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 1k8q_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFGKLHPTNP EVTMNISQMI TYWGYPAEEY EVVTEDGYIL GIDRIPYGRK DATA SEQUENCE NSENIGRRPV AFLQHGLLAS ATNWISNLPN NSLAFILADA GYDVWLGNSR DATA SEQUENCE GNTWARRNLY YSPDSVEFWA FSFDEMAKYD LPATIDFILK KTGQDKLHYV DATA SEQUENCE GHSQGTTIGF IAFSTNPKLA KRIKTFYALA PVATVKYTET LINKLMLVPS DATA SEQUENCE FLFKLIFGNK IFYPHHFFDQ FLATEVcSRE TVDLLcSNAL FIICGFDTMN DATA SEQUENCE LNMSRLDVYL SHNPAGTSVQ NVLHWSQAVK SGKFQAFDWG SPVQNMMHYH DATA SEQUENCE QSMPPYYNLT DMHVPIAVWN GGNDLLADPH DVDLLLSKLP NLIYHRKIPP DATA SEQUENCE YNHLDFIWAM DAPQAVYNEI VSMMGTD 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 0.000 177.302 177.584 -0.470 0.000 1.274 1 A CA 0.000 51.704 52.037 -0.554 0.000 0.836 1 A CB 0.000 18.799 19.000 -0.335 0.000 0.831 2 F N -0.143 119.798 119.950 -0.015 0.000 2.983 2 F HA -0.005 4.518 4.527 -0.007 0.000 0.288 2 F C 0.876 176.652 175.800 -0.040 0.000 0.980 2 F CA 0.215 58.199 58.000 -0.027 0.000 0.965 2 F CB -1.991 36.994 39.000 -0.024 0.000 0.967 2 F HN 0.962 nan 8.300 nan 0.000 0.800 3 G N 0.518 109.359 108.800 0.068 0.000 2.448 3 G HA2 0.435 4.391 3.960 -0.007 0.000 0.285 3 G HA3 0.435 4.391 3.960 -0.007 0.000 0.285 3 G C -0.058 174.835 174.900 -0.012 0.000 1.176 3 G CA -1.068 44.043 45.100 0.018 0.000 0.852 3 G HN 0.273 nan 8.290 nan 0.000 0.530 4 K N 1.332 121.703 120.400 -0.048 0.000 2.437 4 K HA 0.007 4.323 4.320 -0.007 0.000 0.277 4 K C 1.234 177.764 176.600 -0.117 0.000 1.073 4 K CA -0.088 56.129 56.287 -0.117 0.000 1.105 4 K CB 0.624 33.050 32.500 -0.124 0.000 0.881 4 K HN 0.367 nan 8.250 nan 0.000 0.475 5 L N 2.950 124.073 121.223 -0.166 0.000 2.217 5 L HA -0.132 4.204 4.340 -0.007 0.000 0.211 5 L C 0.624 177.481 176.870 -0.022 0.000 1.107 5 L CA 0.914 55.706 54.840 -0.081 0.000 0.783 5 L CB -0.474 41.564 42.059 -0.034 0.000 0.919 5 L HN 0.754 nan 8.230 nan 0.000 0.442 6 H N -3.780 115.274 119.070 -0.026 0.000 3.042 6 H HA 0.461 5.012 4.556 -0.007 0.000 0.346 6 H C -2.931 172.376 175.328 -0.035 0.000 1.294 6 H CA -2.289 53.742 56.048 -0.028 0.000 1.141 6 H CB -0.085 29.657 29.762 -0.033 0.000 1.872 6 H HN -0.283 nan 8.280 nan 0.000 0.541 7 P HA 0.091 nan 4.420 nan 0.000 0.271 7 P C -0.337 177.068 177.300 0.176 0.000 1.218 7 P CA -0.265 62.885 63.100 0.084 0.000 0.780 7 P CB 0.610 32.341 31.700 0.052 0.000 0.901 8 T N 3.102 117.695 114.554 0.065 0.000 2.849 8 T HA -0.020 4.326 4.350 -0.007 0.000 0.289 8 T C 0.695 175.412 174.700 0.030 0.000 1.010 8 T CA 0.272 62.407 62.100 0.058 0.000 1.161 8 T CB -0.668 68.196 68.868 -0.007 0.000 0.989 8 T HN 0.331 nan 8.240 nan 0.000 0.523 9 N N 5.205 123.909 118.700 0.008 0.000 2.483 9 N HA 0.039 4.775 4.740 -0.007 0.000 0.264 9 N C -1.576 173.842 175.510 -0.152 0.000 1.197 9 N CA -1.389 51.602 53.050 -0.099 0.000 0.927 9 N CB 1.390 39.786 38.487 -0.153 0.000 1.065 9 N HN 0.341 nan 8.380 nan 0.000 0.461 10 P HA -0.145 nan 4.420 nan 0.000 0.216 10 P C 0.635 177.727 177.300 -0.346 0.000 1.150 10 P CA 1.363 64.266 63.100 -0.329 0.000 0.843 10 P CB 0.350 31.730 31.700 -0.535 0.000 0.787 11 E N -0.857 119.101 120.200 -0.404 0.000 2.267 11 E HA -0.124 4.222 4.350 -0.007 0.000 0.197 11 E C 1.839 178.445 176.600 0.010 0.000 0.998 11 E CA 0.707 56.961 56.400 -0.243 0.000 0.830 11 E CB -1.112 28.472 29.700 -0.193 0.000 0.751 11 E HN 0.073 nan 8.360 nan 0.000 0.491 12 V N 0.764 120.667 119.914 -0.019 0.000 2.568 12 V HA -0.246 3.870 4.120 -0.007 0.000 0.253 12 V C 2.041 178.131 176.094 -0.006 0.000 1.072 12 V CA 2.155 64.474 62.300 0.032 0.000 1.084 12 V CB -0.874 30.933 31.823 -0.028 0.000 0.676 12 V HN 0.520 nan 8.190 nan 0.000 0.469 13 T N -4.196 110.345 114.554 -0.021 0.000 3.044 13 T HA 0.418 4.764 4.350 -0.007 0.000 0.260 13 T C 0.327 175.022 174.700 -0.008 0.000 1.019 13 T CA -0.139 61.938 62.100 -0.038 0.000 0.921 13 T CB 0.019 68.862 68.868 -0.041 0.000 1.053 13 T HN 0.270 nan 8.240 nan 0.000 0.533 14 M N 3.126 122.744 119.600 0.030 0.000 2.342 14 M HA 0.468 4.944 4.480 -0.007 0.000 0.332 14 M C 0.163 176.536 176.300 0.121 0.000 1.166 14 M CA -0.999 54.317 55.300 0.026 0.000 1.086 14 M CB 0.847 33.414 32.600 -0.055 0.000 1.541 14 M HN 0.156 nan 8.290 nan 0.000 0.462 15 N N 1.171 119.894 118.700 0.040 0.000 2.405 15 N HA 0.363 5.098 4.740 -0.007 0.000 0.269 15 N C 0.472 175.829 175.510 -0.256 0.000 1.249 15 N CA -0.532 52.481 53.050 -0.063 0.000 0.974 15 N CB 0.443 38.867 38.487 -0.105 0.000 1.204 15 N HN 0.705 nan 8.380 nan 0.000 0.565 16 I N -0.615 119.586 120.570 -0.614 0.000 2.087 16 I HA -0.355 3.810 4.170 -0.007 0.000 0.240 16 I C 2.039 178.026 176.117 -0.217 0.000 1.054 16 I CA 2.165 63.200 61.300 -0.441 0.000 1.311 16 I CB -0.636 37.026 38.000 -0.563 0.000 1.024 16 I HN 0.702 nan 8.210 nan 0.000 0.402 17 S N -0.004 115.573 115.700 -0.205 0.000 2.474 17 S HA -0.154 4.312 4.470 -0.007 0.000 0.235 17 S C 1.769 176.344 174.600 -0.043 0.000 0.997 17 S CA 0.666 58.803 58.200 -0.105 0.000 0.949 17 S CB -0.359 62.772 63.200 -0.115 0.000 0.766 17 S HN 0.532 nan 8.310 nan 0.000 0.517 18 Q N 0.462 120.230 119.800 -0.053 0.000 2.137 18 Q HA 0.170 4.506 4.340 -0.007 0.000 0.198 18 Q C 2.140 178.159 176.000 0.032 0.000 0.960 18 Q CA 1.048 56.842 55.803 -0.015 0.000 0.847 18 Q CB -0.304 28.413 28.738 -0.034 0.000 0.915 18 Q HN 0.575 nan 8.270 nan 0.000 0.448 19 M N 0.107 119.726 119.600 0.032 0.000 2.175 19 M HA -0.125 4.351 4.480 -0.007 0.000 0.264 19 M C 2.041 178.547 176.300 0.343 0.000 1.063 19 M CA 1.307 56.686 55.300 0.133 0.000 1.119 19 M CB -0.059 32.605 32.600 0.107 0.000 1.377 19 M HN 0.202 nan 8.290 nan 0.000 0.415 20 I N -0.176 120.554 120.570 0.267 0.000 2.202 20 I HA -0.258 3.908 4.170 -0.007 0.000 0.242 20 I C 2.510 178.812 176.117 0.308 0.000 1.091 20 I CA 1.833 63.357 61.300 0.374 0.000 1.368 20 I CB -0.757 37.352 38.000 0.180 0.000 1.058 20 I HN 0.407 nan 8.210 nan 0.000 0.410 21 T N -1.885 112.765 114.554 0.161 0.000 3.035 21 T HA -0.215 4.131 4.350 -0.007 0.000 0.268 21 T C 1.808 176.543 174.700 0.059 0.000 1.109 21 T CA 0.662 62.819 62.100 0.095 0.000 1.119 21 T CB -0.667 68.224 68.868 0.039 0.000 0.900 21 T HN 0.400 nan 8.240 nan 0.000 0.503 22 Y N 0.946 121.201 120.300 -0.075 0.000 2.181 22 Y HA -0.001 4.545 4.550 -0.007 0.000 0.288 22 Y C 1.338 177.028 175.900 -0.350 0.000 1.146 22 Y CA 0.506 58.449 58.100 -0.261 0.000 1.164 22 Y CB -0.511 37.711 38.460 -0.396 0.000 0.982 22 Y HN 0.287 nan 8.280 nan 0.000 0.515 23 W N 0.326 121.530 121.300 -0.160 0.000 3.345 23 W HA 0.309 4.965 4.660 -0.006 0.000 0.282 23 W C 1.639 178.079 176.519 -0.132 0.000 1.302 23 W CA 0.650 57.829 57.345 -0.277 0.000 1.724 23 W CB 0.008 29.216 29.460 -0.419 0.000 1.104 23 W HN 0.306 nan 8.180 nan 0.000 0.694 24 G N -0.963 107.850 108.800 0.022 0.000 2.159 24 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.256 24 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.256 24 G C -0.225 174.605 174.900 -0.118 0.000 0.977 24 G CA -0.230 44.827 45.100 -0.072 0.000 0.652 24 G HN 0.240 nan 8.290 nan 0.000 0.531 25 Y N 1.193 121.475 120.300 -0.030 0.000 2.354 25 Y HA 0.530 5.076 4.550 -0.007 0.000 0.322 25 Y C -1.526 174.303 175.900 -0.117 0.000 1.253 25 Y CA -2.129 55.936 58.100 -0.059 0.000 1.272 25 Y CB 1.033 39.547 38.460 0.090 0.000 1.255 25 Y HN -0.014 nan 8.280 nan 0.000 0.500 26 P HA 0.274 nan 4.420 nan 0.000 0.276 26 P C -1.321 175.918 177.300 -0.102 0.000 1.235 26 P CA -0.061 62.908 63.100 -0.219 0.000 0.772 26 P CB 1.066 32.392 31.700 -0.624 0.000 0.871 27 A N 3.551 126.338 122.820 -0.055 0.000 2.342 27 A HA 0.602 4.918 4.320 -0.007 0.000 0.323 27 A C -0.459 177.068 177.584 -0.094 0.000 1.125 27 A CA -0.562 51.438 52.037 -0.062 0.000 0.785 27 A CB 1.203 20.185 19.000 -0.030 0.000 1.221 27 A HN 0.550 nan 8.150 nan 0.000 0.463 28 E N 1.274 121.393 120.200 -0.136 0.000 2.278 28 E HA 0.324 4.670 4.350 -0.007 0.000 0.272 28 E C -1.252 175.159 176.600 -0.315 0.000 0.890 28 E CA -0.404 55.871 56.400 -0.210 0.000 0.770 28 E CB 2.143 31.779 29.700 -0.106 0.000 1.212 28 E HN 0.778 nan 8.360 nan 0.000 0.415 29 E N 2.086 122.022 120.200 -0.439 0.000 2.214 29 E HA 0.511 4.857 4.350 -0.007 0.000 0.274 29 E C -1.037 175.173 176.600 -0.650 0.000 0.977 29 E CA -0.478 55.708 56.400 -0.357 0.000 0.827 29 E CB 1.483 31.063 29.700 -0.201 0.000 1.130 29 E HN 0.346 nan 8.360 nan 0.000 0.394 30 Y N -0.265 120.092 120.300 0.094 0.000 2.705 30 Y HA 0.254 4.800 4.550 -0.007 0.000 0.332 30 Y C -0.767 175.112 175.900 -0.035 0.000 1.221 30 Y CA -1.071 57.088 58.100 0.098 0.000 1.059 30 Y CB 2.058 40.673 38.460 0.258 0.000 1.298 30 Y HN 0.490 nan 8.280 nan 0.000 0.459 31 E N 0.046 120.254 120.200 0.013 0.000 2.291 31 E HA 0.642 4.988 4.350 -0.007 0.000 0.276 31 E C -2.144 174.299 176.600 -0.261 0.000 0.896 31 E CA -0.868 55.486 56.400 -0.077 0.000 0.774 31 E CB 2.081 31.793 29.700 0.020 0.000 1.227 31 E HN 0.296 nan 8.360 nan 0.000 0.413 32 V N 2.223 121.982 119.914 -0.259 0.000 2.743 32 V HA 0.387 4.503 4.120 -0.007 0.000 0.301 32 V C -0.186 175.870 176.094 -0.063 0.000 1.057 32 V CA -0.760 61.397 62.300 -0.239 0.000 1.006 32 V CB 1.642 33.353 31.823 -0.187 0.000 1.024 32 V HN 0.619 nan 8.190 nan 0.000 0.473 33 V N 2.631 122.534 119.914 -0.019 0.000 2.376 33 V HA 0.357 4.473 4.120 -0.007 0.000 0.287 33 V C 0.356 176.466 176.094 0.027 0.000 1.015 33 V CA -0.589 61.713 62.300 0.003 0.000 0.834 33 V CB 1.686 33.507 31.823 -0.002 0.000 1.001 33 V HN 1.069 nan 8.190 nan 0.000 0.428 34 T N 0.230 114.810 114.554 0.044 0.000 2.898 34 T HA 0.158 4.504 4.350 -0.007 0.000 0.301 34 T C 1.112 175.818 174.700 0.010 0.000 1.049 34 T CA 0.031 62.171 62.100 0.066 0.000 1.095 34 T CB 1.310 70.251 68.868 0.121 0.000 0.976 34 T HN 0.787 nan 8.240 nan 0.000 0.539 35 E N 1.116 121.310 120.200 -0.011 0.000 2.114 35 E HA -0.262 4.084 4.350 -0.007 0.000 0.199 35 E C 1.187 177.710 176.600 -0.128 0.000 1.008 35 E CA 1.811 58.173 56.400 -0.063 0.000 0.810 35 E CB -0.146 29.518 29.700 -0.060 0.000 0.739 35 E HN 0.887 nan 8.360 nan 0.000 0.456 36 D N -1.554 118.673 120.400 -0.288 0.000 2.325 36 D HA 0.047 4.682 4.640 -0.007 0.000 0.234 36 D C 1.089 177.399 176.300 0.017 0.000 1.122 36 D CA 0.726 54.631 54.000 -0.158 0.000 0.850 36 D CB 0.262 40.881 40.800 -0.302 0.000 0.921 36 D HN 0.369 nan 8.370 nan 0.000 0.513 37 G N -0.453 108.332 108.800 -0.024 0.000 2.175 37 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.244 37 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.244 37 G C -0.217 174.448 174.900 -0.391 0.000 0.982 37 G CA -0.173 44.764 45.100 -0.271 0.000 0.641 37 G HN 0.388 nan 8.290 nan 0.000 0.527 38 Y N 0.286 120.499 120.300 -0.145 0.000 2.309 38 Y HA 0.597 5.143 4.550 -0.006 0.000 0.327 38 Y C 1.246 177.091 175.900 -0.092 0.000 1.172 38 Y CA -0.482 57.524 58.100 -0.156 0.000 1.280 38 Y CB 0.792 39.101 38.460 -0.252 0.000 1.234 38 Y HN 0.116 nan 8.280 nan 0.000 0.512 39 I N 5.434 126.057 120.570 0.088 0.000 2.306 39 I HA 0.231 4.397 4.170 -0.007 0.000 0.288 39 I C -0.959 175.221 176.117 0.105 0.000 1.036 39 I CA -0.289 61.050 61.300 0.065 0.000 1.221 39 I CB 0.294 38.322 38.000 0.046 0.000 1.385 39 I HN 0.318 nan 8.210 nan 0.000 0.472 40 L N 5.987 127.259 121.223 0.082 0.000 2.272 40 L HA 0.552 4.888 4.340 -0.007 0.000 0.289 40 L C 0.777 177.715 176.870 0.114 0.000 1.032 40 L CA -0.640 54.269 54.840 0.115 0.000 0.810 40 L CB 1.171 43.293 42.059 0.105 0.000 1.205 40 L HN 0.622 nan 8.230 nan 0.000 0.422 41 G N 4.987 113.894 108.800 0.179 0.000 2.356 41 G HA2 0.542 4.498 3.960 -0.007 0.000 0.300 41 G HA3 0.542 4.498 3.960 -0.007 0.000 0.300 41 G C -0.217 174.794 174.900 0.184 0.000 1.107 41 G CA -0.350 44.851 45.100 0.168 0.000 0.960 41 G HN 0.659 nan 8.290 nan 0.000 0.418 42 I N -0.351 120.326 120.570 0.177 0.000 2.750 42 I HA 0.771 4.937 4.170 -0.007 0.000 0.308 42 I C -1.074 175.195 176.117 0.253 0.000 1.016 42 I CA -1.197 60.260 61.300 0.260 0.000 1.098 42 I CB 2.586 40.796 38.000 0.350 0.000 1.279 42 I HN 0.209 nan 8.210 nan 0.000 0.454 43 D N 2.541 123.071 120.400 0.216 0.000 2.419 43 D HA 0.597 5.233 4.640 -0.007 0.000 0.234 43 D C -0.905 175.406 176.300 0.019 0.000 1.014 43 D CA -0.732 53.317 54.000 0.083 0.000 0.919 43 D CB 1.687 42.459 40.800 -0.046 0.000 1.366 43 D HN 0.400 nan 8.370 nan 0.000 0.490 44 R N 1.248 121.641 120.500 -0.178 0.000 2.725 44 R HA 0.572 4.908 4.340 -0.007 0.000 0.277 44 R C -1.740 174.361 176.300 -0.332 0.000 0.987 44 R CA -0.641 55.155 56.100 -0.506 0.000 0.901 44 R CB 1.351 30.979 30.300 -1.120 0.000 1.207 44 R HN 0.565 nan 8.270 nan 0.000 0.463 45 I N 6.268 126.642 120.570 -0.327 0.000 2.595 45 I HA 0.255 4.420 4.170 -0.007 0.000 0.275 45 I C -1.419 174.596 176.117 -0.170 0.000 1.092 45 I CA -1.908 59.276 61.300 -0.193 0.000 1.145 45 I CB 2.117 40.041 38.000 -0.126 0.000 1.276 45 I HN 0.345 nan 8.210 nan 0.000 0.497 46 P HA -0.177 nan 4.420 nan 0.000 0.216 46 P C -0.298 177.117 177.300 0.192 0.000 1.153 46 P CA 1.879 65.001 63.100 0.037 0.000 0.858 46 P CB 0.030 31.823 31.700 0.155 0.000 0.789 47 Y N -3.343 116.993 120.300 0.061 0.000 2.655 47 Y HA 0.791 5.337 4.550 -0.007 0.000 0.336 47 Y C -0.009 175.982 175.900 0.152 0.000 1.154 47 Y CA -1.570 56.580 58.100 