118.829 118.700 0.031 0.000 2.314 205 N HA 0.035 4.741 4.740 -0.057 0.000 0.200 205 N C -0.126 175.428 175.510 0.073 0.000 1.135 205 N CA 0.124 53.200 53.050 0.042 0.000 0.835 205 N CB 1.294 39.799 38.487 0.031 0.000 0.989 205 N HN 0.162 nan 8.380 nan 0.000 0.478 206 I N 0.138 120.752 120.570 0.074 0.000 2.509 206 I HA 0.267 4.403 4.170 -0.057 0.000 0.293 206 I C 1.138 177.296 176.117 0.069 0.000 1.020 206 I CA -0.471 60.885 61.300 0.093 0.000 1.088 206 I CB 2.518 40.575 38.000 0.095 0.000 1.267 206 I HN -0.227 nan 8.210 nan 0.000 0.430 207 R N 2.926 123.485 120.500 0.099 0.000 2.254 207 R HA 0.059 4.365 4.340 -0.057 0.000 0.195 207 R C -0.644 175.746 176.300 0.150 0.000 0.957 207 R CA 0.504 56.661 56.100 0.096 0.000 1.024 207 R CB 0.401 30.764 30.300 0.106 0.000 0.952 207 R HN 0.621 nan 8.270 nan 0.000 0.484 208 W N 0.853 122.135 121.300 -0.030 0.000 2.781 208 W HA 0.391 5.016 4.660 -0.059 0.000 0.333 208 W C -1.470 175.006 176.519 -0.072 0.000 1.047 208 W CA -0.641 56.677 57.345 -0.045 0.000 1.236 208 W CB 1.317 30.757 29.460 -0.033 0.000 1.394 208 W HN -0.217 nan 8.180 nan 0.000 0.466 209 Q N 4.483 123.842 119.800 -0.734 0.000 2.284 209 Q HA 0.549 4.854 4.340 -0.057 0.000 0.269 209 Q C -1.118 174.316 176.000 -0.942 0.000 1.026 209 Q CA -0.466 54.936 55.803 -0.669 0.000 0.831 209 Q CB 1.985 30.552 28.738 -0.285 0.000 1.322 209 Q HN 0.510 nan 8.270 nan 0.000 0.419 210 S N 2.175 117.368 115.700 -0.846 0.000 2.677 210 S HA 0.871 5.307 4.470 -0.057 0.000 0.304 210 S C -1.027 173.464 174.600 -0.180 0.000 1.108 210 S CA -0.490 57.322 58.200 -0.646 0.000 0.944 210 S CB 1.282 64.156 63.200 -0.544 0.000 1.127 210 S HN 0.683 nan 8.310 nan 0.000 0.511 211 Y N -1.453 118.759 120.300 -0.148 0.000 2.670 211 Y HA 0.867 5.383 4.550 -0.057 0.000 0.334 211 Y C -2.108 173.870 175.900 0.131 0.000 1.185 211 Y CA -1.629 56.466 58.100 -0.008 0.000 1.053 211 Y CB 0.617 39.028 38.460 -0.081 0.000 1.298 211 Y HN 0.657 nan 8.280 nan 0.000 0.459 212 L N 2.416 123.851 121.223 0.354 0.000 2.408 212 L HA 0.786 5.092 4.340 -0.057 0.000 0.268 212 L C -1.034 176.002 176.870 0.277 0.000 0.986 212 L CA -0.489 54.520 54.840 0.282 0.000 0.820 212 L CB 2.329 44.519 42.059 0.220 0.000 1.303 212 L HN 0.915 nan 8.230 nan 0.000 0.411 213 S N 0.756 116.580 115.700 0.208 0.000 2.776 213 S HA 0.585 5.021 4.470 -0.057 0.000 0.284 213 S C -0.539 174.134 174.600 0.121 0.000 1.160 213 S CA -0.729 57.553 58.200 0.138 0.000 1.051 213 S CB 1.185 64.444 63.200 