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 2ij0_1_B DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.016 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 T N 0.903 115.465 114.554 0.014 0.000 3.330 2 T HA 0.216 4.566 4.350 0.000 0.000 0.240 2 T C 0.330 175.037 174.700 0.012 0.000 0.988 2 T CA 0.457 62.565 62.100 0.014 0.000 1.253 2 T CB -0.931 67.944 68.868 0.012 0.000 1.163 2 T HN 0.959 nan 8.240 nan 0.000 0.382 3 N N 3.264 121.970 118.700 0.009 0.000 2.374 3 N HA 0.033 4.773 4.740 0.000 0.000 0.298 3 N C -1.262 174.250 175.510 0.004 0.000 1.273 3 N CA 0.147 53.201 53.050 0.005 0.000 1.093 3 N CB -0.356 38.133 38.487 0.003 0.000 1.486 3 N HN 0.115 nan 8.380 nan 0.000 0.488 4 D N 0.854 121.257 120.400 0.005 0.000 2.317 4 D HA 0.076 4.716 4.640 0.000 0.000 0.234 4 D C 0.817 177.112 176.300 -0.009 0.000 1.112 4 D CA -0.409 53.594 54.000 0.004 0.000 0.840 4 D CB 0.558 41.367 40.800 0.014 0.000 1.078 4 D HN 0.499 nan 8.370 nan 0.000 0.486 5 N N 2.498 121.187 118.700 -0.017 0.000 2.089 5 N HA -0.201 4.539 4.740 0.000 0.000 0.198 5 N C 0.421 175.889 175.510 -0.070 0.000 1.017 5 N CA 0.949 53.976 53.050 -0.039 0.000 0.880 5 N CB 0.158 38.626 38.487 -0.031 0.000 1.042 5 N HN 0.459 nan 8.380 nan 0.000 0.446 6 I N 0.043 120.579 120.570 -0.057 0.000 2.764 6 I HA 0.016 4.186 4.170 0.000 0.000 0.294 6 I C 1.288 177.397 176.117 -0.014 0.000 1.045 6 I CA -0.223 61.032 61.300 -0.074 0.000 1.340 6 I CB 1.164 39.162 38.000 -0.003 0.000 1.436 6 I HN 0.134 nan 8.210 nan 0.000 0.567 7 K N 1.437 121.843 120.400 0.011 0.000 3.575 7 K HA -0.228 4.092 4.320 0.000 0.000 0.272 7 K C 0.630 177.255 176.600 0.041 0.000 1.019 7 K CA 1.823 58.138 56.287 0.046 0.000 1.123 7 K CB -1.226 31.300 32.500 0.044 0.000 1.364 7 K HN 0.832 nan 8.250 nan 0.000 0.482 8 D N -0.370 120.033 120.400 0.005 0.000 2.269 8 D HA 0.198 4.838 4.640 0.000 0.000 0.220 8 D C 1.692 178.002 176.300 0.017 0.000 0.962 8 D CA 1.204 55.211 54.000 0.012 0.000 0.884 8 D CB 0.050 40.840 40.800 -0.018 0.000 1.023 8 D HN 0.276 nan 8.370 nan 0.000 0.484 9 L N 0.798 121.970 121.223 -0.085 0.000 2.191 9 L HA -0.083 4.257 4.340 0.000 0.000 0.212 9 L C 2.201 179.138 176.870 0.112 0.000 1.103 9 L CA 0.545 55.319 54.840 -0.109 0.000 0.769 9 L CB -0.085 41.591 42.059 -0.639 0.000 0.908 9 L HN 0.181 nan 8.230 nan 0.000 0.438 10 L N -0.590 120.691 121.223 0.096 0.000 2.209 10 L HA -0.101 4.239 4.340 0.000 0.000 0.207 10 L C 1.502 178.532 176.870 0.266 0.000 1.094 10 L CA 1.610 56.631 54.840 0.302 0.000 0.790 10 L CB -0.379 41.834 42.059 0.257 0.000 0.932 10 L HN 0.230 nan 8.230 nan 0.000 0.447 11 D N -1.081 119.434 120.400 0.192 0.000 2.249 11 D HA -0.178 4.462 4.640 