0.082 0.000 1.055 47 Y CB 0.419 38.906 38.460 0.045 0.000 1.295 47 Y HN -0.072 nan 8.280 nan 0.000 0.465 48 G N 0.631 109.591 108.800 0.267 0.000 2.521 48 G HA2 0.402 4.358 3.960 -0.007 0.000 0.323 48 G HA3 0.402 4.358 3.960 -0.007 0.000 0.323 48 G C -0.027 174.917 174.900 0.074 0.000 1.211 48 G CA -1.158 44.101 45.100 0.265 0.000 0.979 48 G HN 0.592 nan 8.290 nan 0.000 0.490 49 R N -0.473 119.856 120.500 -0.286 0.000 2.189 49 R HA 0.008 4.344 4.340 -0.007 0.000 0.218 49 R C 1.348 177.595 176.300 -0.087 0.000 1.074 49 R CA 0.824 56.716 56.100 -0.347 0.000 0.991 49 R CB 0.019 29.906 30.300 -0.688 0.000 0.883 49 R HN 0.481 nan 8.270 nan 0.000 0.457 50 K N -0.312 120.094 120.400 0.010 0.000 2.374 50 K HA 0.133 4.449 4.320 -0.007 0.000 0.202 50 K C 0.142 176.780 176.600 0.063 0.000 1.040 50 K CA -0.123 56.187 56.287 0.038 0.000 1.085 50 K CB 0.599 33.131 32.500 0.053 0.000 0.873 50 K HN -0.088 nan 8.250 nan 0.000 0.539 51 N N 0.308 119.068 118.700 0.101 0.000 2.616 51 N HA 0.101 4.837 4.740 -0.007 0.000 0.281 51 N C -1.131 174.455 175.510 0.127 0.000 1.145 51 N CA -0.019 53.086 53.050 0.091 0.000 0.919 51 N CB 1.812 40.354 38.487 0.090 0.000 1.509 51 N HN -0.200 nan 8.380 nan 0.000 0.537 52 S N 1.327 117.054 115.700 0.047 0.000 2.663 52 S HA 0.174 4.640 4.470 -0.007 0.000 0.243 52 S C 0.246 174.809 174.600 -0.061 0.000 1.009 52 S CA -0.434 57.742 58.200 -0.040 0.000 0.988 52 S CB 0.503 63.592 63.200 -0.185 0.000 0.896 52 S HN 0.541 nan 8.310 nan 0.000 0.502 53 E N 2.472 122.659 120.200 -0.023 0.000 2.428 53 E HA 0.088 4.434 4.350 -0.007 0.000 0.257 53 E C 0.020 176.601 176.600 -0.030 0.000 1.197 53 E CA -0.277 56.104 56.400 -0.032 0.000 0.974 53 E CB 0.136 29.819 29.700 -0.028 0.000 0.976 53 E HN 0.148 nan 8.360 nan 0.000 0.463 54 N N 0.696 119.377 118.700 -0.031 0.000 2.685 54 N HA -0.216 4.520 4.740 -0.007 0.000 0.251 54 N C -0.364 175.139 175.510 -0.011 0.000 1.020 54 N CA 0.684 53.721 53.050 -0.023 0.000 0.762 54 N CB -0.958 37.514 38.487 -0.025 0.000 0.958 54 N HN 0.367 nan 8.380 nan 0.000 0.539 55 I N 0.486 121.043 120.570 -0.023 0.000 2.919 55 I HA -0.085 4.081 4.170 -0.007 0.000 0.299 55 I C 1.837 177.960 176.117 0.010 0.000 1.221 55 I CA 1.623 62.917 61.300 -0.009 0.000 1.424 55 I CB -0.678 37.289 38.000 -0.055 0.000 1.358 55 I HN 0.559 nan 8.210 nan 0.000 0.551 56 G N 6.437 115.260 108.800 0.040 0.000 2.176 56 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.232 56 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.232 56 G C 0.905 175.824 174.900 0.032 0.000 0.986 56 G CA 0.146 45.270 45.100 0.039 0.000 0.643 56 G HN 0.632 nan 8.290 nan 0.000 0.522 57 R N -0.681 119.836 120.500 0.028 0.000 2.539 57 R HA 0.186 4.522 4.340 -0.007 0.000 0.342 57 R C 0.738 177.050 176.300 0.020 0.000 0.941 57 R CA -0.630 55.481 56.100 0.018 0.000 1.146 57 R CB 0.708 31.010 30.300 0.002 0.000 1.541 57 R HN 0.250 nan 8.270 nan 0.000 0.525 58 R N 3.555 124.075 120.500 0.033 0.000 2.537 58 R HA 0.036 4.372 4.340 -0.007 0.000 0.281 58 R C -2.151 174.183 176.300 0.056 0.000 0.988 58 R CA -0.887 55.225 56.100 0.020 0.000 1.077 58 R CB -0.042 30.294 30.300 0.060 0.000 0.932 58 R HN -0.033 nan 8.270 nan 0.000 0.409 59 P HA -0.030 nan 4.420 nan 0.000 0.268 59 P C -0.327 177.154 177.300 0.302 0.000 1.204 59 P CA 0.023 63.204 63.100 0.135 0.000 0.768 59 P CB 0.737 32.516 31.700 0.132 0.000 0.842 60 V N 3.149 123.231 119.914 0.280 0.000 2.583 60 V HA 0.408 4.524 4.120 -0.007 0.000 0.287 60 V C 0.834 177.152 176.094 0.373 0.000 1.051 60 V CA -0.009 62.490 62.300 0.332 0.000 1.010 60 V CB 0.659 32.593 31.823 0.185 0.000 0.988 60 V HN 0.765 nan 8.190 nan 0.000 0.478 61 A N 5.343 128.381 122.820 0.364 0.000 2.340 61 A HA 0.714 5.030 4.320 -0.007 0.000 0.297 61 A C -1.124 176.582 177.584 0.202 0.000 1.195 61 A CA -0.396 51.767 52.037 0.209 0.000 0.769 61 A CB 0.674 19.661 19.000 -0.021 0.000 1.163 61 A HN 0.681 nan 8.150 nan 0.000 0.472 62 F N 4.157 124.098 119.950 -0.016 0.000 2.411 62 F HA 0.655 5.178 4.527 -0.007 0.000 0.352 62 F C -0.808 174.764 175.800 -0.381 0.000 1.123 62 F CA -1.207 56.737 58.000 -0.093 0.000 1.044 62 F CB 0.997 39.974 39.000 -0.038 0.000 1.135 62 F HN 0.439 nan 8.300 nan 0.000 0.461 63 L N 5.991 126.537 121.223 -1.128 0.000 2.287 63 L HA 0.432 4.768 4.340 -0.007 0.000 0.287 63 L C -0.702 175.376 176.870 -1.320 0.000 1.022 63 L CA -0.971 52.996 54.840 -1.455 0.000 0.814 63 L CB 1.389 42.268 42.059 -1.966 0.000 1.217 63 L HN 0.519 nan 8.230 nan 0.000 0.420 64 Q N 4.066 123.295 119.800 -0.952 0.000 2.325 64 Q HA 0.252 4.588 4.340 -0.007 0.000 0.262 64 Q C -0.227 175.903 176.000 0.217 0.000 0.968 64 Q CA -0.440 55.118 55.803 -0.407 0.000 0.877 64 Q CB 0.738 29.229 28.738 -0.411 0.000 1.253 64 Q HN 0.553 nan 8.270 nan 0.000 0.448 65 H N 1.280 120.575 119.070 0.376 0.000 2.408 65 H HA 0.670 5.222 4.556 -0.007 0.000 0.352 65 H C -0.088 175.347 175.328 0.180 0.000 1.607 65 H CA -0.193 56.034 56.048 0.298 0.000 1.445 65 H CB 0.320 30.176 29.762 0.157 0.000 1.664 65 H HN 0.628 nan 8.280 nan 0.000 0.605 66 G N -0.477 108.431 108.800 0.180 0.000 2.971 66 G HA2 0.360 4.315 3.960 -0.007 0.000 0.235 66 G HA3 0.360 4.315 3.960 -0.007 0.000 0.235 66 G C -0.683 174.322 174.900 0.175 0.000 1.351 66 G CA -0.941 44.188 45.100 0.049 0.000 1.039 66 G HN 0.600 nan 8.290 nan 0.000 0.563 67 L N 0.165 121.430 121.223 0.069 0.000 2.578 67 L HA 0.171 4.507 4.340 -0.007 0.000 0.279 67 L C 1.124 178.076 176.870 0.137 0.000 1.227 67 L CA 0.585 55.493 54.840 0.112 0.000 0.900 67 L CB -0.283 41.740 42.059 -0.060 0.000 1.144 67 L HN 0.594 nan 8.230 nan 0.000 0.496 68 L N 3.179 124.529 121.223 0.211 0.000 4.179 68 L HA -0.320 4.016 4.340 -0.007 0.000 0.418 68 L C 0.444 177.402 176.870 0.147 0.000 1.168 68 L CA 0.674 55.623 54.840 0.183 0.000 0.972 68 L CB -2.007 40.131 42.059 0.131 0.000 2.005 68 L HN 0.915 nan 8.230 nan 0.000 0.935 69 A N -0.937 121.997 122.820 0.190 0.000 2.464 69 A HA 0.962 5.278 4.320 -0.007 0.000 0.268 69 A C 0.189 177.640 177.584 -0.223 0.000 1.244 69 A CA 0.380 52.465 52.037 0.081 0.000 0.871 69 A CB 1.800 20.861 19.000 0.102 0.000 1.400 69 A HN 0.374 nan 8.150 nan 0.000 0.455 70 S N -2.859 112.602 115.700 -0.400 0.000 2.819 70 S HA 0.636 5.102 4.470 -0.007 0.000 0.299 70 S C 0.822 175.237 174.600 -0.307 0.000 1.192 70 S CA 0.260 58.108 58.200 -0.588 0.000 0.847 70 S CB 0.755 64.053 63.200 0.164 0.000 1.224 70 S HN 1.990 nan 8.310 nan 0.000 0.537 71 A N 0.948 123.771 122.820 0.005 0.000 2.015 71 A HA 0.069 4.384 4.320 -0.007 0.000 0.219 71 A C 2.185 179.825 177.584 0.093 0.000 1.163 71 A CA 2.097 54.239 52.037 0.175 0.000 0.646 71 A CB -1.858 17.230 19.000 0.147 0.000 0.806 71 A HN 1.433 nan 8.150 nan 0.000 0.448 72 T N -1.803 112.765 114.554 0.023 0.000 2.946 72 T HA -0.172 4.174 4.350 -0.007 0.000 0.271 72 T C 1.467 176.154 174.700 -0.022 0.000 1.104 72 T CA 1.510 63.587 62.100 -0.039 0.000 1.114 72 T CB -0.659 68.151 68.868 -0.097 0.000 0.867 72 T HN 0.369 nan 8.240 nan 0.000 0.513 73 N N 0.944 119.584 118.700 -0.099 0.000 2.258 73 N HA -0.049 4.686 4.740 -0.007 0.000 0.187 73 N C 0.699 175.930 175.510 -0.464 0.000 1.012 73 N CA 1.106 53.973 53.050 -0.305 0.000 0.870 73 N CB -0.451 37.621 38.487 -0.691 0.000 0.977 73 N HN 0.764 nan 8.380 nan 0.000 0.434 74 W N 0.137 121.375 121.300 -0.103 0.000 3.278 74 W HA 0.362 5.018 4.660 -0.008 0.000 0.308 74 W C 0.795 177.113 176.519 -0.334 0.000 1.253 74 W CA -0.460 56.746 57.345 -0.232 0.000 1.759 74 W CB 0.072 29.352 29.460 -0.301 0.000 1.093 74 W HN -0.026 nan 8.180 nan 0.000 0.648 75 I N -4.189 116.322 120.570 -0.098 0.000 3.817 75 I HA 0.373 4.539 4.170 -0.007 0.000 0.322 75 I C 1.028 177.180 176.117 0.057 0.000 1.512 75 I CA -0.145 61.019 61.300 -0.226 0.000 1.066 75 I CB 0.007 37.781 38.000 -0.377 0.000 1.336 75 I HN -0.335 nan 8.210 nan 0.000 0.539 76 S N 1.326 117.083 115.700 0.095 0.000 2.507 76 S HA 0.087 4.553 4.470 -0.007 0.000 0.235 76 S C 0.944 175.615 174.600 0.117 0.000 0.988 76 S CA 0.934 59.211 58.200 0.130 0.000 0.944 76 S CB -0.314 63.059 63.200 0.289 0.000 0.762 76 S HN 0.617 nan 8.310 nan 0.000 0.526 77 N N -0.241 118.532 118.700 0.122 0.000 2.876 77 N HA 0.426 5.162 4.740 -0.007 0.000 0.241 77 N C -0.461 174.959 175.510 -0.149 0.000 1.564 77 N CA -0.484 52.596 53.050 0.049 0.000 0.976 77 N CB -0.126 38.399 38.487 0.064 0.000 2.134 77 N HN 0.065 nan 8.380 nan 0.000 0.378 78 L N 1.643 122.693 121.223 -0.288 0.000 2.399 78 L HA 0.349 4.685 4.340 -0.007 0.000 0.265 78 L C -1.491 175.009 176.870 -0.617 0.000 1.089 78 L CA -1.536 52.865 54.840 -0.731 0.000 0.802 78 L CB 1.271 43.075 42.059 -0.425 0.000 1.180 78 L HN 0.242 nan 8.230 nan 0.000 0.454 79 P HA -0.138 nan 4.420 nan 0.000 0.219 79 P C 0.728 177.930 177.300 -0.163 0.000 1.146 79 P CA 1.026 63.748 63.100 -0.629 0.000 0.808 79 P CB 0.029 31.374 31.700 -0.592 0.000 0.779 80 N N -0.328 118.276 118.700 -0.161 0.000 2.412 80 N HA -0.055 4.681 4.740 -0.007 0.000 0.184 80 N C 0.538 176.054 175.510 0.010 0.000 1.101 80 N CA 0.596 53.618 53.050 -0.046 0.000 0.881 80 N CB -1.023 37.435 38.487 -0.048 0.000 0.969 80 N HN 0.342 nan 8.380 nan 0.000 0.459 81 N N -1.699 117.010 118.700 0.015 0.000 2.232 81 N HA 0.095 4.831 4.740 -0.007 0.000 0.240 81 N C -1.075 174.557 175.510 0.203 0.000 1.307 81 N CA -0.533 52.590 53.050 0.121 0.000 0.859 81 N CB 0.376 38.904 38.487 0.069 0.000 1.260 81 N HN -0.149 nan 8.380 nan 0.000 0.501 82 S N 1.353 117.106 115.700 0.088 0.000 2.498 82 S HA 0.214 4.680 4.470 -0.007 0.000 0.317 82 S C 0.923 175.373 174.600 -0.251 0.000 1.090 82 S CA -0.676 57.523 58.200 -0.001 0.000 1.089 82 S CB 2.029 65.241 63.200 0.021 0.000 0.997 82 S HN 0.189 nan 8.310 nan 0.000 0.470 83 L N 4.818 125.675 121.223 -0.610 0.000 1.997 83 L HA -0.207 4.129 4.340 -0.007 0.000 0.216 83 L C 2.386 178.952 176.870 -0.507 0.000 1.074 83 L CA 2.670 57.003 54.840 -0.845 0.000 0.763 83 L CB -1.128 40.340 42.059 -0.984 0.000 0.890 83 L HN 0.819 nan 8.230 nan 0.000 0.434 84 A N -1.080 121.461 122.820 -0.464 0.000 1.892 84 A HA -0.263 4.053 4.320 -0.007 0.000 0.218 84 A C 2.105 179.390 177.584 -0.498 0.000 1.188 84 A CA 2.315 54.045 52.037 -0.512 0.000 0.631 84 A CB -1.121 17.526 19.000 -0.588 0.000 0.822 84 A HN 0.486 nan 8.150 nan 0.000 0.447 85 F N -0.218 119.514 119.950 -0.365 0.000 2.146 85 F HA -0.027 4.495 4.527 -0.007 0.000 0.298 85 F C 2.191 177.850 175.800 -0.236 0.000 1.096 85 F CA 0.713 58.413 58.000 -0.500 0.000 1.275 85 F CB -0.712 37.858 39.000 -0.716 0.000 1.008 85 F HN 0.110 nan 8.300 nan 0.000 0.480 86 I N -0.307 120.237 120.570 -0.043 0.000 2.208 86 I HA -0.313 3.853 4.170 -0.007 0.000 0.245 86 I C 2.356 178.455 176.117 -0.030 0.000 1.097 86 I CA 1.270 62.555 61.300 -0.025 0.000 1.363 86 I CB -0.596 37.358 38.000 -0.076 0.000 1.051 86 I HN 0.118 nan 8.210 nan 0.000 0.413 87 L N 0.444 121.588 121.223 -0.132 0.000 2.083 87 L HA -0.204 4.132 4.340 -0.007 0.000 0.209 87 L C 2.882 179.832 176.870 0.134 0.000 1.083 87 L CA 1.297 56.076 54.840 -0.102 0.000 0.752 87 L CB -0.727 41.166 42.059 -0.276 0.000 0.899 87 L HN 0.263 nan 8.230 nan 0.000 0.433 88 A N -0.081 122.795 122.820 0.094 0.000 1.877 88 A HA -0.222 4.094 4.320 -0.007 0.000 0.216 88 A C 1.859 179.579 177.584 0.227 0.000 1.186 88 A CA 1.899 54.044 52.037 0.181 0.000 0.620 88 A CB -0.508 18.610 19.000 0.197 0.000 0.822 88 A HN 0.353 nan 8.150 nan 0.000 0.443 89 D N -0.076 120.465 120.400 0.234 0.000 2.350 89 D HA 0.065 4.700 4.640 -0.007 0.000 0.216 89 D C 1.677 178.068 176.300 0.152 0.000 0.968 89 D CA 1.093 55.214 54.000 0.201 0.000 0.894 89 D CB -0.117 40.802 40.800 0.199 0.000 0.909 89 D HN 0.456 nan 8.370 nan 0.000 0.520 90 A N -0.370 122.559 122.820 0.182 0.000 2.275 90 A HA 0.449 4.765 4.320 -0.007 0.000 0.212 90 A C 1.666 179.352 177.584 0.170 0.000 1.201 90 A CA 0.831 52.989 52.037 0.201 0.000 0.843 90 A CB 0.165 19.316 19.000 0.252 0.000 0.873 90 A HN 0.211 nan 8.150 nan 0.000 0.492 91 G N -2.386 106.487 108.800 0.121 0.000 2.154 91 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.186 91 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.186 91 G C -0.193 174.578 174.900 -0.215 0.000 1.000 91 G CA -0.002 45.061 45.100 -0.061 0.000 0.664 91 G HN 0.350 nan 8.290 nan 0.000 0.513 92 Y N 0.330 120.667 120.300 0.063 0.000 2.453 92 Y HA 0.606 5.152 4.550 -0.007 0.000 0.326 92 Y C 0.274 176.230 175.900 0.092 0.000 1.186 92 Y CA -1.071 57.073 58.100 0.074 0.000 1.200 92 Y CB 1.251 39.733 38.460 0.037 0.000 1.247 92 Y HN 0.073 nan 8.280 nan 0.000 0.482 93 D N 1.192 121.758 120.400 0.276 0.000 2.443 93 D HA 0.324 4.960 4.640 -0.007 0.000 0.221 93 D C -1.347 175.109 176.300 0.261 0.000 1.097 93 D CA -0.191 53.945 54.000 0.226 0.000 0.865 93 D CB 0.428 41.398 40.800 0.283 0.000 1.034 93 D HN 0.223 nan 8.370 nan 0.000 0.511 94 V N 4.147 124.110 119.914 0.082 0.000 2.465 94 V HA 0.406 4.522 4.120 -0.007 0.000 0.279 94 V C -0.264 175.788 176.094 -0.069 0.000 1.045 94 V CA -0.565 61.758 62.300 0.038 0.000 0.938 94 V CB 0.656 32.423 31.823 -0.095 0.000 0.986 94 V HN 0.464 nan 8.190 nan 0.000 0.467 95 W N 4.696 126.028 121.300 0.053 0.000 2.632 95 W HA 0.745 5.400 4.660 -0.007 0.000 0.328 95 W C -0.701 175.839 176.519 0.034 