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 3ez4_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMVTVPKLQA MREAGEKIAM LTSYDASFAA LLDRANVDVQ LIGDSLGNVL DATA SEQUENCE QGQATTLPVT LDDIAYHTAC VARAQPRGLV VADLPFGTYG TPADAFASAV DATA SEQUENCE KLMRAGAQMV KLEGGEWLAE TVRFLVERAV PVCAHVGLXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGAA QLLRDARAVE EAGAQLIVLE AVPTLVAAEV TRELSIPTIG DATA SEQUENCE IGAGAECSGQ VLVLHDMLGV FPGKRPRFVK DFMQGQPSIF AAVEAYVRAV DATA SEQUENCE KDGSFPGPEH SF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.001 0.000 0.993 0 H CA 0.000 56.049 56.048 0.001 0.000 1.023 0 H CB 0.000 29.763 29.762 0.001 0.000 1.292 1 M N 3.696 123.243 119.600 -0.089 0.000 2.031 1 M HA 0.418 4.898 4.480 -0.000 0.000 0.273 1 M C -1.849 174.374 176.300 -0.128 0.000 0.904 1 M CA -0.397 54.801 55.300 -0.170 0.000 0.963 1 M CB 0.952 33.502 32.600 -0.084 0.000 1.707 1 M HN 0.397 nan 8.290 nan 0.000 0.427 2 V N 3.921 123.728 119.914 -0.177 0.000 2.408 2 V HA 0.551 4.671 4.120 -0.000 0.000 0.267 2 V C 0.517 176.579 176.094 -0.054 0.000 1.047 2 V CA -0.214 62.037 62.300 -0.081 0.000 0.937 2 V CB 0.542 32.330 31.823 -0.059 0.000 0.999 2 V HN 0.868 nan 8.190 nan 0.000 0.472 3 T N 1.337 115.873 114.554 -0.030 0.000 2.940 3 T HA 0.510 4.860 4.350 -0.000 0.000 0.288 3 T C 1.040 175.732 174.700 -0.014 0.000 1.045 3 T CA -0.593 61.493 62.100 -0.023 0.000 1.018 3 T CB 1.708 70.565 68.868 -0.019 0.000 1.151 3 T HN 0.070 nan 8.240 nan 0.000 0.529 4 V N 1.358 121.265 119.914 -0.012 0.000 2.332 4 V HA -0.043 4.076 4.120 -0.000 0.000 0.248 4 V C -0.612 175.478 176.094 -0.006 0.000 1.055 4 V CA 1.512 63.807 62.300 -0.008 0.000 1.038 4 V CB -1.834 29.985 31.823 -0.007 0.000 0.651 4 V HN 0.738 nan 8.190 nan 0.000 0.450 5 P HA -0.091 nan 4.420 nan 0.000 0.220 5 P C 1.666 178.964 177.300 -0.003 0.000 1.148 5 P CA 2.163 65.261 63.100 -0.005 0.000 0.803 5 P CB -0.136 31.561 31.700 -0.005 0.000 0.782 6 K N 0.069 120.468 120.400 -0.002 0.000 2.211 6 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 6 K C 2.004 178.607 176.600 0.006 0.000 1.050 6 K CA 1.230 57.520 56.287 0.004 0.000 0.945 6 K CB -1.684 30.820 32.500 0.007 0.000 0.732 6 K HN 0.157 nan 8.250 nan 0.000 0.451 7 L N -0.232 120.993 121.223 0.003 0.000 2.056 7 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 7 L C 3.059 179.930 176.870 0.001 0.000 1.078 7 L CA 1.428 56.270 54.840 0.004 0.000 0.749 7 L CB -0.212 41.847 42.059 0.001 0.000 0.901 7 L HN 0.441 nan 8.230 nan 0.000 0.433 8 Q N 0.430 120.229 119.800 -0.001 0.000 2.050 8 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 8 Q C 2.203 178.201 176.000 -0.002 0.000 0.980 8 Q CA 2.155 57.956 55.803 -0.003 0.000 0.840 8 Q CB -0.294 28.442 28.738 -0.004 0.000 0.898 8 Q HN 0.424 nan 8.270 nan 0.000 0.424 9 A N -0.014 122.805 122.820 -0.001 0.000 1.908 9 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 9 A C 2.140 179.724 177.584 0.001 0.000 1.181 9 A CA 1.875 53.912 52.037 0.000 0.000 0.627 9 A CB -0.612 18.389 19.000 0.002 0.000 0.818 9 A HN 0.524 nan 8.150 nan 0.000 0.445 10 M N -1.395 118.207 119.600 0.002 0.000 2.117 10 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 10 M C 2.385 178.684 176.300 -0.003 0.000 1.065 10 M CA 2.019 57.320 55.300 0.002 0.000 1.114 10 M CB -0.319 32.284 32.600 0.005 0.000 1.361 10 M HN 0.552 nan 8.290 nan 0.000 0.408 11 R N 0.694 121.192 120.500 -0.003 0.000 2.080 11 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 11 R C 1.912 178.209 176.300 -0.006 0.000 1.137 11 R CA 1.789 57.886 56.100 -0.006 0.000 0.943 11 R CB -0.190 30.106 30.300 -0.006 0.000 0.846 11 R HN 0.286 nan 8.270 nan 0.000 0.431 12 E N 0.427 120.624 120.200 -0.005 0.000 2.118 12 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 12 E C 1.692 178.289 176.600 -0.005 0.000 0.992 12 E CA 1.519 57.916 56.400 -0.005 0.000 0.804 12 E CB -0.290 29.407 29.700 -0.004 0.000 0.741 12 E HN 0.546 nan 8.360 nan 0.000 0.458 13 A N 0.121 122.939 122.820 -0.004 0.000 2.251 13 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 13 A C 1.669 179.249 177.584 -0.007 0.000 1.187 13 A CA 0.852 52.886 52.037 -0.005 0.000 0.823 13 A CB -0.299 18.699 19.000 -0.003 0.000 0.846 13 A HN 0.271 nan 8.150 nan 0.000 0.486 14 G N -0.168 108.627 108.800 -0.008 0.000 2.179 14 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.257 14 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.257 14 G C -0.000 174.892 174.900 -0.013 0.000 1.010 14 G CA 0.556 45.650 45.100 -0.010 0.000 0.736 14 G HN 0.832 nan 8.290 nan 0.000 0.513 15 E N 0.796 120.989 120.200 -0.012 0.000 2.152 15 E HA 0.406 4.756 4.350 -0.000 0.000 0.285 15 E C 0.479 177.069 176.600 -0.018 0.000 1.043 15 E CA -0.882 55.509 56.400 -0.016 0.000 0.839 15 E CB 0.374 30.067 29.700 -0.012 0.000 1.069 15 E HN 0.046 nan 8.360 nan 0.000 0.399 16 K N 4.153 124.538 120.400 -0.026 0.000 2.401 16 K HA 0.148 4.468 4.320 -0.000 0.000 0.278 16 K C 0.031 176.613 176.600 -0.030 0.000 1.018 16 K CA 0.007 56.276 56.287 -0.029 0.000 0.981 16 K CB 0.429 32.906 32.500 -0.039 0.000 0.933 16 K HN 0.576 nan 8.250 nan 0.000 0.477 17 I N 2.202 122.762 120.570 -0.017 0.000 2.352 17 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 17 I C 0.416 176.531 176.117 -0.003 0.000 1.036 17 I CA -0.308 60.990 61.300 -0.003 0.000 1.336 17 I CB 1.030 39.035 38.000 0.007 0.000 1.407 17 I HN 0.460 nan 8.210 nan 0.000 0.497 18 A N 8.638 131.455 122.820 -0.006 0.000 2.260 18 A HA 0.671 4.991 4.320 -0.000 0.000 0.312 18 A C -0.357 177.293 177.584 0.111 0.000 1.321 18 A CA -0.479 51.564 52.037 0.009 0.000 0.928 18 A CB 0.605 19.558 19.000 -0.079 0.000 1.158 18 A HN 0.806 nan 8.150 nan 0.000 0.542 19 M N 3.689 123.394 119.600 0.175 0.000 2.465 19 M HA 0.771 5.251 4.480 -0.000 0.000 0.316 19 M C -2.010 174.353 176.300 0.106 0.000 1.121 19 M CA -0.633 54.736 55.300 0.115 0.000 0.934 19 M CB 1.492 34.130 32.600 0.064 0.000 1.692 19 M HN 0.620 nan 8.290 nan 0.000 0.444 20 L N 2.045 123.260 121.223 -0.013 0.000 2.424 20 L HA 0.545 4.885 4.340 -0.000 0.000 0.258 20 L C -0.106 176.669 176.870 -0.159 0.000 0.995 20 L CA -0.912 53.845 54.840 -0.138 0.000 0.821 20 L CB 2.890 44.813 42.059 -0.227 0.000 1.383 20 L HN 0.851 nan 8.230 nan 0.000 0.410 21 T N -1.207 113.224 114.554 -0.204 0.000 2.860 21 T HA 0.449 4.799 4.350 -0.000 0.000 0.299 21 T C -0.119 174.238 174.700 -0.572 0.000 1.045 21 T CA -0.447 61.444 62.100 -0.349 0.000 1.071 21 T CB 1.598 70.315 68.868 -0.252 0.000 0.985 21 T HN 0.501 nan 8.240 nan 0.000 0.537 22 S N 1.112 116.288 115.700 -0.874 0.000 2.563 22 S HA 0.501 4.971 4.470 -0.000 0.000 0.279 22 S C -1.439 172.745 174.600 -0.692 0.000 1.155 22 S CA -0.789 57.022 58.200 -0.648 0.000 0.928 22 S CB 0.709 63.751 63.200 -0.264 0.000 1.107 22 S HN 0.759 nan 8.310 nan 0.000 0.462 23 Y N 2.028 122.345 120.300 0.029 0.000 2.610 23 Y HA 0.321 4.871 4.550 0.000 0.000 0.254 23 Y C 0.159 176.165 175.900 0.177 0.000 1.110 23 Y CA -0.487 57.637 58.100 0.041 0.000 1.238 23 Y CB 0.467 38.842 38.460 -0.141 0.000 1.322 23 Y HN 0.745 nan 8.280 nan 0.000 0.547 24 D N -1.759 118.791 120.400 0.250 0.000 2.615 24 D HA 0.588 5.228 4.640 -0.000 0.000 0.267 24 D C 0.684 177.067 176.300 0.139 0.000 1.236 24 D CA -0.467 53.656 54.000 0.204 0.000 0.839 24 D CB 1.117 42.080 40.800 0.271 0.000 1.380 24 D HN -0.108 nan 8.370 nan 0.000 0.433 25 A N 0.336 123.202 122.820 0.077 0.000 1.929 25 A HA -0.032 4.287 4.320 -0.000 0.000 0.216 25 A C 1.954 179.555 177.584 0.029 0.000 1.176 25 A CA 1.602 53.660 52.037 0.036 0.000 0.628 25 A CB -0.943 18.061 19.000 0.006 0.000 0.816 25 A HN 0.435 nan 8.150 nan 0.000 0.444 26 S N -0.695 115.016 115.700 0.019 0.000 2.356 26 S HA -0.091 4.378 4.470 -0.000 0.000 0.223 26 S C 1.604 176.130 174.600 -0.123 0.000 1.032 26 S CA 1.510 59.659 58.200 -0.085 0.000 1.005 26 S CB -0.512 62.585 63.200 -0.172 0.000 0.867 26 S HN 0.548 nan 8.310 nan 0.000 0.449 27 F N 1.765 121.714 119.950 -0.001 0.000 2.186 27 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 27 F C 2.513 178.297 175.800 -0.027 0.000 1.090 27 F CA 0.692 58.679 58.000 -0.022 0.000 1.307 27 F CB -0.711 38.263 39.000 -0.044 0.000 1.019 27 F HN 0.167 nan 8.300 nan 0.000 0.489 28 A N -0.015 122.893 122.820 0.146 0.000 1.933 28 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 28 A C 2.403 180.018 177.584 0.051 0.000 1.175 28 A CA 1.705 53.784 52.037 0.070 0.000 0.628 28 A CB -1.233 17.791 19.000 0.039 0.000 0.814 28 A HN 0.300 nan 8.150 nan 0.000 0.444 29 A N -0.339 122.499 122.820 0.030 0.000 1.898 29 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 