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 3fru_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEPRLPLMYH LAAVSDLSTG LPSFWATGWL GAQQYLTYNN LRQEADPCGA DATA SEQUENCE WIWENQVSWY WEKETTDLKS KEQLFLEAIR TLENQINGTF TLQGLLGCEL DATA SEQUENCE APDNSSLPTA VFALNGEEFM RFNPRTGNWS GEWPETDIVG NLWMKQPEAA DATA SEQUENCE RKESEFLLTS CPERLLGHLE RGRQNLEWKE PPSMRLKARP GNSGSSVLTc DATA SEQUENCE AAFSFYPPEL KFRFLRNGLA SGSGNCSTGP NGDGSFHAWS LLEVKRGDEH DATA SEQUENCE HYQcQVEHEG LAQPLTVDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 E N 2.057 122.255 120.200 -0.003 0.000 2.459 2 E HA 0.301 4.651 4.350 -0.000 0.000 0.264 2 E C -2.171 174.428 176.600 -0.002 0.000 1.055 2 E CA -0.770 55.627 56.400 -0.004 0.000 0.957 2 E CB 0.230 29.930 29.700 -0.001 0.000 0.952 2 E HN 0.308 nan 8.360 nan 0.000 0.448 3 P HA -0.136 nan 4.420 nan 0.000 0.255 3 P C -1.274 176.031 177.300 0.009 0.000 1.151 3 P CA 0.933 64.032 63.100 -0.002 0.000 0.767 3 P CB -0.034 31.662 31.700 -0.007 0.000 0.736 4 R N 3.087 123.594 120.500 0.011 0.000 2.522 4 R HA 0.368 4.708 4.340 -0.000 0.000 0.290 4 R C 0.024 176.340 176.300 0.026 0.000 1.216 4 R CA -1.119 54.992 56.100 0.018 0.000 1.250 4 R CB -0.170 30.139 30.300 0.016 0.000 1.143 4 R HN 0.285 nan 8.270 nan 0.000 0.553 5 L N 4.861 126.105 121.223 0.034 0.000 2.660 5 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 5 L C -2.131 174.764 176.870 0.041 0.000 1.194 5 L CA -0.712 54.156 54.840 0.046 0.000 0.945 5 L CB 0.150 42.243 42.059 0.058 0.000 1.212 5 L HN 0.442 nan 8.230 nan 0.000 0.490 6 P HA 0.321 nan 4.420 nan 0.000 0.290 6 P C -1.557 175.768 177.300 0.043 0.000 1.283 6 P CA -0.819 62.310 63.100 0.049 0.000 0.869 6 P CB 1.801 33.537 31.700 0.060 0.000 1.100 7 L N 3.206 124.454 121.223 0.041 0.000 2.305 7 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 7 L C -0.984 175.939 176.870 0.087 0.000 1.013 7 L CA -0.238 54.609 54.840 0.011 0.000 0.819 7 L CB 0.640 42.694 42.059 -0.009 0.000 1.227 7 L HN 0.254 nan 8.230 nan 0.000 0.417 8 M N 5.194 124.843 119.600 0.083 0.000 2.446 8 M HA 0.384 4.864 4.480 -0.000 0.000 0.294 8 M C -1.584 174.792 176.300 0.126 0.000 1.158 8 M CA -0.268 55.144 55.300 0.186 0.000 0.899 8 M CB 2.145 34.878 32.600 0.222 0.000 1.687 8 M HN 0.456 nan 8.290 nan 0.000 0.455 9 Y N 1.090 121.588 120.300 0.330 0.000 2.364 9 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 9 Y C 0.004 176.130 175.900 0.376 0.000 0.975 9 Y CA -0.387 57.894 58.100 0.300 0.000 1.089 9 Y CB 1.262 39.868 38.460 0.244 0.000 1.192 9 Y HN 0.529 nan 8.280 nan 0.000 0.454 10 H N 4.673 123.892 119.070 0.249 0.000 2.551 10 H HA 0.536 5.092 4.556 -0.000 0.000 0.321 10 H C -1.004 174.295 175.328 -0.049 0.000 1.028 10 H CA -0.794 55.318 56.048 0.107 0.000 1.215 10 H CB 1.134 30.983 29.762 0.145 0.000 1.414 10 H HN 0.453 nan 8.280 nan 0.000 0.480 11 L N 2.388 123.585 121.223 -0.042 0.000 2.342 11 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 11 L C -0.235 176.403 176.870 -0.388 0.000 1.008 11 L CA -0.958 53.669 54.840 -0.356 0.000 0.818 11 L CB 1.899 43.708 42.059 -0.418 0.000 1.296 11 L HN 0.601 nan 8.230 nan 0.000 0.427 12 A N 1.759 124.117 122.820 -0.770 0.000 2.566 12 A HA 0.924 5.244 4.320 -0.000 0.000 0.297 12 A C -1.433 175.890 177.584 -0.434 0.000 1.059 12 A CA -0.283 51.401 52.037 -0.588 0.000 0.691 12 A CB 1.895 20.262 19.000 -1.056 0.000 1.282 12 A HN 0.874 nan 8.150 nan 0.000 0.401 13 A N 0.573 123.452 122.820 0.100 0.000 2.475 13 A HA 0.897 5.217 4.320 -0.000 0.000 0.301 13 A C -0.576 177.169 177.584 0.268 0.000 1.059 13 A CA -0.069 52.149 52.037 0.301 0.000 0.710 13 A CB 1.493 20.819 19.000 0.544 0.000 1.288 13 A HN 2.344 nan 8.150 nan 0.000 0.408 14 V N -0.234 119.864 119.914 0.307 0.000 2.925 14 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 14 V C 0.633 176.859 176.094 0.221 0.000 1.104 14 V CA 0.197 62.654 62.300 0.262 0.000 0.954 14 V CB 1.339 33.333 31.823 0.284 0.000 1.022 14 V HN 1.425 nan 8.190 nan 0.000 0.427 15 S N 0.240 116.055 115.700 0.191 0.000 2.456 15 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 15 S C 0.660 175.332 174.600 0.119 0.000 1.035 15 S CA 0.881 59.178 58.200 0.161 0.000 0.940 15 S CB -0.183 63.130 63.200 0.188 0.000 0.799 15 S HN 0.935 nan 8.310 nan 0.000 0.508 16 D N 1.641 122.103 120.400 0.103 0.000 2.365 16 D HA 0.244 4.884 4.640 -0.000 0.000 0.237 16 D C 0.255 176.600 176.300 0.076 0.000 1.190 16 D CA -0.293 53.749 54.000 0.071 0.000 0.867 16 D CB 0.491 41.319 40.800 0.046 0.000 1.050 16 D HN 0.314 nan 8.370 nan 0.000 0.491 17 L N 2.994 124.256 121.223 0.064 0.000 2.741 17 L HA 0.063 4.403 4.340 -0.000 0.000 0.237 17 L C 1.926 178.813 176.870 0.030 0.000 1.178 17 L CA -0.130 54.743 54.840 0.054 0.000 0.973 17 L CB -0.120 41.974 42.059 0.059 0.000 1.255 17 L HN 0.321 nan 8.230 nan 0.000 0.498 18 S N -1.285 114.430 115.700 0.025 0.000 2.595 18 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 18 S C 1.419 176.022 174.600 0.005 0.000 0.974 18 S CA 0.921 59.129 58.200 0.013 0.000 0.942 18 S CB -0.548 62.658 63.200 0.011 0.000 0.766 18 S HN 0.531 nan 8.310 nan 0.000 0.536 19 T N -3.708 110.847 114.554 0.002 0.000 3.200 19 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 19 T C 1.217 175.900 174.700 -0.028 0.000 1.009 19 T CA 0.160 62.253 62.100 -0.012 0.000 0.907 19 T CB 0.059 68.919 68.868 -0.013 0.000 1.120 19 T HN 1.059 nan 8.240 nan 0.000 0.534 20 G N 1.600 110.387 108.800 -0.023 0.000 2.147 20 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 20 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 20 G C -0.092 174.767 174.900 -0.068 0.000 1.005 20 G CA 0.081 45.158 45.100 -0.038 0.000 0.713 20 G HN 0.642 nan 8.290 nan 0.000 0.515 21 L N 0.797 121.980 121.223 -0.067 0.000 2.418 21 L HA 0.464 4.804 4.340 -0.000 0.000 0.265 21 L C -1.285 175.560 176.870 -0.042 0.000 1.143 21 L CA -2.059 52.700 54.840 -0.135 0.000 0.809 21 L CB 0.723 42.711 42.059 -0.119 0.000 1.124 21 L HN -0.022 nan 8.230 nan 0.000 0.456 22 P HA 0.199 nan 4.420 nan 0.000 0.276 22 P C 0.059 177.518 177.300 0.264 0.000 1.252 22 P CA -0.490 62.669 63.100 0.098 0.000 0.802 22 P CB 0.844 32.605 31.700 0.101 0.000 1.035 23 S N -0.299 115.563 115.700 0.270 0.000 2.402 23 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 23 S C 0.352 175.237 174.600 0.475 0.000 1.021 23 S CA 1.024 59.418 58.200 0.323 0.000 0.974 23 S CB -0.545 62.804 63.200 0.248 0.000 0.800 23 S HN 0.599 nan 8.310 nan 0.000 0.484 24 F N 0.319 120.469 119.950 0.334 0.000 2.608 24 F HA 0.571 5.098 4.527 -0.000 0.000 0.309 24 F C -1.976 174.090 175.800 0.442 0.000 1.103 24 F CA -1.426 56.753 58.000 0.297 0.000 0.954 24 F CB 1.072 40.175 39.000 0.171 0.000 1.267 24 F HN 0.218 nan 8.300 nan 0.000 0.444 25 W N 4.514 125.359 121.300 -0.759 0.000 3.074 25 W HA 0.925 5.584 4.660 -0.000 0.000 0.332 25 W C -2.128 174.025 176.519 -0.610 0.000 1.253 25 W CA -1.119 55.948 57.345 -0.464 0.000 1.180 25 W CB 1.041 30.409 29.460 -0.154 0.000 1.445 25 W HN 0.875 nan 8.180 nan 0.000 0.573 26 A N 1.527 124.313 122.820 -0.057 0.000 2.594 26 A HA 0.854 5.174 4.320 -0.000 0.000 0.295 26 A C -0.759 176.907 177.584 0.136 0.000 1.071 26 A CA -0.326 51.660 52.037 -0.085 0.000 0.685 26 A CB 1.409 20.346 19.000 -0.105 0.000 1.285 26 A HN 1.252 nan 8.150 nan 0.000 0.405 27 T N -1.057 113.583 114.554 0.144 0.000 2.906 27 T HA 0.831 5.181 4.350 -0.000 0.000 0.295 27 T C -0.032 174.640 174.700 -0.047 0.000 1.061 27 T CA -0.172 61.957 62.100 0.048 0.000 1.000 27 T CB 1.876 70.845 68.868 0.168 0.000 1.103 27 T HN 1.817 nan 8.240 nan 0.000 0.486 28 G N 0.523 109.089 108.800 -0.390 0.000 2.566 28 G HA2 0.623 4.582 3.960 -0.000 0.000 0.311 28 G HA3 0.623 4.582 3.960 -0.000 0.000 0.311 28 G C -1.950 172.662 174.900 -0.481 0.000 1.322 28 G CA -0.986 43.853 45.100 -0.434 0.000 0.969 28 G HN 0.651 nan 8.290 nan 0.000 0.490 29 W N 0.833 122.071 121.300 -0.103 0.000 2.915 29 W HA 0.625 5.285 4.660 -0.000 0.000 0.337 29 W C -0.630 175.852 176.519 -0.063 0.000 1.102 29 W CA -0.855 56.481 57.345 -0.015 0.000 1.224 29 W CB 2.096 31.499 29.460 -0.094 0.000 1.416 29 W HN 0.221 nan 8.180 nan 0.000 0.503 30 L N 3.777 125.054 121.223 0.090 0.000 2.324 30 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 30 L C 0.969 177.929 176.870 0.151 0.000 1.012 30 L CA 0.084 54.888 54.840 -0.060 0.000 0.859 30 L CB 0.623 42.462 42.059 -0.367 0.000 1.224 30 L HN 0.830 nan 8.230 nan 0.000 0.429 31 G N 2.933 111.824 108.800 0.152 0.000 2.591 31 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.298 31 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.298 31 G C 0.724 175.784 174.900 0.266 0.000 1.195 31 G CA 0.428 45.634 45.100 0.176 0.000 0.989 31 G HN 0.789 nan 8.290 nan 0.000 0.551 32 A N 0.242 123.255 122.820 0.323 0.000 2.275 32 A HA 0.477 4.797 4.320 -0.000 0.000 0.212 32 A C 1.153 179.177 177.584 0.733 0.000 1.201 32 A CA 1.460 53.762 52.037 0.442 0.000 0.843 32 A CB -0.112 19.070 19.000 0.303 0.000 0.873 32 A HN 0.689 nan 8.150 nan 0.000 0.492 33 Q N 0.235 120.414 119.800 0.632 0.000 2.256 33 Q HA 0.393 4.733 4.340 -0.000 0.000 0.257 33 Q C -0.555 175.566 176.000 0.201 0.000 0.936 33 Q CA -0.504 55.603 55.803 0.506 0.000 0.903 33 Q CB 1.287 30.316 28.738 0.486 0.000 1.263 33 Q HN 0.431 nan 8.270 nan 0.000 0.440 34 Q N 1.929 121.568 119.800 -0.269 0.000 2.296 34 Q HA 0.040 4.380 4.340 -0.000 0.000 0.262 34 Q C -0.685 175.084 176.000 -0.384 0.000 0.981 34 Q CA -0.039 55.217 55.803 -0.911 0.000 0.905 34 Q CB 0.478 