0.000 1.044 95 W CA -0.597 56.840 57.345 0.153 0.000 1.225 95 W CB 1.536 31.192 29.460 0.327 0.000 1.396 95 W HN 0.321 nan 8.180 nan 0.000 0.499 96 L N 3.888 125.253 121.223 0.237 0.000 2.316 96 L HA 0.662 4.998 4.340 -0.007 0.000 0.280 96 L C 0.743 177.751 176.870 0.230 0.000 1.006 96 L CA -0.786 54.074 54.840 0.034 0.000 0.836 96 L CB 0.702 42.773 42.059 0.020 0.000 1.221 96 L HN 0.570 nan 8.230 nan 0.000 0.418 97 G N 2.311 111.189 108.800 0.130 0.000 2.580 97 G HA2 0.425 4.380 3.960 -0.007 0.000 0.278 97 G HA3 0.425 4.380 3.960 -0.007 0.000 0.278 97 G C -0.697 174.458 174.900 0.425 0.000 1.212 97 G CA -0.431 44.937 45.100 0.446 0.000 0.939 97 G HN 0.705 nan 8.290 nan 0.000 0.513 98 N N -0.921 118.048 118.700 0.448 0.000 2.454 98 N HA 0.347 5.083 4.740 -0.007 0.000 0.291 98 N C -0.780 174.988 175.510 0.430 0.000 1.079 98 N CA -0.457 52.928 53.050 0.559 0.000 0.893 98 N CB 2.072 40.808 38.487 0.414 0.000 1.512 98 N HN 0.386 nan 8.380 nan 0.000 0.497 99 S N 1.226 117.215 115.700 0.481 0.000 2.565 99 S HA 0.167 4.633 4.470 -0.007 0.000 0.276 99 S C 0.214 174.891 174.600 0.129 0.000 1.326 99 S CA -0.686 57.639 58.200 0.207 0.000 1.045 99 S CB 0.307 63.603 63.200 0.160 0.000 0.918 99 S HN 0.519 nan 8.310 nan 0.000 0.505 100 R N 1.201 121.629 120.500 -0.121 0.000 2.566 100 R HA 0.276 4.612 4.340 -0.007 0.000 0.273 100 R C 1.084 177.270 176.300 -0.190 0.000 0.981 100 R CA 0.630 56.510 56.100 -0.366 0.000 1.091 100 R CB -0.590 29.058 30.300 -1.087 0.000 0.924 100 R HN 0.892 nan 8.270 nan 0.000 0.411 101 G N 2.135 110.988 108.800 0.089 0.000 2.279 101 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.223 101 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.223 101 G C 0.109 175.336 174.900 0.545 0.000 1.015 101 G CA 0.187 45.625 45.100 0.564 0.000 0.621 101 G HN 1.016 nan 8.290 nan 0.000 0.506 102 N N -0.160 118.745 118.700 0.341 0.000 2.327 102 N HA 0.379 5.115 4.740 -0.007 0.000 0.257 102 N C 1.435 176.972 175.510 0.045 0.000 1.281 102 N CA 0.327 53.506 53.050 0.214 0.000 0.942 102 N CB 0.363 38.963 38.487 0.189 0.000 1.199 102 N HN 0.001 nan 8.380 nan 0.000 0.532 103 T N -0.714 113.695 114.554 -0.243 0.000 2.714 103 T HA -0.173 4.172 4.350 -0.007 0.000 0.268 103 T C 0.367 174.614 174.700 -0.755 0.000 1.036 103 T CA 1.433 63.100 62.100 -0.722 0.000 1.148 103 T CB -0.278 67.626 68.868 -1.607 0.000 0.856 103 T HN 0.620 nan 8.240 nan 0.000 0.462 104 W N 0.147 121.513 121.300 0.110 0.000 2.818 104 W HA 0.703 5.359 4.660 -0.007 0.000 0.403 104 W C 0.535 177.127 176.519 0.123 0.000 0.991 104 W CA -0.671 56.735 57.345 0.102 0.000 1.925 104 W CB -0.040 29.467 29.460 0.079 0.000 1.166 104 W HN 0.174 nan 8.180 nan 0.000 0.605 105 A N 1.070 124.042 122.820 0.253 0.000 3.045 105 A HA 0.368 4.684 4.320 -0.007 0.000 0.244 105 A C 0.329 178.050 177.584 0.227 0.000 0.917 105 A CA -0.414 51.757 52.037 0.223 0.000 1.075 105 A CB -0.050 19.072 19.000 0.203 0.000 1.202 105 A HN 0.104 nan 8.150 nan 0.000 0.486 106 R N 0.558 121.209 120.500 0.253 0.000 2.997 106 R HA 0.372 4.708 4.340 -0.007 0.000 0.358 106 R C -0.258 176.239 176.300 0.328 0.000 1.191 106 R CA -0.074 56.236 56.100 0.350 0.000 1.113 106 R CB 0.022 30.481 30.300 0.264 0.000 1.433 106 R HN 0.470 nan 8.270 nan 0.000 0.584 107 R N 0.785 121.522 120.500 0.395 0.000 2.522 107 R HA 0.263 4.599 4.340 -0.007 0.000 0.283 107 R C -1.774 174.696 176.300 0.283 0.000 1.074 107 R CA -0.644 55.624 56.100 0.281 0.000 0.925 107 R CB 1.295 31.675 30.300 0.133 0.000 1.205 107 R HN 0.161 nan 8.270 nan 0.000 0.436 108 N N 4.441 123.310 118.700 0.282 0.000 2.335 108 N HA 0.265 5.001 4.740 -0.007 0.000 0.304 108 N C 0.594 175.994 175.510 -0.184 0.000 1.135 108 N CA -0.453 52.550 53.050 -0.078 0.000 0.817 108 N CB 1.779 40.171 38.487 -0.158 0.000 1.294 108 N HN 0.616 nan 8.380 nan 0.000 0.497 109 L N 1.693 122.629 121.223 -0.478 0.000 2.072 109 L HA -0.073 4.263 4.340 -0.007 0.000 0.205 109 L C 1.339 177.871 176.870 -0.563 0.000 1.079 109 L CA 1.168 55.638 54.840 -0.618 0.000 0.752 109 L CB -0.281 41.150 42.059 -1.046 0.000 0.906 109 L HN 0.628 nan 8.230 nan 0.000 0.436 110 Y N -2.720 117.487 120.300 -0.154 0.000 2.479 110 Y HA 0.096 4.642 4.550 -0.007 0.000 0.283 110 Y C 0.368 175.987 175.900 -0.469 0.000 1.109 110 Y CA -0.635 57.255 58.100 -0.351 0.000 1.239 110 Y CB 0.059 38.208 38.460 -0.519 0.000 1.108 110 Y HN -0.076 nan 8.280 nan 0.000 0.548 111 Y N -0.523 119.831 120.300 0.091 0.000 2.567 111 Y HA 0.474 5.020 4.550 -0.007 0.000 0.333 111 Y C 0.280 176.267 175.900 0.145 0.000 1.106 111 Y CA -1.795 56.395 58.100 0.150 0.000 1.157 111 Y CB 1.393 39.982 38.460 0.216 0.000 1.277 111 Y HN -0.328 nan 8.280 nan 0.000 0.490 112 S N 1.176 117.037 115.700 0.268 0.000 2.586 112 S HA 0.280 4.746 4.470 -0.007 0.000 0.274 112 S C -1.939 172.569 174.600 -0.153 0.000 1.281 112 S CA -1.620 56.619 58.200 0.066 0.000 1.035 112 S CB 0.910 64.154 63.200 0.074 0.000 0.962 112 S HN 0.429 nan 8.310 nan 0.000 0.512 113 P HA -0.040 nan 4.420 nan 0.000 0.221 113 P C 0.228 177.488 177.300 -0.067 0.000 1.145 113 P CA 0.957 63.543 63.100 -0.857 0.000 0.795 113 P CB 0.088 31.526 31.700 -0.437 0.000 0.775 114 D N -1.298 119.136 120.400 0.057 0.000 2.349 114 D HA 0.001 4.636 4.640 -0.007 0.000 0.215 114 D C 0.750 177.196 176.300 0.244 0.000 1.016 114 D CA 0.527 54.636 54.000 0.183 0.000 0.870 114 D CB -0.074 40.792 40.800 0.112 0.000 0.917 114 D HN 0.256 nan 8.370 nan 0.000 0.524 115 S N -0.295 115.565 115.700 0.267 0.000 2.601 115 S HA 0.208 4.674 4.470 -0.007 0.000 0.271 115 S C 1.469 176.305 174.600 0.393 0.000 1.305 115 S CA -0.786 57.597 58.200 0.305 0.000 1.022 115 S CB 2.252 65.655 63.200 0.338 0.000 0.940 115 S HN -0.148 nan 8.310 nan 0.000 0.525 116 V N 2.153 122.252 119.914 0.307 0.000 2.515 116 V HA -0.109 4.007 4.120 -0.007 0.000 0.250 116 V C 2.370 178.621 176.094 0.263 0.000 1.058 116 V CA 2.038 64.516 62.300 0.298 0.000 1.064 116 V CB -1.262 30.686 31.823 0.208 0.000 0.675 116 V HN 0.884 nan 8.190 nan 0.000 0.461 117 E N -0.165 120.133 120.200 0.163 0.000 2.150 117 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 117 E C 1.832 178.365 176.600 -0.112 0.000 0.985 117 E CA 1.115 57.480 56.400 -0.058 0.000 0.814 117 E CB -0.448 29.049 29.700 -0.339 0.000 0.752 117 E HN 0.632 nan 8.360 nan 0.000 0.466 118 F N -0.635 119.250 119.950 -0.109 0.000 2.161 118 F HA -0.151 4.372 4.527 -0.007 0.000 0.300 118 F C 0.768 176.559 175.800 -0.015 0.000 1.089 118 F CA 1.210 59.155 58.000 -0.091 0.000 1.282 118 F CB 0.062 38.941 39.000 -0.200 0.000 1.010 118 F HN 0.012 nan 8.300 nan 0.000 0.485 119 W N 0.243 121.754 121.300 0.353 0.000 3.305 119 W HA 0.451 5.107 4.660 -0.007 0.000 0.392 119 W C 0.802 177.116 176.519 -0.342 0.000 1.121 119 W CA 0.110 57.431 57.345 -0.039 0.000 1.909 119 W CB -0.513 28.960 29.460 0.023 0.000 1.065 119 W HN -0.027 nan 8.180 nan 0.000 0.714 120 A N 1.548 124.399 122.820 0.051 0.000 3.135 120 A HA 0.463 4.779 4.320 -0.007 0.000 0.253 120 A C -0.692 176.909 177.584 0.028 0.000 1.638 120 A CA 0.009 52.063 52.037 0.028 0.000 1.295 120 A CB -1.446 17.695 19.000 0.236 0.000 1.106 120 A HN 0.252 nan 8.150 nan 0.000 0.648 121 F N -1.654 118.186 119.950 -0.184 0.000 2.685 121 F HA 0.835 5.358 4.527 -0.007 0.000 0.315 121 F C -0.181 175.397 175.800 -0.370 0.000 1.126 121 F CA -0.607 57.241 58.000 -0.253 0.000 0.950 121 F CB 0.846 39.706 39.000 -0.234 0.000 1.360 121 F HN 0.161 nan 8.300 nan 0.000 0.469 122 S N 0.326 116.012 115.700 -0.023 0.000 2.880 122 S HA 0.474 4.940 4.470 -0.007 0.000 0.308 122 S C 0.234 174.861 174.600 0.046 0.000 1.195 122 S CA -0.249 57.874 58.200 -0.128 0.000 0.866 122 S CB 0.469 63.369 63.200 -0.500 0.000 1.254 122 S HN 1.156 nan 8.310 nan 0.000 0.571 123 F N 0.490 120.422 119.950 -0.030 0.000 2.641 123 F HA 0.231 4.755 4.527 -0.006 0.000 0.298 123 F C 1.286 177.072 175.800 -0.024 0.000 1.146 123 F CA 0.503 58.476 58.000 -0.045 0.000 1.464 123 F CB -0.895 38.016 39.000 -0.149 0.000 1.101 123 F HN 0.337 nan 8.300 nan 0.000 0.585 124 D N 1.398 121.703 120.400 -0.159 0.000 2.097 124 D HA -0.137 4.499 4.640 -0.007 0.000 0.197 124 D C 1.953 178.263 176.300 0.018 0.000 0.984 124 D CA 1.555 55.560 54.000 0.009 0.000 0.826 124 D CB -0.224 40.619 40.800 0.072 0.000 0.973 124 D HN 0.336 nan 8.370 nan 0.000 0.460 125 E N 0.063 120.288 120.200 0.041 0.000 2.150 125 E HA -0.059 4.287 4.350 -0.007 0.000 0.193 125 E C 2.143 178.745 176.600 0.003 0.000 0.985 125 E CA 0.533 56.971 56.400 0.063 0.000 0.814 125 E CB -0.188 29.609 29.700 0.161 0.000 0.752 125 E HN 0.314 nan 8.360 nan 0.000 0.466 126 M N -0.393 119.210 119.600 0.006 0.000 2.175 126 M HA -0.101 4.375 4.480 -0.007 0.000 0.264 126 M C 2.155 178.456 176.300 0.003 0.000 1.063 126 M CA 1.559 56.862 55.300 0.006 0.000 1.119 126 M CB -0.091 32.548 32.600 0.064 0.000 1.377 126 M HN 0.184 nan 8.290 nan 0.000 0.415 127 A N -0.070 122.742 122.820 -0.014 0.000 1.898 127 A HA -0.144 4.172 4.320 -0.007 0.000 0.214 127 A C 2.098 179.613 177.584 -0.114 0.000 1.183 127 A CA 1.573 53.566 52.037 -0.073 0.000 0.622 127 A CB -0.470 18.480 19.000 -0.084 0.000 0.824 127 A HN 0.405 nan 8.150 nan 0.000 0.444 128 K N -2.138 118.146 120.400 -0.193 0.000 2.155 128 K HA -0.068 4.247 4.320 -0.007 0.000 0.203 128 K C 1.337 177.657 176.600 -0.466 0.000 1.052 128 K CA 1.507 57.558 56.287 -0.394 0.000 0.948 128 K CB -0.119 32.002 32.500 -0.632 0.000 0.728 128 K HN 0.675 nan 8.250 nan 0.000 0.448 129 Y N -1.026 119.298 120.300 0.040 0.000 2.673 129 Y HA 0.089 4.635 4.550 -0.007 0.000 0.278 129 Y C 1.747 177.657 175.900 0.018 0.000 1.127 129 Y CA -0.493 57.629 58.100 0.036 0.000 1.261 129 Y CB 0.138 38.627 38.460 0.049 0.000 1.412 129 Y HN -0.032 nan 8.280 nan 0.000 0.496 130 D N 1.152 121.636 120.400 0.140 0.000 2.103 130 D HA -0.190 4.446 4.640 -0.007 0.000 0.190 130 D C 2.112 178.458 176.300 0.076 0.000 0.997 130 D CA 1.540 55.590 54.000 0.083 0.000 0.833 130 D CB -0.404 40.423 40.800 0.044 0.000 0.961 130 D HN 0.164 nan 8.370 nan 0.000 0.447 131 L N 0.274 121.534 121.223 0.062 0.000 1.955 131 L HA -0.151 4.185 4.340 -0.007 0.000 0.213 131 L C -0.472 176.408 176.870 0.015 0.000 1.072 131 L CA 1.495 56.366 54.840 0.051 0.000 0.755 131 L CB -1.470 40.603 42.059 0.023 0.000 0.888 131 L HN 0.087 nan 8.230 nan 0.000 0.432 132 P HA -0.241 nan 4.420 nan 0.000 0.215 132 P C 1.444 178.760 177.300 0.026 0.000 1.163 132 P CA 2.138 65.259 63.100 0.036 0.000 0.894 132 P CB -0.068 31.672 31.700 0.067 0.000 0.791 133 A N -1.235 121.620 122.820 0.059 0.000 1.883 133 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 133 A C 2.281 179.878 177.584 0.022 0.000 1.186 133 A CA 2.718 54.789 52.037 0.058 0.000 0.624 133 A CB -1.909 17.138 19.000 0.078 0.000 0.822 133 A HN 0.183 nan 8.150 nan 0.000 0.444 134 T N 0.177 114.713 114.554 -0.030 0.000 2.737 134 T HA -0.056 4.290 4.350 -0.007 0.000 0.265 134 T C 1.815 176.368 174.700 -0.244 0.000 1.038 134 T CA 1.522 63.553 62.100 -0.116 0.000 1.144 134 T CB -0.388 68.400 68.868 -0.134 0.000 0.866 134 T HN 0.420 nan 8.240 nan 0.000 0.434 135 I N 1.182 121.578 120.570 -0.290 0.000 2.252 135 I HA -0.141 4.024 4.170 -0.007 0.000 0.245 135 I C 2.256 178.241 176.117 -0.221 0.000 1.102 135 I CA 1.073 62.175 61.300 -0.330 0.000 1.385 135 I CB -0.354 37.517 38.000 -0.215 0.000 1.064 135 I HN 0.098 nan 8.210 nan 0.000 0.414 136 D N 0.684 121.015 120.400 -0.116 0.000 2.117 136 D HA -0.217 4.419 4.640 -0.007 0.000 0.197 136 D C 1.905 178.141 176.300 -0.107 0.000 0.987 136 D CA 1.282 55.230 54.000 -0.087 0.000 0.829 136 D CB -0.333 40.453 40.800 -0.023 0.000 0.961 136 D HN 0.271 nan 8.370 nan 0.000 0.460 137 F N 1.125 120.945 119.950 -0.217 0.000 2.102 137 F HA -0.132 4.390 4.527 -0.007 0.000 0.298 137 F C 2.125 177.686 175.800 -0.399 0.000 1.105 137 F CA 1.237 59.094 58.000 -0.238 0.000 1.239 137 F CB -0.201 38.685 39.000 -0.189 0.000 0.991 137 F HN -0.120 nan 8.300 nan 0.000 0.474 138 I N 0.202 120.519 120.570 -0.423 0.000 2.179 138 I HA -0.334 3.832 4.170 -0.007 0.000 0.242 138 I C 2.356 178.078 176.117 -0.658 0.000 1.088 138 I CA 1.384 62.135 61.300 -0.914 0.000 1.357 138 I CB -0.648 36.667 38.000 -1.142 0.000 1.051 138 I HN 0.192 nan 8.210 nan 0.000 0.409 139 L N 0.570 121.534 121.223 -0.431 0.000 2.083 139 L HA -0.215 4.121 4.340 -0.007 0.000 0.209 139 L C 2.607 179.322 176.870 -0.259 0.000 1.083 139 L CA 1.346 56.014 54.840 -0.288 0.000 0.752 139 L CB -0.604 41.331 42.059 -0.208 0.000 0.899 139 L HN 0.269 nan 8.230 nan 0.000 0.433 140 K N 0.691 120.911 120.400 -0.301 0.000 2.155 140 K HA -0.217 4.099 4.320 -0.007 0.000 0.203 140 K C 2.173 178.591 176.600 -0.304 0.000 1.052 140 K CA 1.208 57.336 56.287 -0.264 0.000 0.948 140 K CB 0.208 32.553 32.500 -0.258 0.000 0.728 140 K HN -0.008 nan 8.250 nan 0.000 0.448 141 K N 0.223 120.351 120.400 -0.454 0.000 2.044 141 K HA -0.060 4.256 4.320 -0.007 0.000 0.204 141 K C 1.942 178.437 176.600 -0.176 0.000 1.049 141 K CA 2.015 58.062 56.287 -0.400 0.000 0.945 141 K CB -0.245 31.872 32.500 -0.639 0.000 0.724 141 K HN 0.280 nan 8.250 nan 0.000 0.440 142 T N -3.456 111.008 114.554 -0.149 0.000 2.985 142 T HA 0.130 4.476 4.350 -0.007 0.000 0.266 142 T C 1.494 176.174 