29 A C 2.210 179.813 177.584 0.032 0.000 1.181 29 A CA 1.466 53.512 52.037 0.015 0.000 0.620 29 A CB -0.640 18.350 19.000 -0.016 0.000 0.819 29 A HN 0.639 nan 8.150 nan 0.000 0.442 30 L N -0.898 120.340 121.223 0.025 0.000 2.012 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 30 L C 2.284 179.246 176.870 0.152 0.000 1.073 30 L CA 1.414 56.302 54.840 0.081 0.000 0.748 30 L CB -0.267 41.809 42.059 0.028 0.000 0.891 30 L HN 0.300 nan 8.230 nan 0.000 0.431 31 L N 0.056 121.351 121.223 0.119 0.000 2.042 31 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 31 L C 2.177 179.112 176.870 0.109 0.000 1.076 31 L CA 2.022 56.919 54.840 0.094 0.000 0.749 31 L CB -0.990 41.101 42.059 0.054 0.000 0.893 31 L HN 0.365 nan 8.230 nan 0.000 0.432 32 D N -1.026 119.440 120.400 0.111 0.000 2.149 32 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 32 D C 2.419 178.819 176.300 0.167 0.000 0.972 32 D CA 0.667 54.755 54.000 0.147 0.000 0.835 32 D CB 0.084 40.946 40.800 0.103 0.000 0.966 32 D HN 0.072 nan 8.370 nan 0.000 0.476 33 R N -0.327 120.261 120.500 0.148 0.000 2.152 33 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 33 R C 1.530 178.006 176.300 0.295 0.000 1.117 33 R CA 1.212 57.415 56.100 0.171 0.000 0.981 33 R CB -0.091 30.265 30.300 0.093 0.000 0.870 33 R HN 0.119 nan 8.270 nan 0.000 0.451 34 A N 0.375 123.361 122.820 0.277 0.000 2.302 34 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 34 A C -0.145 177.430 177.584 -0.016 0.000 1.243 34 A CA 0.247 52.347 52.037 0.106 0.000 0.856 34 A CB -0.502 18.452 19.000 -0.076 0.000 0.893 34 A HN 0.664 nan 8.150 nan 0.000 0.491 35 N N -1.236 117.456 118.700 -0.013 0.000 2.727 35 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 35 N C -0.426 175.031 175.510 -0.088 0.000 1.048 35 N CA 0.416 53.340 53.050 -0.211 0.000 0.714 35 N CB -1.632 36.610 38.487 -0.407 0.000 0.959 35 N HN 0.228 nan 8.380 nan 0.000 0.544 36 V N 0.696 120.641 119.914 0.051 0.000 2.599 36 V HA -0.076 4.044 4.120 -0.000 0.000 0.300 36 V C 1.450 177.647 176.094 0.173 0.000 1.034 36 V CA 0.386 62.736 62.300 0.084 0.000 1.115 36 V CB 0.890 32.755 31.823 0.071 0.000 0.934 36 V HN 0.304 nan 8.190 nan 0.000 0.485 37 D N 2.961 123.438 120.400 0.128 0.000 2.123 37 D HA -0.010 4.629 4.640 -0.000 0.000 0.200 37 D C 0.308 176.659 176.300 0.086 0.000 0.976 37 D CA 1.269 55.359 54.000 0.151 0.000 0.831 37 D CB 0.417 41.271 40.800 0.090 0.000 0.974 37 D HN 0.385 nan 8.370 nan 0.000 0.469 38 V N 1.150 121.099 119.914 0.058 0.000 2.686 38 V HA 0.226 4.346 4.120 -0.000 0.000 0.306 38 V C -0.565 175.534 176.094 0.008 0.000 1.065 38 V CA -0.818 61.496 62.300 0.024 0.000 0.894 38 V CB 2.429 34.262 31.823 0.017 0.000 1.004 38 V HN -0.110 nan 8.190 nan 0.000 0.424 39 Q N 3.285 123.077 119.800 -0.013 0.000 2.293 39 Q HA 0.626 4.965 4.340 -0.000 0.000 0.261 39 Q C -1.275 174.691 176.000 -0.057 0.000 0.960 39 Q CA -0.838 54.938 55.803 -0.046 0.000 0.882 39 Q CB 2.858 31.569 28.738 -0.046 0.000 1.275 39 Q HN 0.572 nan 8.270 nan 0.000 0.445 40 L N 3.877 125.047 121.223 -0.090 0.000 2.298 40 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 40 L C -1.219 175.594 176.870 -0.095 0.000 1.013 40 L CA -0.426 54.376 54.840 -0.063 0.000 0.824 40 L CB 1.058 43.095 42.059 -0.036 0.000 1.221 40 L HN 0.524 nan 8.230 nan 0.000 0.418 41 I N 5.879 126.440 120.570 -0.015 0.000 2.278 41 I HA 0.437 4.606 4.170 -0.000 0.000 0.296 41 I C 0.983 177.191 176.117 0.152 0.000 1.121 41 I CA 0.384 61.729 61.300 0.074 0.000 1.267 41 I CB 0.287 38.361 38.000 0.123 0.000 1.447 41 I HN 0.706 nan 8.210 nan 0.000 0.509 42 G N 3.279 112.222 108.800 0.238 0.000 2.441 42 G HA2 0.341 4.301 3.960 -0.000 0.000 0.334 42 G HA3 0.341 4.301 3.960 -0.000 0.000 0.334 42 G C 0.487 175.522 174.900 0.224 0.000 1.161 42 G CA -0.480 44.752 45.100 0.221 0.000 0.935 42 G HN 0.632 nan 8.290 nan 0.000 0.488 43 D N -0.699 119.799 120.400 0.163 0.000 2.371 43 D HA -0.142 4.497 4.640 -0.000 0.000 0.221 43 D C 2.143 178.484 176.300 0.067 0.000 0.986 43 D CA 0.972 55.040 54.000 0.114 0.000 0.899 43 D CB -0.274 40.605 40.800 0.132 0.000 0.902 43 D HN 0.312 nan 8.370 nan 0.000 0.530 44 S N 1.030 116.789 115.700 0.098 0.000 2.423 44 S HA -0.288 4.182 4.470 -0.000 0.000 0.238 44 S C 2.071 176.600 174.600 -0.119 0.000 1.028 44 S CA 1.301 59.533 58.200 0.054 0.000 1.000 44 S CB -1.093 62.203 63.200 0.160 0.000 0.797 44 S HN 0.494 nan 8.310 nan 0.000 0.487 45 L N 1.399 122.465 121.223 -0.262 0.000 2.187 45 L HA 0.222 4.562 4.340 -0.000 0.000 0.213 45 L C 2.255 178.945 176.870 -0.299 0.000 1.100 45 L CA 1.582 56.073 54.840 -0.581 0.000 0.765 45 L CB -1.659 39.943 42.059 -0.760 0.000 0.904 45 L HN 0.228 nan 8.230 nan 0.000 0.437 46 G N 0.075 108.791 108.800 -0.140 0.000 2.440 46 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 46 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 46 G C 1.305 176.149 174.900 -0.093 0.000 1.154 46 G CA 1.216 46.268 45.100 -0.079 0.000 0.767 46 G HN 0.627 nan 8.290 nan 0.000 0.552 47 N N -0.117 118.524 118.700 -0.097 0.000 2.132 47 N HA -0.022 4.718 4.740 -0.000 0.000 0.187 47 N C 2.317 177.738 175.510 -0.149 0.000 1.038 47 N CA 1.670 54.668 53.050 -0.087 0.000 0.846 47 N CB -0.159 38.304 38.487 -0.041 0.000 1.012 47 N HN 0.277 nan 8.380 nan 0.000 0.429 48 V N -1.082 118.687 119.914 -0.243 0.000 2.788 48 V HA 0.111 4.231 4.120 -0.000 0.000 0.251 48 V C 1.545 177.367 176.094 -0.453 0.000 1.068 48 V CA 1.149 63.232 62.300 -0.362 0.000 1.090 48 V CB -0.587 30.951 31.823 -0.474 0.000 0.710 48 V HN 0.215 nan 8.190 nan 0.000 0.467 49 L N -0.676 120.285 121.223 -0.437 0.000 2.362 49 L HA 0.170 4.510 4.340 -0.000 0.000 0.204 49 L C 2.693 179.464 176.870 -0.164 0.000 1.060 49 L CA 0.802 55.450 54.840 -0.320 0.000 0.827 49 L CB -0.383 41.445 42.059 -0.384 0.000 1.027 49 L HN 0.248 nan 8.230 nan 0.000 0.474 50 Q N 0.240 119.952 119.800 -0.146 0.000 2.424 50 Q HA 0.126 4.466 4.340 -0.000 0.000 0.204 50 Q C 1.204 177.168 176.000 -0.060 0.000 0.933 50 Q CA 0.585 56.346 55.803 -0.071 0.000 0.929 50 Q CB 0.485 29.197 28.738 -0.045 0.000 1.037 50 Q HN 0.573 nan 8.270 nan 0.000 0.511 51 G N 1.276 110.029 108.800 -0.079 0.000 2.160 51 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 51 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 51 G C -0.049 174.828 174.900 -0.038 0.000 1.008 51 G CA -0.009 45.058 45.100 -0.055 0.000 0.724 51 G HN 0.183 nan 8.290 nan 0.000 0.514 52 Q N -0.821 118.955 119.800 -0.040 0.000 2.260 52 Q HA 0.651 4.991 4.340 -0.000 0.000 0.238 52 Q C 1.557 177.542 176.000 -0.024 0.000 0.948 52 Q CA 0.088 55.875 55.803 -0.026 0.000 0.895 52 Q CB 1.249 29.974 28.738 -0.022 0.000 1.218 52 Q HN 0.523 nan 8.270 nan 0.000 0.470 53 A N 1.512 124.320 122.820 -0.019 0.000 1.969 53 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 53 A C 1.095 178.668 177.584 -0.019 0.000 1.169 53 A CA 1.843 53.869 52.037 -0.017 0.000 0.635 53 A CB -0.147 18.843 19.000 -0.017 0.000 0.810 53 A HN 0.783 nan 8.150 nan 0.000 0.445 54 T N -5.384 109.155 114.554 -0.024 0.000 2.858 54 T HA 0.434 4.783 4.350 -0.000 0.000 0.285 54 T C 0.665 175.351 174.700 -0.024 0.000 1.052 54 T CA 0.320 62.403 62.100 -0.030 0.000 1.009 54 T CB 1.228 70.065 68.868 -0.051 0.000 1.241 54 T HN 0.300 nan 8.240 nan 0.000 0.542 55 T N -0.696 113.845 114.554 -0.022 0.000 3.129 55 T HA 0.215 4.565 4.350 -0.000 0.000 0.251 55 T C 1.821 176.530 174.700 0.016 0.000 1.117 55 T CA -0.122 61.980 62.100 0.002 0.000 1.034 55 T CB -0.519 68.365 68.868 0.027 0.000 0.968 55 T HN 0.493 nan 8.240 nan 0.000 0.526 56 L N 0.858 122.067 121.223 -0.024 0.000 2.201 56 L HA 0.059 4.399 4.340 -0.000 0.000 0.212 56 L C -0.455 176.465 176.870 0.083 0.000 1.105 56 L CA 1.048 55.888 54.840 0.000 0.000 0.775 56 L CB -1.656 40.335 42.059 -0.114 0.000 0.913 56 L HN 0.272 nan 8.230 nan 0.000 0.440 57 P HA -0.026 nan 4.420 nan 0.000 0.237 57 P C 0.497 177.837 177.300 0.066 0.000 1.178 57 P CA 0.419 63.552 63.100 0.054 0.000 0.766 57 P CB 0.004 31.720 31.700 0.026 0.000 0.876 58 V N 1.588 121.548 119.914 0.076 0.000 2.493 58 V HA 0.031 4.151 4.120 -0.000 0.000 0.292 58 V C 1.136 177.294 176.094 0.107 0.000 1.016 58 V CA 0.453 62.805 62.300 0.087 0.000 1.097 58 V CB -0.112 31.762 31.823 0.086 0.000 0.947 58 V HN 0.244 nan 8.190 nan 0.000 0.479 59 T N 2.827 117.438 114.554 0.095 0.000 2.912 59 T HA 0.420 4.769 4.350 -0.000 0.000 0.280 59 T C 0.920 175.681 174.700 0.102 0.000 0.989 59 T CA -0.701 61.452 62.100 0.089 0.000 0.995 59 T CB 1.365 70.271 68.868 0.063 0.000 1.077 59 T HN 