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 3otd_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSKFEYVRDF EADDTCLAHC WVVVRLDGRN FHRFAEKHNF AKPNDSRALQ DATA SEQUENCE LMTKCAQTVM EELEDIVIAY GQSDEYSFVF KRKTNWFKRR ASKFMTHVAS DATA SEQUENCE QFASSYVFYW RDYFEDQPLL YPPGFDGRVV VYPSNQTLKD YLSWRQADCH DATA SEQUENCE INNLYNTVFW ALIQQSGLTP VQAQGRLQGT LAADKNEILF SEFNINYNNE DATA SEQUENCE LPMYRKGTVL IWQXXXXXXX XXXXXXXXXX XXXXXXXXXX TKPVPLHCDI DATA SEQUENCE IGDAFWKEHP EILDEDS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.580 176.600 -0.033 0.000 0.988 3 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 4 S N 2.450 118.144 115.700 -0.011 0.000 2.507 4 S HA -0.381 4.090 4.470 0.001 0.000 0.327 4 S C 1.304 175.829 174.600 -0.126 0.000 1.255 4 S CA 3.635 61.831 58.200 -0.006 0.000 1.276 4 S CB -0.072 63.162 63.200 0.057 0.000 1.296 4 S HN 0.651 nan 8.310 nan 0.000 0.459 5 K N -3.357 116.977 120.400 -0.110 0.000 3.606 5 K HA -0.163 4.157 4.320 0.001 0.000 0.255 5 K C 0.676 177.177 176.600 -0.164 0.000 1.053 5 K CA 1.346 57.499 56.287 -0.225 0.000 1.054 5 K CB -1.756 30.468 32.500 -0.460 0.000 1.288 5 K HN 0.492 nan 8.250 nan 0.000 0.553 6 F N 1.223 121.261 119.950 0.148 0.000 2.727 6 F HA 0.285 4.812 4.527 0.001 0.000 0.302 6 F C 1.992 177.799 175.800 0.011 0.000 1.107 6 F CA 0.608 58.684 58.000 0.126 0.000 1.277 6 F CB 0.135 39.163 39.000 0.047 0.000 1.079 6 F HN 0.166 nan 8.300 nan 0.000 0.594 7 E N 0.679 120.998 120.200 0.199 0.000 2.219 7 E HA -0.293 4.057 4.350 0.001 0.000 0.198 7 E C 2.063 178.692 176.600 0.049 0.000 0.998 7 E CA 1.808 58.265 56.400 0.096 0.000 0.818 7 E CB -0.376 29.373 29.700 0.081 0.000 0.741 7 E HN 0.639 nan 8.360 nan 0.000 0.477 8 Y N -0.523 119.818 120.300 0.069 0.000 2.384 8 Y HA -0.180 4.371 4.550 0.001 0.000 0.289 8 Y C 1.896 177.820 175.900 0.041 0.000 1.152 8 Y CA 0.925 59.039 58.100 0.023 0.000 1.258 8 Y CB -0.991 37.481 38.460 0.021 0.000 0.979 8 Y HN 0.026 nan 8.280 nan 0.000 0.549 9 V N -0.502 119.019 119.914 -0.656 0.000 3.026 9 V HA -0.187 3.933 4.120 0.001 0.000 0.265 9 V C 2.109 178.214 176.094 0.018 0.000 1.121 9 V CA 1.548 63.697 62.300 -0.250 0.000 1.142 9 V CB -0.874 30.816 31.823 -0.221 0.000 0.730 9 V HN 0.445 nan 8.190 nan 0.000 0.503 10 R N 0.486 120.949 120.500 -0.061 0.000 2.148 10 R HA -0.070 4.270 4.340 0.001 0.000 0.227 10 R C 1.894 178.153 176.300 -0.069 0.000 1.103 10 R CA 1.401 57.483 56.100 -0.030 0.000 0.983 10 R CB -0.431 29.853 30.300 -0.026 0.000 0.874 10 R HN 0.542 nan 8.270 nan 0.000 0.451 11 D N 0.370 120.659 120.400 -0.186 0.000 2.265 11 D HA -0.162 4.479 4.640 0.001 0.000 0.208 11 D C 1.313 177.417 176.300 -0.326 0.000 0.977 11 D CA 1.159 54.987 54.000 -0.287 0.000 0.871 11 D CB -0.148 40.408 40.800 -0.407 0.000 0.925 11 D HN 0.196 nan 8.370 nan 0.000 0.485 12 F N 1.285 121.228 119.950 -0.011 0.000 2.502 12 F HA 0.042 4.570 4.527 0.001 0.000 0.298 12 F C 1.215 177.002 175.800 -0.021 0.000 1.111 12 F CA 0.213 58.206 58.000 -0.013 0.000 1.445 12 F CB -0.419 38.565 39.000 -0.025 0.000 1.081 12 F HN -0.233 nan 8.300 nan 0.000 0.558 13 E N 1.158 121.416 120.200 0.097 0.000 2.417 13 E HA 0.307 4.657 4.350 0.001 0.000 0.261 13 E C 0.019 176.634 176.600 0.025 0.000 1.000 13 E CA -0.206 56.222 56.400 0.046 0.000 0.919 13 E CB 0.767 30.473 29.700 0.010 0.000 0.955 13 E HN 0.139 nan 8.360 nan 0.000 0.455 14 A N 3.690 126.524 122.820 0.023 0.000 2.312 14 A HA 0.193 4.513 4.320 0.001 0.000 0.328 14 A C -0.356 177.226 177.584 -0.002 0.000 1.158 14 A CA -0.760 51.285 52.037 0.013 0.000 0.821 14 A CB 0.979 19.992 19.000 0.022 0.000 1.170 14 A HN 0.674 nan 8.150 nan 0.000 0.490 15 D N 0.834 121.232 120.400 -0.004 0.000 2.390 15 D HA 0.293 4.934 4.640 0.001 0.000 0.249 15 D C -0.478 175.819 176.300 -0.005 0.000 1.144 15 D CA 0.187 54.182 54.000 -0.008 0.000 0.880 15 D CB 0.684 41.480 40.800 -0.007 0.000 1.182 15 D HN 0.444 nan 8.370 nan 0.000 0.451 16 D N 2.160 122.556 120.400 -0.006 0.000 2.945 16 D HA 0.071 4.711 4.640 0.001 0.000 0.366 16 D C -0.592 175.718 176.300 0.017 0.000 1.352 16 D CA -0.503 53.499 54.000 0.003 0.000 0.810 16 D CB -0.335 40.464 40.800 -0.002 0.000 1.170 16 D HN 0.140 nan 8.370 nan 0.000 0.461 17 T N 0.721 115.284 114.554 0.015 0.000 2.901 17 T HA 0.152 4.502 4.350 0.001 0.000 0.301 17 T C 0.408 175.130 174.700 0.038 0.000 1.012 17 T CA -0.007 62.111 62.100 0.030 0.000 1.135 17 T CB 0.652 69.527 68.868 0.011 0.000 0.936 17 T HN 0.356 nan 8.240 nan 0.000 0.539 18 C N 4.439 123.783 119.300 0.073 0.000 2.514 18 C HA 0.308 4.768 4.460 0.001 0.000 0.392 18 C C 0.836 175.832 174.990 0.010 0.000 1.294 18 C CA -1.067 57.979 59.018 0.046 0.000 1.957 18 C CB -0.675 27.110 27.740 0.075 0.000 2.541 18 C HN 0.823 nan 8.230 nan 0.000 0.569 19 L N 4.243 125.458 121.223 -0.012 0.000 2.747 19 L HA 0.147 4.487 4.340 0.001 0.000 0.286 19 L C 0.916 177.754 176.870 -0.053 0.000 1.216 19 L CA 0.649 55.474 54.840 -0.025 0.000 0.930 19 L CB -0.358 41.691 42.059 -0.017 0.000 1.216 19 L HN 0.879 nan 8.230 nan 0.000 0.486 20 A N 4.426 127.186 122.820 -0.100 0.000 2.547 20 A HA 0.131 4.452 4.320 0.001 0.000 0.233 20 A C 0.731 178.172 177.584 -0.239 0.000 1.067 20 A CA 0.731 52.608 52.037 -0.267 0.000 0.763 20 A CB -0.599 18.158 19.000 -0.405 0.000 1.007 20 A HN 1.103 nan 8.150 nan 0.000 0.506 21 H N -2.144 116.898 119.070 -0.046 0.000 2.776 21 H HA -0.189 4.367 4.556 0.001 0.000 0.300 21 H C -0.133 175.097 175.328 -0.163 0.000 1.161 21 H CA 0.591 56.577 56.048 -0.103 0.000 1.147 21 H CB -2.320 27.396 29.762 -0.076 0.000 1.366 21 H HN 0.669 nan 8.280 nan 0.000 0.397 22 C N -0.585 118.652 119.300 -0.105 0.000 2.779 22 C HA 0.374 4.835 4.460 0.001 0.000 0.314 22 C C 0.290 175.196 174.990 -0.140 0.000 1.231 22 C CA -1.090 57.858 59.018 -0.118 0.000 1.652 22 C CB 0.701 28.436 27.740 -0.009 0.000 2.198 22 C HN 0.520 nan 8.230 nan 0.000 0.483 23 W N 1.291 122.652 121.300 0.101 0.000 2.216 23 W HA 0.492 5.153 4.660 0.001 0.000 0.326 23 W C -0.236 176.321 176.519 0.064 0.000 1.319 23 W CA -0.197 57.222 57.345 0.122 0.000 1.213 23 W CB 0.330 29.897 29.460 0.179 0.000 1.171 23 W HN 0.250 nan 8.180 nan 0.000 0.557 24 V N 4.850 124.927 119.914 0.272 0.000 2.409 24 V HA 0.395 4.516 4.120 0.001 0.000 0.291 24 V C -0.360 175.841 176.094 0.179 0.000 1.020 24 V CA -1.028 61.282 62.300 0.017 0.000 0.848 24 V CB 1.334 32.893 31.823 -0.441 0.000 0.990 24 V HN 0.271 nan 8.190 nan 0.000 0.430 25 V N 5.750 125.736 119.914 0.121 0.000 2.495 25 V HA 0.510 4.630 4.120 0.001 0.000 0.298 25 V C -0.260 175.944 176.094 0.182 0.000 1.031 25 V CA -0.635 61.786 62.300 0.202 0.000 0.871 25 V CB 2.084 33.975 31.823 0.114 0.000 0.988 25 V HN 0.576 nan 8.190 nan 0.000 0.432 26 V N 5.703 125.826 119.914 0.349 0.000 2.384 26 V HA 0.541 4.662 4.120 0.001 0.000 0.287 26 V C 0.076 176.392 176.094 0.369 0.000 1.020 26 V CA -0.625 61.879 62.300 0.340 0.000 0.850 26 V CB 1.644 33.739 31.823 0.452 0.000 0.987 26 V HN 0.870 nan 8.190 nan 0.000 0.436 27 R N 5.237 125.892 120.500 0.257 0.000 2.494 27 R HA 0.730 5.070 4.340 0.001 0.000 0.305 27 R C -1.649 174.742 176.300 0.151 0.000 0.959 27 R CA -0.622 55.618 56.100 0.233 0.000 0.864 27 R CB 1.301 31.749 30.300 0.247 0.000 1.159 27 R HN 0.679 nan 8.270 nan 0.000 0.446 28 L N 3.475 124.750 121.223 0.087 0.000 2.342 28 L HA 0.519 4.859 4.340 0.001 0.000 0.271 28 L C -0.764 176.082 176.870 -0.040 0.000 1.008 28 L CA -0.920 53.903 54.840 -0.029 0.000 0.818 28 L CB 2.232 44.120 42.059 -0.284 0.000 1.296 28 L HN 0.634 nan 8.230 nan 0.000 0.427 29 D N 1.824 122.221 120.400 -0.004 0.000 2.863 29 D HA 0.265 4.905 4.640 0.001 0.000 0.245 29 D C -0.113 176.114 176.300 -0.123 0.000 1.211 29 D CA -0.338 53.630 54.000 -0.052 0.000 0.888 29 D CB 2.566 43.346 40.800 -0.033 0.000 1.483 29 D HN 0.648 nan 8.370 nan 0.000 0.533 30 G N 1.469 110.003 108.800 -0.442 0.000 2.353 30 G HA2 0.043 4.004 3.960 0.001 0.000 0.239 30 G HA3 0.043 4.004 3.960 0.001 0.000 0.239 30 G C 0.336 174.874 174.900 -0.603 0.000 1.295 30 G CA -0.236 44.090 45.100 -1.290 0.000 0.884 30 G HN 0.341 nan 8.290 nan 0.000 0.537 31 R N 2.617 122.853 120.500 -0.439 0.000 2.347 31 R HA 0.043 4.384 4.340 0.001 0.000 0.304 31 R C 0.174 176.542 176.300 0.113 0.000 1.072 31 R CA -0.424 55.618 56.100 -0.098 0.000 0.980 31 R CB 0.040 30.285 30.300 -0.090 0.000 0.986 31 R HN 0.689 nan 8.270 nan 0.000 0.448 32 N N 3.826 122.602 118.700 0.127 0.000 2.714 32 N HA -0.241 4.500 4.740 0.001 0.000 0.252 32 N C -0.223 175.468 175.510 0.300 0.000 1.014 32 N CA 0.742 53.901 53.050 0.182 0.000 0.735 32 N CB -0.872 37.696 38.487 0.136 0.000 0.924 32 N HN 0.548 nan 8.380 nan 0.000 0.540 33 F N -0.029 119.942 119.950 0.035 0.000 2.748 33 F HA -0.001 4.527 4.527 0.001 0.000 0.299 33 F C 2.373 178.244 175.800 0.119 0.000 1.154 33 F CA 0.465 58.499 58.000 0.057 0.000 1.446 33 F CB -0.132 38.869 39.000 0.003 0.000 1.112 33 F HN 0.424 nan 8.300 nan 0.000 0.584 34 H N 0.321 119.501 119.070 0.184 0.000 2.363 34 H HA -0.095 4.461 4.556 0.001 0.000 0.301 34 H C 2.511 177.876 175.328 0.063 0.000 1.074 34 H CA 1.588 57.710 56.048 0.123 0.000 1.354 34 H CB 0.032 29.864 29.762 0.117 0.000 1.397 34 H HN 0.233 nan 8.280 nan 0.000 0.516 35 R N -0.608 120.019 120.500 0.211 0.000 2.073 35 R HA -0.119 4.222 4.340 0.001 0.000 0.229 35 R C 2.308 178.621 176.300 0.021 0.000 1.120 35 R CA 1.053 57.231 56.100 0.130 0.000 0.967 35 R CB -0.484 29.914 30.300 0.163 0.000 0.862 35 R HN 0.236 nan 8.270 nan 0.000 0.436 36 F N 1.350 121.192 119.950 -0.180 0.000 2.126 36 F HA -0.153 4.374 4.527 0.001 0.000 0.299 36 F C 2.175 177.594 175.800 -0.635 0.000 1.096 36 F CA 1.691 59.435 58.000 -0.426 0.000 1.255 36 F CB -0.383 38.005 39.000 -1.020 0.000 0.997 36 F HN 0.140 nan 8.300 nan 0.000 0.479 37 A N 0.077 122.510 122.820 -0.646 0.000 1.877 37 A HA -0.181 4.139 4.320 0.001 0.000 0.216 37 A C 2.195 179.466 177.584 -0.520 0.000 1.186 37 A CA 1.783 53.217 52.037 -1.006 0.000 0.620 37 A CB -0.783 17.955 19.000 -0.438 0.000 0.822 37 A HN 0.423 nan 8.150 nan 0.000 0.443 38 E N 0.324 120.333 120.200 -0.319 0.000 2.023 38 E HA -0.187 4.164 4.350 0.001 0.000 0.196 38 E C 1.907 178.394 176.600 -0.187 0.000 1.003 38 E CA 1.259 57.545 56.400 -0.191 0.000 0.809 38 E CB -0.404 29.223 29.700 -0.122 0.000 0.755 38 E HN 0.514 nan 8.360 nan 0.000 0.449 39 K N 0.255 120.520 120.400 -0.224 0.000 2.281 39 K HA -0.144 4.177 4.320 0.001 0.000 0.203 39 K C 1.189 177.470 176.600 -0.533 0.000 1.046 39 K CA 0.957 57.056 56.287 -0.312 0.000 0.938 39 K CB -0.209 32.131 32.500 -0.267 0.000 0.737 39 K HN 0.287 nan 8.250 nan 0.000 0.458 40 H N 0.211 119.012 119.070 -0.448 0.000 2.505 40 H HA 0.197 4.754 4.556 0.001 0.000 0.286 40 H C -0.474 174.884 175.328 0.050 0.000 1.072 40 H CA -0.456 55.432 56.048 -0.268 0.000 1.141 40 H CB 0.011 29.514 29.762 -0.433 0.000 1.550 40 H HN 0.118 nan 8.280 nan 0.000 0.547 41 N N 0.914 119.651 118.700 0.062 0.000 2.714 41 N HA -0.204 4.536 4.740 0.001 0.000 0.253 41 N C -1.041 174.648 175.510 0.298 0.000 1.024 41 N CA 0.485 53.610 53.050 0.125 0.000 0.726 41 N CB -1.472 37.072 38.487 0.095 0.000 0.908 41 N HN 0.212 nan 8.380 nan 0.000 0.542 42 F N 0.970 120.930 119.950 0.017 0.000 2.529 42 F HA 0.288 4.816 4.527 0.001 0.000 0.365 42 F C 1.520 177.271 175.800 -0.080 0.000 1.102 42 F CA -1.189 56.832 58.000 0.035 0.000 1.271 42 F CB 0.303 39.330 39.000 0.045 0.000 1.120 42 F HN 0.199 nan 8.300 nan 0.000 0.579 43 A N 5.074 127.911 122.820 0.028 0.000 2.425 43 A HA 0.438 4.759 4.320 0.001 0.000 0.249 43 A C 0.157 177.604 177.584 -0.229 0.000 1.084 43 A CA -0.532 51.438 52.037 -0.111 0.000 0.781 43 A CB 0.153 19.082 19.000 -0.119 0.000 1.019 43 A HN 0.536 nan 8.150 nan 0.000 0.490 44 K N 2.716 122.872 120.400 -0.406 0.000 2.203 44 K HA 0.415 4.735 4.320 0.001 0.000 0.251 44 K C -2.070 174.245 176.600 -0.475 0.000 0.944 44 K CA -2.110 53.755 56.287 -0.704 0.000 0.829 44 K CB 1.717 33.202 32.500 -1.692 0.000 1.125 44 K HN 0.469 nan 8.250 nan 0.000 0.430 45 P HA -0.014 nan 4.420 nan 0.000 0.236 45 P C -0.589 176.567 177.300 -0.240 0.000 1.177 45 P CA 0.493 63.461 63.100 -0.220 0.000 0.773 45 P CB 0.683 32.473 31.700 0.150 0.000 0.878 46 N N 0.322 118.787 118.700 -0.392 0.000 2.235 46 N HA 0.192 4.932 4.740 0.001 0.000 0.293 46 N C -1.442 173.786 175.510 -0.470 0.000 1.083 46 N CA -0.230 52.463 53.050 -0.594 0.000 0.801 46 N CB 2.159 39.761 38.487 -1.476 0.000 1.559 46 N HN -0.100 nan 8.380 nan 0.000 0.472 47 D N 0.494 120.691 120.400 -0.338 0.000 2.473 47 D HA 0.234 4.874 4.640 0.001 0.000 0.253 47 D C 0.285 176.465 176.300 -0.201 0.000 1.233 47 D CA -0.266 53.580 54.000 -0.257 0.000 0.908 47 D CB 1.315 41.927 40.800 -0.314 0.000 1.170 47 D HN 0.271 nan 8.370 nan 0.000 0.558 48 S N 2.759 118.404 115.700 -0.091 0.000 2.400 48 S HA -0.161 4.309 4.470 0.001 0.000 0.232 48 S C 1.820 176.298 174.600 -0.203 0.000 1.025 48 S CA 1.053 59.227 58.200 -0.044 0.000 0.993 48 S CB 0.192 63.385 63.200 -0.012 0.000 0.808 48 S HN 0.532 nan 8.310 nan 0.000 0.478 49 R N 1.274 121.543 120.500 -0.384 0.000 2.070 49 R HA -0.032 4.309 4.340 0.001 0.000 0.233 49 R C 2.676 178.607 176.300 -0.615 0.000 1.137 49 R CA 1.402 57.080 56.100 -0.702 0.000 0.945 49 R CB -0.650 28.831 30.300 -1.365 0.000 0.845 49 R HN 0.393 nan 8.270 nan 0.000 0.430 50 A N 1.532 124.096 122.820 -0.426 0.000 1.865 50 A HA -0.153 4.168 4.320 0.001 0.000 0.217 50 A C 2.273 179.867 177.584 0.017 0.000 1.191 50 A CA 1.342 53.333 52.037 -0.077 0.000 0.623 50 A CB -0.726 18.032 19.000 -0.403 0.000 0.826 50 A HN 0.179 nan 8.150 nan 0.000 0.444 51 L N -1.003 120.195 121.223 -0.043 0.000 2.012 51 L HA -0.270 4.071 4.340 0.001 0.000 0.210 51 L C 2.915 179.761 176.870 -0.040 0.000 1.073 51 L CA 1.802 56.656 54.840 0.023 0.000 0.748 51 L CB -0.717 41.361 42.059 0.031 0.000 0.891 51 L HN 0.499 nan 8.230 nan 0.000 0.431 52 Q N -0.528 119.162 119.800 -0.183 0.000 2.167 52 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 52 Q C 2.196 177.756 176.000 -0.734 0.000 0.970 52 Q CA 0.995 56.600 55.803 -0.330 0.000 0.855 52 Q CB -0.125 28.458 28.738 -0.258 0.000 0.911 52 Q HN 0.336 nan 8.270 nan 0.000 0.438 53 L N 0.280 121.014 121.223 -0.815 0.000 2.017 53 L HA -0.175 4.165 4.340 0.001 0.000 0.208 53 L C 2.043 178.731 176.870 -0.303 0.000 1.073 53 L CA 1.733 56.085 54.840 -0.814 0.000 0.745 53 L CB -0.493 41.332 42.059 -0.391 0.000 0.894 53 L HN 0.194 nan 8.230 nan 0.000 0.432 54 M N -0.842 118.775 119.600 0.029 0.000 2.073 54 M HA -0.222 4.259 4.480 0.001 0.000 0.258 54 M C 2.227 178.558 176.300 0.051 0.000 1.070 54 M CA 2.329 57.800 55.300 0.286 0.000 1.103 54 M CB -1.741 31.186 32.600 0.545 0.000 1.321 54 M HN 0.305 nan 8.290 nan 0.000 0.405 55 T N 0.286 114.881 114.554 0.068 0.000 2.720 55 T HA -0.167 4.184 4.350 0.001 0.000 0.268 55 T C 1.819 176.370 174.700 -0.247 0.000 1.037 55 T CA 1.770 63.839 62.100 -0.051 0.000 1.144 55 T CB -0.217 68.680 68.868 0.049 0.000 0.864 55 T HN 0.167 nan 8.240 nan 0.000 0.444 56 K N 1.004 121.233 120.400 -0.285 0.000 2.063 56 K HA -0.053 4.268 4.320 0.001 0.000 0.208 56 K C 2.267 178.678 176.600 -0.315 0.000 1.048 56 K CA 1.411 57.520 56.287 -0.298 0.000 0.928 56 K CB -1.074 31.241 32.500 -0.309 0.000 0.713 56 K HN 0.392 nan 8.250 nan 0.000 0.442 57 C N -0.017 119.054 119.300 -0.383 0.000 2.432 57 C HA 0.026 4.486 4.460 0.001 0.000 0.277 57 C C 2.741 177.463 174.990 -0.447 0.000 1.249 57 C CA 0.822 59.495 59.018 -0.575 0.000 1.725 57 C CB -1.262 25.676 27.740 -1.337 0.000 2.028 57 C HN 0.632 nan 8.230 nan 0.000 0.477 58 A N 0.059 122.656 122.820 -0.371 0.000 1.908 58 A HA -0.265 4.056 4.320 0.001 0.000 0.218 58 A C 2.077 179.621 177.584 -0.066 0.000 1.181 58 A CA 1.768 53.743 52.037 -0.103 0.000 0.627 58 A CB -0.648 17.754 19.000 -0.997 0.000 0.818 58 A HN 0.770 nan 8.150 nan 0.000 0.445 59 Q N -1.025 118.654 119.800 -0.202 0.000 2.084 59 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 59 Q C 2.158 178.082 176.000 -0.125 0.000 0.978 59 Q CA 1.908 57.597 55.803 -0.190 0.000 0.844 59 Q CB -0.415 28.197 28.738 -0.211 0.000 0.898 59 Q HN 0.681 nan 8.270 nan 0.000 0.426 60 T N 0.497 114.982 114.554 -0.115 0.000 2.821 60 T HA -0.097 4.253 4.350 0.001 0.000 0.267 60 T C 2.020 176.709 174.700 -0.018 0.000 1.046 60 T CA 1.068 63.141 62.100 -0.045 0.000 1.139 60 T CB -0.156 68.711 68.868 -0.001 0.000 0.871 60 T HN 0.044 nan 8.240 nan 0.000 0.454 61 V N 1.504 121.393 119.914 -0.042 0.000 2.343 61 V HA -0.161 3.960 4.120 0.001 0.000 0.247 61 V C 2.448 178.520 176.094 -0.037 0.000 1.051 61 V CA 1.635 63.889 62.300 -0.076 0.000 1.036 61 V CB -0.545 31.098 31.823 -0.300 0.000 