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 2zfl_1_A DATA FIRST_RESID 4 DATA SEQUENCE ASVKVAVRVR PFNSREMSRD SKCIIQMSGS TTTIVNPKQP KETPKSFSFD DATA SEQUENCE YSYWSHTSPE DINYASQKQV YRDIGEEMLQ HAFEGYNVCI FAYGQTGAGK DATA SEQUENCE SYTMMGKQEK DQQGIIPQLC EDLFSRINDT TNDNMSYSVE VSYMEIYCER DATA SEQUENCE VRDLLNPKNX GNLRVREHPL LGPYVEDLSK LAVTSYNDIQ DLMDSGNKPR DATA SEQUENCE TXXXXNMNET SSRSHAVFNI IFTQKRHDAE XNITTEKVSK ISLVDLAGSE DATA SEQUENCE XXXXXXXXXX XXXXXXNINK SLTTLGKVIS ALAXXXXXXX XXXXXXXXXF DATA SEQUENCE IPYRDSVLTW LLRENXXGNS RTAMVAALSP ADINYDETLS TLRYADRAKQ DATA SEQUENCE IRN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.579 177.584 -0.008 0.000 1.274 4 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 4 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 5 S N -0.754 114.950 115.700 0.008 0.000 2.775 5 S HA 0.343 4.805 4.470 -0.014 0.000 0.250 5 S C 0.447 175.073 174.600 0.044 0.000 1.391 5 S CA 0.474 58.691 58.200 0.028 0.000 0.972 5 S CB 0.137 63.353 63.200 0.025 0.000 0.963 5 S HN 2.277 nan 8.310 nan 0.000 0.570 6 V N 0.572 120.520 119.914 0.057 0.000 2.357 6 V HA 0.489 4.601 4.120 -0.014 0.000 0.284 6 V C -0.438 175.692 176.094 0.060 0.000 1.018 6 V CA -0.880 61.462 62.300 0.071 0.000 0.841 6 V CB 0.633 32.514 31.823 0.098 0.000 0.991 6 V HN 0.828 nan 8.190 nan 0.000 0.437 7 K N 4.870 125.307 120.400 0.062 0.000 2.326 7 K HA 0.561 4.873 4.320 -0.014 0.000 0.275 7 K C -0.880 175.753 176.600 0.055 0.000 1.018 7 K CA -0.348 55.982 56.287 0.072 0.000 0.962 7 K CB 1.711 34.280 32.500 0.114 0.000 0.953 7 K HN 0.614 nan 8.250 nan 0.000 0.475 8 V N 1.803 121.757 119.914 0.066 0.000 2.588 8 V HA 0.576 4.688 4.120 -0.014 0.000 0.304 8 V C -0.584 175.539 176.094 0.048 0.000 1.042 8 V CA -0.863 61.452 62.300 0.024 0.000 0.877 8 V CB 1.580 33.427 31.823 0.039 0.000 0.996 8 V HN 0.925 nan 8.190 nan 0.000 0.425 9 A N 4.184 126.997 122.820 -0.010 0.000 2.401 9 A HA 0.994 5.305 4.320 -0.014 0.000 0.310 9 A C -0.726 176.769 177.584 -0.147 0.000 1.075 9 A CA -0.623 51.420 52.037 0.010 0.000 0.746 9 A CB 2.107 21.230 19.000 0.206 0.000 1.277 9 A HN 1.338 nan 8.150 nan 0.000 0.425 10 V N -0.869 118.919 119.914 -0.210 0.000 2.960 10 V HA 0.917 5.029 4.120 -0.014 0.000 0.315 10 V C -0.324 175.772 176.094 0.003 0.000 1.087 10 V CA -0.982 61.186 62.300 -0.219 0.000 0.982 10 V CB 1.779 33.303 31.823 -0.497 0.000 1.039 10 V HN 1.098 nan 8.190 nan 0.000 0.437 11 R N 0.790 121.293 120.500 0.004 0.000 2.651 11 R HA 0.797 5.129 4.340 -0.014 0.000 0.278 11 R C -2.287 173.986 176.300 -0.045 0.000 1.010 11 R CA -0.572 55.555 56.100 0.045 0.000 0.896 11 R CB 2.571 32.898 30.300 0.045 0.000 1.211 11 R HN 0.786 nan 8.270 nan 0.000 0.456 12 V N 5.175 125.020 119.914 -0.116 0.000 2.448 12 V HA 0.530 4.642 4.120 -0.014 0.000 0.295 12 V C -0.402 175.510 176.094 -0.303 0.000 1.025 12 V CA -0.624 61.541 62.300 -0.226 0.000 0.859 12 V CB 1.504 33.115 31.823 -0.353 0.000 0.988 12 V HN 0.866 nan 8.190 nan 0.000 0.431 13 R N 6.377 126.744 120.500 -0.221 0.000 2.606 13 R HA 0.755 5.087 4.340 -0.014 0.000 0.249 13 R C -2.664 173.498 176.300 -0.229 0.000 1.127 13 R CA -1.831 54.147 56.100 -0.204 0.000 1.133 13 R CB 0.197 30.406 30.300 -0.152 0.000 1.243 13 R HN 0.390 nan 8.270 nan 0.000 0.558 14 P HA 0.166 nan 4.420 nan 0.000 0.279 14 P C -0.920 176.215 177.300 -0.275 0.000 1.276 14 P CA -0.507 62.356 63.100 -0.395 0.000 0.801 14 P CB 0.315 31.851 31.700 -0.275 0.000 1.127 15 F N 0.535 120.401 119.950 -0.140 0.000 2.459 15 F HA 0.141 4.657 4.527 -0.018 0.000 0.346 15 F C 1.532 177.286 175.800 -0.076 0.000 1.128 15 F CA 0.534 58.503 58.000 -0.051 0.000 1.268 15 F CB -0.168 38.816 39.000 -0.027 0.000 1.161 15 F HN 0.304 nan 8.300 nan 0.000 0.583 16 N N -0.408 118.384 118.700 0.153 0.000 2.593 16 N HA 0.193 4.925 4.740 -0.014 0.000 0.304 16 N C 0.719 176.253 175.510 0.039 0.000 1.296 16 N CA -0.466 52.611 53.050 0.046 0.000 0.950 16 N CB -0.230 38.266 38.487 0.015 0.000 1.127 16 N HN 0.414 nan 8.380 nan 0.000 0.587 17 S N -1.309 114.393 115.700 0.005 0.000 2.387 17 S HA -0.075 4.387 4.470 -0.014 0.000 0.226 17 S C 1.759 176.352 174.600 -0.013 0.000 1.026 17 S CA 0.919 59.114 58.200 -0.008 0.000 0.972 17 S CB -0.297 62.894 63.200 -0.015 0.000 0.814 17 S HN 0.614 nan 8.310 nan 0.000 0.477 18 R N 0.993 121.490 120.500 -0.006 0.000 2.075 18 R HA 0.021 4.353 4.340 -0.014 0.000 0.232 18 R C 2.020 178.308 176.300 -0.019 0.000 1.126 18 R CA 1.911 58.004 56.100 -0.012 0.000 0.963 18 R CB -0.393 29.904 30.300 -0.006 0.000 0.858 18 R HN 0.372 nan 8.270 nan 0.000 0.435 19 E N 0.028 120.232 120.200 0.005 0.000 2.051 19 E HA -0.162 4.180 4.350 -0.014 0.000 0.192 19 E C 2.004 178.513 176.600 -0.152 0.000 0.991 19 E CA 1.917 58.309 56.400 -0.014 0.000 0.799 19 E CB -0.041 29.770 29.700 0.186 0.000 0.748 19 E HN 0.383 nan 8.360 nan 0.000 0.449 20 M N 0.200 119.720 119.600 -0.135 0.000 2.319 20 M HA -0.107 4.365 4.480 -0.014 0.000 0.265 20 M C 2.362 178.589 176.300 -0.123 0.000 1.068 20 M CA 1.134 56.322 55.300 -0.186 0.000 1.118 20 M CB -0.021 32.516 32.600 -0.106 0.000 1.395 20 M HN 0.079 nan 8.290 nan 0.000 0.435 21 S N 0.116 115.769 115.700 -0.078 0.000 2.481 21 S HA -0.015 4.447 4.470 -0.014 0.000 0.231 21 S C 1.765 176.329 174.600 -0.059 0.000 0.996 21 S CA 0.540 58.705 58.200 -0.057 0.000 0.942 21 S CB -0.140 63.038 63.200 -0.037 0.000 0.768 21 S HN 0.458 nan 8.310 nan 0.000 0.520 22 R N 0.531 120.986 120.500 -0.075 0.000 2.397 22 R HA 0.160 4.492 4.340 -0.014 0.000 0.241 22 R C -0.454 175.792 176.300 -0.090 0.000 0.914 22 R CA 0.412 56.472 56.100 -0.065 0.000 1.071 22 R CB 0.059 30.327 30.300 -0.052 0.000 1.116 22 R HN 0.375 nan 8.270 nan 0.000 0.524 23 D N 1.093 121.412 120.400 -0.134 0.000 2.837 23 D HA -0.136 4.496 4.640 -0.014 0.000 0.230 23 D C -0.501 175.678 176.300 -0.201 0.000 1.152 23 D CA 0.939 54.839 54.000 -0.166 0.000 0.736 23 D CB -1.020 39.721 40.800 -0.097 0.000 1.084 23 D HN 0.109 nan 8.370 nan 0.000 0.429 24 S N -0.019 115.531 115.700 -0.250 0.000 2.572 24 S HA 0.081 4.543 4.470 -0.014 0.000 0.262 24 S C 0.810 175.274 174.600 -0.227 0.000 1.375 24 S CA 0.102 58.188 58.200 -0.191 0.000 0.996 24 S CB 1.422 64.552 63.200 -0.116 0.000 0.892 24 S HN 0.099 nan 8.310 nan 0.000 0.562 25 K N 0.011 120.420 120.400 0.015 0.000 2.328 25 K HA 0.357 4.669 4.320 -0.014 0.000 0.246 25 K C -0.715 176.106 176.600 0.369 0.000 0.955 25 K CA -0.595 55.788 56.287 0.160 0.000 0.817 25 K CB 1.836 34.401 32.500 0.109 0.000 1.208 25 K HN 0.699 nan 8.250 nan 0.000 0.432 26 C N 3.775 123.349 119.300 0.456 0.000 2.629 26 C HA 0.317 4.769 4.460 -0.014 0.000 0.410 26 C C 1.578 176.648 174.990 0.134 0.000 1.339 26 C CA -0.346 58.815 59.018 0.238 0.000 1.810 26 C CB -1.727 26.053 27.740 0.067 0.000 2.549 26 C HN 0.779 nan 8.230 nan 0.000 0.589 27 I N 4.477 125.103 120.570 0.093 0.000 3.947 27 I HA 0.475 4.637 4.170 -0.014 0.000 0.327 27 I C -0.570 175.608 176.117 0.102 0.000 1.519 27 I CA -0.004 61.356 61.300 0.100 0.000 1.122 27 I CB -0.220 37.846 38.000 0.109 0.000 1.146 27 I HN 0.271 nan 8.210 nan 0.000 0.442 28 I N 2.220 122.848 120.570 0.097 0.000 2.433 28 I HA 0.499 4.660 4.170 -0.014 0.000 0.292 28 I C -0.406 175.870 176.117 0.265 0.000 1.001 28 I CA -0.121 61.276 61.300 0.162 0.000 1.119 28 I CB 1.688 39.756 38.000 0.113 0.000 1.289 28 I HN 0.363 nan 8.210 nan 0.000 0.438 29 Q N 6.008 125.925 119.800 0.195 0.000 2.413 29 Q HA 0.774 5.106 4.340 -0.014 0.000 0.276 29 Q C -1.161 174.888 176.000 0.083 0.000 1.099 29 Q CA -0.704 55.129 55.803 0.050 0.000 0.814 29 Q CB 3.592 32.320 28.738 -0.017 0.000 1.379 29 Q HN 0.502 nan 8.270 nan 0.000 0.436 30 M N 1.153 120.711 119.600 -0.071 0.000 2.371 30 M HA 0.488 4.960 4.480 -0.014 0.000 0.287 30 M C -1.404 174.844 176.300 -0.087 0.000 1.149 30 M CA -0.547 54.773 55.300 0.033 0.000 0.929 30 M CB 2.737 35.488 32.600 0.252 0.000 1.683 30 M HN 0.546 nan 8.290 nan 0.000 0.470 31 S N 1.256 116.937 115.700 -0.032 0.000 2.566 31 S HA 0.824 5.285 4.470 -0.014 0.000 0.273 31 S C -0.076 174.512 174.600 -0.020 0.000 1.157 31 S CA 0.587 58.757 58.200 -0.050 0.000 0.938 31 S CB 1.517 64.675 63.200 -0.070 0.000 1.087 31 S HN 1.250 nan 8.310 nan 0.000 0.474 32 G N 3.443 112.234 108.800 -0.014 0.000 2.550 32 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.277 32 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.277 32 G C 0.783 175.676 174.900 -0.011 0.000 1.190 32 G CA 0.790 45.880 45.100 -0.016 0.000 0.971 32 G HN 1.986 nan 8.290 nan 0.000 0.559 33 S N -0.577 115.101 115.700 -0.037 0.000 2.597 33 S HA 0.475 4.937 4.470 -0.014 0.000 0.224 33 S C 0.626 175.229 174.600 0.006 0.000 0.955 33 S CA 1.072 59.244 58.200 -0.046 0.000 0.933 33 S CB 0.179 63.307 63.200 -0.120 0.000 0.788 33 S HN 1.121 nan 8.310 nan 0.000 0.488 34 T N 2.408 116.964 114.554 0.004 0.000 2.794 34 T HA 0.539 4.881 4.350 -0.014 0.000 0.280 34 T C -0.525 174.234 174.700 0.098 0.000 0.987 34 T CA -0.393 61.713 62.100 0.010 0.000 0.993 34 T CB 1.617 70.457 68.868 -0.048 0.000 0.939 34 T HN 0.157 nan 8.240 nan 0.000 0.449 35 T N 2.778 117.452 114.554 0.200 0.000 2.829 35 T HA 0.665 5.007 4.350 -0.014 0.000 0.280 35 T C 0.352 175.201 174.700 0.249 0.000 0.999 35 T CA -0.787 61.474 62.100 0.268 0.000 0.983 35 T CB 1.465 70.577 68.868 0.407 0.000 0.968 35 T HN 0.798 nan 8.240 nan 0.000 0.446 36 T N 0.713 115.378 114.554 0.185 0.000 2.932 36 T HA 0.814 5.156 4.350 -0.014 0.000 0.289 36 T C -0.620 174.192 174.700 0.187 0.000 1.039 36 T CA -0.883 61.310 62.100 0.155 0.000 1.024 36 T CB 1.267 70.175 68.868 0.066 0.000 1.090 36 T HN 0.601 nan 8.240 nan 0.000 0.496 37 I N 2.128 122.812 120.570 0.190 0.000 2.619 37 I HA 0.643 4.805 4.170 -0.014 0.000 0.292 37 I C -1.425 174.777 176.117 0.143 0.000 1.100 37 I CA -1.101 60.309 61.300 0.183 0.000 1.043 37 I CB 1.974 40.119 38.000 0.242 0.000 1.239 37 I HN 0.599 nan 8.210 nan 0.000 0.420 38 V N 6.549 126.537 119.914 0.124 0.000 2.630 38 V HA 0.379 4.491 4.120 -0.014 0.000 0.305 38 V C 0.061 176.230 176.094 0.125 0.000 1.046 38 V CA -0.785 61.579 62.300 0.106 0.000 0.934 38 V CB 1.784 33.659 31.823 0.087 0.000 1.003 38 V HN 0.667 nan 8.190 nan 0.000 0.451 39 N N 5.595 124.362 118.700 0.112 0.000 2.469 39 N HA 0.239 4.971 4.740 -0.014 0.000 0.239 39 N C -1.541 174.042 175.510 0.121 0.000 1.053 39 N CA -1.599 51.527 53.050 0.126 0.000 0.937 39 N CB 2.045 40.588 38.487 0.093 0.000 1.163 39 N HN 0.384 nan 8.380 nan 0.000 0.509 40 P HA -0.113 nan 4.420 nan 0.000 0.215 40 P C 0.419 177.792 177.300 0.121 0.000 1.157 40 P CA 1.165 64.349 63.100 0.141 0.000 