0.283 nan 8.240 nan 0.000 0.531 60 L N 0.629 121.906 121.223 0.089 0.000 2.042 60 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 60 L C 1.984 178.908 176.870 0.090 0.000 1.076 60 L CA 1.994 56.888 54.840 0.090 0.000 0.749 60 L CB -0.990 41.111 42.059 0.069 0.000 0.893 60 L HN 0.730 nan 8.230 nan 0.000 0.432 61 D N -0.415 120.029 120.400 0.073 0.000 2.144 61 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 61 D C 1.796 178.161 176.300 0.109 0.000 0.984 61 D CA 1.287 55.330 54.000 0.071 0.000 0.834 61 D CB -0.179 40.643 40.800 0.036 0.000 0.955 61 D HN 0.409 nan 8.370 nan 0.000 0.465 62 D N 0.261 120.734 120.400 0.122 0.000 2.092 62 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 62 D C 2.198 178.680 176.300 0.303 0.000 0.994 62 D CA 0.476 54.597 54.000 0.202 0.000 0.828 62 D CB -0.203 40.710 40.800 0.189 0.000 0.963 62 D HN 0.181 nan 8.370 nan 0.000 0.450 63 I N 1.332 122.039 120.570 0.227 0.000 2.208 63 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 63 I C 2.489 178.723 176.117 0.194 0.000 1.097 63 I CA 0.787 62.222 61.300 0.224 0.000 1.363 63 I CB -1.292 36.806 38.000 0.163 0.000 1.051 63 I HN -0.107 nan 8.210 nan 0.000 0.413 64 A N 0.147 123.057 122.820 0.150 0.000 1.902 64 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 64 A C 2.367 180.022 177.584 0.118 0.000 1.181 64 A CA 1.627 53.730 52.037 0.111 0.000 0.623 64 A CB -1.085 17.966 19.000 0.085 0.000 0.818 64 A HN 0.486 nan 8.150 nan 0.000 0.443 65 Y N 0.216 120.514 120.300 -0.003 0.000 2.114 65 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 65 Y C 2.520 178.353 175.900 -0.112 0.000 1.143 65 Y CA 2.177 60.219 58.100 -0.095 0.000 1.135 65 Y CB -0.530 37.815 38.460 -0.192 0.000 0.980 65 Y HN 0.487 nan 8.280 nan 0.000 0.499 66 H N -1.094 117.970 119.070 -0.009 0.000 2.389 66 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 66 H C 2.116 177.418 175.328 -0.044 0.000 1.081 66 H CA 1.801 57.808 56.048 -0.069 0.000 1.345 66 H CB -0.567 29.279 29.762 0.139 0.000 1.393 66 H HN 0.365 nan 8.280 nan 0.000 0.520 67 T N 0.938 115.556 114.554 0.108 0.000 2.746 67 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 67 T C 2.325 177.022 174.700 -0.004 0.000 1.039 67 T CA 1.255 63.388 62.100 0.055 0.000 1.142 67 T CB -0.347 68.555 68.868 0.057 0.000 0.866 67 T HN 0.449 nan 8.240 nan 0.000 0.444 68 A N 0.440 123.235 122.820 -0.041 0.000 1.972 68 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 68 A C 2.691 180.219 177.584 -0.093 0.000 1.169 68 A CA 1.399 53.401 52.037 -0.058 0.000 0.635 68 A CB -1.261 17.709 19.000 -0.050 0.000 0.810 68 A HN 0.638 nan 8.150 nan 0.000 0.446 69 C N -1.402 117.797 119.300 -0.170 0.000 2.436 69 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 69 C C 2.715 177.677 174.990 -0.046 0.000 1.241 69 C CA 1.064 59.998 59.018 -0.142 0.000 1.721 69 C CB -1.285 26.339 27.740 -0.193 0.000 2.043 69 C HN 0.458 nan 8.230 nan 0.000 0.472 70 V N 1.416 121.321 119.914 -0.014 0.000 2.343 70 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 70 V C 2.703 178.792 176.094 -0.007 0.000 1.051 70 V CA 2.278 64.581 62.300 0.005 0.000 1.036 70 V CB -1.234 30.594 31.823 0.009 0.000 0.654 70 V HN 0.614 nan 8.190 nan 0.000 0.451 71 A N -0.295 122.517 122.820 -0.014 0.000 1.969 71 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 71 A C 2.342 179.916 177.584 -0.017 0.000 1.169 71 A CA 1.842 53.869 52.037 -0.015 0.000 0.635 71 A CB -0.552 18.439 19.000 -0.014 0.000 0.810 71 A HN 0.478 nan 8.150 nan 0.000 0.445 72 R N -0.364 120.124 120.500 -0.021 0.000 2.193 72 R HA -0.043 4.296 4.340 -0.000 0.000 0.229 72 R C 2.019 178.311 176.300 -0.014 0.000 1.110 72 R CA 1.084 57.173 56.100 -0.018 0.000 0.988 72 R CB -0.338 29.948 30.300 -0.023 0.000 0.871 72 R HN 0.460 nan 8.270 nan 0.000 0.458 73 A N 0.185 122.999 122.820 -0.011 0.000 2.172 73 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 73 A C 0.445 178.023 177.584 -0.010 0.000 1.154 73 A CA 0.727 52.759 52.037 -0.008 0.000 0.701 73 A CB -0.131 18.869 19.000 0.000 0.000 0.789 73 A HN 0.538 nan 8.150 nan 0.000 0.465 74 Q N -1.159 118.633 119.800 -0.013 0.000 2.453 74 Q HA -0.123 4.217 4.340 -0.000 0.000 0.330 74 Q C -2.244 173.743 176.000 -0.022 0.000 1.417 74 Q CA 0.306 56.098 55.803 -0.018 0.000 0.902 74 Q CB -1.554 27.174 28.738 -0.017 0.000 1.154 74 Q HN 0.609 nan 8.270 nan 0.000 0.395 75 P HA 0.010 nan 4.420 nan 0.000 0.274 75 P C 0.050 177.308 177.300 -0.070 0.000 1.231 75 P CA 0.056 63.139 63.100 -0.028 0.000 0.790 75 P CB 0.683 32.373 31.700 -0.016 0.000 0.951 76 R N 0.713 121.144 120.500 -0.114 0.000 2.153 76 R HA 0.088 4.428 4.340 -0.000 0.000 0.218 76 R C 1.510 177.598 176.300 -0.353 0.000 1.072 76 R CA 0.698 56.652 56.100 -0.245 0.000 0.990 76 R CB -0.460 29.637 30.300 -0.340 0.000 0.889 76 R HN 0.605 nan 8.270 nan 0.000 0.452 77 G N 0.798 109.439 108.800 -0.266 0.000 2.667 77 G HA2 0.205 4.164 3.960 -0.000 0.000 0.250 77 G HA3 0.205 4.164 3.960 -0.000 0.000 0.250 77 G C -0.811 174.040 174.900 -0.083 0.000 1.212 77 G CA -0.591 44.420 45.100 -0.147 0.000 0.874 77 G HN 0.033 nan 8.290 nan 0.000 0.561 78 L N 0.842 122.037 121.223 -0.047 0.000 2.319 78 L HA 0.395 4.735 4.340 -0.000 0.000 0.280 78 L C 0.121 176.977 176.870 -0.023 0.000 1.099 78 L CA -0.108 54.712 54.840 -0.033 0.000 0.828 78 L CB 1.372 43.419 42.059 -0.020 0.000 1.150 78 L HN 0.167 nan 8.230 nan 0.000 0.442 79 V N 6.575 126.476 119.914 -0.022 0.000 2.385 79 V HA 0.331 4.450 4.120 -0.000 0.000 0.269 79 V C -0.044 176.044 176.094 -0.010 0.000 1.043 79 V CA -0.487 61.803 62.300 -0.016 0.000 0.906 79 V CB 1.214 33.029 31.823 -0.014 0.000 0.995 79 V HN 0.536 nan 8.190 nan 0.000 0.467 80 V N 4.488 124.397 119.914 -0.008 0.000 2.459 80 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 80 V C 0.329 176.430 176.094 0.012 0.000 1.029 80 V CA -0.497 61.803 62.300 -0.001 0.000 0.874 80 V CB 1.761 33.582 31.823 -0.003 0.000 0.985 80 V HN 0.941 nan 8.190 nan 0.000 0.438 81 A N 2.958 125.791 122.820 0.022 0.000 2.342 81 A HA 0.704 5.024 4.320 -0.000 0.000 0.323 81 A C -0.684 176.929 177.584 0.048 0.000 1.125 81 A CA -0.644 51.420 52.037 0.045 0.000 0.785 81 A CB 0.823 19.854 19.000 0.051 0.000 1.221 81 A HN 0.746 nan 8.150 nan 0.000 0.463 82 D N 1.541 121.987 120.400 0.077 0.000 2.389 82 D HA 0.299 4.939 4.640 -0.000 0.000 0.247 82 D C -0.057 176.295 176.300 0.087 0.000 1.128 82 D CA 0.495 54.546 54.000 0.085 0.000 0.884 82 D CB 0.774 41.652 40.800 0.131 0.000 1.194 82 D HN 0.413 nan 8.370 nan 0.000 0.441 83 L N 5.034 126.288 121.223 0.051 0.000 2.313 83 L HA 0.258 4.597 4.340 -0.000 0.000 0.282 83 L C -1.893 175.121 176.870 0.240 0.000 1.092 83 L CA -1.645 53.260 54.840 0.108 0.000 0.831 83 L CB 0.646 42.724 42.059 0.030 0.000 1.159 83 L HN 0.140 nan 8.230 nan 0.000 0.442 84 P HA 0.019 nan 4.420 nan 0.000 0.274 84 P C -0.365 177.145 177.300 0.351 0.000 1.256 84 P CA -0.631 62.635 63.100 0.277 0.000 0.795 84 P CB 0.417 32.238 31.700 0.202 0.000 1.038 85 F N 1.291 121.338 119.950 0.162 0.000 2.579 85 F HA 0.196 4.723 4.527 -0.000 0.000 0.397 85 F C 1.524 177.319 175.800 -0.008 0.000 1.027 85 F CA 2.152 60.184 58.000 0.054 0.000 1.217 85 F CB -0.789 38.228 39.000 0.029 0.000 0.986 85 F HN 0.697 nan 8.300 nan 0.000 0.551 86 G N 3.141 111.447 108.800 -0.824 0.000 2.194 86 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 86 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 86 G C 0.755 175.447 174.900 -0.347 0.000 0.987 86 G CA 0.519 45.158 45.100 -0.769 0.000 0.635 86 G HN 1.312 nan 8.290 nan 0.000 0.520 87 T N -1.893 112.565 114.554 -0.160 0.000 3.105 87 T HA 0.470 4.820 4.350 -0.000 0.000 0.253 87 T C 0.899 175.699 174.700 0.167 0.000 1.047 87 T CA 1.042 63.161 62.100 0.033 0.000 0.944 87 T CB -0.209 68.733 68.868 0.124 0.000 1.016 87 T HN 1.300 nan 8.240 nan 0.000 0.544 88 Y N -1.700 118.608 120.300 0.014 0.000 2.658 88 Y HA 0.760 5.310 4.550 -0.000 0.000 0.273 88 Y C 1.280 177.244 175.900 0.108 0.000 0.992 88 Y CA -1.815 56.321 58.100 0.060 0.000 1.105 88 Y CB -0.005 38.499 38.460 0.073 0.000 1.188 88 Y HN -0.039 nan 8.280 nan 0.000 0.616 89 G N 0.768 109.551 108.800 -0.029 0.000 2.511 89 G HA2 0.139 4.099 3.960 -0.000 0.000 0.217 89 G HA3 0.139 4.099 3.960 -0.000 0.000 0.217 89 G C 0.563 175.492 174.900 0.048 0.000 1.133 89 G CA 1.081 46.158 45.100 -0.039 0.000 0.792 89 G HN 0.533 nan 8.290 nan 0.000 0.539 90 T N -4.129 110.452 114.554 0.044 0.000 2.916 90 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 90 T C -2.295 172.393 174.700 -0.020 0.000 1.064 90 T CA -1.608 60.502 