0.000 0.000 0.205 11 D C 1.779 178.181 176.300 0.170 0.000 0.962 11 D CA 0.532 54.628 54.000 0.160 0.000 0.860 11 D CB -0.072 40.801 40.800 0.121 0.000 0.955 11 D HN 0.436 nan 8.370 nan 0.000 0.505 12 W N 0.240 121.519 121.300 -0.035 0.000 2.408 12 W HA -0.217 4.443 4.660 0.000 0.000 0.311 12 W C 1.126 177.565 176.519 -0.135 0.000 1.190 12 W CA 0.961 58.206 57.345 -0.167 0.000 1.321 12 W CB -0.363 28.888 29.460 -0.348 0.000 1.143 12 W HN 0.002 nan 8.180 nan 0.000 0.501 13 Y N 1.281 121.827 120.300 0.409 0.000 2.457 13 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 13 Y C 2.946 179.063 175.900 0.363 0.000 1.125 13 Y CA 1.731 60.058 58.100 0.379 0.000 1.254 13 Y CB -0.913 37.869 38.460 0.537 0.000 1.012 13 Y HN -0.055 nan 8.280 nan 0.000 0.555 14 S N -0.891 115.047 115.700 0.396 0.000 2.558 14 S HA 0.031 4.501 4.470 0.000 0.000 0.217 14 S C 0.931 175.718 174.600 0.312 0.000 0.975 14 S CA -0.026 58.354 58.200 0.301 0.000 0.912 14 S CB -0.716 62.599 63.200 0.193 0.000 0.776 14 S HN 0.245 nan 8.310 nan 0.000 0.526 15 S N 0.911 116.699 115.700 0.147 0.000 2.617 15 S HA 0.678 5.148 4.470 0.000 0.000 0.269 15 S C 0.844 175.346 174.600 -0.163 0.000 1.292 15 S CA -0.400 57.789 58.200 -0.018 0.000 1.010 15 S CB 0.588 63.707 63.200 -0.135 0.000 0.944 15 S HN 0.487 nan 8.310 nan 0.000 0.536 16 G N 0.674 109.355 108.800 -0.197 0.000 2.647 16 G HA2 0.451 4.411 3.960 0.000 0.000 0.271 16 G HA3 0.451 4.411 3.960 0.000 0.000 0.271 16 G C -0.052 174.589 174.900 -0.431 0.000 1.300 16 G CA 0.024 44.939 45.100 -0.308 0.000 0.997 16 G HN 1.658 nan 8.290 nan 0.000 0.533 17 S N -1.457 113.994 115.700 -0.415 0.000 2.596 17 S HA 0.469 4.939 4.470 0.000 0.000 0.270 17 S C -1.780 172.604 174.600 -0.360 0.000 1.155 17 S CA -0.985 56.914 58.200 -0.502 0.000 0.827 17 S CB 2.309 65.074 63.200 -0.725 0.000 1.130 17 S HN 0.441 nan 8.310 nan 0.000 0.467 18 D N 1.916 122.118 120.400 -0.331 0.000 2.232 18 D HA 0.448 5.088 4.640 0.000 0.000 0.242 18 D C -0.558 175.561 176.300 -0.301 0.000 1.093 18 D CA 0.152 53.935 54.000 -0.360 0.000 0.845 18 D CB 1.643 42.291 40.800 -0.253 0.000 1.124 18 D HN 0.599 nan 8.370 nan 0.000 0.467 19 T N 1.842 116.107 114.554 -0.482 0.000 2.815 19 T HA 0.561 4.911 4.350 0.000 0.000 0.289 19 T C -1.239 173.128 174.700 -0.555 0.000 1.000 19 T CA -0.606 61.300 62.100 -0.324 0.000 0.958 19 T CB -0.146 68.637 68.868 -0.142 0.000 0.944 19 T HN 0.096 nan 8.240 nan 0.000 0.442 20 F N 2.660 122.592 119.950 -0.030 0.000 2.532 20 F HA 0.653 5.180 4.527 0.001 0.000 0.321 20 F C 0.835 176.623 175.800 -0.019 0.000 1.089 20 F CA -0.756 57.228 58.000 -0.025 0.000 0.926 20 F CB 2.524 41.507 39.000 -0.028 0.000 1.168 20 F HN 