0.863 40 P CB 0.426 32.228 31.700 0.170 0.000 0.787 41 K N 0.231 120.713 120.400 0.137 0.000 2.591 41 K HA 0.061 4.373 4.320 -0.014 0.000 0.197 41 K C 0.700 177.326 176.600 0.044 0.000 1.026 41 K CA 0.359 56.693 56.287 0.079 0.000 1.127 41 K CB -0.320 32.207 32.500 0.045 0.000 0.871 41 K HN 0.477 nan 8.250 nan 0.000 0.507 42 Q N -0.368 119.463 119.800 0.052 0.000 2.991 42 Q HA 0.073 4.405 4.340 -0.014 0.000 0.255 42 Q C -2.221 173.805 176.000 0.043 0.000 0.683 42 Q CA -0.695 55.130 55.803 0.037 0.000 1.018 42 Q CB 0.941 29.695 28.738 0.026 0.000 1.503 42 Q HN -0.048 nan 8.270 nan 0.000 0.361 43 P HA -0.236 nan 4.420 nan 0.000 0.227 43 P C 0.576 177.896 177.300 0.033 0.000 1.145 43 P CA 1.335 64.462 63.100 0.045 0.000 0.769 43 P CB 0.297 32.023 31.700 0.044 0.000 0.769 44 K N -0.298 120.118 120.400 0.027 0.000 2.186 44 K HA 0.022 4.334 4.320 -0.014 0.000 0.202 44 K C 1.010 177.620 176.600 0.017 0.000 1.052 44 K CA 0.537 56.836 56.287 0.019 0.000 0.965 44 K CB -0.906 31.603 32.500 0.016 0.000 0.746 44 K HN 0.194 nan 8.250 nan 0.000 0.457 45 E N 1.400 121.613 120.200 0.021 0.000 2.398 45 E HA -0.015 4.327 4.350 -0.014 0.000 0.263 45 E C -0.392 176.218 176.600 0.017 0.000 1.046 45 E CA 0.004 56.415 56.400 0.018 0.000 0.908 45 E CB 0.527 30.241 29.700 0.023 0.000 0.963 45 E HN 0.143 nan 8.360 nan 0.000 0.431 46 T N 3.980 118.537 114.554 0.006 0.000 2.829 46 T HA 0.076 4.418 4.350 -0.014 0.000 0.293 46 T C -2.030 172.671 174.700 0.002 0.000 0.970 46 T CA -1.546 60.553 62.100 -0.002 0.000 1.168 46 T CB 0.228 69.085 68.868 -0.018 0.000 0.911 46 T HN 0.203 nan 8.240 nan 0.000 0.535 47 P HA 0.152 nan 4.420 nan 0.000 0.261 47 P C -0.516 176.780 177.300 -0.008 0.000 1.203 47 P CA -0.367 62.748 63.100 0.025 0.000 0.767 47 P CB 0.468 32.187 31.700 0.031 0.000 0.785 48 K N 2.709 123.104 120.400 -0.008 0.000 2.322 48 K HA 0.291 4.603 4.320 -0.014 0.000 0.283 48 K C -0.210 176.291 176.600 -0.165 0.000 1.042 48 K CA -0.228 55.982 56.287 -0.127 0.000 0.958 48 K CB 0.369 32.779 32.500 -0.151 0.000 0.984 48 K HN 0.341 nan 8.250 nan 0.000 0.473 49 S N 4.022 119.539 115.700 -0.306 0.000 2.472 49 S HA 0.695 5.157 4.470 -0.014 0.000 0.303 49 S C -1.271 173.047 174.600 -0.470 0.000 1.099 49 S CA -0.725 57.340 58.200 -0.224 0.000 1.077 49 S CB 0.116 63.239 63.200 -0.129 0.000 1.031 49 S HN 0.392 nan 8.310 nan 0.000 0.487 50 F N 1.786 121.664 119.950 -0.120 0.000 2.546 50 F HA 0.567 5.086 4.527 -0.013 0.000 0.320 50 F C 0.551 175.936 175.800 -0.691 0.000 1.076 50 F CA -0.688 57.090 58.000 -0.369 0.000 0.928 50 F CB 2.323 41.176 39.000 -0.246 0.000 1.189 50 F HN 0.396 nan 8.300 nan 0.000 0.465 51 S N 2.304 117.571 115.700 -0.721 0.000 2.473 51 S HA 0.806 5.268 4.470 -0.014 0.000 0.307 51 S C -1.200 172.875 174.600 -0.875 0.000 1.094 51 S CA -0.529 57.285 58.200 -0.642 0.000 1.070 51 S CB 0.693 63.708 63.200 -0.309 0.000 1.019 51 S HN 0.405 nan 8.310 nan 0.000 0.480 52 F N 0.057 119.981 119.950 -0.043 0.000 2.675 52 F HA 0.454 4.973 4.527 -0.013 0.000 0.324 52 F C 1.175 176.854 175.800 -0.201 0.000 1.106 52 F CA -1.172 56.775 58.000 -0.088 0.000 0.970 52 F CB 0.524 39.486 39.000 -0.065 0.000 1.385 52 F HN 0.351 nan 8.300 nan 0.000 0.489 53 D N -0.416 119.963 120.400 -0.036 0.000 2.178 53 D HA -0.142 4.490 4.640 -0.014 0.000 0.201 53 D C -0.612 175.119 176.300 -0.949 0.000 0.980 53 D CA 2.120 55.858 54.000 -0.437 0.000 0.842 53 D CB 0.013 40.606 40.800 -0.345 0.000 0.948 53 D HN 0.269 nan 8.370 nan 0.000 0.472 54 Y N -0.950 119.278 120.300 -0.120 0.000 2.441 54 Y HA 0.262 4.805 4.550 -0.013 0.000 0.334 54 Y C -0.420 175.229 175.900 -0.418 0.000 1.061 54 Y CA -0.783 57.050 58.100 -0.444 0.000 1.032 54 Y CB 2.256 40.211 38.460 -0.843 0.000 1.266 54 Y HN -0.400 nan 8.280 nan 0.000 0.441 55 S N 2.952 118.515 115.700 -0.229 0.000 2.130 55 S HA 0.311 4.772 4.470 -0.014 0.000 0.165 55 S C -1.214 173.385 174.600 -0.002 0.000 1.677 55 S CA -0.619 57.564 58.200 -0.028 0.000 1.227 55 S CB -0.520 62.770 63.200 0.150 0.000 1.115 55 S HN 0.409 nan 8.310 nan 0.000 0.452 56 Y N 1.669 122.048 120.300 0.131 0.000 2.632 56 Y HA 0.020 4.563 4.550 -0.012 0.000 0.329 56 Y C 0.371 176.326 175.900 0.093 0.000 1.174 56 Y CA -0.386 57.762 58.100 0.079 0.000 1.469 56 Y CB 0.316 38.762 38.460 -0.023 0.000 1.242 56 Y HN 0.591 nan 8.280 nan 0.000 0.540 57 W N 4.652 126.016 121.300 0.107 0.000 2.282 57 W HA 0.354 5.007 4.660 -0.011 0.000 0.322 57 W C -0.818 175.633 176.519 -0.114 0.000 1.011 57 W CA -0.571 56.789 57.345 0.024 0.000 1.392 57 W CB 1.229 30.720 29.460 0.052 0.000 1.215 57 W HN 0.445 nan 8.180 nan 0.000 0.394 58 S N 3.513 118.810 115.700 -0.673 0.000 2.751 58 S HA -0.042 4.420 4.470 -0.014 0.000 0.247 58 S C 0.548 174.900 174.600 -0.414 0.000 1.103 58 S CA -0.303 57.419 58.200 -0.797 0.000 1.090 58 S CB -0.098 62.619 63.200 -0.805 0.000 0.928 58 S HN 0.640 nan 8.310 nan 0.000 0.502 59 H N 2.734 121.257 119.070 -0.912 0.000 2.343 59 H HA -0.032 4.519 4.556 -0.009 0.000 0.303 59 H C 2.085 177.293 175.328 -0.200 0.000 1.068 59 H CA 2.421 58.049 56.048 -0.700 0.000 1.359 59 H CB -0.227 28.856 29.762 -1.132 0.000 1.402 59 H HN 0.468 nan 8.280 nan 0.000 0.515 60 T N -1.671 112.893 114.554 0.017 0.000 5.270 60 T HA 0.154 4.496 4.350 -0.014 0.000 0.226 60 T C 0.879 175.548 174.700 -0.051 0.000 0.799 60 T CA 0.289 62.435 62.100 0.076 0.000 2.020 60 T CB -0.546 68.497 68.868 0.292 0.000 1.350 60 T HN 0.430 nan 8.240 nan 0.000 0.268 61 S N -0.108 115.468 115.700 -0.206 0.000 2.588 61 S HA 0.474 4.936 4.470 -0.014 0.000 0.269 61 S C -2.836 171.230 174.600 -0.891 0.000 1.157 61 S CA -1.172 56.626 58.200 -0.671 0.000 0.824 61 S CB 1.298 64.306 63.200 -0.320 0.000 1.126 61 S HN 0.262 nan 8.310 nan 0.000 0.464 62 P HA 0.026 nan 4.420 nan 0.000 0.234 62 P C 0.510 177.698 177.300 -0.187 0.000 1.162 62 P CA 0.999 63.819 63.100 -0.467 0.000 0.759 62 P CB 0.040 31.573 31.700 -0.278 0.000 0.813 63 E N -1.031 119.066 120.200 -0.173 0.000 2.250 63 E HA -0.020 4.322 4.350 -0.014 0.000 0.192 63 E C 0.776 177.364 176.600 -0.020 0.000 0.986 63 E CA 0.434 56.791 56.400 -0.072 0.000 0.849 63 E CB -0.760 28.902 29.700 -0.064 0.000 0.797 63 E HN 0.235 nan 8.360 nan 0.000 0.482 64 D N -0.205 120.188 120.400 -0.010 0.000 2.382 64 D HA 0.023 4.655 4.640 -0.014 0.000 0.240 64 D C 1.229 177.600 176.300 0.119 0.000 1.146 64 D CA 0.107 54.156 54.000 0.083 0.000 0.897 64 D CB 0.805 41.704 40.800 0.164 0.000 1.197 64 D HN -0.044 nan 8.370 nan 0.000 0.432 65 I N 1.772 122.415 120.570 0.121 0.000 2.480 65 I HA -0.153 4.009 4.170 -0.014 0.000 0.251 65 I C 1.504 177.718 176.117 0.161 0.000 1.124 65 I CA 0.400 61.770 61.300 0.117 0.000 1.444 65 I CB -0.169 37.879 38.000 0.080 0.000 1.098 65 I HN 0.529 nan 8.210 nan 0.000 0.428 66 N N -0.024 118.789 118.700 0.188 0.000 2.362 66 N HA -0.102 4.629 4.740 -0.014 0.000 0.211 66 N C 0.306 176.021 175.510 0.341 0.000 1.170 66 N CA -0.320 52.859 53.050 0.214 0.000 0.828 66 N CB 0.022 38.598 38.487 0.148 0.000 1.034 66 N HN 0.241 nan 8.380 nan 0.000 0.475 67 Y N 1.865 122.282 120.300 0.196 0.000 2.309 67 Y HA 0.357 4.901 4.550 -0.009 0.000 0.327 67 Y C -0.107 175.869 175.900 0.127 0.000 1.172 67 Y CA -1.032 57.174 58.100 0.175 0.000 1.280 67 Y CB 0.965 39.482 38.460 0.096 0.000 1.234 67 Y HN 0.153 nan 8.280 nan 0.000 0.512 68 A N 5.378 127.956 122.820 -0.404 0.000 2.478 68 A HA 0.418 4.730 4.320 -0.014 0.000 0.327 68 A C -0.117 177.246 177.584 -0.368 0.000 1.431 68 A CA -0.287 51.589 52.037 -0.268 0.000 1.014 68 A CB -1.023 17.860 19.000 -0.195 0.000 1.143 68 A HN 0.789 nan 8.150 nan 0.000 0.532 69 S N 2.169 117.840 115.700 -0.049 0.000 2.572 69 S HA 0.097 4.559 4.470 -0.014 0.000 0.279 69 S C 0.827 175.371 174.600 -0.093 0.000 1.341 69 S CA -0.309 57.929 58.200 0.063 0.000 1.043 69 S CB 0.704 63.976 63.200 0.119 0.000 0.887 69 S HN 0.707 nan 8.310 nan 0.000 0.516 70 Q N 0.561 120.319 119.800 -0.069 0.000 2.248 70 Q HA -0.154 4.178 4.340 -0.014 0.000 0.208 70 Q C 1.897 177.822 176.000 -0.125 0.000 0.984 70 Q CA 1.093 56.805 55.803 -0.152 0.000 0.875 70 Q CB -0.129 28.497 28.738 -0.185 0.000 0.910 70 Q HN 0.615 nan 8.270 nan 0.000 0.433 71 K N 0.909 121.262 120.400 -0.077 0.000 2.155 71 K HA -0.143 4.169 4.320 -0.014 0.000 0.203 71 K C 1.779 178.356 176.600 -0.039 0.000 1.052 71 K CA 1.104 57.369 56.287 -0.038 0.000 0.948 71 K CB 0.093 32.576 32.500 -0.029 0.000 0.728 71 K HN 0.263 nan 8.250 nan 0.000 0.448 72 Q N 0.655 120.397 119.800 -0.097 0.000 2.187 72 Q HA -0.076 4.256 4.340 -0.014 0.000 0.199 72 Q C 1.910 177.750 176.000 -0.267 0.000 0.957 72 Q CA 1.324 57.050 55.803 -0.129 0.000 0.857 72 Q CB 0.254 28.932 28.738 -0.100 0.000 0.929 72 Q HN 0.250 nan 8.270 nan 0.000 0.453 73 V N -1.669 117.996 119.914 -0.415 0.000 2.788 73 V HA -0.126 3.986 4.120 -0.014 0.000 0.251 73 V C 1.964 177.860 176.094 -0.330 0.000 1.068 73 V CA 1.155 63.086 62.300 -0.615 0.000 1.090 73 V CB -0.910 30.464 31.823 -0.748 0.000 0.710 73 V HN 0.327 nan 8.190 nan 0.000 0.467 74 Y N 1.695 121.826 120.300 -0.283 0.000 2.153 74 Y HA 0.057 4.599 4.550 -0.013 0.000 0.289 74 Y C 2.802 178.586 175.900 -0.193 0.000 1.127 74 Y CA 1.759 59.728 58.100 -0.218 0.000 1.131 74 Y CB -0.372 37.972 38.460 -0.192 0.000 0.995 74 Y HN 0.022 nan 8.280 nan 0.000 0.505 75 R N 0.673 120.976 120.500 -0.328 0.000 2.153 75 R HA -0.205 4.127 4.340 -0.014 0.000 0.252 75 R C 1.567 177.660 176.300 -0.346 0.000 1.158 75 R CA 1.910 57.817 56.100 -0.322 0.000 0.975 75 R CB -0.628 29.602 30.300 -0.117 0.000 0.871 75 R HN 0.548 nan 8.270 nan 0.000 0.450 76 D N -0.159 120.045 120.400 -0.327 0.000 2.165 76 D HA -0.057 4.575 4.640 -0.014 0.000 0.213 76 D C 2.085 178.174 176.300 -0.352 0.000 0.983 76 D CA 0.958 54.769 54.000 -0.316 0.000 0.881 76 D CB -0.354 40.138 40.800 -0.513 0.000 1.028 76 D HN 0.057 nan 8.370 nan 0.000 0.457 77 I N 1.493 121.821 120.570 -0.403 0.000 2.130 77 I HA -0.014 4.148 4.170 -0.014 0.000 0.234 77 I C 2.653 178.562 176.117 -0.347 0.000 1.067 77 I CA 1.408 62.531 61.300 -0.297 0.000 1.339 77 I CB -1.213 36.656 38.000 -0.219 0.000 1.073 77 I HN 0.024 nan 8.210 nan 0.000 0.405 78 G N -0.057 108.478 108.800 -0.442 0.000 2.545 78 G HA2 -0.338 3.614 3.960 -0.014 0.000 0.217 78 G HA3 -0.338 3.614 3.960 -0.014 0.000 0.217 78 G C 1.558 175.998 174.900 -0.767 0.000 1.218 78 G CA 1.023 45.820 45.100 -0.505 0.000 0.787 78 G HN 0.499 nan 8.290 nan 0.000 0.571 79 E N 0.268 119.596 120.200 -1.454 0.000 2.501 79 E HA -0.139 4.203 4.350 -0.014 0.000 0.203 79 E C 2.080 178.411 176.600 -0.448 0.000 1.072 79 E CA 0.996 56.881 56.400 -0.859 