62.100 0.017 0.000 1.011 90 T CB 2.556 71.401 68.868 -0.038 0.000 1.152 90 T HN -0.202 nan 8.240 nan 0.000 0.510 91 P HA 0.010 nan 4.420 nan 0.000 0.215 91 P C 1.632 178.702 177.300 -0.384 0.000 1.153 91 P CA 1.557 64.435 63.100 -0.371 0.000 0.853 91 P CB -0.262 30.953 31.700 -0.807 0.000 0.788 92 A N -0.195 122.411 122.820 -0.357 0.000 1.930 92 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 92 A C 1.995 179.651 177.584 0.120 0.000 1.175 92 A CA 1.841 53.858 52.037 -0.035 0.000 0.627 92 A CB -1.305 17.687 19.000 -0.013 0.000 0.815 92 A HN 0.093 nan 8.150 nan 0.000 0.443 93 D N 0.273 120.707 120.400 0.056 0.000 2.117 93 D HA -0.075 4.564 4.640 -0.000 0.000 0.197 93 D C 2.265 178.642 176.300 0.127 0.000 0.987 93 D CA 1.497 55.544 54.000 0.080 0.000 0.829 93 D CB -0.430 40.397 40.800 0.045 0.000 0.961 93 D HN 0.421 nan 8.370 nan 0.000 0.460 94 A N 0.677 123.593 122.820 0.161 0.000 1.908 94 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 94 A C 2.094 179.805 177.584 0.211 0.000 1.181 94 A CA 1.095 53.253 52.037 0.202 0.000 0.627 94 A CB -0.961 18.163 19.000 0.206 0.000 0.818 94 A HN 0.238 nan 8.150 nan 0.000 0.445 95 F N 0.885 120.929 119.950 0.157 0.000 2.113 95 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 95 F C 2.525 178.399 175.800 0.123 0.000 1.103 95 F CA 1.031 59.144 58.000 0.188 0.000 1.248 95 F CB -0.546 38.670 39.000 0.361 0.000 0.999 95 F HN 0.243 nan 8.300 nan 0.000 0.475 96 A N -0.463 122.374 122.820 0.029 0.000 1.908 96 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 96 A C 2.366 179.900 177.584 -0.083 0.000 1.181 96 A CA 2.139 54.135 52.037 -0.068 0.000 0.627 96 A CB -1.281 17.740 19.000 0.035 0.000 0.818 96 A HN 0.443 nan 8.150 nan 0.000 0.445 97 S N -0.062 115.631 115.700 -0.012 0.000 2.356 97 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 97 S C 2.340 176.924 174.600 -0.028 0.000 1.032 97 S CA 1.242 59.447 58.200 0.007 0.000 1.005 97 S CB -0.551 62.691 63.200 0.071 0.000 0.867 97 S HN 0.818 nan 8.310 nan 0.000 0.449 98 A N 1.240 124.029 122.820 -0.052 0.000 1.902 98 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 98 A C 2.357 179.858 177.584 -0.138 0.000 1.181 98 A CA 1.557 53.551 52.037 -0.071 0.000 0.623 98 A CB -1.033 17.945 19.000 -0.037 0.000 0.818 98 A HN 0.327 nan 8.150 nan 0.000 0.443 99 V N 0.426 120.170 119.914 -0.283 0.000 2.332 99 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 99 V C 2.591 178.604 176.094 -0.134 0.000 1.055 99 V CA 2.556 64.688 62.300 -0.281 0.000 1.038 99 V CB -0.669 30.883 31.823 -0.452 0.000 0.651 99 V HN 0.762 nan 8.190 nan 0.000 0.450 100 K N -0.106 120.235 120.400 -0.098 0.000 2.057 100 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 100 K C 2.094 178.681 176.600 -0.021 0.000 1.049 100 K CA 1.653 57.914 56.287 -0.043 0.000 0.931 100 K CB -0.218 32.269 32.500 -0.021 0.000 0.714 100 K HN 0.419 nan 8.250 nan 0.000 0.440 101 L N 0.311 121.523 121.223 -0.017 0.000 2.093 101 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 101 L C 2.597 179.463 176.870 -0.007 0.000 1.085 101 L CA 1.053 55.895 54.840 0.003 0.000 0.755 101 L CB -0.308 41.759 42.059 0.014 0.000 0.904 101 L HN 0.317 nan 8.230 nan 0.000 0.435 102 M N -0.996 118.588 119.600 -0.028 0.000 2.200 102 M HA -0.107 4.372 4.480 -0.000 0.000 0.265 102 M C 2.353 178.641 176.300 -0.021 0.000 1.066 102 M CA 1.335 56.621 55.300 -0.024 0.000 1.127 102 M CB -0.295 32.285 32.600 -0.033 0.000 1.379 102 M HN 0.137 nan 8.290 nan 0.000 0.420 103 R N 0.357 120.841 120.500 -0.027 0.000 2.120 103 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 103 R C 2.022 178.317 176.300 -0.007 0.000 1.123 103 R CA 1.463 57.553 56.100 -0.017 0.000 0.975 103 R CB -0.424 29.865 30.300 -0.019 0.000 0.866 103 R HN 0.336 nan 8.270 nan 0.000 0.446 104 A N -0.296 122.523 122.820 -0.002 0.000 2.208 104 A HA 0.202 4.522 4.320 -0.000 0.000 0.209 104 A C 1.399 178.983 177.584 -0.000 0.000 1.161 104 A CA 1.027 53.067 52.037 0.004 0.000 0.782 104 A CB 0.200 19.210 19.000 0.016 0.000 0.816 104 A HN 0.469 nan 8.150 nan 0.000 0.477 105 G N -2.430 106.368 108.800 -0.003 0.000 2.260 105 G HA2 0.201 4.161 3.960 -0.000 0.000 0.179 105 G HA3 0.201 4.161 3.960 -0.000 0.000 0.179 105 G C 0.401 175.298 174.900 -0.004 0.000 1.002 105 G CA -0.036 45.060 45.100 -0.006 0.000 0.677 105 G HN 1.406 nan 8.290 nan 0.000 0.486 106 A N 0.222 123.042 122.820 0.000 0.000 2.477 106 A HA 0.606 4.926 4.320 -0.000 0.000 0.246 106 A C 1.066 178.647 177.584 -0.005 0.000 1.078 106 A CA 1.129 53.167 52.037 0.001 0.000 0.770 106 A CB 0.283 19.287 19.000 0.007 0.000 1.011 106 A HN 0.475 nan 8.150 nan 0.000 0.494 107 Q N 0.537 120.333 119.800 -0.006 0.000 2.319 107 Q HA 0.337 4.677 4.340 -0.000 0.000 0.209 107 Q C 0.109 176.106 176.000 -0.005 0.000 0.884 107 Q CA 0.406 56.204 55.803 -0.008 0.000 0.938 107 Q CB 0.431 29.161 28.738 -0.013 0.000 1.098 107 Q HN 0.828 nan 8.270 nan 0.000 0.517 108 M N 0.361 119.959 119.600 -0.003 0.000 2.490 108 M HA 0.367 4.847 4.480 -0.000 0.000 0.286 108 M C -1.931 174.367 176.300 -0.002 0.000 1.185 108 M CA -0.894 54.404 55.300 -0.003 0.000 0.912 108 M CB 2.011 34.608 32.600 -0.005 0.000 1.744 108 M HN -0.108 nan 8.290 nan 0.000 0.494 109 V N 0.742 120.652 119.914 -0.006 0.000 2.815 109 V HA 0.758 4.877 4.120 -0.000 0.000 0.314 109 V C -1.164 174.913 176.094 -0.028 0.000 1.064 109 V CA -0.689 61.603 62.300 -0.013 0.000 0.952 109 V CB 1.835 33.648 31.823 -0.017 0.000 1.020 109 V HN 1.000 nan 8.190 nan 0.000 0.439 110 K N 2.952 123.335 120.400 -0.028 0.000 2.274 110 K HA 0.755 5.075 4.320 -0.000 0.000 0.262 110 K C -1.802 174.738 176.600 -0.101 0.000 0.961 110 K CA -0.660 55.610 56.287 -0.028 0.000 0.833 110 K CB 1.529 34.046 32.500 0.029 0.000 1.102 110 K HN 0.729 nan 8.250 nan 0.000 0.436 111 L N 3.445 124.563 121.223 -0.175 0.000 2.356 111 L HA 0.361 4.700 4.340 -0.000 0.000 0.277 111 L C -0.511 176.250 176.870 -0.183 0.000 0.996 111 L CA -0.370 54.218 54.840 -0.420 0.000 0.822 111 L CB 1.813 43.514 42.059 -0.598 0.000 1.256 111 L HN 0.678 nan 8.230 nan 0.000 0.413 112 E N 2.206 122.367 120.200 -0.066 0.000 2.200 112 E HA 0.681 5.031 4.350 -0.000 0.000 0.283 112 E C -0.301 176.385 176.600 0.143 0.000 1.015 112 E CA -0.306 56.093 56.400 -0.002 0.000 0.819 112 E CB 0.971 30.585 29.700 -0.144 0.000 1.081 112 E HN 0.758 nan 8.360 nan 0.000 0.397 113 G N 2.036 110.876 108.800 0.066 0.000 2.340 113 G HA2 0.391 4.351 3.960 -0.000 0.000 0.298 113 G HA3 0.391 4.351 3.960 -0.000 0.000 0.298 113 G C -0.408 174.487 174.900 -0.007 0.000 1.498 113 G CA -0.419 44.761 45.100 0.134 0.000 0.847 113 G HN 0.693 nan 8.290 nan 0.000 0.594 114 G N -1.084 107.768 108.800 0.086 0.000 2.714 114 G HA2 0.476 4.436 3.960 -0.000 0.000 0.197 114 G HA3 0.476 4.436 3.960 -0.000 0.000 0.197 114 G C 0.858 175.715 174.900 -0.072 0.000 1.449 114 G CA 0.687 45.821 45.100 0.057 0.000 1.065 114 G HN 0.750 nan 8.290 nan 0.000 0.575 115 E N -0.149 120.075 120.200 0.040 0.000 2.147 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 115 E C 2.092 178.711 176.600 0.032 0.000 1.005 115 E CA 1.840 58.258 56.400 0.031 0.000 0.810 115 E CB -0.205 29.547 29.700 0.087 0.000 0.736 115 E HN 0.664 nan 8.360 nan 0.000 0.460 116 W N 0.294 121.619 121.300 0.041 0.000 2.389 116 W HA -0.173 4.487 4.660 -0.000 0.000 0.267 116 W C 1.133 177.683 176.519 0.053 0.000 1.219 116 W CA 0.392 57.761 57.345 0.041 0.000 1.189 116 W CB -0.713 28.769 29.460 0.038 0.000 1.129 116 W HN 0.081 nan 8.180 nan 0.000 0.581 117 L N 1.356 122.114 121.223 -0.775 0.000 2.492 117 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 117 L C 2.983 179.670 176.870 -0.306 0.000 1.132 117 L CA 0.678 55.037 54.840 -0.801 0.000 0.850 117 L CB -0.758 40.824 42.059 -0.794 0.000 0.966 117 L HN -0.013 nan 8.230 nan 0.000 0.454 118 A N 0.583 123.303 122.820 -0.168 0.000 1.896 118 A HA -0.342 3.977 4.320 -0.000 0.000 0.220 118 A C 2.223 179.791 177.584 -0.026 0.000 1.206 118 A CA 2.469 54.465 52.037 -0.069 0.000 0.647 118 A CB -0.619 18.369 19.000 -0.021 0.000 0.828 118 A HN 0.553 nan 8.150 nan 0.000 0.455 119 E N -1.200 119.000 120.200 0.000 0.000 2.153 119 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 119 E C 1.887 178.521 176.600 0.057 0.000 0.988 119 E CA 1.589 58.013 56.400 0.040 0.000 0.811 119 E CB -0.208 29.522 29.700 0.051 0.000 0.746 119 E HN 0.581 nan 8.360 nan 0.000 0.466 120 T N 0.362 114.920 114.554 0.008 0.000 2.777 120 T HA -0.084 4.265 4.350 -0.000 0.000 0.266 120 T C 1.917 176.664 174.700 0.078 0.000 1.040 120 T CA 1.155 63.275 62.100 0.033 0.000 