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 2arz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVEAAKNARE LLLKEYRAVL STHSKKWPGF PFGSVVPYCL DAEGRPLILI DATA SEQUENCE SRIAQHTHNL QADPRCSMLV GERGAEDIQA VGRLTLLAEA RQLAEEEVAA DATA SEQUENCE AAERYYRYFP ESADYHRVHD FDFWVLQPVQ WRFIGGFGAI HWLAAERVPL DATA SEQUENCE ANPFAGEAER GMVEHMNSDH AAAIAHYVEL AGLPAHAAAQ LAGIDTEGFH DATA SEQUENCE LRIGQGLHWL PFPAACGNPG AVRQALVQLA RAERWPTV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.519 174.600 -0.134 0.000 1.055 2 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 V N 2.891 122.747 119.914 -0.097 0.000 2.358 3 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 3 V C 2.441 178.444 176.094 -0.152 0.000 1.047 3 V CA 2.765 65.001 62.300 -0.106 0.000 1.035 3 V CB -0.657 31.127 31.823 -0.066 0.000 0.658 3 V HN 0.691 nan 8.190 nan 0.000 0.452 4 E N 0.919 121.028 120.200 -0.151 0.000 2.058 4 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 4 E C 2.120 178.552 176.600 -0.279 0.000 0.997 4 E CA 1.904 58.201 56.400 -0.172 0.000 0.801 4 E CB -0.490 29.133 29.700 -0.129 0.000 0.746 4 E HN 0.497 nan 8.360 nan 0.000 0.450 5 A N 1.019 123.616 122.820 -0.372 0.000 1.883 5 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 5 A C 2.522 179.736 177.584 -0.617 0.000 1.186 5 A CA 2.417 54.128 52.037 -0.543 0.000 0.624 5 A CB -1.298 17.269 19.000 -0.721 0.000 0.822 5 A HN 0.460 nan 8.150 nan 0.000 0.444 6 A N -0.863 121.708 122.820 -0.415 0.000 1.940 6 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 6 A C 2.167 179.487 177.584 -0.441 0.000 1.176 6 A CA 2.084 53.872 52.037 -0.413 0.000 0.631 6 A CB -0.389 18.442 19.000 -0.281 0.000 0.814 6 A HN 0.334 nan 8.150 nan 0.000 0.446 7 K N 0.350 120.538 120.400 -0.353 0.000 2.025 7 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 7 K C 1.695 178.080 176.600 -0.360 0.000 1.049 7 K CA 1.782 57.893 56.287 -0.294 0.000 0.933 7 K CB -0.697 31.687 32.500 -0.193 0.000 0.714 7 K HN 0.702 nan 8.250 nan 0.000 0.438 8 N N 0.068 118.497 118.700 -0.452 0.000 2.188 8 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 8 N C 1.763 176.860 175.510 -0.689 0.000 1.018 8 N CA 0.823 53.583 53.050 -0.482 0.000 0.858 8 N CB -0.044 38.175 38.487 -0.445 0.000 0.989 8 N HN 0.185 nan 8.380 nan 0.000 0.426 9 A N 1.833 124.022 122.820 -1.052 0.000 1.865 9 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 9 A C 2.110 179.412 177.584 -0.470 0.000 1.191 9 A CA 1.361 52.916 52.037 -0.803 0.000 0.623 9 A CB -0.658 17.881 19.000 -0.769 0.000 0.826 9 A HN 0.219 nan 8.150 nan 0.000 0.444 10 R N -0.277 119.928 120.500 -0.491 0.000 2.096 10 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 10 R C 2.061 178.130 176.300 -0.385 0.000 1.127 10 R CA 1.766 57.622 56.100 -0.407 0.000 0.968 10 R CB -0.306 29.772 30.300 -0.370 0.000 0.861 10 R HN 0.700 nan 8.270 nan 0.000 0.440 11 E N 0.137 120.106 120.200 -0.385 0.000 2.097 11 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 11 E C 1.877 178.293 176.600 -0.308 0.000 1.000 11 E CA 1.411 57.561 56.400 -0.416 0.000 0.804 11 E CB -0.102 29.456 29.700 -0.236 0.000 0.740 11 E HN 0.199 nan 8.360 nan 0.000 0.454 12 L N 0.593 121.715 121.223 -0.167 0.000 2.056 12 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 12 L C 2.101 178.965 176.870 -0.009 0.000 1.078 12 L CA 1.207 56.026 54.840 -0.036 0.000 0.749 12 L CB -0.433 41.672 42.059 0.077 0.000 0.901 12 L HN 0.138 nan 8.230 nan 0.000 0.433 13 L N -0.913 120.285 121.223 -0.042 0.000 2.046 13 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 13 L C 2.309 179.228 176.870 0.080 0.000 1.077 13 L CA 1.829 56.709 54.840 0.067 0.000 0.747 13 L CB -0.562 41.490 42.059 -0.011 0.000 0.896 13 L HN 0.274 nan 8.230 nan 0.000 0.432 14 L N -1.041 120.069 121.223 -0.189 0.000 2.056 14 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 14 L C 2.468 179.260 176.870 -0.129 0.000 1.078 14 L CA 1.276 55.912 54.840 -0.340 0.000 0.749 14 L CB -0.432 40.916 42.059 -1.185 0.000 0.901 14 L HN 0.189 nan 8.230 nan 0.000 0.433 15 K N -0.613 119.711 120.400 -0.127 0.000 2.217 15 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 15 K C 0.403 177.094 176.600 0.152 0.000 1.051 15 K CA 0.515 56.854 56.287 0.088 0.000 0.952 15 K CB 0.157 32.702 32.500 0.076 0.000 0.736 15 K HN 0.185 nan 8.250 nan 0.000 0.453 16 E N -0.138 120.138 120.200 0.126 0.000 2.250 16 E HA 0.077 4.427 4.350 -0.000 0.000 0.269 16 E C 0.036 176.617 176.600 -0.032 0.000 1.018 16 E CA -0.280 56.174 56.400 0.090 0.000 0.873 16 E CB 0.965 30.751 29.700 0.144 0.000 1.134 16 E HN 0.215 nan 8.360 nan 0.000 0.403 17 Y N -1.554 118.640 120.300 -0.177 0.000 2.666 17 Y HA 0.454 5.004 4.550 -0.000 0.000 0.260 17 Y C 0.141 175.947 175.900 -0.158 0.000 1.089 17 Y CA -0.590 57.272 58.100 -0.397 0.000 1.246 17 Y CB 0.795 39.172 38.460 -0.138 0.000 1.353 17 Y HN 0.125 nan 8.280 nan 0.000 0.558 18 R N 1.420 121.769 120.500 -0.251 0.000 2.621 18 R HA 0.866 5.206 4.340 -0.000 0.000 0.284 18 R C -1.300 175.085 176.300 0.142 0.000 0.998 18 R CA -0.712 55.377 56.100 -0.018 0.000 0.895 18 R CB 2.242 32.428 30.300 -0.191 0.000 1.195 18 R HN 0.277 nan 8.270 nan 0.000 0.450 19 A N 1.799 124.724 122.820 0.175 0.000 2.515 19 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 19 A C -1.094 176.503 177.584 0.022 0.000 1.094 19 A CA -0.662 51.424 52.037 0.082 0.000 0.718 19 A CB 1.896 20.884 19.000 -0.021 0.000 1.307 19 A HN 0.367 nan 8.150 nan 0.000 0.408 20 V N 1.808 121.717 119.914 -0.009 0.000 2.350 20 V HA 0.331 4.451 4.120 -0.000 0.000 0.276 20 V C -0.415 175.660 176.094 -0.031 0.000 1.028 20 V CA -0.300 61.993 62.300 -0.012 0.000 0.860 20 V CB 0.848 32.661 31.823 -0.016 0.000 0.990 20 V HN 0.724 nan 8.190 nan 0.000 0.453 21 L N 5.940 127.147 121.223 -0.025 0.000 2.281 21 L HA 0.505 4.845 4.340 -0.000 0.000 0.285 21 L C 0.341 177.202 176.870 -0.015 0.000 1.074 21 L CA 0.837 55.647 54.840 -0.050 0.000 0.817 21 L CB 1.312 43.317 42.059 -0.090 0.000 1.168 21 L HN 0.646 nan 8.230 nan 0.000 0.434 22 S N 2.932 118.612 115.700 -0.033 0.000 2.437 22 S HA 0.757 5.227 4.470 -0.000 0.000 0.305 22 S C -0.188 174.387 174.600 -0.041 0.000 1.109 22 S CA -0.589 57.602 58.200 -0.015 0.000 1.099 22 S CB 1.239 64.418 63.200 -0.034 0.000 1.004 22 S HN 0.793 nan 8.310 nan 0.000 0.475 23 T N -0.603 113.952 114.554 0.002 0.000 2.916 23 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 23 T C -0.655 174.031 174.700 -0.023 0.000 1.055 23 T CA -0.935 61.153 62.100 -0.020 0.000 1.009 23 T CB 0.578 69.464 68.868 0.029 0.000 1.118 23 T HN 0.588 nan 8.240 nan 0.000 0.497 24 H N 1.239 120.344 119.070 0.059 0.000 3.046 24 H HA 0.175 4.731 4.556 -0.000 0.000 0.303 24 H C 0.597 175.957 175.328 0.054 0.000 1.002 24 H CA 0.148 56.238 56.048 0.070 0.000 1.460 24 H CB 0.623 30.411 29.762 0.044 0.000 1.493 24 H HN 0.658 nan 8.280 nan 0.000 0.559 25 S N 2.866 118.673 115.700 0.177 0.000 2.510 25 S HA 0.021 4.491 4.470 -0.000 0.000 0.279 25 S C 1.297 175.916 174.600 0.031 0.000 1.284 25 S CA -0.595 57.601 58.200 -0.008 0.000 1.059 25 S CB 0.461 63.606 63.200 -0.092 0.000 0.901 25 S HN 0.614 nan 8.310 nan 0.000 0.491 26 K N 3.580 123.957 120.400 -0.037 0.000 2.076 26 K HA 0.048 4.367 4.320 -0.000 0.000 0.204 26 K C 1.981 178.551 176.600 -0.050 0.000 1.051 26 K CA 0.725 56.998 56.287 -0.023 0.000 0.949 26 K CB -0.043 32.443 32.500 -0.025 0.000 0.726 26 K HN 0.524 nan 8.250 nan 0.000 0.443 27 K N -0.256 120.089 120.400 -0.090 0.000 2.057 27 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 27 K C 0.361 176.875 176.600 -0.144 0.000 1.049 27 K CA 1.070 57.298 56.287 -0.099 0.000 0.931 27 K CB -0.004 32.479 32.500 -0.029 0.000 0.714 27 K HN 0.189 nan 8.250 nan 0.000 0.440 28 W N 2.705 123.970 121.300 -0.059 0.000 2.165 28 W HA 0.238 4.898 4.660 -0.000 0.000 0.288 28 W C -2.344 174.328 176.519 0.255 0.000 0.900 28 W CA -2.152 55.266 57.345 0.122 0.000 1.914 28 W CB 0.747 30.317 29.460 0.184 0.000 2.091 28 W HN -0.084 nan 8.180 nan 0.000 0.399 29 P HA 0.041 nan 4.420 nan 0.000 0.264 29 P C 1.046 178.511 177.300 0.275 0.000 1.183 29 P CA 1.653 64.885 63.100 0.220 0.000 0.763 29 P CB 1.047 32.806 31.700 0.097 0.000 0.807 30 G N 1.523 110.430 108.800 0.178 0.000 2.195 30 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 30 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 30 G C -0.265 174.503 174.900 -0.220 0.000 0.984 30 G CA -0.412 44.678 45.100 -0.016 0.000 0.633 