0.000 0.885 79 E CB -0.051 29.209 29.700 -0.733 0.000 0.813 79 E HN 0.724 nan 8.360 nan 0.000 0.556 80 E N -0.839 119.099 120.200 -0.435 0.000 2.162 80 E HA -0.057 4.285 4.350 -0.014 0.000 0.193 80 E C 1.808 178.093 176.600 -0.525 0.000 0.953 80 E CA 0.111 56.264 56.400 -0.412 0.000 0.849 80 E CB 0.183 29.686 29.700 -0.328 0.000 0.810 80 E HN 0.211 nan 8.360 nan 0.000 0.470 81 M N 0.690 120.089 119.600 -0.335 0.000 2.175 81 M HA -0.077 4.395 4.480 -0.014 0.000 0.264 81 M C 2.298 178.560 176.300 -0.064 0.000 1.063 81 M CA 0.781 55.968 55.300 -0.189 0.000 1.119 81 M CB -0.782 31.775 32.600 -0.072 0.000 1.377 81 M HN 0.237 nan 8.290 nan 0.000 0.415 82 L N 0.825 122.010 121.223 -0.064 0.000 2.046 82 L HA -0.202 4.130 4.340 -0.014 0.000 0.208 82 L C 2.493 179.442 176.870 0.132 0.000 1.077 82 L CA 1.965 56.835 54.840 0.049 0.000 0.747 82 L CB -1.004 41.059 42.059 0.007 0.000 0.896 82 L HN 0.252 nan 8.230 nan 0.000 0.432 83 Q N -0.703 119.079 119.800 -0.030 0.000 2.077 83 Q HA -0.258 4.074 4.340 -0.014 0.000 0.206 83 Q C 2.197 178.398 176.000 0.334 0.000 0.989 83 Q CA 2.233 58.066 55.803 0.050 0.000 0.853 83 Q CB -0.378 28.325 28.738 -0.058 0.000 0.907 83 Q HN 0.666 nan 8.270 nan 0.000 0.418 84 H N -0.816 118.357 119.070 0.173 0.000 2.462 84 H HA 0.198 4.746 4.556 -0.013 0.000 0.292 84 H C 1.648 177.184 175.328 0.346 0.000 1.049 84 H CA 1.001 57.201 56.048 0.254 0.000 1.334 84 H CB -0.634 29.205 29.762 0.128 0.000 1.404 84 H HN 0.395 nan 8.280 nan 0.000 0.544 85 A N 0.667 123.734 122.820 0.411 0.000 1.858 85 A HA -0.143 4.168 4.320 -0.014 0.000 0.216 85 A C 2.059 179.910 177.584 0.445 0.000 1.190 85 A CA 1.199 53.462 52.037 0.377 0.000 0.617 85 A CB -1.070 18.104 19.000 0.290 0.000 0.827 85 A HN 0.237 nan 8.150 nan 0.000 0.443 86 F N 0.128 120.277 119.950 0.331 0.000 2.154 86 F HA -0.174 4.345 4.527 -0.014 0.000 0.301 86 F C 2.196 178.138 175.800 0.238 0.000 1.087 86 F CA 1.936 60.161 58.000 0.376 0.000 1.274 86 F CB -0.340 38.815 39.000 0.258 0.000 1.009 86 F HN 0.308 nan 8.300 nan 0.000 0.485 87 E N -0.650 119.803 120.200 0.421 0.000 2.533 87 E HA 0.063 4.405 4.350 -0.014 0.000 0.201 87 E C 1.708 178.350 176.600 0.069 0.000 1.097 87 E CA 0.583 57.153 56.400 0.284 0.000 0.887 87 E CB -0.509 29.445 29.700 0.424 0.000 0.855 87 E HN 0.462 nan 8.360 nan 0.000 0.540 88 G N -0.342 108.506 108.800 0.080 0.000 2.179 88 G HA2 -0.318 3.634 3.960 -0.014 0.000 0.260 88 G HA3 -0.318 3.634 3.960 -0.014 0.000 0.260 88 G C -0.173 174.670 174.900 -0.095 0.000 0.977 88 G CA 0.260 45.318 45.100 -0.070 0.000 0.641 88 G HN 0.258 nan 8.290 nan 0.000 0.533 89 Y N 1.158 121.527 120.300 0.115 0.000 2.301 89 Y HA 0.478 5.020 4.550 -0.014 0.000 0.328 89 Y C 1.012 176.989 175.900 0.127 0.000 1.242 89 Y CA -0.660 57.506 58.100 0.110 0.000 1.323 89 Y CB 0.538 39.069 38.460 0.119 0.000 1.266 89 Y HN 0.042 nan 8.280 nan 0.000 0.527 90 N N 1.315 120.199 118.700 0.306 0.000 2.499 90 N HA 0.397 5.129 4.740 -0.014 0.000 0.281 90 N C -0.972 174.669 175.510 0.217 0.000 1.098 90 N CA -0.161 53.018 53.050 0.215 0.000 0.979 90 N CB 1.555 40.142 38.487 0.167 0.000 1.121 90 N HN 0.443 nan 8.380 nan 0.000 0.466 91 V N -1.112 118.915 119.914 0.188 0.000 3.001 91 V HA 0.739 4.850 4.120 -0.014 0.000 0.314 91 V C -0.401 175.787 176.094 0.157 0.000 1.099 91 V CA -0.862 61.540 62.300 0.169 0.000 0.989 91 V CB 1.726 33.643 31.823 0.156 0.000 1.040 91 V HN 0.718 nan 8.190 nan 0.000 0.434 92 C N 3.997 123.392 119.300 0.159 0.000 2.642 92 C HA 0.745 5.197 4.460 -0.014 0.000 0.344 92 C C -0.946 174.160 174.990 0.194 0.000 1.110 92 C CA -0.271 58.863 59.018 0.193 0.000 1.298 92 C CB -0.038 27.839 27.740 0.228 0.000 1.827 92 C HN 0.920 nan 8.230 nan 0.000 0.467 93 I N 6.824 127.504 120.570 0.184 0.000 2.439 93 I HA 0.491 4.653 4.170 -0.014 0.000 0.285 93 I C -0.705 175.524 176.117 0.187 0.000 1.021 93 I CA -0.316 61.046 61.300 0.103 0.000 1.091 93 I CB 1.116 39.142 38.000 0.043 0.000 1.242 93 I HN 0.647 nan 8.210 nan 0.000 0.439 94 F N 4.424 124.422 119.950 0.081 0.000 2.518 94 F HA 0.890 5.409 4.527 -0.014 0.000 0.323 94 F C -0.191 175.673 175.800 0.106 0.000 1.129 94 F CA -1.119 56.940 58.000 0.097 0.000 0.920 94 F CB 1.151 40.218 39.000 0.112 0.000 1.160 94 F HN 0.399 nan 8.300 nan 0.000 0.440 95 A N 3.962 126.901 122.820 0.199 0.000 2.362 95 A HA 0.450 4.762 4.320 -0.014 0.000 0.276 95 A C -1.670 176.065 177.584 0.253 0.000 1.153 95 A CA -0.284 51.829 52.037 0.126 0.000 0.813 95 A CB -0.193 18.858 19.000 0.084 0.000 1.081 95 A HN 0.879 nan 8.150 nan 0.000 0.507 96 Y N 2.079 122.434 120.300 0.091 0.000 2.393 96 Y HA 0.616 5.158 4.550 -0.013 0.000 0.341 96 Y C 0.411 176.331 175.900 0.033 0.000 0.988 96 Y CA 0.445 58.622 58.100 0.128 0.000 1.078 96 Y CB 1.693 40.262 38.460 0.183 0.000 1.203 96 Y HN 1.124 nan 8.280 nan 0.000 0.453 97 G N 4.257 112.824 108.800 -0.388 0.000 2.325 97 G HA2 0.169 4.121 3.960 -0.014 0.000 0.295 97 G HA3 0.169 4.121 3.960 -0.014 0.000 0.295 97 G C -2.026 172.732 174.900 -0.237 0.000 1.274 97 G CA -1.083 43.910 45.100 -0.179 0.000 0.857 97 G HN 0.752 nan 8.290 nan 0.000 0.499 98 Q N -0.204 119.533 119.800 -0.104 0.000 2.260 98 Q HA 0.590 4.922 4.340 -0.014 0.000 0.238 98 Q C 0.160 176.116 176.000 -0.074 0.000 0.948 98 Q CA -0.270 55.483 55.803 -0.085 0.000 0.895 98 Q CB 0.847 29.564 28.738 -0.035 0.000 1.218 98 Q HN 0.507 nan 8.270 nan 0.000 0.470 99 T N 1.453 115.968 114.554 -0.066 0.000 2.906 99 T HA 0.149 4.491 4.350 -0.014 0.000 0.320 99 T C 0.864 175.542 174.700 -0.036 0.000 1.088 99 T CA 0.966 63.036 62.100 -0.051 0.000 1.120 99 T CB 0.009 68.853 68.868 -0.040 0.000 1.000 99 T HN 0.974 nan 8.240 nan 0.000 0.550 100 G N 1.032 109.815 108.800 -0.028 0.000 2.309 100 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.286 100 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.286 100 G C 0.972 175.855 174.900 -0.029 0.000 1.002 100 G CA 0.643 45.728 45.100 -0.025 0.000 0.786 100 G HN 1.073 nan 8.290 nan 0.000 0.511 101 A N -1.185 121.618 122.820 -0.028 0.000 2.072 101 A HA 0.541 4.853 4.320 -0.014 0.000 0.216 101 A C 2.303 179.872 177.584 -0.025 0.000 1.156 101 A CA 1.838 53.858 52.037 -0.028 0.000 0.701 101 A CB -0.070 18.915 19.000 -0.026 0.000 0.816 101 A HN 2.334 nan 8.150 nan 0.000 0.458 102 G N -1.093 107.703 108.800 -0.006 0.000 2.155 102 G HA2 -0.140 3.811 3.960 -0.014 0.000 0.130 102 G HA3 -0.140 3.811 3.960 -0.014 0.000 0.130 102 G C 0.730 175.666 174.900 0.060 0.000 1.027 102 G CA 0.401 45.518 45.100 0.029 0.000 0.705 102 G HN 0.383 nan 8.290 nan 0.000 0.496 103 K N 0.576 120.999 120.400 0.038 0.000 1.984 103 K HA 0.018 4.330 4.320 -0.014 0.000 0.209 103 K C 2.664 179.296 176.600 0.054 0.000 1.046 103 K CA 1.538 57.849 56.287 0.041 0.000 0.934 103 K CB -0.330 32.187 32.500 0.028 0.000 0.717 103 K HN 0.285 nan 8.250 nan 0.000 0.438 104 S N 0.066 115.802 115.700 0.061 0.000 2.440 104 S HA -0.193 4.269 4.470 -0.014 0.000 0.238 104 S C 1.802 176.453 174.600 0.084 0.000 1.010 104 S CA 1.013 59.252 58.200 0.066 0.000 0.972 104 S CB -0.223 63.016 63.200 0.066 0.000 0.774 104 S HN 0.385 nan 8.310 nan 0.000 0.501 105 Y N 1.539 121.823 120.300 -0.027 0.000 2.397 105 Y HA 0.123 4.663 4.550 -0.017 0.000 0.292 105 Y C 2.419 178.290 175.900 -0.049 0.000 1.115 105 Y CA 1.577 59.656 58.100 -0.035 0.000 1.208 105 Y CB -0.479 37.960 38.460 -0.035 0.000 1.046 105 Y HN 0.276 nan 8.280 nan 0.000 0.552 106 T N 0.490 115.051 114.554 0.011 0.000 2.812 106 T HA -0.117 4.225 4.350 -0.014 0.000 0.264 106 T C 1.809 176.439 174.700 -0.117 0.000 1.042 106 T CA 1.465 63.521 62.100 -0.074 0.000 1.140 106 T CB -0.075 68.779 68.868 -0.024 0.000 0.870 106 T HN 0.173 nan 8.240 nan 0.000 0.445 107 M N 0.048 119.603 119.600 -0.074 0.000 2.102 107 M HA 0.255 4.727 4.480 -0.014 0.000 0.259 107 M C 2.224 178.443 176.300 -0.136 0.000 1.083 107 M CA 1.493 56.745 55.300 -0.079 0.000 1.141 107 M CB -0.967 31.620 32.600 -0.022 0.000 1.318 107 M HN 0.217 nan 8.290 nan 0.000 0.421 108 M N -0.818 118.710 119.600 -0.119 0.000 2.398 108 M HA 0.293 4.765 4.480 -0.014 0.000 0.261 108 M C 1.157 177.340 176.300 -0.195 0.000 1.125 108 M CA 1.322 56.537 55.300 -0.142 0.000 1.183 108 M CB -0.481 32.078 32.600 -0.067 0.000 1.322 108 M HN 0.493 nan 8.290 nan 0.000 0.467 109 G N 0.602 109.270 108.800 -0.220 0.000 2.525 109 G HA2 -0.243 3.708 3.960 -0.014 0.000 0.248 109 G HA3 -0.243 3.708 3.960 -0.014 0.000 0.248 109 G C -0.461 174.334 174.900 -0.175 0.000 1.238 109 G CA -0.084 44.745 45.100 -0.452 0.000 0.926 109 G HN 0.466 nan 8.290 nan 0.000 0.574 110 K N 0.147 120.446 120.400 -0.169 0.000 2.340 110 K HA 0.555 4.866 4.320 -0.014 0.000 0.244 110 K C -0.693 175.880 176.600 -0.046 0.000 0.973 110 K CA -0.738 55.539 56.287 -0.016 0.000 0.828 110 K CB 1.690 34.254 32.500 0.106 0.000 1.226 110 K HN 0.424 nan 8.250 nan 0.000 0.437 111 Q N 2.024 121.812 119.800 -0.021 0.000 3.150 111 Q HA 0.277 4.609 4.340 -0.014 0.000 0.297 111 Q C -0.929 175.062 176.000 -0.015 0.000 1.382 111 Q CA -0.171 55.617 55.803 -0.025 0.000 1.059 111 Q CB 0.291 29.016 28.738 -0.022 0.000 1.559 111 Q HN 0.461 nan 8.270 nan 0.000 0.548 112 E N -0.063 120.128 120.200 -0.016 0.000 2.373 112 E HA 0.176 4.518 4.350 -0.014 0.000 0.272 112 E C -1.022 175.574 176.600 -0.006 0.000 1.231 112 E CA -0.606 55.789 56.400 -0.009 0.000 0.906 112 E CB 0.283 29.983 29.700 -0.000 0.000 1.397 112 E HN -0.035 nan 8.360 nan 0.000 0.410 113 K N 1.802 122.199 120.400 -0.006 0.000 2.948 113 K HA -0.267 4.045 4.320 -0.014 0.000 0.253 113 K C -0.608 175.987 176.600 -0.009 0.000 0.970 113 K CA 1.847 58.132 56.287 -0.004 0.000 0.716 113 K CB -1.852 30.652 32.500 0.008 0.000 1.249 113 K HN 0.859 nan 8.250 nan 0.000 0.483 114 D N -0.579 119.807 120.400 -0.024 0.000 2.689 114 D HA -0.219 4.413 4.640 -0.014 0.000 0.237 114 D C 0.085 176.356 176.300 -0.048 0.000 1.148 114 D CA 1.755 55.731 54.000 -0.041 0.000 0.656 114 D CB -0.935 39.846 40.800 -0.032 0.000 1.050 114 D HN 0.593 nan 8.370 nan 0.000 0.426 115 Q N -0.685 119.081 119.800 -0.058 0.000 2.175 115 Q HA 0.200 4.532 4.340 -0.014 0.000 0.225 115 Q C -0.317 175.548 176.000 -0.225 0.000 0.837 115 Q CA -0.324 55.419 55.803 -0.099 0.000 1.032 115 Q CB 0.509 29.249 28.738 0.002 0.000 1.137 115 Q HN 0.442 nan 8.270 nan 0.000 0.483 116 Q N -0.099 119.589 119.800 -0.186 0.000 2.297 116 Q HA 0.264 4.596 4.340 -0.014 0.000 0.267 116 Q C 0.594 176.428 176.000 -0.276 0.000 1.006 116 Q CA 0.322 55.998 55.803 -0.211 0.000 0.896 116 Q CB 1.103 29.745 28.738 -0.161 0.000 1.186 116 Q HN 0.370 nan 8.270 nan 0.000 0.392 117 G N 2.063 