1.141 120 T CB -0.068 68.790 68.868 -0.017 0.000 0.868 120 T HN 0.035 nan 8.240 nan 0.000 0.444 121 V N 1.465 121.381 119.914 0.004 0.000 2.358 121 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 121 V C 2.603 178.725 176.094 0.048 0.000 1.047 121 V CA 1.673 63.976 62.300 0.005 0.000 1.035 121 V CB -0.585 31.213 31.823 -0.042 0.000 0.658 121 V HN 0.344 nan 8.190 nan 0.000 0.452 122 R N -0.670 119.863 120.500 0.055 0.000 2.081 122 R HA -0.197 4.142 4.340 -0.000 0.000 0.235 122 R C 2.252 178.598 176.300 0.077 0.000 1.131 122 R CA 1.901 58.032 56.100 0.053 0.000 0.960 122 R CB -0.409 29.923 30.300 0.052 0.000 0.856 122 R HN 0.461 nan 8.270 nan 0.000 0.436 123 F N 1.036 120.968 119.950 -0.029 0.000 2.134 123 F HA -0.177 4.349 4.527 -0.000 0.000 0.299 123 F C 1.788 177.554 175.800 -0.056 0.000 1.097 123 F CA 1.529 59.499 58.000 -0.050 0.000 1.264 123 F CB -0.101 38.882 39.000 -0.030 0.000 1.001 123 F HN -0.006 nan 8.300 nan 0.000 0.479 124 L N -1.011 120.334 121.223 0.203 0.000 2.027 124 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 124 L C 2.374 179.273 176.870 0.047 0.000 1.074 124 L CA 1.034 55.978 54.840 0.175 0.000 0.745 124 L CB -0.916 41.265 42.059 0.203 0.000 0.898 124 L HN -0.018 nan 8.230 nan 0.000 0.433 125 V N 0.055 119.981 119.914 0.021 0.000 2.295 125 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 125 V C 2.476 178.541 176.094 -0.048 0.000 1.049 125 V CA 2.008 64.305 62.300 -0.005 0.000 1.024 125 V CB -0.500 31.320 31.823 -0.005 0.000 0.648 125 V HN 0.510 nan 8.190 nan 0.000 0.447 126 E N 0.358 120.502 120.200 -0.093 0.000 2.130 126 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 126 E C 1.953 178.442 176.600 -0.185 0.000 0.998 126 E CA 1.406 57.720 56.400 -0.144 0.000 0.806 126 E CB -0.034 29.546 29.700 -0.201 0.000 0.738 126 E HN 0.519 nan 8.360 nan 0.000 0.459 127 R N -0.757 119.593 120.500 -0.250 0.000 2.449 127 R HA 0.251 4.591 4.340 -0.000 0.000 0.262 127 R C 0.365 176.657 176.300 -0.013 0.000 1.006 127 R CA 0.477 56.437 56.100 -0.234 0.000 1.104 127 R CB 0.478 30.421 30.300 -0.595 0.000 1.206 127 R HN 0.237 nan 8.270 nan 0.000 0.538 128 A N -0.431 122.385 122.820 -0.007 0.000 2.905 128 A HA -0.146 4.174 4.320 -0.000 0.000 0.260 128 A C 0.153 177.777 177.584 0.067 0.000 1.398 128 A CA 0.610 52.664 52.037 0.028 0.000 0.840 128 A CB -2.010 17.005 19.000 0.025 0.000 1.059 128 A HN 0.114 nan 8.150 nan 0.000 0.647 129 V N 1.105 121.078 119.914 0.097 0.000 2.348 129 V HA 0.416 4.536 4.120 -0.000 0.000 0.270 129 V C -1.977 174.146 176.094 0.048 0.000 1.037 129 V CA -1.289 61.066 62.300 0.091 0.000 0.872 129 V CB 1.168 33.084 31.823 0.156 0.000 1.002 129 V HN 0.353 nan 8.190 nan 0.000 0.464 130 P HA 0.293 nan 4.420 nan 0.000 0.275 130 P C -0.772 176.531 177.300 0.006 0.000 1.227 130 P CA -0.095 63.012 63.100 0.011 0.000 0.781 130 P CB 1.006 32.708 31.700 0.004 0.000 0.906 131 V N 3.097 123.010 119.914 -0.002 0.000 2.540 131 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 131 V C -0.229 175.853 176.094 -0.019 0.000 1.035 131 V CA -0.511 61.781 62.300 -0.014 0.000 0.873 131 V CB 2.069 33.881 31.823 -0.018 0.000 0.992 131 V HN 0.686 nan 8.190 nan 0.000 0.428 132 C N 5.602 124.888 119.300 -0.023 0.000 2.281 132 C HA 0.856 5.316 4.460 -0.000 0.000 0.325 132 C C 0.816 175.796 174.990 -0.017 0.000 1.282 132 C CA -0.326 58.681 59.018 -0.018 0.000 1.640 132 C CB -0.280 27.452 27.740 -0.014 0.000 2.288 132 C HN 1.072 nan 8.230 nan 0.000 0.507 133 A N 4.412 127.226 122.820 -0.010 0.000 2.259 133 A HA 0.657 4.977 4.320 -0.000 0.000 0.278 133 A C -0.535 177.100 177.584 0.085 0.000 1.107 133 A CA -0.116 51.926 52.037 0.007 0.000 0.828 133 A CB 0.310 19.303 19.000 -0.010 0.000 1.111 133 A HN 1.088 nan 8.150 nan 0.000 0.498 134 H N -1.333 117.720 119.070 -0.028 0.000 3.240 134 H HA 0.482 5.038 4.556 -0.000 0.000 0.329 134 H C -1.350 173.988 175.328 0.017 0.000 1.024 134 H CA -0.592 55.456 56.048 -0.000 0.000 1.487 134 H CB 1.256 31.024 29.762 0.010 0.000 1.909 134 H HN 0.802 nan 8.280 nan 0.000 0.465 135 V N 2.317 122.427 119.914 0.328 0.000 3.141 135 V HA 1.047 5.166 4.120 -0.000 0.000 0.312 135 V C -0.091 176.120 176.094 0.194 0.000 1.157 135 V CA 0.042 62.453 62.300 0.184 0.000 1.041 135 V CB 1.647 33.530 31.823 0.100 0.000 1.071 135 V HN 0.925 nan 8.190 nan 0.000 0.441 136 G N 0.112 108.984 108.800 0.121 0.000 2.428 136 G HA2 0.564 4.524 3.960 -0.000 0.000 0.304 136 G HA3 0.564 4.524 3.960 -0.000 0.000 0.304 136 G C -1.830 173.120 174.900 0.083 0.000 1.303 136 G CA -0.761 44.401 45.100 0.104 0.000 0.825 136 G HN 0.888 nan 8.290 nan 0.000 0.484 158 A N 1.381 124.216 122.820 0.025 0.000 1.892 158 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 158 A C 2.753 180.346 177.584 0.016 0.000 1.188 158 A CA 3.082 55.129 52.037 0.016 0.000 0.631 158 A CB -0.975 18.029 19.000 0.006 0.000 0.822 158 A HN 1.460 nan 8.150 nan 0.000 0.447 159 A N -1.242 121.588 122.820 0.017 0.000 1.902 159 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 159 A C 2.162 179.760 177.584 0.022 0.000 1.181 159 A CA 2.174 54.221 52.037 0.016 0.000 0.623 159 A CB -0.539 18.470 19.000 0.016 0.000 0.818 159 A HN 0.551 nan 8.150 nan 0.000 0.443 160 Q N -0.620 119.197 119.800 0.029 0.000 2.084 160 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 160 Q C 1.844 177.868 176.000 0.039 0.000 0.978 160 Q CA 1.659 57.484 55.803 0.037 0.000 0.844 160 Q CB -0.547 28.217 28.738 0.044 0.000 0.898 160 Q HN 0.519 nan 8.270 nan 0.000 0.426 161 L N -0.215 121.030 121.223 0.037 0.000 2.013 161 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 161 L C 2.074 178.960 176.870 0.027 0.000 1.073 161 L CA 1.887 56.749 54.840 0.036 0.000 0.753 161 L CB -0.884 41.194 42.059 0.032 0.000 0.890 161 L HN 0.465 nan 8.230 nan 0.000 0.432 162 L N -0.683 120.551 121.223 0.019 0.000 2.141 162 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 162 L C 2.672 179.552 176.870 0.015 0.000 1.094 162 L CA 1.577 56.425 54.840 0.013 0.000 0.763 162 L CB -0.651 41.412 42.059 0.007 0.000 0.908 162 L HN 0.277 nan 8.230 nan 0.000 0.437 163 R N -0.593 119.920 120.500 0.021 0.000 2.081 163 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 163 R C 1.885 178.199 176.300 0.024 0.000 1.131 163 R CA 1.702 57.816 56.100 0.023 0.000 0.960 163 R CB -0.219 30.099 30.300 0.029 0.000 0.856 163 R HN 0.430 nan 8.270 nan 0.000 0.436 164 D N 0.237 120.655 120.400 0.031 0.000 2.087 164 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 164 D C 1.764 178.071 176.300 0.012 0.000 0.993 164 D CA 1.676 55.693 54.000 0.028 0.000 0.828 164 D CB -0.464 40.362 40.800 0.043 0.000 0.968 164 D HN 0.313 nan 8.370 nan 0.000 0.448 165 A N 1.071 123.899 122.820 0.015 0.000 1.917 165 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 165 A C 2.209 179.794 177.584 0.001 0.000 1.182 165 A CA 1.701 53.742 52.037 0.008 0.000 0.633 165 A CB -0.526 18.479 19.000 0.009 0.000 0.819 165 A HN 0.150 nan 8.150 nan 0.000 0.448 166 R N -1.013 119.489 120.500 0.004 0.000 2.090 166 R HA 0.026 4.366 4.340 -0.000 0.000 0.228 166 R C 2.509 178.808 176.300 -0.001 0.000 1.110 166 R CA 1.002 57.103 56.100 0.002 0.000 0.973 166 R CB -0.378 29.925 30.300 0.005 0.000 0.869 166 R HN 0.525 nan 8.270 nan 0.000 0.440 167 A N 0.961 123.781 122.820 0.000 0.000 1.898 167 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 167 A C 2.297 179.870 177.584 -0.018 0.000 1.181 167 A CA 1.710 53.745 52.037 -0.004 0.000 0.620 167 A CB -0.573 18.428 19.000 0.002 0.000 0.819 167 A HN 0.255 nan 8.150 nan 0.000 0.442 168 V N -2.200 117.697 119.914 -0.027 0.000 2.591 168 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 168 V C 2.055 178.133 176.094 -0.025 0.000 1.053 168 V CA 2.156 64.433 62.300 -0.040 0.000 1.068 168 V CB -0.787 31.003 31.823 -0.055 0.000 0.689 168 V HN 0.631 nan 8.190 nan 0.000 0.462 169 E N 1.135 121.326 120.200 -0.016 0.000 2.051 169 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 169 E C 2.328 178.922 176.600 -0.010 0.000 0.991 169 E CA 1.672 58.065 56.400 -0.012 0.000 0.799 169 E CB -0.266 29.430 29.700 -0.008 0.000 0.748 169 E HN 0.866 nan 8.360 nan 0.000 0.449 170 E N 0.631 120.827 120.200 -0.007 0.000 2.085 170 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 170 E C 1.837 178.433 176.600 -0.005 0.000 0.994 170 E CA 1.343 57.740 56.400 -0.005 0.000 0.801 170 E CB -0.256 29.444 29.700 -0.001 0.000 0.743 170 E HN 0.249 nan 8.360 nan 0.000 0.453 171 A N 0.406 123.221 122.820 -0.008 0.000 2.121 171 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 171 A C 1.940 