30 G HN 0.440 nan 8.290 nan 0.000 0.525 31 F N 2.177 122.275 119.950 0.248 0.000 2.427 31 F HA 0.540 5.067 4.527 -0.001 0.000 0.348 31 F C -2.046 173.939 175.800 0.307 0.000 1.125 31 F CA -2.457 55.694 58.000 0.253 0.000 0.989 31 F CB 2.214 41.393 39.000 0.299 0.000 1.165 31 F HN -0.173 nan 8.300 nan 0.000 0.442 32 P HA 0.156 nan 4.420 nan 0.000 0.275 32 P C -0.934 176.566 177.300 0.335 0.000 1.227 32 P CA -0.093 63.135 63.100 0.214 0.000 0.781 32 P CB 0.581 32.300 31.700 0.031 0.000 0.906 33 F N 1.184 121.154 119.950 0.034 0.000 2.469 33 F HA 0.562 5.089 4.527 -0.001 0.000 0.332 33 F C 1.058 176.859 175.800 0.001 0.000 1.103 33 F CA -0.235 57.779 58.000 0.022 0.000 0.979 33 F CB 1.650 40.671 39.000 0.035 0.000 1.137 33 F HN 0.272 nan 8.300 nan 0.000 0.463 34 G N 1.192 110.034 108.800 0.070 0.000 2.367 34 G HA2 0.569 4.529 3.960 -0.000 0.000 0.314 34 G HA3 0.569 4.529 3.960 -0.000 0.000 0.314 34 G C -1.185 173.760 174.900 0.074 0.000 1.130 34 G CA -0.513 44.615 45.100 0.046 0.000 0.864 34 G HN 0.721 nan 8.290 nan 0.000 0.486 35 S N -0.400 115.355 115.700 0.093 0.000 2.564 35 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 35 S C -0.882 173.773 174.600 0.092 0.000 1.124 35 S CA -0.781 57.488 58.200 0.116 0.000 0.869 35 S CB 1.877 65.221 63.200 0.241 0.000 1.105 35 S HN 0.588 nan 8.310 nan 0.000 0.472 36 V N 2.267 122.227 119.914 0.077 0.000 2.432 36 V HA 0.595 4.715 4.120 -0.000 0.000 0.275 36 V C 0.073 176.215 176.094 0.080 0.000 1.043 36 V CA -0.473 61.860 62.300 0.055 0.000 0.925 36 V CB 0.756 32.598 31.823 0.031 0.000 0.985 36 V HN 0.957 nan 8.190 nan 0.000 0.466 37 V N 3.824 123.774 119.914 0.059 0.000 2.656 37 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 37 V C -2.774 173.372 176.094 0.087 0.000 1.051 37 V CA -2.791 59.542 62.300 0.055 0.000 0.893 37 V CB 1.781 33.598 31.823 -0.010 0.000 0.999 37 V HN 0.647 nan 8.190 nan 0.000 0.426 38 P HA 0.444 nan 4.420 nan 0.000 0.272 38 P C -1.432 175.953 177.300 0.142 0.000 1.223 38 P CA 0.162 63.228 63.100 -0.056 0.000 0.784 38 P CB 0.194 31.532 31.700 -0.602 0.000 0.923 39 Y N -0.222 120.175 120.300 0.162 0.000 2.581 39 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 39 Y C -0.949 175.126 175.900 0.291 0.000 1.108 39 Y CA -1.319 56.933 58.100 0.253 0.000 1.033 39 Y CB 0.346 38.892 38.460 0.144 0.000 1.318 39 Y HN 0.749 nan 8.280 nan 0.000 0.459 40 C N 1.787 121.223 119.300 0.226 0.000 3.119 40 C HA 0.884 5.344 4.460 -0.000 0.000 0.359 40 C C -0.991 174.029 174.990 0.050 0.000 1.486 40 C CA -1.232 57.656 59.018 -0.217 0.000 1.556 40 C CB 1.199 28.410 27.740 -0.882 0.000 2.063 40 C HN 1.049 nan 8.230 nan 0.000 0.454 41 L N 2.008 123.162 121.223 -0.116 0.000 2.331 41 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 41 L C 0.044 176.913 176.870 -0.001 0.000 1.022 41 L CA -0.238 54.621 54.840 0.033 0.000 0.812 41 L CB 1.454 43.551 42.059 0.064 0.000 1.257 41 L HN 0.903 nan 8.230 nan 0.000 0.435 42 D N 1.452 121.878 120.400 0.044 0.000 2.478 42 D HA 0.198 4.838 4.640 -0.000 0.000 0.274 42 D C 0.954 177.278 176.300 0.040 0.000 1.234 42 D CA -0.186 53.831 54.000 0.029 0.000 1.069 42 D CB 0.721 41.537 40.800 0.026 0.000 1.113 42 D HN 0.493 nan 8.370 nan 0.000 0.571 43 A N -0.699 122.141 122.820 0.032 0.000 2.019 43 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 43 A C 1.651 179.252 177.584 0.029 0.000 1.164 43 A CA 1.179 53.237 52.037 0.036 0.000 0.644 43 A CB -0.618 18.396 19.000 0.024 0.000 0.805 43 A HN 0.585 nan 8.150 nan 0.000 0.449 44 E N -1.280 118.939 120.200 0.032 0.000 2.479 44 E HA 0.215 4.564 4.350 -0.000 0.000 0.193 44 E C 1.057 177.685 176.600 0.047 0.000 1.049 44 E CA 0.541 56.961 56.400 0.034 0.000 0.870 44 E CB -0.066 29.656 29.700 0.037 0.000 0.944 44 E HN 0.793 nan 8.360 nan 0.000 0.492 45 G N 2.399 111.231 108.800 0.054 0.000 2.136 45 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 45 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 45 G C 0.119 175.077 174.900 0.097 0.000 0.989 45 G CA 0.044 45.180 45.100 0.059 0.000 0.682 45 G HN 0.189 nan 8.290 nan 0.000 0.522 46 R N 0.231 120.794 120.500 0.105 0.000 2.536 46 R HA 0.508 4.848 4.340 -0.000 0.000 0.279 46 R C -2.653 173.721 176.300 0.123 0.000 1.001 46 R CA -2.056 54.124 56.100 0.132 0.000 1.027 46 R CB 0.882 31.244 30.300 0.103 0.000 1.096 46 R HN 0.043 nan 8.270 nan 0.000 0.502 47 P HA -0.009 nan 4.420 nan 0.000 0.267 47 P C -1.145 176.238 177.300 0.139 0.000 1.205 47 P CA -0.092 63.070 63.100 0.103 0.000 0.765 47 P CB 0.512 32.159 31.700 -0.088 0.000 0.828 48 L N 6.056 127.414 121.223 0.225 0.000 2.333 48 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 48 L C -0.567 176.512 176.870 0.348 0.000 1.004 48 L CA -0.614 54.375 54.840 0.249 0.000 0.820 48 L CB 0.698 42.890 42.059 0.222 0.000 1.247 48 L HN 0.316 nan 8.230 nan 0.000 0.416 49 I N 2.054 122.779 120.570 0.257 0.000 3.002 49 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 49 I C -1.745 174.358 176.117 -0.024 0.000 1.087 49 I CA -1.199 60.201 61.300 0.167 0.000 1.017 49 I CB 2.273 40.312 38.000 0.065 0.000 1.226 49 I HN 0.602 nan 8.210 nan 0.000 0.443 50 L N 5.785 126.878 121.223 -0.216 0.000 2.406 50 L HA 0.671 5.010 4.340 -0.000 0.000 0.270 50 L C -1.017 175.874 176.870 0.034 0.000 0.982 50 L CA -0.339 54.260 54.840 -0.403 0.000 0.843 50 L CB 1.372 42.792 42.059 -1.065 0.000 1.225 50 L HN 0.697 nan 8.230 nan 0.000 0.412 51 I N 0.912 121.561 120.570 0.132 0.000 2.608 51 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 51 I C -0.259 175.828 176.117 -0.050 0.000 1.049 51 I CA -0.753 60.619 61.300 0.120 0.000 1.063 51 I CB 2.174 40.056 38.000 -0.196 0.000 1.248 51 I HN 0.556 nan 8.210 nan 0.000 0.424 52 S N 3.611 119.053 115.700 -0.430 0.000 2.549 52 S HA 0.268 4.738 4.470 -0.000 0.000 0.279 52 S C 1.135 175.509 174.600 -0.377 0.000 1.321 52 S CA -0.242 57.431 58.200 -0.879 0.000 1.054 52 S CB 0.783 63.387 63.200 -0.994 0.000 0.899 52 S HN 0.803 nan 8.310 nan 0.000 0.497 53 R N 2.340 122.683 120.500 -0.262 0.000 2.170 53 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 53 R C 1.687 177.886 176.300 -0.168 0.000 1.145 53 R CA 2.052 58.089 56.100 -0.105 0.000 0.984 53 R CB -0.505 29.788 30.300 -0.012 0.000 0.869 53 R HN 0.882 nan 8.270 nan 0.000 0.455 54 I N -3.307 117.123 120.570 -0.233 0.000 3.860 54 I HA 0.275 4.445 4.170 -0.000 0.000 0.319 54 I C 0.571 176.461 176.117 -0.378 0.000 1.279 54 I CA -0.279 60.891 61.300 -0.217 0.000 1.220 54 I CB 0.277 38.225 38.000 -0.087 0.000 1.027 54 I HN -0.183 nan 8.210 nan 0.000 0.428 55 A N 1.312 123.885 122.820 -0.412 0.000 2.462 55 A HA 0.117 4.437 4.320 -0.000 0.000 0.243 55 A C 1.285 178.568 177.584 -0.501 0.000 1.076 55 A CA -0.038 51.754 52.037 -0.408 0.000 0.773 55 A CB 0.550 19.320 19.000 -0.382 0.000 1.010 55 A HN 0.457 nan 8.150 nan 0.000 0.493 56 Q N 1.032 120.610 119.800 -0.369 0.000 2.096 56 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 56 Q C 1.765 177.669 176.000 -0.160 0.000 0.982 56 Q CA 2.847 58.518 55.803 -0.220 0.000 0.850 56 Q CB -0.539 28.112 28.738 -0.145 0.000 0.901 56 Q HN 1.018 nan 8.270 nan 0.000 0.422 57 H N -2.993 115.979 119.070 -0.163 0.000 2.456 57 H HA -0.004 4.552 4.556 -0.000 0.000 0.296 57 H C 1.395 176.562 175.328 -0.267 0.000 1.079 57 H CA 1.181 57.128 56.048 -0.168 0.000 1.322 57 H CB -0.164 29.513 29.762 -0.142 0.000 1.388 57 H HN 0.153 nan 8.280 nan 0.000 0.538 58 T N 0.738 115.282 114.554 -0.016 0.000 2.737 58 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 58 T C 1.598 176.226 174.700 -0.119 0.000 1.038 58 T CA 1.579 63.532 62.100 -0.244 0.000 1.144 58 T CB -0.482 68.246 68.868 -0.233 0.000 0.866 58 T HN 0.657 nan 8.240 nan 0.000 0.434 59 H N 1.108 120.155 119.070 -0.040 0.000 2.387 59 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 59 H C 2.417 177.733 175.328 -0.019 0.000 1.099 59 H CA 0.939 56.976 56.048 -0.018 0.000 1.315 59 H CB -0.002 29.740 29.762 -0.034 0.000 1.380 59 H HN 0.188 nan 8.280 nan 0.000 0.513 60 N N 0.711 119.458 118.700 0.078 0.000 2.084 60 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 60 N C 1.912 177.446 175.510 0.040 0.000 1.030 60 N CA 0.874 53.953 53.050 0.049 0.000 0.849 60 N CB -0.367 38.139 38.487 0.032 0.000 1.012 60 N HN 0.306 nan 8.380 nan 0.000 0.423 61 L N 0.949 122.144 121.223 -0.047 0.000 2.141 61 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 61 L C 2.293 179.224 176.870 0.102 