110.681 108.800 -0.304 0.000 2.466 117 G HA2 -0.035 3.917 3.960 -0.014 0.000 0.279 117 G HA3 -0.035 3.917 3.960 -0.014 0.000 0.279 117 G C 0.864 175.627 174.900 -0.229 0.000 1.410 117 G CA -0.313 44.611 45.100 -0.293 0.000 1.065 117 G HN 0.738 nan 8.290 nan 0.000 0.547 118 I N -0.341 120.132 120.570 -0.161 0.000 2.163 118 I HA -0.141 4.021 4.170 -0.014 0.000 0.240 118 I C 2.752 178.787 176.117 -0.137 0.000 1.081 118 I CA 0.865 62.123 61.300 -0.070 0.000 1.353 118 I CB -0.276 37.714 38.000 -0.016 0.000 1.054 118 I HN 0.382 nan 8.210 nan 0.000 0.407 119 I N 0.868 121.328 120.570 -0.183 0.000 2.053 119 I HA -0.275 3.887 4.170 -0.014 0.000 0.236 119 I C -0.352 175.603 176.117 -0.271 0.000 1.038 119 I CA 2.139 63.275 61.300 -0.273 0.000 1.304 119 I CB -1.783 35.956 38.000 -0.435 0.000 1.023 119 I HN 0.136 nan 8.210 nan 0.000 0.395 120 P HA -0.217 nan 4.420 nan 0.000 0.216 120 P C 1.482 178.631 177.300 -0.250 0.000 1.154 120 P CA 1.594 64.625 63.100 -0.116 0.000 0.865 120 P CB -0.084 31.567 31.700 -0.083 0.000 0.789 121 Q N -1.456 118.078 119.800 -0.444 0.000 2.170 121 Q HA -0.172 4.160 4.340 -0.014 0.000 0.203 121 Q C 2.007 177.472 176.000 -0.891 0.000 0.976 121 Q CA 0.981 56.302 55.803 -0.804 0.000 0.858 121 Q CB -0.659 27.350 28.738 -1.216 0.000 0.907 121 Q HN 0.176 nan 8.270 nan 0.000 0.433 122 L N -0.186 120.722 121.223 -0.525 0.000 2.072 122 L HA -0.128 4.204 4.340 -0.014 0.000 0.205 122 L C 2.142 178.945 176.870 -0.113 0.000 1.079 122 L CA 1.522 56.282 54.840 -0.134 0.000 0.752 122 L CB -0.739 41.357 42.059 0.061 0.000 0.906 122 L HN 0.250 nan 8.230 nan 0.000 0.436 123 C N -0.268 118.988 119.300 -0.074 0.000 2.413 123 C HA -0.199 4.253 4.460 -0.014 0.000 0.278 123 C C 2.737 177.770 174.990 0.072 0.000 1.224 123 C CA 1.226 60.324 59.018 0.132 0.000 1.732 123 C CB -0.797 27.156 27.740 0.355 0.000 2.050 123 C HN 0.670 nan 8.230 nan 0.000 0.463 124 E N 0.384 120.304 120.200 -0.467 0.000 2.130 124 E HA -0.294 4.048 4.350 -0.014 0.000 0.196 124 E C 1.666 178.073 176.600 -0.321 0.000 0.998 124 E CA 1.708 57.581 56.400 -0.879 0.000 0.806 124 E CB -0.242 28.700 29.700 -1.263 0.000 0.738 124 E HN 0.546 nan 8.360 nan 0.000 0.459 125 D N -0.113 120.129 120.400 -0.264 0.000 2.183 125 D HA -0.126 4.506 4.640 -0.014 0.000 0.203 125 D C 2.047 178.287 176.300 -0.100 0.000 0.969 125 D CA 0.395 54.305 54.000 -0.150 0.000 0.842 125 D CB -0.017 40.732 40.800 -0.085 0.000 0.957 125 D HN 0.247 nan 8.370 nan 0.000 0.484 126 L N -0.256 120.909 121.223 -0.096 0.000 1.994 126 L HA -0.088 4.244 4.340 -0.014 0.000 0.208 126 L C 2.113 178.863 176.870 -0.200 0.000 1.071 126 L CA 1.685 56.415 54.840 -0.185 0.000 0.745 126 L CB -1.002 40.843 42.059 -0.357 0.000 0.892 126 L HN -0.090 nan 8.230 nan 0.000 0.431 127 F N -0.331 119.584 119.950 -0.058 0.000 2.234 127 F HA -0.131 4.388 4.527 -0.013 0.000 0.299 127 F C 2.493 178.280 175.800 -0.021 0.000 1.087 127 F CA 1.263 59.256 58.000 -0.011 0.000 1.340 127 F CB -0.806 38.222 39.000 0.046 0.000 1.031 127 F HN 0.085 nan 8.300 nan 0.000 0.500 128 S N 0.252 116.013 115.700 0.102 0.000 2.354 128 S HA -0.213 4.248 4.470 -0.014 0.000 0.219 128 S C 1.962 176.570 174.600 0.014 0.000 1.035 128 S CA 1.229 59.447 58.200 0.030 0.000 1.037 128 S CB -0.499 62.676 63.200 -0.043 0.000 0.956 128 S HN 0.306 nan 8.310 nan 0.000 0.428 129 R N 0.461 120.936 120.500 -0.042 0.000 2.211 129 R HA -0.007 4.325 4.340 -0.014 0.000 0.240 129 R C 2.014 178.331 176.300 0.029 0.000 1.144 129 R CA 1.098 57.154 56.100 -0.074 0.000 0.992 129 R CB -0.429 29.698 30.300 -0.289 0.000 0.869 129 R HN 0.449 nan 8.270 nan 0.000 0.462 130 I N 0.378 120.961 120.570 0.022 0.000 2.494 130 I HA -0.154 4.008 4.170 -0.014 0.000 0.250 130 I C 1.185 177.382 176.117 0.134 0.000 1.112 130 I CA 0.693 61.978 61.300 -0.024 0.000 1.438 130 I CB -0.115 37.802 38.000 -0.139 0.000 1.111 130 I HN 0.117 nan 8.210 nan 0.000 0.431 131 N N 0.946 119.731 118.700 0.140 0.000 2.494 131 N HA -0.134 4.598 4.740 -0.014 0.000 0.182 131 N C 1.194 176.772 175.510 0.114 0.000 1.076 131 N CA 0.887 54.024 53.050 0.145 0.000 0.908 131 N CB -0.358 38.210 38.487 0.135 0.000 0.967 131 N HN 0.507 nan 8.380 nan 0.000 0.449 132 D N 0.066 120.524 120.400 0.097 0.000 2.349 132 D HA -0.054 4.578 4.640 -0.014 0.000 0.224 132 D C -0.384 175.978 176.300 0.103 0.000 1.029 132 D CA 0.129 54.175 54.000 0.077 0.000 0.879 132 D CB -0.352 40.476 40.800 0.045 0.000 0.906 132 D HN -0.170 nan 8.370 nan 0.000 0.528 133 T N 1.032 115.679 114.554 0.155 0.000 2.761 133 T HA 0.094 4.436 4.350 -0.014 0.000 0.287 133 T C 1.525 176.308 174.700 0.138 0.000 0.931 133 T CA 0.594 62.812 62.100 0.196 0.000 1.164 133 T CB 1.219 70.297 68.868 0.350 0.000 0.876 133 T HN 0.281 nan 8.240 nan 0.000 0.534 134 T N 0.648 115.265 114.554 0.105 0.000 3.010 134 T HA 0.035 4.376 4.350 -0.014 0.000 0.252 134 T C 1.011 175.749 174.700 0.063 0.000 1.047 134 T CA -0.222 61.923 62.100 0.074 0.000 1.140 134 T CB -0.244 68.659 68.868 0.058 0.000 0.885 134 T HN 0.422 nan 8.240 nan 0.000 0.464 135 N N 2.595 121.336 118.700 0.067 0.000 2.411 135 N HA 0.034 4.765 4.740 -0.014 0.000 0.282 135 N C 0.235 175.762 175.510 0.028 0.000 1.322 135 N CA 0.112 53.188 53.050 0.045 0.000 0.943 135 N CB 0.134 38.649 38.487 0.048 0.000 1.266 135 N HN 0.218 nan 8.380 nan 0.000 0.486 136 D N 2.052 122.462 120.400 0.018 0.000 2.311 136 D HA -0.108 4.523 4.640 -0.014 0.000 0.212 136 D C 0.730 177.017 176.300 -0.022 0.000 0.972 136 D CA 0.839 54.841 54.000 0.004 0.000 0.887 136 D CB 0.099 40.902 40.800 0.005 0.000 0.915 136 D HN 0.535 nan 8.370 nan 0.000 0.497 137 N N -0.291 118.394 118.700 -0.025 0.000 2.571 137 N HA -0.042 4.690 4.740 -0.014 0.000 0.189 137 N C -0.260 175.194 175.510 -0.092 0.000 1.154 137 N CA 0.570 53.592 53.050 -0.047 0.000 0.907 137 N CB 0.218 38.686 38.487 -0.032 0.000 0.977 137 N HN 0.237 nan 8.380 nan 0.000 0.449 138 M N 0.053 119.583 119.600 -0.116 0.000 2.393 138 M HA 0.258 4.729 4.480 -0.014 0.000 0.316 138 M C -0.126 175.971 176.300 -0.339 0.000 1.087 138 M CA -0.726 54.416 55.300 -0.262 0.000 0.937 138 M CB 1.724 34.177 32.600 -0.245 0.000 1.668 138 M HN -0.149 nan 8.290 nan 0.000 0.438 139 S N 2.511 117.912 115.700 -0.499 0.000 2.541 139 S HA 0.845 5.307 4.470 -0.014 0.000 0.280 139 S C -1.597 172.645 174.600 -0.596 0.000 1.112 139 S CA -0.652 57.319 58.200 -0.382 0.000 0.925 139 S CB 1.698 64.792 63.200 -0.178 0.000 1.067 139 S HN 0.508 nan 8.310 nan 0.000 0.479 140 Y N 0.615 120.898 120.300 -0.028 0.000 2.549 140 Y HA 0.783 5.325 4.550 -0.013 0.000 0.339 140 Y C 0.497 176.380 175.900 -0.029 0.000 1.053 140 Y CA -0.842 57.219 58.100 -0.065 0.000 1.105 140 Y CB 2.344 40.817 38.460 0.021 0.000 1.258 140 Y HN 0.800 nan 8.280 nan 0.000 0.478 141 S N 1.003 116.772 115.700 0.114 0.000 2.594 141 S HA 0.766 5.228 4.470 -0.014 0.000 0.296 141 S C -1.920 172.753 174.600 0.122 0.000 1.124 141 S CA -0.528 57.721 58.200 0.081 0.000 1.011 141 S CB 0.719 63.921 63.200 0.003 0.000 1.016 141 S HN 0.408 nan 8.310 nan 0.000 0.485 142 V N 5.459 125.456 119.914 0.137 0.000 2.439 142 V HA 0.438 4.550 4.120 -0.014 0.000 0.277 142 V C -0.716 175.455 176.094 0.128 0.000 1.008 142 V CA -0.598 61.786 62.300 0.140 0.000 0.846 142 V CB 1.340 33.211 31.823 0.080 0.000 1.031 142 V HN 0.879 nan 8.190 nan 0.000 0.441 143 E N 3.320 123.570 120.200 0.083 0.000 2.151 143 E HA 0.637 4.979 4.350 -0.014 0.000 0.275 143 E C -0.594 176.016 176.600 0.016 0.000 0.936 143 E CA -0.588 55.841 56.400 0.048 0.000 0.777 143 E CB 2.764 32.478 29.700 0.022 0.000 1.108 143 E HN 0.582 nan 8.360 nan 0.000 0.401 144 V N -0.159 119.744 119.914 -0.017 0.000 2.919 144 V HA 0.769 4.881 4.120 -0.014 0.000 0.316 144 V C -0.200 175.782 176.094 -0.188 0.000 1.077 144 V CA -0.548 61.667 62.300 -0.141 0.000 0.977 144 V CB 1.935 33.646 31.823 -0.186 0.000 1.039 144 V HN 0.577 nan 8.190 nan 0.000 0.441 145 S N 1.442 116.956 115.700 -0.310 0.000 2.704 145 S HA 0.848 5.310 4.470 -0.014 0.000 0.296 145 S C -1.498 172.946 174.600 -0.260 0.000 1.138 145 S CA -0.453 57.633 58.200 -0.190 0.000 0.875 145 S CB 1.827 64.970 63.200 -0.095 0.000 1.151 145 S HN 1.146 nan 8.310 nan 0.000 0.500 146 Y N 2.020 122.185 120.300 -0.225 0.000 2.265 146 Y HA 0.369 4.910 4.550 -0.015 0.000 0.324 146 Y C -1.484 174.404 175.900 -0.019 0.000 1.197 146 Y CA -1.384 56.637 58.100 -0.132 0.000 1.318 146 Y CB -0.026 38.387 38.460 -0.079 0.000 1.223 146 Y HN 0.817 nan 8.280 nan 0.000 0.419 147 M N 1.901 121.561 119.600 0.100 0.000 2.777 147 M HA 0.732 5.204 4.480 -0.014 0.000 0.307 147 M C -0.808 175.470 176.300 -0.037 0.000 1.228 147 M CA -0.815 54.471 55.300 -0.023 0.000 0.871 147 M CB 2.586 35.195 32.600 0.016 0.000 1.721 147 M HN 0.429 nan 8.290 nan 0.000 0.487 148 E N 1.441 121.617 120.200 -0.039 0.000 2.234 148 E HA 0.491 4.833 4.350 -0.014 0.000 0.266 148 E C -1.866 174.778 176.600 0.073 0.000 0.877 148 E CA -0.582 55.824 56.400 0.009 0.000 0.758 148 E CB 1.654 31.329 29.700 -0.042 0.000 1.170 148 E HN 0.874 nan 8.360 nan 0.000 0.415 149 I N 5.293 125.946 120.570 0.140 0.000 2.347 149 I HA 0.173 4.335 4.170 -0.014 0.000 0.283 149 I C -0.993 175.265 176.117 0.234 0.000 1.058 149 I CA -0.813 60.586 61.300 0.165 0.000 1.202 149 I CB 0.462 38.549 38.000 0.146 0.000 1.386 149 I HN 0.500 nan 8.210 nan 0.000 0.475 150 Y N 7.750 128.080 120.300 0.050 0.000 2.717 150 Y HA 0.312 4.854 4.550 -0.013 0.000 0.329 150 Y C 0.806 176.725 175.900 0.031 0.000 1.017 150 Y CA -1.086 57.027 58.100 0.022 0.000 1.275 150 Y CB 0.538 38.992 38.460 -0.010 0.000 1.109 150 Y HN 0.822 nan 8.280 nan 0.000 0.511 151 C N 3.763 122.920 119.300 -0.238 0.000 4.619 151 C HA -0.166 4.286 4.460 -0.014 0.000 0.304 151 C C 0.489 175.443 174.990 -0.059 0.000 1.281 151 C CA 0.851 59.736 59.018 -0.223 0.000 2.101 151 C CB -2.699 24.800 27.740 -0.403 0.000 1.221 151 C HN 1.066 nan 8.230 nan 0.000 0.760 152 E N -0.822 119.382 120.200 0.007 0.000 4.174 152 E HA -0.308 4.034 4.350 -0.014 0.000 0.374 152 E C 0.393 177.021 176.600 0.047 0.000 0.582 152 E CA 2.267 58.686 56.400 0.032 0.000 1.359 152 E CB -0.913 28.799 29.700 0.021 0.000 1.820 152 E HN 1.216 nan 8.360 nan 0.000 0.388 153 R N 0.324 120.857 120.500 0.055 0.000 2.410 153 R HA 0.547 4.879 4.340 -0.014 0.000 0.288 153 R C -0.403 175.939 176.300 0.070 0.000 1.051 153 R CA -0.443 55.696 56.100 0.065 0.000 1.021 153 R CB 1.312 31.665 30.300 0.087 0.000 1.032 153 R HN -0.055 nan 8.270 nan 0.000 0.481 154 V N 3.682 123.619 119.914 0.040 0.000 2.435 154 V HA 0.471 4.583 4.120 -0.014 0.000 0.290 154 V C 0.010 176.114 176.094 