179.520 177.584 -0.007 0.000 1.154 171 A CA 1.569 53.602 52.037 -0.006 0.000 0.679 171 A CB -0.426 18.566 19.000 -0.013 0.000 0.795 171 A HN 0.660 nan 8.150 nan 0.000 0.458 172 G N -2.906 105.888 108.800 -0.010 0.000 2.227 172 G HA2 0.238 4.198 3.960 -0.000 0.000 0.168 172 G HA3 0.238 4.198 3.960 -0.000 0.000 0.168 172 G C 0.379 175.273 174.900 -0.011 0.000 1.006 172 G CA 0.023 45.118 45.100 -0.010 0.000 0.684 172 G HN 1.469 nan 8.290 nan 0.000 0.489 173 A N 0.176 122.986 122.820 -0.016 0.000 2.565 173 A HA 0.497 4.817 4.320 -0.000 0.000 0.237 173 A C 1.036 178.612 177.584 -0.013 0.000 1.053 173 A CA 1.380 53.407 52.037 -0.017 0.000 0.755 173 A CB 0.181 19.168 19.000 -0.023 0.000 0.980 173 A HN 0.515 nan 8.150 nan 0.000 0.506 174 Q N -0.015 119.779 119.800 -0.011 0.000 2.282 174 Q HA 0.414 4.754 4.340 -0.000 0.000 0.206 174 Q C -0.809 175.185 176.000 -0.010 0.000 0.878 174 Q CA 0.048 55.845 55.803 -0.009 0.000 0.944 174 Q CB 0.480 29.214 28.738 -0.008 0.000 1.100 174 Q HN 0.626 nan 8.270 nan 0.000 0.509 175 L N 0.014 121.230 121.223 -0.012 0.000 2.556 175 L HA 0.569 4.909 4.340 -0.000 0.000 0.257 175 L C -2.092 174.769 176.870 -0.015 0.000 0.955 175 L CA -0.693 54.139 54.840 -0.013 0.000 0.850 175 L CB 2.313 44.365 42.059 -0.013 0.000 1.398 175 L HN -0.005 nan 8.230 nan 0.000 0.412 176 I N 3.104 123.663 120.570 -0.017 0.000 2.607 176 I HA 0.609 4.779 4.170 -0.000 0.000 0.290 176 I C -1.421 174.674 176.117 -0.036 0.000 1.129 176 I CA -0.667 60.623 61.300 -0.017 0.000 1.042 176 I CB 2.120 40.117 38.000 -0.006 0.000 1.242 176 I HN 0.351 nan 8.210 nan 0.000 0.421 177 V N 7.668 127.542 119.914 -0.068 0.000 2.439 177 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 177 V C -0.118 175.921 176.094 -0.092 0.000 1.039 177 V CA -0.464 61.747 62.300 -0.149 0.000 0.913 177 V CB 1.476 33.070 31.823 -0.382 0.000 0.983 177 V HN 0.467 nan 8.190 nan 0.000 0.460 178 L N 4.861 126.044 121.223 -0.065 0.000 2.305 178 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 178 L C -0.107 176.750 176.870 -0.022 0.000 1.013 178 L CA -0.236 54.599 54.840 -0.009 0.000 0.819 178 L CB 1.544 43.597 42.059 -0.011 0.000 1.227 178 L HN 0.658 nan 8.230 nan 0.000 0.417 179 E N 3.441 123.663 120.200 0.037 0.000 2.176 179 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 179 E C -0.188 176.430 176.600 0.030 0.000 0.893 179 E CA -0.529 55.880 56.400 0.015 0.000 0.761 179 E CB 1.754 31.538 29.700 0.139 0.000 1.133 179 E HN 0.746 nan 8.360 nan 0.000 0.409 180 A N 2.452 125.265 122.820 -0.011 0.000 2.475 180 A HA -0.125 4.195 4.320 -0.000 0.000 0.295 180 A C -0.937 176.820 177.584 0.287 0.000 1.457 180 A CA 0.749 52.859 52.037 0.121 0.000 0.734 180 A CB -1.872 17.147 19.000 0.032 0.000 1.118 180 A HN 0.301 nan 8.150 nan 0.000 0.400 181 V N 1.646 121.691 119.914 0.220 0.000 2.709 181 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 181 V C -2.205 173.632 176.094 -0.428 0.000 1.062 181 V CA -1.725 60.585 62.300 0.017 0.000 0.901 181 V CB 2.229 34.040 31.823 -0.019 0.000 1.003 181 V HN 0.437 nan 8.190 nan 0.000 0.425 182 P HA 0.097 nan 4.420 nan 0.000 0.266 182 P C 1.010 178.023 177.300 -0.479 0.000 1.195 182 P CA 0.287 62.824 63.100 -0.938 0.000 0.768 182 P CB 0.455 31.859 31.700 -0.493 0.000 0.838 183 T N 2.060 116.365 114.554 -0.415 0.000 2.699 183 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 183 T C 1.635 176.243 174.700 -0.153 0.000 1.036 183 T CA 1.165 63.135 62.100 -0.218 0.000 1.147 183 T CB -0.556 68.222 68.868 -0.150 0.000 0.862 183 T HN 0.353 nan 8.240 nan 0.000 0.446 184 L N 0.730 121.864 121.223 -0.149 0.000 2.156 184 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 184 L C 2.435 179.254 176.870 -0.085 0.000 1.095 184 L CA 0.880 55.663 54.840 -0.095 0.000 0.770 184 L CB -0.219 41.794 42.059 -0.077 0.000 0.914 184 L HN 0.166 nan 8.230 nan 0.000 0.439 185 V N -0.168 119.682 119.914 -0.106 0.000 2.358 185 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 185 V C 2.702 178.757 176.094 -0.064 0.000 1.047 185 V CA 1.661 63.916 62.300 -0.075 0.000 1.035 185 V CB -0.769 31.009 31.823 -0.074 0.000 0.658 185 V HN 0.522 nan 8.190 nan 0.000 0.452 186 A N 0.035 122.804 122.820 -0.084 0.000 1.898 186 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 186 A C 2.456 180.009 177.584 -0.051 0.000 1.181 186 A CA 1.899 53.898 52.037 -0.063 0.000 0.620 186 A CB -0.809 18.145 19.000 -0.076 0.000 0.819 186 A HN 0.553 nan 8.150 nan 0.000 0.442 187 A N 0.045 122.830 122.820 -0.057 0.000 1.892 187 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 187 A C 1.920 179.484 177.584 -0.034 0.000 1.188 187 A CA 1.968 53.978 52.037 -0.044 0.000 0.631 187 A CB -0.665 18.308 19.000 -0.046 0.000 0.822 187 A HN 0.655 nan 8.150 nan 0.000 0.447 188 E N -0.708 119.471 120.200 -0.034 0.000 2.077 188 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 188 E C 2.014 178.602 176.600 -0.020 0.000 0.989 188 E CA 1.296 57.681 56.400 -0.025 0.000 0.800 188 E CB -0.254 29.432 29.700 -0.024 0.000 0.746 188 E HN 0.412 nan 8.360 nan 0.000 0.452 189 V N 0.995 120.896 119.914 -0.021 0.000 2.358 189 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 189 V C 2.279 178.364 176.094 -0.014 0.000 1.047 189 V CA 2.068 64.359 62.300 -0.014 0.000 1.035 189 V CB -0.641 31.175 31.823 -0.012 0.000 0.658 189 V HN 0.335 nan 8.190 nan 0.000 0.452 190 T N -0.170 114.373 114.554 -0.019 0.000 2.720 190 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 190 T C 2.025 176.716 174.700 -0.015 0.000 1.037 190 T CA 1.975 64.065 62.100 -0.017 0.000 1.144 190 T CB -0.290 68.565 68.868 -0.021 0.000 0.864 190 T HN 0.434 nan 8.240 nan 0.000 0.444 191 R N 0.833 121.324 120.500 -0.016 0.000 2.092 191 R HA -0.086 4.253 4.340 -0.000 0.000 0.231 191 R C 2.122 178.416 176.300 -0.010 0.000 1.119 191 R CA 1.239 57.331 56.100 -0.013 0.000 0.970 191 R CB -0.000 30.291 30.300 -0.014 0.000 0.864 191 R HN 0.246 nan 8.270 nan 0.000 0.440 192 E N 0.285 120.479 120.200 -0.010 0.000 2.216 192 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 192 E C 0.213 176.810 176.600 -0.006 0.000 0.988 192 E CA 0.304 56.699 56.400 -0.007 0.000 0.834 192 E CB -0.009 29.688 29.700 -0.006 0.000 0.772 192 E HN 0.153 nan 8.360 nan 0.000 0.479 193 L N 0.615 121.834 121.223 -0.007 0.000 2.418 193 L HA 0.066 4.406 4.340 -0.000 0.000 0.265 193 L C 1.521 178.387 176.870 -0.007 0.000 1.143 193 L CA 0.405 55.241 54.840 -0.006 0.000 0.809 193 L CB 1.262 43.317 42.059 -0.007 0.000 1.124 193 L HN -0.122 nan 8.230 nan 0.000 0.456 194 S N 2.019 117.715 115.700 -0.006 0.000 2.492 194 S HA 0.195 4.664 4.470 -0.000 0.000 0.218 194 S C 0.633 175.229 174.600 -0.007 0.000 1.016 194 S CA -0.368 57.828 58.200 -0.007 0.000 0.916 194 S CB -0.199 62.998 63.200 -0.006 0.000 0.791 194 S HN 0.418 nan 8.310 nan 0.000 0.513 195 I N 0.328 120.893 120.570 -0.007 0.000 2.764 195 I HA 0.551 4.721 4.170 -0.000 0.000 0.294 195 I C -2.767 173.345 176.117 -0.009 0.000 1.045 195 I CA -2.761 58.534 61.300 -0.008 0.000 1.340 195 I CB 0.264 38.258 38.000 -0.008 0.000 1.436 195 I HN -0.101 nan 8.210 nan 0.000 0.567 196 P HA 0.126 nan 4.420 nan 0.000 0.271 196 P C -0.584 176.709 177.300 -0.011 0.000 1.216 196 P CA -0.055 63.040 63.100 -0.009 0.000 0.771 196 P CB 0.593 32.288 31.700 -0.007 0.000 0.864 197 T N 0.574 115.120 114.554 -0.013 0.000 2.895 197 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 197 T C -0.156 174.534 174.700 -0.016 0.000 1.014 197 T CA -0.745 61.345 62.100 -0.016 0.000 1.037 197 T CB 0.610 69.468 68.868 -0.017 0.000 1.006 197 T HN 0.105 nan 8.240 nan 0.000 0.468 198 I N 2.347 122.904 120.570 -0.022 0.000 2.439 198 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 198 I C 0.811 176.914 176.117 -0.024 0.000 1.021 198 I CA -0.533 60.757 61.300 -0.015 0.000 1.091 198 I CB 1.022 39.011 38.000 -0.018 0.000 1.242 198 I HN 1.012 nan 8.210 nan 0.000 0.439 199 G N 6.137 114.935 108.800 -0.004 0.000 2.425 199 G HA2 0.687 4.646 3.960 -0.000 0.000 0.302 199 G HA3 0.687 4.646 3.960 -0.000 0.000 0.302 199 G C -0.877 174.034 174.900 0.019 0.000 1.159 199 G CA -0.427 44.668 45.100 -0.009 0.000 0.865 199 G HN 0.596 nan 8.290 nan 0.000 0.515 200 I N 0.597 121.153 120.570 -0.023 0.000 2.529 200 I HA 0.492 4.662 4.170 -0.000 0.000 0.284 200 I C 0.693 176.685 176.117 -0.209 0.000 1.088 200 I CA 0.131 61.410 61.300 -0.035 0.000 1.062 200 I CB 1.133 39.106 38.000 -0.044 0.000 1.218 200 I HN 1.098 nan 8.210 nan 0.000 0.442 201 G N 4.970 113.674 108.800 -0.160 0.000 2.249 201 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 