0.000 1.094 61 L CA 0.974 55.775 54.840 -0.066 0.000 0.763 61 L CB -0.370 41.444 42.059 -0.408 0.000 0.908 61 L HN 0.219 nan 8.230 nan 0.000 0.437 62 Q N -0.268 119.620 119.800 0.147 0.000 2.084 62 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 62 Q C 2.391 178.476 176.000 0.142 0.000 0.978 62 Q CA 1.765 57.713 55.803 0.242 0.000 0.844 62 Q CB -0.224 28.663 28.738 0.248 0.000 0.898 62 Q HN 0.574 nan 8.270 nan 0.000 0.426 63 A N 0.125 123.003 122.820 0.096 0.000 1.970 63 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 63 A C 0.564 178.168 177.584 0.033 0.000 1.170 63 A CA 0.813 52.880 52.037 0.052 0.000 0.645 63 A CB 0.451 19.469 19.000 0.031 0.000 0.816 63 A HN 0.224 nan 8.150 nan 0.000 0.447 64 D N -2.007 118.426 120.400 0.054 0.000 2.613 64 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 64 D C -2.688 173.676 176.300 0.105 0.000 1.365 64 D CA -1.284 52.738 54.000 0.037 0.000 0.976 64 D CB 1.777 42.530 40.800 -0.077 0.000 1.415 64 D HN -0.056 nan 8.370 nan 0.000 0.589 65 P HA 0.065 nan 4.420 nan 0.000 0.245 65 P C 0.059 177.423 177.300 0.108 0.000 1.212 65 P CA -0.004 63.178 63.100 0.136 0.000 0.774 65 P CB 0.310 32.113 31.700 0.171 0.000 0.999 66 R N 0.511 121.088 120.500 0.129 0.000 2.298 66 R HA 0.365 4.705 4.340 -0.000 0.000 0.310 66 R C 0.446 176.812 176.300 0.109 0.000 1.068 66 R CA -0.122 56.052 56.100 0.123 0.000 0.957 66 R CB 0.152 30.549 30.300 0.161 0.000 1.003 66 R HN 0.280 nan 8.270 nan 0.000 0.454 67 C N -0.831 118.477 119.300 0.014 0.000 3.332 67 C HA 0.745 5.205 4.460 -0.000 0.000 0.329 67 C C -0.458 174.486 174.990 -0.076 0.000 1.434 67 C CA -1.042 57.947 59.018 -0.047 0.000 1.314 67 C CB 1.775 29.483 27.740 -0.055 0.000 1.664 67 C HN 0.709 nan 8.230 nan 0.000 0.457 68 S N 0.694 116.340 115.700 -0.090 0.000 2.513 68 S HA 0.785 5.255 4.470 -0.000 0.000 0.299 68 S C -0.980 173.557 174.600 -0.104 0.000 1.087 68 S CA -0.433 57.711 58.200 -0.094 0.000 1.012 68 S CB 1.329 64.486 63.200 -0.072 0.000 1.044 68 S HN 1.066 nan 8.310 nan 0.000 0.485 69 M N 5.121 124.646 119.600 -0.124 0.000 2.197 69 M HA 0.578 5.058 4.480 -0.000 0.000 0.301 69 M C -2.008 174.237 176.300 -0.092 0.000 0.987 69 M CA -0.926 54.299 55.300 -0.125 0.000 0.921 69 M CB 1.412 33.903 32.600 -0.182 0.000 1.569 69 M HN 0.693 nan 8.290 nan 0.000 0.431 70 L N 7.431 128.615 121.223 -0.065 0.000 2.296 70 L HA 0.797 5.137 4.340 -0.000 0.000 0.286 70 L C -1.349 175.511 176.870 -0.017 0.000 1.023 70 L CA -0.511 54.307 54.840 -0.036 0.000 0.812 70 L CB 1.694 43.733 42.059 -0.035 0.000 1.223 70 L HN 0.569 nan 8.230 nan 0.000 0.421 71 V N 2.355 122.276 119.914 0.012 0.000 2.680 71 V HA 1.096 5.216 4.120 -0.000 0.000 0.309 71 V C -0.281 175.840 176.094 0.044 0.000 1.052 71 V CA 0.267 62.594 62.300 0.045 0.000 0.908 71 V CB 1.305 33.182 31.823 0.089 0.000 1.001 71 V HN 1.022 nan 8.190 nan 0.000 0.431 72 G N 2.719 111.540 108.800 0.035 0.000 2.720 72 G HA2 0.500 4.460 3.960 -0.000 0.000 0.295 72 G HA3 0.500 4.460 3.960 -0.000 0.000 0.295 72 G C -1.050 173.861 174.900 0.020 0.000 1.437 72 G CA -0.841 44.272 45.100 0.022 0.000 0.886 72 G HN 0.916 nan 8.290 nan 0.000 0.509 73 E N 1.671 121.886 120.200 0.025 0.000 2.608 73 E HA -0.036 4.314 4.350 -0.000 0.000 0.259 73 E C 0.467 177.075 176.600 0.013 0.000 0.951 73 E CA 0.300 56.716 56.400 0.027 0.000 0.945 73 E CB 0.791 30.510 29.700 0.031 0.000 0.916 73 E HN 0.561 nan 8.360 nan 0.000 0.477 74 R N 1.570 122.079 120.500 0.014 0.000 2.537 74 R HA 0.192 4.532 4.340 -0.000 0.000 0.280 74 R C 0.814 177.123 176.300 0.015 0.000 1.058 74 R CA 0.317 56.419 56.100 0.004 0.000 1.057 74 R CB -0.062 30.244 30.300 0.009 0.000 0.973 74 R HN 0.786 nan 8.270 nan 0.000 0.438 75 G N 1.098 109.902 108.800 0.008 0.000 2.233 75 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.270 75 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.270 75 G C 0.324 175.230 174.900 0.010 0.000 1.011 75 G CA 0.366 45.474 45.100 0.013 0.000 0.762 75 G HN 1.062 nan 8.290 nan 0.000 0.511 76 A N -0.503 122.320 122.820 0.006 0.000 2.454 76 A HA 0.599 4.919 4.320 -0.000 0.000 0.260 76 A C 1.120 178.703 177.584 -0.001 0.000 1.106 76 A CA 0.854 52.894 52.037 0.004 0.000 0.780 76 A CB 0.293 19.294 19.000 0.002 0.000 1.044 76 A HN 0.533 nan 8.150 nan 0.000 0.498 77 E N 1.064 121.264 120.200 0.000 0.000 2.170 77 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 77 E C -0.292 176.302 176.600 -0.008 0.000 0.981 77 E CA 0.516 56.914 56.400 -0.004 0.000 0.830 77 E CB 0.266 29.965 29.700 -0.001 0.000 0.775 77 E HN 0.752 nan 8.360 nan 0.000 0.470 78 D N 0.757 121.152 120.400 -0.008 0.000 2.467 78 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 78 D C 1.025 177.316 176.300 -0.015 0.000 1.103 78 D CA -0.268 53.724 54.000 -0.014 0.000 0.886 78 D CB 0.482 41.274 40.800 -0.015 0.000 1.025 78 D HN 0.117 nan 8.370 nan 0.000 0.514 79 I N 0.071 120.629 120.570 -0.020 0.000 2.830 79 I HA -0.077 4.093 4.170 -0.000 0.000 0.263 79 I C 1.064 177.162 176.117 -0.032 0.000 1.230 79 I CA 0.643 61.929 61.300 -0.023 0.000 1.480 79 I CB -0.069 37.916 38.000 -0.026 0.000 1.095 79 I HN 0.176 nan 8.210 nan 0.000 0.455 80 Q N 1.222 121.002 119.800 -0.034 0.000 2.246 80 Q HA 0.348 4.688 4.340 -0.000 0.000 0.202 80 Q C 1.476 177.455 176.000 -0.036 0.000 0.883 80 Q CA 0.304 56.081 55.803 -0.043 0.000 0.952 80 Q CB 0.779 29.489 28.738 -0.046 0.000 1.078 80 Q HN 0.652 nan 8.270 nan 0.000 0.493 81 A N 0.318 123.125 122.820 -0.020 0.000 2.430 81 A HA 0.303 4.622 4.320 -0.000 0.000 0.243 81 A C 0.476 178.077 177.584 0.027 0.000 1.254 81 A CA -0.210 51.828 52.037 0.002 0.000 0.914 81 A CB 0.417 19.417 19.000 -0.000 0.000 0.998 81 A HN 0.164 nan 8.150 nan 0.000 0.515 82 V N -4.087 115.829 119.914 0.003 0.000 3.074 82 V HA 0.919 5.038 4.120 -0.000 0.000 0.314 82 V C 0.425 176.499 176.094 -0.034 0.000 1.117 82 V CA -0.498 61.807 62.300 0.009 0.000 1.014 82 V CB 0.866 32.695 31.823 0.010 0.000 1.057 82 V HN 0.370 nan 8.190 nan 0.000 0.438 83 G N 1.015 109.802 108.800 -0.023 0.000 2.483 83 G HA2 0.590 4.550 3.960 -0.000 0.000 0.248 83 G HA3 0.590 4.550 3.960 -0.000 0.000 0.248 83 G C -0.472 174.366 174.900 -0.104 0.000 1.248 83 G CA -0.453 44.568 45.100 -0.132 0.000 0.838 83 G HN 0.856 nan 8.290 nan 0.000 0.566 84 R N -0.499 119.865 120.500 -0.226 0.000 2.771 84 R HA 0.637 4.977 4.340 -0.000 0.000 0.274 84 R C -1.262 175.003 176.300 -0.057 0.000 0.987 84 R CA -0.812 55.232 56.100 -0.095 0.000 0.908 84 R CB 2.108 32.346 30.300 -0.103 0.000 1.213 84 R HN 0.437 nan 8.270 nan 0.000 0.468 85 L N 0.450 121.718 121.223 0.075 0.000 2.406 85 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 85 L C -1.196 175.728 176.870 0.090 0.000 0.980 85 L CA 0.104 55.047 54.840 0.171 0.000 0.831 85 L CB 2.434 44.660 42.059 0.279 0.000 1.253 85 L HN 0.638 nan 8.230 nan 0.000 0.406 86 T N 5.891 120.472 114.554 0.045 0.000 2.758 86 T HA 0.502 4.851 4.350 -0.000 0.000 0.285 86 T C -0.715 173.985 174.700 0.001 0.000 0.981 86 T CA -0.199 61.894 62.100 -0.012 0.000 0.965 86 T CB 0.939 69.760 68.868 -0.077 0.000 0.927 86 T HN 0.487 nan 8.240 nan 0.000 0.448 87 L N 5.401 126.574 121.223 -0.083 0.000 2.275 87 L HA 0.542 4.882 4.340 -0.000 0.000 0.288 87 L C -0.924 175.770 176.870 -0.293 0.000 1.046 87 L CA -0.443 54.183 54.840 -0.357 0.000 0.805 87 L CB 0.358 42.088 42.059 -0.549 0.000 1.193 87 L HN 0.568 nan 8.230 nan 0.000 0.426 88 L N 6.065 127.113 121.223 -0.290 0.000 2.275 88 L HA 0.832 5.172 4.340 -0.000 0.000 0.288 88 L C 0.070 176.797 176.870 -0.239 0.000 1.046 88 L CA -0.374 54.364 54.840 -0.170 0.000 0.805 88 L CB 1.096 43.129 42.059 -0.043 0.000 1.193 88 L HN 0.883 nan 8.230 nan 0.000 0.426 89 A N 3.407 126.130 122.820 -0.162 0.000 2.594 89 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 89 A C -1.268 176.283 177.584 -0.055 0.000 1.105 89 A CA -0.699 51.249 52.037 -0.147 0.000 0.694 89 A CB 1.842 20.732 19.000 -0.182 0.000 1.291 89 A HN 0.612 nan 8.150 nan 0.000 0.410 90 E N 0.812 120.998 120.200 -0.022 0.000 2.129 90 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 90 E C -0.331 176.313 176.600 0.073 0.000 0.900 90 E CA -0.455 55.964 56.400 0.032 0.000 0.755 90 E CB 1.931 31.651 29.700 0.034 0.000 1.117 90 E HN 0.791 nan 8.360 nan 0.000 0.410 91 A N 4.105 127.002 122.820 0.128 0.000 2.401 91 A HA 0.378 4.698 4.320 -0.000 0.000 0.259 91 A C 0.210 178.021 177.584 0.378 0.000 1.103 91 A CA -0.196 51.995 52.037 