0.654 61 V HN 0.500 nan 8.190 nan 0.000 0.451 62 M N -0.749 118.857 119.600 0.009 0.000 2.229 62 M HA -0.162 4.318 4.480 0.001 0.000 0.264 62 M C 2.116 178.551 176.300 0.224 0.000 1.063 62 M CA 1.718 57.064 55.300 0.078 0.000 1.114 62 M CB -0.367 32.191 32.600 -0.071 0.000 1.387 62 M HN 0.401 nan 8.290 nan 0.000 0.420 63 E N -0.265 120.024 120.200 0.149 0.000 2.112 63 E HA -0.116 4.234 4.350 0.001 0.000 0.190 63 E C 1.867 178.550 176.600 0.138 0.000 0.979 63 E CA 0.631 57.166 56.400 0.225 0.000 0.814 63 E CB 0.115 29.895 29.700 0.134 0.000 0.762 63 E HN 0.396 nan 8.360 nan 0.000 0.460 64 E N 0.329 120.581 120.200 0.088 0.000 2.190 64 E HA 0.065 4.415 4.350 0.001 0.000 0.191 64 E C 1.276 177.925 176.600 0.082 0.000 0.978 64 E CA 0.349 56.797 56.400 0.080 0.000 0.839 64 E CB 0.300 30.045 29.700 0.075 0.000 0.787 64 E HN 0.208 nan 8.360 nan 0.000 0.473 65 L N 0.361 121.609 121.223 0.042 0.000 2.770 65 L HA 0.330 4.670 4.340 0.001 0.000 0.229 65 L C 0.522 177.253 176.870 -0.231 0.000 1.173 65 L CA -0.538 54.259 54.840 -0.071 0.000 0.871 65 L CB 0.413 42.416 42.059 -0.094 0.000 1.682 65 L HN -0.164 nan 8.230 nan 0.000 0.523 66 E N -0.879 118.941 120.200 -0.634 0.000 2.393 66 E HA 0.201 4.552 4.350 0.001 0.000 0.273 66 E C -1.305 175.102 176.600 -0.322 0.000 0.918 66 E CA -0.670 55.444 56.400 -0.476 0.000 0.773 66 E CB 1.889 31.272 29.700 -0.528 0.000 1.275 66 E HN 0.500 nan 8.360 nan 0.000 0.451 67 D N 0.255 120.579 120.400 -0.128 0.000 3.076 67 D HA -0.180 4.461 4.640 0.001 0.000 0.218 67 D C -0.350 175.990 176.300 0.066 0.000 1.156 67 D CA 0.963 54.986 54.000 0.037 0.000 0.921 67 D CB -1.219 39.684 40.800 0.172 0.000 1.113 67 D HN 0.387 nan 8.370 nan 0.000 0.418 68 I N 1.190 121.726 120.570 -0.056 0.000 2.352 68 I HA 0.073 4.244 4.170 0.001 0.000 0.290 68 I C 1.895 178.162 176.117 0.249 0.000 1.036 68 I CA -0.391 60.828 61.300 -0.135 0.000 1.336 68 I CB 1.443 39.291 38.000 -0.254 0.000 1.407 68 I HN -0.144 nan 8.210 nan 0.000 0.497 69 V N 5.164 125.225 119.914 0.245 0.000 3.565 69 V HA 0.429 4.550 4.120 0.001 0.000 0.260 69 V C 0.487 176.737 176.094 0.259 0.000 1.231 69 V CA 0.263 62.776 62.300 0.355 0.000 1.100 69 V CB 0.309 32.340 31.823 0.347 0.000 0.807 69 V HN 0.662 nan 8.190 nan 0.000 0.454 70 I N 0.090 120.755 120.570 0.159 0.000 2.785 70 I HA 0.722 4.893 4.170 0.001 0.000 0.293 70 I C -1.447 174.701 176.117 0.051 0.000 1.446 70 I CA -0.374 60.978 61.300 0.087 0.000 1.028 70 I CB 1.947 40.030 38.000 0.137 0.000 1.349 70 I HN 0.201 nan 8.210 nan 0.000 0.438 71 A N 5.243 128.062 122.820 -0.002 0.000 2.435 71 A HA 0.795 5.115 4.320 0.001 0.000 0.304 71 A C -2.286 175.327 177.584 0.049 0.000 1.064 71 A CA -0.368 51.637 52.037 -0.055 0.000 0.727 71 A CB 1.576 20.471 19.000 -0.175 0.000 1.284 71 A HN 0.704 nan 8.150 nan 0.000 0.415 72 Y N 0.832 121.042 120.300 -0.149 0.000 2.354 72 Y HA 0.611 5.162 4.550 0.001 0.000 0.330 72 Y C 0.026 175.533 175.900 -0.655 0.000 1.011 72 Y CA -0.333 57.593 58.100 -0.291 0.000 1.099 72 Y CB 1.746 40.059 38.460 -0.245 0.000 1.179 72 Y HN 1.017 nan 8.280 nan 0.000 0.442 73 G N 4.147 111.826 108.800 -1.869 0.000 2.563 73 G HA2 0.647 4.608 3.960 0.001 0.000 0.302 73 G HA3 0.647 4.608 3.960 0.001 0.000 0.302 73 G C -1.996 172.101 174.900 -1.339 0.000 1.301 73 G CA -0.972 42.871 45.100 -2.094 0.000 0.965 73 G HN 0.763 nan 8.290 nan 0.000 0.480 74 Q N -0.333 118.985 119.800 -0.804 0.000 2.594 74 Q HA 0.664 5.005 4.340 0.001 0.000 0.278 74 Q C 0.174 176.052 176.000 -0.202 0.000 0.961 74 Q CA -0.031 55.525 55.803 -0.412 0.000 0.844 74 Q CB 1.127 29.663 28.738 -0.336 0.000 1.475 74 Q HN 1.399 nan 8.270 nan 0.000 0.389 75 S N 0.541 116.200 115.700 -0.068 0.000 4.110 75 S HA -0.259 4.212 4.470 0.001 0.000 0.573 75 S C -0.010 174.646 174.600 0.093 0.000 1.936 75 S CA 1.868 60.088 58.200 0.033 0.000 4.227 75 S CB -1.223 61.992 63.200 0.025 0.000 0.327 75 S HN 0.956 nan 8.310 nan 0.000 0.532 76 D N 2.990 123.444 120.400 0.089 0.000 2.491 76 D HA 0.274 4.914 4.640 0.001 0.000 0.228 76 D C 0.551 176.829 176.300 -0.038 0.000 1.183 76 D CA 0.437 54.480 54.000 0.072 0.000 0.827 76 D CB -0.116 40.712 40.800 0.047 0.000 0.989 76 D HN 0.692 nan 8.370 nan 0.000 0.494 77 E N -0.605 119.560 120.200 -0.059 0.000 2.359 77 E HA 0.556 4.907 4.350 0.001 0.000 0.266 77 E C -1.377 175.121 176.600 -0.169 0.000 0.920 77 E CA -0.918 55.421 56.400 -0.102 0.000 0.788 77 E CB 2.090 31.716 29.700 -0.123 0.000 1.279 77 E HN -0.187 nan 8.360 nan 0.000 0.438 78 Y N -0.084 120.095 120.300 -0.202 0.000 2.436 78 Y HA 0.344 4.895 4.550 0.001 0.000 0.327 78 Y C -1.285 174.428 175.900 -0.313 0.000 1.138 78 Y CA -0.486 57.428 58.100 -0.311 0.000 1.042 78 Y CB 2.854 41.151 38.460 -0.270 0.000 1.302 78 Y HN 0.638 nan 8.280 nan 0.000 0.439 79 S N 4.277 119.871 115.700 -0.178 0.000 2.482 79 S HA 0.725 5.195 4.470 0.001 0.000 0.303 79 S C -1.490 172.947 174.600 -0.272 0.000 1.091 79 S CA -0.556 57.636 58.200 -0.014 0.000 1.057 79 S CB 0.732 64.093 63.200 0.268 0.000 1.031 79 S HN 0.377 nan 8.310 nan 0.000 0.485 80 F N 1.380 121.454 119.950 0.207 0.000 2.493 80 F HA 0.490 5.017 4.527 0.001 0.000 0.329 80 F C -0.233 175.622 175.800 0.091 0.000 1.126 80 F CA -0.929 57.128 58.000 0.096 0.000 0.937 80 F CB 1.410 40.426 39.000 0.026 0.000 1.146 80 F HN 0.170 nan 8.300 nan 0.000 0.442 81 V N 4.329 124.346 119.914 0.171 0.000 2.370 81 V HA 0.330 4.450 4.120 0.001 0.000 0.279 81 V C -0.396 175.792 176.094 0.157 0.000 1.029 81 V CA -0.828 61.608 62.300 0.226 0.000 0.870 81 V CB 0.771 32.715 31.823 0.202 0.000 0.984 81 V HN 0.486 nan 8.190 nan 0.000 0.451 82 F N 4.075 124.185 119.950 0.267 0.000 2.404 82 F HA 0.431 4.958 4.527 0.001 0.000 0.339 82 F C 0.961 176.955 175.800 0.323 0.000 1.105 82 F CA -0.814 57.328 58.000 0.237 0.000 1.087 82 F CB 1.247 40.303 39.000 0.094 0.000 1.143 82 F HN 0.486 nan 8.300 nan 0.000 0.491 83 K N 3.364 124.022 120.400 0.430 0.000 2.469 83 K HA 0.061 4.382 4.320 0.001 0.000 0.274 83 K C 0.743 177.376 176.600 0.054 0.000 0.983 83 K CA -0.346 56.114 56.287 0.289 0.000 0.974 83 K CB 0.608 33.232 32.500 0.207 0.000 0.913 83 K HN 0.817 nan 8.250 nan 0.000 0.493 84 R N 1.793 122.076 120.500 -0.362 0.000 2.280 84 R HA -0.112 4.228 4.340 0.001 0.000 0.207 84 R C 1.161 177.397 176.300 -0.106 0.000 1.043 84 R CA 1.401 57.299 56.100 -0.337 0.000 1.006 84 R CB -0.389 29.485 30.300 -0.710 0.000 0.885 84 R HN 0.777 nan 8.270 nan 0.000 0.467 85 K N 0.802 121.183 120.400 -0.032 0.000 2.404 85 K HA 0.070 4.391 4.320 0.001 0.000 0.194 85 K C 0.333 176.979 176.600 0.077 0.000 1.023 85 K CA 0.122 56.441 56.287 0.053 0.000 1.094 85 K CB 0.341 32.877 32.500 0.059 0.000 0.841 85 K HN -0.120 nan 8.250 nan 0.000 0.523 86 T N 1.107 115.733 114.554 0.120 0.000 2.937 86 T HA -0.000 4.350 4.350 0.001 0.000 0.316 86 T C 0.272 175.083 174.700 0.186 0.000 1.079 86 T CA 0.069 62.288 62.100 0.198 0.000 1.131 86 T CB 0.283 69.361 68.868 0.351 0.000 1.000 86 T HN 0.313 nan 8.240 nan 0.000 0.549 87 N N 2.324 121.130 118.700 0.177 0.000 2.232 87 N HA 0.041 4.781 4.740 0.001 0.000 0.240 87 N C 0.727 176.303 175.510 0.111 0.000 1.307 87 N CA -0.287 52.831 53.050 0.114 0.000 0.859 87 N CB 0.082 38.599 38.487 0.050 0.000 1.260 87 N HN 0.763 nan 8.380 nan 0.000 0.501 88 W N 1.118 122.389 121.300 -0.049 0.000 2.262 88 W HA -0.178 4.483 4.660 0.001 0.000 0.331 88 W C 0.118 176.392 176.519 -0.408 0.000 1.315 88 W CA 1.710 58.946 57.345 -0.180 0.000 1.302 88 W CB -0.356 29.070 29.460 -0.058 0.000 1.128 88 W HN 0.069 nan 8.180 nan 0.000 0.482 89 F N 0.953 120.712 119.950 -0.318 0.000 2.677 89 F HA 0.260 4.788 4.527 0.001 0.000 0.388 89 F C 0.536 176.165 175.800 -0.285 0.000 1.400 89 F CA -0.753 56.963 58.000 -0.472 0.000 1.162 89 F CB -0.108 38.440 39.000 -0.754 0.000 1.135 89 F HN -0.324 nan 8.300 nan 0.000 0.516 90 K N 0.326 120.701 120.400 -0.043 0.000 3.209 90 K HA -0.281 4.039 4.320 0.001 0.000 0.289 90 K C 0.513 177.118 176.600 0.009 0.000 1.191 90 K CA 0.876 57.155 56.287 -0.015 0.000 0.851 90 K CB -1.559 30.931 32.500 -0.016 0.000 1.242 90 K HN 0.718 nan 8.250 nan 0.000 0.480 91 R N -0.904 119.608 120.500 0.020 0.000 3.651 91 R HA -0.206 4.135 4.340 0.001 0.000 0.292 91 R C -0.378 176.001 176.300 0.132 0.000 1.161 91 R CA 1.218 57.414 56.100 0.161 0.000 0.787 91 R CB -1.459 