0.099 0.000 1.037 213 S HN 0.417 nan 8.310 nan 0.000 0.485 214 S N 3.752 119.537 115.700 0.143 0.000 2.563 214 S HA 0.122 4.558 4.470 -0.057 0.000 0.284 214 S C 0.511 175.268 174.600 0.261 0.000 1.331 214 S CA -0.373 57.942 58.200 0.191 0.000 1.047 214 S CB 0.105 63.385 63.200 0.134 0.000 0.859 214 S HN 0.882 nan 8.310 nan 0.000 0.514 215 M N 3.368 123.211 119.600 0.405 0.000 2.284 215 M HA 0.005 4.451 4.480 -0.057 0.000 0.351 215 M C -0.020 176.437 176.300 0.261 0.000 1.443 215 M CA 0.459 56.040 55.300 0.469 0.000 1.031 215 M CB -0.061 32.773 32.600 0.391 0.000 1.893 215 M HN 0.582 nan 8.290 nan 0.000 0.456 216 T N 3.259 117.960 114.554 0.245 0.000 2.849 216 T HA 0.137 4.452 4.350 -0.057 0.000 0.284 216 T C 1.396 176.167 174.700 0.118 0.000 1.004 216 T CA -0.128 62.063 62.100 0.152 0.000 1.021 216 T CB 1.286 70.236 68.868 0.136 0.000 1.013 216 T HN 0.886 nan 8.240 nan 0.000 0.527 217 S N 0.861 116.609 115.700 0.080 0.000 2.382 217 S HA -0.122 4.313 4.470 -0.057 0.000 0.228 217 S C 2.303 176.934 174.600 0.052 0.000 1.027 217 S CA 0.794 59.028 58.200 0.056 0.000 0.991 217 S CB -0.706 62.518 63.200 0.040 0.000 0.823 217 S HN 0.753 nan 8.310 nan 0.000 0.469 218 A N 2.029 124.886 122.820 0.062 0.000 1.898 218 A HA -0.060 4.226 4.320 -0.057 0.000 0.216 218 A C 2.169 179.799 177.584 0.076 0.000 1.181 218 A CA 1.421 53.490 52.037 0.054 0.000 0.620 218 A CB -0.651 18.383 19.000 0.055 0.000 0.819 218 A HN 0.668 nan 8.150 nan 0.000 0.442 219 E N -0.170 120.115 120.200 0.143 0.000 2.150 219 E HA -0.037 4.279 4.350 -0.057 0.000 0.193 219 E C 2.264 178.957 176.600 0.156 0.000 0.985 219 E CA 0.716 57.260 56.400 0.240 0.000 0.814 219 E CB -0.269 29.674 29.700 0.405 0.000 0.752 219 E HN 0.616 nan 8.360 nan 0.000 0.466 220 A N 1.680 124.535 122.820 0.057 0.000 1.902 220 A HA -0.258 4.027 4.320 -0.057 0.000 0.217 220 A C 1.947 179.512 177.584 -0.031 0.000 1.181 220 A CA 1.531 53.552 52.037 -0.027 0.000 0.623 220 A CB -0.394 18.603 19.000 -0.005 0.000 0.818 220 A HN 0.160 nan 8.150 nan 0.000 0.443 221 E N -0.947 119.242 120.200 -0.019 0.000 2.077 221 E HA -0.218 4.097 4.350 -0.057 0.000 0.193 221 E C 2.037 178.574 176.600 -0.104 0.000 0.989 221 E CA 1.260 57.630 56.400 -0.049 0.000 0.800 221 E CB -0.098 29.581 29.700 -0.035 0.000 0.746 221 E HN 0.709 nan 8.360 nan 0.000 0.452 222 E N -0.163 119.961 120.200 -0.127 0.000 2.153 222 E HA -0.173 4.143 4.350 -0.057 0.000 0.194 222 E C 0.517 176.762 176.600 -0.592 0.000 0.988 222 E