0.632 nan 8.300 nan 0.000 0.459 21 T N -1.518 113.131 114.554 0.158 0.000 2.912 21 T HA 0.366 4.716 4.350 0.000 0.000 0.288 21 T C 0.009 174.749 174.700 0.067 0.000 1.030 21 T CA -0.877 61.272 62.100 0.081 0.000 1.020 21 T CB 1.482 70.374 68.868 0.041 0.000 1.056 21 T HN 0.648 nan 8.240 nan 0.000 0.480 22 N N 0.734 119.451 118.700 0.028 0.000 2.708 22 N HA -0.190 4.550 4.740 0.000 0.000 0.249 22 N C -0.185 175.327 175.510 0.003 0.000 1.097 22 N CA 0.843 53.898 53.050 0.008 0.000 0.710 22 N CB -1.451 37.044 38.487 0.014 0.000 1.032 22 N HN 0.724 nan 8.380 nan 0.000 0.551 23 S N 0.150 115.849 115.700 -0.001 0.000 2.576 23 S HA 0.051 4.521 4.470 0.000 0.000 0.272 23 S C 0.341 174.906 174.600 -0.059 0.000 1.352 23 S CA -0.178 57.996 58.200 -0.043 0.000 1.021 23 S CB 1.210 64.365 63.200 -0.075 0.000 0.887 23 S HN 0.359 nan 8.310 nan 0.000 0.542 24 E N 0.991 121.154 120.200 -0.061 0.000 2.183 24 E HA 0.381 4.731 4.350 0.000 0.000 0.271 24 E C -1.318 175.254 176.600 -0.047 0.000 0.919 24 E CA -0.736 55.635 56.400 -0.048 0.000 0.781 24 E CB 1.096 30.777 29.700 -0.031 0.000 1.140 24 E HN 0.338 nan 8.360 nan 0.000 0.402 25 V N 6.559 126.454 119.914 -0.032 0.000 2.439 25 V HA 0.008 4.128 4.120 0.000 0.000 0.271 25 V C 1.205 177.298 176.094 -0.002 0.000 1.040 25 V CA 0.341 62.635 62.300 -0.009 0.000 1.002 25 V CB 0.633 32.472 31.823 0.026 0.000 1.000 25 V HN 0.806 nan 8.190 nan 0.000 0.477 26 L N 2.987 124.206 121.223 -0.008 0.000 2.249 26 L HA 0.275 4.615 4.340 0.000 0.000 0.207 26 L C 0.763 177.637 176.870 0.006 0.000 1.090 26 L CA 0.764 55.600 54.840 -0.007 0.000 0.802 26 L CB 0.189 42.236 42.059 -0.020 0.000 0.947 26 L HN 0.815 nan 8.230 nan 0.000 0.453 27 D N -1.358 119.051 120.400 0.015 0.000 2.653 27 D HA 0.139 4.779 4.640 0.000 0.000 0.258 27 D C -1.737 174.586 176.300 0.040 0.000 1.252 27 D CA -0.477 53.537 54.000 0.024 0.000 0.777 27 D CB 1.873 42.684 40.800 0.017 0.000 1.339 27 D HN -0.189 nan 8.370 nan 0.000 0.422 28 N N 0.277 118.999 118.700 0.036 0.000 2.572 28 N HA 0.353 5.093 4.740 0.000 0.000 0.287 28 N C -0.887 174.638 175.510 0.025 0.000 1.136 28 N CA 0.091 53.164 53.050 0.039 0.000 0.900 28 N CB 1.474 39.981 38.487 0.034 0.000 1.484 28 N HN 0.447 nan 8.380 nan 0.000 0.526 29 S N 2.460 118.178 115.700 0.031 0.000 3.364 29 S HA 0.279 4.749 4.470 0.000 0.000 0.257 29 S C 0.262 174.875 174.600 0.022 0.000 1.098 29 S CA -0.239 57.974 58.200 0.022 0.000 0.888 29 S CB 0.458 63.670 63.200 0.021 0.000 0.925 29 S HN 0.299 nan 8.310 nan 0.000 0.442 30 L N 2.064 123.307 121.223 0.033 0.000 3.193 30 L HA 0.588 4.928 4.340 0.000 0.000 0.305 30 L C 0.984 177.879 176.870 0.041 0.000 1.299 30 L CA 0.225 55.082 54.840 