174.700 -0.033 0.000 1.076 142 T CA 0.778 62.872 62.100 -0.011 0.000 1.135 142 T CB -0.238 68.656 68.868 0.042 0.000 0.890 142 T HN 0.380 nan 8.240 nan 0.000 0.480 143 G N 0.865 109.615 108.800 -0.084 0.000 2.143 143 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.249 143 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.249 143 G C -0.054 174.814 174.900 -0.054 0.000 0.981 143 G CA -0.017 45.044 45.100 -0.065 0.000 0.665 143 G HN 0.638 nan 8.290 nan 0.000 0.528 144 Q N 0.060 119.824 119.800 -0.060 0.000 2.312 144 Q HA 0.323 4.659 4.340 -0.007 0.000 0.236 144 Q C 0.775 176.734 176.000 -0.070 0.000 0.965 144 Q CA -0.269 55.505 55.803 -0.049 0.000 0.894 144 Q CB 0.932 29.650 28.738 -0.033 0.000 1.225 144 Q HN 0.295 nan 8.270 nan 0.000 0.478 145 D N 0.650 121.014 120.400 -0.060 0.000 2.216 145 D HA 0.040 4.676 4.640 -0.007 0.000 0.208 145 D C -0.087 176.162 176.300 -0.085 0.000 0.960 145 D CA 1.152 55.112 54.000 -0.067 0.000 0.861 145 D CB 0.720 41.489 40.800 -0.052 0.000 0.985 145 D HN 0.322 nan 8.370 nan 0.000 0.493 146 K N -0.168 120.179 120.400 -0.089 0.000 2.466 146 K HA 0.561 4.877 4.320 -0.007 0.000 0.260 146 K C -1.150 175.380 176.600 -0.117 0.000 1.011 146 K CA -0.878 55.340 56.287 -0.116 0.000 0.871 146 K CB 2.619 35.044 32.500 -0.125 0.000 1.404 146 K HN -0.161 nan 8.250 nan 0.000 0.450 147 L N -2.433 118.715 121.223 -0.126 0.000 2.409 147 L HA 0.532 4.868 4.340 -0.007 0.000 0.255 147 L C -0.879 175.958 176.870 -0.054 0.000 1.027 147 L CA -0.778 54.022 54.840 -0.067 0.000 0.834 147 L CB 1.088 43.145 42.059 -0.004 0.000 1.426 147 L HN 0.472 nan 8.230 nan 0.000 0.411 148 H N 0.956 120.135 119.070 0.182 0.000 2.723 148 H HA 0.268 4.820 4.556 -0.007 0.000 0.294 148 H C -1.504 173.987 175.328 0.273 0.000 1.079 148 H CA 0.091 56.292 56.048 0.255 0.000 1.411 148 H CB 0.992 30.884 29.762 0.217 0.000 1.439 148 H HN 0.741 nan 8.280 nan 0.000 0.474 149 Y N 3.812 124.287 120.300 0.292 0.000 2.341 149 Y HA 0.295 4.841 4.550 -0.007 0.000 0.340 149 Y C -0.797 175.248 175.900 0.242 0.000 0.997 149 Y CA -0.566 57.655 58.100 0.202 0.000 1.149 149 Y CB 0.649 39.143 38.460 0.056 0.000 1.171 149 Y HN 0.266 nan 8.280 nan 0.000 0.494 150 V N 6.303 126.051 119.914 -0.276 0.000 2.409 150 V HA 0.733 4.849 4.120 -0.007 0.000 0.291 150 V C 0.227 176.051 176.094 -0.451 0.000 1.020 150 V CA -0.449 61.744 62.300 -0.179 0.000 0.848 150 V CB 1.179 32.745 31.823 -0.429 0.000 0.990 150 V HN 0.960 nan 8.190 nan 0.000 0.430 151 G N 1.960 110.788 108.800 0.047 0.000 2.569 151 G HA2 0.651 4.607 3.960 -0.007 0.000 0.300 151 G HA3 0.651 4.607 3.960 -0.007 0.000 0.300 151 G C -1.523 173.615 174.900 0.396 0.000 1.269 151 G CA -0.490 44.696 45.100 0.144 0.000 0.959 151 G HN 0.792 nan 8.290 nan 0.000 0.478 152 H N 0.523 119.755 119.070 0.270 0.000 2.782 152 H HA 0.506 5.057 4.556 -0.007 0.000 0.347 152 H C 0.417 175.794 175.328 0.083 0.000 1.038 152 H CA 0.279 56.422 56.048 0.158 0.000 1.255 152 H CB 1.815 31.614 29.762 0.063 0.000 1.623 152 H HN 0.775 nan 8.280 nan 0.000 0.525 153 S N 2.454 117.948 115.700 -0.343 0.000 4.064 153 S HA -0.367 4.099 4.470 -0.007 0.000 0.625 153 S C 1.654 176.186 174.600 -0.115 0.000 2.010 153 S CA 1.642 59.672 58.200 -0.283 0.000 4.186 153 S CB -1.243 61.685 63.200 -0.454 0.000 0.211 153 S HN 0.916 nan 8.310 nan 0.000 0.605 154 Q N 1.131 120.852 119.800 -0.131 0.000 2.368 154 Q HA -0.072 4.263 4.340 -0.007 0.000 0.210 154 Q C 1.955 177.970 176.000 0.025 0.000 0.982 154 Q CA 1.788 57.600 55.803 0.015 0.000 0.884 154 Q CB -0.965 27.825 28.738 0.087 0.000 0.933 154 Q HN 0.753 nan 8.270 nan 0.000 0.460 155 G N -0.114 108.694 108.800 0.013 0.000 2.443 155 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.219 155 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.219 155 G C 1.410 176.394 174.900 0.140 0.000 1.131 155 G CA 1.290 46.425 45.100 0.058 0.000 0.775 155 G HN 0.567 nan 8.290 nan 0.000 0.547 156 T N -2.692 111.939 114.554 0.127 0.000 3.031 156 T HA 0.006 4.352 4.350 -0.007 0.000 0.254 156 T C 2.304 176.933 174.700 -0.119 0.000 1.060 156 T CA 1.534 63.696 62.100 0.102 0.000 1.135 156 T CB -0.383 68.517 68.868 0.055 0.000 0.896 156 T HN 0.074 nan 8.240 nan 0.000 0.472 157 T N 3.878 118.479 114.554 0.078 0.000 2.622 157 T HA -0.069 4.277 4.350 -0.007 0.000 0.266 157 T C 1.959 176.691 174.700 0.053 0.000 1.047 157 T CA 1.966 64.150 62.100 0.140 0.000 1.159 157 T CB -0.648 68.187 68.868 -0.055 0.000 0.863 157 T HN 0.711 nan 8.240 nan 0.000 0.422 158 I N 0.194 120.749 120.570 -0.026 0.000 2.361 158 I HA 0.020 4.186 4.170 -0.007 0.000 0.251 158 I C 2.617 178.541 176.117 -0.320 0.000 1.133 158 I CA 1.570 62.824 61.300 -0.076 0.000 1.413 158 I CB -1.100 36.892 38.000 -0.012 0.000 1.073 158 I HN 0.227 nan 8.210 nan 0.000 0.424 159 G N 1.156 109.678 108.800 -0.463 0.000 2.408 159 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.217 159 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.217 159 G C 1.446 175.833 174.900 -0.855 0.000 1.150 159 G CA 0.613 44.973 45.100 -1.233 0.000 0.776 159 G HN 0.460 nan 8.290 nan 0.000 0.542 160 F N 0.603 120.532 119.950 -0.035 0.000 2.113 160 F HA 0.077 4.600 4.527 -0.007 0.000 0.297 160 F C 2.626 178.441 175.800 0.025 0.000 1.103 160 F CA 0.486 58.566 58.000 0.133 0.000 1.248 160 F CB -0.183 38.936 39.000 0.198 0.000 0.999 160 F HN 0.040 nan 8.300 nan 0.000 0.475 161 I N 0.128 120.747 120.570 0.081 0.000 2.099 161 I HA -0.349 3.817 4.170 -0.007 0.000 0.239 161 I C 2.715 178.761 176.117 -0.118 0.000 1.066 161 I CA 1.294 62.460 61.300 -0.223 0.000 1.324 161 I CB -0.830 36.884 38.000 -0.476 0.000 1.037 161 I HN 0.131 nan 8.210 nan 0.000 0.401 162 A N 1.231 123.922 122.820 -0.214 0.000 1.834 162 A HA -0.209 4.107 4.320 -0.007 0.000 0.216 162 A C 2.175 179.794 177.584 0.059 0.000 1.203 162 A CA 1.567 53.515 52.037 -0.148 0.000 0.621 162 A CB -1.422 17.391 19.000 -0.310 0.000 0.841 162 A HN 0.436 nan 8.150 nan 0.000 0.446 163 F N 0.859 120.781 119.950 -0.047 0.000 2.605 163 F HA -0.140 4.383 4.527 -0.007 0.000 0.296 163 F C 2.202 178.053 175.800 0.086 0.000 1.146 163 F CA 0.638 58.634 58.000 -0.007 0.000 1.478 163 F CB -0.103 38.879 39.000 -0.031 0.000 1.107 163 F HN 0.411 nan 8.300 nan 0.000 0.600 164 S N -1.812 114.042 115.700 0.257 0.000 2.603 164 S HA 0.030 4.496 4.470 -0.007 0.000 0.232 164 S C 1.105 175.810 174.600 0.175 0.000 1.016 164 S CA 0.320 58.657 58.200 0.227 0.000 0.976 164 S CB -0.119 63.219 63.200 0.231 0.000 0.921 164 S HN 0.280 nan 8.310 nan 0.000 0.516 165 T N -2.031 112.611 114.554 0.147 0.000 2.986 165 T HA 0.337 4.683 4.350 -0.007 0.000 0.264 165 T C 0.160 174.919 174.700 0.099 0.000 0.964 165 T CA -0.301 61.872 62.100 0.122 0.000 0.895 165 T CB -0.133 68.812 68.868 0.129 0.000 1.163 165 T HN 0.230 nan 8.240 nan 0.000 0.517 166 N N 2.594 121.358 118.700 0.107 0.000 2.851 166 N HA 0.317 5.053 4.740 -0.007 0.000 0.248 166 N C -1.991 173.573 175.510 0.090 0.000 1.221 166 N CA -2.154 50.949 53.050 0.089 0.000 0.847 166 N CB 2.061 40.602 38.487 0.088 0.000 1.150 166 N HN 0.046 nan 8.380 nan 0.000 0.507 167 P HA -0.198 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.473 177.300 0.024 0.000 1.150 167 P CA 1.146 64.277 63.100 0.051 0.000 0.843 167 P CB 0.727 32.449 31.700 0.037 0.000 0.787 168 K N -0.507 119.905 120.400 0.021 0.000 2.057 168 K HA -0.125 4.191 4.320 -0.007 0.000 0.206 168 K C 2.243 178.834 176.600 -0.014 0.000 1.050 168 K CA 0.815 57.102 56.287 0.001 0.000 0.935 168 K CB -0.543 31.961 32.500 0.006 0.000 0.715 168 K HN -0.034 nan 8.250 nan 0.000 0.439 169 L N 1.189 122.418 121.223 0.009 0.000 2.027 169 L HA -0.038 4.298 4.340 -0.007 0.000 0.206 169 L C 2.245 179.061 176.870 -0.091 0.000 1.074 169 L CA 2.069 56.907 54.840 -0.004 0.000 0.745 169 L CB -0.824 41.283 42.059 0.081 0.000 0.898 169 L HN 0.224 nan 8.230 nan 0.000 0.433 170 A N -0.531 122.256 122.820 -0.055 0.000 1.917 170 A HA -0.325 3.991 4.320 -0.007 0.000 0.219 170 A C 2.445 179.896 177.584 -0.222 0.000 1.182 170 A CA 2.185 54.103 52.037 -0.199 0.000 0.633 170 A CB -0.761 18.242 19.000 0.004 0.000 0.819 170 A HN 0.521 nan 8.150 nan 0.000 0.448 171 K N -0.311 120.018 120.400 -0.118 0.000 2.442 171 K HA -0.073 4.243 4.320 -0.007 0.000 0.198 171 K C 1.301 177.825 176.600 -0.127 0.000 1.042 171 K CA 0.838 57.065 56.287 -0.101 0.000 0.958 171 K CB -0.065 32.399 32.500 -0.060 0.000 0.766 171 K HN 0.538 nan 8.250 nan 0.000 0.474 172 R N 0.333 120.733 120.500 -0.166 0.000 2.388 172 R HA 0.172 4.508 4.340 -0.007 0.000 0.247 172 R C -0.295 175.876 176.300 -0.215 0.000 0.931 172 R CA -0.091 55.911 56.100 -0.163 0.000 1.082 172 R CB 0.480 30.696 30.300 -0.140 0.000 1.135 172 R HN 0.036 nan 8.270 nan 0.000 0.525 173 I N 1.871 122.261 120.570 -0.299 0.000 2.328 173 I HA 0.126 4.292 4.170 -0.007 0.000 0.287 173 I C 1.046 177.042 176.117 -0.203 0.000 1.012 173 I CA -0.510 60.586 61.300 -0.340 0.000 1.195 173 I CB 1.626 39.184 38.000 -0.736 0.000 1.350 173 I HN -0.117 nan 8.210 nan 0.000 0.464 174 K N 4.635 124.936 120.400 -0.164 0.000 1.973 174 K HA -0.012 4.304 4.320 -0.007 0.000 0.212 174 K C 0.309 176.909 176.600 0.001 0.000 1.047 174 K CA 1.644 57.854 56.287 -0.127 0.000 0.937 174 K CB 0.139 32.420 32.500 -0.366 0.000 0.721 174 K HN 0.623 nan 8.250 nan 0.000 0.440 175 T N -0.677 113.946 114.554 0.115 0.000 2.916 175 T HA 0.332 4.677 4.350 -0.007 0.000 0.305 175 T C -1.530 173.214 174.700 0.073 0.000 1.119 175 T CA -0.645 61.490 62.100 0.058 0.000 1.008 175 T CB 1.154 70.006 68.868 -0.026 0.000 1.129 175 T HN 0.146 nan 8.240 nan 0.000 0.480 176 F N 3.214 123.063 119.950 -0.168 0.000 2.385 176 F HA 0.522 5.046 4.527 -0.006 0.000 0.360 176 F C -1.218 174.526 175.800 -0.093 0.000 1.122 176 F CA -1.033 56.987 58.000 0.035 0.000 1.090 176 F CB 0.549 39.609 39.000 0.100 0.000 1.150 176 F HN 0.580 nan 8.300 nan 0.000 0.472 177 Y N 5.343 126.134 120.300 0.818 0.000 2.417 177 Y HA 0.502 5.048 4.550 -0.008 0.000 0.336 177 Y C 0.167 176.422 175.900 0.592 0.000 0.961 177 Y CA -0.832 57.637 58.100 0.614 0.000 1.215 177 Y CB 1.220 39.904 38.460 0.373 0.000 1.120 177 Y HN 0.611 nan 8.280 nan 0.000 0.499 178 A N 5.626 128.746 122.820 0.500 0.000 2.249 178 A HA 0.683 4.999 4.320 -0.007 0.000 0.314 178 A C -0.772 177.012 177.584 0.333 0.000 1.290 178 A CA -0.639 51.589 52.037 0.317 0.000 0.893 178 A CB 0.104 19.047 19.000 -0.095 0.000 1.165 178 A HN 0.812 nan 8.150 nan 0.000 0.530 179 L N 2.308 123.682 121.223 0.251 0.000 2.272 179 L HA 0.556 4.891 4.340 -0.007 0.000 0.289 179 L C 0.986 177.748 176.870 -0.180 0.000 1.032 179 L CA -0.193 54.635 54.840 -0.020 0.000 0.810 179 L CB 1.438 43.568 42.059 0.118 0.000 1.205 179 L HN 1.109 nan 8.230 nan 0.000 0.422 180 A N 3.760 126.253 122.820 -0.544 0.000 2.519 180 A HA -0.107 4.209 4.320 -0.007 0.000 0.297 180 A C -2.149 175.421 177.584 -0.024 0.000 1.472 180 A CA -0.544 51.348 52.037 -0.241 0.000 0.739 180 A CB -1.842 17.091 19.000 -0.112 0.000 1.096 180 A HN 0.522 nan 8.150 nan 0.000 0.414 181 P HA 0.327 nan 4.420 nan 0.000 0.265 181 P C -0.313 177.034 177.300 0.079 0.000 1.193 181 P CA 0.353 63.539 63.100 0.144 0.000 0.765 181 P CB 1.229 33.042 31.700 0.189 0.000 0.823 182 V N 2.877 122.869 119.914 0.130 0.000 2.488 182 V HA 0.396 4.512 4.120 -0.007 0.000 0.293 182 V C 0.874 176.895 176.094 -0.121 0.000 1.027 182 V CA -0.149 62.131 62.300 -0.032 0.000 0.862 182 V CB 1.077 32.834 31.823 -0.109 0.000 1.008 182 V HN 0.702 nan 8.190 nan 0.000 0.428 183 A N 3.830 126.401 122.820 -0.414 0.000 1.984 183 A HA 0.496 4.812 4.320 -0.007 0.000 0.203 183 A C 1.012 178.218 177.584 -0.630 0.000 1.292 183 A CA 1.026 52.461 52.037 -1.003 0.000 0.782 183 A CB 0.435 18.681 19.000 -1.256 0.000 0.924 183 A HN 0.814 nan 8.150 nan 0.000 0.475 184 T N -2.501 111.891 114.554 -0.270 0.000 2.906 184 T HA 0.549 4.895 4.350 -0.007 0.000 0.295 184 T C -0.628 174.053 174.700 -0.032 0.000 1.075 184 T CA 0.022 62.086 62.100 -0.060 0.000 1.005 184 T CB 1.614 70.444 68.868 -0.062 0.000 1.136 184 T HN 0.973 nan 8.240 nan 0.000 0.498 185 V N -0.133 119.787 119.914 0.010 0.000 2.575 185 V HA 0.475 4.591 4.120 -0.007 0.000 0.281 185 V C 0.646 176.681 176.094 -0.097 0.000 1.087 185 V CA -0.570 61.709 62.300 -0.036 0.000 1.193 185 V CB -0.478 31.340 31.823 -0.008 0.000 1.426 185 V HN 1.089 nan 8.190 nan 0.000 0.623 186 K N -0.215 120.032 120.400 -0.255 0.000 2.374 186 K HA 0.287 4.603 4.320 -0.007 0.000 0.196 186 K C 0.167 176.414 176.600 -0.588 0.000 1.023 186 K CA 0.185 56.200 56.287 -0.453 0.000 1.103 186 K CB 0.055 32.157 32.500 -0.664 0.000 0.848 186 K HN 0.597 nan 8.250 nan 0.000 0.528 187 Y N 1.994 122.251 120.300 -0.071 0.000 2.721 187 Y HA 0.117 4.664 4.550 -0.004 0.000 0.251 187 Y C 0.009 175.907 175.900 -0.003 0.000 1.136 187 Y CA -1.066 57.012 58.100 -0.037 0.000 1.142 187 Y CB 0.788 39.200 38.460 -0.080 0.000 1.212 187 Y HN 0.039 nan 8.280 nan 0.000 0.565 188 T N -2.102 112.498 114.554 0.077 0.000 2.900 188 T HA 0.062 4.408 4.350 -0.007 0.000 0.307 188 T C 0.825 175.564 174.700 0.066 0.000 1.065 188 T CA -0.215 61.909 62.100 0.039 0.000 1.105 188 T CB 1.261 70.109 68.868 -0.033 0.000 0.979 188 T HN 0.216 nan 8.240 nan 0.000 0.544 189 E N 0.304 120.541 