CA 1.037 57.240 56.400 -0.328 0.000 0.811 222 E CB -0.051 29.457 29.700 -0.320 0.000 0.746 222 E HN 0.298 nan 8.360 nan 0.000 0.466 223 W N -0.372 120.796 121.300 -0.220 0.000 3.067 223 W HA 0.434 5.060 4.660 -0.056 0.000 0.417 223 W C 0.957 177.313 176.519 -0.272 0.000 1.029 223 W CA 0.080 57.248 57.345 -0.295 0.000 1.992 223 W CB 0.475 29.621 29.460 -0.523 0.000 1.122 223 W HN 0.170 nan 8.180 nan 0.000 0.681 224 G N 1.041 109.790 108.800 -0.084 0.000 2.258 224 G HA2 -0.286 3.639 3.960 -0.057 0.000 0.274 224 G HA3 -0.286 3.639 3.960 -0.057 0.000 0.274 224 G C -0.206 174.643 174.900 -0.085 0.000 1.021 224 G CA 0.299 45.354 45.100 -0.076 0.000 0.798 224 G HN 0.109 nan 8.290 nan 0.000 0.507 225 V N 1.149 120.991 119.914 -0.120 0.000 2.394 225 V HA 0.308 4.394 4.120 -0.057 0.000 0.282 225 V C 0.313 176.377 176.094 -0.051 0.000 1.031 225 V CA -1.162 61.050 62.300 -0.147 0.000 0.881 225 V CB 1.529 33.138 31.823 -0.356 0.000 0.982 225 V HN 0.291 nan 8.190 nan 0.000 0.451 226 D N 3.162 123.563 120.400 0.002 0.000 2.423 226 D HA 0.056 4.661 4.640 -0.057 0.000 0.238 226 D C 0.062 176.393 176.300 0.053 0.000 1.142 226 D CA 0.205 54.222 54.000 0.029 0.000 0.884 226 D CB 0.890 41.718 40.800 0.047 0.000 1.199 226 D HN 0.646 nan 8.370 nan 0.000 0.438 227 D N -0.266 120.160 120.400 0.042 0.000 2.352 227 D HA 0.009 4.615 4.640 -0.057 0.000 0.238 227 D C 0.960 177.303 176.300 0.073 0.000 1.286 227 D CA 0.744 54.775 54.000 0.051 0.000 0.923 227 D CB 0.521 41.342 40.800 0.035 0.000 1.146 227 D HN 0.642 nan 8.370 nan 0.000 0.471 228 D N -1.443 118.997 120.400 0.066 0.000 2.614 228 D HA -0.282 4.324 4.640 -0.057 0.000 0.182 228 D C 0.558 176.932 176.300 0.123 0.000 1.067 228 D CA 1.376 55.418 54.000 0.069 0.000 1.053 228 D CB -0.817 40.025 40.800 0.070 0.000 1.117 228 D HN 0.355 nan 8.370 nan 0.000 0.438 229 Q N -0.396 119.520 119.800 0.194 0.000 2.317 229 Q HA 0.186 4.492 4.340 -0.057 0.000 0.220 229 Q C 2.079 178.349 176.000 0.450 0.000 0.873 229 Q CA 0.733 56.771 55.803 0.391 0.000 0.936 229 Q CB 0.193 29.149 28.738 0.362 0.000 1.105 229 Q HN 0.792 nan 8.270 nan 0.000 0.520 230 R N 1.273 121.930 120.500 0.262 0.000 2.152 230 R HA -0.097 4.209 4.340 -0.057 0.000 0.232 230 R C 1.828 178.273 176.300 0.241 0.000 1.117 230 R CA 1.165 57.435 56.100 0.283 0.000 0.981 230 R CB -0.638 29.747 30.300 0.142 0.000 0.870 230 R HN 0.137 nan 8.270 nan 0.000 0.451 231 R N 0.409 120.908 120.500 -0.001 0.000 2.303 231 R HA -0.076 4.229 4.340 -0.057 0.000 0.225 231 R C 0.576 176.667 176.300 -0.349 0.000 1.114 231 R CA 1.213 57.177 56.100 -0.226 0.000 1.007 231 R CB -0.423 29.612 30.300 -0.441 0.000 0.861 231 R HN 0.301 nan 8.270 nan 0.000 0.471 232 F N -0.028 119.917 119.950 -0.008 0.000 2.693 232 F HA 0.358 4.848 4.527 -0.061 0.000 0.303 232 F C -0.120 175.325 175.800 -0.592 0.000 1.097 232 F CA -0.554 57.254 58.000 -0.321 0.000 1.330 232 F CB 0.402 39.093 39.000 -0.516 0.000 1.067 232 F HN -0.170 nan 8.300 nan 0.000 0.565 233 F N -0.578 119.501 119.950 0.216 0.000 2.551 233 F HA 0.674 5.169 4.527 -0.053 0.000 0.316 233 F C -0.446 175.580 175.800 0.377 0.000 1.089 233 F CA -1.643 56.522 58.000 0.274 0.000 0.915 233 F CB 1.791 40.880 39.000 0.148 0.000 1.186 233 F HN -0.494 nan 8.300 nan 0.000 0.456 234 V N 1.708 121.984 119.914 0.603 0.000 2.888 234 V HA 0.608 4.694 4.120 -0.057 0.000 0.309 234 V C -0.921 175.233 176.094 0.100 0.000 1.114 234 V CA -1.314 61.208 62.300 0.370 0.000 0.940 234 V CB 2.277 34.262 31.823 0.269 0.000 1.021 234 V HN 0.761 nan 8.190 nan 0.000 0.426 235 R N 2.452 122.743 120.500 -0.348 0.000 2.460 235 R HA 0.777 5.082 4.340 -0.057 0.000 0.303 235 R C -1.474 174.648 176.300 -0.297 0.000 0.968 235 R CA -0.444 55.188 56.100 -0.780 0.000 0.889 235 R CB 1.886 31.319 30.300 -1.446 0.000 1.123 235 R HN 0.576 nan 8.270 nan 0.000 0.455 236 F N 1.292 120.925 119.950 -0.529 0.000 2.482 236 F HA 0.753 5.247 4.527 -0.055 0.000 0.331 236 F C -0.557 174.923 175.800 -0.535 0.000 1.115 236 F CA -0.517 57.229 58.000 -0.424 0.000 0.955 236 F CB 2.152 41.079 39.000 -0.121 0.000 1.136 236 F HN 0.820 nan 8.300 nan 0.000 0.452 237 G N 3.389 111.157 108.800 -1.718 0.000 2.682 237 G HA2 0.540 4.465 3.960 -0.057 0.000 0.290 237 G HA3 0.540 4.465 3.960 -0.057 0.000 0.290 237 G C -2.366 171.740 174.900 -1.325 0.000 1.425 237 G CA -0.814 43.472 45.100 -1.356 0.000 0.807 237 G HN 0.547 nan 8.290 nan 0.000 0.482 238 V N 1.548 121.094 119.914 -0.614 0.000 2.328 238 V HA 0.344 4.429 4.120 -0.057 0.000 0.278 238 V C 1.157 177.119 176.094 -0.220 0.000 1.021 238 V CA 0.270 62.263 62.300 -0.511 0.000 0.838 238 V CB 1.058 32.659 31.823 -0.370 0.000 0.999 238 V HN 0.983 nan 8.190 nan 0.000 0.447 239 S N 3.217 118.832 115.700 -0.142 0.000 2.503 239 S HA 0.197 4.633 4.470 -0.057 0.000 0.217 239 S C 0.560 175.080 174.600 -0.133 0.000 0.999 239 S CA -0.001 58.177 58.200 -0.037 0.000 0.914 239 S CB 0.185 63.393 63.200 0.014 0.000 0.782 239 S HN 0.623 nan 8.310 nan 0.000 