201 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 201 G C 0.452 175.394 174.900 0.070 0.000 1.036 201 G CA 0.469 45.506 45.100 -0.104 0.000 0.824 201 G HN 1.286 nan 8.290 nan 0.000 0.504 202 A N -0.659 122.171 122.820 0.018 0.000 2.589 202 A HA 0.749 5.069 4.320 -0.000 0.000 0.283 202 A C 1.832 179.380 177.584 -0.060 0.000 1.187 202 A CA 1.252 53.273 52.037 -0.026 0.000 0.957 202 A CB -0.084 18.894 19.000 -0.036 0.000 1.175 202 A HN 2.537 nan 8.150 nan 0.000 0.532 203 G N -1.018 107.762 108.800 -0.033 0.000 2.750 203 G HA2 0.146 4.106 3.960 -0.000 0.000 0.228 203 G HA3 0.146 4.106 3.960 -0.000 0.000 0.228 203 G C 0.896 175.748 174.900 -0.080 0.000 1.367 203 G CA -0.200 44.863 45.100 -0.061 0.000 0.871 203 G HN 1.512 nan 8.290 nan 0.000 0.560 204 A N -1.047 121.725 122.820 -0.080 0.000 2.238 204 A HA 0.420 4.740 4.320 -0.000 0.000 0.210 204 A C 1.213 178.765 177.584 -0.052 0.000 1.179 204 A CA 1.459 53.451 52.037 -0.076 0.000 0.827 204 A CB 0.011 18.972 19.000 -0.066 0.000 0.856 204 A HN 0.529 nan 8.150 nan 0.000 0.488 205 E N 0.427 120.596 120.200 -0.051 0.000 2.325 205 E HA 0.253 4.603 4.350 -0.000 0.000 0.295 205 E C -0.777 175.800 176.600 -0.037 0.000 1.461 205 E CA 0.035 56.410 56.400 -0.042 0.000 1.698 205 E CB -0.607 29.067 29.700 -0.044 0.000 1.496 205 E HN 0.421 nan 8.360 nan 0.000 0.474 206 C N -0.697 118.584 119.300 -0.033 0.000 2.971 206 C HA 0.292 4.752 4.460 -0.000 0.000 0.310 206 C C 1.858 176.835 174.990 -0.020 0.000 1.285 206 C CA -0.559 58.443 59.018 -0.026 0.000 1.593 206 C CB 1.963 29.689 27.740 -0.024 0.000 2.076 206 C HN 0.412 nan 8.230 nan 0.000 0.472 207 S N 0.293 115.984 115.700 -0.016 0.000 2.555 207 S HA 0.300 4.770 4.470 -0.000 0.000 0.230 207 S C 0.692 175.285 174.600 -0.011 0.000 0.978 207 S CA 0.889 59.081 58.200 -0.013 0.000 0.934 207 S CB -0.122 63.072 63.200 -0.011 0.000 0.766 207 S HN 1.143 nan 8.310 nan 0.000 0.533 208 G N -0.081 108.715 108.800 -0.007 0.000 2.428 208 G HA2 0.518 4.478 3.960 -0.000 0.000 0.304 208 G HA3 0.518 4.478 3.960 -0.000 0.000 0.304 208 G C -2.370 172.546 174.900 0.026 0.000 1.303 208 G CA -0.734 44.368 45.100 0.003 0.000 0.825 208 G HN -0.053 nan 8.290 nan 0.000 0.484 209 Q N -0.984 118.856 119.800 0.067 0.000 2.379 209 Q HA 0.689 5.029 4.340 -0.000 0.000 0.278 209 Q C -1.326 174.805 176.000 0.219 0.000 1.068 209 Q CA -0.804 55.092 55.803 0.155 0.000 0.816 209 Q CB 2.629 31.514 28.738 0.244 0.000 1.387 209 Q HN 0.925 nan 8.270 nan 0.000 0.413 210 V N 2.584 122.625 119.914 0.212 0.000 2.823 210 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 210 V C -1.449 174.771 176.094 0.210 0.000 1.072 210 V CA -0.582 61.824 62.300 0.177 0.000 0.937 210 V CB 1.999 33.860 31.823 0.064 0.000 1.013 210 V HN 0.677 nan 8.190 nan 0.000 0.430 211 L N 4.936 126.215 121.223 0.094 0.000 2.393 211 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 211 L C -0.780 176.090 176.870 -0.000 0.000 1.002 211 L CA -1.116 53.772 54.840 0.081 0.000 0.818 211 L CB 2.443 44.467 42.059 -0.057 0.000 1.369 211 L HN 0.393 nan 8.230 nan 0.000 0.412 212 V N 2.833 122.800 119.914 0.087 0.000 2.479 212 V HA -0.055 4.064 4.120 -0.000 0.000 0.281 212 V C 1.173 177.264 176.094 -0.004 0.000 1.031 212 V CA -0.044 62.310 62.300 0.090 0.000 1.038 212 V CB 1.131 33.062 31.823 0.180 0.000 0.981 212 V HN 0.623 nan 8.190 nan 0.000 0.478 213 L N 5.341 126.518 121.223 -0.077 0.000 2.010 213 L HA -0.236 4.104 4.340 -0.000 0.000 0.219 213 L C 2.179 178.891 176.870 -0.263 0.000 1.077 213 L CA 2.396 57.092 54.840 -0.241 0.000 0.773 213 L CB -0.764 41.078 42.059 -0.362 0.000 0.892 213 L HN 0.843 nan 8.230 nan 0.000 0.436 214 H N -0.808 118.162 119.070 -0.167 0.000 2.456 214 H HA -0.106 4.450 4.556 -0.000 0.000 0.296 214 H C 1.882 177.043 175.328 -0.279 0.000 1.079 214 H CA 1.395 57.319 56.048 -0.207 0.000 1.322 214 H CB -0.256 29.422 29.762 -0.140 0.000 1.388 214 H HN 0.468 nan 8.280 nan 0.000 0.538 215 D N 0.232 120.595 120.400 -0.062 0.000 2.120 215 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 215 D C 2.104 178.305 176.300 -0.165 0.000 0.972 215 D CA 1.231 55.190 54.000 -0.068 0.000 0.837 215 D CB -0.232 40.685 40.800 0.195 0.000 0.989 215 D HN 0.466 nan 8.370 nan 0.000 0.469 216 M N -0.740 118.789 119.600 -0.119 0.000 2.549 216 M HA 0.010 4.489 4.480 -0.000 0.000 0.260 216 M C 1.165 177.395 176.300 -0.115 0.000 1.076 216 M CA 1.246 56.492 55.300 -0.089 0.000 1.090 216 M CB -0.198 32.300 32.600 -0.169 0.000 1.418 216 M HN -0.159 nan 8.290 nan 0.000 0.486 217 L N 0.842 121.930 121.223 -0.225 0.000 2.607 217 L HA 0.465 4.805 4.340 -0.000 0.000 0.228 217 L C 1.393 178.103 176.870 -0.267 0.000 1.123 217 L CA 0.673 55.394 54.840 -0.199 0.000 0.890 217 L CB -0.678 41.247 42.059 -0.223 0.000 1.103 217 L HN 0.692 nan 8.230 nan 0.000 0.468 218 G N -0.456 108.045 108.800 -0.499 0.000 2.198 218 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 218 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 218 G C 0.770 175.227 174.900 -0.737 0.000 1.025 218 G CA 0.397 45.027 45.100 -0.784 0.000 0.769 218 G HN 0.184 nan 8.290 nan 0.000 0.507 219 V N 0.552 120.079 119.914 -0.646 0.000 3.577 219 V HA 0.273 4.393 4.120 -0.000 0.000 0.294 219 V C 1.169 177.168 176.094 -0.159 0.000 1.317 219 V CA 0.525 62.658 62.300 -0.277 0.000 1.169 219 V CB -1.243 30.518 31.823 -0.102 0.000 1.011 219 V HN 0.515 nan 8.190 nan 0.000 0.426 220 F N 1.319 121.283 119.950 0.023 0.000 2.418 220 F HA 0.720 5.247 4.527 -0.000 0.000 0.341 220 F C -1.652 174.148 175.800 -0.000 0.000 1.120 220 F CA -4.333 53.670 58.000 0.005 0.000 1.232 220 F CB -1.210 37.785 39.000 -0.009 0.000 1.175 220 F HN -0.062 nan 8.300 nan 0.000 0.569 221 P HA 0.677 nan 4.420 nan 0.000 0.292 221 P C 0.092 177.435 177.300 0.072 0.000 1.283 221 P CA -0.017 63.173 63.100 0.151 0.000 0.835 221 P CB 1.651 33.399 31.700 0.080 0.000 1.017 222 G N -0.127 108.673 108.800 0.000 0.000 2.384 222 G HA2 0.240 4.200 3.960 -0.000 0.000 0.200 222 G HA3 0.240 4.200 3.960 -0.000 0.000 0.200 222 G C -0.407 174.359 174.900 -0.224 0.000 1.205 222 G CA -0.215 44.830 45.100 -0.092 0.000 1.116 222 G HN 0.702 nan 8.290 nan 0.000 0.547 223 K N 0.589 120.834 120.400 -0.258 0.000 2.339 223 K HA 0.701 5.021 4.320 -0.000 0.000 0.286 223 K C 0.803 177.018 176.600 -0.641 0.000 1.050 223 K CA 0.603 56.692 56.287 -0.329 0.000 0.956 223 K CB 0.435 32.804 32.500 -0.217 0.000 0.990 223 K HN 0.817 nan 8.250 nan 0.000 0.475 224 R N 2.738 122.777 120.500 -0.768 0.000 2.537 224 R HA 0.020 4.360 4.340 -0.000 0.000 0.281 224 R C -2.054 173.940 176.300 -0.509 0.000 0.988 224 R CA -1.091 54.465 56.100 -0.907 0.000 1.077 224 R CB 0.126 30.194 30.300 -0.386 0.000 0.932 224 R HN 0.509 nan 8.270 nan 0.000 0.409 225 P HA 0.007 nan 4.420 nan 0.000 0.269 225 P C -0.021 177.020 177.300 -0.433 0.000 1.209 225 P CA -0.060 62.741 63.100 -0.500 0.000 0.776 225 P CB 0.549 31.745 31.700 -0.841 0.000 0.876 226 R N 2.118 122.460 120.500 -0.263 0.000 2.120 226 R HA -0.133 4.206 4.340 -0.000 0.000 0.234 226 R C 1.553 177.930 176.300 0.128 0.000 1.123 226 R CA 1.476 57.552 56.100 -0.040 0.000 0.975 226 R CB -0.503 29.813 30.300 0.026 0.000 0.866 226 R HN 0.578 nan 8.270 nan 0.000 0.446 227 F N -1.464 118.608 119.950 0.203 0.000 2.811 227 F HA 0.286 4.813 4.527 -0.000 0.000 0.301 227 F C -0.030 175.969 175.800 0.333 0.000 1.151 227 F CA -0.591 57.569 58.000 0.267 0.000 1.412 227 F CB -0.053 39.071 39.000 0.207 0.000 1.113 227 F HN -0.319 nan 8.300 nan 0.000 0.579 228 V N 1.935 121.850 119.914 0.003 0.000 2.483 228 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 228 V C -0.237 175.915 176.094 0.098 0.000 1.035 228 V CA -1.153 61.206 62.300 0.097 0.000 0.896 228 V CB 1.783 33.588 31.823 -0.030 0.000 0.986 228 V HN 0.248 nan 8.190 nan 0.000 0.447 229 K N 2.835 123.194 120.400 -0.068 0.000 2.182 229 K HA 0.339 4.659 4.320 -0.000 0.000 0.262 229 K C -0.638 175.839 176.600 -0.204 0.000 0.957 229 K CA -0.654 55.500 56.287 -0.222 0.000 0.842 229 K CB 1.305 33.427 32.500 -0.629 0.000 1.099 229 K HN 0.673 nan 8.250 nan 0.000 0.438 230 D N 4.615 124.955 120.400 -0.100 0.000 2.383 230 D HA 0.026 4.665 4.640 -0.000 0.000 0.245 230 D C -0.035 176.163 176.300 -0.171 0.000 1.263 230 D CA -0.130 53.838 54.000 -0.054 0.000 0.936 230 D CB -0.042 40.787 40.800 0.048 0.000 1.053 230 D HN 0.489 nan 8.370 nan 0.000 0.507 231 F N 2.330 122.223 119.950 -0.096 0.000 2.748 231 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 231 F C 2.062 177.826 175.800 -0.061 0.000 1.154 231 F CA 0.063 58.014 58.000 -0.081 0.000 1.446 