0.028 0.000 0.904 30 L CB 0.982 43.056 42.059 0.025 0.000 1.331 30 L HN 0.718 nan 8.230 nan 0.000 0.588 31 G N 0.339 109.170 108.800 0.052 0.000 2.143 31 G HA2 -0.276 3.685 3.960 0.000 0.000 0.249 31 G HA3 -0.276 3.685 3.960 0.000 0.000 0.249 31 G C 0.101 175.102 174.900 0.168 0.000 0.981 31 G CA 0.420 45.572 45.100 0.087 0.000 0.665 31 G HN 0.564 nan 8.290 nan 0.000 0.528 32 S N -0.972 114.820 115.700 0.154 0.000 2.569 32 S HA 0.851 5.322 4.470 0.000 0.000 0.280 32 S C -0.516 174.194 174.600 0.183 0.000 1.111 32 S CA -0.764 57.552 58.200 0.194 0.000 0.887 32 S CB 2.206 65.469 63.200 0.106 0.000 1.095 32 S HN 0.459 nan 8.310 nan 0.000 0.476 33 M N 2.011 121.755 119.600 0.239 0.000 2.436 33 M HA 0.523 5.003 4.480 0.000 0.000 0.331 33 M C -0.225 176.132 176.300 0.095 0.000 1.135 33 M CA -0.538 54.864 55.300 0.171 0.000 0.987 33 M CB 2.230 34.974 32.600 0.239 0.000 1.687 33 M HN 0.728 nan 8.290 nan 0.000 0.445 34 R N 2.383 122.913 120.500 0.050 0.000 2.338 34 R HA 0.763 5.103 4.340 0.000 0.000 0.317 34 R C -1.582 174.709 176.300 -0.016 0.000 0.968 34 R CA -0.207 55.896 56.100 0.004 0.000 0.849 34 R CB 1.033 31.333 30.300 0.001 0.000 1.128 34 R HN 0.683 nan 8.270 nan 0.000 0.448 35 I N 3.075 123.612 120.570 -0.056 0.000 2.569 35 I HA 0.279 4.449 4.170 0.000 0.000 0.290 35 I C -0.671 175.369 176.117 -0.128 0.000 1.088 35 I CA -0.813 60.440 61.300 -0.078 0.000 1.047 35 I CB 2.314 40.269 38.000 -0.075 0.000 1.237 35 I HN 0.380 nan 8.210 nan 0.000 0.421 36 K N 5.178 125.511 120.400 -0.112 0.000 2.234 36 K HA 0.432 4.752 4.320 0.000 0.000 0.277 36 K C -0.572 175.935 176.600 -0.155 0.000 1.038 36 K CA -0.377 55.835 56.287 -0.126 0.000 0.888 36 K CB 0.816 33.269 32.500 -0.078 0.000 1.091 36 K HN 0.538 nan 8.250 nan 0.000 0.467 37 N N 0.291 118.851 118.700 -0.233 0.000 2.458 37 N HA 0.097 4.837 4.740 0.000 0.000 0.271 37 N C 0.121 175.589 175.510 -0.070 0.000 1.210 37 N CA -0.594 52.301 53.050 -0.259 0.000 0.978 37 N CB 1.088 39.142 38.487 -0.723 0.000 1.206 37 N HN 0.468 nan 8.380 nan 0.000 0.536 38 T N -2.923 111.653 114.554 0.037 0.000 3.330 38 T HA 0.111 4.462 4.350 0.000 0.000 0.249 38 T C -0.304 174.453 174.700 0.095 0.000 0.980 38 T CA -0.401 61.735 62.100 0.061 0.000 0.920 38 T CB -0.604 68.303 68.868 0.065 0.000 1.065 38 T HN 0.627 nan 8.240 nan 0.000 0.588 39 D N -0.336 120.134 120.400 0.116 0.000 2.673 39 D HA 0.221 4.861 4.640 0.000 0.000 0.278 39 D C 1.103 177.465 176.300 0.104 0.000 1.393 39 D CA -0.467 53.612 54.000 0.132 0.000 0.805 39 D CB -0.466 40.466 40.800 0.219 0.000 1.110 39 D HN 0.412 nan 8.370 nan 0.000 0.476 40 G N 0.251 109.085 108.800 0.057 0.000 2.350 40 G HA2 -0.162 3.798 3.960 0.000 0.000 