28.467 28.738 -1.249 0.000 1.186 34 Q HN 0.838 nan 8.270 nan 0.000 0.399 35 Y N 3.266 123.210 120.300 -0.594 0.000 2.430 35 Y HA 0.409 4.959 4.550 -0.000 0.000 0.248 35 Y C -0.798 174.969 175.900 -0.223 0.000 1.108 35 Y CA -0.609 57.143 58.100 -0.580 0.000 1.264 35 Y CB 0.560 38.293 38.460 -1.212 0.000 1.172 35 Y HN 0.407 nan 8.280 nan 0.000 0.520 36 L N 0.668 121.364 121.223 -0.877 0.000 2.445 36 L HA 0.757 5.097 4.340 -0.000 0.000 0.262 36 L C -1.253 175.423 176.870 -0.324 0.000 0.974 36 L CA -0.533 53.958 54.840 -0.581 0.000 0.822 36 L CB 2.551 44.109 42.059 -0.836 0.000 1.339 36 L HN 0.071 nan 8.230 nan 0.000 0.409 37 T N 2.223 116.693 114.554 -0.140 0.000 2.900 37 T HA 0.665 5.015 4.350 -0.000 0.000 0.295 37 T C -2.022 172.747 174.700 0.115 0.000 1.044 37 T CA -0.259 61.819 62.100 -0.036 0.000 0.995 37 T CB 1.259 70.082 68.868 -0.075 0.000 1.072 37 T HN 0.582 nan 8.240 nan 0.000 0.473 38 Y N 3.804 124.118 120.300 0.024 0.000 2.521 38 Y HA 0.547 5.097 4.550 -0.000 0.000 0.328 38 Y C -1.552 174.412 175.900 0.106 0.000 1.151 38 Y CA -0.966 57.176 58.100 0.069 0.000 1.054 38 Y CB 1.311 39.835 38.460 0.106 0.000 1.338 38 Y HN 0.905 nan 8.280 nan 0.000 0.453 39 N N 2.562 121.025 118.700 -0.396 0.000 2.610 39 N HA 0.217 4.957 4.740 -0.000 0.000 0.264 39 N C -0.534 174.833 175.510 -0.238 0.000 1.348 39 N CA -0.503 52.492 53.050 -0.090 0.000 0.819 39 N CB 0.810 39.304 38.487 0.011 0.000 1.521 39 N HN 0.609 nan 8.380 nan 0.000 0.497 40 N N 0.806 119.591 118.700 0.141 0.000 2.512 40 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 40 N C 0.531 176.055 175.510 0.023 0.000 1.073 40 N CA 0.648 53.782 53.050 0.140 0.000 0.911 40 N CB -0.098 38.558 38.487 0.281 0.000 0.964 40 N HN 0.641 nan 8.380 nan 0.000 0.447 41 L N -0.671 120.546 121.223 -0.011 0.000 2.492 41 L HA 0.161 4.501 4.340 -0.000 0.000 0.223 41 L C 2.369 179.202 176.870 -0.063 0.000 1.132 41 L CA 0.390 55.216 54.840 -0.024 0.000 0.850 41 L CB -0.028 42.018 42.059 -0.020 0.000 0.966 41 L HN 0.120 nan 8.230 nan 0.000 0.454 42 R N -0.934 119.490 120.500 -0.127 0.000 2.513 42 R HA 0.108 4.447 4.340 -0.000 0.000 0.245 42 R C 0.067 176.276 176.300 -0.152 0.000 0.908 42 R CA -0.063 55.960 56.100 -0.129 0.000 1.023 42 R CB 0.748 30.965 30.300 -0.138 0.000 1.338 42 R HN 0.166 nan 8.270 nan 0.000 0.575 43 Q N 1.200 120.845 119.800 -0.258 0.000 2.453 43 Q HA -0.228 4.112 4.340 -0.000 0.000 0.294 43 Q C -0.655 175.320 176.000 -0.041 0.000 1.295 43 Q CA 1.484 57.186 55.803 -0.168 0.000 0.853 43 Q CB -1.462 27.281 28.738 0.008 0.000 1.193 43 Q HN 0.557 nan 8.270 nan 0.000 0.461 44 E N -1.066 119.047 120.200 -0.145 0.000 2.366 44 E HA 0.661 5.010 4.350 -0.000 0.000 0.278 44 E C -1.589 175.115 176.600 0.174 0.000 0.923 44 E CA -0.184 56.263 56.400 0.077 0.000 0.761 44 E CB 1.750 31.456 29.700 0.010 0.000 1.231 44 E HN 0.201 nan 8.360 nan 0.000 0.443 45 A N 3.952 126.957 122.820 0.309 0.000 2.260 45 A HA 0.484 4.804 4.320 -0.000 0.000 0.314 45 A C -0.899 176.776 177.584 0.152 0.000 1.257 45 A CA -0.544 51.703 52.037 0.350 0.000 0.871 45 A CB 0.643 19.923 19.000 0.466 0.000 1.166 45 A HN 0.621 nan 8.150 nan 0.000 0.522 46 D N 3.287 123.648 120.400 -0.065 0.000 2.433 46 D HA 0.532 5.172 4.640 -0.000 0.000 0.236 46 D C -2.748 173.173 176.300 -0.633 0.000 1.026 46 D CA -1.066 52.683 54.000 -0.419 0.000 0.884 46 D CB 1.994 42.616 40.800 -0.297 0.000 1.384 46 D HN 0.296 nan 8.370 nan 0.000 0.477 47 P HA 0.211 nan 4.420 nan 0.000 0.277 47 P C -0.455 176.672 177.300 -0.288 0.000 1.240 47 P CA -0.324 62.384 63.100 -0.653 0.000 0.798 47 P CB 0.882 32.203 31.700 -0.632 0.000 0.979 48 C N 0.926 120.165 119.300 -0.101 0.000 2.435 48 C HA 0.705 5.165 4.460 -0.000 0.000 0.333 48 C C 1.687 176.710 174.990 0.056 0.000 1.202 48 C CA 1.026 60.005 59.018 -0.065 0.000 1.830 48 C CB 0.373 28.050 27.740 -0.104 0.000 2.326 48 C HN 0.988 nan 8.230 nan 0.000 0.507 49 G N 2.351 111.143 108.800 -0.014 0.000 2.702 49 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.342 49 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.342 49 G C 1.268 176.147 174.900 -0.036 0.000 1.258 49 G CA 1.084 46.175 45.100 -0.014 0.000 0.990 49 G HN 1.508 nan 8.290 nan 0.000 0.548 50 A N -1.266 121.506 122.820 -0.081 0.000 2.066 50 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 50 A C 2.023 179.499 177.584 -0.180 0.000 1.157 50 A CA 1.698 53.653 52.037 -0.137 0.000 0.670 50 A CB -0.511 18.281 19.000 -0.346 0.000 0.804 50 A HN 0.729 nan 8.150 nan 0.000 0.453 51 W N -0.312 120.986 121.300 -0.004 0.000 2.538 51 W HA -0.003 4.657 4.660 -0.000 0.000 0.254 51 W C 1.524 178.027 176.519 -0.026 0.000 1.249 51 W CA 0.353 57.725 57.345 0.046 0.000 1.253 51 W CB -0.422 29.113 29.460 0.125 0.000 1.130 51 W HN 0.261 nan 8.180 nan 0.000 0.618 52 I N -1.536 118.977 120.570 -0.094 0.000 2.567 52 I HA -0.242 3.928 4.170 -0.000 0.000 0.257 52 I C 1.263 177.061 176.117 -0.532 0.000 1.184 52 I CA 1.354 62.405 61.300 -0.415 0.000 1.451 52 I CB -0.264 37.316 38.000 -0.700 0.000 1.089 52 I HN 0.053 nan 8.210 nan 0.000 0.441 53 W N 0.317 121.604 121.300 -0.022 0.000 3.220 53 W HA 0.195 4.855 4.660 -0.000 0.000 0.328 53 W C 0.992 177.500 176.519 -0.018 0.000 1.205 53 W CA -0.533 56.788 57.345 -0.040 0.000 1.773 53 W CB -0.037 29.365 29.460 -0.097 0.000 1.086 53 W HN -0.077 nan 8.180 nan 0.000 0.622 54 E N 1.845 122.157 120.200 0.186 0.000 2.414 54 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 54 E C -0.461 176.221 176.600 0.137 0.000 1.000 54 E CA -0.004 56.495 56.400 0.166 0.000 0.914 54 E CB 0.313 30.189 29.700 0.294 0.000 0.948 54 E HN 0.052 nan 8.360 nan 0.000 0.444 55 N N 3.462 122.211 118.700 0.082 0.000 2.401 55 N HA 0.031 4.771 4.740 -0.000 0.000 0.255 55 N C -0.878 174.625 175.510 -0.012 0.000 1.110 55 N CA -0.099 52.977 53.050 0.043 0.000 0.949 55 N CB 0.580 39.081 38.487 0.023 0.000 1.110 55 N HN 0.342 nan 8.380 nan 0.000 0.490 56 Q N 1.088 120.871 119.800 -0.029 0.000 2.399 56 Q HA 0.321 4.661 4.340 -0.000 0.000 0.276 56 Q C -0.343 175.543 176.000 -0.191 0.000 1.098 56 Q CA -0.891 54.826 55.803 -0.143 0.000 0.827 56 Q CB 2.047 30.692 28.738 -0.154 0.000 1.386 56 Q HN 0.453 nan 8.270 nan 0.000 0.443 57 V N 0.089 119.789 119.914 -0.357 0.000 3.178 57 V HA 0.020 4.140 4.120 -0.000 0.000 0.306 57 V C 1.254 177.018 176.094 -0.550 0.000 1.107 57 V CA 0.849 62.783 62.300 -0.609 0.000 1.195 57 V CB 0.508 31.601 31.823 -1.216 0.000 0.993 57 V HN 0.958 nan 8.190 nan 0.000 0.493 58 S N 1.937 117.375 115.700 -0.437 0.000 2.474 58 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 58 S C 1.148 175.740 174.600 -0.014 0.000 0.997 58 S CA 1.223 59.347 58.200 -0.126 0.000 0.949 58 S CB -0.812 62.407 63.200 0.031 0.000 0.766 58 S HN 1.264 nan 8.310 nan 0.000 0.517 59 W N -0.660 120.701 121.300 0.101 0.000 3.278 59 W HA 0.456 5.116 4.660 -0.000 0.000 0.308 59 W C 1.340 177.889 176.519 0.050 0.000 1.253 59 W CA -1.196 56.193 57.345 0.074 0.000 1.759 59 W CB -0.745 28.737 29.460 0.036 0.000 1.093 59 W HN 0.120 nan 8.180 nan 0.000 0.648 60 Y N 0.629 120.701 120.300 -0.381 0.000 2.014 60 Y HA -0.300 4.250 4.550 -0.000 0.000 0.272 60 Y C 1.844 177.589 175.900 -0.258 0.000 1.164 60 Y CA 2.739 60.643 58.100 -0.326 0.000 1.114 60 Y CB -0.830 37.339 38.460 -0.484 0.000 0.961 60 Y HN 0.002 nan 8.280 nan 0.000 0.489 61 W N 0.009 121.373 121.300 0.106 0.000 2.425 61 W HA -0.082 4.578 4.660 -0.000 0.000 0.277 61 W C 2.394 178.932 176.519 0.031 0.000 1.231 61 W CA 1.212 58.595 57.345 0.064 0.000 1.248 61 W CB -0.288 29.253 29.460 0.135 0.000 1.117 61 W HN 0.148 nan 8.180 nan 0.000 0.568 62 E N 0.964 121.288 120.200 0.207 0.000 2.208 62 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 62 E C 1.933 178.593 176.600 0.101 0.000 0.988 62 E CA 1.243 57.745 56.400 0.171 0.000 0.828 62 E CB -0.150 29.657 29.700 0.180 0.000 0.763 62 E HN 0.113 nan 8.360 nan 0.000 0.478 63 K N -0.006 120.421 120.400 0.045 0.000 2.228 63 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 63 K C 1.680 178.247 176.600 -0.056 0.000 1.051 63 K CA 0.759 57.047 56.287 0.002 0.000 0.960 63 K CB 0.150 32.666 32.500 0.027 0.000 0.743 63 K HN 0.062 nan 8.250 nan 0.000 0.458 64 E N 0.160 120.274 120.200 -0.143 0.000 2.072 64 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 64 E C 1.898 178.528 176.600 0.049 0.000 0.985 64 E CA 1.363 57.719 56.400 -0.072 0.000 0.801 64 E CB -0.178 29.440 29.700 -0.136 0.000 0.750 64 E HN 0.299 nan 8.360 nan 0.000 0.452 65 T N 0.937 115.561 114.554 0.117 0.000 2.746 65 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 65 T C 2.155 176.902 174.700 0.077 0.000 1.039 65 T CA 2.193 64.391 62.100 0.164 0.000 1.142 65 T CB -0.446 68.548 68.868 0.210 0.000 0.866 65 T HN 0.419 nan 8.240 nan 0.000 0.444 66 T N 0.622 115.205 114.554 0.047 0.000 2.821 66 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 66 T C 1.560 176.234 174.700 -0.042 0.000 1.046 66 T CA 1.226 63.333 62.100 0.011 0.000 1.139 66 T CB -0.429 68.448 68.868 0.015 0.000 0.871 66 T HN 0.182 nan 8.240 nan 0.000 0.454 67 D N 1.405 121.780 120.400 -0.042 0.000 2.144 67 D HA 0.041 4.681 4.640 -0.000 0.000 0.199 67 D C 2.105 178.274 176.300 -0.220 0.000 0.984 67 D CA 0.714 54.662 54.000 -0.086 0.000 0.834 67 D CB -0.332 40.498 40.800 0.050 0.000 0.955 67 D HN 0.366 nan 8.370 nan 0.000 0.465 68 L N 0.540 121.620 121.223 -0.237 0.000 2.156 68 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 68 L C 2.344 178.950 176.870 -0.440 0.000 1.095 68 L CA 0.802 