28.957 30.300 0.194 0.000 1.249 91 R HN 0.340 nan 8.270 nan 0.000 0.476 92 R N 0.284 120.748 120.500 -0.061 0.000 2.316 92 R HA 0.236 4.577 4.340 0.001 0.000 0.314 92 R C 1.559 177.860 176.300 0.002 0.000 1.069 92 R CA 0.386 56.460 56.100 -0.045 0.000 0.959 92 R CB 0.721 30.953 30.300 -0.113 0.000 0.987 92 R HN 0.277 nan 8.270 nan 0.000 0.446 93 A N 2.846 125.739 122.820 0.122 0.000 1.892 93 A HA -0.273 4.047 4.320 0.001 0.000 0.218 93 A C 2.205 179.847 177.584 0.097 0.000 1.188 93 A CA 2.303 54.454 52.037 0.190 0.000 0.631 93 A CB -0.608 18.449 19.000 0.095 0.000 0.822 93 A HN 0.854 nan 8.150 nan 0.000 0.447 94 S N -0.366 115.323 115.700 -0.018 0.000 2.383 94 S HA -0.216 4.255 4.470 0.001 0.000 0.229 94 S C 1.867 176.368 174.600 -0.166 0.000 1.030 94 S CA 1.525 59.677 58.200 -0.080 0.000 1.002 94 S CB -0.293 62.839 63.200 -0.113 0.000 0.829 94 S HN 0.451 nan 8.310 nan 0.000 0.467 95 K N 1.043 121.270 120.400 -0.288 0.000 2.057 95 K HA 0.119 4.440 4.320 0.001 0.000 0.206 95 K C 1.718 178.205 176.600 -0.189 0.000 1.050 95 K CA 1.018 57.010 56.287 -0.491 0.000 0.935 95 K CB -1.063 30.883 32.500 -0.925 0.000 0.715 95 K HN 0.478 nan 8.250 nan 0.000 0.439 96 F N 1.153 121.086 119.950 -0.028 0.000 2.069 96 F HA -0.112 4.416 4.527 0.001 0.000 0.298 96 F C 2.602 178.464 175.800 0.103 0.000 1.113 96 F CA 1.265 59.294 58.000 0.049 0.000 1.214 96 F CB -0.675 38.229 39.000 -0.159 0.000 0.978 96 F HN -0.048 nan 8.300 nan 0.000 0.474 97 M N -0.170 119.571 119.600 0.235 0.000 2.082 97 M HA -0.260 4.220 4.480 0.001 0.000 0.258 97 M C 2.428 178.771 176.300 0.071 0.000 1.071 97 M CA 2.761 58.142 55.300 0.136 0.000 1.103 97 M CB -0.680 31.963 32.600 0.072 0.000 1.307 97 M HN 0.370 nan 8.290 nan 0.000 0.409 98 T N -3.260 111.272 114.554 -0.036 0.000 2.821 98 T HA -0.162 4.189 4.350 0.001 0.000 0.267 98 T C 1.411 176.051 174.700 -0.100 0.000 1.046 98 T CA 1.665 63.696 62.100 -0.115 0.000 1.139 98 T CB -0.878 67.840 68.868 -0.251 0.000 0.871 98 T HN 0.497 nan 8.240 nan 0.000 0.454 99 H N 0.198 119.295 119.070 0.044 0.000 2.389 99 H HA 0.123 4.680 4.556 0.001 0.000 0.299 99 H C 2.403 177.828 175.328 0.163 0.000 1.081 99 H CA 1.300 57.429 56.048 0.135 0.000 1.345 99 H CB -0.123 29.807 29.762 0.281 0.000 1.393 99 H HN 0.164 nan 8.280 nan 0.000 0.520 100 V N 0.467 120.544 119.914 0.272 0.000 2.270 100 V HA -0.241 3.880 4.120 0.001 0.000 0.245 100 V C 2.549 178.662 176.094 0.032 0.000 1.043 100 V CA 1.629 63.984 62.300 0.091 0.000 1.014 100 V CB -0.830 31.033 31.823 0.066 0.000 0.645 100 V HN 0.571 nan 8.190 nan 0.000 0.447 101 A N 0.684 123.532 122.820 0.046 0.000 1.883 101 A HA -0.240 4.080 4.320 0.001 0.000 0.217 101 A C 2.562 180.194 177.584 0.081 0.000 1.186 101 A CA 2.664 54.719 52.037 0.031 0.000 0.624 101 A CB -0.863 18.165 19.000 0.047 0.000 0.822 101 A HN 0.689 nan 8.150 nan 0.000 0.444 102 S N -0.839 114.909 115.700 0.080 0.000 2.345 102 S HA -0.244 4.227 4.470 0.001 0.000 0.220 102 S C 2.043 176.712 174.600 0.116 0.000 1.031 102 S CA 1.558 59.814 58.200 0.094 0.000 0.996 102 S CB -0.570 62.663 63.200 0.055 0.000 0.882 102 S HN 0.478 nan 8.310 nan 0.000 0.445 103 Q N 0.640 120.513 119.800 0.121 0.000 2.181 103 Q HA -0.002 4.339 4.340 0.001 0.000 0.205 103 Q C 1.684 177.736 176.000 0.087 0.000 0.980 103 Q CA 1.576 57.440 55.803 0.102 0.000 0.862 103 Q CB -0.789 28.014 28.738 0.108 0.000 0.905 103 Q HN 0.672 nan 8.270 nan 0.000 0.429 104 F N -0.351 119.554 119.950 -0.075 0.000 2.128 104 F HA -0.010 4.518 4.527 0.001 0.000 0.295 104 F C 1.968 177.718 175.800 -0.083 0.000 1.100 104 F CA 1.284 59.202 58.000 -0.137 0.000 1.260 104 F CB -0.423 38.393 39.000 -0.306 0.000 1.009 104 F HN 0.151 nan 8.300 nan 0.000 0.476 105 A N -0.155 122.782 122.820 0.196 0.000 1.902 105 A HA -0.201 4.120 4.320 0.001 0.000 0.217 105 A C 2.325 180.082 177.584 0.289 0.000 1.181 105 A CA 2.112 54.331 52.037 0.305 0.000 0.623 105 A CB -1.388 17.824 19.000 0.352 0.000 0.818 105 A HN 0.508 nan 8.150 nan 0.000 0.443 106 S N -0.404 115.409 115.700 0.188 0.000 2.368 106 S HA -0.132 4.339 4.470 0.001 0.000 0.225 106 S C 2.030 176.730 174.600 0.168 0.000 1.030 106 S CA 1.664 59.960 58.200 0.159 0.000 0.999 106 S CB -0.746 62.507 63.200 0.088 0.000 0.844 106 S HN 0.421 nan 8.310 nan 0.000 0.459 107 S N 0.614 116.385 115.700 0.120 0.000 2.382 107 S HA -0.029 4.441 4.470 0.001 0.000 0.228 107 S C 1.479 176.251 174.600 0.287 0.000 1.027 107 S CA 1.145 59.441 58.200 0.160 0.000 0.991 107 S CB -0.656 62.608 63.200 0.107 0.000 0.823 107 S HN 0.653 nan 8.310 nan 0.000 0.469 108 Y N 2.015 122.395 120.300 0.133 0.000 2.165 108 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 108 Y C 2.211 178.348 175.900 0.394 0.000 1.155 108 Y CA 1.309 59.568 58.100 0.266 0.000 1.164 108 Y CB -0.284 38.395 38.460 0.365 0.000 0.978 108 Y HN 0.039 nan 8.280 nan 0.000 0.513 109 V N -0.743 119.441 119.914 0.450 0.000 2.407 109 V HA -0.237 3.883 4.120 0.001 0.000 0.245 109 V C 2.037 178.293 176.094 0.269 0.000 1.041 109 V CA 1.755 64.249 62.300 0.323 0.000 1.040 109 V CB -0.887 31.078 31.823 0.238 0.000 0.671 109 V HN 0.447 nan 8.190 nan 0.000 0.455 110 F N 0.246 120.220 119.950 0.040 0.000 2.095 110 F HA -0.228 4.299 4.527 0.001 0.000 0.298 110 F C 1.948 177.640 175.800 -0.180 0.000 1.104 110 F CA 1.865 59.772 58.000 -0.155 0.000 1.232 110 F CB -0.115 38.644 39.000 -0.401 0.000 0.987 110 F HN 0.217 nan 8.300 nan 0.000 0.475 111 Y N -1.140 119.392 120.300 0.386 0.000 2.468 111 Y HA -0.034 4.517 4.550 0.001 0.000 0.268 111 Y C 1.866 177.946 175.900 0.301 0.000 1.177 111 Y CA -0.535 57.742 58.100 0.295 0.000 1.265 111 Y CB -1.094 37.565 38.460 0.333 0.000 1.103 111 Y HN 0.324 nan 8.280 nan 0.000 0.522 112 W N 1.888 123.312 121.300 0.207 0.000 2.304 112 W HA -0.275 4.385 4.660 0.001 0.000 0.315 112 W C 1.370 178.059 176.519 0.283 0.000 1.233 112 W CA 2.040 59.517 57.345 0.219 0.000 1.261 112 W CB -0.313 29.211 29.460 0.105 0.000 1.150 112 W HN 0.100 nan 8.180 nan 0.000 0.494 113 R N 0.052 120.739 120.500 0.311 0.000 2.152 113 R HA -0.152 4.188 4.340 0.001 0.000 0.232 113 R C 1.558 177.833 176.300 -0.042 0.000 1.117 113 R CA 1.595 57.779 56.100 0.141 0.000 0.981 113 R CB -0.494 29.884 30.300 0.130 0.000 0.870 113 R HN 0.090 nan 8.270 nan 0.000 0.451 114 D N -0.809 119.542 120.400 -0.081 0.000 2.310 114 D HA -0.136 4.505 4.640 0.001 0.000 0.212 114 D C 0.823 176.662 176.300 -0.768 0.000 0.965 114 D CA 1.315 55.090 54.000 -0.375 0.000 0.879 114 D CB 0.107 40.665 40.800 -0.404 0.000 0.921 114 D HN 0.356 nan 8.370 nan 0.000 0.510 115 Y N -1.982 118.171 120.300 -0.245 0.000 2.526 115 Y HA 0.242 4.792 4.550 0.001 0.000 0.265 115 Y C 0.532 175.974 175.900 -0.764 0.000 1.092 115 Y CA -0.216 57.591 58.100 -0.488 0.000 1.277 115 Y CB 0.495 38.618 38.460 -0.561 0.000 1.228 115 Y HN -0.215 nan 8.280 nan 0.000 0.507 116 F N 1.658 121.346 119.950 -0.437 0.000 2.532 116 F HA 0.234 4.762 4.527 0.001 0.000 0.313 116 F C 1.270 176.953 175.800 -0.195 0.000 1.301 116 F CA -1.079 56.660 58.000 -0.435 0.000 1.154 116 F CB 0.042 38.489 39.000 -0.922 0.000 1.335 116 F HN 0.097 nan 8.300 nan 0.000 0.542 117 E N -0.866 119.304 120.200 -0.050 0.000 2.171 117 E HA -0.235 4.115 4.350 0.001 0.000 0.197 117 E C 0.438 177.075 176.600 0.062 0.000 0.997 117 E CA 1.965 58.363 56.400 -0.005 0.000 0.810 117 E CB 0.040 29.705 29.700 -0.058 0.000 0.738 117 E HN 0.424 nan 8.360 nan 0.000 0.467 118 D N 0.306 120.754 120.400 0.080 0.000 2.431 118 D HA -0.049 4.592 4.640 0.001 0.000 0.235 118 D C 0.549 176.947 176.300 0.163 0.000 0.980 118 D CA 0.243 54.301 54.000 0.097 0.000 0.912 118 D CB 0.011 40.847 40.800 0.060 0.000 1.056 118 D HN 0.051 nan 8.370 nan 0.000 0.494 119 Q N 2.904 122.848 119.800 0.240 0.000 2.271 119 Q HA 0.109 4.450 4.340 0.001 0.000 0.273 119 Q C -2.491 173.778 176.000 0.449 0.000 1.051 119 Q CA -1.255 54.739 55.803 0.317 0.000 0.901 119 Q CB 1.000 29.995 28.738 0.428 0.000 1.174 119 Q HN 0.005 nan 8.270 nan 0.000 0.385 120 P HA 0.069 nan 4.420 nan 0.000 0.284 120 P C -1.076 176.283 177.300 0.098 0.000 1.253 120 P CA -0.658 62.578 63.100 0.227 0.000 0.800 120 P CB 0.908 32.655 31.700 0.079 0.000 0.961 121 L N 4.227 125.330 121.223 -0.200 0.000 2.385 121 L HA 0.076 4.416 4.340 0.001 0.000 0.281 121 L C 1.195 177.895 176.870 -0.282 0.000 1.106 