0.256 0.000 0.789 91 A CB 0.436 19.574 19.000 0.231 0.000 1.035 91 A HN 0.597 nan 8.150 nan 0.000 0.491 92 R N 2.240 122.928 120.500 0.314 0.000 2.532 92 R HA 0.299 4.639 4.340 -0.000 0.000 0.297 92 R C -0.679 175.475 176.300 -0.244 0.000 0.984 92 R CA -0.426 55.696 56.100 0.037 0.000 0.884 92 R CB 1.141 31.439 30.300 -0.003 0.000 1.182 92 R HN 0.929 nan 8.270 nan 0.000 0.442 93 Q N 4.673 123.908 119.800 -0.942 0.000 2.313 93 Q HA 0.148 4.488 4.340 -0.000 0.000 0.266 93 Q C -0.480 175.225 176.000 -0.492 0.000 0.989 93 Q CA -0.204 54.861 55.803 -1.230 0.000 0.890 93 Q CB 0.796 28.609 28.738 -1.542 0.000 1.200 93 Q HN 0.568 nan 8.270 nan 0.000 0.396 94 L N 3.007 124.051 121.223 -0.297 0.000 2.456 94 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 94 L C 0.519 177.319 176.870 -0.117 0.000 1.189 94 L CA -0.436 54.324 54.840 -0.134 0.000 0.846 94 L CB 0.467 42.494 42.059 -0.054 0.000 1.111 94 L HN 0.746 nan 8.230 nan 0.000 0.475 95 A N 2.372 125.142 122.820 -0.082 0.000 2.406 95 A HA 0.100 4.420 4.320 -0.000 0.000 0.243 95 A C 1.303 178.874 177.584 -0.022 0.000 1.082 95 A CA -0.024 51.980 52.037 -0.054 0.000 0.786 95 A CB 0.207 19.182 19.000 -0.042 0.000 1.029 95 A HN 0.954 nan 8.150 nan 0.000 0.495 96 E N 0.321 120.519 120.200 -0.003 0.000 2.147 96 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 96 E C 0.996 177.609 176.600 0.022 0.000 1.005 96 E CA 2.025 58.440 56.400 0.025 0.000 0.810 96 E CB -0.306 29.413 29.700 0.030 0.000 0.736 96 E HN 0.750 nan 8.360 nan 0.000 0.460 97 E N 0.817 121.021 120.200 0.006 0.000 2.268 97 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 97 E C 1.548 178.144 176.600 -0.007 0.000 0.995 97 E CA 1.342 57.745 56.400 0.004 0.000 0.836 97 E CB 0.086 29.786 29.700 0.000 0.000 0.763 97 E HN 0.505 nan 8.360 nan 0.000 0.491 98 E N -0.376 119.811 120.200 -0.022 0.000 2.447 98 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 98 E C 1.677 178.226 176.600 -0.086 0.000 1.028 98 E CA 0.097 56.469 56.400 -0.047 0.000 0.876 98 E CB 0.396 30.065 29.700 -0.052 0.000 0.885 98 E HN 0.045 nan 8.360 nan 0.000 0.500 99 V N 1.519 121.400 119.914 -0.054 0.000 2.343 99 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 99 V C 2.356 178.357 176.094 -0.154 0.000 1.051 99 V CA 1.970 64.219 62.300 -0.086 0.000 1.036 99 V CB -0.584 31.286 31.823 0.077 0.000 0.654 99 V HN 0.331 nan 8.190 nan 0.000 0.451 100 A N 0.111 122.907 122.820 -0.040 0.000 1.877 100 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 100 A C 2.424 179.968 177.584 -0.066 0.000 1.186 100 A CA 2.137 54.172 52.037 -0.005 0.000 0.620 100 A CB -0.849 18.178 19.000 0.046 0.000 0.822 100 A HN 0.570 nan 8.150 nan 0.000 0.443 101 A N -0.354 122.418 122.820 -0.081 0.000 1.972 101 A HA 0.199 4.518 4.320 -0.000 0.000 0.219 101 A C 2.454 179.931 177.584 -0.179 0.000 1.169 101 A CA 1.983 53.971 52.037 -0.082 0.000 0.635 101 A CB -0.878 18.091 19.000 -0.050 0.000 0.810 101 A HN 0.991 nan 8.150 nan 0.000 0.446 102 A N 0.020 122.632 122.820 -0.346 0.000 1.855 102 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 102 A C 2.546 179.609 177.584 -0.868 0.000 1.191 102 A CA 2.052 53.712 52.037 -0.630 0.000 0.613 102 A CB -1.176 17.266 19.000 -0.931 0.000 0.829 102 A HN 1.047 nan 8.150 nan 0.000 0.442 103 A N -0.475 121.754 122.820 -0.985 0.000 1.883 103 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 103 A C 2.083 179.559 177.584 -0.180 0.000 1.186 103 A CA 2.031 53.659 52.037 -0.682 0.000 0.624 103 A CB -0.606 18.259 19.000 -0.225 0.000 0.822 103 A HN 0.525 nan 8.150 nan 0.000 0.444 104 E N -0.023 120.155 120.200 -0.036 0.000 2.085 104 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 104 E C 2.226 178.893 176.600 0.112 0.000 0.994 104 E CA 1.674 58.131 56.400 0.095 0.000 0.801 104 E CB -0.238 29.509 29.700 0.078 0.000 0.743 104 E HN 0.649 nan 8.360 nan 0.000 0.453 105 R N -1.201 119.334 120.500 0.058 0.000 2.055 105 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 105 R C 2.522 178.959 176.300 0.228 0.000 1.135 105 R CA 1.138 57.324 56.100 0.144 0.000 0.959 105 R CB -0.507 29.848 30.300 0.092 0.000 0.854 105 R HN 0.168 nan 8.270 nan 0.000 0.431 106 Y N 0.169 120.461 120.300 -0.013 0.000 2.128 106 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 106 Y C 1.615 177.669 175.900 0.256 0.000 1.154 106 Y CA 1.831 59.995 58.100 0.106 0.000 1.149 106 Y CB -0.264 38.243 38.460 0.078 0.000 0.976 106 Y HN 0.133 nan 8.280 nan 0.000 0.505 107 Y N -0.039 120.531 120.300 0.451 0.000 2.403 107 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 107 Y C 2.502 178.481 175.900 0.130 0.000 1.143 107 Y CA 1.008 59.291 58.100 0.305 0.000 1.257 107 Y CB -0.769 37.867 38.460 0.295 0.000 0.984 107 Y HN 0.106 nan 8.280 nan 0.000 0.550 108 R N -1.401 119.240 120.500 0.234 0.000 2.075 108 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 108 R C 1.829 178.033 176.300 -0.161 0.000 1.126 108 R CA 1.496 57.626 56.100 0.049 0.000 0.963 108 R CB -0.441 29.881 30.300 0.037 0.000 0.858 108 R HN 0.296 nan 8.270 nan 0.000 0.435 109 Y N -1.066 119.054 120.300 -0.300 0.000 2.242 109 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 109 Y C 0.471 175.761 175.900 -1.016 0.000 1.137 109 Y CA 1.055 58.710 58.100 -0.742 0.000 1.181 109 Y CB 0.266 38.133 38.460 -0.990 0.000 0.989 109 Y HN -0.092 nan 8.280 nan 0.000 0.527 110 F N -0.657 119.244 119.950 -0.082 0.000 2.531 110 F HA 0.354 4.881 4.527 0.000 0.000 0.333 110 F C -2.027 173.802 175.800 0.049 0.000 1.292 110 F CA -2.280 55.671 58.000 -0.081 0.000 1.184 110 F CB 0.936 39.819 39.000 -0.194 0.000 1.426 110 F HN -0.151 nan 8.300 nan 0.000 0.559 111 P HA -0.191 nan 4.420 nan 0.000 0.217 111 P C 1.090 178.397 177.300 0.012 0.000 1.148 111 P CA 1.471 64.611 63.100 0.067 0.000 0.828 111 P CB 0.240 31.945 31.700 0.009 0.000 0.783 112 E N -1.089 119.112 120.200 0.002 0.000 2.516 112 E HA -0.007 4.343 4.350 -0.000 0.000 0.199 112 E C 1.084 177.536 176.600 -0.247 0.000 1.069 112 E CA 0.442 56.794 56.400 -0.080 0.000 0.876 112 E CB -0.226 29.441 29.700 -0.055 0.000 0.843 112 E HN 0.242 nan 8.360 nan 0.000 0.530 113 S N 0.221 115.784 115.700 -0.228 0.000 2.523 113 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 113 S C 0.609 174.919 174.600 -0.485 0.000 0.996 113 S CA -0.173 57.736 58.200 -0.486 0.000 0.921 113 S CB 0.621 63.858 63.200 0.063 0.000 0.829 113 S HN 0.302 nan 8.310 nan 0.000 0.495 114 A N 2.002 124.521 122.820 -0.501 0.000 2.624 114 A HA 0.059 4.379 4.320 -0.000 0.000 0.231 114 A C 0.405 177.707 177.584 -0.471 0.000 1.034 114 A CA 0.256 51.764 52.037 -0.882 0.000 0.754 114 A CB -0.413 18.363 19.000 -0.373 0.000 0.953 114 A HN 0.421 nan 8.150 nan 0.000 0.509 115 D N -0.286 119.840 120.400 -0.457 0.000 2.782 115 D HA -0.258 4.382 4.640 -0.000 0.000 0.230 115 D C 0.261 176.739 176.300 0.297 0.000 1.165 115 D CA 1.839 55.907 54.000 0.113 0.000 0.664 115 D CB -1.726 39.093 40.800 0.032 0.000 1.056 115 D HN 0.701 nan 8.370 nan 0.000 0.423 116 Y N -0.131 120.260 120.300 0.152 0.000 2.333 116 Y HA -0.193 4.356 4.550 -0.000 0.000 0.290 116 Y C 1.807 177.928 175.900 0.369 0.000 1.144 116 Y CA 0.755 58.967 58.100 0.188 0.000 1.228 116 Y CB 0.126 38.439 38.460 -0.245 0.000 0.985 116 Y HN 0.379 nan 8.280 nan 0.000 0.542 117 H N 0.591 119.901 119.070 0.401 0.000 3.160 117 H HA 0.152 4.708 4.556 -0.000 0.000 0.257 117 H C 0.245 175.720 175.328 0.246 0.000 1.140 117 H CA -0.027 56.207 56.048 0.310 0.000 1.492 117 H CB 0.183 30.110 29.762 0.275 0.000 1.529 117 H HN 0.224 nan 8.280 nan 0.000 0.490 118 R N 1.875 122.444 120.500 0.115 0.000 3.936 118 R HA -0.155 4.185 4.340 -0.000 0.000 0.366 118 R C 0.696 176.968 176.300 -0.048 0.000 1.158 118 R CA 0.870 56.977 56.100 0.012 0.000 0.969 118 R CB -2.225 28.076 30.300 0.001 0.000 1.504 118 R HN 0.580 nan 8.270 nan 0.000 0.538 119 V N -0.323 119.562 119.914 -0.048 0.000 2.922 119 V HA 0.144 4.264 4.120 -0.000 0.000 0.242 119 V C 1.110 177.011 176.094 -0.322 0.000 1.094 119 V CA 0.965 63.170 62.300 -0.159 0.000 1.106 119 V CB 0.226 31.966 31.823 -0.139 0.000 0.799 119 V HN 0.376 nan 8.190 nan 0.000 0.474 120 H N -0.705 118.340 119.070 -0.042 0.000 2.810 120 H HA 0.331 4.887 4.556 -0.000 0.000 0.316 120 H C -0.118 175.280 175.328 0.117 0.000 1.426 120 H CA -0.126 55.912 56.048 -0.017 0.000 1.413 120 H CB 1.048 30.696 29.762 -0.190 0.000 1.874 120 H HN 0.045 nan 8.280 nan 0.000 0.737 121 D N 0.034 120.556 120.400 