120.200 0.061 0.000 2.489 189 E HA 0.095 4.440 4.350 -0.007 0.000 0.204 189 E C 0.919 177.561 176.600 0.071 0.000 1.006 189 E CA 0.047 56.493 56.400 0.077 0.000 0.936 189 E CB 0.432 30.186 29.700 0.091 0.000 1.002 189 E HN 0.773 nan 8.360 nan 0.000 0.488 190 T N 0.998 115.579 114.554 0.045 0.000 2.916 190 T HA 0.078 4.423 4.350 -0.007 0.000 0.303 190 T C 1.474 176.207 174.700 0.054 0.000 1.025 190 T CA -0.481 61.648 62.100 0.048 0.000 1.142 190 T CB 0.376 69.246 68.868 0.002 0.000 0.947 190 T HN -0.182 nan 8.240 nan 0.000 0.544 191 L N 6.311 127.578 121.223 0.073 0.000 2.129 191 L HA -0.104 4.232 4.340 -0.007 0.000 0.212 191 L C 2.274 179.182 176.870 0.063 0.000 1.087 191 L CA 1.299 56.182 54.840 0.072 0.000 0.757 191 L CB -0.870 41.238 42.059 0.081 0.000 0.896 191 L HN 0.692 nan 8.230 nan 0.000 0.434 192 I N 0.115 120.716 120.570 0.052 0.000 3.102 192 I HA -0.193 3.973 4.170 -0.007 0.000 0.278 192 I C 1.900 178.052 176.117 0.059 0.000 1.316 192 I CA 0.575 61.907 61.300 0.053 0.000 1.425 192 I CB -1.623 36.393 38.000 0.026 0.000 1.073 192 I HN 0.397 nan 8.210 nan 0.000 0.503 193 N N 2.250 120.981 118.700 0.051 0.000 2.005 193 N HA -0.208 4.528 4.740 -0.007 0.000 0.199 193 N C 1.715 177.269 175.510 0.075 0.000 1.054 193 N CA 1.475 54.555 53.050 0.051 0.000 0.864 193 N CB -0.179 38.339 38.487 0.052 0.000 1.063 193 N HN 0.293 nan 8.380 nan 0.000 0.428 194 K N 1.438 121.886 120.400 0.079 0.000 2.127 194 K HA -0.130 4.186 4.320 -0.007 0.000 0.208 194 K C 1.868 178.542 176.600 0.123 0.000 1.047 194 K CA 0.405 56.746 56.287 0.090 0.000 0.927 194 K CB -0.924 31.623 32.500 0.079 0.000 0.716 194 K HN 0.295 nan 8.250 nan 0.000 0.450 195 L N 0.448 121.757 121.223 0.143 0.000 2.353 195 L HA -0.065 4.271 4.340 -0.007 0.000 0.220 195 L C 1.489 178.537 176.870 0.296 0.000 1.133 195 L CA 1.357 56.323 54.840 0.211 0.000 0.798 195 L CB -0.247 41.944 42.059 0.221 0.000 0.922 195 L HN 0.142 nan 8.230 nan 0.000 0.445 196 M N -1.196 118.530 119.600 0.211 0.000 2.509 196 M HA 0.007 4.483 4.480 -0.007 0.000 0.250 196 M C 1.613 177.992 176.300 0.133 0.000 1.132 196 M CA 0.537 55.944 55.300 0.179 0.000 1.080 196 M CB -0.320 32.343 32.600 0.106 0.000 1.408 196 M HN 0.187 nan 8.290 nan 0.000 0.484 197 L N 0.115 121.414 121.223 0.127 0.000 2.567 197 L HA 0.093 4.429 4.340 -0.007 0.000 0.225 197 L C 1.022 177.963 176.870 0.119 0.000 1.119 197 L CA 0.183 55.083 54.840 0.099 0.000 0.871 197 L CB -0.764 41.343 42.059 0.079 0.000 1.036 197 L HN 0.056 nan 8.230 nan 0.000 0.459 198 V N -2.226 117.787 119.914 0.166 0.000 2.872 198 V HA 0.214 4.330 4.120 -0.007 0.000 0.307 198 V C -2.071 174.134 176.094 0.185 0.000 1.072 198 V CA -1.771 60.635 62.300 0.177 0.000 1.148 198 V CB -0.495 31.456 31.823 0.213 0.000 0.954 198 V HN 0.041 nan 8.190 nan 0.000 0.490 199 P HA 0.110 nan 4.420 nan 0.000 0.265 199 P C 1.080 178.511 177.300 0.220 0.000 1.193 199 P CA 0.711 63.921 63.100 0.183 0.000 0.765 199 P CB 0.752 32.583 31.700 0.217 0.000 0.823 200 S N 3.384 119.186 115.700 0.169 0.000 2.380 200 S HA -0.308 4.157 4.470 -0.007 0.000 0.229 200 S C 1.780 176.512 174.600 0.221 0.000 1.043 200 S CA 1.464 59.758 58.200 0.157 0.000 1.038 200 S CB -1.719 61.527 63.200 0.077 0.000 0.872 200 S HN 0.530 nan 8.310 nan 0.000 0.456 201 F N 2.247 122.262 119.950 0.109 0.000 2.065 201 F HA -0.101 4.422 4.527 -0.007 0.000 0.298 201 F C 2.190 178.061 175.800 0.119 0.000 1.112 201 F CA 1.778 59.838 58.000 0.101 0.000 1.212 201 F CB -0.450 38.589 39.000 0.065 0.000 0.975 201 F HN 0.234 nan 8.300 nan 0.000 0.476 202 L N -0.818 120.305 121.223 -0.167 0.000 2.046 202 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 202 L C 2.482 179.260 176.870 -0.154 0.000 1.077 202 L CA 1.556 56.236 54.840 -0.266 0.000 0.747 202 L CB -0.654 41.432 42.059 0.045 0.000 0.896 202 L HN 0.323 nan 8.230 nan 0.000 0.432 203 F N 1.019 120.932 119.950 -0.062 0.000 2.091 203 F HA -0.316 4.207 4.527 -0.007 0.000 0.299 203 F C 2.474 178.317 175.800 0.073 0.000 1.103 203 F CA 1.873 59.920 58.000 0.079 0.000 1.228 203 F CB -0.034 39.046 39.000 0.134 0.000 0.984 203 F HN -0.042 nan 8.300 nan 0.000 0.477 204 K N -0.000 120.525 120.400 0.209 0.000 2.288 204 K HA -0.106 4.210 4.320 -0.007 0.000 0.201 204 K C 2.103 178.652 176.600 -0.084 0.000 1.048 204 K CA 0.935 57.291 56.287 0.114 0.000 0.956 204 K CB -0.292 32.263 32.500 0.091 0.000 0.746 204 K HN 0.401 nan 8.250 nan 0.000 0.461 205 L N 1.051 122.107 121.223 -0.278 0.000 2.072 205 L HA -0.099 4.237 4.340 -0.007 0.000 0.205 205 L C 2.079 178.789 176.870 -0.266 0.000 1.079 205 L CA 1.036 55.679 54.840 -0.329 0.000 0.752 205 L CB -0.006 41.730 42.059 -0.540 0.000 0.906 205 L HN 0.108 nan 8.230 nan 0.000 0.436 206 I N -1.277 119.076 120.570 -0.360 0.000 2.235 206 I HA -0.259 3.907 4.170 -0.007 0.000 0.241 206 I C 2.004 177.803 176.117 -0.531 0.000 1.085 206 I CA 1.434 62.413 61.300 -0.536 0.000 1.378 206 I CB -0.251 37.214 38.000 -0.892 0.000 1.076 206 I HN 0.130 nan 8.210 nan 0.000 0.415 207 F N 0.147 120.003 119.950 -0.157 0.000 2.274 207 F HA 0.318 4.841 4.527 -0.007 0.000 0.288 207 F C 1.506 177.302 175.800 -0.006 0.000 1.069 207 F CA 0.767 58.739 58.000 -0.047 0.000 1.343 207 F CB -0.238 38.773 39.000 0.017 0.000 1.089 207 F HN 0.185 nan 8.300 nan 0.000 0.517 208 G N 0.690 109.600 108.800 0.183 0.000 2.265 208 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.246 208 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.246 208 G C -0.537 174.438 174.900 0.124 0.000 1.299 208 G CA -0.062 45.103 45.100 0.109 0.000 1.117 208 G HN 0.204 nan 8.290 nan 0.000 0.485 209 N N -0.306 118.445 118.700 0.085 0.000 2.116 209 N HA 0.174 4.910 4.740 -0.007 0.000 0.230 209 N C 0.547 176.099 175.510 0.069 0.000 1.326 209 N CA 0.227 53.330 53.050 0.087 0.000 0.867 209 N CB 1.121 39.670 38.487 0.103 0.000 1.174 209 N HN 0.664 nan 8.380 nan 0.000 0.506 210 K N 0.365 120.747 120.400 -0.030 0.000 3.430 210 K HA 0.435 4.750 4.320 -0.007 0.000 0.275 210 K C 0.127 176.272 176.600 -0.759 0.000 0.982 210 K CA -0.827 55.296 56.287 -0.274 0.000 1.580 210 K CB 0.686 33.061 32.500 -0.208 0.000 3.291 210 K HN -0.107 nan 8.250 nan 0.000 0.986 211 I N 1.188 120.992 120.570 -1.276 0.000 2.892 211 I HA -0.008 4.158 4.170 -0.007 0.000 0.287 211 I C -0.901 175.008 176.117 -0.347 0.000 1.205 211 I CA 0.110 60.664 61.300 -1.244 0.000 1.409 211 I CB 0.364 37.788 38.000 -0.959 0.000 1.367 211 I HN 0.242 nan 8.210 nan 0.000 0.597 212 F N 6.483 126.238 119.950 -0.326 0.000 2.539 212 F HA 0.349 4.872 4.527 -0.007 0.000 0.318 212 F C -0.896 174.945 175.800 0.068 0.000 1.135 212 F CA -0.776 57.179 58.000 -0.074 0.000 0.915 212 F CB 0.546 39.520 39.000 -0.042 0.000 1.176 212 F HN 0.401 nan 8.300 nan 0.000 0.440 213 Y N 4.611 124.501 120.300 -0.683 0.000 2.993 213 Y HA -0.217 4.329 4.550 -0.006 0.000 0.206 213 Y C -2.140 173.585 175.900 -0.292 0.000 1.256 213 Y CA 0.132 57.934 58.100 -0.495 0.000 0.808 213 Y CB -1.605 36.443 38.460 -0.687 0.000 1.211 213 Y HN 0.357 nan 8.280 nan 0.000 0.417 214 P HA 0.109 nan 4.420 nan 0.000 0.310 214 P C -0.406 176.589 177.300 -0.508 0.000 1.309 214 P CA -0.430 62.517 63.100 -0.256 0.000 0.769 214 P CB 0.939 32.534 31.700 -0.176 0.000 1.327 215 H N 0.788 119.600 119.070 -0.430 0.000 2.668 215 H HA 0.179 4.731 4.556 -0.007 0.000 0.303 215 H C -0.266 174.816 175.328 -0.409 0.000 1.074 215 H CA 0.153 55.966 56.048 -0.391 0.000 1.406 215 H CB 0.109 29.705 29.762 -0.277 0.000 1.442 215 H HN 0.421 nan 8.280 nan 0.000 0.482 216 H N 4.379 123.198 119.070 -0.418 0.000 2.649 216 H HA 0.043 4.595 4.556 -0.007 0.000 0.337 216 H C 0.710 175.865 175.328 -0.290 0.000 1.282 216 H CA -0.793 55.136 56.048 -0.198 0.000 1.333 216 H CB 0.590 30.349 29.762 -0.004 0.000 1.787 216 H HN 0.509 nan 8.280 nan 0.000 0.632 217 F N -0.310 119.665 119.950 0.041 0.000 2.113 217 F HA -0.135 4.388 4.527 -0.007 0.000 0.297 217 F C 2.485 178.335 175.800 0.083 0.000 1.103 217 F CA 0.789 58.813 58.000 0.040 0.000 1.248 217 F CB -0.623 38.420 39.000 0.072 0.000 0.999 217 F HN 0.369 nan 8.300 nan 0.000 0.475 218 F N 1.625 121.704 119.950 0.215 0.000 2.126 218 F HA -0.241 4.282 4.527 -0.007 0.000 0.299 218 F C 2.026 177.901 175.800 0.126 0.000 1.096 218 F CA 1.683 59.782 58.000 0.166 0.000 1.255 218 F CB -0.683 38.372 39.000 0.092 0.000 0.997 218 F HN -0.086 nan 8.300 nan 0.000 0.479 219 D N -0.359 120.095 120.400 0.090 0.000 2.190 219 D HA -0.197 4.439 4.640 -0.007 0.000 0.200 219 D C 2.231 178.449 176.300 -0.137 0.000 0.992 219 D CA 1.102 55.050 54.000 -0.086 0.000 0.854 219 D CB -0.303 40.335 40.800 -0.269 0.000 0.936 219 D HN 0.373 nan 8.370 nan 0.000 0.462 220 Q N -0.844 118.889 119.800 -0.112 0.000 2.137 220 Q HA -0.061 4.275 4.340 -0.007 0.000 0.198 220 Q C 2.101 178.073 176.000 -0.047 0.000 0.960 220 Q CA 0.367 56.151 55.803 -0.032 0.000 0.847 220 Q CB -0.388 28.368 28.738 0.030 0.000 0.915 220 Q HN 0.377 nan 8.270 nan 0.000 0.448 221 F N 1.547 121.387 119.950 -0.184 0.000 2.102 221 F HA -0.185 4.338 4.527 -0.006 0.000 0.298 221 F C 1.917 177.541 175.800 -0.294 0.000 1.105 221 F CA 1.230 59.089 58.000 -0.236 0.000 1.239 221 F CB -0.421 38.380 39.000 -0.332 0.000 0.991 221 F HN -0.046 nan 8.300 nan 0.000 0.474 222 L N 0.018 120.857 121.223 -0.639 0.000 2.046 222 L HA -0.166 4.170 4.340 -0.007 0.000 0.208 222 L C 2.849 179.479 176.870 -0.401 0.000 1.077 222 L CA 1.151 55.621 54.840 -0.618 0.000 0.747 222 L CB -1.382 40.438 42.059 -0.398 0.000 0.896 222 L HN 0.283 nan 8.230 nan 0.000 0.432 223 A N 0.416 123.081 122.820 -0.259 0.000 1.877 223 A HA -0.227 4.089 4.320 -0.007 0.000 0.216 223 A C 2.435 179.911 177.584 -0.179 0.000 1.186 223 A CA 2.535 54.474 52.037 -0.163 0.000 0.620 223 A CB -0.948 18.005 19.000 -0.078 0.000 0.822 223 A HN 0.521 nan 8.150 nan 0.000 0.443 224 T N -3.883 110.556 114.554 -0.192 0.000 3.009 224 T HA 0.061 4.407 4.350 -0.007 0.000 0.258 224 T C 1.477 176.033 174.700 -0.240 0.000 1.063 224 T CA 1.197 63.197 62.100 -0.166 0.000 1.139 224 T CB 0.034 68.844 68.868 -0.096 0.000 0.890 224 T HN 0.332 nan 8.240 nan 0.000 0.471 225 E N 0.665 120.623 120.200 -0.403 0.000 2.251 225 E HA 0.212 4.558 4.350 -0.007 0.000 0.194 225 E C 2.317 178.647 176.600 -0.450 0.000 0.964 225 E CA 0.432 56.553 56.400 -0.465 0.000 0.868 225 E CB 0.156 29.415 29.700 -0.736 0.000 0.828 225 E HN 0.432 nan 8.360 nan 0.000 0.481 226 V N 0.234 119.844 119.914 -0.506 0.000 2.672 226 V HA -0.093 4.023 4.120 -0.007 0.000 0.242 226 V C 2.136 178.086 176.094 -0.240 0.000 1.059 226 V CA 0.927 63.013 62.300 -0.356 0.000 1.081 226 V CB -0.210 31.394 31.823 -0.365 0.000 0.752 226 V HN 0.208 nan 8.190 nan 0.000 0.472 227 c N 0.370 118.834 118.600 -0.226 0.000 2.511 227 c HA 0.060 4.626 4.570 -0.007 0.000 0.277 227 c C 2.548 176.551 174.090 -0.144 0.000 1.451 227 c CA 0.753 56.989 56.329 -0.155 0.000 1.735 227 c CB -1.462 40.968 42.510 -0.134 0.000 1.704 227 c HN 0.545 nan 8.230 nan 0.000 0.571 228 S N -0.579 114.998 115.700 -0.205 0.000 2.520 228 S HA 0.130 4.596 4.470 -0.007 0.000 0.219 228 S C 0.702 175.145 174.600 -0.260 0.000 1.028 228 S CA -0.159 57.856 58.200 -0.308 0.000 0.921 228 S CB 0.260 63.236 63.200 -0.373 0.000 0.844 228 S HN 0.632 nan 8.310 nan 0.000 0.495 229 R N 1.662 122.063 120.500 -0.165 0.000 2.500 229 R HA 0.299 4.635 4.340 -0.007 0.000 0.275 229 R C 1.169 177.456 176.300 -0.022 0.000 1.051 229 R CA -0.345 55.707 56.100 -0.081 0.000 1.088 229 R CB 0.813 31.090 30.300 -0.038 0.000 1.063 229 R HN 0.247 nan 8.270 nan 0.000 0.511 230 E N 1.207 121.433 120.200 0.043 0.000 2.072 230 E HA -0.290 4.056 4.350 -0.007 0.000 0.218 230 E C 0.782 177.444 176.600 0.104 0.000 1.051 230 E CA 2.642 59.090 56.400 0.081 0.000 0.880 230 E CB 0.121 29.886 29.700 0.108 0.000 0.783 230 E HN 0.610 nan 8.360 nan 0.000 0.473 231 T N 0.196 114.871 114.554 0.202 0.000 2.953 231 T HA -0.029 4.317 4.350 -0.007 0.000 0.247 231 T C 1.897 176.558 174.700 -0.064 0.000 1.029 231 T CA 1.038 63.214 62.100 0.126 0.000 1.144 231 T CB -0.020 69.035 68.868 0.313 0.000 0.870 231 T HN 0.305 nan 8.240 nan 0.000 0.446 232 V N 1.465 121.225 119.914 -0.256 0.000 2.944 232 V HA -0.202 3.914 4.120 -0.007 0.000 0.265 232 V C 1.990 177.991 176.094 -0.155 0.000 1.125 232 V CA 2.038 64.156 62.300 -0.302 0.000 1.145 232 V CB -1.018 30.565 31.823 -0.401 0.000 0.725 232 V HN 0.293 nan 8.190 nan 0.000 0.510 233 D N 1.258 121.601 120.400 -0.096 0.000 2.133 233 D HA -0.228 4.408 4.640 -0.007 0.000 0.192 233 D C 1.838 178.112 176.300 -0.043 0.000 1.001 233 D CA 2.244 56.206 54.000 -0.062 0.000 0.844 233 D CB -0.373 40.417 40.800 -0.017 0.000 0.944 233 D HN 0.560 nan 8.370 nan 0.000 0.447 234 L N -0.180 121.032 121.223 -0.018 0.000 2.187 234 L HA -0.158 4.178 4.340 -0.007 0.000 0.213 234 L C 2.596 179.466 176.870 -0.000 0.000 1.100 234 L CA 0.381 55.231 54.840 0.016 0.000 0.765 234 L CB -0.402 41.685 42.059 0.046 0.000 0.904 234 L HN 0.184 nan 8.230 nan 0.000 0.437 235 L N -0.945 120.257 121.223 -0.035 0.000 2.012 235 L HA -0.273 4.063 4.340 -0.007 0.000 0.210 235 L C 2.767 179.614 176.870 -0.038 0.000 1.073 235 L CA 1.440 56.262 54.840 -0.030 0.000 0.748 235 L CB -0.766 41.261 42.059 -0.053 0.000 0.891 235 L HN 0.440 nan 8.230 