55.384 54.840 -0.430 0.000 0.770 68 L CB -0.089 41.573 42.059 -0.661 0.000 0.914 68 L HN -0.063 nan 8.230 nan 0.000 0.439 69 K N -0.604 119.652 120.400 -0.240 0.000 2.097 69 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 69 K C 2.330 178.823 176.600 -0.179 0.000 1.049 69 K CA 1.237 57.464 56.287 -0.100 0.000 0.933 69 K CB -0.146 32.361 32.500 0.011 0.000 0.717 69 K HN 0.146 nan 8.250 nan 0.000 0.442 70 S N 1.234 116.816 115.700 -0.198 0.000 2.353 70 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 70 S C 1.837 176.257 174.600 -0.299 0.000 1.035 70 S CA 1.501 59.572 58.200 -0.215 0.000 1.025 70 S CB -0.040 63.037 63.200 -0.205 0.000 0.902 70 S HN 0.219 nan 8.310 nan 0.000 0.440 71 K N 1.028 121.205 120.400 -0.372 0.000 2.152 71 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 71 K C 2.165 178.399 176.600 -0.610 0.000 1.048 71 K CA 1.304 57.340 56.287 -0.419 0.000 0.933 71 K CB -0.124 32.133 32.500 -0.405 0.000 0.721 71 K HN 0.446 nan 8.250 nan 0.000 0.447 72 E N 0.880 120.580 120.200 -0.835 0.000 2.058 72 E HA -0.338 4.012 4.350 -0.000 0.000 0.194 72 E C 2.156 178.399 176.600 -0.595 0.000 0.997 72 E CA 1.623 57.251 56.400 -1.287 0.000 0.801 72 E CB 0.013 29.291 29.700 -0.704 0.000 0.746 72 E HN 0.375 nan 8.360 nan 0.000 0.450 73 Q N 0.401 120.004 119.800 -0.330 0.000 2.096 73 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 73 Q C 2.352 178.281 176.000 -0.118 0.000 0.982 73 Q CA 1.720 57.420 55.803 -0.172 0.000 0.850 73 Q CB -0.174 28.485 28.738 -0.132 0.000 0.901 73 Q HN 0.395 nan 8.270 nan 0.000 0.422 74 L N -0.437 120.683 121.223 -0.172 0.000 2.083 74 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 74 L C 2.227 179.184 176.870 0.145 0.000 1.083 74 L CA 0.979 55.718 54.840 -0.168 0.000 0.752 74 L CB -0.373 41.325 42.059 -0.601 0.000 0.899 74 L HN 0.244 nan 8.230 nan 0.000 0.433 75 F N -0.253 119.641 119.950 -0.093 0.000 2.163 75 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 75 F C 2.251 178.102 175.800 0.085 0.000 1.094 75 F CA 1.129 59.194 58.000 0.107 0.000 1.290 75 F CB -0.446 38.627 39.000 0.121 0.000 1.017 75 F HN -0.108 nan 8.300 nan 0.000 0.483 76 L N -0.619 120.711 121.223 0.177 0.000 2.093 76 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 76 L C 2.284 179.202 176.870 0.079 0.000 1.085 76 L CA 1.399 56.316 54.840 0.127 0.000 0.755 76 L CB -0.604 41.499 42.059 0.073 0.000 0.904 76 L HN 0.118 nan 8.230 nan 0.000 0.435 77 E N 0.064 120.303 120.200 0.064 0.000 2.072 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 77 E C 2.287 178.887 176.600 0.001 0.000 0.985 77 E CA 1.140 57.560 56.400 0.035 0.000 0.801 77 E CB -0.080 29.645 29.700 0.043 0.000 0.750 77 E HN 0.451 nan 8.360 nan 0.000 0.452 78 A N 0.978 123.814 122.820 0.027 0.000 1.940 78 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 78 A C 2.087 179.560 177.584 -0.186 0.000 1.176 78 A CA 1.080 53.037 52.037 -0.134 0.000 0.631 78 A CB -0.486 18.405 19.000 -0.181 0.000 0.814 78 A HN 0.207 nan 8.150 nan 0.000 0.446 79 I N -0.211 120.303 120.570 -0.092 0.000 2.252 79 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 79 I C 2.568 178.612 176.117 -0.122 0.000 1.102 79 I CA 1.416 62.650 61.300 -0.110 0.000 1.385 79 I CB -1.054 36.969 38.000 0.037 0.000 1.064 79 I HN 0.423 nan 8.210 nan 0.000 0.414 80 R N 0.021 120.487 120.500 -0.058 0.000 2.120 80 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 80 R C 2.167 178.413 176.300 -0.089 0.000 1.123 80 R CA 1.650 57.724 56.100 -0.044 0.000 0.975 80 R CB -0.816 29.476 30.300 -0.014 0.000 0.866 80 R HN 0.336 nan 8.270 nan 0.000 0.446 81 T N 2.120 116.596 114.554 -0.130 0.000 2.708 81 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 81 T C 2.007 176.584 174.700 -0.204 0.000 1.037 81 T CA 1.042 63.052 62.100 -0.150 0.000 1.146 81 T CB -0.194 68.569 68.868 -0.175 0.000 0.865 81 T HN 0.110 nan 8.240 nan 0.000 0.435 82 L N 0.671 121.690 121.223 -0.340 0.000 2.079 82 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 82 L C 2.642 179.300 176.870 -0.353 0.000 1.081 82 L CA 1.418 55.942 54.840 -0.526 0.000 0.752 82 L CB -0.504 40.896 42.059 -1.099 0.000 0.896 82 L HN 0.311 nan 8.230 nan 0.000 0.433 83 E N -0.441 119.637 120.200 -0.202 0.000 2.338 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 83 E C 1.703 178.323 176.600 0.035 0.000 1.007 83 E CA 0.565 56.999 56.400 0.056 0.000 0.849 83 E CB 0.003 29.747 29.700 0.073 0.000 0.774 83 E HN 0.501 nan 8.360 nan 0.000 0.506 84 N N -0.304 118.380 118.700 -0.026 0.000 2.409 84 N HA -0.029 4.711 4.740 -0.000 0.000 0.174 84 N C 1.172 176.674 175.510 -0.013 0.000 1.037 84 N CA 0.380 53.421 53.050 -0.016 0.000 0.898 84 N CB 0.364 38.831 38.487 -0.034 0.000 1.010 84 N HN 0.176 nan 8.380 nan 0.000 0.445 85 Q N -0.288 119.495 119.800 -0.028 0.000 2.280 85 Q HA 0.325 4.665 4.340 -0.000 0.000 0.228 85 Q C 0.077 176.086 176.000 0.014 0.000 0.857 85 Q CA 0.349 56.141 55.803 -0.018 0.000 0.939 85 Q CB 1.738 30.449 28.738 -0.045 0.000 1.114 85 Q HN 0.222 nan 8.270 nan 0.000 0.514 86 I N 0.489 121.090 120.570 0.052 0.000 2.969 86 I HA 0.331 4.501 4.170 -0.000 0.000 0.307 86 I C -0.842 175.376 176.117 0.167 0.000 1.149 86 I CA -1.217 60.156 61.300 0.122 0.000 1.008 86 I CB 2.195 40.316 38.000 0.202 0.000 1.232 86 I HN -0.069 nan 8.210 nan 0.000 0.435 87 N N 2.114 120.880 118.700 0.110 0.000 2.443 87 N HA 0.743 5.483 4.740 -0.000 0.000 0.295 87 N C -0.011 175.478 175.510 -0.035 0.000 1.076 87 N CA 0.223 53.305 53.050 0.053 0.000 0.919 87 N CB 2.016 40.511 38.487 0.012 0.000 1.176 87 N HN 0.975 nan 8.380 nan 0.000 0.487 88 G N 0.039 108.787 108.800 -0.087 0.000 2.316 88 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.349 88 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.349 88 G C -1.147 173.524 174.900 -0.382 0.000 1.274 88 G CA -0.560 44.368 45.100 -0.288 0.000 1.018 88 G HN 0.627 nan 8.290 nan 0.000 0.486 89 T N -1.637 112.580 114.554 -0.563 0.000 2.930 89 T HA 0.852 5.202 4.350 -0.000 0.000 0.290 89 T C -0.837 173.431 174.700 -0.721 0.000 1.052 89 T CA -0.691 61.190 62.100 -0.366 0.000 1.017 89 T CB 2.170 70.956 68.868 -0.137 0.000 1.137 89 T HN 0.890 nan 8.240 nan 0.000 0.511 90 F N -0.629 119.311 119.950 -0.016 0.000 2.629 90 F HA 0.678 5.205 4.527 -0.000 0.000 0.316 90 F C 0.078 175.881 175.800 0.005 0.000 1.081 90 F CA -0.920 57.059 58.000 -0.036 0.000 0.954 90 F CB 2.601 41.558 39.000 -0.071 0.000 1.337 90 F HN 0.540 nan 8.300 nan 0.000 0.474 91 T N 3.198 117.870 114.554 0.195 0.000 2.890 91 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 91 T C -1.282 173.489 174.700 0.117 0.000 0.993 91 T CA -0.422 61.767 62.100 0.147 0.000 0.979 91 T CB 0.962 69.893 68.868 0.105 0.000 0.967 91 T HN 0.426 nan 8.240 nan 0.000 0.441 92 L N 3.835 125.148 121.223 0.150 0.000 2.296 92 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 92 L C -0.624 176.432 176.870 0.310 0.000 1.023 92 L CA -0.507 54.426 54.840 0.155 0.000 0.812 92 L CB 1.588 43.696 42.059 0.083 0.000 1.223 92 L HN 0.674 nan 8.230 nan 0.000 0.421 93 Q N 2.428 122.431 119.800 0.338 0.000 2.413 93 Q HA 0.725 5.065 4.340 -0.000 0.000 0.276 93 Q C -0.680 175.627 176.000 0.512 0.000 1.099 93 Q CA -0.742 55.285 55.803 0.373 0.000 0.814 93 Q CB 2.787 31.627 28.738 0.170 0.000 1.379 93 Q HN 0.782 nan 8.270 nan 0.000 0.436 94 G N 0.671 109.730 108.800 0.432 0.000 2.667 94 G HA2 0.633 4.593 3.960 -0.000 0.000 0.298 94 G HA3 0.633 4.593 3.960 -0.000 0.000 0.298 94 G C -2.137 172.762 174.900 -0.002 0.000 1.377 94 G CA -0.433 44.803 45.100 0.226 0.000 0.964 94 G HN 0.370 nan 8.290 nan 0.000 0.493 95 L N 2.046 123.173 121.223 -0.160 0.000 2.372 95 L HA 0.667 5.006 4.340 -0.000 0.000 0.273 95 L C -1.088 175.763 176.870 -0.032 0.000 0.989 95 L CA -0.603 54.201 54.840 -0.059 0.000 0.841 95 L CB 1.235 43.245 42.059 -0.082 0.000 1.225 95 L HN 0.351 nan 8.230 nan 0.000 0.414 96 L N 4.833 126.131 121.223 0.125 0.000 2.410 96 L HA 0.968 5.308 4.340 -0.000 0.000 0.270 96 L C 0.159 177.258 176.870 0.382 0.000 0.983 96 L CA -0.340 54.622 54.840 0.203 0.000 0.822 96 L CB 1.419 43.582 42.059 0.174 0.000 1.285 96 L HN 0.751 nan 8.230 nan 0.000 0.409 97 G N 1.258 110.248 108.800 0.317 0.000 2.341 97 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 97 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 97 G C -1.554 173.460 174.900 0.189 0.000 1.274 97 G CA 0.092 45.380 45.100 0.315 0.000 0.853 97 G HN 0.941 nan 8.290 nan 0.000 0.493 98 C N -1.581 117.800 119.300 0.136 0.000 3.295 98 C HA 0.930 5.390 4.460 -0.000 0.000 0.341 98 C C -1.130 173.896 174.990 0.061 0.000 1.418 98 C CA -0.656 58.414 59.018 0.086 0.000 1.240 98 C CB 1.176 28.954 27.740 0.064 0.000 1.562 98 C HN 1.131 nan 8.230 nan 0.000 0.457 99 E N 0.061 120.288 120.200 0.045 0.000 2.393 99 E HA 0.651 5.001 4.350 -0.000 0.000 0.273 99 E C -1.412 175.203 176.600 0.025 0.000 0.918 99 E CA -0.682 55.738 56.400 0.034 0.000 0.773 99 E CB 2.088 31.807 29.700 0.032 0.000 1.275 99 E HN 0.685 nan 8.360 nan 0.000 0.451 100 L N 1.983 123.218 121.223 0.020 0.000 2.292 100 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 100 L C 0.256 177.134 176.870 0.013 0.000 1.065 100 L CA -0.552 54.297 54.840 0.015 0.000 0.806 100 L CB 1.214 43.281 42.059 0.014 0.000 1.175 100 L HN 0.558 nan 8.230 nan 0.000 0.431 101 A N 4.832 127.659 122.820 0.011 0.000 2.272 101 A HA 0.473 4.793 4.320 -0.000 0.000 0.275 101 A C -1.629 175.960 177.584 0.008 0.000 1.096 101 A CA -1.234 50.808 52.037 0.009 0.000 