0.520 240 K N 0.456 120.711 120.400 -0.242 0.000 2.581 240 K HA 0.659 4.944 4.320 -0.057 0.000 0.249 240 K C -1.944 174.523 176.600 -0.222 0.000 0.966 240 K CA -0.332 55.840 56.287 -0.192 0.000 0.811 240 K CB 1.815 34.225 32.500 -0.151 0.000 1.223 240 K HN 0.248 nan 8.250 nan 0.000 0.438 241 A N 3.211 125.969 122.820 -0.103 0.000 2.540 241 A HA 0.380 4.666 4.320 -0.057 0.000 0.297 241 A C -0.807 176.741 177.584 -0.059 0.000 1.056 241 A CA -0.760 51.282 52.037 0.009 0.000 0.700 241 A CB 1.318 20.354 19.000 0.061 0.000 1.280 241 A HN 0.810 nan 8.150 nan 0.000 0.398 242 N N -0.368 118.249 118.700 -0.139 0.000 2.415 242 N HA 0.146 4.851 4.740 -0.057 0.000 0.174 242 N C -0.782 174.323 175.510 -0.675 0.000 1.048 242 N CA 1.242 53.996 53.050 -0.492 0.000 0.895 242 N CB 0.255 38.269 38.487 -0.787 0.000 1.036 242 N HN 0.681 nan 8.380 nan 0.000 0.449 243 Y N -0.271 120.126 120.300 0.163 0.000 2.576 243 Y HA 0.603 5.118 4.550 -0.058 0.000 0.346 243 Y C 0.867 176.887 175.900 0.201 0.000 1.018 243 Y CA -0.918 57.297 58.100 0.191 0.000 1.050 243 Y CB 1.681 40.278 38.460 0.227 0.000 1.280 243 Y HN 0.110 nan 8.280 nan 0.000 0.474 244 G N 0.185 109.187 108.800 0.336 0.000 2.663 244 G HA2 0.358 4.284 3.960 -0.057 0.000 0.686 244 G HA3 0.358 4.284 3.960 -0.057 0.000 0.686 244 G C -0.939 173.987 174.900 0.043 0.000 1.288 244 G CA -0.739 44.419 45.100 0.095 0.000 0.836 244 G HN 1.094 nan 8.290 nan 0.000 0.584 245 A N 1.069 123.887 122.820 -0.004 0.000 2.407 245 A HA 0.723 5.008 4.320 -0.057 0.000 0.248 245 A C -1.386 176.220 177.584 0.036 0.000 1.082 245 A CA -0.418 51.632 52.037 0.022 0.000 0.785 245 A CB -0.252 18.760 19.000 0.019 0.000 1.020 245 A HN 0.748 nan 8.150 nan 0.000 0.489 246 P HA 0.051 nan 4.420 nan 0.000 0.261 246 P C -0.846 176.503 177.300 0.083 0.000 1.183 246 P CA 0.561 63.691 63.100 0.049 0.000 0.761 246 P CB 0.023 31.734 31.700 0.018 0.000 0.785 247 F N 3.724 123.634 119.950 -0.067 0.000 2.405 247 F HA 0.527 5.019 4.527 -0.058 0.000 0.355 247 F C 0.189 175.927 175.800 -0.103 0.000 1.121 247 F CA -0.911 57.042 58.000 -0.078 0.000 1.112 247 F CB 0.535 39.481 39.000 -0.091 0.000 1.126 247 F HN 0.326 nan 8.300 nan 0.000 0.481 248 A N 4.910 127.387 122.820 -0.571 0.000 2.401 248 A HA 0.255 4.540 4.320 -0.057 0.000 0.259 248 A C -0.182 177.040 177.584 -0.603 0.000 1.103 248 A CA -0.662 51.106 52.037 -0.449 0.000 0.789 248 A CB -0.073 18.733 19.000 -0.324 0.000 1.035 248 A HN 0.733 nan 8.150 nan 0.000 0.491 249 D N 