nan 0.000 0.431 236 c N -0.573 117.989 118.600 -0.063 0.000 2.462 236 c HA -0.146 4.420 4.570 -0.007 0.000 0.278 236 c C 3.291 177.307 174.090 -0.124 0.000 1.253 236 c CA 0.999 57.282 56.329 -0.076 0.000 1.713 236 c CB -1.074 41.388 42.510 -0.081 0.000 2.049 236 c HN 0.700 nan 8.230 nan 0.000 0.477 237 S N 2.162 117.773 115.700 -0.148 0.000 2.368 237 S HA -0.180 4.286 4.470 -0.007 0.000 0.225 237 S C 1.501 175.823 174.600 -0.464 0.000 1.030 237 S CA 1.815 59.809 58.200 -0.342 0.000 0.999 237 S CB -0.703 62.383 63.200 -0.189 0.000 0.844 237 S HN 0.623 nan 8.310 nan 0.000 0.459 238 N N 2.334 120.978 118.700 -0.094 0.000 2.396 238 N HA 0.163 4.899 4.740 -0.007 0.000 0.180 238 N C 1.845 177.353 175.510 -0.003 0.000 1.028 238 N CA 1.122 54.221 53.050 0.083 0.000 0.893 238 N CB -0.682 37.928 38.487 0.206 0.000 0.967 238 N HN 0.649 nan 8.380 nan 0.000 0.440 239 A N 1.008 123.793 122.820 -0.059 0.000 1.930 239 A HA 0.013 4.329 4.320 -0.007 0.000 0.217 239 A C 2.320 179.849 177.584 -0.090 0.000 1.175 239 A CA 0.684 52.700 52.037 -0.036 0.000 0.627 239 A CB -0.482 18.506 19.000 -0.020 0.000 0.815 239 A HN 0.165 nan 8.150 nan 0.000 0.443 240 L N -1.921 119.178 121.223 -0.206 0.000 2.072 240 L HA -0.085 4.250 4.340 -0.007 0.000 0.205 240 L C 2.436 179.152 176.870 -0.257 0.000 1.079 240 L CA 1.137 55.833 54.840 -0.240 0.000 0.752 240 L CB -0.487 41.369 42.059 -0.339 0.000 0.906 240 L HN 0.458 nan 8.230 nan 0.000 0.436 241 F N -0.354 119.417 119.950 -0.298 0.000 2.206 241 F HA -0.171 4.354 4.527 -0.004 0.000 0.298 241 F C 2.395 177.768 175.800 -0.712 0.000 1.090 241 F CA 0.562 58.134 58.000 -0.714 0.000 1.323 241 F CB -0.127 38.116 39.000 -1.261 0.000 1.028 241 F HN -0.043 nan 8.300 nan 0.000 0.492 242 I N 0.189 120.668 120.570 -0.151 0.000 2.454 242 I HA -0.295 3.871 4.170 -0.007 0.000 0.254 242 I C 2.057 178.185 176.117 0.017 0.000 1.156 242 I CA 1.303 62.634 61.300 0.051 0.000 1.433 242 I CB -0.213 37.866 38.000 0.131 0.000 1.082 242 I HN 0.174 nan 8.210 nan 0.000 0.432 243 I N -0.617 119.931 120.570 -0.036 0.000 2.400 243 I HA -0.213 3.953 4.170 -0.007 0.000 0.248 243 I C 2.129 178.219 176.117 -0.045 0.000 1.109 243 I CA 0.907 62.181 61.300 -0.043 0.000 1.425 243 I CB -0.154 37.812 38.000 -0.057 0.000 1.094 243 I HN 0.289 nan 8.210 nan 0.000 0.425 244 C N 0.461 119.746 119.300 -0.024 0.000 2.674 244 C HA 0.546 5.002 4.460 -0.007 0.000 0.276 244 C C 1.131 176.156 174.990 0.057 0.000 1.300 244 C CA 0.086 59.134 59.018 0.051 0.000 1.732 244 C CB -0.593 27.205 27.740 0.096 0.000 2.076 244 C HN 0.685 nan 8.230 nan 0.000 0.548 245 G N 0.173 108.951 108.800 -0.035 0.000 2.459 245 G HA2 0.114 4.070 3.960 -0.007 0.000 0.685 245 G HA3 0.114 4.070 3.960 -0.007 0.000 0.685 245 G C -1.155 173.616 174.900 -0.215 0.000 1.303 245 G CA -0.946 44.157 45.100 0.005 0.000 0.907 245 G HN 0.048 nan 8.290 nan 0.000 0.632 246 F N 0.962 120.848 119.950 -0.106 0.000 2.410 246 F HA 0.635 5.157 4.527 -0.007 0.000 0.349 246 F C 0.611 176.175 175.800 -0.393 0.000 1.117 246 F CA -0.532 57.224 58.000 -0.406 0.000 1.104 246 F CB 2.154 40.952 39.000 -0.337 0.000 1.122 246 F HN 0.406 nan 8.300 nan 0.000 0.483 247 D N 1.118 121.211 120.400 -0.513 0.000 3.220 247 D HA 0.013 4.649 4.640 -0.007 0.000 0.309 247 D C 1.265 177.352 176.300 -0.355 0.000 1.276 247 D CA 0.252 54.082 54.000 -0.282 0.000 0.736 247 D CB 0.075 40.759 40.800 -0.194 0.000 1.304 247 D HN 0.528 nan 8.370 nan 0.000 0.582 248 T N -1.269 112.994 114.554 -0.486 0.000 2.680 248 T HA -0.247 4.099 4.350 -0.007 0.000 0.268 248 T C 1.564 176.287 174.700 0.037 0.000 1.033 248 T CA 0.904 62.853 62.100 -0.251 0.000 1.152 248 T CB -0.162 68.647 68.868 -0.098 0.000 0.859 248 T HN 0.164 nan 8.240 nan 0.000 0.452 249 M N 1.153 120.753 119.600 -0.000 0.000 2.568 249 M HA 0.326 4.802 4.480 -0.007 0.000 0.226 249 M C 1.357 177.676 176.300 0.032 0.000 1.148 249 M CA 0.080 55.400 55.300 0.034 0.000 1.007 249 M CB -0.762 31.849 32.600 0.019 0.000 1.651 249 M HN 0.291 nan 8.290 nan 0.000 0.488 250 N N 0.355 119.069 118.700 0.022 0.000 2.220 250 N HA 0.111 4.846 4.740 -0.007 0.000 0.195 250 N C -0.501 175.023 175.510 0.024 0.000 1.123 250 N CA 0.042 53.087 53.050 -0.007 0.000 0.874 250 N CB 0.836 39.263 38.487 -0.099 0.000 0.995 250 N HN 0.218 nan 8.380 nan 0.000 0.498 251 L N 1.559 122.848 121.223 0.110 0.000 2.289 251 L HA 0.384 4.720 4.340 -0.007 0.000 0.285 251 L C -0.073 176.870 176.870 0.122 0.000 1.049 251 L CA -0.462 54.457 54.840 0.131 0.000 0.804 251 L CB 0.973 43.161 42.059 0.215 0.000 1.195 251 L HN -0.068 nan 8.230 nan 0.000 0.428 252 N N 5.353 124.130 118.700 0.128 0.000 2.508 252 N HA 0.022 4.758 4.740 -0.007 0.000 0.253 252 N C 0.909 176.459 175.510 0.067 0.000 1.145 252 N CA -0.197 52.903 53.050 0.084 0.000 0.973 252 N CB 0.493 39.013 38.487 0.055 0.000 1.305 252 N HN 0.611 nan 8.380 nan 0.000 0.506 253 M N 0.885 120.524 119.600 0.066 0.000 2.255 253 M HA -0.147 4.329 4.480 -0.007 0.000 0.259 253 M C 1.307 177.622 176.300 0.024 0.000 1.071 253 M CA 1.059 56.389 55.300 0.051 0.000 1.074 253 M CB -1.051 31.590 32.600 0.068 0.000 1.384 253 M HN 0.321 nan 8.290 nan 0.000 0.415 254 S N -0.147 115.546 115.700 -0.012 0.000 2.607 254 S HA 0.053 4.519 4.470 -0.007 0.000 0.224 254 S C 1.380 175.788 174.600 -0.321 0.000 0.969 254 S CA 0.441 58.587 58.200 -0.090 0.000 0.927 254 S CB -0.084 63.015 63.200 -0.168 0.000 0.772 254 S HN 0.475 nan 8.310 nan 0.000 0.533 255 R N -0.021 120.291 120.500 -0.314 0.000 2.565 255 R HA 0.338 4.674 4.340 -0.007 0.000 0.347 255 R C 0.896 176.672 176.300 -0.875 0.000 1.010 255 R CA -0.091 55.645 56.100 -0.607 0.000 1.126 255 R CB 0.004 29.845 30.300 -0.764 0.000 1.331 255 R HN 0.314 nan 8.270 nan 0.000 0.552 256 L N 1.695 122.672 121.223 -0.410 0.000 2.131 256 L HA -0.228 4.107 4.340 -0.007 0.000 0.210 256 L C 2.078 178.804 176.870 -0.240 0.000 1.092 256 L CA 1.561 56.249 54.840 -0.253 0.000 0.759 256 L CB -0.428 41.583 42.059 -0.080 0.000 0.903 256 L HN 0.262 nan 8.230 nan 0.000 0.435 257 D N -0.188 120.100 120.400 -0.187 0.000 2.144 257 D HA -0.155 4.481 4.640 -0.007 0.000 0.199 257 D C 2.025 178.242 176.300 -0.139 0.000 0.984 257 D CA 1.260 55.186 54.000 -0.124 0.000 0.834 257 D CB -0.683 40.090 40.800 -0.046 0.000 0.955 257 D HN 0.204 nan 8.370 nan 0.000 0.465 258 V N 0.157 119.904 119.914 -0.280 0.000 2.323 258 V HA -0.241 3.874 4.120 -0.007 0.000 0.244 258 V C 2.359 178.377 176.094 -0.128 0.000 1.041 258 V CA 1.338 63.509 62.300 -0.215 0.000 1.025 258 V CB -0.878 30.699 31.823 -0.409 0.000 0.656 258 V HN 0.047 nan 8.190 nan 0.000 0.451 259 Y N 0.209 120.355 120.300 -0.257 0.000 2.145 259 Y HA -0.115 4.431 4.550 -0.006 0.000 0.286 259 Y C 2.161 178.045 175.900 -0.028 0.000 1.145 259 Y CA 0.924 58.809 58.100 -0.357 0.000 1.148 259 Y CB -1.025 36.896 38.460 -0.897 0.000 0.981 259 Y HN 0.152 nan 8.280 nan 0.000 0.507 260 L N -0.279 121.005 121.223 0.101 0.000 2.554 260 L HA -0.027 4.309 4.340 -0.007 0.000 0.226 260 L C 1.942 178.878 176.870 0.109 0.000 1.137 260 L CA 1.063 55.965 54.840 0.105 0.000 0.863 260 L CB -0.418 41.660 42.059 0.032 0.000 0.985 260 L HN 0.204 nan 8.230 nan 0.000 0.451 261 S N -2.876 112.884 115.700 0.099 0.000 2.556 261 S HA 0.061 4.527 4.470 -0.007 0.000 0.216 261 S C 1.319 175.847 174.600 -0.120 0.000 0.970 261 S CA -0.091 58.154 58.200 0.074 0.000 0.912 261 S CB -0.214 62.984 63.200 -0.003 0.000 0.790 261 S HN 0.444 nan 8.310 nan 0.000 0.504 262 H N 0.263 119.398 119.070 0.108 0.000 3.440 262 H HA 0.385 4.937 4.556 -0.007 0.000 0.259 262 H C -0.679 174.732 175.328 0.138 0.000 1.120 262 H CA -0.222 55.883 56.048 0.096 0.000 1.191 262 H CB 0.470 30.319 29.762 0.144 0.000 1.537 262 H HN 0.427 nan 8.280 nan 0.000 0.547 263 N N 2.111 120.973 118.700 0.270 0.000 2.260 263 N HA 0.223 4.959 4.740 -0.007 0.000 0.293 263 N C -2.759 172.852 175.510 0.168 0.000 1.058 263 N CA -1.285 51.900 53.050 0.225 0.000 0.824 263 N CB 2.909 41.584 38.487 0.314 0.000 1.551 263 N HN -0.023 nan 8.380 nan 0.000 0.475 264 P HA 0.190 nan 4.420 nan 0.000 0.276 264 P C -0.609 176.732 177.300 0.069 0.000 1.244 264 P CA -0.367 62.792 63.100 0.098 0.000 0.801 264 P CB 1.362 33.111 31.700 0.081 0.000 1.006 265 A N 0.828 123.685 122.820 0.062 0.000 2.387 265 A HA 0.545 4.861 4.320 -0.007 0.000 0.234 265 A C 0.928 178.535 177.584 0.038 0.000 1.253 265 A CA 0.382 52.416 52.037 -0.005 0.000 0.894 265 A CB -1.035 17.948 19.000 -0.029 0.000 0.963 265 A HN 0.903 nan 8.150 nan 0.000 0.508 266 G N -1.786 107.072 108.800 0.097 0.000 2.733 266 G HA2 0.301 4.257 3.960 -0.007 0.000 0.686 266 G HA3 0.301 4.257 3.960 -0.007 0.000 0.686 266 G C -0.344 174.744 174.900 0.314 0.000 1.373 266 G CA 0.034 45.230 45.100 0.160 0.000 0.838 266 G HN 1.510 nan 8.290 nan 0.000 0.588 267 T N -0.892 113.888 114.554 0.377 0.000 2.700 267 T HA 0.758 5.104 4.350 -0.007 0.000 0.307 267 T C 0.519 175.458 174.700 0.397 0.000 1.580 267 T CA 0.953 63.361 62.100 0.514 0.000 0.992 267 T CB 0.766 69.894 68.868 0.432 0.000 1.577 267 T HN 2.412 nan 8.240 nan 0.000 0.496 268 S N 1.014 116.908 115.700 0.323 0.000 2.585 268 S HA 0.313 4.779 4.470 -0.007 0.000 0.273 268 S C 1.549 176.083 174.600 -0.110 0.000 1.339 268 S CA -0.277 57.920 58.200 -0.006 0.000 1.028 268 S CB 0.964 63.689 63.200 -0.791 0.000 0.906 268 S HN 0.580 nan 8.310 nan 0.000 0.528 269 V N 2.320 122.163 119.914 -0.117 0.000 2.490 269 V HA -0.179 3.936 4.120 -0.007 0.000 0.250 269 V C 2.898 178.845 176.094 -0.246 0.000 1.061 269 V CA 2.271 64.493 62.300 -0.129 0.000 1.064 269 V CB -1.140 30.709 31.823 0.045 0.000 0.670 269 V HN 1.038 nan 8.190 nan 0.000 0.461 270 Q N 0.190 119.801 119.800 -0.315 0.000 2.124 270 Q HA -0.280 4.055 4.340 -0.007 0.000 0.202 270 Q C 2.148 177.818 176.000 -0.551 0.000 0.977 270 Q CA 2.147 57.642 55.803 -0.513 0.000 0.850 270 Q CB -0.161 28.142 28.738 -0.724 0.000 0.901 270 Q HN 0.701 nan 8.270 nan 0.000 0.429 271 N N -0.540 117.928 118.700 -0.387 0.000 2.084 271 N HA -0.147 4.589 4.740 -0.007 0.000 0.190 271 N C 1.561 177.062 175.510 -0.016 0.000 1.030 271 N CA 1.629 54.587 53.050 -0.155 0.000 0.849 271 N CB -0.158 38.387 38.487 0.097 0.000 1.012 271 N HN 0.111 nan 8.380 nan 0.000 0.423 272 V N 0.502 120.334 119.914 -0.136 0.000 2.427 272 V HA -0.128 3.988 4.120 -0.007 0.000 0.248 272 V C 2.258 178.163 176.094 -0.316 0.000 1.051 272 V CA 1.037 63.226 62.300 -0.185 0.000 1.048 272 V CB -0.590 30.856 31.823 -0.628 0.000 0.666 272 V HN 0.314 nan 8.190 nan 0.000 0.456 273 L N -0.074 120.865 121.223 -0.474 0.000 2.083 273 L HA -0.188 4.148 4.340 -0.007 0.000 0.209 273 L C 2.405 179.229 176.870 -0.077 0.000 1.083 273 L CA 2.283 56.838 54.840 -0.475 0.000 0.752 273 L CB -0.941 40.925 42.059 -0.322 0.000 0.899 273 L HN 0.523 nan 8.230 nan 0.000 0.433 274 H N -2.468 116.511 119.070 -0.152 0.000 2.357 274 H HA -0.240 4.312 4.556 -0.007 0.000 0.301 274 H C 2.020 177.343 175.328 -0.008 0.000 1.082 274 H CA 1.694 57.709 56.048 -0.055 0.000 1.342 274 H CB -0.218 29.281 29.762 -0.438 0.000 1.389 274 H HN 0.454 nan 8.280 nan 0.000 0.511 275 W N 0.475 121.863 121.300 0.145 0.000 2.374 275 W HA -0.177 4.479 4.660 -0.007 0.000 0.288 275 W C 3.162 179.691 176.519 0.017 0.000 1.218 275 W CA 1.064 58.461 57.345 0.087 0.000 1.245 275 W CB -0.154 29.299 29.460 -0.011 0.000 1.126 275 W HN 0.178 nan 8.180 nan 0.000 0.545 276 S N 0.337 116.128 115.700 0.150 0.000 2.356 276 S HA -0.263 4.203 4.470 -0.007 0.000 0.223 276 S C 1.714 176.352 174.600 0.065 0.000 1.032 276 S CA 1.769 59.987 58.200 0.030 0.000 1.005 276 S CB -0.312 62.776 63.200 -0.187 0.000 0.867 276 S HN 0.375 nan 8.310 nan 0.000 0.449 277 Q N 0.316 120.159 119.800 0.071 0.000 2.226 277 Q HA -0.021 4.314 4.340 -0.007 0.000 0.204 277 Q C 2.445 178.507 176.000 0.104 0.000 0.975 277 Q CA 1.333 57.168 55.803 0.053 0.000 0.866 277 Q CB -0.361 28.383 28.738 0.010 0.000 0.915 277 Q HN 0.716 nan 8.270 nan 0.000 0.440 278 A N 0.305 123.238 122.820 0.188 0.000 1.897 278 A HA -0.100 4.216 4.320 -0.007 0.000 0.215 278 A C 2.302 179.968 177.584 0.137 0.000 1.181 278 A CA 1.052 53.214 52.037 0.208 0.000 0.620 278 A CB -0.494 18.702 19.000 0.327 0.000 0.821 278 A HN 0.203 nan 8.150 nan 0.000 0.443 279 V N 0.163 120.154 119.914 0.129 0.000 2.427 279 V HA -0.257 3.859 4.120 -0.007 0.000 0.248 279 V C 2.409 178.517 176.094 0.023 0.000 1.051 279 V CA 2.355 64.691 62.300 0.059 0.000 1.048 279 V CB -0.661 31.199 31.823 0.062 0.000 0.666 279 V HN 0.549 nan 8.190 nan 0.000 0.456 280 K N 0.863 121.285 120.400 0.036 0.000 1.991 280 K HA -0.107 4.209 4.320 -0.007 0.000 0.207 280 K C 2.465 179.070 176.600 0.008 0.000 1.045 280 K CA 1.657 57.956 56.287 0.020 0.000 0.937 280 K CB -0.471 32.044 32.500 0.024 0.000 0.720 280 K HN 0.561 nan 8.250 nan 0.000 0.438 281 S N -0.123 115.591 115.700 0.024 0.000 2.402 281 S HA -0.044 4.422 4.470 -0.007 0.000 0.229 281 S C 1.735 176.340 174.600 0.010 0.000 1.021 281 S CA 1.042 59.260 58.200 0.030 0.000 0.974 281 S CB -0.471 62.767 63.200 0.063 0.000 0.800 281 S HN 0.513 nan 8.310 nan 0.000 0.484 282 G N 1.042 109.838 108.800 -0.007 0.000 2.168 282 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.263 282 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.263 