0.016 0.000 1.030 154 V CA -0.760 61.555 62.300 0.025 0.000 0.881 154 V CB 1.312 33.130 31.823 -0.009 0.000 0.983 154 V HN 0.793 nan 8.190 nan 0.000 0.445 155 R N 2.359 122.864 120.500 0.009 0.000 2.502 155 R HA 0.357 4.689 4.340 -0.014 0.000 0.300 155 R C -1.171 175.105 176.300 -0.041 0.000 0.984 155 R CA -0.670 55.422 56.100 -0.015 0.000 0.882 155 R CB 1.387 31.674 30.300 -0.020 0.000 1.180 155 R HN 0.804 nan 8.270 nan 0.000 0.444 156 D N 4.402 124.780 120.400 -0.038 0.000 2.346 156 D HA 0.026 4.658 4.640 -0.014 0.000 0.260 156 D C 0.679 176.936 176.300 -0.072 0.000 1.252 156 D CA -0.159 53.814 54.000 -0.044 0.000 0.895 156 D CB 1.038 41.824 40.800 -0.023 0.000 1.097 156 D HN 0.439 nan 8.370 nan 0.000 0.489 157 L N 3.654 124.802 121.223 -0.124 0.000 2.478 157 L HA 0.063 4.395 4.340 -0.014 0.000 0.223 157 L C 1.682 178.510 176.870 -0.071 0.000 1.140 157 L CA 0.799 55.535 54.840 -0.172 0.000 0.842 157 L CB -0.283 41.507 42.059 -0.450 0.000 0.953 157 L HN 0.600 nan 8.230 nan 0.000 0.452 158 L N -1.723 119.488 121.223 -0.020 0.000 2.664 158 L HA 0.185 4.517 4.340 -0.014 0.000 0.233 158 L C 0.837 177.708 176.870 0.003 0.000 1.113 158 L CA 0.222 55.073 54.840 0.018 0.000 0.896 158 L CB 0.109 42.194 42.059 0.043 0.000 1.163 158 L HN 0.293 nan 8.230 nan 0.000 0.497 159 N N 0.025 118.719 118.700 -0.010 0.000 2.646 159 N HA 0.163 4.895 4.740 -0.014 0.000 0.296 159 N C -2.110 173.391 175.510 -0.016 0.000 1.886 159 N CA -1.034 52.010 53.050 -0.009 0.000 0.855 159 N CB 0.996 39.480 38.487 -0.005 0.000 1.336 159 N HN -0.137 nan 8.380 nan 0.000 0.496 160 P HA -0.162 nan 4.420 nan 0.000 0.221 160 P C 0.367 177.655 177.300 -0.020 0.000 1.145 160 P CA 0.953 64.037 63.100 -0.027 0.000 0.795 160 P CB 0.063 31.744 31.700 -0.033 0.000 0.775 161 K N 0.254 120.645 120.400 -0.014 0.000 2.942 161 K HA -0.005 4.307 4.320 -0.014 0.000 0.249 161 K C 0.146 176.741 176.600 -0.009 0.000 0.911 161 K CA 0.405 56.686 56.287 -0.011 0.000 1.100 161 K CB -1.339 31.157 32.500 -0.008 0.000 0.952 161 K HN 0.264 nan 8.250 nan 0.000 0.467 165 N N 0.609 119.313 118.700 0.008 0.000 2.405 165 N HA 0.031 4.763 4.740 -0.014 0.000 0.175 165 N C 1.115 176.628 175.510 0.005 0.000 1.051 165 N CA 0.033 53.091 53.050 0.014 0.000 0.899 165 N CB -0.308 38.189 38.487 0.016 0.000 1.000 165 N HN 0.678 nan 8.380 nan 0.000 0.451 166 L N 1.710 122.930 121.223 -0.005 0.000 3.319 166 L HA -0.259 4.073 4.340 -0.014 0.000 0.534 166 L C 0.380 177.228 176.870 -0.038 0.000 1.001 166 L CA 0.307 55.134 54.840 -0.021 0.000 1.233 166 L CB -0.659 41.387 42.059 -0.022 0.000 1.030 166 L HN 0.417 nan 8.230 nan 0.000 0.588 167 R N 2.524 122.992 120.500 -0.054 0.000 2.438 167 R HA 0.460 4.791 4.340 -0.014 0.000 0.287 167 R C -0.345 175.849 176.300 -0.177 0.000 1.077 167 R CA -0.618 55.439 56.100 -0.071 0.000 1.034 167 R CB 1.103 31.373 30.300 -0.049 0.000 0.993 167 R HN 0.387 nan 8.270 nan 0.000 0.459 168 V N 5.934 125.744 119.914 -0.174 0.000 2.498 168 V HA 0.344 4.456 4.120 -0.014 0.000 0.279 168 V C 0.347 176.143 176.094 -0.497 0.000 1.048 168 V CA -0.230 61.830 62.300 -0.399 0.000 0.967 168 V CB 1.220 32.802 31.823 -0.401 0.000 0.988 168 V HN 0.786 nan 8.190 nan 0.000 0.473 169 R N 2.970 122.997 120.500 -0.788 0.000 2.939 169 R HA 0.668 5.000 4.340 -0.014 0.000 0.254 169 R C -0.932 175.174 176.300 -0.323 0.000 1.123 169 R CA -1.059 54.714 56.100 -0.545 0.000 1.020 169 R CB 1.609 31.418 30.300 -0.819 0.000 1.206 169 R HN 0.652 nan 8.270 nan 0.000 0.491 170 E N 0.510 120.812 120.200 0.170 0.000 2.402 170 E HA 0.151 4.492 4.350 -0.014 0.000 0.244 170 E C -1.396 175.411 176.600 0.345 0.000 0.945 170 E CA -0.423 56.186 56.400 0.349 0.000 0.774 170 E CB 0.192 30.236 29.700 0.574 0.000 1.296 170 E HN 0.447 nan 8.360 nan 0.000 0.414 171 H N 4.885 124.139 119.070 0.306 0.000 2.964 171 H HA 0.101 4.649 4.556 -0.014 0.000 0.328 171 H C -1.652 173.753 175.328 0.128 0.000 1.030 171 H CA -1.010 55.147 56.048 0.181 0.000 1.445 171 H CB 1.194 30.980 29.762 0.040 0.000 1.449 171 H HN 0.468 nan 8.280 nan 0.000 0.581 172 P HA -0.184 nan 4.420 nan 0.000 0.217 172 P C 0.495 177.817 177.300 0.037 0.000 1.148 172 P CA 1.556 64.621 63.100 -0.058 0.000 0.828 172 P CB 0.286 31.905 31.700 -0.134 0.000 0.783 173 L N -3.221 118.074 121.223 0.121 0.000 2.817 173 L HA 0.227 4.559 4.340 -0.014 0.000 0.248 173 L C 1.054 178.064 176.870 0.234 0.000 1.133 173 L CA 0.077 55.030 54.840 0.187 0.000 0.935 173 L CB 0.196 42.350 42.059 0.158 0.000 1.266 173 L HN -0.131 nan 8.230 nan 0.000 0.535 174 L N 0.545 121.981 121.223 0.354 0.000 3.255 174 L HA 0.466 4.798 4.340 -0.014 0.000 0.293 174 L C 0.902 177.849 176.870 0.128 0.000 1.302 174 L CA -0.404 54.505 54.840 0.115 0.000 0.977 174 L CB 0.476 42.402 42.059 -0.222 0.000 1.390 174 L HN 0.213 nan 8.230 nan 0.000 0.588 175 G N 1.935 110.844 108.800 0.182 0.000 2.791 175 G HA2 -0.242 3.710 3.960 -0.014 0.000 0.256 175 G HA3 -0.242 3.710 3.960 -0.014 0.000 0.256 175 G C -2.542 172.475 174.900 0.196 0.000 1.380 175 G CA -0.830 44.378 45.100 0.180 0.000 0.904 175 G HN 0.206 nan 8.290 nan 0.000 0.563 176 P HA 0.382 nan 4.420 nan 0.000 0.269 176 P C -0.784 176.486 177.300 -0.051 0.000 1.209 176 P CA 0.874 63.847 63.100 -0.213 0.000 0.776 176 P CB 0.496 31.748 31.700 -0.746 0.000 0.876 177 Y N -0.646 119.465 120.300 -0.314 0.000 2.521 177 Y HA 0.365 4.907 4.550 -0.014 0.000 0.326 177 Y C -1.732 174.057 175.900 -0.184 0.000 1.176 177 Y CA -1.571 56.411 58.100 -0.196 0.000 1.079 177 Y CB 0.349 38.745 38.460 -0.106 0.000 1.341 177 Y HN 0.222 nan 8.280 nan 0.000 0.456 178 V N 4.502 124.299 119.914 -0.194 0.000 2.356 178 V HA 0.290 4.402 4.120 -0.014 0.000 0.258 178 V C 0.095 176.135 176.094 -0.091 0.000 1.065 178 V CA 0.122 62.289 62.300 -0.222 0.000 0.935 178 V CB -0.163 31.597 31.823 -0.105 0.000 1.061 178 V HN 0.896 nan 8.190 nan 0.000 0.484 179 E N 5.050 125.114 120.200 -0.228 0.000 2.414 179 E HA 0.070 4.411 4.350 -0.014 0.000 0.263 179 E C 0.213 176.845 176.600 0.052 0.000 1.000 179 E CA 0.337 56.775 56.400 0.063 0.000 0.914 179 E CB 0.410 30.131 29.700 0.035 0.000 0.948 179 E HN 0.780 nan 8.360 nan 0.000 0.444 180 D N 0.650 121.105 120.400 0.093 0.000 2.911 180 D HA -0.175 4.457 4.640 -0.014 0.000 0.199 180 D C -0.242 176.077 176.300 0.032 0.000 1.041 180 D CA 0.595 54.625 54.000 0.050 0.000 1.013 180 D CB -0.710 40.108 40.800 0.031 0.000 1.093 180 D HN 0.461 nan 8.370 nan 0.000 0.431 181 L N 2.300 123.545 121.223 0.036 0.000 2.360 181 L HA 0.228 4.559 4.340 -0.014 0.000 0.276 181 L C 0.722 177.603 176.870 0.019 0.000 1.121 181 L CA 0.474 55.325 54.840 0.019 0.000 0.845 181 L CB 0.894 42.964 42.059 0.017 0.000 1.143 181 L HN 0.105 nan 8.230 nan 0.000 0.452 182 S N 5.173 120.878 115.700 0.007 0.000 2.580 182 S HA 0.374 4.836 4.470 -0.014 0.000 0.274 182 S C -0.224 174.373 174.600 -0.006 0.000 1.329 182 S CA -0.635 57.567 58.200 0.003 0.000 1.036 182 S CB 1.455 64.657 63.200 0.002 0.000 0.919 182 S HN 0.620 nan 8.310 nan 0.000 0.515 183 K N 1.814 122.210 120.400 -0.007 0.000 2.450 183 K HA 0.501 4.813 4.320 -0.014 0.000 0.257 183 K C -1.292 175.303 176.600 -0.007 0.000 0.953 183 K CA -0.212 56.065 56.287 -0.016 0.000 0.844 183 K CB 1.309 33.800 32.500 -0.016 0.000 1.103 183 K HN 0.653 nan 8.250 nan 0.000 0.429 184 L N 2.999 124.218 121.223 -0.008 0.000 2.294 184 L HA 0.548 4.880 4.340 -0.014 0.000 0.283 184 L C 0.028 176.916 176.870 0.030 0.000 1.015 184 L CA -1.215 53.631 54.840 0.009 0.000 0.831 184 L CB 1.741 43.806 42.059 0.010 0.000 1.217 184 L HN 0.645 nan 8.230 nan 0.000 0.420 185 A N 4.176 127.019 122.820 0.037 0.000 2.484 185 A HA 0.472 4.784 4.320 -0.014 0.000 0.268 185 A C 0.158 177.794 177.584 0.086 0.000 1.114 185 A CA -0.263 51.812 52.037 0.063 0.000 0.780 185 A CB -0.012 19.019 19.000 0.052 0.000 1.061 185 A HN 0.550 nan 8.150 nan 0.000 0.505 186 V N 1.028 121.027 119.914 0.142 0.000 2.769 186 V HA 0.832 4.944 4.120 -0.014 0.000 0.312 186 V C 0.475 176.720 176.094 0.252 0.000 1.058 186 V CA 0.029 62.428 62.300 0.164 0.000 0.952 186 V CB 1.551 33.492 31.823 0.196 0.000 1.019 186 V HN 0.986 nan 8.190 nan 0.000 0.445 187 T N -1.400 113.252 114.554 0.162 0.000 3.415 187 T HA 0.625 4.967 4.350 -0.014 0.000 0.282 187 T C 0.050 174.794 174.700 0.073 0.000 1.007 187 T CA 0.256 62.482 62.100 0.211 0.000 0.958 187 T CB -0.829 68.115 68.868 0.126 0.000 1.171 187 T HN 1.795 nan 8.240 nan 0.000 0.500 188 S N -0.397 115.110 115.700 -0.322 0.000 2.735 188 S HA 0.214 4.676 4.470 -0.014 0.000 0.279 188 S C -0.216 173.524 174.600 -1.433 0.000 0.989 188 S CA -0.895 56.794 58.200 -0.852 0.000 0.883 188 S CB 0.111 63.125 63.200 -0.309 0.000 1.117 188 S HN 0.067 nan 8.310 nan 0.000 0.458 189 Y N 2.186 121.727 120.300 -1.265 0.000 2.352 189 Y HA 0.054 4.594 4.550 -0.016 0.000 0.292 189 Y C 1.595 177.275 175.900 -0.366 0.000 1.136 189 Y CA 2.045 59.712 58.100 -0.720 0.000 1.227 189 Y CB -0.635 37.639 38.460 -0.311 0.000 0.991 189 Y HN 0.760 nan 8.280 nan 0.000 0.545 190 N N 0.371 118.811 118.700 -0.434 0.000 2.106 190 N HA -0.135 4.597 4.740 -0.014 0.000 0.188 190 N C 1.318 176.637 175.510 -0.319 0.000 1.029 190 N CA 1.820 54.653 53.050 -0.361 0.000 0.848 190 N CB -0.404 37.964 38.487 -0.197 0.000 1.007 190 N HN 0.334 nan 8.380 nan 0.000 0.423 191 D N -0.042 120.198 120.400 -0.266 0.000 2.219 191 D HA -0.025 4.607 4.640 -0.014 0.000 0.205 191 D C 1.574 177.789 176.300 -0.142 0.000 0.970 191 D CA 0.468 54.368 54.000 -0.167 0.000 0.851 191 D CB 0.104 40.836 40.800 -0.113 0.000 0.943 191 D HN 0.252 nan 8.370 nan 0.000 0.488 192 I N -0.017 120.434 120.570 -0.198 0.000 3.419 192 I HA -0.128 4.034 4.170 -0.014 0.000 0.286 192 I C 1.709 177.754 176.117 -0.120 0.000 1.268 192 I CA 0.539 61.809 61.300 -0.050 0.000 1.414 192 I CB 0.276 38.354 38.000 0.129 0.000 1.074 192 I HN -0.090 nan 8.210 nan 0.000 0.457 193 Q N 0.942 120.528 119.800 -0.356 0.000 2.163 193 Q HA -0.158 4.174 4.340 -0.014 0.000 0.198 193 Q C 1.531 177.417 176.000 -0.190 0.000 0.954 193 Q CA 1.676 57.236 55.803 -0.404 0.000 0.851 193 Q CB -0.045 28.255 28.738 -0.730 0.000 0.928 193 Q HN 0.446 nan 8.270 nan 0.000 0.459 194 D N 0.214 120.525 120.400 -0.149 0.000 2.097 194 D HA -0.152 4.480 4.640 -0.014 0.000 0.197 194 D C 1.902 178.197 176.300 -0.008 0.000 0.984 194 D CA 1.020 54.976 54.000 -0.074 0.000 0.826 194 D CB -0.283 40.477 40.800 -0.067 0.000 0.973 194 D HN 0.281 nan 8.370 nan 0.000 0.460 195 L N 0.219 121.452 121.223 0.018 0.000 2.137 195 L HA -0.214 4.118 4.340 -0.014 0.000 0.213 195 L C 2.636 179.619 176.870 0.188 0.000 1.085 195 L CA 