0.670 120.852 120.400 -0.364 0.000 2.478 249 D HA 0.286 4.891 4.640 -0.057 0.000 0.234 249 D C 0.241 176.270 176.300 -0.453 0.000 1.154 249 D CA 0.996 54.758 54.000 -0.398 0.000 0.874 249 D CB 0.350 40.964 40.800 -0.311 0.000 1.198 249 D HN 0.405 nan 8.370 nan 0.000 0.455 250 R N 0.711 120.904 120.500 -0.513 0.000 2.670 250 R HA 0.453 4.759 4.340 -0.057 0.000 0.289 250 R C -1.206 174.633 176.300 -0.767 0.000 0.965 250 R CA -0.617 55.143 56.100 -0.568 0.000 0.899 250 R CB 0.997 30.948 30.300 -0.582 0.000 1.173 250 R HN 0.431 nan 8.270 nan 0.000 0.456 251 W N 3.954 124.930 121.300 -0.540 0.000 2.391 251 W HA 0.470 5.095 4.660 -0.059 0.000 0.311 251 W C -0.604 175.736 176.519 -0.298 0.000 1.087 251 W CA -0.214 56.897 57.345 -0.391 0.000 1.209 251 W CB 0.960 30.189 29.460 -0.386 0.000 1.273 251 W HN 0.388 nan 8.180 nan 0.000 0.482 252 F N 2.682 122.844 119.950 0.353 0.000 2.522 252 F HA 0.483 4.977 4.527 -0.055 0.000 0.324 252 F C 0.348 176.286 175.800 0.231 0.000 1.077 252 F CA -1.501 56.641 58.000 0.236 0.000 0.944 252 F CB 1.699 40.773 39.000 0.123 0.000 1.175 252 F HN 0.043 nan 8.300 nan 0.000 0.468 253 R N 2.567 123.268 120.500 0.335 0.000 2.346 253 R HA 0.387 4.693 4.340 -0.057 0.000 0.311 253 R C -0.972 175.280 176.300 -0.079 0.000 0.983 253 R CA -0.590 55.465 56.100 -0.076 0.000 0.880 253 R CB 0.766 30.982 30.300 -0.141 0.000 1.100 253 R HN 0.595 nan 8.270 nan 0.000 0.453 254 R N 3.861 124.259 120.500 -0.170 0.000 2.267 254 R HA 0.230 4.536 4.340 -0.057 0.000 0.319 254 R C -0.049 176.163 176.300 -0.146 0.000 1.067 254 R CA -0.309 55.769 56.100 -0.036 0.000 0.936 254 R CB 0.565 30.900 30.300 0.058 0.000 1.006 254 R HN 0.628 nan 8.270 nan 0.000 0.452 255 H N 0.665 119.738 119.070 0.006 0.000 2.850 255 H HA 0.147 4.667 4.556 -0.060 0.000 0.297 255 H C -0.208 175.156 175.328 0.060 0.000 1.508 255 H CA -0.764 55.298 56.048 0.023 0.000 1.513 255 H CB 0.945 30.745 29.762 0.064 0.000 1.803 255 H HN 0.477 nan 8.280 nan 0.000 0.830 256 D N 0.134 120.666 120.400 0.221 0.000 2.533 256 D HA -0.006 4.599 4.640 -0.057 0.000 0.236 256 D C 1.172 177.565 176.300 0.156 0.000 1.137 256 D CA 1.499 55.594 54.000 0.159 0.000 0.867 256 D CB 0.597 41.482 40.800 0.141 0.000 1.170 256 D HN 0.874 nan 8.370 nan 0.000 0.474 257 G N 2.016 110.893 108.800 0.129 0.000 2.168 257 G HA2 -0.266 3.660 3.960 -0.057 0.000 0.263 257 G HA3 -0.266 3.660 3.960 -0.057 0.000 0.263 257 G C 1.067 176.020 174.900 0.088 0.000 0.977 257 G CA 0.449 45.620 