0.822 101 A CB -0.057 18.947 19.000 0.007 0.000 1.088 101 A HN 0.627 nan 8.150 nan 0.000 0.495 102 P HA -0.158 nan 4.420 nan 0.000 0.218 102 P C 0.339 177.642 177.300 0.005 0.000 1.146 102 P CA 1.718 64.822 63.100 0.006 0.000 0.813 102 P CB -0.017 31.686 31.700 0.004 0.000 0.778 103 D N -2.603 117.800 120.400 0.004 0.000 2.328 103 D HA -0.026 4.614 4.640 -0.000 0.000 0.226 103 D C 0.333 176.635 176.300 0.004 0.000 1.066 103 D CA -0.195 53.807 54.000 0.004 0.000 0.861 103 D CB -0.920 39.881 40.800 0.003 0.000 0.912 103 D HN -0.008 nan 8.370 nan 0.000 0.521 104 N N -0.971 117.732 118.700 0.005 0.000 2.984 104 N HA -0.183 4.557 4.740 -0.000 0.000 0.227 104 N C -0.141 175.371 175.510 0.004 0.000 0.903 104 N CA 0.926 53.980 53.050 0.005 0.000 0.995 104 N CB -1.750 36.740 38.487 0.005 0.000 1.065 104 N HN 0.361 nan 8.380 nan 0.000 0.585 105 S N -0.201 115.502 115.700 0.004 0.000 2.608 105 S HA 0.396 4.866 4.470 -0.000 0.000 0.261 105 S C 0.451 175.055 174.600 0.006 0.000 1.314 105 S CA 0.162 58.364 58.200 0.004 0.000 0.992 105 S CB 1.346 64.547 63.200 0.003 0.000 0.935 105 S HN 0.293 nan 8.310 nan 0.000 0.564 106 S N 1.637 117.341 115.700 0.007 0.000 2.554 106 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 106 S C -1.104 173.507 174.600 0.017 0.000 1.242 106 S CA -0.768 57.440 58.200 0.013 0.000 1.051 106 S CB 0.222 63.430 63.200 0.014 0.000 0.986 106 S HN 0.548 nan 8.310 nan 0.000 0.502 107 L N 6.761 127.998 121.223 0.024 0.000 2.384 107 L HA 0.513 4.853 4.340 -0.000 0.000 0.261 107 L C -2.100 174.794 176.870 0.041 0.000 1.024 107 L CA -2.058 52.798 54.840 0.026 0.000 0.899 107 L CB 0.945 43.018 42.059 0.023 0.000 1.243 107 L HN 0.567 nan 8.230 nan 0.000 0.449 108 P HA 0.418 nan 4.420 nan 0.000 0.278 108 P C -0.662 176.685 177.300 0.078 0.000 1.258 108 P CA -0.220 62.925 63.100 0.074 0.000 0.811 108 P CB 1.776 33.526 31.700 0.084 0.000 1.063 109 T N 0.067 114.685 114.554 0.106 0.000 2.971 109 T HA 0.643 4.993 4.350 -0.000 0.000 0.304 109 T C -1.126 173.640 174.700 0.110 0.000 1.038 109 T CA -0.306 61.851 62.100 0.094 0.000 1.007 109 T CB 1.286 70.204 68.868 0.084 0.000 1.055 109 T HN 0.518 nan 8.240 nan 0.000 0.451 110 A N 2.817 125.692 122.820 0.091 0.000 2.667 110 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 110 A C -1.068 176.510 177.584 -0.011 0.000 1.123 110 A CA -0.589 51.481 52.037 0.056 0.000 0.832 110 A CB 0.559 19.729 19.000 0.283 0.000 1.396 110 A HN 0.672 nan 8.150 nan 0.000 0.401 111 V N 0.927 120.695 119.914 -0.245 0.000 2.962 111 V HA 0.825 4.945 4.120 -0.000 0.000 0.313 111 V C -0.888 174.966 176.094 -0.400 0.000 1.099 111 V CA -0.820 61.392 62.300 -0.145 0.000 0.971 111 V CB 1.835 33.662 31.823 0.006 0.000 1.028 111 V HN 0.684 nan 8.190 nan 0.000 0.430 112 F N 0.723 120.780 119.950 0.178 0.000 2.588 112 F HA 0.933 5.460 4.527 -0.000 0.000 0.314 112 F C 0.259 176.242 175.800 0.305 0.000 1.069 112 F CA -0.661 57.471 58.000 0.219 0.000 0.931 112 F CB 2.295 41.396 39.000 0.168 0.000 1.260 112 F HN 0.740 nan 8.300 nan 0.000 0.465 113 A N 1.733 124.901 122.820 0.580 0.000 2.539 113 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 113 A C -2.353 175.338 177.584 0.177 0.000 1.073 113 A CA -0.660 51.648 52.037 0.451 0.000 0.700 113 A CB 1.868 20.995 19.000 0.212 0.000 1.296 113 A HN 0.720 nan 8.150 nan 0.000 0.405 114 L N 1.606 122.716 121.223 -0.189 0.000 2.376 114 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 114 L C -0.241 176.494 176.870 -0.225 0.000 0.987 114 L CA 0.108 54.703 54.840 -0.408 0.000 0.828 114 L CB 0.990 42.425 42.059 -1.039 0.000 1.249 114 L HN 0.733 nan 8.230 nan 0.000 0.409 115 N N 4.264 122.904 118.700 -0.100 0.000 2.727 115 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 115 N C 0.890 176.354 175.510 -0.076 0.000 1.048 115 N CA 1.478 54.481 53.050 -0.078 0.000 0.714 115 N CB -1.184 37.236 38.487 -0.112 0.000 0.959 115 N HN 1.219 nan 8.380 nan 0.000 0.544 116 G N -1.547 107.228 108.800 -0.042 0.000 2.175 116 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.244 116 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.244 116 G C -0.379 174.504 174.900 -0.028 0.000 0.982 116 G CA 0.422 45.507 45.100 -0.024 0.000 0.641 116 G HN 0.587 nan 8.290 nan 0.000 0.527 117 E N 0.071 120.237 120.200 -0.057 0.000 2.340 117 E HA 0.459 4.808 4.350 -0.000 0.000 0.273 117 E C -0.571 176.049 176.600 0.033 0.000 0.891 117 E CA -0.987 55.388 56.400 -0.042 0.000 0.757 117 E CB 1.997 31.613 29.700 -0.140 0.000 1.231 117 E HN 0.283 nan 8.360 nan 0.000 0.439 118 E N 1.703 121.970 120.200 0.111 0.000 2.452 118 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 118 E C -0.569 176.213 176.600 0.305 0.000 0.987 118 E CA 0.269 56.803 56.400 0.224 0.000 0.926 118 E CB 0.316 30.133 29.700 0.195 0.000 0.934 118 E HN 0.575 nan 8.360 nan 0.000 0.452 119 F N 3.655 123.669 119.950 0.108 0.000 3.031 119 F HA 0.393 4.920 4.527 -0.000 0.000 0.365 119 F C -0.856 175.089 175.800 0.240 0.000 1.128 119 F CA -0.662 57.430 58.000 0.154 0.000 1.068 119 F CB 0.245 39.194 39.000 -0.085 0.000 1.280 119 F HN 0.377 nan 8.300 nan 0.000 0.529 120 M N 0.966 120.432 119.600 -0.224 0.000 2.605 120 M HA 0.520 5.000 4.480 -0.000 0.000 0.281 120 M C -1.866 174.555 176.300 0.202 0.000 1.166 120 M CA -0.296 54.867 55.300 -0.230 0.000 0.875 120 M CB 2.200 34.287 32.600 -0.856 0.000 1.732 120 M HN 0.142 nan 8.290 nan 0.000 0.504 121 R N 1.477 122.153 120.500 0.294 0.000 2.836 121 R HA 0.751 5.091 4.340 -0.000 0.000 0.269 121 R C -2.154 174.448 176.300 0.503 0.000 1.010 121 R CA -0.586 55.752 56.100 0.398 0.000 0.930 121 R CB 2.393 32.818 30.300 0.209 0.000 1.218 121 R HN 0.621 nan 8.270 nan 0.000 0.473 122 F N 1.923 122.049 119.950 0.294 0.000 2.536 122 F HA 0.408 4.935 4.527 -0.000 0.000 0.322 122 F C -1.085 174.702 175.800 -0.022 0.000 1.144 122 F CA -0.804 57.234 58.000 0.064 0.000 0.924 122 F CB 1.436 40.500 39.000 0.106 0.000 1.181 122 F HN 0.309 nan 8.300 nan 0.000 0.438 123 N N 8.184 126.409 118.700 -0.791 0.000 2.439 123 N HA 0.341 5.081 4.740 -0.000 0.000 0.249 123 N C -2.041 172.904 175.510 -0.942 0.000 1.003 123 N CA -2.572 50.114 53.050 -0.606 0.000 0.942 123 N CB 1.615 39.880 38.487 -0.369 0.000 1.115 123 N HN 0.342 nan 8.380 nan 0.000 0.505 124 P HA -0.020 nan 4.420 nan 0.000 0.229 124 P C 0.581 177.768 177.300 -0.189 0.000 1.160 124 P CA 0.776 63.703 63.100 -0.288 0.000 0.777 124 P CB 0.502 32.239 31.700 0.062 0.000 0.814 125 R N -0.215 120.173 120.500 -0.186 0.000 2.240 125 R HA 0.061 4.401 4.340 -0.000 0.000 0.203 125 R C 1.751 177.968 176.300 -0.138 0.000 1.011 125 R CA 1.664 57.693 56.100 -0.119 0.000 1.007 125 R CB -0.578 29.669 30.300 -0.087 0.000 0.911 125 R HN 0.330 nan 8.270 nan 0.000 0.468 126 T N -4.669 109.754 114.554 -0.218 0.000 2.975 126 T HA 0.202 4.552 4.350 -0.000 0.000 0.261 126 T C 1.264 175.827 174.700 -0.228 0.000 0.984 126 T CA 0.480 62.466 62.100 -0.189 0.000 0.911 126 T CB 1.017 69.782 68.868 -0.172 0.000 1.127 126 T HN 0.264 nan 8.240 nan 0.000 0.514 127 G N 1.282 109.852 108.800 -0.383 0.000 2.160 127 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 127 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 127 G C -0.197 174.459 174.900 -0.407 0.000 1.008 127 G CA 0.163 45.053 45.100 -0.351 0.000 0.724 127 G HN 0.755 nan 8.290 nan 0.000 0.514 128 N N -1.046 117.315 118.700 -0.565 0.000 2.335 128 N HA 0.667 5.407 4.740 -0.000 0.000 0.304 128 N C -0.286 175.051 175.510 -0.289 0.000 1.135 128 N CA -0.832 52.038 53.050 -0.301 0.000 0.817 128 N CB 1.109 39.526 38.487 -0.116 0.000 1.294 128 N HN 0.185 nan 8.380 nan 0.000 0.497 129 W N 1.132 122.517 121.300 0.141 0.000 2.496 129 W HA 0.468 5.128 4.660 -0.000 0.000 0.327 129 W C 0.023 176.566 176.519 0.041 0.000 1.086 129 W CA -0.535 56.908 57.345 0.164 0.000 1.222 129 W CB 1.439 30.998 29.460 0.164 0.000 1.304 129 W HN 0.519 nan 8.180 nan 0.000 0.547 130 S N 1.467 117.305 115.700 0.230 0.000 2.697 130 S HA 0.993 5.463 4.470 -0.000 0.000 0.289 130 S C -0.430 174.218 174.600 0.080 0.000 1.149 130 S CA -0.364 57.904 58.200 0.113 0.000 0.850 130 S CB 2.665 65.905 63.200 0.067 0.000 1.151 130 S HN 0.967 nan 8.310 nan 0.000 0.491 131 G N 0.124 108.955 108.800 0.053 0.000 2.350 131 G HA2 0.384 4.344 3.960 -0.000 0.000 0.304 131 G HA3 0.384 4.344 3.960 -0.000 0.000 0.304 131 G C -1.697 173.223 174.900 0.034 0.000 1.421 131 G CA -0.369 44.772 45.100 0.069 0.000 0.934 131 G HN 0.954 nan 8.290 nan 0.000 0.632 132 E N -0.594 119.605 120.200 -0.003 0.000 3.846 132 E HA 0.421 4.771 4.350 -0.000 0.000 0.216 132 E C -1.276 175.038 176.600 -0.477 0.000 1.092 132 E CA -0.570 55.693 56.400 -0.230 0.000 1.370 132 E CB 0.700 30.197 29.700 -0.337 0.000 1.227 132 E HN 0.420 nan 8.360 nan 0.000 0.442 133 W N -0.005 121.335 121.300 0.067 0.000 3.083 133 W HA 0.330 4.990 4.660 -0.000 0.000 0.333 133 W C -2.074 174.480 176.519 0.058 0.000 1.217 133 W CA -2.083 55.309 57.345 0.078 0.000 1.170 133 W CB 0.841 30.382 29.460 0.134 0.000 1.437 133 W HN -0.130 nan 8.180 nan 0.000 0.557 134 P HA -0.210 nan 4.420 nan 0.000 0.218 134 P C 1.173 178.545 177.300 0.121 0.000 1.148 134 P CA 1.889 65.076 63.100 0.145 0.000 0.822 134 P CB 0.317 32.087 31.700 0.115 0.000 0.784 135 E N -0.841 119.459 120.200 0.167 0.000 2.152 135 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 135 E C 1.683 178.401 176.600 0.196 0.000 0.983 135 E CA 1.242 57.697 56.400 0.092 0.000 0.818 135 E CB -1.692 27.988 29.700 -0.034 0.000 0.758 135 E HN 