121 L CA 0.258 54.697 54.840 -0.669 0.000 0.856 121 L CB -0.526 40.831 42.059 -1.169 0.000 1.186 121 L HN 0.322 nan 8.230 nan 0.000 0.453 122 L N 6.038 127.147 121.223 -0.190 0.000 2.240 122 L HA 0.033 4.374 4.340 0.001 0.000 0.211 122 L C -0.338 176.578 176.870 0.076 0.000 1.106 122 L CA 0.315 55.082 54.840 -0.122 0.000 0.793 122 L CB -0.555 41.363 42.059 -0.234 0.000 0.927 122 L HN 0.760 nan 8.230 nan 0.000 0.446 123 Y N -3.475 116.822 120.300 -0.005 0.000 2.620 123 Y HA 0.492 5.042 4.550 0.001 0.000 0.331 123 Y C -3.115 172.825 175.900 0.066 0.000 1.173 123 Y CA -2.869 55.243 58.100 0.021 0.000 1.076 123 Y CB -0.076 38.401 38.460 0.028 0.000 1.336 123 Y HN -0.253 nan 8.280 nan 0.000 0.459 124 P HA 0.193 nan 4.420 nan 0.000 0.271 124 P C -2.545 174.869 177.300 0.190 0.000 1.233 124 P CA -0.561 62.623 63.100 0.140 0.000 0.764 124 P CB 1.105 32.888 31.700 0.139 0.000 0.825 125 P HA 0.322 nan 4.420 nan 0.000 0.278 125 P C 0.001 177.235 177.300 -0.110 0.000 1.258 125 P CA -0.107 62.926 63.100 -0.113 0.000 0.811 125 P CB 1.200 32.506 31.700 -0.655 0.000 1.063 126 G N -0.270 108.413 108.800 -0.195 0.000 2.489 126 G HA2 0.670 4.630 3.960 0.001 0.000 0.327 126 G HA3 0.670 4.630 3.960 0.001 0.000 0.327 126 G C -1.737 172.879 174.900 -0.473 0.000 1.189 126 G CA -0.602 44.413 45.100 -0.142 0.000 0.962 126 G HN 0.339 nan 8.290 nan 0.000 0.486 127 F N -0.320 119.600 119.950 -0.049 0.000 2.565 127 F HA 0.339 4.867 4.527 0.001 0.000 0.313 127 F C -0.131 175.622 175.800 -0.079 0.000 1.091 127 F CA -0.890 57.037 58.000 -0.123 0.000 0.915 127 F CB 2.599 41.508 39.000 -0.152 0.000 1.208 127 F HN 0.267 nan 8.300 nan 0.000 0.453 128 D N 1.237 121.681 120.400 0.074 0.000 2.255 128 D HA 0.546 5.187 4.640 0.001 0.000 0.249 128 D C -0.273 176.067 176.300 0.066 0.000 1.078 128 D CA 0.235 54.265 54.000 0.051 0.000 0.896 128 D CB 1.852 42.663 40.800 0.020 0.000 1.194 128 D HN 0.764 nan 8.370 nan 0.000 0.429 129 G N 1.784 110.621 108.800 0.063 0.000 2.660 129 G HA2 0.689 4.650 3.960 0.001 0.000 0.294 129 G HA3 0.689 4.650 3.960 0.001 0.000 0.294 129 G C -1.183 173.761 174.900 0.072 0.000 1.369 129 G CA -0.854 44.288 45.100 0.069 0.000 0.912 129 G HN 0.614 nan 8.290 nan 0.000 0.479 130 R N -0.907 119.647 120.500 0.090 0.000 2.692 130 R HA 0.733 5.074 4.340 0.001 0.000 0.269 130 R C -2.134 174.216 176.300 0.084 0.000 1.030 130 R CA -0.825 55.322 56.100 0.079 0.000 0.882 130 R CB 1.675 32.023 30.300 0.081 0.000 1.250 130 R HN 0.431 nan 8.270 nan 0.000 0.465 131 V N 1.676 121.619 119.914 0.049 0.000 2.604 131 V HA 0.626 4.746 4.120 0.001 0.000 0.305 131 V C -0.739 175.322 176.094 -0.055 0.000 1.043 131 V CA -0.676 61.635 62.300 0.017 0.000 0.888 131 V CB 1.919 33.758 31.823 0.027 0.000 0.995 131 V HN 0.586 nan 8.190 nan 0.000 0.429 132 V N 4.519 124.354 119.914 -0.132 0.000 2.760 132 V HA 0.524 4.645 4.120 0.001 0.000 0.309 132 V C -0.604 175.222 176.094 -0.447 0.000 1.077 132 V CA -0.716 61.390 62.300 -0.322 0.000 0.910 132 V CB 2.349 33.902 31.823 -0.451 0.000 1.008 132 V HN 0.574 nan 8.190 nan 0.000 0.424 133 V N 4.289 123.923 119.914 -0.467 0.000 2.370 133 V HA 0.471 4.592 4.120 0.001 0.000 0.283 133 V C -1.168 174.659 176.094 -0.446 0.000 1.023 133 V CA -0.626 61.480 62.300 -0.323 0.000 0.857 133 V CB 1.179 32.910 31.823 -0.153 0.000 0.985 133 V HN 0.741 nan 8.190 nan 0.000 0.443 134 Y N 6.694 127.050 120.300 0.094 0.000 2.342 134 Y HA 0.386 4.936 4.550 0.001 0.000 0.338 134 Y C -1.247 174.770 175.900 0.194 0.000 0.965 134 Y CA -2.477 55.698 58.100 0.125 0.000 1.159 134 Y CB 1.720 40.254 38.460 0.123 0.000 1.157 134 Y HN 0.449 nan 8.280 nan 0.000 0.486 135 P HA -0.089 nan 4.420 nan 0.000 0.225 135 P C -0.123 177.300 177.300 0.205 0.000 1.148 135 P CA 0.977 64.179 63.100 0.170 0.000 0.779 135 P CB 0.650 32.415 31.700 0.108 0.000 0.780 136 S N -2.760 113.120 115.700 0.300 0.000 2.625 136 S HA 0.352 4.822 4.470 0.001 0.000 0.271 136 S C 0.702 175.514 174.600 0.353 0.000 1.161 136 S CA -0.787 57.583 58.200 0.283 0.000 0.820 136 S CB 0.713 64.000 63.200 0.145 0.000 1.137 136 S HN -0.283 nan 8.310 nan 0.000 0.470 137 N N 0.726 119.610 118.700 0.307 0.000 2.120 137 N HA -0.096 4.645 4.740 0.001 0.000 0.188 137 N C 1.610 177.039 175.510 -0.135 0.000 1.024 137 N CA 1.713 54.835 53.050 0.120 0.000 0.852 137 N CB -0.660 37.891 38.487 0.107 0.000 1.003 137 N HN 0.727 nan 8.380 nan 0.000 0.424 138 Q N 0.426 120.184 119.800 -0.070 0.000 2.079 138 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 138 Q C 1.905 177.827 176.000 -0.129 0.000 0.974 138 Q CA 2.016 57.745 55.803 -0.123 0.000 0.840 138 Q CB -0.708 27.992 28.738 -0.064 0.000 0.898 138 Q HN 0.570 nan 8.270 nan 0.000 0.430 139 T N -1.176 113.346 114.554 -0.054 0.000 2.788 139 T HA -0.162 4.188 4.350 0.001 0.000 0.268 139 T C 1.735 176.291 174.700 -0.241 0.000 1.044 139 T CA 1.204 63.266 62.100 -0.063 0.000 1.139 139 T CB -0.530 68.404 68.868 0.109 0.000 0.867 139 T HN 0.265 nan 8.240 nan 0.000 0.454 140 L N 1.076 122.144 121.223 -0.257 0.000 2.017 140 L HA 0.071 4.411 4.340 0.001 0.000 0.208 140 L C 2.535 179.183 176.870 -0.370 0.000 1.073 140 L CA 1.783 56.364 54.840 -0.431 0.000 0.745 140 L CB -0.588 41.043 42.059 -0.714 0.000 0.894 140 L HN 0.147 nan 8.230 nan 0.000 0.432 141 K N -0.490 119.651 120.400 -0.431 0.000 2.057 141 K HA -0.174 4.147 4.320 0.001 0.000 0.207 141 K C 1.766 178.231 176.600 -0.225 0.000 1.049 141 K CA 1.651 57.683 56.287 -0.425 0.000 0.931 141 K CB -0.315 31.821 32.500 -0.606 0.000 0.714 141 K HN 0.334 nan 8.250 nan 0.000 0.440 142 D N -0.241 120.042 120.400 -0.194 0.000 2.178 142 D HA -0.170 4.471 4.640 0.001 0.000 0.201 142 D C 1.601 177.851 176.300 -0.082 0.000 0.980 142 D CA 0.865 54.793 54.000 -0.120 0.000 0.842 142 D CB -0.153 40.580 40.800 -0.111 0.000 0.948 142 D HN 0.223 nan 8.370 nan 0.000 0.472 143 Y N 1.125 121.271 120.300 -0.257 0.000 2.163 143 Y HA -0.083 4.467 4.550 0.001 0.000 0.288 143 Y C 1.984 177.872 175.900 -0.019 0.000 1.136 143 Y CA 1.244 59.236 58.100 -0.180 0.000 1.147 143 Y CB -0.386 37.719 38.460 -0.592 0.000 0.987 143 Y HN -0.089 nan 8.280 nan 0.000 0.509 144 L N -0.818 120.250 121.223 -0.259 0.000 2.093 144 L HA -0.206 4.135 4.340 0.001 0.000 0.208 144 L C 2.475 179.121 176.870 -0.373 0.000 1.085 144 L CA 1.465 56.098 54.840 -0.345 0.000 0.755 144 L CB -0.694 41.283 42.059 -0.136 0.000 0.904 144 L HN 0.149 nan 8.230 nan 0.000 0.435 145 S N -1.015 114.565 115.700 -0.201 0.000 2.383 145 S HA -0.204 4.266 4.470 0.001 0.000 0.227 145 S C 1.516 176.060 174.600 -0.094 0.000 1.026 145 S CA 1.043 59.159 58.200 -0.141 0.000 0.981 145 S CB -0.390 62.775 63.200 -0.058 0.000 0.818 145 S HN 0.551 nan 8.310 nan 0.000 0.472 146 W N 3.208 124.345 121.300 -0.273 0.000 2.338 146 W HA -0.092 4.568 4.660 0.001 0.000 0.304 146 W C 1.931 178.310 176.519 -0.233 0.000 1.212 146 W CA 1.093 58.304 57.345 -0.224 0.000 1.264 146 W CB -0.250 29.081 29.460 -0.215 0.000 1.142 146 W HN 0.067 nan 8.180 nan 0.000 0.512 147 R N 0.020 120.254 120.500 -0.443 0.000 2.090 147 R HA -0.114 4.227 4.340 0.001 0.000 0.228 147 R C 2.077 178.253 176.300 -0.206 0.000 1.110 147 R CA 1.754 57.582 56.100 -0.453 0.000 0.973 147 R CB -1.448 28.648 30.300 -0.340 0.000 0.869 147 R HN 0.463 nan 8.270 nan 0.000 0.440 148 Q N 0.341 119.950 119.800 -0.318 0.000 2.079 148 Q HA -0.021 4.319 4.340 0.001 0.000 0.200 148 Q C 1.862 177.828 176.000 -0.057 0.000 0.974 148 Q CA 1.544 57.225 55.803 -0.204 0.000 0.840 148 Q CB -0.040 28.460 28.738 -0.397 0.000 0.898 148 Q HN 0.309 nan 8.270 nan 0.000 0.430 149 A N 0.600 123.367 122.820 -0.089 0.000 1.933 149 A HA -0.237 4.083 4.320 0.001 0.000 0.218 149 A C 1.673 179.242 177.584 -0.025 0.000 1.175 149 A CA 1.840 53.858 52.037 -0.031 0.000 0.628 149 A CB -0.787 18.195 19.000 -0.030 0.000 0.814 149 A HN 0.637 nan 8.150 nan 0.000 0.444 150 D N -1.049 119.271 120.400 -0.133 0.000 2.117 150 D HA -0.179 4.462 4.640 0.001 0.000 0.197 150 D C 1.900 178.174 176.300 -0.043 0.000 0.987 150 D CA 1.540 55.446 54.000 -0.158 0.000 0.829 150 D CB -0.364 40.221 40.800 -0.360 0.000 0.961 150 D HN 0.383 nan 8.370 nan 0.000 0.460 151 C N 0.112 119.411 119.300 -0.001 0.000 2.413 151 C HA -0.160 4.300 4.460 0.001 0.000 0.276 151 C C 2.607 177.671 174.990 0.123 0.000 1.236 151 C CA 1.293 60.344 59.018 