0.891 55.787 54.840 0.093 0.000 0.760 195 L CB -0.276 41.844 42.059 0.102 0.000 0.893 195 L HN 0.048 nan 8.230 nan 0.000 0.434 196 M N -0.214 119.477 119.600 0.152 0.000 2.066 196 M HA -0.250 4.221 4.480 -0.014 0.000 0.259 196 M C 1.803 178.215 176.300 0.186 0.000 1.074 196 M CA 2.481 57.885 55.300 0.174 0.000 1.114 196 M CB -0.316 32.279 32.600 -0.008 0.000 1.306 196 M HN 0.265 nan 8.290 nan 0.000 0.411 197 D N -0.015 120.430 120.400 0.075 0.000 2.108 197 D HA -0.209 4.423 4.640 -0.014 0.000 0.190 197 D C 1.892 178.233 176.300 0.069 0.000 0.995 197 D CA 2.132 56.166 54.000 0.056 0.000 0.834 197 D CB -0.602 40.202 40.800 0.008 0.000 0.967 197 D HN 0.427 nan 8.370 nan 0.000 0.446 198 S N 0.055 115.788 115.700 0.054 0.000 2.423 198 S HA -0.160 4.302 4.470 -0.014 0.000 0.238 198 S C 2.131 176.764 174.600 0.055 0.000 1.028 198 S CA 1.338 59.562 58.200 0.041 0.000 1.000 198 S CB -1.072 62.147 63.200 0.031 0.000 0.797 198 S HN 0.400 nan 8.310 nan 0.000 0.487 199 G N 1.435 110.311 108.800 0.126 0.000 2.492 199 G HA2 -0.009 3.943 3.960 -0.014 0.000 0.214 199 G HA3 -0.009 3.943 3.960 -0.014 0.000 0.214 199 G C 1.432 176.355 174.900 0.038 0.000 1.147 199 G CA 0.243 45.405 45.100 0.104 0.000 0.809 199 G HN 0.449 nan 8.290 nan 0.000 0.533 200 N N 1.836 120.638 118.700 0.171 0.000 2.000 200 N HA -0.141 4.591 4.740 -0.014 0.000 0.197 200 N C 2.200 177.722 175.510 0.020 0.000 1.076 200 N CA 1.752 54.878 53.050 0.126 0.000 0.869 200 N CB -0.374 38.185 38.487 0.120 0.000 1.068 200 N HN 0.272 nan 8.380 nan 0.000 0.426 201 K N 1.010 121.418 120.400 0.014 0.000 2.444 201 K HA -0.069 4.243 4.320 -0.014 0.000 0.200 201 K C -0.428 176.149 176.600 -0.039 0.000 1.045 201 K CA 1.309 57.589 56.287 -0.012 0.000 0.934 201 K CB -2.009 30.486 32.500 -0.009 0.000 0.756 201 K HN 0.300 nan 8.250 nan 0.000 0.477 202 P HA -0.096 nan 4.420 nan 0.000 0.214 202 P C 0.015 177.253 177.300 -0.105 0.000 1.162 202 P CA 1.211 64.262 63.100 -0.081 0.000 0.879 202 P CB -0.306 31.331 31.700 -0.105 0.000 0.786 203 R N -0.069 120.357 120.500 -0.122 0.000 2.531 203 R HA -0.007 4.325 4.340 -0.014 0.000 0.269 203 R C 0.986 177.203 176.300 -0.138 0.000 0.898 203 R CA 0.575 56.600 56.100 -0.124 0.000 1.111 203 R CB -0.945 29.303 30.300 -0.085 0.000 0.865 203 R HN 0.315 nan 8.270 nan 0.000 0.427 210 M N 1.328 120.932 119.600 0.007 0.000 2.162 210 M HA 0.095 4.566 4.480 -0.014 0.000 0.286 210 M C 0.468 176.765 176.300 -0.004 0.000 1.006 210 M CA 0.299 55.599 55.300 0.001 0.000 1.047 210 M CB -0.630 31.970 32.600 0.000 0.000 1.341 210 M HN 0.841 nan 8.290 nan 0.000 0.407 211 N N 0.013 118.708 118.700 -0.008 0.000 2.477 211 N HA 0.202 4.934 4.740 -0.014 0.000 0.284 211 N C -0.672 174.829 175.510 -0.016 0.000 1.182 211 N CA -0.172 52.870 53.050 -0.013 0.000 0.949 211 N CB 1.001 39.481 38.487 -0.012 0.000 1.204 211 N HN 0.472 nan 8.380 nan 0.000 0.526 212 E N -0.619 119.568 120.200 -0.021 0.000 8.931 212 E HA -0.223 4.119 4.350 -0.014 0.000 0.466 212 E C -0.919 175.665 176.600 -0.028 0.000 1.268 212 E CA 0.980 57.365 56.400 -0.024 0.000 2.202 212 E CB -0.460 29.230 29.700 -0.017 0.000 1.018 212 E HN 0.615 nan 8.360 nan 0.000 0.378 213 T N 1.925 116.459 114.554 -0.033 0.000 2.097 213 T HA -0.184 4.158 4.350 -0.014 0.000 0.243 213 T C -0.021 174.663 174.700 -0.027 0.000 1.038 213 T CA 1.098 63.176 62.100 -0.037 0.000 1.640 213 T CB -0.200 68.656 68.868 -0.020 0.000 1.030 213 T HN 0.436 nan 8.240 nan 0.000 0.404 214 S N 3.878 119.556 115.700 -0.036 0.000 2.546 214 S HA 0.044 4.506 4.470 -0.014 0.000 0.290 214 S C 1.717 176.343 174.600 0.043 0.000 1.262 214 S CA -0.370 57.846 58.200 0.027 0.000 1.083 214 S CB 0.571 63.827 63.200 0.093 0.000 0.859 214 S HN 0.774 nan 8.310 nan 0.000 0.495 215 S N 3.470 119.184 115.700 0.023 0.000 2.392 215 S HA -0.184 4.278 4.470 -0.014 0.000 0.232 215 S C 1.669 176.240 174.600 -0.048 0.000 1.041 215 S CA 1.681 59.871 58.200 -0.017 0.000 1.026 215 S CB -0.262 62.926 63.200 -0.021 0.000 0.845 215 S HN 0.862 nan 8.310 nan 0.000 0.465 216 R N 1.598 122.092 120.500 -0.011 0.000 3.570 216 R HA 0.590 4.922 4.340 -0.014 0.000 0.233 216 R C -0.052 176.206 176.300 -0.070 0.000 1.492 216 R CA 0.057 56.095 56.100 -0.104 0.000 1.504 216 R CB -0.539 29.680 30.300 -0.134 0.000 1.314 216 R HN 0.456 nan 8.270 nan 0.000 0.687 217 S N 0.034 115.654 115.700 -0.133 0.000 2.546 217 S HA 0.532 4.994 4.470 -0.014 0.000 0.272 217 S C -1.055 173.403 174.600 -0.236 0.000 1.140 217 S CA -0.886 57.287 58.200 -0.045 0.000 0.920 217 S CB 1.156 64.450 63.200 0.158 0.000 1.083 217 S HN 0.598 nan 8.310 nan 0.000 0.476 218 H N 1.498 120.606 119.070 0.064 0.000 2.457 218 H HA 0.706 5.254 4.556 -0.013 0.000 0.335 218 H C -0.314 175.057 175.328 0.073 0.000 1.115 218 H CA -0.527 55.552 56.048 0.053 0.000 1.219 218 H CB 1.915 31.694 29.762 0.030 0.000 1.471 218 H HN 0.937 nan 8.280 nan 0.000 0.491 219 A N 4.052 126.998 122.820 0.209 0.000 2.431 219 A HA 0.409 4.720 4.320 -0.014 0.000 0.318 219 A C -0.362 177.416 177.584 0.323 0.000 1.330 219 A CA -0.620 51.544 52.037 0.212 0.000 0.804 219 A CB 0.201 19.318 19.000 0.195 0.000 1.135 219 A HN 0.407 nan 8.150 nan 0.000 0.483 220 V N 2.584 122.671 119.914 0.287 0.000 2.432 220 V HA 0.379 4.491 4.120 -0.014 0.000 0.275 220 V C -0.583 175.772 176.094 0.435 0.000 1.043 220 V CA -0.118 62.360 62.300 0.297 0.000 0.925 220 V CB 0.840 32.766 31.823 0.170 0.000 0.985 220 V HN 0.722 nan 8.190 nan 0.000 0.466 221 F N 5.639 125.711 119.950 0.204 0.000 2.445 221 F HA 0.524 5.044 4.527 -0.012 0.000 0.348 221 F C 0.022 175.843 175.800 0.034 0.000 1.125 221 F CA -0.487 57.542 58.000 0.049 0.000 0.983 221 F CB 0.956 39.761 39.000 -0.326 0.000 1.198 221 F HN 0.530 nan 8.300 nan 0.000 0.436 222 N N 6.576 125.216 118.700 -0.100 0.000 2.314 222 N HA 0.649 5.381 4.740 -0.014 0.000 0.304 222 N C -1.380 174.077 175.510 -0.087 0.000 1.073 222 N CA -0.821 52.228 53.050 -0.000 0.000 0.822 222 N CB 2.310 40.806 38.487 0.015 0.000 1.280 222 N HN 0.401 nan 8.380 nan 0.000 0.489 223 I N 2.301 122.905 120.570 0.057 0.000 2.436 223 I HA 0.329 4.491 4.170 -0.014 0.000 0.289 223 I C -0.520 175.647 176.117 0.084 0.000 1.010 223 I CA -0.712 60.627 61.300 0.066 0.000 1.098 223 I CB 1.882 39.963 38.000 0.136 0.000 1.266 223 I HN 0.367 nan 8.210 nan 0.000 0.434 224 I N 6.531 127.142 120.570 0.068 0.000 2.257 224 I HA 0.123 4.285 4.170 -0.014 0.000 0.290 224 I C -0.184 176.008 176.117 0.125 0.000 1.137 224 I CA -0.322 61.022 61.300 0.074 0.000 1.255 224 I CB -0.217 37.798 38.000 0.025 0.000 1.485 224 I HN 0.405 nan 8.210 nan 0.000 0.534 225 F N 5.520 125.441 119.950 -0.049 0.000 2.519 225 F HA 0.173 4.693 4.527 -0.012 0.000 0.375 225 F C 0.423 176.171 175.800 -0.086 0.000 1.084 225 F CA 0.007 57.947 58.000 -0.100 0.000 1.147 225 F CB 0.278 39.186 39.000 -0.154 0.000 1.088 225 F HN 0.242 nan 8.300 nan 0.000 0.555 226 T N 6.881 121.258 114.554 -0.294 0.000 2.772 226 T HA 0.325 4.667 4.350 -0.014 0.000 0.288 226 T C -0.439 173.986 174.700 -0.457 0.000 0.994 226 T CA -0.600 61.295 62.100 -0.341 0.000 0.951 226 T CB 0.965 69.743 68.868 -0.151 0.000 0.933 226 T HN 0.518 nan 8.240 nan 0.000 0.447 227 Q N 2.405 121.911 119.800 -0.490 0.000 2.293 227 Q HA 0.424 4.755 4.340 -0.014 0.000 0.261 227 Q C -0.454 175.361 176.000 -0.308 0.000 0.960 227 Q CA -0.812 54.744 55.803 -0.412 0.000 0.882 227 Q CB 1.802 30.311 28.738 -0.382 0.000 1.275 227 Q HN 0.313 nan 8.270 nan 0.000 0.445 228 K N 2.770 122.963 120.400 -0.344 0.000 2.450 228 K HA 0.390 4.702 4.320 -0.014 0.000 0.257 228 K C -0.902 175.550 176.600 -0.246 0.000 0.953 228 K CA -0.564 55.574 56.287 -0.248 0.000 0.844 228 K CB 2.113 34.489 32.500 -0.207 0.000 1.103 228 K HN 0.422 nan 8.250 nan 0.000 0.429 229 R N 1.581 121.980 120.500 -0.169 0.000 2.310 229 R HA 0.323 4.655 4.340 -0.014 0.000 0.324 229 R C -0.297 175.947 176.300 -0.093 0.000 0.955 229 R CA -0.150 55.872 56.100 -0.129 0.000 0.830 229 R CB 0.500 30.743 30.300 -0.094 0.000 1.154 229 R HN 0.829 nan 8.270 nan 0.000 0.458 230 H N 1.376 120.396 119.070 -0.084 0.000 2.559 230 H HA 0.607 5.155 4.556 -0.014 0.000 0.343 230 H C -0.821 174.481 175.328 -0.044 0.000 1.209 230 H CA -0.669 55.342 56.048 -0.061 0.000 1.287 230 H CB 1.534 31.260 29.762 -0.060 0.000 1.650 230 H HN 0.659 nan 8.280 nan 0.000 0.567 231 D N -0.793 119.587 120.400 -0.034 0.000 2.711 231 D HA 0.371 5.003 4.640 -0.014 0.000 0.204 231 D C -0.795 175.492 176.300 -0.020 0.000 1.257 231 D CA 0.120 54.105 54.000 -0.025 0.000 0.808 231 D CB 1.059 41.846 40.800 -0.022 0.000 1.780 231 D HN 0.932 nan 8.370 nan 0.000 0.537 232 A N 3.322 126.132 122.820 -0.016 0.000 2.489 232 A HA 0.482 4.794 4.320 -0.014 0.000 0.289 232 A C 0.208 177.785 177.584 -0.012 0.000 1.216 232 A CA 0.586 52.615 52.037 -0.013 0.000 0.883 232 A CB 0.113 19.106 19.000 -0.011 0.000 1.110 232 A HN 0.438 nan 8.150 nan 0.000 0.523 236 I N -1.548 119.007 120.570 -0.026 0.000 2.750 236 I HA 0.826 4.988 4.170 -0.014 0.000 0.308 236 I C 0.403 176.497 176.117 -0.039 0.000 1.016 236 I CA -0.808 60.473 61.300 -0.031 0.000 1.098 236 I CB 0.940 38.922 38.000 -0.030 0.000 1.279 236 I HN 0.162 nan 8.210 nan 0.000 0.454 237 T N 1.034 115.561 114.554 -0.046 0.000 2.771 237 T HA 0.508 4.849 4.350 -0.014 0.000 0.291 237 T C 0.369 175.030 174.700 -0.065 0.000 0.954 237 T CA -0.488 61.576 62.100 -0.059 0.000 1.045 237 T CB 0.235 69.062 68.868 -0.068 0.000 0.917 237 T HN 0.867 nan 8.240 nan 0.000 0.484 238 T N 1.078 115.590 114.554 -0.070 0.000 2.889 238 T HA 0.455 4.797 4.350 -0.014 0.000 0.291 238 T C -0.302 174.340 174.700 -0.097 0.000 0.995 238 T CA -0.956 61.100 62.100 -0.073 0.000 1.092 238 T CB 1.223 70.052 68.868 -0.064 0.000 0.954 238 T HN 0.882 nan 8.240 nan 0.000 0.506 239 E N 1.367 121.510 120.200 -0.096 0.000 2.224 239 E HA 0.517 4.859 4.350 -0.014 0.000 0.265 239 E C -1.308 175.222 176.600 -0.117 0.000 0.878 239 E CA -1.034 55.296 56.400 -0.117 0.000 0.759 239 E CB 1.197 30.835 29.700 -0.105 0.000 1.164 239 E HN 0.468 nan 8.360 nan 0.000 0.414 240 K N 3.456 123.769 120.400 -0.146 0.000 2.541 240 K HA 0.383 4.695 4.320 -0.014 0.000 0.250 240 K C -1.929 174.563 176.600 -0.180 0.000 0.950 240 K CA -0.688 55.514 56.287 -0.142 0.000 0.805 240 K CB 1.923 34.343 32.500 -0.134 0.000 1.166 240 K HN 0.341 nan 8.250 nan 0.000 0.430 241 V N 2.695 122.526 119.914 -0.137 0.000 2.667 241 V HA 0.637 4.749 4.120 -0.014 0.000 0.308 241 V C -0.599 175.458 176.094 -0.061 0.000 1.048 241 V CA -0.756 61.467 62.300 -0.128 0.000 0.928 241 V CB 2.062 33.830 31.823 -0.091 0.000 1.004 241 V HN 0.858 nan 