0.248 nan 8.360 nan 0.000 0.467 136 T N 2.116 116.861 114.554 0.318 0.000 2.737 136 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 136 T C 1.295 175.968 174.700 -0.045 0.000 1.040 136 T CA 1.764 63.932 62.100 0.115 0.000 1.142 136 T CB -0.205 68.735 68.868 0.121 0.000 0.861 136 T HN 0.110 nan 8.240 nan 0.000 0.456 137 D N 0.663 121.059 120.400 -0.006 0.000 2.149 137 D HA 0.064 4.703 4.640 -0.000 0.000 0.201 137 D C 2.103 178.334 176.300 -0.115 0.000 0.972 137 D CA 0.565 54.532 54.000 -0.055 0.000 0.835 137 D CB -0.267 40.521 40.800 -0.021 0.000 0.966 137 D HN 0.375 nan 8.370 nan 0.000 0.476 138 I N 0.375 120.875 120.570 -0.116 0.000 2.163 138 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 138 I C 2.377 178.316 176.117 -0.296 0.000 1.081 138 I CA 0.730 61.927 61.300 -0.173 0.000 1.353 138 I CB -0.245 37.657 38.000 -0.162 0.000 1.054 138 I HN -0.109 nan 8.210 nan 0.000 0.407 139 V N 1.040 120.721 119.914 -0.388 0.000 2.323 139 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 139 V C 2.644 178.176 176.094 -0.937 0.000 1.041 139 V CA 2.073 63.927 62.300 -0.744 0.000 1.025 139 V CB -1.512 29.824 31.823 -0.812 0.000 0.656 139 V HN 0.553 nan 8.190 nan 0.000 0.451 140 G N 0.092 108.476 108.800 -0.693 0.000 2.476 140 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 140 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 140 G C 1.401 176.078 174.900 -0.371 0.000 1.164 140 G CA 1.341 46.095 45.100 -0.578 0.000 0.768 140 G HN 0.616 nan 8.290 nan 0.000 0.560 141 N N -0.168 118.379 118.700 -0.255 0.000 2.166 141 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 141 N C 2.103 177.519 175.510 -0.158 0.000 1.019 141 N CA 0.905 53.866 53.050 -0.149 0.000 0.856 141 N CB -0.141 38.277 38.487 -0.116 0.000 0.993 141 N HN 0.291 nan 8.380 nan 0.000 0.426 142 L N 0.038 121.110 121.223 -0.251 0.000 2.017 142 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 142 L C 1.440 178.265 176.870 -0.075 0.000 1.073 142 L CA 1.405 56.132 54.840 -0.188 0.000 0.745 142 L CB -0.360 41.535 42.059 -0.273 0.000 0.894 142 L HN 0.263 nan 8.230 nan 0.000 0.432 143 W N -0.678 120.381 121.300 -0.400 0.000 2.595 143 W HA 0.008 4.668 4.660 -0.000 0.000 0.257 143 W C 2.183 178.528 176.519 -0.290 0.000 1.267 143 W CA 0.446 57.496 57.345 -0.491 0.000 1.300 143 W CB -0.732 28.107 29.460 -1.035 0.000 1.120 143 W HN 0.242 nan 8.180 nan 0.000 0.618 144 M N -0.395 119.218 119.600 0.023 0.000 2.561 144 M HA -0.019 4.461 4.480 -0.000 0.000 0.238 144 M C 1.721 178.079 176.300 0.097 0.000 1.131 144 M CA 0.636 56.025 55.300 0.148 0.000 1.046 144 M CB 0.032 32.722 32.600 0.149 0.000 1.532 144 M HN -0.241 nan 8.290 nan 0.000 0.497 145 K N 0.044 120.476 120.400 0.052 0.000 2.280 145 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 145 K C 0.197 176.823 176.600 0.043 0.000 1.047 145 K CA 0.880 57.188 56.287 0.035 0.000 0.942 145 K CB 0.201 32.710 32.500 0.015 0.000 0.739 145 K HN 0.135 nan 8.250 nan 0.000 0.457 146 Q N -0.991 118.844 119.800 0.059 0.000 2.337 146 Q HA 0.172 4.512 4.340 -0.000 0.000 0.264 146 Q C -2.254 173.794 176.000 0.080 0.000 1.007 146 Q CA -1.844 53.989 55.803 0.051 0.000 0.727 146 Q CB 1.789 30.543 28.738 0.026 0.000 1.256 146 Q HN -0.175 nan 8.270 nan 0.000 0.467 147 P HA -0.225 nan 4.420 nan 0.000 0.219 147 P C 0.542 177.892 177.300 0.082 0.000 1.144 147 P CA 1.061 64.218 63.100 0.095 0.000 0.806 147 P CB 0.482 32.223 31.700 0.068 0.000 0.771 148 E N -0.657 119.574 120.200 0.053 0.000 2.153 148 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 148 E C 1.988 178.606 176.600 0.031 0.000 0.988 148 E CA 1.134 57.553 56.400 0.032 0.000 0.811 148 E CB -0.381 29.325 29.700 0.010 0.000 0.746 148 E HN 0.177 nan 8.360 nan 0.000 0.466 149 A N 1.709 124.559 122.820 0.049 0.000 1.859 149 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 149 A C 2.464 180.086 177.584 0.063 0.000 1.198 149 A CA 2.347 54.406 52.037 0.037 0.000 0.629 149 A CB -0.829 18.208 19.000 0.062 0.000 0.830 149 A HN 0.306 nan 8.150 nan 0.000 0.446 150 A N -0.622 122.299 122.820 0.169 0.000 1.908 150 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 150 A C 2.266 179.886 177.584 0.059 0.000 1.181 150 A CA 1.769 53.832 52.037 0.044 0.000 0.627 150 A CB -0.520 18.531 19.000 0.084 0.000 0.818 150 A HN 0.564 nan 8.150 nan 0.000 0.445 151 R N -0.669 119.866 120.500 0.059 0.000 2.096 151 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 151 R C 2.153 178.475 176.300 0.037 0.000 1.127 151 R CA 1.665 57.794 56.100 0.050 0.000 0.968 151 R CB -0.203 30.118 30.300 0.035 0.000 0.861 151 R HN 0.506 nan 8.270 nan 0.000 0.440 152 K N 0.070 120.475 120.400 0.009 0.000 2.167 152 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 152 K C 1.929 178.529 176.600 -0.000 0.000 1.052 152 K CA 0.762 57.048 56.287 -0.002 0.000 0.956 152 K CB 0.198 32.675 32.500 -0.038 0.000 0.735 152 K HN 0.066 nan 8.250 nan 0.000 0.451 153 E N 0.469 120.625 120.200 -0.073 0.000 2.072 153 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 153 E C 2.071 178.728 176.600 0.095 0.000 0.985 153 E CA 0.948 57.267 56.400 -0.135 0.000 0.801 153 E CB -0.084 29.295 29.700 -0.535 0.000 0.750 153 E HN 0.108 nan 8.360 nan 0.000 0.452 154 S N 0.947 116.750 115.700 0.172 0.000 2.368 154 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 154 S C 1.954 176.642 174.600 0.146 0.000 1.030 154 S CA 1.455 59.789 58.200 0.224 0.000 0.999 154 S CB -0.120 63.174 63.200 0.157 0.000 0.844 154 S HN 0.369 nan 8.310 nan 0.000 0.459 155 E N 0.082 120.348 120.200 0.110 0.000 2.072 155 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 155 E C 1.861 178.520 176.600 0.099 0.000 0.985 155 E CA 0.908 57.356 56.400 0.080 0.000 0.801 155 E CB -0.264 29.468 29.700 0.054 0.000 0.750 155 E HN 0.518 nan 8.360 nan 0.000 0.452 156 F N 1.202 121.140 119.950 -0.020 0.000 2.120 156 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 156 F C 1.811 177.612 175.800 0.002 0.000 1.095 156 F CA 1.628 59.604 58.000 -0.040 0.000 1.249 156 F CB -0.027 38.916 39.000 -0.095 0.000 0.995 156 F HN 0.025 nan 8.300 nan 0.000 0.480 157 L N -0.547 120.802 121.223 0.210 0.000 2.095 157 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 157 L C 2.118 179.018 176.870 0.050 0.000 1.080 157 L CA 0.815 55.738 54.840 0.139 0.000 0.759 157 L CB -0.502 41.695 42.059 0.231 0.000 0.914 157 L HN 0.162 nan 8.230 nan 0.000 0.439 158 L N -1.781 119.472 121.223 0.050 0.000 2.477 158 L HA 0.070 4.410 4.340 -0.000 0.000 0.220 158 L C 1.798 178.668 176.870 -0.001 0.000 1.106 158 L CA 0.449 55.303 54.840 0.024 0.000 0.851 158 L CB -0.184 41.892 42.059 0.029 0.000 0.994 158 L HN 0.191 nan 8.230 nan 0.000 0.462 159 T N -2.036 112.508 114.554 -0.016 0.000 3.272 159 T HA 0.030 4.380 4.350 -0.000 0.000 0.247 159 T C 1.955 176.621 174.700 -0.056 0.000 0.990 159 T CA 0.561 62.645 62.100 -0.026 0.000 1.213 159 T CB 0.296 69.156 68.868 -0.014 0.000 1.124 159 T HN 0.037 nan 8.240 nan 0.000 0.401 160 S N 1.398 117.041 115.700 -0.096 0.000 2.353 160 S HA -0.162 4.307 4.470 -0.000 0.000 0.222 160 S C 2.356 176.850 174.600 -0.176 0.000 1.035 160 S CA 1.155 59.268 58.200 -0.144 0.000 1.025 160 S CB -0.853 62.217 63.200 -0.216 0.000 0.902 160 S HN 0.516 nan 8.310 nan 0.000 0.440 161 C N 2.726 121.867 119.300 -0.265 0.000 2.359 161 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 161 C C -0.071 174.878 174.990 -0.068 0.000 1.192 161 C CA 1.465 60.375 59.018 -0.179 0.000 1.759 161 C CB -1.762 25.890 27.740 -0.147 0.000 2.038 161 C HN 0.477 nan 8.230 nan 0.000 0.448 162 P HA -0.137 nan 4.420 nan 0.000 0.218 162 P C 1.184 178.470 177.300 -0.024 0.000 1.148 162 P CA 1.622 64.708 63.100 -0.022 0.000 0.822 162 P CB -0.211 31.482 31.700 -0.013 0.000 0.784 163 E N -0.218 119.964 120.200 -0.030 0.000 2.031 163 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 163 E C 2.348 178.926 176.600 -0.036 0.000 0.994 163 E CA 1.024 57.412 56.400 -0.020 0.000 0.800 163 E CB -0.122 29.575 29.700 -0.005 0.000 0.752 163 E HN 0.124 nan 8.360 nan 0.000 0.447 164 R N 0.107 120.587 120.500 -0.033 0.000 2.073 164 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 164 R C 2.476 178.710 176.300 -0.110 0.000 1.134 164 R CA 0.963 57.029 56.100 -0.057 0.000 0.952 164 R CB -0.544 29.791 30.300 0.059 0.000 0.850 164 R HN 0.186 nan 8.270 nan 0.000 0.433 165 L N 1.125 122.333 121.223 -0.026 0.000 2.042 165 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 165 L C 2.082 178.946 176.870 -0.009 0.000 1.076 165 L CA 1.526 56.367 54.840 0.002 0.000 0.749 165 L CB -0.643 41.417 42.059 0.002 0.000 0.893 165 L HN 0.090 nan 8.230 nan 0.000 0.432 166 L N -0.235 120.971 121.223 -0.028 0.000 2.046 166 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 166 L C 2.411 179.254 176.870 -0.045 0.000 1.077 166 L CA 1.997 56.825 54.840 -0.020 0.000 0.747 166 L CB -1.539 40.510 42.059 -0.016 0.000 0.896 166 L HN 0.367 nan 8.230 nan 0.000 0.432 167 G N -2.280 106.452 108.800 -0.113 0.000 2.422 167 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 167 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 167 G C 1.466 176.249 174.900 -0.195 0.000 1.140 167 G CA 0.515 45.509 45.100 -0.177 0.000 0.775 167 G HN 0.466 nan 8.290 nan 0.000 0.545 168 H N -0.265 118.759 119.070 -0.078 0.000 2.395 168 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 168 H C 2.548 177.911 175.328 0.058 0.000 1.070 168 H CA 0.481 56.511 56.048 -0.030 0.000 1.356 168 H CB -0.140 29.529 29.762 -0.155 