0.204 0.000 2.407 121 D HA -0.018 4.621 4.640 -0.000 0.000 0.234 121 D C -0.449 175.792 176.300 -0.099 0.000 1.029 121 D CA 0.562 54.528 54.000 -0.057 0.000 0.937 121 D CB -0.453 40.164 40.800 -0.306 0.000 0.882 121 D HN 0.134 nan 8.370 nan 0.000 0.531 122 F N 0.591 120.606 119.950 0.109 0.000 2.425 122 F HA 0.385 4.912 4.527 0.000 0.000 0.331 122 F C 0.632 176.472 175.800 0.067 0.000 1.085 122 F CA -0.732 57.319 58.000 0.085 0.000 1.028 122 F CB 1.251 40.304 39.000 0.088 0.000 1.177 122 F HN -0.274 nan 8.300 nan 0.000 0.487 123 D N 1.555 122.076 120.400 0.202 0.000 2.671 123 D HA 0.273 4.913 4.640 -0.000 0.000 0.232 123 D C -1.082 175.269 176.300 0.085 0.000 1.114 123 D CA -0.369 53.717 54.000 0.143 0.000 0.858 123 D CB 2.267 43.183 40.800 0.193 0.000 1.544 123 D HN 0.165 nan 8.370 nan 0.000 0.471 124 F N 0.688 120.693 119.950 0.091 0.000 2.427 124 F HA 0.283 4.810 4.527 -0.000 0.000 0.352 124 F C 0.042 175.889 175.800 0.079 0.000 1.100 124 F CA -0.110 57.908 58.000 0.030 0.000 1.191 124 F CB 0.726 39.646 39.000 -0.133 0.000 1.128 124 F HN 0.141 nan 8.300 nan 0.000 0.533 125 W N 3.281 124.640 121.300 0.098 0.000 2.844 125 W HA 0.645 5.305 4.660 -0.000 0.000 0.340 125 W C -1.162 175.388 176.519 0.051 0.000 1.093 125 W CA -1.072 56.303 57.345 0.051 0.000 1.212 125 W CB 1.342 30.802 29.460 -0.000 0.000 1.422 125 W HN 0.188 nan 8.180 nan 0.000 0.515 126 V N 4.693 124.753 119.914 0.244 0.000 2.483 126 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 126 V C -0.621 175.557 176.094 0.140 0.000 1.035 126 V CA -1.039 61.352 62.300 0.153 0.000 0.896 126 V CB 1.281 33.155 31.823 0.085 0.000 0.986 126 V HN 0.439 nan 8.190 nan 0.000 0.447 127 L N 6.940 128.213 121.223 0.083 0.000 2.268 127 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 127 L C 0.075 176.944 176.870 -0.002 0.000 1.064 127 L CA -0.174 54.679 54.840 0.022 0.000 0.824 127 L CB 0.849 42.879 42.059 -0.048 0.000 1.202 127 L HN 0.673 nan 8.230 nan 0.000 0.433 128 Q N 5.035 124.838 119.800 0.005 0.000 2.323 128 Q HA 0.231 4.570 4.340 -0.000 0.000 0.257 128 Q C -2.245 173.718 176.000 -0.061 0.000 1.022 128 Q CA -1.915 53.887 55.803 -0.003 0.000 0.919 128 Q CB 0.439 29.186 28.738 0.015 0.000 1.220 128 Q HN 0.332 nan 8.270 nan 0.000 0.427 129 P HA -0.089 nan 4.420 nan 0.000 0.267 129 P C -0.141 177.076 177.300 -0.140 0.000 1.205 129 P CA 0.203 63.166 63.100 -0.229 0.000 0.765 129 P CB 0.974 32.604 31.700 -0.117 0.000 0.828 130 V N 1.960 121.754 119.914 -0.201 0.000 2.908 130 V HA 0.137 4.257 4.120 -0.000 0.000 0.240 130 V C 0.482 176.538 176.094 -0.064 0.000 1.117 130 V CA 1.182 63.429 62.300 -0.089 0.000 1.133 130 V CB 0.020 31.805 31.823 -0.064 0.000 0.857 130 V HN 0.495 nan 8.190 nan 0.000 0.478 131 Q N -1.676 118.020 119.800 -0.173 0.000 2.527 131 Q HA 0.405 4.745 4.340 -0.000 0.000 0.280 131 Q C -2.555 173.357 176.000 -0.145 0.000 0.977 131 Q CA -0.428 55.384 55.803 0.016 0.000 0.837 131 Q CB 1.747 30.610 28.738 0.207 0.000 1.454 131 Q HN 0.271 nan 8.270 nan 0.000 0.387 132 W N 2.362 123.764 121.300 0.169 0.000 2.702 132 W HA 0.697 5.357 4.660 0.000 0.000 0.331 132 W C -0.247 176.229 176.519 -0.073 0.000 1.049 132 W CA -0.712 56.666 57.345 0.054 0.000 1.230 132 W CB 1.511 30.990 29.460 0.032 0.000 1.408 132 W HN 0.284 nan 8.180 nan 0.000 0.492 133 R N 3.818 124.264 120.500 -0.090 0.000 2.337 133 R HA 0.353 4.693 4.340 -0.000 0.000 0.319 133 R C -1.842 174.369 176.300 -0.149 0.000 0.954 133 R CA -0.831 54.936 56.100 -0.555 0.000 0.840 133 R CB 0.517 30.126 30.300 -1.152 0.000 1.164 133 R HN 0.561 nan 8.270 nan 0.000 0.472 134 F N 5.573 125.418 119.950 -0.174 0.000 2.436 134 F HA 0.521 5.048 4.527 -0.000 0.000 0.340 134 F C -0.804 174.971 175.800 -0.042 0.000 1.113 134 F CA -1.150 56.811 58.000 -0.065 0.000 1.022 134 F CB 0.944 39.928 39.000 -0.027 0.000 1.128 134 F HN 0.510 nan 8.300 nan 0.000 0.466 135 I N 6.080 126.170 120.570 -0.800 0.000 2.389 135 I HA 0.599 4.769 4.170 -0.000 0.000 0.288 135 I C 0.150 175.682 176.117 -0.974 0.000 0.999 135 I CA -0.372 60.537 61.300 -0.651 0.000 1.129 135 I CB 0.962 38.761 38.000 -0.335 0.000 1.288 135 I HN 0.747 nan 8.210 nan 0.000 0.444 136 G N 3.864 112.300 108.800 -0.605 0.000 2.562 136 G HA2 0.333 4.293 3.960 -0.000 0.000 0.275 136 G HA3 0.333 4.293 3.960 -0.000 0.000 0.275 136 G C 0.906 175.746 174.900 -0.099 0.000 1.196 136 G CA -0.069 44.840 45.100 -0.318 0.000 0.908 136 G HN 0.881 nan 8.290 nan 0.000 0.524 137 G N -0.517 108.301 108.800 0.030 0.000 2.475 137 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 137 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 137 G C 1.177 176.241 174.900 0.273 0.000 1.125 137 G CA 0.597 45.774 45.100 0.129 0.000 0.755 137 G HN 0.374 nan 8.290 nan 0.000 0.565 138 F N 0.558 120.494 119.950 -0.023 0.000 2.789 138 F HA 0.329 4.856 4.527 -0.000 0.000 0.300 138 F C 2.081 177.862 175.800 -0.031 0.000 1.132 138 F CA -0.110 57.881 58.000 -0.015 0.000 1.404 138 F CB 0.284 39.289 39.000 0.009 0.000 1.114 138 F HN 0.298 nan 8.300 nan 0.000 0.584 139 G N -0.133 108.728 108.800 0.102 0.000 2.159 139 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.227 139 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.227 139 G C 0.383 175.276 174.900 -0.012 0.000 0.986 139 G CA -0.155 44.946 45.100 0.002 0.000 0.651 139 G HN 0.588 nan 8.290 nan 0.000 0.523 140 A N 0.210 123.050 122.820 0.032 0.000 2.450 140 A HA 0.669 4.988 4.320 -0.000 0.000 0.255 140 A C 0.463 177.963 177.584 -0.140 0.000 1.096 140 A CA 0.165 52.185 52.037 -0.027 0.000 0.778 140 A CB 0.182 19.235 19.000 0.088 0.000 1.031 140 A HN 0.775 nan 8.150 nan 0.000 0.494 141 I N 2.771 123.191 120.570 -0.250 0.000 2.331 141 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 141 I C -0.593 175.281 176.117 -0.405 0.000 0.998 141 I CA -0.239 60.913 61.300 -0.247 0.000 1.267 141 I CB 0.987 38.901 38.000 -0.144 0.000 1.386 141 I HN 0.681 nan 8.210 nan 0.000 0.476 142 H N 4.149 123.227 119.070 0.014 0.000 2.646 142 H HA 0.301 4.857 4.556 -0.000 0.000 0.328 142 H C -1.442 173.912 175.328 0.044 0.000 0.998 142 H CA -0.483 55.627 56.048 0.103 0.000 1.225 142 H CB 0.909 30.774 29.762 0.172 0.000 1.457 142 H HN 0.482 nan 8.280 nan 0.000 0.505 143 W N 4.417 125.833 121.300 0.193 0.000 2.316 143 W HA 0.480 5.140 4.660 -0.000 0.000 0.311 143 W C -0.627 176.003 176.519 0.186 0.000 1.217 143 W CA -0.420 57.029 57.345 0.174 0.000 1.199 143 W CB 0.748 30.274 29.460 0.109 0.000 1.202 143 W HN 0.340 nan 8.180 nan 0.000 0.528 144 L N 3.595 125.090 121.223 0.453 0.000 2.381 144 L HA 0.690 5.030 4.340 -0.000 0.000 0.268 144 L C 0.465 177.576 176.870 0.401 0.000 0.997 144 L CA -1.424 53.615 54.840 0.332 0.000 0.818 144 L CB 1.368 43.536 42.059 0.181 0.000 1.310 144 L HN 0.469 nan 8.230 nan 0.000 0.416 145 A N 1.521 124.509 122.820 0.281 0.000 2.492 145 A HA 0.414 4.734 4.320 -0.000 0.000 0.236 145 A C 1.422 179.235 177.584 0.381 0.000 1.078 145 A CA 0.592 52.784 52.037 0.259 0.000 0.773 145 A CB 0.291 19.386 19.000 0.158 0.000 1.023 145 A HN 1.022 nan 8.150 nan 0.000 0.504 146 A N 0.550 123.547 122.820 0.295 0.000 1.903 146 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 146 A C 1.687 179.537 177.584 0.443 0.000 1.191 146 A CA 2.175 54.403 52.037 0.319 0.000 0.638 146 A CB -0.592 18.489 19.000 0.135 0.000 0.823 146 A HN 0.890 nan 8.150 nan 0.000 0.451 147 E N -1.754 118.592 120.200 0.243 0.000 2.479 147 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 147 E C 1.940 178.586 176.600 0.077 0.000 1.049 147 E CA 0.013 56.507 56.400 0.156 0.000 0.870 147 E CB 0.102 29.859 29.700 0.094 0.000 0.944 147 E HN 0.462 nan 8.360 nan 0.000 0.492 148 R N 0.512 121.051 120.500 0.065 0.000 2.115 148 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 148 R C 1.808 177.978 176.300 -0.216 0.000 1.111 148 R CA 1.037 57.106 56.100 -0.053 0.000 0.976 148 R CB -0.110 30.178 30.300 -0.020 0.000 0.870 148 R HN 0.005 nan 8.270 nan 0.000 0.445 149 V N 0.138 119.804 119.914 -0.412 0.000 2.436 149 V HA 0.150 4.270 4.120 -0.000 0.000 0.240 149 V C -1.694 174.130 176.094 -0.450 0.000 1.040 149 V CA 0.294 62.161 62.300 -0.722 0.000 1.052 149 V CB -0.681 30.083 31.823 -1.764 0.000 0.707 149 V HN 0.201 nan 8.190 nan 0.000 0.469 150 P HA 0.265 nan 4.420 nan 0.000 0.271 150 P C -0.945 176.313 177.300 -0.070 0.000 1.216 150 P CA 0.196 63.244 63.100 -0.086 0.000 0.776 150 P CB 0.637 32.386 31.700 0.083 0.000 0.881 