282 G C 0.085 174.980 174.900 -0.009 0.000 0.977 282 G CA 0.613 45.663 45.100 -0.082 0.000 0.659 282 G HN 0.578 nan 8.290 nan 0.000 0.533 283 K N -0.767 119.692 120.400 0.098 0.000 2.210 283 K HA 0.664 4.980 4.320 -0.007 0.000 0.236 283 K C -0.740 176.054 176.600 0.323 0.000 1.016 283 K CA -1.123 55.286 56.287 0.204 0.000 0.913 283 K CB 1.034 33.727 32.500 0.320 0.000 1.141 283 K HN 0.152 nan 8.250 nan 0.000 0.462 284 F N 3.179 123.244 119.950 0.192 0.000 2.307 284 F HA 0.209 4.733 4.527 -0.006 0.000 0.369 284 F C -0.391 175.596 175.800 0.313 0.000 1.076 284 F CA -0.781 57.356 58.000 0.228 0.000 1.149 284 F CB -0.007 39.093 39.000 0.167 0.000 1.410 284 F HN 0.438 nan 8.300 nan 0.000 0.481 285 Q N 3.825 123.815 119.800 0.316 0.000 2.565 285 Q HA 0.853 5.189 4.340 -0.007 0.000 0.294 285 Q C -1.405 174.546 176.000 -0.082 0.000 1.005 285 Q CA -1.247 54.447 55.803 -0.181 0.000 0.771 285 Q CB 1.762 30.171 28.738 -0.549 0.000 1.486 285 Q HN 0.509 nan 8.270 nan 0.000 0.422 286 A N 0.821 123.306 122.820 -0.558 0.000 2.346 286 A HA 0.365 4.680 4.320 -0.007 0.000 0.255 286 A C -0.522 176.775 177.584 -0.479 0.000 1.113 286 A CA -0.326 51.489 52.037 -0.371 0.000 0.798 286 A CB -0.054 18.531 19.000 -0.692 0.000 1.073 286 A HN 0.608 nan 8.150 nan 0.000 0.502 287 F N 0.484 119.954 119.950 -0.800 0.000 2.506 287 F HA 0.234 4.757 4.527 -0.007 0.000 0.351 287 F C 0.477 176.033 175.800 -0.407 0.000 1.136 287 F CA -0.200 57.181 58.000 -1.032 0.000 1.298 287 F CB 0.557 38.866 39.000 -1.152 0.000 1.145 287 F HN 0.552 nan 8.300 nan 0.000 0.593 288 D N 5.305 124.930 120.400 -1.291 0.000 2.373 288 D HA 0.035 4.671 4.640 -0.007 0.000 0.227 288 D C -0.013 175.483 176.300 -1.341 0.000 1.091 288 D CA -0.312 53.186 54.000 -0.837 0.000 0.840 288 D CB 0.426 40.879 40.800 -0.578 0.000 1.060 288 D HN 0.639 nan 8.370 nan 0.000 0.502 289 W N 2.578 123.461 121.300 -0.695 0.000 2.961 289 W HA 0.180 4.836 4.660 -0.007 0.000 0.240 289 W C 1.708 178.095 176.519 -0.220 0.000 1.305 289 W CA 0.459 57.581 57.345 -0.372 0.000 1.465 289 W CB 0.153 29.566 29.460 -0.079 0.000 1.135 289 W HN 0.721 nan 8.180 nan 0.000 0.688 290 G N 1.223 109.961 108.800 -0.102 0.000 2.207 290 G HA2 0.018 3.974 3.960 -0.007 0.000 0.216 290 G HA3 0.018 3.974 3.960 -0.007 0.000 0.216 290 G C -0.044 174.865 174.900 0.015 0.000 1.053 290 G CA -0.059 45.014 45.100 -0.046 0.000 0.764 290 G HN 0.693 nan 8.290 nan 0.000 0.495 291 S N -2.978 112.731 115.700 0.017 0.000 2.798 291 S HA 0.487 4.953 4.470 -0.007 0.000 0.291 291 S C -2.052 172.559 174.600 0.019 0.000 0.894 291 S CA -0.121 58.092 58.200 0.020 0.000 0.838 291 S CB 1.100 64.320 63.200 0.034 0.000 1.047 291 S HN -0.001 nan 8.310 nan 0.000 0.482 292 P HA -0.060 nan 4.420 nan 0.000 0.218 292 P C 1.517 178.815 177.300 -0.003 0.000 1.148 292 P CA 0.884 63.988 63.100 0.007 0.000 0.822 292 P CB 0.094 31.795 31.700 0.003 0.000 0.784 293 V N -0.323 119.586 119.914 -0.009 0.000 2.307 293 V HA -0.264 3.851 4.120 -0.007 0.000 0.245 293 V C 2.464 178.517 176.094 -0.069 0.000 1.045 293 V CA 1.833 64.113 62.300 -0.032 0.000 1.024 293 V CB -1.165 30.644 31.823 -0.023 0.000 0.651 293 V HN 0.179 nan 8.190 nan 0.000 0.449 294 Q N -0.263 119.514 119.800 -0.038 0.000 2.119 294 Q HA -0.163 4.173 4.340 -0.007 0.000 0.201 294 Q C 2.161 178.084 176.000 -0.128 0.000 0.972 294 Q CA 1.316 57.077 55.803 -0.070 0.000 0.847 294 Q CB -0.263 28.526 28.738 0.085 0.000 0.903 294 Q HN 0.614 nan 8.270 nan 0.000 0.433 295 N N 0.127 118.806 118.700 -0.035 0.000 2.244 295 N HA -0.082 4.654 4.740 -0.007 0.000 0.183 295 N C 1.689 177.121 175.510 -0.130 0.000 1.016 295 N CA 0.908 53.939 53.050 -0.031 0.000 0.866 295 N CB -0.009 38.576 38.487 0.163 0.000 0.980 295 N HN 0.236 nan 8.380 nan 0.000 0.430 296 M N 0.695 120.233 119.600 -0.103 0.000 2.086 296 M HA -0.078 4.398 4.480 -0.007 0.000 0.261 296 M C 2.124 178.259 176.300 -0.274 0.000 1.067 296 M CA 1.041 56.277 55.300 -0.107 0.000 1.116 296 M CB -0.903 31.663 32.600 -0.056 0.000 1.348 296 M HN 0.177 nan 8.290 nan 0.000 0.407 297 M N -1.122 118.268 119.600 -0.349 0.000 2.539 297 M HA -0.210 4.266 4.480 -0.007 0.000 0.261 297 M C 1.287 177.092 176.300 -0.825 0.000 1.069 297 M CA 1.502 56.490 55.300 -0.519 0.000 1.081 297 M CB -0.103 32.188 32.600 -0.513 0.000 1.412 297 M HN 0.229 nan 8.290 nan 0.000 0.482 298 H N -1.721 116.909 119.070 -0.733 0.000 2.657 298 H HA 0.119 4.671 4.556 -0.007 0.000 0.262 298 H C 0.329 175.138 175.328 -0.865 0.000 0.965 298 H CA 0.953 56.429 56.048 -0.953 0.000 1.184 298 H CB 0.379 29.259 29.762 -1.469 0.000 1.443 298 H HN 0.522 nan 8.280 nan 0.000 0.462 299 Y N -0.912 119.272 120.300 -0.193 0.000 2.527 299 Y HA 0.194 4.740 4.550 -0.007 0.000 0.247 299 Y C 0.419 176.270 175.900 -0.082 0.000 1.138 299 Y CA -0.280 57.739 58.100 -0.135 0.000 1.228 299 Y CB 0.730 39.144 38.460 -0.076 0.000 1.252 299 Y HN 0.100 nan 8.280 nan 0.000 0.531 300 H N -0.015 119.081 119.070 0.043 0.000 3.211 300 H HA -0.189 4.363 4.556 -0.007 0.000 0.240 300 H C -0.249 175.100 175.328 0.034 0.000 1.148 300 H CA 1.142 57.198 56.048 0.013 0.000 1.160 300 H CB -1.607 28.161 29.762 0.010 0.000 1.232 300 H HN 0.527 nan 8.280 nan 0.000 0.321 301 Q N -1.322 118.565 119.800 0.144 0.000 2.552 301 Q HA 0.561 4.897 4.340 -0.007 0.000 0.289 301 Q C 0.707 176.756 176.000 0.080 0.000 1.097 301 Q CA -0.357 55.506 55.803 0.099 0.000 0.812 301 Q CB 1.539 30.323 28.738 0.076 0.000 1.460 301 Q HN -0.016 nan 8.270 nan 0.000 0.452 302 S N -0.302 115.425 115.700 0.045 0.000 2.470 302 S HA 0.180 4.646 4.470 -0.007 0.000 0.222 302 S C 0.366 174.977 174.600 0.020 0.000 1.024 302 S CA 0.664 58.882 58.200 0.030 0.000 0.931 302 S CB 0.317 63.525 63.200 0.013 0.000 0.791 302 S HN 0.416 nan 8.310 nan 0.000 0.513 303 M N 1.925 121.518 119.600 -0.011 0.000 2.243 303 M HA 0.411 4.887 4.480 -0.007 0.000 0.324 303 M C -2.920 173.259 176.300 -0.202 0.000 1.031 303 M CA -2.352 52.894 55.300 -0.090 0.000 0.949 303 M CB 1.561 34.105 32.600 -0.094 0.000 1.615 303 M HN -0.241 nan 8.290 nan 0.000 0.430 304 P HA 0.000 nan 4.420 nan 0.000 0.264 304 P C -2.438 174.351 177.300 -0.851 0.000 1.179 304 P CA -0.371 62.262 63.100 -0.778 0.000 0.763 304 P CB -0.347 30.959 31.700 -0.658 0.000 0.806 305 P HA 0.067 nan 4.420 nan 0.000 0.274 305 P C -0.986 175.804 177.300 -0.849 0.000 1.231 305 P CA 0.088 62.773 63.100 -0.691 0.000 0.790 305 P CB 0.480 31.860 31.700 -0.533 0.000 0.951 306 Y N 0.335 120.368 120.300 -0.445 0.000 2.301 306 Y HA 0.247 4.792 4.550 -0.007 0.000 0.325 306 Y C 0.798 176.393 175.900 -0.509 0.000 1.203 306 Y CA 0.069 57.914 58.100 -0.424 0.000 1.255 306 Y CB 0.546 38.880 38.460 -0.211 0.000 1.232 306 Y HN 0.295 nan 8.280 nan 0.000 0.501 307 Y N 1.814 121.913 120.300 -0.335 0.000 2.299 307 Y HA 0.230 4.775 4.550 -0.007 0.000 0.326 307 Y C 0.045 175.776 175.900 -0.281 0.000 1.164 307 Y CA -0.662 57.100 58.100 -0.563 0.000 1.234 307 Y CB 0.773 38.305 38.460 -1.545 0.000 1.219 307 Y HN 0.515 nan 8.280 nan 0.000 0.497 308 N N 4.248 122.988 118.700 0.066 0.000 2.511 308 N HA 0.206 4.942 4.740 -0.007 0.000 0.249 308 N C 0.353 175.955 175.510 0.154 0.000 0.971 308 N CA -0.211 52.903 53.050 0.107 0.000 0.938 308 N CB 1.596 40.128 38.487 0.075 0.000 1.131 308 N HN 0.703 nan 8.380 nan 0.000 0.505 309 L N 0.790 122.123 121.223 0.183 0.000 2.191 309 L HA -0.152 4.184 4.340 -0.007 0.000 0.212 309 L C 2.281 179.160 176.870 0.015 0.000 1.103 309 L CA 1.198 56.103 54.840 0.109 0.000 0.769 309 L CB -0.473 41.570 42.059 -0.027 0.000 0.908 309 L HN 0.546 nan 8.230 nan 0.000 0.438 310 T N -4.559 109.993 114.554 -0.004 0.000 2.929 310 T HA -0.144 4.202 4.350 -0.007 0.000 0.271 310 T C 1.184 175.793 174.700 -0.150 0.000 1.085 310 T CA 1.005 63.062 62.100 -0.072 0.000 1.125 310 T CB -0.247 68.609 68.868 -0.020 0.000 0.874 310 T HN 0.226 nan 8.240 nan 0.000 0.494 311 D N 0.191 120.584 120.400 -0.012 0.000 2.339 311 D HA 0.163 4.799 4.640 -0.007 0.000 0.217 311 D C 0.413 176.783 176.300 0.117 0.000 1.050 311 D CA 0.070 54.131 54.000 0.101 0.000 0.856 311 D CB 0.035 40.941 40.800 0.176 0.000 0.922 311 D HN 0.308 nan 8.370 nan 0.000 0.518 312 M N 1.230 120.839 119.600 0.015 0.000 2.435 312 M HA 0.077 4.553 4.480 -0.007 0.000 0.344 312 M C -0.259 176.046 176.300 0.008 0.000 1.329 312 M CA -0.147 55.248 55.300 0.157 0.000 1.320 312 M CB -0.328 32.445 32.600 0.289 0.000 1.309 312 M HN -0.070 nan 8.290 nan 0.000 0.451 313 H N 1.367 120.521 119.070 0.140 0.000 2.539 313 H HA 0.214 4.766 4.556 -0.006 0.000 0.269 313 H C 0.382 175.759 175.328 0.082 0.000 0.980 313 H CA -0.062 56.041 56.048 0.093 0.000 1.152 313 H CB 0.218 30.017 29.762 0.062 0.000 1.407 313 H HN 0.301 nan 8.280 nan 0.000 0.564 314 V N 2.655 122.685 119.914 0.194 0.000 2.740 314 V HA 0.042 4.158 4.120 -0.007 0.000 0.303 314 V C -1.941 174.226 176.094 0.122 0.000 1.054 314 V CA -1.576 60.797 62.300 0.122 0.000 1.106 314 V CB 0.900 32.781 31.823 0.097 0.000 0.957 314 V HN 0.147 nan 8.190 nan 0.000 0.486 315 P HA 0.262 nan 4.420 nan 0.000 0.266 315 P C -0.509 176.818 177.300 0.045 0.000 1.215 315 P CA 0.334 63.466 63.100 0.054 0.000 0.763 315 P CB 0.381 32.105 31.700 0.039 0.000 0.806 316 I N 2.567 123.147 120.570 0.016 0.000 2.474 316 I HA 0.688 4.854 4.170 -0.007 0.000 0.294 316 I C -0.924 175.155 176.117 -0.063 0.000 1.005 316 I CA -0.964 60.309 61.300 -0.046 0.000 1.113 316 I CB 1.613 39.537 38.000 -0.127 0.000 1.289 316 I HN 0.269 nan 8.210 nan 0.000 0.436 317 A N 7.259 130.042 122.820 -0.061 0.000 2.330 317 A HA 0.746 5.062 4.320 -0.007 0.000 0.313 317 A C -1.339 176.226 177.584 -0.032 0.000 1.124 317 A CA -0.457 51.559 52.037 -0.035 0.000 0.774 317 A CB 1.385 20.423 19.000 0.064 0.000 1.198 317 A HN 0.457 nan 8.150 nan 0.000 0.465 318 V N 2.454 122.245 119.914 -0.204 0.000 2.628 318 V HA 0.555 4.671 4.120 -0.007 0.000 0.306 318 V C -0.841 175.180 176.094 -0.121 0.000 1.045 318 V CA -0.513 61.769 62.300 -0.029 0.000 0.905 318 V CB 1.694 33.492 31.823 -0.043 0.000 0.997 318 V HN 0.879 nan 8.190 nan 0.000 0.436 319 W N 5.005 126.376 121.300 0.119 0.000 2.647 319 W HA 0.466 5.121 4.660 -0.007 0.000 0.328 319 W C -0.618 175.837 176.519 -0.108 0.000 1.018 319 W CA -0.631 56.790 57.345 0.128 0.000 1.245 319 W CB 2.096 31.702 29.460 0.243 0.000 1.356 319 W HN 0.724 nan 8.180 nan 0.000 0.443 320 N N 1.067 119.952 118.700 0.308 0.000 2.312 320 N HA 0.630 5.365 4.740 -0.007 0.000 0.296 320 N C -0.535 175.367 175.510 0.654 0.000 1.193 320 N CA -0.527 52.691 53.050 0.280 0.000 0.773 320 N CB 2.141 40.741 38.487 0.189 0.000 1.435 320 N HN 0.311 nan 8.380 nan 0.000 0.484 321 G N -1.497 107.739 108.800 0.726 0.000 2.371 321 G HA2 0.479 4.435 3.960 -0.007 0.000 0.326 321 G HA3 0.479 4.435 3.960 -0.007 0.000 0.326 321 G C 0.864 175.943 174.900 0.299 0.000 1.127 321 G CA -0.619 44.796 45.100 0.525 0.000 0.885 321 G HN 0.646 nan 8.290 nan 0.000 0.477 322 G N 0.781 109.706 108.800 0.208 0.000 2.471 322 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.219 322 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.219 322 G C 1.088 176.067 174.900 0.132 0.000 1.125 322 G CA 0.298 45.482 45.100 0.140 0.000 0.775 322 G HN 0.540 nan 8.290 nan 0.000 0.548 323 N N 0.593 119.382 118.700 0.149 0.000 2.214 323 N HA 0.050 4.786 4.740 -0.007 0.000 0.214 323 N C -0.524 175.076 175.510 0.150 0.000 1.132 323 N CA -0.170 52.959 53.050 0.132 0.000 0.856 323 N CB 0.573 39.122 38.487 0.104 0.000 1.020 323 N HN 0.186 nan 8.380 nan 0.000 0.509 324 D N 0.900 121.417 120.400 0.195 0.000 2.425 324 D HA 0.063 4.699 4.640 -0.007 0.000 0.247 324 D C 1.077 177.460 176.300 0.139 0.000 1.147 324 D CA -0.019 54.113 54.000 0.219 0.000 0.879 324 D CB 1.361 42.354 40.800 0.322 0.000 1.179 324 D HN 0.093 nan 8.370 nan 0.000 0.456 325 L N 3.278 124.555 121.223 0.090 0.000 2.616 325 L HA 0.111 4.447 4.340 -0.007 0.000 0.229 325 L C 1.810 178.661 176.870 -0.032 0.000 1.110 325 L CA -0.057 54.812 54.840 0.048 0.000 0.884 325 L CB 0.296 42.389 42.059 0.055 0.000 1.115 325 L HN 0.352 nan 8.230 nan 0.000 0.481 326 L N -0.380 120.769 121.223 -0.122 0.000 2.379 326 L HA 0.274 4.610 4.340 -0.007 0.000 0.190 326 L C 1.555 178.303 176.870 -0.203 0.000 1.111 326 L CA 0.307 54.978 54.840 -0.282 0.000 0.820 326 L CB -0.071 41.591 42.059 -0.661 0.000 1.046 326 L HN 0.051 nan 8.230 nan 0.000 0.485 327 A N 1.674 124.421 122.820 -0.122 0.000 3.202 327 A HA 0.107 4.423 4.320 -0.007 0.000 0.258 327 A C -0.237 177.391 177.584 0.073 0.000 1.572 327 A CA -0.588 51.445 52.037 -0.008 0.000 1.241 327 A CB -1.284 17.771 19.000 0.091 0.000 1.127 327 A HN 0.443 nan 8.150 nan 0.000 0.648 328 D N 0.347 120.781 120.400 0.057 0.000 2.419 328 D HA -0.002 4.634 4.640 -0.007 0.000 0.236 328 D C -1.997 174.372 176.300 0.116 0.000 1.165 328 D CA -0.937 53.125 54.000 0.102 0.000 0.882 328 D CB 0.634 41.502 40.800 0.113 0.000 1.201 328 D HN 0.074 nan 8.370 nan 0.000 0.443 329 P HA -0.216 nan 4.420 nan 0.000 0.216 329 P C 1.362 178.733 177.300 0.118 0.000 1.154 329 P CA 1.543 64.707 63.100 0.107 0.000 0.865 329 P CB -0.163 31.587 31.700 0.082 0.000 0.789 330 H N -0.696 118.369 119.070 -0.007 0.000 2.270 330 H HA -0.143 4.410 4.556 -0.005 0.000 0.299 330 H C 1.723 177.078 