0.056 0.000 1.735 151 C CB -1.503 26.296 27.740 0.099 0.000 2.031 151 C HN 0.479 nan 8.230 nan 0.000 0.474 152 H N 0.745 119.847 119.070 0.053 0.000 2.290 152 H HA -0.086 4.471 4.556 0.001 0.000 0.298 152 H C 2.087 177.456 175.328 0.068 0.000 1.087 152 H CA 2.535 58.639 56.048 0.093 0.000 1.291 152 H CB -0.708 29.094 29.762 0.067 0.000 1.369 152 H HN 0.559 nan 8.280 nan 0.000 0.492 153 I N 0.830 121.575 120.570 0.292 0.000 2.163 153 I HA -0.320 3.850 4.170 0.001 0.000 0.243 153 I C 2.296 178.501 176.117 0.148 0.000 1.085 153 I CA 1.387 62.797 61.300 0.182 0.000 1.347 153 I CB -0.335 37.699 38.000 0.058 0.000 1.044 153 I HN 0.262 nan 8.210 nan 0.000 0.408 154 N N 0.746 119.509 118.700 0.105 0.000 2.171 154 N HA -0.170 4.571 4.740 0.001 0.000 0.184 154 N C 1.681 177.294 175.510 0.173 0.000 1.021 154 N CA 1.261 54.376 53.050 0.107 0.000 0.854 154 N CB -0.655 37.863 38.487 0.051 0.000 0.994 154 N HN 0.324 nan 8.380 nan 0.000 0.426 155 N N 0.922 119.718 118.700 0.160 0.000 2.166 155 N HA -0.089 4.652 4.740 0.001 0.000 0.186 155 N C 1.633 177.285 175.510 0.235 0.000 1.019 155 N CA 0.471 53.638 53.050 0.196 0.000 0.856 155 N CB -0.238 38.367 38.487 0.197 0.000 0.993 155 N HN 0.084 nan 8.380 nan 0.000 0.426 156 L N -0.343 120.950 121.223 0.116 0.000 1.994 156 L HA -0.094 4.247 4.340 0.001 0.000 0.208 156 L C 2.013 178.902 176.870 0.031 0.000 1.071 156 L CA 1.671 56.431 54.840 -0.133 0.000 0.745 156 L CB -1.247 40.625 42.059 -0.312 0.000 0.892 156 L HN 0.296 nan 8.230 nan 0.000 0.431 157 Y N 0.473 120.777 120.300 0.006 0.000 2.128 157 Y HA -0.295 4.256 4.550 0.001 0.000 0.284 157 Y C 2.403 178.350 175.900 0.077 0.000 1.154 157 Y CA 2.231 60.342 58.100 0.018 0.000 1.149 157 Y CB -0.251 38.195 38.460 -0.022 0.000 0.976 157 Y HN 0.364 nan 8.280 nan 0.000 0.505 158 N N -0.758 118.126 118.700 0.307 0.000 2.244 158 N HA -0.135 4.606 4.740 0.001 0.000 0.183 158 N C 1.730 177.459 175.510 0.364 0.000 1.016 158 N CA 1.760 55.033 53.050 0.371 0.000 0.866 158 N CB -0.686 38.062 38.487 0.436 0.000 0.980 158 N HN 0.386 nan 8.380 nan 0.000 0.430 159 T N 0.788 115.484 114.554 0.237 0.000 2.737 159 T HA -0.072 4.278 4.350 0.001 0.000 0.265 159 T C 2.060 176.790 174.700 0.050 0.000 1.038 159 T CA 0.898 63.109 62.100 0.185 0.000 1.144 159 T CB -0.462 68.549 68.868 0.239 0.000 0.866 159 T HN 0.035 nan 8.240 nan 0.000 0.434 160 V N 0.968 120.871 119.914 -0.019 0.000 2.427 160 V HA -0.064 4.057 4.120 0.001 0.000 0.248 160 V C 1.986 177.965 176.094 -0.190 0.000 1.051 160 V CA 1.505 63.724 62.300 -0.134 0.000 1.048 160 V CB -0.638 31.132 31.823 -0.088 0.000 0.666 160 V HN 0.494 nan 8.190 nan 0.000 0.456 161 F N 0.149 119.873 119.950 -0.376 0.000 2.069 161 F HA -0.217 4.310 4.527 0.001 0.000 0.298 161 F C 1.807 177.348 175.800 -0.431 0.000 1.113 161 F CA 2.381 60.088 58.000 -0.489 0.000 1.214 161 F CB -0.568 38.049 39.000 -0.639 0.000 0.978 161 F HN 0.289 nan 8.300 nan 0.000 0.474 162 W N -0.080 121.180 121.300 -0.066 0.000 2.519 162 W HA 0.059 4.720 4.660 0.001 0.000 0.266 162 W C 2.438 178.804 176.519 -0.254 0.000 1.253 162 W CA 1.014 58.265 57.345 -0.157 0.000 1.274 162 W CB -0.663 28.798 29.460 0.002 0.000 1.114 162 W HN 0.115 nan 8.180 nan 0.000 0.596 163 A N 0.048 122.742 122.820 -0.210 0.000 1.897 163 A HA -0.116 4.205 4.320 0.001 0.000 0.215 163 A C 1.888 179.194 177.584 -0.463 0.000 1.181 163 A CA 1.043 52.754 52.037 -0.543 0.000 0.620 163 A CB -0.889 17.393 19.000 -1.198 0.000 0.821 163 A HN 0.255 nan 8.150 nan 0.000 0.443 164 L N -0.506 120.505 121.223 -0.353 0.000 2.079 164 L HA -0.196 4.144 4.340 0.001 0.000 0.210 164 L C 2.379 179.188 176.870 -0.100 0.000 1.081 164 L CA 1.186 55.994 54.840 -0.053 0.000 0.752 164 L CB -0.450 41.535 42.059 -0.124 0.000 0.896 164 L HN 0.417 nan 8.230 nan 0.000 0.433 165 I N -1.044 119.383 120.570 -0.238 0.000 2.260 165 I HA -0.212 3.958 4.170 0.001 0.000 0.237 165 I C 2.321 178.429 176.117 -0.015 0.000 1.075 165 I CA 0.936 62.132 61.300 -0.174 0.000 1.376 165 I CB -0.291 37.532 38.000 -0.294 0.000 1.107 165 I HN 0.192 nan 8.210 nan 0.000 0.420 166 Q N 0.280 120.108 119.800 0.047 0.000 2.437 166 Q HA -0.163 4.177 4.340 0.001 0.000 0.210 166 Q C 1.566 177.605 176.000 0.065 0.000 0.972 166 Q CA 0.991 56.840 55.803 0.078 0.000 0.903 166 Q CB 0.107 28.909 28.738 0.106 0.000 0.967 166 Q HN 0.615 nan 8.270 nan 0.000 0.486 167 Q N -1.953 117.897 119.800 0.084 0.000 2.384 167 Q HA 0.169 4.510 4.340 0.001 0.000 0.264 167 Q C 1.433 177.549 176.000 0.193 0.000 0.825 167 Q CA 0.146 56.044 55.803 0.159 0.000 0.984 167 Q CB 0.873 29.759 28.738 0.247 0.000 1.183 167 Q HN 0.071 nan 8.270 nan 0.000 0.537 168 S N -0.405 115.425 115.700 0.217 0.000 2.524 168 S HA 0.152 4.623 4.470 0.001 0.000 0.216 168 S C 1.226 175.859 174.600 0.055 0.000 0.987 168 S CA 0.732 59.017 58.200 0.142 0.000 0.909 168 S CB 0.699 64.011 63.200 0.188 0.000 0.781 168 S HN 0.612 nan 8.310 nan 0.000 0.521 169 G N 1.173 109.997 108.800 0.040 0.000 2.162 169 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 169 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 169 G C -0.013 174.880 174.900 -0.012 0.000 0.976 169 G CA 0.016 45.124 45.100 0.013 0.000 0.655 169 G HN 0.350 nan 8.290 nan 0.000 0.533 170 L N 1.604 122.808 121.223 -0.031 0.000 2.473 170 L HA 0.509 4.850 4.340 0.001 0.000 0.268 170 L C 1.657 178.474 176.870 -0.088 0.000 1.215 170 L CA 0.952 55.757 54.840 -0.058 0.000 0.823 170 L CB 0.458 42.470 42.059 -0.079 0.000 1.099 170 L HN 0.449 nan 8.230 nan 0.000 0.483 171 T N -1.091 113.420 114.554 -0.072 0.000 2.913 171 T HA 0.340 4.690 4.350 0.001 0.000 0.287 171 T C -1.909 172.725 174.700 -0.110 0.000 1.008 171 T CA -1.721 60.340 62.100 -0.065 0.000 1.067 171 T CB 1.188 70.042 68.868 -0.023 0.000 0.996 171 T HN 0.405 nan 8.240 nan 0.000 0.513 172 P HA -0.172 nan 4.420 nan 0.000 0.217 172 P C 1.716 179.034 177.300 0.030 0.000 1.158 172 P CA 0.622 63.666 63.100 -0.094 0.000 0.887 172 P CB -0.102 31.622 31.700 0.040 0.000 0.792 173 V N -0.708 119.228 119.914 0.037 0.000 2.515 173 V HA -0.282 3.839 4.120 0.001 0.000 0.250 173 V C 2.159 178.276 176.094 0.039 0.000 1.058 173 V CA 1.937 64.270 62.300 0.055 0.000 1.064 173 V CB -0.893 30.953 31.823 0.039 0.000 0.675 173 V HN 0.143 nan 8.190 nan 0.000 0.461 174 Q N -0.412 119.389 119.800 0.001 0.000 2.083 174 Q HA -0.057 4.284 4.340 0.001 0.000 0.198 174 Q C 2.408 178.400 176.000 -0.013 0.000 0.969 174 Q CA 1.507 57.306 55.803 -0.007 0.000 0.838 174 Q CB -0.365 28.358 28.738 -0.024 0.000 0.900 174 Q HN 0.738 nan 8.270 nan 0.000 0.436 175 A N 1.401 124.179 122.820 -0.071 0.000 1.865 175 A HA -0.312 4.008 4.320 0.001 0.000 0.217 175 A C 2.054 179.684 177.584 0.076 0.000 1.191 175 A CA 1.885 53.852 52.037 -0.117 0.000 0.623 175 A CB -0.787 17.902 19.000 -0.518 0.000 0.826 175 A HN 0.444 nan 8.150 nan 0.000 0.444 176 Q N -0.601 119.329 119.800 0.216 0.000 2.096 176 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 176 Q C 2.023 178.110 176.000 0.145 0.000 0.982 176 Q CA 1.960 57.918 55.803 0.257 0.000 0.850 176 Q CB -0.612 28.268 28.738 0.236 0.000 0.901 176 Q HN 0.553 nan 8.270 nan 0.000 0.422 177 G N 0.668 109.522 108.800 0.092 0.000 2.418 177 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 177 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 177 G C 1.549 176.483 174.900 0.055 0.000 1.158 177 G CA 0.832 45.970 45.100 0.063 0.000 0.771 177 G HN 0.305 nan 8.290 nan 0.000 0.545 178 R N 0.315 120.843 120.500 0.045 0.000 2.115 178 R HA 0.142 4.483 4.340 0.001 0.000 0.230 178 R C 2.287 178.614 176.300 0.044 0.000 1.111 178 R CA 0.995 57.116 56.100 0.035 0.000 0.976 178 R CB -0.550 29.763 30.300 0.020 0.000 0.870 178 R HN 0.404 nan 8.270 nan 0.000 0.445 179 L N 0.307 121.566 121.223 0.059 0.000 2.446 179 L HA 0.116 4.457 4.340 0.001 0.000 0.219 179 L C 0.466 177.408 176.870 0.121 0.000 1.116 179 L CA 0.067 54.948 54.840 0.068 0.000 0.844 179 L CB -0.199 41.863 42.059 0.005 0.000 0.970 179 L HN 0.222 nan 8.230 nan 0.000 0.457 180 Q N 0.288 120.156 119.800 0.113 0.000 2.330 180 Q HA 0.172 4.513 4.340 0.001 0.000 0.279 180 Q C 1.196 177.237 176.000 0.069 0.000 1.024 180 Q CA 0.783 56.643 55.803 0.096 0.000 0.900 180 Q CB 0.607 29.388 28.738 0.072 0.000 1.221 180 Q HN 0.382 nan 8.270 nan 0.000 0.396 181 G N 1.849 