151 L N 2.854 124.041 121.223 -0.060 0.000 2.333 151 L HA 0.657 4.996 4.340 -0.000 0.000 0.280 151 L C -0.127 176.740 176.870 -0.005 0.000 1.004 151 L CA -0.897 53.922 54.840 -0.034 0.000 0.820 151 L CB 1.002 43.037 42.059 -0.039 0.000 1.247 151 L HN 0.442 nan 8.230 nan 0.000 0.416 152 A N 3.533 126.350 122.820 -0.005 0.000 2.507 152 A HA 0.243 4.563 4.320 -0.000 0.000 0.235 152 A C -0.029 177.547 177.584 -0.013 0.000 1.070 152 A CA 0.072 52.107 52.037 -0.004 0.000 0.768 152 A CB -0.154 18.837 19.000 -0.016 0.000 1.011 152 A HN 0.780 nan 8.150 nan 0.000 0.502 153 N N 1.531 120.227 118.700 -0.007 0.000 2.564 153 N HA 0.356 5.095 4.740 -0.000 0.000 0.248 153 N C -2.003 173.444 175.510 -0.105 0.000 0.986 153 N CA -2.256 50.784 53.050 -0.016 0.000 0.921 153 N CB 1.540 40.091 38.487 0.106 0.000 1.136 153 N HN 0.244 nan 8.380 nan 0.000 0.509 154 P HA 0.013 nan 4.420 nan 0.000 0.234 154 P C 0.423 177.558 177.300 -0.275 0.000 1.167 154 P CA 0.662 63.559 63.100 -0.338 0.000 0.763 154 P CB 0.004 31.424 31.700 -0.468 0.000 0.835 155 F N 0.386 120.390 119.950 0.090 0.000 2.754 155 F HA 0.305 4.832 4.527 -0.000 0.000 0.297 155 F C 1.626 177.482 175.800 0.093 0.000 1.122 155 F CA -0.874 57.183 58.000 0.094 0.000 1.400 155 F CB -1.308 37.765 39.000 0.121 0.000 1.117 155 F HN -0.173 nan 8.300 nan 0.000 0.587 156 A N 0.778 123.724 122.820 0.210 0.000 2.548 156 A HA 0.463 4.783 4.320 -0.000 0.000 0.247 156 A C 1.139 178.801 177.584 0.131 0.000 1.067 156 A CA 0.887 53.026 52.037 0.171 0.000 0.757 156 A CB -0.939 18.131 19.000 0.116 0.000 0.996 156 A HN 0.767 nan 8.150 nan 0.000 0.504 157 G N 1.190 110.068 108.800 0.130 0.000 2.601 157 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 157 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 157 G C 0.976 175.944 174.900 0.113 0.000 1.171 157 G CA 0.554 45.715 45.100 0.101 0.000 1.009 157 G HN 1.084 nan 8.290 nan 0.000 0.589 158 E N 1.476 121.734 120.200 0.097 0.000 2.150 158 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 158 E C 2.606 179.269 176.600 0.105 0.000 0.985 158 E CA 2.205 58.661 56.400 0.093 0.000 0.814 158 E CB -0.522 29.224 29.700 0.076 0.000 0.752 158 E HN 1.129 nan 8.360 nan 0.000 0.466 159 A N 1.767 124.663 122.820 0.127 0.000 1.845 159 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 159 A C 2.197 179.858 177.584 0.128 0.000 1.195 159 A CA 1.721 53.843 52.037 0.141 0.000 0.616 159 A CB -0.759 18.370 19.000 0.215 0.000 0.832 159 A HN 0.453 nan 8.150 nan 0.000 0.443 160 E N -0.472 119.833 120.200 0.175 0.000 2.058 160 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 160 E C 2.325 178.992 176.600 0.111 0.000 0.997 160 E CA 1.436 57.926 56.400 0.150 0.000 0.801 160 E CB -0.184 29.650 29.700 0.224 0.000 0.746 160 E HN 0.556 nan 8.360 nan 0.000 0.450 161 R N -0.301 120.267 120.500 0.114 0.000 2.091 161 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 161 R C 2.341 178.696 176.300 0.092 0.000 1.136 161 R CA 1.667 57.825 56.100 0.096 0.000 0.959 161 R CB -0.528 29.828 30.300 0.093 0.000 0.856 161 R HN 0.263 nan 8.270 nan 0.000 0.437 162 G N 0.595 109.459 108.800 0.106 0.000 2.404 162 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 162 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 162 G C 1.471 176.476 174.900 0.175 0.000 1.174 162 G CA 0.776 45.967 45.100 0.152 0.000 0.780 162 G HN 0.237 nan 8.290 nan 0.000 0.537 163 M N -0.050 119.600 119.600 0.083 0.000 2.108 163 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 163 M C 2.677 179.014 176.300 0.062 0.000 1.066 163 M CA 1.030 56.351 55.300 0.034 0.000 1.107 163 M CB -0.302 32.258 32.600 -0.068 0.000 1.356 163 M HN 0.126 nan 8.290 nan 0.000 0.406 164 V N 0.116 120.064 119.914 0.058 0.000 2.307 164 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 164 V C 2.012 178.136 176.094 0.049 0.000 1.045 164 V CA 1.863 64.192 62.300 0.049 0.000 1.024 164 V CB -0.589 31.260 31.823 0.044 0.000 0.651 164 V HN 0.461 nan 8.190 nan 0.000 0.449 165 E N -0.772 119.455 120.200 0.045 0.000 2.077 165 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 165 E C 2.142 178.713 176.600 -0.048 0.000 0.989 165 E CA 1.687 58.079 56.400 -0.012 0.000 0.800 165 E CB -0.161 29.516 29.700 -0.039 0.000 0.746 165 E HN 0.715 nan 8.360 nan 0.000 0.452 166 H N -0.807 118.276 119.070 0.021 0.000 2.395 166 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 166 H C 1.938 177.310 175.328 0.074 0.000 1.070 166 H CA 1.083 57.151 56.048 0.032 0.000 1.356 166 H CB 0.197 29.980 29.762 0.035 0.000 1.401 166 H HN 0.066 nan 8.280 nan 0.000 0.524 167 M N 0.289 120.002 119.600 0.189 0.000 2.117 167 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 167 M C 1.503 177.873 176.300 0.117 0.000 1.065 167 M CA 1.157 56.562 55.300 0.176 0.000 1.114 167 M CB -0.516 32.134 32.600 0.082 0.000 1.361 167 M HN 0.335 nan 8.290 nan 0.000 0.408 168 N N -0.231 118.504 118.700 0.058 0.000 2.216 168 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 168 N C 1.890 177.394 175.510 -0.011 0.000 1.017 168 N CA 1.145 54.208 53.050 0.021 0.000 0.861 168 N CB -0.200 38.290 38.487 0.006 0.000 0.986 168 N HN 0.216 nan 8.380 nan 0.000 0.428 169 S N 0.531 116.210 115.700 -0.035 0.000 2.377 169 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 169 S C 1.006 175.550 174.600 -0.095 0.000 1.030 169 S CA 0.817 58.974 58.200 -0.071 0.000 0.970 169 S CB 0.084 63.214 63.200 -0.116 0.000 0.830 169 S HN 0.285 nan 8.310 nan 0.000 0.473 170 D N -0.167 120.163 120.400 -0.116 0.000 2.301 170 D HA 0.075 4.715 4.640 -0.000 0.000 0.206 170 D C 0.266 176.257 176.300 -0.516 0.000 0.979 170 D CA 0.857 54.663 54.000 -0.322 0.000 0.874 170 D CB -0.002 40.564 40.800 -0.391 0.000 0.968 170 D HN 0.452 nan 8.370 nan 0.000 0.510 171 H N -0.530 118.524 119.070 -0.027 0.000 2.562 171 H HA 0.477 5.033 4.556 -0.000 0.000 0.249 171 H C 1.266 176.546 175.328 -0.080 0.000 1.195 171 H CA -0.120 55.895 56.048 -0.055 0.000 0.938 171 H CB 0.843 30.573 29.762 -0.053 0.000 1.891 171 H HN -0.032 nan 8.280 nan 0.000 0.595 172 A N 0.960 123.776 122.820 -0.007 0.000 1.997 172 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 172 A C 2.444 179.998 177.584 -0.050 0.000 1.172 172 A CA 1.980 54.002 52.037 -0.025 0.000 0.645 172 A CB -0.661 18.320 19.000 -0.032 0.000 0.813 172 A HN 0.555 nan 8.150 nan 0.000 0.454 173 A N -0.368 122.421 122.820 -0.051 0.000 1.898 173 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 173 A C 2.509 180.014 177.584 -0.133 0.000 1.181 173 A CA 1.926 53.922 52.037 -0.069 0.000 0.620 173 A CB -1.004 17.963 19.000 -0.056 0.000 0.819 173 A HN 1.117 nan 8.150 nan 0.000 0.442 174 A N -0.095 122.615 122.820 -0.185 0.000 1.933 174 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 174 A C 2.092 179.115 177.584 -0.934 0.000 1.175 174 A CA 1.512 53.278 52.037 -0.451 0.000 0.628 174 A CB -0.591 18.191 19.000 -0.364 0.000 0.814 174 A HN 0.512 nan 8.150 nan 0.000 0.444 175 I N -0.397 119.852 120.570 -0.535 0.000 2.202 175 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 175 I C 2.956 178.986 176.117 -0.144 0.000 1.091 175 I CA 0.996 62.107 61.300 -0.314 0.000 1.368 175 I CB -0.363 37.622 38.000 -0.024 0.000 1.058 175 I HN 0.335 nan 8.210 nan 0.000 0.410 176 A N 0.048 122.809 122.820 -0.098 0.000 1.940 176 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 176 A C 2.172 179.755 177.584 -0.001 0.000 1.176 176 A CA 2.120 54.140 52.037 -0.028 0.000 0.631 176 A CB -0.968 18.020 19.000 -0.021 0.000 0.814 176 A HN 0.528 nan 8.150 nan 0.000 0.446 177 H N -1.685 117.296 119.070 -0.149 0.000 2.357 177 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 177 H C 1.751 177.126 175.328 0.078 0.000 1.082 177 H CA 2.037 58.037 56.048 -0.080 0.000 1.342 177 H CB -0.382 29.296 29.762 -0.141 0.000 1.389 177 H HN 0.649 nan 8.280 nan 0.000 0.511 178 Y N -0.779 119.594 120.300 0.121 0.000 2.114 178 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 178 Y C 2.759 178.749 175.900 0.151 0.000 1.165 178 Y CA 0.699 58.930 58.100 0.218 0.000 1.148 178 Y CB -0.491 38.182 38.460 0.356 0.000 0.972 178 Y HN 0.073 nan 8.280 nan 0.000 0.504 179 V N 0.418 120.457 119.914 0.208 0.000 2.231 179 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 179 V C 2.272 178.366 176.094 0.001 0.000 1.054 179 V CA 2.316 64.652 62.300 0.060 0.000 1.015 179 V CB -0.714 31.121 31.823 0.019 0.000 0.638 179 V HN 0.453 nan 8.190 nan 0.000 0.444 180 