8.190 nan 0.000 0.444 242 S N 3.033 118.727 115.700 -0.009 0.000 2.521 242 S HA 0.554 5.016 4.470 -0.014 0.000 0.295 242 S C -0.698 173.972 174.600 0.116 0.000 1.098 242 S CA -0.854 57.398 58.200 0.088 0.000 0.999 242 S CB 1.699 65.009 63.200 0.182 0.000 1.034 242 S HN 0.710 nan 8.310 nan 0.000 0.483 243 K N 2.800 123.266 120.400 0.110 0.000 2.213 243 K HA 0.534 4.846 4.320 -0.014 0.000 0.270 243 K C -1.305 175.371 176.600 0.128 0.000 1.002 243 K CA -0.519 55.830 56.287 0.103 0.000 0.868 243 K CB 0.492 33.038 32.500 0.077 0.000 1.093 243 K HN 0.631 nan 8.250 nan 0.000 0.454 244 I N 3.206 123.853 120.570 0.129 0.000 2.359 244 I HA 0.143 4.305 4.170 -0.014 0.000 0.284 244 I C -0.476 175.733 176.117 0.153 0.000 1.018 244 I CA -0.556 60.829 61.300 0.141 0.000 1.173 244 I CB 1.860 39.940 38.000 0.135 0.000 1.326 244 I HN 0.467 nan 8.210 nan 0.000 0.462 245 S N 7.629 123.421 115.700 0.153 0.000 2.420 245 S HA 0.558 5.020 4.470 -0.014 0.000 0.313 245 S C -0.248 174.464 174.600 0.186 0.000 1.079 245 S CA -0.513 57.787 58.200 0.167 0.000 1.104 245 S CB 0.476 63.762 63.200 0.144 0.000 0.969 245 S HN 0.373 nan 8.310 nan 0.000 0.471 246 L N 4.667 126.014 121.223 0.207 0.000 2.301 246 L HA 0.602 4.934 4.340 -0.014 0.000 0.278 246 L C -0.019 176.970 176.870 0.199 0.000 1.022 246 L CA -0.825 54.115 54.840 0.167 0.000 0.854 246 L CB 1.036 43.149 42.059 0.090 0.000 1.226 246 L HN 0.398 nan 8.230 nan 0.000 0.429 247 V N -0.025 120.024 119.914 0.225 0.000 2.850 247 V HA 0.565 4.676 4.120 -0.014 0.000 0.315 247 V C -0.819 175.415 176.094 0.232 0.000 1.064 247 V CA -0.374 62.072 62.300 0.243 0.000 0.979 247 V CB 2.263 34.227 31.823 0.236 0.000 1.039 247 V HN 0.732 nan 8.190 nan 0.000 0.452 248 D N 3.824 124.357 120.400 0.222 0.000 2.432 248 D HA 0.280 4.912 4.640 -0.014 0.000 0.265 248 D C -0.278 176.127 176.300 0.175 0.000 1.160 248 D CA -0.387 53.719 54.000 0.176 0.000 0.911 248 D CB 1.123 42.016 40.800 0.154 0.000 1.052 248 D HN 0.437 nan 8.370 nan 0.000 0.508 249 L N 1.529 122.874 121.223 0.203 0.000 2.435 249 L HA 0.262 4.594 4.340 -0.014 0.000 0.258 249 L C 1.272 178.127 176.870 -0.026 0.000 1.257 249 L CA 0.027 55.000 54.840 0.221 0.000 0.823 249 L CB -0.241 41.930 42.059 0.186 0.000 1.111 249 L HN 0.385 nan 8.230 nan 0.000 0.543 250 A N -0.327 122.350 122.820 -0.239 0.000 2.271 250 A HA 0.592 4.904 4.320 -0.014 0.000 0.288 250 A C 0.427 177.861 177.584 -0.250 0.000 1.094 250 A CA -0.045 51.768 52.037 -0.373 0.000 0.828 250 A CB -0.090 18.518 19.000 -0.653 0.000 1.091 250 A HN 0.792 nan 8.150 nan 0.000 0.493 251 G N 0.312 108.994 108.800 -0.197 0.000 2.254 251 G HA2 0.326 4.278 3.960 -0.014 0.000 0.253 251 G HA3 0.326 4.278 3.960 -0.014 0.000 0.253 251 G C 0.863 175.636 174.900 -0.212 0.000 1.246 251 G CA 0.433 45.429 45.100 -0.173 0.000 0.946 251 G HN 1.402 nan 8.290 nan 0.000 0.474 252 S N 1.742 117.268 115.700 -0.291 0.000 2.894 252 S HA 0.138 4.600 4.470 -0.014 0.000 0.231 252 S C 0.711 175.224 174.600 -0.145 0.000 0.971 252 S CA 0.508 58.522 58.200 -0.309 0.000 1.005 252 S CB -1.011 61.904 63.200 -0.475 0.000 0.799 252 S HN 1.357 nan 8.310 nan 0.000 0.527 271 I N 1.432 121.902 120.570 -0.167 0.000 3.039 271 I HA 0.138 4.299 4.170 -0.014 0.000 0.270 271 I C -0.140 175.918 176.117 -0.098 0.000 1.150 271 I CA 0.450 61.688 61.300 -0.104 0.000 1.448 271 I CB 0.174 38.125 38.000 -0.081 0.000 1.197 271 I HN 0.132 nan 8.210 nan 0.000 0.450 272 N N 2.137 120.753 118.700 -0.139 0.000 2.693 272 N HA -0.215 4.517 4.740 -0.014 0.000 0.255 272 N C 0.401 175.916 175.510 0.008 0.000 0.975 272 N CA 0.479 53.489 53.050 -0.067 0.000 0.792 272 N CB -0.380 38.034 38.487 -0.120 0.000 0.931 272 N HN 0.213 nan 8.380 nan 0.000 0.541 273 K N -0.961 119.433 120.400 -0.011 0.000 2.616 273 K HA 0.026 4.338 4.320 -0.014 0.000 0.192 273 K C 1.675 178.277 176.600 0.004 0.000 1.031 273 K CA 0.770 57.055 56.287 -0.003 0.000 1.004 273 K CB -0.294 32.199 32.500 -0.011 0.000 0.810 273 K HN 0.559 nan 8.250 nan 0.000 0.497 274 S N 0.924 116.641 115.700 0.027 0.000 2.338 274 S HA -0.132 4.329 4.470 -0.014 0.000 0.218 274 S C 2.039 176.615 174.600 -0.041 0.000 1.032 274 S CA 0.625 58.803 58.200 -0.037 0.000 0.999 274 S CB -0.649 62.486 63.200 -0.108 0.000 0.905 274 S HN 0.294 nan 8.310 nan 0.000 0.439 275 L N 1.359 122.626 121.223 0.073 0.000 2.079 275 L HA -0.129 4.203 4.340 -0.014 0.000 0.210 275 L C 2.893 179.774 176.870 0.018 0.000 1.081 275 L CA 2.001 56.880 54.840 0.065 0.000 0.752 275 L CB -0.739 41.377 42.059 0.096 0.000 0.896 275 L HN 0.489 nan 8.230 nan 0.000 0.433 276 T N -1.950 112.612 114.554 0.013 0.000 2.821 276 T HA -0.170 4.172 4.350 -0.014 0.000 0.267 276 T C 1.712 176.429 174.700 0.029 0.000 1.046 276 T CA 1.903 64.016 62.100 0.023 0.000 1.139 276 T CB -0.180 68.698 68.868 0.018 0.000 0.871 276 T HN 0.443 nan 8.240 nan 0.000 0.454 277 T N 2.606 117.158 114.554 -0.002 0.000 2.915 277 T HA 0.061 4.403 4.350 -0.014 0.000 0.269 277 T C 1.791 176.465 174.700 -0.044 0.000 1.071 277 T CA 0.462 62.546 62.100 -0.027 0.000 1.132 277 T CB -0.161 68.677 68.868 -0.050 0.000 0.878 277 T HN 0.181 nan 8.240 nan 0.000 0.479 278 L N 1.035 122.237 121.223 -0.035 0.000 1.976 278 L HA -0.017 4.315 4.340 -0.014 0.000 0.209 278 L C 3.015 179.923 176.870 0.064 0.000 1.071 278 L CA 2.141 56.958 54.840 -0.038 0.000 0.746 278 L CB -1.810 40.234 42.059 -0.025 0.000 0.890 278 L HN 0.345 nan 8.230 nan 0.000 0.432 279 G N 0.308 109.222 108.800 0.190 0.000 2.656 279 G HA2 -0.362 3.590 3.960 -0.014 0.000 0.223 279 G HA3 -0.362 3.590 3.960 -0.014 0.000 0.223 279 G C 1.727 176.737 174.900 0.183 0.000 1.130 279 G CA 1.371 46.726 45.100 0.425 0.000 0.758 279 G HN 0.402 nan 8.290 nan 0.000 0.608 280 K N -0.005 120.443 120.400 0.081 0.000 2.025 280 K HA 0.019 4.331 4.320 -0.014 0.000 0.207 280 K C 2.729 179.308 176.600 -0.036 0.000 1.049 280 K CA 1.382 57.673 56.287 0.006 0.000 0.933 280 K CB -0.427 32.057 32.500 -0.026 0.000 0.714 280 K HN 0.380 nan 8.250 nan 0.000 0.438 281 V N -0.007 119.866 119.914 -0.068 0.000 2.379 281 V HA -0.162 3.950 4.120 -0.014 0.000 0.245 281 V C 1.931 178.001 176.094 -0.041 0.000 1.044 281 V CA 1.263 63.496 62.300 -0.110 0.000 1.036 281 V CB -0.423 31.235 31.823 -0.275 0.000 0.664 281 V HN 0.054 nan 8.190 nan 0.000 0.453 282 I N 2.365 122.935 120.570 -0.001 0.000 2.248 282 I HA -0.144 4.018 4.170 -0.014 0.000 0.248 282 I C 1.889 178.016 176.117 0.017 0.000 1.107 282 I CA 1.419 62.745 61.300 0.043 0.000 1.373 282 I CB -0.887 37.198 38.000 0.143 0.000 1.055 282 I HN 0.614 nan 8.210 nan 0.000 0.418 283 S N 0.593 116.289 115.700 -0.006 0.000 2.633 283 S HA 0.501 4.963 4.470 -0.014 0.000 0.257 283 S C 0.900 175.500 174.600 0.001 0.000 1.265 283 S CA -0.439 57.746 58.200 -0.025 0.000 0.980 283 S CB 0.101 63.279 63.200 -0.037 0.000 1.017 283 S HN 0.702 nan 8.310 nan 0.000 0.577 284 A N -0.247 122.575 122.820 0.004 0.000 2.251 284 A HA -0.097 4.215 4.320 -0.014 0.000 0.283 284 A C 0.490 178.096 177.584 0.037 0.000 1.415 284 A CA 0.155 52.205 52.037 0.022 0.000 0.742 284 A CB -2.078 16.937 19.000 0.025 0.000 1.151 284 A HN 0.536 nan 8.150 nan 0.000 0.354 285 L N -0.322 120.921 121.223 0.033 0.000 2.557 285 L HA 0.808 5.140 4.340 -0.014 0.000 0.153 285 L C 1.422 178.322 176.870 0.050 0.000 1.415 285 L CA 1.365 56.233 54.840 0.046 0.000 2.707 285 L CB -1.468 40.614 42.059 0.039 0.000 2.796 285 L HN 1.879 nan 8.230 nan 0.000 0.799 304 I N -0.788 119.527 120.570 -0.425 0.000 2.497 304 I HA 0.441 4.603 4.170 -0.014 0.000 0.284 304 I C -3.048 172.836 176.117 -0.388 0.000 1.060 304 I CA -2.096 58.977 61.300 -0.379 0.000 1.071 304 I CB 1.012 39.089 38.000 0.129 0.000 1.216 304 I HN 0.320 nan 8.210 nan 0.000 0.442 305 P HA 0.124 nan 4.420 nan 0.000 0.235 305 P C 0.262 177.526 177.300 -0.059 0.000 1.670 305 P CA 0.223 63.161 63.100 -0.270 0.000 1.017 305 P CB -0.378 31.177 31.700 -0.243 0.000 1.945 306 Y N 1.146 121.362 120.300 -0.141 0.000 2.274 306 Y HA -0.163 4.379 4.550 -0.013 0.000 0.290 306 Y C 2.007 177.864 175.900 -0.071 0.000 1.145 306 Y CA 1.385 59.448 58.100 -0.061 0.000 1.203 306 Y CB 0.027 38.483 38.460 -0.006 0.000 0.984 306 Y HN 0.097 nan 8.280 nan 0.000 0.533 307 R N -0.142 120.330 120.500 -0.047 0.000 2.317 307 R HA 0.015 4.346 4.340 -0.014 0.000 0.208 307 R C 0.584 176.793 176.300 -0.152 0.000 0.914 307 R CA 0.351 56.285 56.100 -0.276 0.000 1.060 307 R CB -0.219 29.784 30.300 -0.495 0.000 1.015 307 R HN 0.409 nan 8.270 nan 0.000 0.498 308 D N 1.290 121.646 120.400 -0.073 0.000 2.363 308 D HA -0.032 4.599 4.640 -0.014 0.000 0.226 308 D C 0.025 176.308 176.300 -0.029 0.000 1.020 308 D CA 0.635 54.606 54.000 -0.048 0.000 0.892 308 D CB 0.450 41.227 40.800 -0.038 0.000 0.900 308 D HN 0.137 nan 8.370 nan 0.000 0.531 309 S N -1.414 114.280 115.700 -0.009 0.000 2.563 309 S HA 0.133 4.595 4.470 -0.014 0.000 0.279 309 S C 0.808 175.461 174.600 0.088 0.000 1.155 309 S CA -0.802 57.405 58.200 0.013 0.000 0.928 309 S CB 1.408 64.583 63.200 -0.042 0.000 1.107 309 S HN -0.209 nan 8.310 nan 0.000 0.462 310 V N 3.425 123.410 119.914 0.119 0.000 2.313 310 V HA -0.222 3.890 4.120 -0.014 0.000 0.253 310 V C 2.421 178.549 176.094 0.057 0.000 1.070 310 V CA 2.711 65.106 62.300 0.158 0.000 1.057 310 V CB -0.898 30.973 31.823 0.079 0.000 0.653 310 V HN 0.870 nan 8.190 nan 0.000 0.450 311 L N -0.231 120.953 121.223 -0.065 0.000 2.027 311 L HA -0.118 4.213 4.340 -0.014 0.000 0.206 311 L C 2.590 179.381 176.870 -0.133 0.000 1.074 311 L CA 2.824 57.565 54.840 -0.166 0.000 0.745 311 L CB -1.173 40.642 42.059 -0.406 0.000 0.898 311 L HN 0.404 nan 8.230 nan 0.000 0.433 312 T N -1.837 112.635 114.554 -0.137 0.000 2.788 312 T HA -0.249 4.093 4.350 -0.014 0.000 0.268 312 T C 1.557 176.199 174.700 -0.097 0.000 1.044 312 T CA 1.643 63.608 62.100 -0.225 0.000 1.139 312 T CB -0.523 68.178 68.868 -0.278 0.000 0.867 312 T HN 0.615 nan 8.240 nan 0.000 0.454 313 W N 1.405 122.636 121.300 -0.114 0.000 2.380 313 W HA 0.118 4.770 4.660 -0.014 0.000 0.317 313 W C 2.008 178.565 176.519 0.063 0.000 1.196 313 W CA 0.545 57.915 57.345 0.042 0.000 1.307 313 W CB -1.164 28.316 29.460 0.034 0.000 1.157 313 W HN 0.270 nan 8.180 nan 0.000 0.483 314 L N 0.600 121.836 121.223 0.022 0.000 1.956 314 L HA -0.206 4.126 4.340 -0.014 0.000 0.216 314 L C 1.770 178.621 176.870 -0.031 0.000 1.073 314 L CA 1.752 56.495 54.840 -0.161 0.000 0.762 314 L CB -0.815 41.156 42.059 -0.145 0.000 0.889 314 L HN -0.091 nan 8.230 nan 0.000 0.433 315 L N 0.480 121.698 121.223 -0.008 0.000 2.855 315 L HA -0.011 4.321 4.340 -0.014 0.000 0.245 315 L