175.328 0.044 0.000 1.077 330 H CA 1.285 57.298 56.048 -0.058 0.000 1.294 330 H CB -0.109 29.511 29.762 -0.237 0.000 1.371 330 H HN 0.018 nan 8.280 nan 0.000 0.491 331 D N -0.000 120.511 120.400 0.185 0.000 2.149 331 D HA -0.141 4.495 4.640 -0.007 0.000 0.198 331 D C 2.328 178.629 176.300 0.003 0.000 0.990 331 D CA 1.060 55.107 54.000 0.078 0.000 0.839 331 D CB -0.032 40.787 40.800 0.031 0.000 0.948 331 D HN 0.239 nan 8.370 nan 0.000 0.460 332 V N 1.713 121.633 119.914 0.011 0.000 2.358 332 V HA -0.197 3.919 4.120 -0.007 0.000 0.246 332 V C 1.900 177.945 176.094 -0.081 0.000 1.047 332 V CA 1.575 63.847 62.300 -0.047 0.000 1.035 332 V CB -0.318 31.502 31.823 -0.005 0.000 0.658 332 V HN 0.072 nan 8.190 nan 0.000 0.452 333 D N 0.015 120.402 120.400 -0.021 0.000 2.178 333 D HA -0.104 4.532 4.640 -0.007 0.000 0.201 333 D C 2.095 178.372 176.300 -0.039 0.000 0.980 333 D CA 1.107 55.081 54.000 -0.043 0.000 0.842 333 D CB -0.067 40.737 40.800 0.008 0.000 0.948 333 D HN 0.362 nan 8.370 nan 0.000 0.472 334 L N 0.414 121.640 121.223 0.005 0.000 2.156 334 L HA -0.033 4.303 4.340 -0.007 0.000 0.208 334 L C 2.511 179.331 176.870 -0.084 0.000 1.095 334 L CA 0.328 55.163 54.840 -0.009 0.000 0.770 334 L CB -0.221 41.854 42.059 0.027 0.000 0.914 334 L HN 0.043 nan 8.230 nan 0.000 0.439 335 L N -0.259 120.880 121.223 -0.140 0.000 2.072 335 L HA -0.170 4.166 4.340 -0.007 0.000 0.205 335 L C 2.457 179.194 176.870 -0.222 0.000 1.079 335 L CA 1.244 55.942 54.840 -0.236 0.000 0.752 335 L CB -0.065 41.795 42.059 -0.331 0.000 0.906 335 L HN 0.144 nan 8.230 nan 0.000 0.436 336 L N 0.095 121.192 121.223 -0.211 0.000 2.042 336 L HA -0.199 4.136 4.340 -0.007 0.000 0.210 336 L C 2.808 179.579 176.870 -0.165 0.000 1.076 336 L CA 1.558 56.260 54.840 -0.230 0.000 0.749 336 L CB -0.805 41.056 42.059 -0.330 0.000 0.893 336 L HN 0.509 nan 8.230 nan 0.000 0.432 337 S N -0.978 114.646 115.700 -0.126 0.000 2.507 337 S HA -0.117 4.349 4.470 -0.007 0.000 0.235 337 S C 1.730 176.284 174.600 -0.077 0.000 0.988 337 S CA 0.651 58.798 58.200 -0.087 0.000 0.944 337 S CB -0.086 63.078 63.200 -0.059 0.000 0.762 337 S HN 0.439 nan 8.310 nan 0.000 0.526 338 K N 0.504 120.848 120.400 -0.094 0.000 2.190 338 K HA 0.328 4.644 4.320 -0.007 0.000 0.202 338 K C 0.199 176.744 176.600 -0.091 0.000 1.045 338 K CA -0.106 56.133 56.287 -0.080 0.000 0.976 338 K CB -0.213 32.241 32.500 -0.076 0.000 0.849 338 K HN 0.296 nan 8.250 nan 0.000 0.468 339 L N 4.755 125.908 121.223 -0.115 0.000 2.771 339 L HA -0.071 4.265 4.340 -0.007 0.000 0.278 339 L C -1.271 175.545 176.870 -0.090 0.000 1.175 339 L CA -0.795 53.983 54.840 -0.103 0.000 0.973 339 L CB -0.055 41.943 42.059 -0.102 0.000 1.286 339 L HN 0.148 nan 8.230 nan 0.000 0.481 340 P HA -0.143 nan 4.420 nan 0.000 0.218 340 P C 0.481 177.765 177.300 -0.026 0.000 1.149 340 P CA 1.158 64.199 63.100 -0.098 0.000 0.817 340 P CB 0.256 31.798 31.700 -0.263 0.000 0.785 341 N N -0.291 118.398 118.700 -0.019 0.000 2.696 341 N HA 0.174 4.910 4.740 -0.007 0.000 0.308 341 N C -1.041 174.473 175.510 0.007 0.000 1.915 341 N CA -0.584 52.479 53.050 0.022 0.000 0.906 341 N CB -0.614 37.913 38.487 0.066 0.000 1.284 341 N HN -0.106 nan 8.380 nan 0.000 0.488 342 L N 2.219 123.432 121.223 -0.017 0.000 2.385 342 L HA 0.323 4.659 4.340 -0.007 0.000 0.281 342 L C 1.175 178.043 176.870 -0.004 0.000 1.106 342 L CA 0.229 55.050 54.840 -0.031 0.000 0.856 342 L CB 0.159 42.176 42.059 -0.069 0.000 1.186 342 L HN 0.445 nan 8.230 nan 0.000 0.453 343 I N 3.061 123.642 120.570 0.018 0.000 3.427 343 I HA 0.270 4.436 4.170 -0.007 0.000 0.288 343 I C -0.400 175.793 176.117 0.126 0.000 1.249 343 I CA 0.008 61.343 61.300 0.058 0.000 1.421 343 I CB 0.094 38.129 38.000 0.059 0.000 1.086 343 I HN 0.543 nan 8.210 nan 0.000 0.448 344 Y N 1.059 121.297 120.300 -0.104 0.000 2.604 344 Y HA 0.520 5.066 4.550 -0.006 0.000 0.331 344 Y C -1.586 174.195 175.900 -0.198 0.000 1.158 344 Y CA -1.287 56.716 58.100 -0.162 0.000 1.056 344 Y CB 1.133 39.456 38.460 -0.228 0.000 1.330 344 Y HN 0.147 nan 8.280 nan 0.000 0.457 345 H N 4.175 122.560 119.070 -1.142 0.000 3.086 345 H HA 0.620 5.172 4.556 -0.007 0.000 0.353 345 H C -1.912 172.742 175.328 -1.124 0.000 1.134 345 H CA -0.875 54.634 56.048 -0.899 0.000 1.248 345 H CB 1.738 31.224 29.762 -0.460 0.000 1.878 345 H HN 0.763 nan 8.280 nan 0.000 0.527 346 R N 4.157 123.964 120.500 -1.156 0.000 2.512 346 R HA 0.227 4.563 4.340 -0.007 0.000 0.291 346 R C -1.936 174.080 176.300 -0.472 0.000 1.097 346 R CA -0.746 54.862 56.100 -0.820 0.000 0.940 346 R CB 1.136 31.153 30.300 -0.471 0.000 1.198 346 R HN 0.542 nan 8.270 nan 0.000 0.429 347 K N 6.213 126.336 120.400 -0.463 0.000 2.253 347 K HA 0.338 4.654 4.320 -0.007 0.000 0.277 347 K C -0.680 175.901 176.600 -0.033 0.000 1.053 347 K CA -0.515 55.705 56.287 -0.111 0.000 0.892 347 K CB 0.608 33.067 32.500 -0.068 0.000 1.102 347 K HN 0.673 nan 8.250 nan 0.000 0.469 348 I N 8.018 128.622 120.570 0.057 0.000 2.281 348 I HA 0.146 4.312 4.170 -0.007 0.000 0.293 348 I C -1.785 174.352 176.117 0.033 0.000 1.085 348 I CA -2.410 58.855 61.300 -0.059 0.000 1.257 348 I CB 1.165 38.950 38.000 -0.358 0.000 1.430 348 I HN 0.468 nan 8.210 nan 0.000 0.489 349 P HA -0.187 nan 4.420 nan 0.000 0.214 349 P C -1.182 176.167 177.300 0.082 0.000 1.169 349 P CA 1.869 64.998 63.100 0.049 0.000 0.908 349 P CB -0.883 30.827 31.700 0.017 0.000 0.791 350 P HA -0.131 nan 4.420 nan 0.000 0.225 350 P C 0.223 177.618 177.300 0.158 0.000 1.156 350 P CA 0.845 64.009 63.100 0.106 0.000 0.787 350 P CB -0.280 31.477 31.700 0.095 0.000 0.802 351 Y N 2.762 123.013 120.300 -0.081 0.000 2.610 351 Y HA 0.025 4.571 4.550 -0.007 0.000 0.332 351 Y C 1.525 177.378 175.900 -0.078 0.000 1.201 351 Y CA -0.332 57.662 58.100 -0.178 0.000 1.465 351 Y CB -0.315 37.923 38.460 -0.371 0.000 1.283 351 Y HN 0.138 nan 8.280 nan 0.000 0.563 352 N N 0.139 118.764 118.700 -0.125 0.000 2.671 352 N HA 0.139 4.875 4.740 -0.007 0.000 0.303 352 N C 0.714 176.258 175.510 0.056 0.000 1.277 352 N CA -0.461 52.596 53.050 0.010 0.000 0.933 352 N CB -0.020 38.455 38.487 -0.019 0.000 1.190 352 N HN 0.594 nan 8.380 nan 0.000 0.600 353 H N -0.854 118.262 119.070 0.077 0.000 2.353 353 H HA -0.022 4.530 4.556 -0.007 0.000 0.300 353 H C 1.439 176.831 175.328 0.107 0.000 1.090 353 H CA 2.490 58.639 56.048 0.169 0.000 1.327 353 H CB -0.102 29.697 29.762 0.062 0.000 1.383 353 H HN 0.542 nan 8.280 nan 0.000 0.508 354 L N -1.681 119.451 121.223 -0.152 0.000 2.395 354 L HA 0.106 4.442 4.340 -0.007 0.000 0.218 354 L C 1.498 178.070 176.870 -0.496 0.000 1.130 354 L CA 1.166 55.751 54.840 -0.426 0.000 0.826 354 L CB -0.346 41.508 42.059 -0.341 0.000 0.941 354 L HN 0.008 nan 8.230 nan 0.000 0.451 355 D N 0.910 121.000 120.400 -0.516 0.000 2.123 355 D HA -0.191 4.445 4.640 -0.007 0.000 0.196 355 D C 1.998 177.866 176.300 -0.720 0.000 0.992 355 D CA 1.606 55.121 54.000 -0.808 0.000 0.833 355 D CB -0.293 39.545 40.800 -1.603 0.000 0.954 355 D HN 0.482 nan 8.370 nan 0.000 0.455 356 F N 0.774 120.502 119.950 -0.370 0.000 2.307 356 F HA -0.125 4.397 4.527 -0.008 0.000 0.301 356 F C 2.335 177.952 175.800 -0.305 0.000 1.076 356 F CA 0.671 58.537 58.000 -0.223 0.000 1.383 356 F CB -0.294 38.613 39.000 -0.155 0.000 1.055 356 F HN 0.090 nan 8.300 nan 0.000 0.526 357 I N -5.666 114.620 120.570 -0.474 0.000 4.139 357 I HA 0.114 4.280 4.170 -0.007 0.000 0.320 357 I C 1.161 177.177 176.117 -0.168 0.000 1.290 357 I CA 0.178 61.157 61.300 -0.535 0.000 1.253 357 I CB 0.084 37.346 38.000 -1.230 0.000 1.122 357 I HN -0.044 nan 8.210 nan 0.000 0.421 358 W N 2.426 123.536 121.300 -0.317 0.000 2.592 358 W HA 0.547 5.202 4.660 -0.007 0.000 0.306 358 W C 1.074 177.444 176.519 -0.247 0.000 0.991 358 W CA -0.807 56.358 57.345 -0.300 0.000 1.430 358 W CB -0.448 28.676 29.460 -0.559 0.000 1.017 358 W HN -0.010 nan 8.180 nan 0.000 0.557 359 A N 1.888 124.622 122.820 -0.145 0.000 2.580 359 A HA 0.001 4.317 4.320 -0.007 0.000 0.244 359 A C 1.371 178.905 177.584 -0.083 0.000 1.045 359 A CA 0.531 52.432 52.037 -0.227 0.000 0.761 359 A CB 0.232 18.905 19.000 -0.544 0.000 0.962 359 A HN 0.237 nan 8.150 nan 0.000 0.512 360 M N 1.346 120.925 119.600 -0.034 0.000 2.358 360 M HA -0.127 4.349 4.480 -0.007 0.000 0.264 360 M C 0.874 177.171 176.300 -0.006 0.000 1.064 360 M CA 1.788 57.089 55.300 0.002 0.000 1.093 360 M CB -0.332 32.277 32.600 0.014 0.000 1.401 360 M HN 0.915 nan 8.290 nan 0.000 0.440 361 D N -0.457 119.937 120.400 -0.009 0.000 2.424 361 D HA 0.185 4.821 4.640 -0.007 0.000 0.220 361 D C 1.277 177.553 176.300 -0.040 0.000 1.150 361 D CA 0.270 54.269 54.000 -0.001 0.000 0.831 361 D CB -0.248 40.572 40.800 0.033 0.000 0.981 361 D HN 0.120 nan 8.370 nan 0.000 0.500 362 A N 1.364 124.104 122.820 -0.135 0.000 1.940 362 A HA -0.075 4.240 4.320 -0.007 0.000 0.219 362 A C -0.167 177.072 177.584 -0.575 0.000 1.176 362 A CA 1.151 52.924 52.037 -0.440 0.000 0.631 362 A CB -1.330 17.171 19.000 -0.831 0.000 0.814 362 A HN 0.275 nan 8.150 nan 0.000 0.446 363 P HA -0.183 nan 4.420 nan 0.000 0.214 363 P C 1.312 178.573 177.300 -0.065 0.000 1.163 363 P CA 1.648 64.722 63.100 -0.043 0.000 0.889 363 P CB -0.071 31.662 31.700 0.054 0.000 0.790 364 Q N -0.888 118.877 119.800 -0.059 0.000 2.119 364 Q HA -0.027 4.309 4.340 -0.007 0.000 0.201 364 Q C 2.200 178.163 176.000 -0.062 0.000 0.972 364 Q CA 1.906 57.685 55.803 -0.039 0.000 0.847 364 Q CB -1.366 27.358 28.738 -0.024 0.000 0.903 364 Q HN 0.187 nan 8.270 nan 0.000 0.433 365 A N -0.878 121.867 122.820 -0.125 0.000 1.975 365 A HA 0.060 4.376 4.320 -0.007 0.000 0.215 365 A C 1.721 179.212 177.584 -0.153 0.000 1.170 365 A CA 1.422 53.346 52.037 -0.188 0.000 0.656 365 A CB 0.281 19.034 19.000 -0.411 0.000 0.821 365 A HN 0.203 nan 8.150 nan 0.000 0.449 366 V N -3.124 116.643 119.914 -0.246 0.000 3.415 366 V HA 0.050 4.166 4.120 -0.007 0.000 0.204 366 V C 1.924 177.860 176.094 -0.264 0.000 1.365 366 V CA 0.193 62.292 62.300 -0.336 0.000 1.310 366 V CB -1.138 30.431 31.823 -0.423 0.000 1.231 366 V HN 0.374 nan 8.190 nan 0.000 0.538 367 Y N 2.247 122.419 120.300 -0.213 0.000 2.081 367 Y HA -0.194 4.353 4.550 -0.005 0.000 0.280 367 Y C 2.582 178.371 175.900 -0.186 0.000 1.163 367 Y CA 1.403 59.371 58.100 -0.220 0.000 1.135 367 Y CB -1.388 36.990 38.460 -0.136 0.000 0.970 367 Y HN 0.301 nan 8.280 nan 0.000 0.498 368 N N 0.147 118.875 118.700 0.047 0.000 2.205 368 N HA -0.172 4.564 4.740 -0.007 0.000 0.186 368 N C 1.822 177.332 175.510 -0.000 0.000 1.015 368 N CA 1.410 54.471 53.050 0.017 0.000 0.862 368 N CB -0.295 38.206 38.487 0.023 0.000 0.986 368 N HN 0.367 nan 8.380 nan 0.000 0.429 369 E N 0.685 120.894 120.200 0.015 0.000 2.152 369 E HA 0.078 4.424 4.350 -0.007 0.000 0.192 369 E C 1.902 178.523 176.600 0.036 0.000 0.983 369 E CA 0.455 56.897 56.400 0.070 0.000 0.818 369 E CB -0.118 29.727 29.700 0.243 0.000 0.758 369 E HN 0.365 nan 8.360 nan 0.000 0.467 370 I N -0.708 119.795 120.570 -0.111 0.000 2.233 370 I HA -0.204 3.961 4.170 -0.007 0.000 0.243 370 I C 2.098 178.018 176.117 -0.329 0.000 1.093 370 I CA 0.562 61.684 61.300 -0.295 0.000 1.380 370 I CB -0.186 37.483 38.000 -0.552 0.000 1.067 370 I HN -0.012 nan 8.210 nan 0.000 0.413 371 V N 0.118 119.884 119.914 -0.247 0.000 2.332 371 V HA -0.320 3.796 4.120 -0.007 0.000 0.248 371 V C 2.633 178.681 176.094 -0.076 0.000 1.055 371 V CA 2.294 64.476 62.300 -0.196 0.000 1.038 371 V CB -0.650 31.121 31.823 -0.088 0.000 0.651 371 V HN 0.470 nan 8.190 nan 0.000 0.450 372 S N -0.931 114.748 115.700 -0.035 0.000 2.356 372 S HA -0.213 4.253 4.470 -0.007 0.000 0.223 372 S C 2.016 176.630 174.600 0.024 0.000 1.032 372 S CA 1.970 60.175 58.200 0.010 0.000 1.005 372 S CB -0.250 62.959 63.200 0.015 0.000 0.867 372 S HN 0.503 nan 8.310 nan 0.000 0.449 373 M N 0.079 119.693 119.600 0.023 0.000 2.132 373 M HA -0.012 4.464 4.480 -0.007 0.000 0.263 373 M C 2.340 178.706 176.300 0.111 0.000 1.065 373 M CA 1.420 56.777 55.300 0.096 0.000 1.122 373 M CB -0.334 32.398 32.600 0.221 0.000 1.365 373 M HN 0.391 nan 8.290 nan 0.000 0.411 374 M N -0.543 119.026 119.600 -0.050 0.000 2.213 374 M HA -0.097 4.379 4.480 -0.007 0.000 0.263 374 M C 2.158 178.523 176.300 0.108 0.000 1.062 374 M CA 1.478 56.662 55.300 -0.193 0.000 1.105 374 M CB -0.683 31.485 32.600 -0.720 0.000 1.385 374 M HN 0.422 nan 8.290 nan 0.000 0.417 375 G N -0.182 108.698 108.800 0.132 0.000 2.422 375 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.218 375 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.218 375 G C 1.216 176.195 174.900 0.132 0.000 1.146 375 G CA 1.392 46.591 45.100 0.164 0.000 0.769 375 G HN 0.536 nan 8.290 nan 0.000 0.547 376 T N -1.985 112.640 114.554 0.119 0.000 3.284 376 T HA 0.375 4.721 4.350 -0.007 0.000 0.249 376 T C -0.309 174.473 174.700 0.136 0.000 0.944 376 T CA -0.587 61.577 62.100 0.107 0.000 0.919 376 T CB 0.531 69.448 68.868 0.082 0.000 1.089 376 T HN 0.003 nan 8.240 nan 0.000 0.576 377 D N 0.000 120.512 120.400 0.187 0.000 6.856 377 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 377 D CA 0.000 54.137 54.000 0.228 0.000 0.868 377 D CB 0.000 41.051 40.800 0.419 0.000 0.688 377 D HN 0.000 nan 8.370 nan 0.000 0.683