110.685 108.800 0.061 0.000 2.205 181 G HA2 -0.327 3.634 3.960 0.001 0.000 0.261 181 G HA3 -0.327 3.634 3.960 0.001 0.000 0.261 181 G C 0.375 175.303 174.900 0.046 0.000 0.980 181 G CA 0.436 45.563 45.100 0.045 0.000 0.632 181 G HN 0.747 nan 8.290 nan 0.000 0.533 182 T N -0.148 114.441 114.554 0.059 0.000 2.899 182 T HA 0.670 5.021 4.350 0.001 0.000 0.295 182 T C 0.735 175.465 174.700 0.050 0.000 1.033 182 T CA -0.410 61.721 62.100 0.052 0.000 1.084 182 T CB 1.819 70.720 68.868 0.054 0.000 0.979 182 T HN 0.518 nan 8.240 nan 0.000 0.532 183 L N 1.563 122.809 121.223 0.037 0.000 2.416 183 L HA 0.580 4.921 4.340 0.001 0.000 0.263 183 L C 2.103 178.988 176.870 0.025 0.000 1.065 183 L CA -1.186 53.671 54.840 0.029 0.000 0.798 183 L CB 0.439 42.510 42.059 0.019 0.000 1.267 183 L HN 0.870 nan 8.230 nan 0.000 0.467 184 A N 0.754 123.583 122.820 0.014 0.000 1.883 184 A HA -0.185 4.136 4.320 0.001 0.000 0.217 184 A C 2.272 179.857 177.584 0.001 0.000 1.186 184 A CA 2.092 54.131 52.037 0.004 0.000 0.624 184 A CB -0.893 18.102 19.000 -0.008 0.000 0.822 184 A HN 0.886 nan 8.150 nan 0.000 0.444 185 A N -0.159 122.666 122.820 0.008 0.000 1.933 185 A HA -0.179 4.142 4.320 0.001 0.000 0.218 185 A C 1.758 179.357 177.584 0.024 0.000 1.175 185 A CA 1.819 53.864 52.037 0.014 0.000 0.628 185 A CB -0.544 18.463 19.000 0.012 0.000 0.814 185 A HN 0.515 nan 8.150 nan 0.000 0.444 186 D N 0.017 120.433 120.400 0.027 0.000 2.097 186 D HA -0.131 4.510 4.640 0.001 0.000 0.195 186 D C 1.882 178.208 176.300 0.045 0.000 0.989 186 D CA 1.428 55.451 54.000 0.037 0.000 0.827 186 D CB -0.315 40.506 40.800 0.035 0.000 0.966 186 D HN 0.487 nan 8.370 nan 0.000 0.456 187 K N 0.574 120.990 120.400 0.027 0.000 2.063 187 K HA -0.106 4.215 4.320 0.001 0.000 0.208 187 K C 1.964 178.585 176.600 0.036 0.000 1.048 187 K CA 0.609 56.905 56.287 0.016 0.000 0.928 187 K CB -0.034 32.449 32.500 -0.028 0.000 0.713 187 K HN 0.065 nan 8.250 nan 0.000 0.442 188 N N 0.896 119.610 118.700 0.024 0.000 2.120 188 N HA -0.170 4.571 4.740 0.001 0.000 0.188 188 N C 1.764 177.359 175.510 0.143 0.000 1.024 188 N CA 1.008 54.098 53.050 0.067 0.000 0.852 188 N CB 0.121 38.633 38.487 0.041 0.000 1.003 188 N HN 0.182 nan 8.380 nan 0.000 0.424 189 E N 1.240 121.512 120.200 0.120 0.000 2.077 189 E HA -0.078 4.272 4.350 0.001 0.000 0.193 189 E C 2.162 178.883 176.600 0.201 0.000 0.989 189 E CA 0.487 56.986 56.400 0.165 0.000 0.800 189 E CB -0.162 29.603 29.700 0.108 0.000 0.746 189 E HN 0.432 nan 8.360 nan 0.000 0.452 190 I N 0.522 121.189 120.570 0.160 0.000 2.226 190 I HA -0.282 3.889 4.170 0.001 0.000 0.245 190 I C 2.505 178.798 176.117 0.293 0.000 1.100 190 I CA 0.714 62.121 61.300 0.178 0.000 1.374 190 I CB -0.258 37.841 38.000 0.165 0.000 1.057 190 I HN 0.079 nan 8.210 nan 0.000 0.413 191 L N -0.396 121.012 121.223 0.308 0.000 2.083 191 L HA -0.237 4.104 4.340 0.001 0.000 0.209 191 L C 2.530 179.620 176.870 0.367 0.000 1.083 191 L CA 1.373 56.443 54.840 0.384 0.000 0.752 191 L CB -0.510 41.712 42.059 0.272 0.000 0.899 191 L HN 0.210 nan 8.230 nan 0.000 0.433 192 F N 0.120 120.165 119.950 0.158 0.000 2.098 192 F HA -0.169 4.358 4.527 0.000 0.000 0.294 192 F C 2.618 178.458 175.800 0.066 0.000 1.107 192 F CA 1.732 59.796 58.000 0.107 0.000 1.234 192 F CB -0.298 38.750 39.000 0.080 0.000 1.002 192 F HN -0.101 nan 8.300 nan 0.000 0.472 193 S N -0.099 115.590 115.700 -0.017 0.000 2.345 193 S HA -0.170 4.301 4.470 0.001 0.000 0.220 193 S C 1.894 176.353 174.600 -0.234 0.000 1.031 193 S CA 1.523 59.621 58.200 -0.170 0.000 0.996 193 S CB -0.407 62.786 63.200 -0.012 0.000 0.882 193 S HN 0.456 nan 8.310 nan 0.000 0.445 194 E N -0.803 119.251 120.200 -0.242 0.000 2.385 194 E HA 0.078 4.428 4.350 0.001 0.000 0.194 194 E C 0.239 176.326 176.600 -0.855 0.000 1.013 194 E CA 0.580 56.633 56.400 -0.578 0.000 0.866 194 E CB 0.190 29.413 29.700 -0.795 0.000 0.832 194 E HN 0.522 nan 8.360 nan 0.000 0.500 195 F N -0.576 119.345 119.950 -0.048 0.000 2.856 195 F HA 0.243 4.770 4.527 0.002 0.000 0.338 195 F C 0.522 176.295 175.800 -0.044 0.000 1.100 195 F CA -0.490 57.492 58.000 -0.030 0.000 1.150 195 F CB 0.404 39.409 39.000 0.008 0.000 1.101 195 F HN -0.206 nan 8.300 nan 0.000 0.548 196 N N 2.198 120.899 118.700 0.001 0.000 2.727 196 N HA -0.180 4.560 4.740 0.001 0.000 0.249 196 N C -0.959 174.601 175.510 0.083 0.000 1.048 196 N CA 0.415 53.423 53.050 -0.071 0.000 0.714 196 N CB -0.659 37.782 38.487 -0.077 0.000 0.959 196 N HN 0.060 nan 8.380 nan 0.000 0.544 197 I N 1.361 122.042 120.570 0.184 0.000 2.378 197 I HA 0.194 4.365 4.170 0.001 0.000 0.291 197 I C 0.522 176.810 176.117 0.285 0.000 0.992 197 I CA -0.599 60.827 61.300 0.210 0.000 1.154 197 I CB 1.495 39.617 38.000 0.203 0.000 1.315 197 I HN 0.079 nan 8.210 nan 0.000 0.448 198 N N 5.703 124.543 118.700 0.233 0.000 2.462 198 N HA 0.010 4.751 4.740 0.001 0.000 0.242 198 N C 0.700 176.305 175.510 0.158 0.000 1.010 198 N CA -0.114 53.069 53.050 0.222 0.000 0.939 198 N CB 0.553 39.135 38.487 0.159 0.000 1.127 198 N HN 0.488 nan 8.380 nan 0.000 0.509 199 Y N 4.928 125.282 120.300 0.089 0.000 2.114 199 Y HA -0.220 4.330 4.550 0.001 0.000 0.282 199 Y C 1.496 177.410 175.900 0.023 0.000 1.165 199 Y CA 1.883 60.014 58.100 0.052 0.000 1.148 199 Y CB -0.032 38.456 38.460 0.047 0.000 0.972 199 Y HN 0.560 nan 8.280 nan 0.000 0.504 200 N N 0.563 119.284 118.700 0.035 0.000 2.513 200 N HA -0.173 4.568 4.740 0.001 0.000 0.187 200 N C 0.731 176.172 175.510 -0.115 0.000 1.056 200 N CA 1.157 54.178 53.050 -0.048 0.000 0.907 200 N CB -0.400 38.114 38.487 0.044 0.000 0.954 200 N HN 0.529 nan 8.380 nan 0.000 0.445 201 N N 0.845 119.485 118.700 -0.101 0.000 2.336 201 N HA -0.001 4.739 4.740 0.001 0.000 0.189 201 N C 0.055 175.482 175.510 -0.139 0.000 1.113 201 N CA 0.185 53.182 53.050 -0.089 0.000 0.858 201 N CB 0.403 38.871 38.487 -0.032 0.000 0.970 201 N HN 0.241 nan 8.380 nan 0.000 0.471 202 E N 0.887 120.950 120.200 -0.229 0.000 2.422 202 E HA 0.027 4.378 4.350 0.001 0.000 0.260 202 E C 0.250 176.705 176.600 -0.242 0.000 1.108 202 E CA -0.327 55.938 56.400 -0.225 0.000 0.943 202 E CB 0.959 30.452 29.700 -0.344 0.000 0.961 202 E HN 0.021 nan 8.360 nan 0.000 0.443 203 L N 3.579 124.631 121.223 -0.285 0.000 2.559 203 L HA -0.048 4.293 4.340 0.001 0.000 0.282 203 L C -1.376 175.265 176.870 -0.382 0.000 1.232 203 L CA -0.223 54.354 54.840 -0.438 0.000 0.885 203 L CB -0.401 41.147 42.059 -0.853 0.000 1.131 203 L HN 0.380 nan 8.230 nan 0.000 0.498 204 P HA -0.202 nan 4.420 nan 0.000 0.215 204 P C 1.848 179.020 177.300 -0.213 0.000 1.153 204 P CA 1.234 64.214 63.100 -0.200 0.000 0.853 204 P CB 0.054 31.681 31.700 -0.122 0.000 0.788 205 M N -1.950 117.359 119.600 -0.484 0.000 2.108 205 M HA -0.227 4.253 4.480 0.001 0.000 0.261 205 M C 1.587 177.854 176.300 -0.055 0.000 1.066 205 M CA 1.998 57.035 55.300 -0.438 0.000 1.107 205 M CB -0.445 31.712 32.600 -0.738 0.000 1.356 205 M HN -0.081 nan 8.290 nan 0.000 0.406 206 Y N 0.064 120.262 120.300 -0.170 0.000 2.314 206 Y HA -0.054 4.497 4.550 0.001 0.000 0.293 206 Y C 2.446 178.297 175.900 -0.082 0.000 1.129 206 Y CA 0.997 59.030 58.100 -0.111 0.000 1.201 206 Y CB -0.941 37.450 38.460 -0.115 0.000 0.999 206 Y HN 0.292 nan 8.280 nan 0.000 0.541 207 R N -0.151 120.365 120.500 0.026 0.000 2.100 207 R HA -0.018 4.322 4.340 0.001 0.000 0.220 207 R C 1.610 177.927 176.300 0.030 0.000 1.091 207 R CA 0.955 57.040 56.100 -0.025 0.000 0.986 207 R CB 0.113 30.325 30.300 -0.147 0.000 0.888 207 R HN 0.098 nan 8.270 nan 0.000 0.444 208 K N -0.710 119.718 120.400 0.047 0.000 2.380 208 K HA 0.239 4.559 4.320 0.001 0.000 0.198 208 K C 0.845 177.544 176.600 0.165 0.000 1.070 208 K CA 0.733 57.075 56.287 0.093 0.000 1.040 208 K CB 1.404 33.943 32.500 0.065 0.000 0.903 208 K HN 0.297 nan 8.250 nan 0.000 0.549 209 G N 1.038 109.904 108.800 0.111 0.000 2.615 209 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 209 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 209 G C -0.806 174.141 174.900 0.077 0.000 1.339 209 G CA -0.361 44.745 45.100 0.010 0.000 0.884 209 G HN 0.057 nan 8.290 nan 0.000 0.559 210 T N -0.128 114.319 114.554 -0.179 0.000 2.881 210 T HA 0.613 4.964 4.350 0.001 0.000 0.290 210 T C -0.247 174.364 174.700 -0.149 0.000 1.000 210 T CA -0.220 61.808 62.100 -0.120 0.000 0.978 210 T CB 2.044 70.882 68.868 -0.051 0.000 0.997 210 T HN 1.064 nan 8.240 nan 0.000 0.443 211 V N 4.125 123.975 119.914 -0.107 0.000 2.513 211 V HA 0.576 4.696 4.120 0.001 0.000 0.299 211 V C -0.499 175.523 176.094 -0.120 0.000 1.035 211 V CA -0.838 61.419 62.300 -0.073 0.000 0.889 211 V CB 1.680 33.366 31.823 -0.228 0.000 0.988 211 V HN 0.711 nan 8.190 nan 0.000 0.440 212 L N 6.182 127.352 121.223 -0.088 0.000 2.356 212 L HA 0.722 5.063 4.340 0.001 0.000 0.277 212 L C -0.615 176.139 176.870 -0.192 0.000 0.996 212 L CA -0.397 54.349 54.840 -0.158 0.000 0.822 212 L CB 1.646 43.608 42.059 -0.162 0.000 1.256 212 L HN 0.680 nan 8.230 nan 0.000 0.413 213 I N -1.992 118.433 120.570 -0.243 0.000 2.994 213 I HA 0.518 4.689 4.170 0.001 0.000 0.306 213 I C -1.437 174.521 176.117 -0.265 0.000 1.195 213 I CA -0.879 60.290 61.300 -0.219 0.000 1.001 213 I CB 1.943 39.846 38.000 -0.161 0.000 1.244 213 I HN 0.425 nan 8.210 nan 0.000 0.437 214 W N 3.095 124.371 121.300 -0.039 0.000 2.266 214 W HA 0.470 5.131 4.660 0.001 0.000 0.317 214 W C 0.198 176.699 176.519 -0.030 0.000 1.310 214 W CA 0.168 57.498 57.345 -0.026 0.000 1.207 214 W CB 0.675 30.130 29.460 -0.008 0.000 1.199 214 W HN 0.426 nan 8.180 nan 0.000 0.544 244 K N 1.014 121.615 120.400 0.335 0.000 2.509 244 K HA 0.650 4.971 4.320 0.001 0.000 0.266 244 K C -3.124 173.435 176.600 -0.069 0.000 0.987 244 K CA -2.366 54.062 56.287 0.235 0.000 0.868 244 K CB 2.703 35.252 32.500 0.080 0.000 1.421 244 K HN 0.456 nan 8.250 nan 0.000 0.444 245 P HA 0.060 nan 4.420 nan 0.000 0.286 245 P C -0.352 176.754 177.300 -0.324 0.000 1.321 245 P CA -0.389 62.318 63.100 -0.654 0.000 0.790 245 P CB 0.699 31.848 31.700 -0.918 0.000 0.897 246 V N 2.377 122.150 119.914 -0.235 0.000 2.612 246 V HA 0.660 4.781 4.120 0.001 0.000 0.301 246 V C -2.675 173.314 176.094 -0.176 0.000 1.046 246 V CA -3.003 59.201 62.300 -0.160 0.000 0.946 246 V CB 1.219 32.980 31.823 -0.103 0.000 1.003 246 V HN 0.252 nan 8.190 nan 0.000 0.459 247 P HA 0.632 nan 4.420 nan 0.000 0.285 247 P C -1.096 176.012 177.300 -0.319 0.000 1.259 247 P CA -0.314 62.649 63.100 -0.229 0.000 0.794 247 P CB 0.957 32.551 31.700 -0.177 0.000 0.940 248 L N 3.066 124.030 121.223 -0.433 0.000 2.422 248 L HA 0.415 4.756 4.340 0.001 0.000 0.264 248 L C -0.146 176.374 176.870 -0.584 0.000 0.984 248 L CA -0.632 53.964 54.840 -0.406 0.000 0.819 248 L CB 2.127 44.087 42.059 -0.165 0.000 1.330 248 L HN 0.460 nan 8.230 nan 0.000 0.410 249 H N 0.481 119.520 119.070 -0.052 0.000 2.474 249 H HA 0.301 4.858 4.556 0.001 0.000 0.250 249 H C -0.165 175.130 175.328 -0.055 0.000 1.307 249 H CA -0.674 55.339 56.048 -0.058 0.000 1.058 249 H CB 0.367 30.085 29.762 -0.074 0.000 1.693 249 H HN 0.634 nan 8.280 nan 0.000 0.552 250 C N -1.638 117.640 119.300 -0.037 0.000 2.423 250 C HA 0.566 5.027 4.460 0.001 0.000 0.378 250 C C 0.537 175.462 174.990 -0.108 0.000 1.244 250 C CA -1.148 57.847 59.018 -0.039 0.000 1.978 250 C CB 1.437 29.177 27.740 0.001 0.000 2.252 250 C HN 0.571 nan 8.230 nan 0.000 0.526 251 D N -0.227 120.130 120.400 -0.072 0.000 2.350 251 D HA 0.435 5.075 4.640 0.001 0.000 0.249 251 D C 0.710 176.888 176.300 -0.204 0.000 1.119 251 D CA -0.384 53.559 54.000 -0.095 0.000 0.886 251 D CB 0.460 41.251 40.800 -0.015 0.000 1.195 251 D HN 0.666 nan 8.370 nan 0.000 0.437 252 I N 0.701 121.104 120.570 -0.278 0.000 4.338 252 I HA 0.222 4.393 4.170 0.001 0.000 0.329 252 I C 0.847 176.995 176.117 0.052 0.000 1.378 252 I CA -0.410 60.674 61.300 -0.361 0.000 1.170 252 I CB 0.093 37.648 38.000 -0.741 0.000 1.206 252 I HN 0.343 nan 8.210 nan 0.000 0.432 253 I N 2.265 122.844 120.570 0.015 0.000 2.333 253 I HA 0.093 4.263 4.170 0.001 0.000 0.246 253 I C 1.934 178.136 176.117 0.141 0.000 1.106 253 I CA 0.846 62.185 61.300 0.066 0.000 1.411 253 I CB -0.460 37.542 38.000 0.004 0.000 1.082 253 I HN 0.351 nan 8.210 nan 0.000 0.420 254 G N 0.328 109.206 108.800 0.129 0.000 2.651 254 G HA2 -0.005 3.956 3.960 0.001 0.000 0.260 254 G HA3 -0.005 3.956 3.960 0.001 0.000 0.260 254 G C 0.206 175.265 174.900 0.266 0.000 1.216 254 G CA -0.226 44.962 45.100 0.147 0.000 0.913 254 G HN 0.139 nan 8.290 nan 0.000 0.535 255 D N 0.036 120.565 120.400 0.214 0.000 2.277 255 D HA -0.028 4.613 4.640 0.001 0.000 0.208 255 D C 2.620 179.055 176.300 0.226 0.000 0.962 255 D CA 0.956 55.116 54.000 0.266 0.000 0.865 255 D CB -0.160 40.731 40.800 0.152 0.000 0.939 255 D HN 0.370 nan 8.370 nan 0.000 0.510 256 A N 1.321 124.227 122.820 0.143 0.000 1.869 256 A HA -0.266 4.055 4.320 0.001 0.000 0.218 256 A C 2.099 179.708 177.584 0.042 0.000 1.203 256 A CA 1.517 53.600 52.037 0.076 0.000 0.638 256 A CB -1.267 17.770 19.000 0.061 0.000 0.831 256 A HN 0.276 nan 8.150 nan 0.000 0.450 257 F N -0.812 119.075 119.950 -0.106 0.000 2.091 257 F HA -0.226 4.302 4.527 0.001 0.000 0.299 257 F C 1.991 177.620 175.800 -0.284 0.000 1.103 257 F CA 2.087 59.938 58.000 -0.248 0.000 1.228 257 F CB -0.497 38.214 39.000 -0.482 0.000 0.984 257 F HN 0.415 nan 8.300 nan 0.000 0.477 258 W N 0.796 122.152 121.300 0.093 0.000 2.388 258 W HA -0.036 4.624 4.660 0.001 0.000 0.294 258 W C 2.396 178.866 176.519 -0.081 0.000 1.212 258 W CA 0.963 58.306 57.345 -0.003 0.000 1.271 258 W CB -0.507 29.009 29.460 0.093 0.000 1.126 258 W HN -0.159 nan 8.180 nan 0.000 0.535 259 K N 0.442 120.901 120.400 0.099 0.000 2.148 259 K HA -0.200 4.120 4.320 0.001 0.000 0.204 259 K C 1.778 178.310 176.600 -0.113 0.000 1.050 259 K CA 1.609 57.907 56.287 0.018 0.000 0.942 259 K CB -0.223 32.288 32.500 0.018 0.000 0.724 259 K HN 0.258 nan 8.250 nan 0.000 0.446 260 E N 0.135 120.173 120.200 -0.270 0.000 2.285 260 E HA -0.110 4.241 4.350 0.001 0.000 0.194 260 E C 0.118 176.277 176.600 -0.735 0.000 0.997 260 E CA 0.638 56.740 56.400 -0.496 0.000 0.845 260 E CB 0.346 29.673 29.700 -0.620 0.000 0.782 260 E HN 0.285 nan 8.360 nan 0.000 0.491 261 H N 0.061 118.929 119.070 -0.337 0.000 2.471 261 H HA 0.161 4.718 4.556 0.001 0.000 0.234 261 H C -1.977 173.286 175.328 -0.107 0.000 1.388 261 H CA -1.592 54.274 56.048 -0.303 0.000 1.198 261 H CB 1.135 30.530 29.762 -0.611 0.000 1.714 261 H HN 0.265 nan 8.280 nan 0.000 0.536 262 P HA -0.160 nan 4.420 nan 0.000 0.225 262 P C 1.406 178.789 177.300 0.140 0.000 1.148 262 P CA 0.920 64.085 63.100 0.108 0.000 0.779 262 P CB 0.470 32.206 31.700 0.060 0.000 0.780 263 E N 0.925 121.198 120.200 0.122 0.000 2.153 263 E HA -0.157 4.194 4.350 0.001 0.000 0.194 263 E C 2.037 178.753 176.600 0.193 0.000 0.988 263 E CA 0.935 57.416 56.400 0.134 0.000 0.811 263 E CB -1.277 28.489 29.700 0.111 0.000 0.746 263 E HN 0.317 nan 8.360 nan 0.000 0.466 264 I N 0.948 121.659 120.570 0.236 0.000 2.113 264 I HA -0.253 3.918 4.170 0.001 0.000 0.238 264 I C 2.670 179.029 176.117 0.402 0.000 1.070 264 I CA 1.198 62.687 61.300 0.315 0.000 1.332 264 I CB -0.266 37.938 38.000 0.340 0.000 1.044 264 I HN 0.027 nan 8.210 nan 0.000 0.402 265 L N -0.038 121.407 121.223 0.370 0.000 2.341 265 L HA -0.076 4.264 4.340 0.001 0.000 0.214 265 L C 1.457 178.532 176.870 0.341 0.000 1.115 265 L CA 0.709 55.779 54.840 0.383 0.000 0.820 265 L CB -0.486 41.687 42.059 0.191 0.000 0.944 265 L HN 0.197 nan 8.230 nan 0.000 0.452 266 D N -0.175 120.371 120.400 0.243 0.000 2.317 266 D HA -0.087 4.554 4.640 0.001 0.000 0.211 266 D C 0.909 177.295 176.300 0.143 0.000 0.966 266 D CA 0.251 54.351 54.000 0.166 0.000 0.876 266 D CB 0.072 40.946 40.800 0.124 0.000 0.927 266 D HN 0.255 nan 8.370 nan 0.000 0.519 267 E N 1.254 121.557 120.200 0.173 0.000 2.508 267 E HA -0.058 4.293 4.350 0.001 0.000 0.266 267 E C -0.468 176.171 176.600 0.065 0.000 1.010 267 E CA -0.245 56.226 56.400 0.119 0.000 0.955 267 E CB 0.477 30.264 29.700 0.145 0.000 0.946 267 E HN 0.041 nan 8.360 nan 0.000 0.454 268 D N 2.041 122.463 120.400 0.036 0.000 2.406 268 D HA 0.100 4.740 4.640 0.001 0.000 0.234 268 D C 0.028 176.316 176.300 -0.020 0.000 1.196 268 D CA 1.225 55.229 54.000 0.007 0.000 0.881 268 D CB 0.524 41.328 40.800 0.007 0.000 1.205 268 D HN 0.549 nan 8.370 nan 0.000 0.453 269 S N 0.000 115.674 115.700 -0.043 0.000 2.498 269 S HA 0.000 4.471 4.470 0.001 0.000 0.327 269 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 269 S CB 0.000 63.230 63.200 0.050 0.000 0.593 269 S HN 0.000 nan 8.310 nan 0.000 0.517