45.100 0.117 0.000 0.659 257 G HN 1.281 nan 8.290 nan 0.000 0.533 258 G N -2.365 106.488 108.800 0.088 0.000 2.176 258 G HA2 -0.056 3.870 3.960 -0.057 0.000 0.253 258 G HA3 -0.056 3.870 3.960 -0.057 0.000 0.253 258 G C 0.636 175.549 174.900 0.021 0.000 0.979 258 G CA 0.563 45.698 45.100 0.058 0.000 0.641 258 G HN 1.703 nan 8.290 nan 0.000 0.530 259 V N 1.741 121.661 119.914 0.009 0.000 2.617 259 V HA 0.260 4.346 4.120 -0.057 0.000 0.304 259 V C 1.228 177.270 176.094 -0.087 0.000 1.040 259 V CA 0.526 62.755 62.300 -0.119 0.000 1.149 259 V CB 0.994 32.640 31.823 -0.295 0.000 0.914 259 V HN 0.364 nan 8.190 nan 0.000 0.487 260 L N 6.384 127.491 121.223 -0.195 0.000 2.307 260 L HA 0.602 4.907 4.340 -0.057 0.000 0.282 260 L C 0.147 176.874 176.870 -0.238 0.000 1.051 260 L CA -0.459 54.266 54.840 -0.192 0.000 0.804 260 L CB 1.022 42.828 42.059 -0.422 0.000 1.197 260 L HN 0.532 nan 8.230 nan 0.000 0.431 261 K N 2.666 123.078 120.400 0.020 0.000 2.477 261 K HA 0.377 4.662 4.320 -0.057 0.000 0.255 261 K C -2.059 174.744 176.600 0.339 0.000 0.952 261 K CA -1.938 54.393 56.287 0.074 0.000 0.826 261 K CB 1.994 34.529 32.500 0.058 0.000 1.331 261 K HN 0.011 nan 8.250 nan 0.000 0.437 262 P HA -0.278 nan 4.420 nan 0.000 0.219 262 P C -0.526 176.980 177.300 0.343 0.000 1.158 262 P CA 2.310 65.660 63.100 0.416 0.000 0.895 262 P CB 0.093 31.942 31.700 0.249 0.000 0.792 263 A N -2.884 120.115 122.820 0.298 0.000 2.431 263 A HA -0.105 4.180 4.320 -0.057 0.000 0.685 263 A C -0.079 177.613 177.584 0.181 0.000 0.140 263 A CA 0.074 52.281 52.037 0.282 0.000 0.038 263 A CB -1.495 17.746 19.000 0.403 0.000 3.966 263 A HN 0.013 nan 8.150 nan 0.000 0.547 264 V N 4.712 124.711 119.914 0.142 0.000 2.239 264 V HA 0.422 4.507 4.120 -0.057 0.000 0.267 264 V C 0.511 176.634 176.094 0.048 0.000 1.056 264 V CA -0.144 62.208 62.300 0.085 0.000 0.830 264 V CB 0.343 32.217 31.823 0.085 0.000 1.090 264 V HN 0.643 nan 8.190 nan 0.000 0.459 265 L N 3.235 124.447 121.223 -0.019 0.000 2.379 265 L HA 0.604 4.909 4.340 -0.057 0.000 0.269 265 L C 0.254 177.233 176.870 0.182 0.000 1.084 265 L CA -0.393 54.426 54.840 -0.035 0.000 0.802 265 L CB 1.546 43.396 42.059 -0.348 0.000 1.175 265 L HN 0.510 nan 8.230 nan 0.000 0.448 266 E N 1.878 122.209 120.200 0.218 0.000 2.191 266 E HA 0.275 4.590 4.350 -0.057 0.000 0.263 266 E C -0.883 175.777 176.600 0.100 0.000 0.881 266 E CA -0.827 55.688 56.400 0.191 0.000 0.757 266 E CB 2.343 32.083 29.700 0.067 0.000 1.147 