E N -0.336 119.848 120.200 -0.027 0.000 2.049 180 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 180 E C 2.167 178.733 176.600 -0.057 0.000 1.007 180 E CA 1.693 58.057 56.400 -0.060 0.000 0.809 180 E CB -0.194 29.459 29.700 -0.079 0.000 0.749 180 E HN 0.383 nan 8.360 nan 0.000 0.450 181 L N 0.173 121.351 121.223 -0.075 0.000 2.187 181 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 181 L C 2.009 178.966 176.870 0.144 0.000 1.100 181 L CA 1.961 56.828 54.840 0.044 0.000 0.765 181 L CB -0.435 41.689 42.059 0.108 0.000 0.904 181 L HN 0.262 nan 8.230 nan 0.000 0.437 182 A N -2.504 120.352 122.820 0.059 0.000 1.909 182 A HA 0.517 4.837 4.320 -0.000 0.000 0.210 182 A C 1.864 179.352 177.584 -0.160 0.000 1.273 182 A CA 0.903 52.853 52.037 -0.145 0.000 0.654 182 A CB -0.524 18.312 19.000 -0.273 0.000 0.945 182 A HN 0.399 nan 8.150 nan 0.000 0.471 183 G N -1.924 106.799 108.800 -0.129 0.000 2.704 183 G HA2 0.476 4.436 3.960 -0.000 0.000 0.151 183 G HA3 0.476 4.436 3.960 -0.000 0.000 0.151 183 G C -0.481 174.357 174.900 -0.102 0.000 1.372 183 G CA 0.173 45.191 45.100 -0.137 0.000 0.765 183 G HN 0.350 nan 8.290 nan 0.000 0.680 184 L N 1.335 122.488 121.223 -0.117 0.000 2.592 184 L HA 0.365 4.705 4.340 -0.000 0.000 0.258 184 L C -2.641 174.143 176.870 -0.144 0.000 0.926 184 L CA -1.323 53.401 54.840 -0.192 0.000 0.885 184 L CB 2.775 44.690 42.059 -0.240 0.000 1.380 184 L HN 0.132 nan 8.230 nan 0.000 0.415 185 P HA 0.104 nan 4.420 nan 0.000 0.266 185 P C -0.394 176.873 177.300 -0.054 0.000 1.193 185 P CA 0.020 63.096 63.100 -0.041 0.000 0.770 185 P CB 0.778 32.498 31.700 0.034 0.000 0.836 186 A N 1.388 124.152 122.820 -0.093 0.000 2.624 186 A HA 0.096 4.416 4.320 -0.000 0.000 0.287 186 A C 1.216 178.707 177.584 -0.156 0.000 1.087 186 A CA -0.132 51.830 52.037 -0.124 0.000 0.964 186 A CB -0.566 18.349 19.000 -0.142 0.000 1.231 186 A HN 0.592 nan 8.150 nan 0.000 0.551 187 H N 0.432 119.500 119.070 -0.003 0.000 2.333 187 H HA 0.139 4.695 4.556 -0.000 0.000 0.302 187 H C 1.375 176.703 175.328 0.001 0.000 1.075 187 H CA 1.376 57.425 56.048 0.001 0.000 1.348 187 H CB 0.133 29.898 29.762 0.006 0.000 1.393 187 H HN 0.529 nan 8.280 nan 0.000 0.509 188 A N 0.274 123.169 122.820 0.124 0.000 2.304 188 A HA 0.572 4.892 4.320 -0.000 0.000 0.301 188 A C 0.270 177.873 177.584 0.032 0.000 1.132 188 A CA 0.147 52.220 52.037 0.059 0.000 0.819 188 A CB 0.335 19.366 19.000 0.051 0.000 1.094 188 A HN 0.501 nan 8.150 nan 0.000 0.492 189 A N -0.050 122.779 122.820 0.016 0.000 2.238 189 A HA 0.300 4.620 4.320 -0.000 0.000 0.273 189 A C 0.479 178.075 177.584 0.019 0.000 1.399 189 A CA 0.467 52.513 52.037 0.014 0.000 0.723 189 A CB -1.792 17.217 19.000 0.014 0.000 1.170 189 A HN 2.619 nan 8.150 nan 0.000 0.336 190 A N 2.380 125.215 122.820 0.025 0.000 2.340 190 A HA 0.695 5.015 4.320 -0.000 0.000 0.268 190 A C 0.399 178.006 177.584 0.038 0.000 1.100 190 A CA -0.193 51.868 52.037 0.040 0.000 0.803 190 A CB 0.410 19.450 19.000 0.067 0.000 1.043 190 A HN 0.857 nan 8.150 nan 0.000 0.488 191 Q N 0.563 120.380 119.800 0.029 0.000 2.394 191 Q HA 0.449 4.788 4.340 -0.000 0.000 0.273 191 Q C -1.368 174.651 176.000 0.031 0.000 1.089 191 Q CA -0.898 54.916 55.803 0.019 0.000 0.812 191 Q CB 1.971 30.699 28.738 -0.016 0.000 1.353 191 Q HN 0.615 nan 8.270 nan 0.000 0.438 192 L N 1.320 122.573 121.223 0.050 0.000 2.455 192 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 192 L C 1.049 177.888 176.870 -0.052 0.000 1.174 192 L CA 0.563 55.439 54.840 0.060 0.000 0.869 192 L CB 0.733 42.840 42.059 0.080 0.000 1.130 192 L HN 0.917 nan 8.230 nan 0.000 0.474 193 A N 2.719 125.449 122.820 -0.149 0.000 1.924 193 A HA 0.627 4.947 4.320 -0.000 0.000 0.211 193 A C 0.861 178.185 177.584 -0.434 0.000 1.198 193 A CA 0.922 52.684 52.037 -0.458 0.000 0.657 193 A CB -0.147 18.320 19.000 -0.888 0.000 0.852 193 A HN 0.745 nan 8.150 nan 0.000 0.454 194 G N -1.620 107.083 108.800 -0.162 0.000 2.576 194 G HA2 0.528 4.488 3.960 -0.000 0.000 0.290 194 G HA3 0.528 4.488 3.960 -0.000 0.000 0.290 194 G C -1.659 173.436 174.900 0.325 0.000 1.442 194 G CA -0.530 44.660 45.100 0.150 0.000 0.792 194 G HN 0.203 nan 8.290 nan 0.000 0.491 195 I N 0.623 121.404 120.570 0.351 0.000 2.686 195 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 195 I C -0.962 175.445 176.117 0.483 0.000 1.114 195 I CA -0.785 60.735 61.300 0.368 0.000 1.038 195 I CB 2.716 40.831 38.000 0.191 0.000 1.238 195 I HN 0.847 nan 8.210 nan 0.000 0.420 196 D N 0.629 121.346 120.400 0.529 0.000 2.687 196 D HA 0.326 4.966 4.640 -0.000 0.000 0.264 196 D C 0.864 177.581 176.300 0.694 0.000 1.091 196 D CA -0.413 53.935 54.000 0.579 0.000 1.123 196 D CB 1.044 42.095 40.800 0.418 0.000 1.407 196 D HN 0.567 nan 8.370 nan 0.000 0.591 197 T N -2.975 111.902 114.554 0.538 0.000 2.962 197 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 197 T C 1.017 176.042 174.700 0.542 0.000 1.088 197 T CA 1.065 63.483 62.100 0.531 0.000 1.127 197 T CB -0.411 68.597 68.868 0.233 0.000 0.883 197 T HN 0.513 nan 8.240 nan 0.000 0.493 198 E N 0.371 120.839 120.200 0.446 0.000 2.460 198 E HA 0.453 4.803 4.350 -0.000 0.000 0.200 198 E C 1.046 177.749 176.600 0.171 0.000 1.011 198 E CA 0.027 56.675 56.400 0.413 0.000 0.912 198 E CB 0.722 30.652 29.700 0.384 0.000 0.953 198 E HN 0.685 nan 8.360 nan 0.000 0.494 199 G N 0.837 109.517 108.800 -0.201 0.000 2.335 199 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 199 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 199 G C -1.821 172.688 174.900 -0.652 0.000 1.261 199 G CA -0.757 43.644 45.100 -1.165 0.000 0.871 199 G HN 0.121 nan 8.290 nan 0.000 0.491 200 F N -1.798 117.573 119.950 -0.965 0.000 2.668 200 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 200 F C -1.131 174.426 175.800 -0.405 0.000 1.117 200 F CA -1.401 56.354 58.000 -0.407 0.000 0.951 200 F CB 1.293 40.130 39.000 -0.272 0.000 1.323 200 F HN 0.569 nan 8.300 nan 0.000 0.451 201 H N 1.670 120.797 119.070 0.095 0.000 2.457 201 H HA 0.699 5.255 4.556 -0.000 0.000 0.335 201 H C -0.866 174.468 175.328 0.011 0.000 1.115 201 H CA -0.573 55.483 56.048 0.013 0.000 1.219 201 H CB 1.798 31.590 29.762 0.050 0.000 1.471 201 H HN 0.556 nan 8.280 nan 0.000 0.491 202 L N 2.810 124.094 121.223 0.102 0.000 2.329 202 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 202 L C 0.106 176.999 176.870 0.038 0.000 1.014 202 L CA -0.785 54.118 54.840 0.106 0.000 0.814 202 L CB 1.743 43.889 42.059 0.145 0.000 1.257 202 L HN 0.455 nan 8.230 nan 0.000 0.424 203 R N 3.654 124.129 120.500 -0.040 0.000 2.312 203 R HA 0.714 5.054 4.340 -0.000 0.000 0.311 203 R C -1.266 175.035 176.300 0.001 0.000 1.004 203 R CA -0.231 55.813 56.100 -0.093 0.000 0.902 203 R CB 0.711 30.899 30.300 -0.187 0.000 1.073 203 R HN 0.587 nan 8.270 nan 0.000 0.457 204 I N 3.921 124.518 120.570 0.045 0.000 2.563 204 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 204 I C 0.782 176.941 176.117 0.069 0.000 1.123 204 I CA -0.729 60.613 61.300 0.070 0.000 1.059 204 I CB 2.398 40.458 38.000 0.098 0.000 1.229 204 I HN 0.904 nan 8.210 nan 0.000 0.442 205 G N 3.253 112.077 108.800 0.040 0.000 2.813 205 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.209 205 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.209 205 G C 0.832 175.719 174.900 -0.021 0.000 1.150 205 G CA 0.436 45.538 45.100 0.004 0.000 0.785 205 G HN 0.657 nan 8.290 nan 0.000 0.535 206 Q N -1.113 118.679 119.800 -0.014 0.000 2.140 206 Q HA 0.327 4.667 4.340 -0.000 0.000 0.227 206 Q C 0.683 176.630 176.000 -0.088 0.000 0.798 206 Q CA 0.264 56.051 55.803 -0.026 0.000 0.987 206 Q CB 1.400 30.157 28.738 0.032 0.000 1.161 206 Q HN 0.374 nan 8.270 nan 0.000 0.480 207 G N 1.403 110.049 108.800 -0.257 0.000 2.629 207 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.154 207 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.154 207 G C -0.796 173.809 174.900 -0.491 0.000 1.077 207 G CA -0.545 44.425 45.100 -0.217 0.000 0.831 207 G HN 0.103 nan 8.290 nan 0.000 0.495 208 L N 1.561 122.165 121.223 -1.031 0.000 2.346 208 L HA 0.751 5.091 4.340 -0.000 0.000 0.276 208 L C -0.113 176.376 176.870 -0.636 0.000 1.006 208 L CA -1.056 53.337 54.840 -0.745 0.000 0.817 208 L CB 1.843 43.466 42.059 -0.726 0.000 1.272 208 L HN 0.305 nan 8.230 nan 0.000 0.421 209 H N 1.429 120.517 119.070 0.031 0.000 2.877 209 H HA 0.124 4.680 4.556 -0.000 0.000 0.347 209 H C -1.689 173.647 175.328 0.013 0.000 1.042 209 H CA -0.648 55.429 56.048 0.048 0.000 1.276 209 H CB 2.047 31.784 29.762 -0.042 0.000 1.681 209 H HN 0.607 nan 8.280 nan 0.000 0.521 210 W N 5.044 126.267 121.300 -0.128 0.000 2.390 210 W HA 0.534 5.194 4.660 0.000 0.000 0.312 210 W C -1.313 174.895 176.519 -0.518 0.000 1.123 210 W CA -0.428 56.640 57.345 -0.462 0.000 1.202 210 W CB 0.689 29.876 29.460 -0.455 0.000 1.251 210 W HN 0.415 nan 8.180 nan 0.000 0.511 211 L N 8.919 129.205 121.223 -1.562 0.000 2.385 211 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 211 L C -1.963 173.765 176.870 -1.903 0.000 0.990 211 L CA -2.269 51.654 54.840 -1.528 0.000 0.821 211 L CB 2.221 43.516 42.059 -1.272 0.000 1.279 211 L HN 0.253 nan 8.230 nan 0.000 0.412 212 P HA 0.211 nan 4.420 nan 0.000 0.278 212 P C -0.898 176.278 177.300 -0.207 0.000 1.238 212 P CA -0.339 62.225 63.100 -0.893 0.000 0.794 212 P CB 0.691 32.183 31.700 -0.347 0.000 0.955 213 F N 2.824 122.758 119.950 -0.026 0.000 2.406 213 F HA 0.232 4.759 4.527 -0.000 0.000 0.327 213 F C -0.891 174.941 175.800 0.053 0.000 1.153 213 F CA -2.046 55.980 58.000 0.044 0.000 1.218 213 F CB -1.080 37.951 39.000 0.051 0.000 1.215 213 F HN 0.285 nan 8.300 nan 0.000 0.570 214 P HA -0.036 nan 4.420 nan 0.000 0.218 214 P C -0.550 176.824 177.300 0.124 0.000 1.148 214 P CA 1.632 64.806 63.100 0.123 0.000 0.822 214 P CB 0.270 31.991 31.700 0.034 0.000 0.784 215 A N -2.037 120.868 122.820 0.141 0.000 2.606 215 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 215 A C -0.950 176.740 177.584 0.176 0.000 1.082 215 A CA -0.437 51.676 52.037 0.126 0.000 0.685 215 A CB 0.739 19.778 19.000 0.065 0.000 1.284 215 A HN 0.073 nan 8.150 nan 0.000 0.408 216 A N -0.295 122.629 122.820 0.173 0.000 2.531 216 A HA 0.418 4.738 4.320 -0.000 0.000 0.236 216 A C 0.143 177.825 177.584 0.164 0.000 1.062 216 A CA 0.428 52.596 52.037 0.218 0.000 0.760 216 A CB -0.663 18.433 19.000 0.159 0.000 0.995 216 A HN 1.319 nan 8.150 nan 0.000 0.501 217 C N 2.417 121.849 119.300 0.220 0.000 2.293 217 C HA 0.545 5.005 4.460 -0.000 0.000 0.323 217 C C 1.629 176.778 174.990 0.265 0.000 1.240 217 C CA -0.175 58.919 59.018 0.125 0.000 1.497 217 C CB 0.528 28.206 27.740 -0.102 0.000 2.171 217 C HN 1.054 nan 8.230 nan 0.000 0.465 218 G N 2.752 111.652 108.800 0.167 0.000 2.623 218 G HA2 0.053 4.012 3.960 -0.000 0.000 0.214 218 G HA3 0.053 4.012 3.960 -0.000 0.000 0.214 218 G C 0.293 175.300 174.900 0.178 0.000 1.138 218 G CA 0.266 45.436 45.100 0.117 0.000 0.794 218 G HN 0.823 nan 8.290 nan 0.000 0.535 219 N N -1.783 117.093 118.700 0.295 0.000 2.571 219 N HA 0.478 5.218 4.740 -0.000 0.000 0.273 219 N C -2.651 173.008 175.510 0.248 0.000 1.340 219 N CA -1.899 51.348 53.050 0.329 0.000 0.789 219 N CB 1.463 40.031 38.487 0.135 0.000 1.514 219 N HN -0.315 nan 8.380 nan 0.000 0.499 220 P HA 0.051 nan 4.420 nan 0.000 0.223 220 P C 1.125 178.353 177.300 -0.121 0.000 1.151 220 P CA 1.188 64.228 63.100 -0.100 0.000 0.787 220 P CB -0.008 31.661 31.700 -0.051 0.000 0.788 221 G N 0.174 108.936 108.800 -0.062 0.000 2.403 221 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 221 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 221 G C 1.607 176.438 174.900 -0.115 0.000 1.154 221 G CA 0.725 45.776 45.100 -0.082 0.000 0.784 221 G HN 0.289 nan 8.290 nan 0.000 0.538 222 A N 0.575 123.336 122.820 -0.098 0.000 1.898 222 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 222 A C 2.676 180.087 177.584 -0.289 0.000 1.181 222 A CA 2.104 54.056 52.037 -0.142 0.000 0.620 222 A CB -0.826 18.132 19.000 -0.069 0.000 0.819 222 A HN 0.895 nan 8.150 nan 0.000 0.442 223 V N -0.435 119.275 119.914 -0.338 0.000 2.343 223 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 223 V C 2.271 178.090 176.094 -0.457 0.000 1.051 223 V CA 2.452 64.411 62.300 -0.569 0.000 1.036 223 V CB -0.855 30.636 31.823 -0.555 0.000 0.654 223 V HN 0.588 nan 8.190 nan 0.000 0.451 224 R N -0.286 120.029 120.500 -0.309 0.000 2.096 224 R HA -0.281 4.059 4.340 -0.000 0.000 0.240 224 R C 2.589 178.742 176.300 -0.245 0.000 1.139 224 R CA 2.612 58.561 56.100 -0.251 0.000 0.952 224 R CB -0.556 29.631 30.300 -0.189 0.000 0.854 224 R HN 0.816 nan 8.270 nan 0.000 0.436 225 Q N -0.301 119.364 119.800 -0.226 0.000 2.014 225 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 225 Q C 1.951 177.815 176.000 -0.227 0.000 0.993 225 Q CA 2.299 57.984 55.803 -0.196 0.000 0.850 225 Q CB -0.255 28.386 28.738 -0.161 0.000 0.916 225 Q HN 0.461 nan 8.270 nan 0.000 0.417 226 A N 0.552 123.178 122.820 -0.323 0.000 1.908 226 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 226 A C 2.066 179.487 177.584 -0.272 0.000 1.181 226 A CA 1.588 53.424 52.037 -0.336 0.000 0.627 226 A CB -0.812 17.816 19.000 -0.621 0.000 0.818 226 A HN 0.495 nan 8.150 nan 0.000 0.445 227 L N -0.687 120.350 121.223 -0.311 0.000 2.201 227 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 227 L C 2.407 179.214 176.870 -0.106 0.000 1.105 227 L CA 0.587 55.290 54.840 -0.229 0.000 0.775 227 L CB -0.370 41.530 42.059 -0.265 0.000 0.913 227 L HN 0.249 nan 8.230 nan 0.000 0.440 228 V N -0.530 119.293 119.914 -0.152 0.000 2.323 228 V HA -0.280 3.840 4.120 -0.000 0.000 0.244 228 V C 2.449 178.486 176.094 -0.093 0.000 1.041 228 V CA 1.667 63.893 62.300 -0.123 0.000 1.025 228 V CB -0.456 31.286 31.823 -0.135 0.000 0.656 228 V HN 0.503 nan 8.190 nan 0.000 0.451 229 Q N -0.106 119.626 119.800 -0.114 0.000 2.061 229 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 229 Q C 2.256 178.190 176.000 -0.110 0.000 0.984 229 Q CA 1.968 57.704 55.803 -0.111 0.000 0.846 229 Q CB -0.179 28.482 28.738 -0.127 0.000 0.902 229 Q HN 0.626 nan 8.270 nan 0.000 0.421 230 L N 0.150 121.293 121.223 -0.134 0.000 2.083 230 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 230 L C 2.591 179.573 176.870 0.187 0.000 1.083 230 L CA 0.983 55.741 54.840 -0.136 0.000 0.752 230 L CB -0.641 41.207 42.059 -0.352 0.000 0.899 230 L HN 0.232 nan 8.230 nan 0.000 0.433 231 A N -0.108 122.839 122.820 0.211 0.000 1.933 231 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 231 A C 2.321 179.821 177.584 -0.140 0.000 1.175 231 A CA 1.282 53.357 52.037 0.063 0.000 0.628 231 A CB -0.275 18.697 19.000 -0.046 0.000 0.814 231 A HN 0.277 nan 8.150 nan 0.000 0.444 232 R N -0.421 120.025 120.500 -0.091 0.000 2.300 232 R HA 0.280 4.620 4.340 -0.000 0.000 0.199 232 R C 0.752 177.021 176.300 -0.051 0.000 0.920 232 R CA 0.626 56.657 56.100 -0.114 0.000 1.046 232 R CB -0.720 29.528 30.300 -0.088 0.000 0.984 232 R HN 0.431 nan 8.270 nan 0.000 0.493 233 A N 1.407 124.236 122.820 0.015 0.000 2.477 233 A HA 0.021 4.341 4.320 -0.000 0.000 0.246 233 A C 1.025 178.707 177.584 0.162 0.000 1.078 233 A CA -0.088 51.972 52.037 0.039 0.000 0.770 233 A CB 0.482 19.447 19.000 -0.058 0.000 1.011 233 A HN 0.236 nan 8.150 nan 0.000 0.494 234 E N 0.857 121.111 120.200 0.090 0.000 2.250 234 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 234 E C 0.839 177.494 176.600 0.092 0.000 0.986 234 E CA 0.449 56.915 56.400 0.109 0.000 0.849 234 E CB 0.215 29.950 29.700 0.059 0.000 0.797 234 E HN 0.658 nan 8.360 nan 0.000 0.482 235 R N -0.661 119.880 120.500 0.067 0.000 2.771 235 R HA 0.126 4.466 4.340 -0.000 0.000 0.274 235 R C -1.509 174.846 176.300 0.092 0.000 0.987 235 R CA -0.766 55.385 56.100 0.086 0.000 0.908 235 R CB 0.889 31.234 30.300 0.075 0.000 1.213 235 R HN 0.022 nan 8.270 nan 0.000 0.468 236 W N 5.909 127.209 121.300 0.000 0.000 2.322 236 W HA 0.132 4.792 4.660 -0.000 0.000 0.328 236 W C -2.002 174.517 176.519 0.000 0.000 1.395 236 W CA -0.990 56.352 57.345 -0.004 0.000 1.267 236 W CB 0.633 30.073 29.460 -0.032 0.000 1.259 236 W HN 0.474 nan 8.180 nan 0.000 0.560 237 P HA 0.020 nan 4.420 nan 0.000 0.274 237 P C -0.226 177.165 177.300 0.152 0.000 1.231 237 P CA -0.140 62.971 63.100 0.019 0.000 0.790 237 P CB 0.876 32.521 31.700 -0.092 0.000 0.951 238 T N 0.649 115.264 114.554 0.102 0.000 2.928 238 T HA 0.168 4.518 4.350 -0.000 0.000 0.305 238 T C 0.379 175.137 174.700 0.096 0.000 1.035 238 T CA -0.336 61.823 62.100 0.099 0.000 1.145 238 T CB -0.132 68.772 68.868 0.060 0.000 0.963 238 T HN 0.132 nan 8.240 nan 0.000 0.545 239 V N 0.000 119.976 119.914 0.104 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.361 62.300 0.102 0.000 1.235 239 V CB 0.000 31.893 31.823 0.116 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556