0.000 1.401 168 H HN 0.134 nan 8.280 nan 0.000 0.524 169 L N 1.231 122.535 121.223 0.135 0.000 2.127 169 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 169 L C 2.283 179.204 176.870 0.085 0.000 1.089 169 L CA 1.381 56.286 54.840 0.108 0.000 0.757 169 L CB -0.717 41.381 42.059 0.065 0.000 0.899 169 L HN 0.306 nan 8.230 nan 0.000 0.434 170 E N -0.730 119.503 120.200 0.054 0.000 2.022 170 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 170 E C 2.123 178.746 176.600 0.038 0.000 0.973 170 E CA 0.449 56.868 56.400 0.032 0.000 0.816 170 E CB 0.110 29.811 29.700 0.002 0.000 0.781 170 E HN 0.351 nan 8.360 nan 0.000 0.456 171 R N -0.472 120.049 120.500 0.035 0.000 2.236 171 R HA 0.049 4.389 4.340 -0.000 0.000 0.208 171 R C 1.574 177.925 176.300 0.084 0.000 1.036 171 R CA 0.846 56.971 56.100 0.041 0.000 1.001 171 R CB 0.185 30.491 30.300 0.010 0.000 0.896 171 R HN 0.061 nan 8.270 nan 0.000 0.464 172 G N 0.327 109.226 108.800 0.165 0.000 3.690 172 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.283 172 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.283 172 G C 0.867 175.809 174.900 0.071 0.000 1.057 172 G CA -0.554 44.630 45.100 0.140 0.000 0.821 172 G HN 0.120 nan 8.290 nan 0.000 0.526 173 R N -0.025 120.515 120.500 0.066 0.000 2.139 173 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 173 R C 2.226 178.550 176.300 0.039 0.000 1.145 173 R CA 1.623 57.761 56.100 0.063 0.000 0.976 173 R CB -0.081 30.248 30.300 0.047 0.000 0.866 173 R HN 0.418 nan 8.270 nan 0.000 0.449 174 Q N -0.267 119.523 119.800 -0.017 0.000 2.172 174 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 174 Q C 1.208 177.181 176.000 -0.045 0.000 0.964 174 Q CA 1.288 57.072 55.803 -0.031 0.000 0.855 174 Q CB 0.144 28.834 28.738 -0.079 0.000 0.918 174 Q HN 0.407 nan 8.270 nan 0.000 0.444 175 N N 0.112 118.718 118.700 -0.157 0.000 2.207 175 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 175 N C 1.455 177.016 175.510 0.085 0.000 1.020 175 N CA 0.657 53.575 53.050 -0.220 0.000 0.858 175 N CB -0.160 37.882 38.487 -0.742 0.000 0.991 175 N HN 0.134 nan 8.380 nan 0.000 0.427 176 L N 1.040 122.359 121.223 0.160 0.000 2.291 176 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 176 L C 1.465 178.498 176.870 0.273 0.000 1.120 176 L CA 1.351 56.359 54.840 0.281 0.000 0.799 176 L CB -0.548 41.665 42.059 0.257 0.000 0.925 176 L HN 0.161 nan 8.230 nan 0.000 0.446 177 E N -2.655 117.679 120.200 0.222 0.000 2.481 177 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 177 E C -0.019 176.738 176.600 0.263 0.000 1.027 177 E CA -0.464 56.057 56.400 0.201 0.000 0.900 177 E CB 0.207 29.984 29.700 0.128 0.000 0.993 177 E HN 0.303 nan 8.360 nan 0.000 0.482 178 W N 2.915 124.273 121.300 0.097 0.000 2.377 178 W HA -0.031 4.629 4.660 -0.000 0.000 0.341 178 W C -0.528 176.120 176.519 0.214 0.000 1.240 178 W CA -0.002 57.399 57.345 0.094 0.000 1.311 178 W CB 0.536 29.996 29.460 -0.002 0.000 1.175 178 W HN -0.306 nan 8.180 nan 0.000 0.571 179 K N 5.671 126.057 120.400 -0.022 0.000 2.535 179 K HA 0.249 4.569 4.320 -0.000 0.000 0.250 179 K C -1.501 175.000 176.600 -0.166 0.000 0.948 179 K CA -0.883 55.310 56.287 -0.157 0.000 0.796 179 K CB 2.225 34.714 32.500 -0.019 0.000 1.216 179 K HN 0.576 nan 8.250 nan 0.000 0.432 180 E N 3.820 123.910 120.200 -0.184 0.000 2.265 180 E HA 0.303 4.653 4.350 -0.000 0.000 0.262 180 E C -2.637 174.035 176.600 0.121 0.000 0.889 180 E CA -1.997 54.403 56.400 -0.001 0.000 0.789 180 E CB 2.617 32.319 29.700 0.005 0.000 1.221 180 E HN 0.209 nan 8.360 nan 0.000 0.414 181 P HA 0.246 nan 4.420 nan 0.000 0.277 181 P C -2.631 174.679 177.300 0.015 0.000 1.240 181 P CA -1.561 61.593 63.100 0.090 0.000 0.798 181 P CB 0.517 32.265 31.700 0.081 0.000 0.979 182 P HA 0.104 nan 4.420 nan 0.000 0.275 182 P C -0.369 176.944 177.300 0.021 0.000 1.228 182 P CA 0.001 63.069 63.100 -0.053 0.000 0.786 182 P CB 0.545 32.004 31.700 -0.401 0.000 0.927 183 S N 2.637 118.422 115.700 0.140 0.000 2.457 183 S HA 0.474 4.944 4.470 -0.000 0.000 0.289 183 S C 0.265 174.994 174.600 0.215 0.000 1.163 183 S CA -0.486 57.798 58.200 0.140 0.000 1.078 183 S CB -0.001 63.284 63.200 0.141 0.000 0.987 183 S HN 0.313 nan 8.310 nan 0.000 0.482 184 M N 3.858 123.537 119.600 0.132 0.000 2.472 184 M HA 0.607 5.087 4.480 -0.000 0.000 0.331 184 M C -0.251 176.157 176.300 0.180 0.000 1.170 184 M CA -0.554 54.841 55.300 0.158 0.000 1.009 184 M CB 1.322 33.950 32.600 0.048 0.000 1.672 184 M HN 0.412 nan 8.290 nan 0.000 0.453 185 R N 1.762 122.409 120.500 0.244 0.000 2.626 185 R HA 0.704 5.044 4.340 -0.000 0.000 0.274 185 R C -1.832 174.589 176.300 0.202 0.000 1.031 185 R CA -0.857 55.371 56.100 0.215 0.000 0.898 185 R CB 2.498 32.959 30.300 0.269 0.000 1.222 185 R HN 0.668 nan 8.270 nan 0.000 0.455 186 L N 1.544 122.863 121.223 0.160 0.000 2.385 186 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 186 L C -1.109 175.847 176.870 0.143 0.000 0.990 186 L CA -0.144 54.795 54.840 0.165 0.000 0.821 186 L CB 1.555 43.712 42.059 0.163 0.000 1.279 186 L HN 0.477 nan 8.230 nan 0.000 0.412 187 K N 3.780 124.263 120.400 0.138 0.000 2.512 187 K HA 0.900 5.220 4.320 -0.000 0.000 0.263 187 K C -1.506 175.145 176.600 0.085 0.000 0.966 187 K CA -0.943 55.407 56.287 0.104 0.000 0.851 187 K CB 2.280 34.837 32.500 0.094 0.000 1.395 187 K HN 0.674 nan 8.250 nan 0.000 0.440 188 A N 1.669 124.528 122.820 0.064 0.000 2.380 188 A HA 0.827 5.147 4.320 -0.000 0.000 0.315 188 A C -0.744 176.856 177.584 0.028 0.000 1.101 188 A CA -0.736 51.325 52.037 0.040 0.000 0.771 188 A CB 1.286 20.314 19.000 0.045 0.000 1.287 188 A HN 0.877 nan 8.150 nan 0.000 0.436 189 R N 0.462 120.969 120.500 0.011 0.000 2.716 189 R HA 0.620 4.959 4.340 -0.000 0.000 0.271 189 R C -3.343 172.956 176.300 -0.002 0.000 1.028 189 R CA -1.677 54.427 56.100 0.007 0.000 0.883 189 R CB 0.695 30.998 30.300 0.006 0.000 1.250 189 R HN 0.368 nan 8.270 nan 0.000 0.465 190 P HA 0.144 nan 4.420 nan 0.000 0.267 190 P C -0.481 176.813 177.300 -0.011 0.000 1.200 190 P CA 0.180 63.278 63.100 -0.004 0.000 0.772 190 P CB 0.976 32.675 31.700 -0.001 0.000 0.855 191 G N 1.606 110.398 108.800 -0.013 0.000 3.302 191 G HA2 0.246 4.205 3.960 -0.000 0.000 0.170 191 G HA3 0.246 4.205 3.960 -0.000 0.000 0.170 191 G C -0.390 174.502 174.900 -0.013 0.000 1.119 191 G CA -0.548 44.542 45.100 -0.018 0.000 0.826 191 G HN 0.473 nan 8.290 nan 0.000 0.646 192 N N 0.035 118.726 118.700 -0.015 0.000 2.408 192 N HA 0.258 4.998 4.740 -0.000 0.000 0.260 192 N C -0.077 175.428 175.510 -0.009 0.000 1.242 192 N CA -0.305 52.738 53.050 -0.011 0.000 0.959 192 N CB 0.588 39.068 38.487 -0.012 0.000 1.201 192 N HN 0.268 nan 8.380 nan 0.000 0.511 193 S N 0.244 115.940 115.700 -0.006 0.000 3.361 193 S HA 0.016 4.486 4.470 -0.000 0.000 0.396 193 S C 1.191 175.790 174.600 -0.003 0.000 1.165 193 S CA 0.926 59.124 58.200 -0.003 0.000 1.192 193 S CB -0.712 62.487 63.200 -0.002 0.000 0.843 193 S HN 0.887 nan 8.310 nan 0.000 0.528 194 G N 3.005 111.805 108.800 -0.001 0.000 2.176 194 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 194 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 194 G C 0.125 175.024 174.900 -0.001 0.000 0.979 194 G CA 0.155 45.255 45.100 0.002 0.000 0.641 194 G HN 0.752 nan 8.290 nan 0.000 0.530 195 S N -0.858 114.837 115.700 -0.008 0.000 2.638 195 S HA 0.866 5.336 4.470 -0.000 0.000 0.302 195 S C -0.166 174.421 174.600 -0.021 0.000 1.096 195 S CA -0.147 58.042 58.200 -0.018 0.000 0.953 195 S CB 2.213 65.395 63.200 -0.030 0.000 1.107 195 S HN 0.480 nan 8.310 nan 0.000 0.503 196 S N 0.499 116.177 115.700 -0.036 0.000 2.600 196 S HA 0.744 5.214 4.470 -0.000 0.000 0.300 196 S C -1.174 173.381 174.600 -0.076 0.000 1.087 196 S CA -0.577 57.600 58.200 -0.039 0.000 0.965 196 S CB 1.565 64.750 63.200 -0.025 0.000 1.089 196 S HN 0.441 nan 8.310 nan 0.000 0.496 197 V N 3.035 122.909 119.914 -0.067 0.000 2.540 197 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 197 V C -0.803 175.242 176.094 -0.082 0.000 1.035 197 V CA -0.611 61.635 62.300 -0.090 0.000 0.873 197 V CB 1.479 33.269 31.823 -0.055 0.000 0.992 197 V HN 0.677 nan 8.190 nan 0.000 0.428 198 L N 3.995 125.134 121.223 -0.140 0.000 2.309 198 L HA 0.658 4.998 4.340 -0.000 0.000 0.282 198 L C -0.063 176.821 176.870 0.023 0.000 1.036 198 L CA -0.256 54.542 54.840 -0.070 0.000 0.806 198 L CB 1.906 43.868 42.059 -0.161 0.000 1.220 198 L HN 0.560 nan 8.230 nan 0.000 0.429 199 T N 1.220 115.844 114.554 0.116 0.000 2.815 199 T HA 0.206 4.556 4.350 -0.000 0.000 0.289 199 T C -0.753 174.076 174.700 0.215 0.000 1.000 199 T CA -0.330 61.868 62.100 0.164 0.000 0.958 199 T CB 1.270 70.205 68.868 0.111 0.000 0.944 199 T HN 0.592 nan 8.240 nan 0.000 0.442 200 c N 4.376 123.114 118.600 0.230 0.000 2.255 200 c HA 0.840 5.410 4.570 -0.000 0.000 0.326 200 c C 0.425 174.648 174.090 0.221 0.000 1.258 200 c CA -0.313 56.133 56.329 0.196 0.000 1.676 200 c CB -1.693 40.867 42.510 0.083 0.000 2.314 200 c HN 1.013 nan 8.230 nan 0.000 0.509 201 A N 4.711 127.675 122.820 0.240 0.000 2.342 201 A HA 0.883 5.203 4.320 -0.000 0.000 0.323 201 A C -0.410 177.200 177.584 0.043 0.000 1.125 201 A CA -0.285 51.843 52.037 0.151 0.000 0.785 201 A CB 1.099 20.144 19.000 0.075 0.000 1.221 201 A HN 1.580 nan 8.150 nan 0.000 0.463 202 A N 1.883 124.624 122.820 -0.131 0.000 2.319 202 A HA 0.770 5.090 4.320 -0.000 0.000 0.310 202 A C -1.121 176.302 177.584 -0.269 0.000 1.152 202 A CA -0.358 51.595 52.037 -0.139 0.000 0.783 202 A CB 0.242 19.063 19.000 -0.298 0.000 1.184 202 A HN 0.635 nan 8.150 nan 0.000 0.474 203 F N 1.207 121.184 119.950 0.045 0.000 2.450 203 F HA 0.487 5.014 4.527 -0.000 0.000 0.332 203 F C 1.148 177.087 175.800 0.232 0.000 1.093 203 F CA -0.298 57.768 58.000 0.110 0.000 1.003 203 F CB 1.764 40.837 39.000 0.122 0.000 1.151 203 F HN 0.645 nan 8.300 nan 0.000 0.474 204 S N 2.142 118.065 115.700 0.373 0.000 3.436 204 S HA -0.207 4.262 4.470 -0.000 0.000 0.393 204 S C -0.661 174.096 174.600 0.262 0.000 0.914 204 S CA 0.466 58.824 58.200 0.263 0.000 1.317 204 S CB -2.098 61.264 63.200 0.270 0.000 0.920 204 S HN 0.617 nan 8.310 nan 0.000 0.564 205 F N -1.174 118.846 119.950 0.116 0.000 2.611 205 F HA 0.928 5.455 4.527 -0.000 0.000 0.324 205 F C -0.684 175.184 175.800 0.113 0.000 1.061 205 F CA -1.720 56.273 58.000 -0.011 0.000 0.954 205 F CB 1.128 39.945 39.000 -0.304 0.000 1.301 205 F HN 0.111 nan 8.300 nan 0.000 0.482 206 Y N 1.690 122.012 120.300 0.036 0.000 2.474 206 Y HA 0.479 5.029 4.550 -0.000 0.000 0.326 206 Y C -2.984 172.874 175.900 -0.070 0.000 1.160 206 Y CA -2.122 55.903 58.100 -0.125 0.000 1.056 206 Y CB 2.209 40.242 38.460 -0.712 0.000 1.330 206 Y HN 0.548 nan 8.280 nan 0.000 0.447 207 P HA 0.182 nan 4.420 nan 0.000 0.274 207 P C -2.442 174.588 177.300 -0.449 0.000 1.260 207 P CA -1.021 61.355 63.100 -1.207 0.000 0.793 207 P CB 0.631 31.873 31.700 -0.764 0.000 1.048 208 P HA -0.011 nan 4.420 nan 0.000 0.229 208 P C 0.004 177.246 177.300 -0.097 0.000 1.160 208 P CA 0.973 63.752 63.100 -0.536 0.000 0.777 208 P CB 0.170 31.175 31.700 -1.158 0.000 0.814 209 E N 0.717 120.843 120.200 -0.123 0.000 2.366 209 E HA 0.366 4.716 4.350 -0.000 0.000 0.266 209 E C -0.104 176.486 176.600 -0.016 0.000 1.015 209 E CA 0.257 56.608 56.400 -0.081 0.000 0.906 209 E CB 0.071 29.700 29.700 -0.119 0.000 0.979 209 E HN 0.127 nan 8.360 nan 0.000 0.443 210 L N 1.889 123.059 121.223 -0.088 0.000 2.545 210 L HA 0.464 4.804 4.340 -0.000 0.000 0.258 210 L C -1.595 175.136 176.870 -0.233 0.000 0.942 210 L CA -0.672 54.035 54.840 -0.223 0.000 0.855 210 L CB 1.670 43.420 42.059 -0.516 0.000 1.374 210 L HN 0.240 nan 8.230 nan 0.000 0.411 211 K N 3.318 123.551 120.400 -0.278 0.000 2.292 211 K HA 0.494 4.813 4.320 -0.000 0.000 0.257 211 K C -1.788 174.648 176.600 -0.273 0.000 0.940 211 K CA -0.459 55.715 56.287 -0.188 0.000 0.811 211 K CB 1.391 33.821 32.500 -0.116 0.000 1.120 211 K HN 0.466 nan 8.250 nan 0.000 0.428 212 F N 2.300 122.163 119.950 -0.145 0.000 2.443 212 F HA 0.456 4.983 4.527 -0.000 0.000 0.335 212 F C 0.492 176.197 175.800 -0.159 0.000 1.104 212 F CA -0.559 57.325 58.000 -0.193 0.000 1.013 212 F CB 1.556 40.437 39.000 -0.199 0.000 1.136 212 F HN 0.334 nan 8.300 nan 0.000 0.470 213 R N 3.627 124.123 120.500 -0.007 0.000 2.510 213 R HA 0.467 4.807 4.340 -0.000 0.000 0.287 213 R C -1.951 174.304 176.300 -0.075 0.000 1.084 213 R CA -0.527 55.575 56.100 0.004 0.000 0.934 213 R CB 0.951 31.256 30.300 0.009 0.000 1.201 213 R HN 0.500 nan 8.270 nan 0.000 0.431 214 F N 4.138 124.158 119.950 0.117 0.000 2.379 214 F HA 0.471 4.998 4.527 -0.000 0.000 0.332 214 F C 0.014 175.895 175.800 0.135 0.000 1.096 214 F CA -0.341 57.744 58.000 0.142 0.000 1.105 214 F CB 1.242 40.334 39.000 0.153 0.000 1.189 214 F HN 0.215 nan 8.300 nan 0.000 0.515 215 L N 3.033 124.461 121.223 0.341 0.000 2.385 215 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 215 L C -0.472 176.455 176.870 0.095 0.000 0.990 215 L CA -0.793 54.154 54.840 0.178 0.000 0.821 215 L CB 2.173 44.288 42.059 0.094 0.000 1.279 215 L HN 0.499 nan 8.230 nan 0.000 0.412 216 R N 3.264 123.729 120.500 -0.058 0.000 2.288 216 R HA 0.310 4.650 4.340 -0.000 0.000 0.326 216 R C -0.419 175.774 176.300 -0.178 0.000 0.959 216 R CA -0.391 55.510 56.100 -0.331 0.000 0.834 216 R CB 0.478 30.488 30.300 -0.482 0.000 1.157 216 R HN 0.718 nan 8.270 nan 0.000 0.470 217 N N 3.096 121.716 118.700 -0.132 0.000 2.735 217 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 217 N C 0.559 176.049 175.510 -0.034 0.000 1.083 217 N CA 1.585 54.604 53.050 -0.052 0.000 0.703 217 N CB -1.088 37.373 38.487 -0.044 0.000 1.005 217 N HN 1.086 nan 8.380 nan 0.000 0.550 218 G N -1.796 106.990 108.800 -0.023 0.000 2.205 218 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 218 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 218 G C 0.032 174.932 174.900 -0.000 0.000 0.980 218 G CA 0.555 45.652 45.100 -0.005 0.000 0.632 218 G HN 0.419 nan 8.290 nan 0.000 0.533 219 L N 0.915 122.134 121.223 -0.007 0.000 2.334 219 L HA 0.744 5.084 4.340 -0.000 0.000 0.275 219 L C 1.192 178.079 176.870 0.028 0.000 1.036 219 L CA -0.633 54.209 54.840 0.004 0.000 0.807 219 L CB 1.656 43.710 42.059 -0.008 0.000 1.231 219 L HN 0.325 nan 8.230 nan 0.000 0.438 220 A N 1.509 124.351 122.820 0.037 0.000 2.561 220 A HA 0.192 4.512 4.320 -0.000 0.000 0.234 220 A C 0.685 178.316 177.584 0.079 0.000 1.055 220 A CA 0.660 52.735 52.037 0.063 0.000 0.756 220 A CB 0.356 19.384 19.000 0.048 0.000 0.986 220 A HN 0.729 nan 8.150 nan 0.000 0.505 221 S N 0.917 116.695 115.700 0.131 0.000 3.067 221 S HA 0.497 4.967 4.470 -0.000 0.000 0.253 221 S C 0.220 174.917 174.600 0.162 0.000 0.942 221 S CA 1.121 59.407 58.200 0.144 0.000 1.197 221 S CB -0.823 62.487 63.200 0.184 0.000 1.143 221 S HN 2.762 nan 8.310 nan 0.000 0.638 222 G N 0.670 109.568 108.800 0.163 0.000 2.406 222 G HA2 0.080 4.040 3.960 -0.000 0.000 0.680 222 G HA3 0.080 4.040 3.960 -0.000 0.000 0.680 222 G C 0.192 175.239 174.900 0.244 0.000 1.338 222 G CA 0.124 45.317 45.100 0.155 0.000 0.941 222 G HN 1.014 nan 8.290 nan 0.000 0.633 223 S N -0.510 115.309 115.700 0.197 0.000 2.502 223 S HA 0.555 5.025 4.470 -0.000 0.000 0.215 223 S C 1.684 176.449 174.600 0.275 0.000 1.009 223 S CA 1.156 59.491 58.200 0.224 0.000 0.908 223 S CB 0.276 63.550 63.200 0.123 0.000 0.801 223 S HN 2.882 nan 8.310 nan 0.000 0.505 224 G N 1.585 110.501 108.800 0.192 0.000 2.829 224 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.628 224 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.628 224 G C -1.059 173.855 174.900 0.022 0.000 1.412 224 G CA -0.587 44.568 45.100 0.092 0.000 0.864 224 G HN 0.649 nan 8.290 nan 0.000 0.544 225 N N 0.075 118.766 118.700 -0.014 0.000 2.430 225 N HA 0.509 5.249 4.740 -0.000 0.000 0.265 225 N C 0.555 176.018 175.510 -0.079 0.000 1.100 225 N CA 0.177 53.211 53.050 -0.028 0.000 0.961 225 N CB 0.996 39.478 38.487 -0.009 0.000 1.075 225 N HN 1.052 nan 8.380 nan 0.000 0.478 226 C N 0.224 119.442 119.300 -0.136 0.000 2.771 226 C HA 0.904 5.364 4.460 -0.000 0.000 0.333 226 C C -0.242 174.535 174.990 -0.356 0.000 1.267 226 C CA -0.617 58.228 59.018 -0.290 0.000 1.721 226 C CB 1.167 28.725 27.740 -0.303 0.000 2.222 226 C HN 0.619 nan 8.230 nan 0.000 0.485 227 S N -0.454 114.853 115.700 -0.654 0.000 2.588 227 S HA 0.813 5.283 4.470 -0.000 0.000 0.269 227 S C -0.787 173.312 174.600 -0.834 0.000 1.157 227 S CA -0.293 57.483 58.200 -0.705 0.000 0.824 227 S CB 1.748 64.466 63.200 -0.804 0.000 1.126 227 S HN 1.322 nan 8.310 nan 0.000 0.464 228 T N -0.573 113.701 114.554 -0.466 0.000 2.864 228 T HA 0.865 5.215 4.350 -0.000 0.000 0.299 228 T C -0.583 174.128 174.700 0.019 0.000 1.166 228 T CA -0.126 61.860 62.100 -0.190 0.000 1.007 228 T CB 1.631 70.534 68.868 0.058 0.000 1.219 228 T HN 1.195 nan 8.240 nan 0.000 0.506 229 G N 1.901 110.845 108.800 0.240 0.000 2.677 229 G HA2 0.687 4.647 3.960 -0.000 0.000 0.291 229 G HA3 0.687 4.647 3.960 -0.000 0.000 0.291 229 G C -3.316 171.722 174.900 0.229 0.000 1.435 229 G CA -1.216 44.047 45.100 0.270 0.000 0.826 229 G HN 0.669 nan 8.290 nan 0.000 0.491 230 P HA 0.153 nan 4.420 nan 0.000 0.271 230 P C -0.152 177.102 177.300 -0.077 0.000 1.216 230 P CA -0.210 62.798 63.100 -0.154 0.000 0.776 230 P CB 1.351 33.011 31.700 -0.067 0.000 0.881 231 N N 1.121 119.730 118.700 -0.151 0.000 2.280 231 N HA 0.106 4.845 4.740 -0.000 0.000 0.192 231 N C 1.416 176.926 175.510 -0.000 0.000 1.109 231 N CA 0.843 53.886 53.050 -0.012 0.000 0.855 231 N CB -0.194 38.318 38.487 0.043 0.000 0.974 231 N HN 0.679 nan 8.380 nan 0.000 0.482 232 G N 0.825 109.606 108.800 -0.032 0.000 2.253 232 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 232 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 232 G C 0.229 175.127 174.900 -0.004 0.000 0.998 232 G CA 0.604 45.700 45.100 -0.008 0.000 0.621 232 G HN 0.554 nan 8.290 nan 0.000 0.524 233 D N -1.091 119.311 120.400 0.003 0.000 2.620 233 D HA 0.465 5.105 4.640 -0.000 0.000 0.260 233 D C 1.511 177.835 176.300 0.040 0.000 1.367 233 D CA 0.850 54.862 54.000 0.020 0.000 0.805 233 D CB -0.198 40.629 40.800 0.045 0.000 1.096 233 D HN 1.602 nan 8.370 nan 0.000 0.488 234 G N 0.528 109.342 108.800 0.023 0.000 2.313 234 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 234 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 234 G C 0.541 175.559 174.900 0.196 0.000 1.023 234 G CA 0.205 45.370 45.100 0.108 0.000 0.626 234 G HN 0.855 nan 8.290 nan 0.000 0.503 235 S N 0.167 115.970 115.700 0.172 0.000 2.686 235 S HA 0.836 5.306 4.470 -0.000 0.000 0.270 235 S C -0.157 174.311 174.600 -0.221 0.000 1.194 235 S CA -0.396 57.903 58.200 0.165 0.000 0.990 235 S CB 1.452 64.772 63.200 0.199 0.000 1.029 235 S HN 0.515 nan 8.310 nan 0.000 0.560 236 F N -0.798 118.955 119.950 -0.328 0.000 2.618 236 F HA 0.584 5.111 4.527 -0.000 0.000 0.332 236 F C 0.196 175.726 175.800 -0.450 0.000 1.061 236 F