266 E HN 0.347 nan 8.360 nan 0.000 0.414 267 R N 2.941 123.370 120.500 -0.118 0.000 2.449 267 R HA -0.021 4.284 4.340 -0.057 0.000 0.296 267 R C -0.242 175.861 176.300 -0.327 0.000 1.047 267 R CA -0.089 55.650 56.100 -0.601 0.000 1.018 267 R CB 0.480 30.279 30.300 -0.836 0.000 0.962 267 R HN 0.399 nan 8.270 nan 0.000 0.428 268 Q N 4.795 124.404 119.800 -0.318 0.000 2.359 268 Q HA -0.019 4.286 4.340 -0.057 0.000 0.249 268 Q C 0.672 176.558 176.000 -0.191 0.000 1.181 268 Q CA 0.417 56.102 55.803 -0.197 0.000 0.897 268 Q CB 0.712 29.351 28.738 -0.166 0.000 1.424 268 Q HN 0.648 nan 8.270 nan 0.000 0.478 269 R N 1.771 122.181 120.500 -0.149 0.000 2.088 269 R HA -0.094 4.212 4.340 -0.057 0.000 0.232 269 R C 0.216 176.455 176.300 -0.102 0.000 1.136 269 R CA 1.304 57.329 56.100 -0.124 0.000 0.926 269 R CB 0.059 30.305 30.300 -0.090 0.000 0.837 269 R HN 0.300 nan 8.270 nan 0.000 0.429 270 K N 1.811 122.163 120.400 -0.081 0.000 2.248 270 K HA 0.106 4.392 4.320 -0.057 0.000 0.281 270 K C -0.126 176.432 176.600 -0.069 0.000 1.054 270 K CA -0.321 55.926 56.287 -0.066 0.000 0.903 270 K CB 1.656 34.126 32.500 -0.050 0.000 1.077 270 K HN 0.170 nan 8.250 nan 0.000 0.474 271 S N 2.166 117.825 115.700 -0.068 0.000 2.569 271 S HA -0.006 4.429 4.470 -0.057 0.000 0.274 271 S C 0.798 175.368 174.600 -0.051 0.000 1.353 271 S CA -0.140 58.021 58.200 -0.065 0.000 1.023 271 S CB 0.873 64.038 63.200 -0.057 0.000 0.876 271 S HN 0.583 nan 8.310 nan 0.000 0.540 272 K N 1.243 121.614 120.400 -0.048 0.000 2.366 272 K HA 0.187 4.472 4.320 -0.057 0.000 0.198 272 K C 1.118 177.701 176.600 -0.028 0.000 1.044 272 K CA 0.681 56.947 56.287 -0.036 0.000 0.973 272 K CB -0.121 32.359 32.500 -0.034 0.000 0.767 272 K HN 0.822 nan 8.250 nan 0.000 0.475 273 G N -0.216 108.567 108.800 -0.029 0.000 2.635 273 G HA2 0.216 4.142 3.960 -0.057 0.000 0.194 273 G HA3 0.216 4.142 3.960 -0.057 0.000 0.194 273 G C -1.555 173.330 174.900 -0.024 0.000 1.198 273 G CA -0.666 44.420 45.100 -0.023 0.000 0.972 273 G HN -0.146 nan 8.290 nan 0.000 0.520 274 V N 2.985 122.887 119.914 -0.020 0.000 2.311 274 V HA 0.416 4.501 4.120 -0.057 0.000 0.275 274 V C -1.387 174.695 176.094 -0.019 0.000 1.022 274 V CA -0.862 61.426 62.300 -0.020 0.000 0.830 274 V CB 0.222 32.036 31.823 -0.015 0.000 1.012 274 V HN 0.575 nan 8.190 nan 0.000 0.452 275 P HA 0.000 nan 4.420 nan 0.000 0.216 275 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 275 P CB 0.000 31.683 31.700 -0.029 0.000 0.726