C 1.968 178.894 176.870 0.092 0.000 1.276 315 L CA -0.110 54.743 54.840 0.021 0.000 1.118 315 L CB -0.523 41.516 42.059 -0.033 0.000 1.444 315 L HN 0.320 nan 8.230 nan 0.000 0.440 316 R N 0.568 121.194 120.500 0.210 0.000 2.091 316 R HA -0.181 4.151 4.340 -0.014 0.000 0.238 316 R C 1.790 178.332 176.300 0.404 0.000 1.136 316 R CA 1.433 57.842 56.100 0.515 0.000 0.959 316 R CB 0.183 30.809 30.300 0.543 0.000 0.856 316 R HN 0.357 nan 8.270 nan 0.000 0.437 317 E N 0.530 120.862 120.200 0.220 0.000 2.208 317 E HA -0.041 4.301 4.350 -0.014 0.000 0.193 317 E C 0.183 176.879 176.600 0.159 0.000 0.988 317 E CA 0.377 56.875 56.400 0.165 0.000 0.828 317 E CB -0.101 29.672 29.700 0.123 0.000 0.763 317 E HN 0.447 nan 8.360 nan 0.000 0.478 322 N N 0.245 119.006 118.700 0.102 0.000 2.466 322 N HA 0.498 5.230 4.740 -0.014 0.000 0.263 322 N C -0.319 175.273 175.510 0.136 0.000 1.178 322 N CA 0.792 53.910 53.050 0.113 0.000 0.983 322 N CB 0.434 38.981 38.487 0.101 0.000 1.331 322 N HN 0.756 nan 8.380 nan 0.000 0.500 323 S N 2.099 117.883 115.700 0.140 0.000 2.611 323 S HA 0.419 4.880 4.470 -0.014 0.000 0.270 323 S C -1.890 172.786 174.600 0.126 0.000 1.131 323 S CA -0.893 57.399 58.200 0.153 0.000 0.826 323 S CB 0.630 63.919 63.200 0.148 0.000 1.095 323 S HN 0.429 nan 8.310 nan 0.000 0.461 324 R N 2.434 123.013 120.500 0.133 0.000 2.287 324 R HA 0.432 4.764 4.340 -0.014 0.000 0.316 324 R C -0.743 175.633 176.300 0.128 0.000 1.050 324 R CA -0.317 55.845 56.100 0.103 0.000 0.983 324 R CB 0.604 30.969 30.300 0.109 0.000 1.140 324 R HN 0.646 nan 8.270 nan 0.000 0.528 325 T N 1.209 115.840 114.554 0.129 0.000 2.907 325 T HA 0.681 5.023 4.350 -0.014 0.000 0.284 325 T C -0.465 174.296 174.700 0.102 0.000 1.004 325 T CA -0.349 61.844 62.100 0.154 0.000 1.063 325 T CB 1.591 70.594 68.868 0.226 0.000 0.992 325 T HN 0.565 nan 8.240 nan 0.000 0.483 326 A N 3.384 126.238 122.820 0.057 0.000 2.371 326 A HA 0.803 5.115 4.320 -0.014 0.000 0.311 326 A C -0.756 176.664 177.584 -0.272 0.000 1.068 326 A CA -0.757 51.251 52.037 -0.048 0.000 0.744 326 A CB 1.355 20.333 19.000 -0.037 0.000 1.239 326 A HN 0.835 nan 8.150 nan 0.000 0.435 327 M N 3.454 122.838 119.600 -0.360 0.000 2.190 327 M HA 0.561 5.033 4.480 -0.014 0.000 0.312 327 M C -1.925 174.167 176.300 -0.347 0.000 0.990 327 M CA -0.561 54.313 55.300 -0.709 0.000 0.927 327 M CB 1.448 33.594 32.600 -0.756 0.000 1.571 327 M HN 0.375 nan 8.290 nan 0.000 0.427 328 V N 4.698 124.434 119.914 -0.296 0.000 2.328 328 V HA 0.581 4.693 4.120 -0.014 0.000 0.278 328 V C 0.153 176.196 176.094 -0.084 0.000 1.021 328 V CA -0.732 61.493 62.300 -0.125 0.000 0.838 328 V CB 0.988 32.772 31.823 -0.064 0.000 0.999 328 V HN 0.914 nan 8.190 nan 0.000 0.447 329 A N 4.459 127.224 122.820 -0.092 0.000 2.309 329 A HA 0.784 5.096 4.320 -0.014 0.000 0.290 329 A C 0.517 178.092 177.584 -0.016 0.000 1.206 329 A CA -0.165 51.858 52.037 -0.023 0.000 0.850 329 A CB 0.527 19.454 19.000 -0.121 0.000 1.118 329 A HN 1.200 nan 8.150 nan 0.000 0.523 330 A N 3.629 126.467 122.820 0.030 0.000 2.309 330 A HA 0.621 4.933 4.320 -0.014 0.000 0.290 330 A C -0.256 177.325 177.584 -0.005 0.000 1.206 330 A CA -0.251 51.789 52.037 0.004 0.000 0.850 330 A CB -0.138 18.868 19.000 0.010 0.000 1.118 330 A HN 0.820 nan 8.150 nan 0.000 0.523 331 L N 2.278 123.483 121.223 -0.030 0.000 2.334 331 L HA 0.582 4.913 4.340 -0.014 0.000 0.276 331 L C 0.635 177.470 176.870 -0.057 0.000 1.014 331 L CA -0.591 54.229 54.840 -0.034 0.000 0.815 331 L CB 2.113 44.150 42.059 -0.036 0.000 1.268 331 L HN 0.679 nan 8.230 nan 0.000 0.428 332 S N 2.790 118.464 115.700 -0.044 0.000 2.508 332 S HA 0.427 4.889 4.470 -0.014 0.000 0.284 332 S C -1.594 172.964 174.600 -0.071 0.000 1.192 332 S CA -1.308 56.860 58.200 -0.054 0.000 1.070 332 S CB 1.311 64.497 63.200 -0.022 0.000 1.004 332 S HN 0.532 nan 8.310 nan 0.000 0.493 333 P HA 0.122 nan 4.420 nan 0.000 0.233 333 P C 0.406 177.693 177.300 -0.021 0.000 1.167 333 P CA 0.222 63.186 63.100 -0.226 0.000 0.770 333 P CB -0.240 31.107 31.700 -0.589 0.000 0.837 334 A N 1.755 124.638 122.820 0.105 0.000 2.540 334 A HA 0.020 4.332 4.320 -0.014 0.000 0.239 334 A C 1.072 178.691 177.584 0.058 0.000 1.061 334 A CA 0.236 52.395 52.037 0.203 0.000 0.758 334 A CB -0.070 19.012 19.000 0.136 0.000 0.991 334 A HN 0.109 nan 8.150 nan 0.000 0.502 335 D N 2.322 122.759 120.400 0.062 0.000 2.149 335 D HA -0.208 4.424 4.640 -0.014 0.000 0.201 335 D C 1.449 177.604 176.300 -0.242 0.000 0.972 335 D CA 1.337 55.337 54.000 0.001 0.000 0.835 335 D CB -0.679 40.158 40.800 0.062 0.000 0.966 335 D HN 0.703 nan 8.370 nan 0.000 0.476 336 I N -2.026 118.377 120.570 -0.278 0.000 3.164 336 I HA -0.003 4.159 4.170 -0.014 0.000 0.278 336 I C 0.055 175.658 176.117 -0.857 0.000 1.320 336 I CA 0.802 61.782 61.300 -0.533 0.000 1.422 336 I CB -0.619 37.254 38.000 -0.212 0.000 1.066 336 I HN -0.193 nan 8.210 nan 0.000 0.503 337 N N -0.245 118.071 118.700 -0.639 0.000 2.238 337 N HA 0.096 4.828 4.740 -0.014 0.000 0.235 337 N C 0.855 176.267 175.510 -0.163 0.000 1.209 337 N CA -0.294 52.529 53.050 -0.377 0.000 0.879 337 N CB 0.199 38.612 38.487 -0.123 0.000 1.136 337 N HN 0.364 nan 8.380 nan 0.000 0.517 338 Y N 0.714 121.055 120.300 0.068 0.000 1.980 338 Y HA -0.391 4.152 4.550 -0.012 0.000 0.249 338 Y C 1.610 177.555 175.900 0.075 0.000 1.215 338 Y CA 1.176 59.320 58.100 0.073 0.000 1.075 338 Y CB -1.532 36.969 38.460 0.068 0.000 0.894 338 Y HN 0.059 nan 8.280 nan 0.000 0.503 339 D N 0.052 120.839 120.400 0.644 0.000 2.087 339 D HA -0.152 4.480 4.640 -0.014 0.000 0.192 339 D C 2.034 178.468 176.300 0.223 0.000 0.993 339 D CA 1.666 55.846 54.000 0.300 0.000 0.828 339 D CB -0.418 40.512 40.800 0.216 0.000 0.968 339 D HN 0.405 nan 8.370 nan 0.000 0.448 340 E N 0.447 120.774 120.200 0.212 0.000 2.070 340 E HA -0.136 4.206 4.350 -0.014 0.000 0.197 340 E C 2.272 178.937 176.600 0.109 0.000 1.004 340 E CA 1.154 57.631 56.400 0.128 0.000 0.805 340 E CB -0.839 28.911 29.700 0.083 0.000 0.744 340 E HN 0.297 nan 8.360 nan 0.000 0.451 341 T N 1.717 116.331 114.554 0.099 0.000 2.788 341 T HA -0.142 4.200 4.350 -0.014 0.000 0.268 341 T C 1.931 176.679 174.700 0.080 0.000 1.044 341 T CA 1.181 63.326 62.100 0.075 0.000 1.139 341 T CB -0.282 68.624 68.868 0.063 0.000 0.867 341 T HN 0.071 nan 8.240 nan 0.000 0.454 342 L N 1.155 122.450 121.223 0.120 0.000 2.056 342 L HA 0.054 4.386 4.340 -0.014 0.000 0.207 342 L C 2.545 179.458 176.870 0.071 0.000 1.078 342 L CA 1.847 56.753 54.840 0.110 0.000 0.749 342 L CB -1.132 41.031 42.059 0.173 0.000 0.901 342 L HN 0.186 nan 8.230 nan 0.000 0.433 343 S N -0.970 114.807 115.700 0.128 0.000 2.377 343 S HA -0.292 4.170 4.470 -0.014 0.000 0.224 343 S C 1.989 176.713 174.600 0.207 0.000 1.042 343 S CA 2.465 60.776 58.200 0.185 0.000 1.086 343 S CB -0.853 62.466 63.200 0.198 0.000 0.995 343 S HN 0.694 nan 8.310 nan 0.000 0.428 344 T N 3.303 117.968 114.554 0.185 0.000 2.592 344 T HA -0.196 4.145 4.350 -0.014 0.000 0.267 344 T C 1.772 176.477 174.700 0.008 0.000 1.060 344 T CA 1.988 64.198 62.100 0.184 0.000 1.167 344 T CB -0.878 68.092 68.868 0.171 0.000 0.863 344 T HN 0.366 nan 8.240 nan 0.000 0.431 345 L N 0.317 121.464 121.223 -0.126 0.000 1.997 345 L HA -0.240 4.092 4.340 -0.014 0.000 0.216 345 L C 2.987 179.613 176.870 -0.408 0.000 1.074 345 L CA 1.770 56.391 54.840 -0.365 0.000 0.763 345 L CB -0.543 41.120 42.059 -0.661 0.000 0.890 345 L HN 0.238 nan 8.230 nan 0.000 0.434 346 R N -1.430 118.867 120.500 -0.340 0.000 2.105 346 R HA -0.213 4.119 4.340 -0.014 0.000 0.239 346 R C 2.255 178.481 176.300 -0.124 0.000 1.135 346 R CA 1.718 57.730 56.100 -0.148 0.000 0.967 346 R CB -0.522 29.775 30.300 -0.005 0.000 0.861 346 R HN 0.322 nan 8.270 nan 0.000 0.442 347 Y N 0.506 120.724 120.300 -0.137 0.000 2.163 347 Y HA -0.175 4.367 4.550 -0.013 0.000 0.288 347 Y C 2.552 178.328 175.900 -0.207 0.000 1.136 347 Y CA 1.494 59.475 58.100 -0.199 0.000 1.147 347 Y CB -0.310 37.919 38.460 -0.386 0.000 0.987 347 Y HN 0.098 nan 8.280 nan 0.000 0.509 348 A N -0.541 122.230 122.820 -0.082 0.000 1.972 348 A HA -0.224 4.088 4.320 -0.014 0.000 0.219 348 A C 2.082 179.721 177.584 0.091 0.000 1.169 348 A CA 1.911 53.894 52.037 -0.091 0.000 0.635 348 A CB -0.708 18.122 19.000 -0.284 0.000 0.810 348 A HN 0.503 nan 8.150 nan 0.000 0.446 349 D N -0.556 119.938 120.400 0.156 0.000 2.183 349 D HA -0.111 4.520 4.640 -0.014 0.000 0.203 349 D C 2.167 178.518 176.300 0.085 0.000 0.969 349 D CA 0.934 55.060 54.000 0.210 0.000 0.842 349 D CB -0.006 40.930 40.800 0.226 0.000 0.957 349 D HN 0.489 nan 8.370 nan 0.000 0.484 350 R N 0.463 120.963 120.500 -0.001 0.000 2.062 350 R HA 0.045 4.377 4.340 -0.014 0.000 0.229 350 R C 2.573 178.874 176.300 0.002 0.000 1.128 350 R CA 1.033 57.112 56.100 -0.036 0.000 0.960 350 R CB -0.366 29.848 30.300 -0.144 0.000 0.855 350 R HN 0.043 nan 8.270 nan 0.000 0.432 351 A N 1.957 124.785 122.820 0.013 0.000 1.903 351 A HA -0.256 4.055 4.320 -0.014 0.000 0.219 351 A C 2.053 179.680 177.584 0.071 0.000 1.191 351 A CA 1.637 53.713 52.037 0.065 0.000 0.638 351 A CB -0.447 18.608 19.000 0.091 0.000 0.823 351 A HN 0.035 nan 8.150 nan 0.000 0.451 352 K N -0.678 119.766 120.400 0.074 0.000 2.160 352 K HA -0.165 4.147 4.320 -0.014 0.000 0.206 352 K C 1.913 178.547 176.600 0.057 0.000 1.047 352 K CA 1.592 57.926 56.287 0.078 0.000 0.930 352 K CB -0.359 32.213 32.500 0.119 0.000 0.720 352 K HN 0.442 nan 8.250 nan 0.000 0.450 353 Q N 0.436 120.264 119.800 0.047 0.000 2.500 353 Q HA 0.065 4.397 4.340 -0.014 0.000 0.213 353 Q C 0.851 176.873 176.000 0.037 0.000 0.974 353 Q CA 0.265 56.088 55.803 0.033 0.000 0.918 353 Q CB -0.132 28.618 28.738 0.021 0.000 0.980 353 Q HN 0.359 nan 8.270 nan 0.000 0.505 354 I N -0.199 120.402 120.570 0.051 0.000 3.378 354 I HA -0.025 4.137 4.170 -0.014 0.000 0.284 354 I C 1.135 177.286 176.117 0.057 0.000 1.157 354 I CA 0.218 61.555 61.300 0.061 0.000 1.193 354 I CB 0.386 38.439 38.000 0.087 0.000 1.461 354 I HN -0.011 nan 8.210 nan 0.000 0.674 355 R N 1.805 122.342 120.500 0.061 0.000 2.485 355 R HA 0.126 4.458 4.340 -0.014 0.000 0.250 355 R C -0.784 175.551 176.300 0.058 0.000 0.688 355 R CA -0.243 55.888 56.100 0.052 0.000 0.904 355 R CB -0.253 30.069 30.300 0.036 0.000 1.367 355 R HN 0.868 nan 8.270 nan 0.000 0.585 356 N N 0.000 118.747 118.700 0.078 0.000 1.763 356 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 356 N CA 0.000 53.103 53.050 0.089 0.000 0.885 356 N CB 0.000 38.535 38.487 0.081 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667