231 F CB 0.078 39.017 39.000 -0.102 0.000 1.112 231 F HN 0.381 nan 8.300 nan 0.000 0.584 232 M N -0.614 119.024 119.600 0.063 0.000 2.236 232 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 232 M C 0.793 177.106 176.300 0.021 0.000 1.070 232 M CA 1.055 56.374 55.300 0.032 0.000 1.137 232 M CB -0.739 31.856 32.600 -0.008 0.000 1.378 232 M HN -0.141 nan 8.290 nan 0.000 0.426 233 Q N 1.158 120.959 119.800 0.002 0.000 2.339 233 Q HA 0.134 4.474 4.340 -0.000 0.000 0.308 233 Q C 0.831 176.835 176.000 0.007 0.000 1.097 233 Q CA 0.963 56.767 55.803 0.001 0.000 1.007 233 Q CB -0.889 27.845 28.738 -0.007 0.000 1.051 233 Q HN 0.705 nan 8.270 nan 0.000 0.381 234 G N 3.279 112.087 108.800 0.013 0.000 2.305 234 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.287 234 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.287 234 G C 0.020 174.934 174.900 0.023 0.000 1.036 234 G CA 0.150 45.260 45.100 0.017 0.000 0.887 234 G HN 0.500 nan 8.290 nan 0.000 0.505 235 Q N -0.972 118.846 119.800 0.029 0.000 2.215 235 Q HA 0.437 4.777 4.340 -0.000 0.000 0.256 235 Q C -1.140 174.881 176.000 0.034 0.000 0.972 235 Q CA -1.555 54.269 55.803 0.035 0.000 0.889 235 Q CB 1.754 30.517 28.738 0.042 0.000 1.281 235 Q HN 0.266 nan 8.270 nan 0.000 0.456 236 P HA -0.002 nan 4.420 nan 0.000 0.240 236 P C -0.136 177.193 177.300 0.048 0.000 1.190 236 P CA 0.539 63.663 63.100 0.040 0.000 0.781 236 P CB 0.634 32.360 31.700 0.044 0.000 0.931 237 S N -2.008 113.728 115.700 0.060 0.000 2.588 237 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 237 S C 0.709 175.356 174.600 0.078 0.000 1.157 237 S CA -0.799 57.447 58.200 0.076 0.000 0.824 237 S CB 0.446 63.716 63.200 0.115 0.000 1.126 237 S HN -0.183 nan 8.310 nan 0.000 0.464 238 I N 0.650 121.270 120.570 0.083 0.000 2.226 238 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 238 I C 2.239 178.418 176.117 0.104 0.000 1.100 238 I CA 1.639 62.992 61.300 0.088 0.000 1.374 238 I CB -0.407 37.655 38.000 0.103 0.000 1.057 238 I HN 0.737 nan 8.210 nan 0.000 0.413 239 F N 2.047 121.994 119.950 -0.005 0.000 2.120 239 F HA -0.295 4.232 4.527 -0.000 0.000 0.300 239 F C 2.428 178.227 175.800 -0.001 0.000 1.095 239 F CA 1.642 59.636 58.000 -0.009 0.000 1.249 239 F CB -0.375 38.612 39.000 -0.021 0.000 0.995 239 F HN 0.011 nan 8.300 nan 0.000 0.480 240 A N 0.265 123.023 122.820 -0.103 0.000 1.929 240 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 240 A C 2.412 179.913 177.584 -0.137 0.000 1.176 240 A CA 1.428 53.358 52.037 -0.178 0.000 0.628 240 A CB -1.509 17.491 19.000 0.001 0.000 0.816 240 A HN 0.523 nan 8.150 nan 0.000 0.444 241 A N -0.432 122.357 122.820 -0.052 0.000 1.908 241 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 241 A C 2.217 179.750 177.584 -0.085 0.000 1.181 241 A CA 1.951 53.990 52.037 0.004 0.000 0.627 241 A CB -0.847 18.175 19.000 0.038 0.000 0.818 241 A HN 0.385 nan 8.150 nan 0.000 0.445 242 V N -0.243 119.580 119.914 -0.152 0.000 2.379 242 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 242 V C 2.402 178.352 176.094 -0.240 0.000 1.044 242 V CA 1.936 64.126 62.300 -0.184 0.000 1.036 242 V CB -0.752 31.000 31.823 -0.118 0.000 0.664 242 V HN 0.585 nan 8.190 nan 0.000 0.453 243 E N 0.224 120.190 120.200 -0.390 0.000 2.118 243 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 243 E C 2.336 178.789 176.600 -0.246 0.000 0.992 243 E CA 1.355 57.528 56.400 -0.378 0.000 0.804 243 E CB -0.226 29.127 29.700 -0.579 0.000 0.741 243 E HN 0.587 nan 8.360 nan 0.000 0.458 244 A N 0.790 123.498 122.820 -0.187 0.000 1.902 244 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 244 A C 2.016 179.430 177.584 -0.282 0.000 1.181 244 A CA 1.529 53.514 52.037 -0.085 0.000 0.623 244 A CB -0.874 18.204 19.000 0.131 0.000 0.818 244 A HN 0.436 nan 8.150 nan 0.000 0.443 245 Y N 0.742 120.539 120.300 -0.837 0.000 2.114 245 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 245 Y C 2.334 177.892 175.900 -0.570 0.000 1.165 245 Y CA 2.179 59.504 58.100 -1.291 0.000 1.148 245 Y CB -0.475 37.244 38.460 -1.234 0.000 0.972 245 Y HN 0.065 nan 8.280 nan 0.000 0.504 246 V N 1.370 121.037 119.914 -0.412 0.000 2.295 246 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 246 V C 2.603 178.516 176.094 -0.300 0.000 1.049 246 V CA 2.316 64.402 62.300 -0.357 0.000 1.024 246 V CB -0.791 30.924 31.823 -0.180 0.000 0.648 246 V HN 0.415 nan 8.190 nan 0.000 0.447 247 R N 0.379 120.746 120.500 -0.221 0.000 2.096 247 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 247 R C 2.205 178.443 176.300 -0.102 0.000 1.127 247 R CA 1.689 57.708 56.100 -0.134 0.000 0.968 247 R CB -0.367 29.879 30.300 -0.090 0.000 0.861 247 R HN 0.480 nan 8.270 nan 0.000 0.440 248 A N 0.315 123.070 122.820 -0.109 0.000 1.969 248 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 248 A C 2.228 179.807 177.584 -0.008 0.000 1.169 248 A CA 1.200 53.252 52.037 0.024 0.000 0.635 248 A CB -0.301 18.843 19.000 0.239 0.000 0.810 248 A HN 0.218 nan 8.150 nan 0.000 0.445 249 V N -0.051 119.744 119.914 -0.198 0.000 2.358 249 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 249 V C 2.432 178.467 176.094 -0.098 0.000 1.047 249 V CA 2.336 64.534 62.300 -0.169 0.000 1.035 249 V CB -0.529 31.057 31.823 -0.395 0.000 0.658 249 V HN 0.533 nan 8.190 nan 0.000 0.452 250 K N 0.419 120.750 120.400 -0.115 0.000 2.167 250 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 250 K C 1.626 178.200 176.600 -0.043 0.000 1.052 250 K CA 1.390 57.632 56.287 -0.075 0.000 0.956 250 K CB -0.179 32.271 32.500 -0.084 0.000 0.735 250 K HN 0.679 nan 8.250 nan 0.000 0.451 251 D N -1.078 119.304 120.400 -0.031 0.000 2.340 251 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 251 D C 1.005 177.308 176.300 0.006 0.000 1.039 251 D CA 0.731 54.726 54.000 -0.008 0.000 0.866 251 D CB 0.304 41.103 40.800 -0.000 0.000 0.913 251 D HN 0.211 nan 8.370 nan 0.000 0.523 252 G N 0.055 108.859 108.800 0.008 0.000 2.159 252 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 252 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 252 G C 1.072 175.995 174.900 0.038 0.000 0.977 252 G CA 0.806 45.913 45.100 0.012 0.000 0.652 252 G HN 0.736 nan 8.290 nan 0.000 0.531 253 S N -1.368 114.378 115.700 0.076 0.000 2.548 253 S HA 0.531 5.001 4.470 -0.000 0.000 0.215 253 S C 0.516 175.245 174.600 0.215 0.000 0.976 253 S CA 0.150 58.419 58.200 0.115 0.000 0.908 253 S CB 0.241 63.513 63.200 0.119 0.000 0.781 253 S HN 0.893 nan 8.310 nan 0.000 0.519 254 F N 4.036 124.048 119.950 0.103 0.000 2.443 254 F HA 0.629 5.156 4.527 -0.000 0.000 0.335 254 F C -2.714 173.131 175.800 0.074 0.000 1.104 254 F CA -2.480 55.597 58.000 0.128 0.000 1.013 254 F CB 1.546 40.696 39.000 0.250 0.000 1.136 254 F HN -0.078 nan 8.300 nan 0.000 0.470 255 P HA 0.279 nan 4.420 nan 0.000 0.278 255 P C -0.443 176.716 177.300 -0.236 0.000 1.238 255 P CA -0.217 62.150 63.100 -1.222 0.000 0.794 255 P CB 1.209 32.378 31.700 -0.886 0.000 0.955 256 G N 2.249 111.148 108.800 0.164 0.000 2.547 256 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 256 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 256 G C -1.576 173.354 174.900 0.049 0.000 1.211 256 G CA -1.422 43.768 45.100 0.150 0.000 0.950 256 G HN 0.270 nan 8.290 nan 0.000 0.504 257 P HA -0.144 nan 4.420 nan 0.000 0.216 257 P C 1.385 178.661 177.300 -0.040 0.000 1.150 257 P CA 1.338 64.429 63.100 -0.015 0.000 0.837 257 P CB 0.143 31.832 31.700 -0.017 0.000 0.786 258 E N 0.069 120.184 120.200 -0.142 0.000 2.478 258 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 258 E C 0.680 177.144 176.600 -0.226 0.000 1.046 258 E CA 1.010 57.284 56.400 -0.210 0.000 0.870 258 E CB -1.113 28.414 29.700 -0.289 0.000 0.818 258 E HN 0.484 nan 8.360 nan 0.000 0.527 259 H N -0.370 118.740 119.070 0.068 0.000 2.652 259 H HA 0.302 4.858 4.556 -0.000 0.000 0.274 259 H C 0.070 175.484 175.328 0.142 0.000 1.021 259 H CA -0.065 56.048 56.048 0.108 0.000 1.187 259 H CB 0.868 30.664 29.762 0.057 0.000 1.505 259 H HN -0.006 nan 8.280 nan 0.000 0.530 260 S N 0.199 116.016 115.700 0.196 0.000 2.726 260 S HA 0.611 5.081 4.470 -0.000 0.000 0.308 260 S C -0.750 174.018 174.600 0.280 0.000 1.115 260 S CA -0.872 57.439 58.200 0.186 0.000 0.965 260 S CB 1.778 65.009 63.200 0.051 0.000 1.145 260 S HN 0.347 nan 8.310 nan 0.000 0.532 261 F N 0.000 119.970 119.950 0.034 0.000 2.286 261 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 261 F CA 0.000 58.016 58.000 0.027 0.000 1.383 261 F CB 0.000 39.024 39.000 0.041 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574