CA -0.784 56.935 58.000 -0.468 0.000 0.974 236 F CB 1.708 40.249 39.000 -0.765 0.000 1.310 236 F HN 0.825 nan 8.300 nan 0.000 0.491 237 H N 0.021 119.102 119.070 0.017 0.000 2.771 237 H HA 0.808 5.364 4.556 -0.000 0.000 0.361 237 H C -1.535 174.018 175.328 0.375 0.000 1.108 237 H CA -0.525 55.652 56.048 0.215 0.000 1.201 237 H CB 1.581 31.450 29.762 0.179 0.000 1.681 237 H HN 0.844 nan 8.280 nan 0.000 0.534 238 A N 3.410 126.440 122.820 0.351 0.000 2.594 238 A HA 0.665 4.985 4.320 -0.000 0.000 0.291 238 A C -2.021 175.812 177.584 0.414 0.000 1.105 238 A CA -0.481 51.752 52.037 0.327 0.000 0.694 238 A CB 1.182 20.398 19.000 0.359 0.000 1.291 238 A HN 0.829 nan 8.150 nan 0.000 0.410 239 W N -0.701 120.661 121.300 0.103 0.000 3.248 239 W HA 0.765 5.425 4.660 -0.000 0.000 0.311 239 W C -0.883 175.395 176.519 -0.403 0.000 1.258 239 W CA -0.431 56.846 57.345 -0.114 0.000 1.191 239 W CB 1.103 30.560 29.460 -0.005 0.000 1.389 239 W HN 0.986 nan 8.180 nan 0.000 0.561 240 S N 1.851 117.336 115.700 -0.359 0.000 2.547 240 S HA 0.758 5.228 4.470 -0.000 0.000 0.281 240 S C -1.314 173.321 174.600 0.058 0.000 1.118 240 S CA -0.713 57.284 58.200 -0.339 0.000 0.947 240 S CB 0.545 63.279 63.200 -0.777 0.000 1.053 240 S HN 0.565 nan 8.310 nan 0.000 0.482 241 L N 3.981 125.241 121.223 0.063 0.000 2.334 241 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 241 L C -1.023 175.769 176.870 -0.131 0.000 1.013 241 L CA -1.053 53.800 54.840 0.022 0.000 0.816 241 L CB 1.695 43.777 42.059 0.038 0.000 1.278 241 L HN 0.545 nan 8.230 nan 0.000 0.431 242 L N 2.092 123.130 121.223 -0.308 0.000 2.464 242 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 242 L C -0.623 176.027 176.870 -0.367 0.000 0.965 242 L CA -0.099 54.456 54.840 -0.474 0.000 0.833 242 L CB 2.255 43.671 42.059 -1.072 0.000 1.296 242 L HN 0.611 nan 8.230 nan 0.000 0.405 243 E N 3.979 124.021 120.200 -0.263 0.000 2.200 243 E HA 0.605 4.955 4.350 -0.000 0.000 0.283 243 E C -1.117 175.348 176.600 -0.226 0.000 1.015 243 E CA -0.613 55.669 56.400 -0.197 0.000 0.819 243 E CB 1.246 30.875 29.700 -0.117 0.000 1.081 243 E HN 0.552 nan 8.360 nan 0.000 0.397 244 V N 1.008 120.790 119.914 -0.220 0.000 3.155 244 V HA 0.558 4.678 4.120 -0.000 0.000 0.313 244 V C -0.488 175.564 176.094 -0.070 0.000 1.162 244 V CA -1.257 60.930 62.300 -0.188 0.000 1.048 244 V CB 1.580 33.181 31.823 -0.372 0.000 1.092 244 V HN 0.622 nan 8.190 nan 0.000 0.447 245 K N 0.744 121.142 120.400 -0.003 0.000 2.298 245 K HA 0.393 4.713 4.320 -0.000 0.000 0.280 245 K C 0.167 176.790 176.600 0.039 0.000 1.032 245 K CA -0.394 55.905 56.287 0.020 0.000 0.958 245 K CB 0.624 33.147 32.500 0.038 0.000 0.978 245 K HN 0.724 nan 8.250 nan 0.000 0.472 246 R N 1.689 122.206 120.500 0.029 0.000 2.502 246 R HA -0.003 4.337 4.340 -0.000 0.000 0.292 246 R C 0.849 177.190 176.300 0.068 0.000 0.998 246 R CA 1.959 58.082 56.100 0.039 0.000 1.056 246 R CB 0.114 30.429 30.300 0.025 0.000 0.939 246 R HN 0.932 nan 8.270 nan 0.000 0.411 247 G N 3.022 111.878 108.800 0.095 0.000 2.284 247 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 247 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 247 G C 0.079 175.126 174.900 0.245 0.000 1.009 247 G CA 0.228 45.407 45.100 0.132 0.000 0.625 247 G HN 0.736 nan 8.290 nan 0.000 0.501 248 D N 0.845 121.400 120.400 0.259 0.000 2.643 248 D HA 0.426 5.066 4.640 -0.000 0.000 0.244 248 D C 1.216 177.770 176.300 0.423 0.000 1.257 248 D CA 0.246 54.481 54.000 0.392 0.000 0.831 248 D CB 0.141 41.104 40.800 0.272 0.000 1.043 248 D HN 0.352 nan 8.370 nan 0.000 0.488 249 E N 0.570 120.980 120.200 0.349 0.000 2.070 249 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 249 E C 1.896 178.702 176.600 0.343 0.000 1.004 249 E CA 1.679 58.257 56.400 0.297 0.000 0.805 249 E CB -0.581 29.226 29.700 0.178 0.000 0.744 249 E HN 0.599 nan 8.360 nan 0.000 0.451 250 H N -0.247 118.907 119.070 0.141 0.000 2.557 250 H HA -0.098 4.458 4.556 -0.000 0.000 0.287 250 H C 0.955 176.242 175.328 -0.068 0.000 1.043 250 H CA 1.258 57.321 56.048 0.025 0.000 1.226 250 H CB -0.355 29.367 29.762 -0.066 0.000 1.361 250 H HN 0.372 nan 8.280 nan 0.000 0.592 251 H N -0.498 118.383 119.070 -0.314 0.000 2.548 251 H HA 0.062 4.618 4.556 -0.000 0.000 0.265 251 H C -0.219 174.929 175.328 -0.300 0.000 0.969 251 H CA 0.152 55.968 56.048 -0.387 0.000 1.155 251 H CB 0.173 29.625 29.762 -0.516 0.000 1.394 251 H HN 0.334 nan 8.280 nan 0.000 0.570 252 Y N 0.852 121.190 120.300 0.064 0.000 2.419 252 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 252 Y C 0.435 176.413 175.900 0.130 0.000 1.162 252 Y CA -0.557 57.611 58.100 0.114 0.000 1.174 252 Y CB 1.439 39.976 38.460 0.128 0.000 1.228 252 Y HN -0.055 nan 8.280 nan 0.000 0.473 253 Q N 0.579 120.574 119.800 0.325 0.000 2.544 253 Q HA 0.626 4.965 4.340 -0.000 0.000 0.291 253 Q C -1.621 174.517 176.000 0.230 0.000 1.068 253 Q CA -0.934 55.001 55.803 0.220 0.000 0.785 253 Q CB 3.064 31.872 28.738 0.115 0.000 1.481 253 Q HN 0.772 nan 8.270 nan 0.000 0.430 254 c N 0.608 119.261 118.600 0.089 0.000 2.634 254 c HA 0.690 5.260 4.570 -0.000 0.000 0.313 254 c C -1.376 172.672 174.090 -0.071 0.000 1.198 254 c CA -0.017 56.255 56.329 -0.095 0.000 1.605 254 c CB 1.609 44.028 42.510 -0.151 0.000 2.196 254 c HN 0.909 nan 8.230 nan 0.000 0.486 255 Q N 2.987 122.718 119.800 -0.115 0.000 2.315 255 Q HA 0.716 5.056 4.340 -0.000 0.000 0.273 255 Q C -1.400 174.500 176.000 -0.166 0.000 1.053 255 Q CA -0.527 55.215 55.803 -0.101 0.000 0.817 255 Q CB 2.242 30.945 28.738 -0.059 0.000 1.326 255 Q HN 0.902 nan 8.270 nan 0.000 0.423 256 V N -0.164 119.626 119.914 -0.207 0.000 2.823 256 V HA 0.667 4.787 4.120 -0.000 0.000 0.312 256 V C -0.858 175.101 176.094 -0.224 0.000 1.072 256 V CA -0.833 61.277 62.300 -0.316 0.000 0.937 256 V CB 1.923 33.449 31.823 -0.494 0.000 1.013 256 V HN 0.824 nan 8.190 nan 0.000 0.430 257 E N 2.851 122.919 120.200 -0.221 0.000 2.171 257 E HA 0.568 4.918 4.350 -0.000 0.000 0.271 257 E C -1.255 175.280 176.600 -0.108 0.000 0.916 257 E CA -0.530 55.786 56.400 -0.141 0.000 0.774 257 E CB 1.620 31.251 29.700 -0.116 0.000 1.128 257 E HN 0.873 nan 8.360 nan 0.000 0.403 258 H N 2.054 121.001 119.070 -0.206 0.000 3.085 258 H HA 0.065 4.621 4.556 -0.000 0.000 0.356 258 H C 0.033 175.276 175.328 -0.142 0.000 1.178 258 H CA -0.305 55.619 56.048 -0.208 0.000 1.214 258 H CB 1.754 31.350 29.762 -0.277 0.000 1.881 258 H HN 0.635 nan 8.280 nan 0.000 0.538 259 E N 2.188 121.979 120.200 -0.681 0.000 2.233 259 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 259 E C 1.423 177.857 176.600 -0.277 0.000 1.004 259 E CA 1.342 57.472 56.400 -0.450 0.000 0.819 259 E CB 0.007 29.419 29.700 -0.480 0.000 0.738 259 E HN 0.693 nan 8.360 nan 0.000 0.478 260 G N -0.215 108.461 108.800 -0.206 0.000 3.141 260 G HA2 0.160 4.120 3.960 -0.000 0.000 0.218 260 G HA3 0.160 4.120 3.960 -0.000 0.000 0.218 260 G C 0.270 175.190 174.900 0.032 0.000 1.170 260 G CA -0.241 44.860 45.100 0.001 0.000 0.769 260 G HN -0.027 nan 8.290 nan 0.000 0.546 261 L N 0.193 121.420 121.223 0.007 0.000 2.329 261 L HA 0.493 4.833 4.340 -0.000 0.000 0.279 261 L C 1.560 178.415 176.870 -0.024 0.000 1.014 261 L CA -0.963 53.875 54.840 -0.002 0.000 0.814 261 L CB 2.024 44.078 42.059 -0.008 0.000 1.257 261 L HN 0.053 nan 8.230 nan 0.000 0.424 262 A N 2.881 125.691 122.820 -0.017 0.000 1.933 262 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 262 A C 0.570 178.138 177.584 -0.027 0.000 1.175 262 A CA 1.411 53.436 52.037 -0.020 0.000 0.628 262 A CB -0.104 18.888 19.000 -0.013 0.000 0.814 262 A HN 0.824 nan 8.150 nan 0.000 0.444 263 Q N -2.654 117.129 119.800 -0.029 0.000 2.630 263 Q HA 0.506 4.846 4.340 -0.000 0.000 0.295 263 Q C -3.029 172.947 176.000 -0.040 0.000 0.944 263 Q CA -2.119 53.663 55.803 -0.034 0.000 0.766 263 Q CB 0.159 28.881 28.738 -0.027 0.000 1.471 263 Q HN -0.076 nan 8.270 nan 0.000 0.416 264 P HA -0.020 nan 4.420 nan 0.000 0.264 264 P C -1.398 175.871 177.300 -0.052 0.000 1.173 264 P CA -0.017 63.048 63.100 -0.058 0.000 0.761 264 P CB 0.279 31.947 31.700 -0.053 0.000 0.794 265 L N 3.394 124.576 121.223 -0.068 0.000 2.313 265 L HA 0.456 4.796 4.340 -0.000 0.000 0.283 265 L C -0.383 176.454 176.870 -0.055 0.000 1.013 265 L CA 0.184 54.990 54.840 -0.056 0.000 0.816 265 L CB 1.423 43.443 42.059 -0.065 0.000 1.236 265 L HN 0.236 nan 8.230 nan 0.000 0.419 266 T N 4.453 118.988 114.554 -0.031 0.000 2.829 266 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 266 T C -0.588 174.110 174.700 -0.003 0.000 0.990 266 T CA -0.382 61.707 62.100 -0.018 0.000 1.028 266 T CB 1.382 70.248 68.868 -0.004 0.000 0.951 266 T HN 0.404 nan 8.240 nan 0.000 0.460 267 V N 3.130 123.049 119.914 0.008 0.000 2.555 267 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 267 V C -0.452 175.678 176.094 0.060 0.000 1.038 267 V CA -1.047 61.272 62.300 0.032 0.000 0.887 267 V CB 2.009 33.855 31.823 0.039 0.000 0.991 267 V HN 0.799 nan 8.190 nan 0.000 0.434 268 D N 2.266 122.704 120.400 0.063 0.000 2.299 268 D HA 0.601 5.241 4.640 -0.000 0.000 0.243 268 D C 0.070 176.424 176.300 0.089 0.000 0.982 268 D CA -0.447 53.599 54.000 0.076 0.000 0.924 268 D CB 2.437 43.271 40.800 0.057 0.000 1.238 268 D HN 0.304 nan 8.370 nan 0.000 0.484 269 L N 0.000 121.284 121.223 0.102 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.901 54.840 0.101 0.000 0.813 269 L CB 0.000 42.127 42.059 0.114 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502