0.298 40 G HA3 -0.162 3.798 3.960 0.000 0.000 0.298 40 G C -0.124 174.807 174.900 0.050 0.000 1.037 40 G CA 0.578 45.702 45.100 0.039 0.000 1.074 40 G HN 0.659 nan 8.290 nan 0.000 0.511 41 S N -0.976 114.727 115.700 0.005 0.000 2.549 41 S HA 0.858 5.328 4.470 0.000 0.000 0.280 41 S C -0.097 174.405 174.600 -0.163 0.000 1.109 41 S CA -0.864 57.321 58.200 -0.025 0.000 0.905 41 S CB 1.434 64.676 63.200 0.070 0.000 1.081 41 S HN 0.575 nan 8.310 nan 0.000 0.477 42 I N 1.985 122.420 120.570 -0.225 0.000 2.785 42 I HA 0.528 4.698 4.170 0.000 0.000 0.302 42 I C -0.541 175.400 176.117 -0.294 0.000 1.069 42 I CA -0.743 60.413 61.300 -0.239 0.000 1.045 42 I CB 2.514 40.402 38.000 -0.187 0.000 1.236 42 I HN 0.483 nan 8.210 nan 0.000 0.429 43 S N 4.054 119.608 115.700 -0.243 0.000 2.571 43 S HA 0.516 4.986 4.470 0.000 0.000 0.284 43 S C -1.114 173.385 174.600 -0.169 0.000 1.128 43 S CA -0.416 57.653 58.200 -0.218 0.000 0.970 43 S CB 2.010 65.105 63.200 -0.175 0.000 1.039 43 S HN 0.379 nan 8.310 nan 0.000 0.485 44 L N 5.129 126.235 121.223 -0.194 0.000 2.280 44 L HA 0.669 5.010 4.340 0.000 0.000 0.287 44 L C -1.351 175.517 176.870 -0.004 0.000 1.023 44 L CA -0.146 54.663 54.840 -0.051 0.000 0.819 44 L CB 0.293 42.377 42.059 0.042 0.000 1.212 44 L HN 0.627 nan 8.230 nan 0.000 0.420 45 I N 6.665 127.242 120.570 0.011 0.000 2.418 45 I HA 0.384 4.554 4.170 0.000 0.000 0.287 45 I C -0.054 175.968 176.117 -0.157 0.000 1.008 45 I CA -0.807 60.445 61.300 -0.081 0.000 1.104 45 I CB 1.761 39.724 38.000 -0.061 0.000 1.264 45 I HN 0.620 nan 8.210 nan 0.000 0.438 46 I N 2.295 122.701 120.570 -0.274 0.000 2.532 46 I HA 0.505 4.676 4.170 0.000 0.000 0.292 46 I C -1.287 174.463 176.117 -0.612 0.000 1.014 46 I CA -0.007 61.151 61.300 -0.236 0.000 1.340 46 I CB 0.952 38.884 38.000 -0.113 0.000 1.422 46 I HN 0.317 nan 8.210 nan 0.000 0.528 47 F N 4.682 124.619 119.950 -0.022 0.000 2.676 47 F HA 0.410 4.937 4.527 0.000 0.000 0.371 47 F C -1.735 174.057 175.800 -0.013 0.000 1.141 47 F CA -1.259 56.715 58.000 -0.044 0.000 1.133 47 F CB 1.183 40.077 39.000 -0.176 0.000 1.376 47 F HN 0.423 nan 8.300 nan 0.000 0.491 48 P HA -0.024 nan 4.420 nan 0.000 0.245 48 P C 0.455 177.812 177.300 0.094 0.000 1.212 48 P CA 0.471 63.627 63.100 0.094 0.000 0.774 48 P CB 0.513 32.261 31.700 0.080 0.000 0.999 49 S N 1.876 117.665 115.700 0.149 0.000 2.475 49 S HA 0.317 4.787 4.470 0.000 0.000 0.281 49 S C -1.329 173.237 174.600 -0.056 0.000 1.198 49 S CA -1.743 56.509 58.200 0.086 0.000 1.063 49 S CB 0.804 64.170 63.200 0.276 0.000 0.972 49 S HN -0.072 nan 8.310 nan 0.000 0.486 50 P HA -0.067 nan 4.420 nan 0.000 0.225 50 P C 0.167 177.294 177.300 -0.288 0.000 1.148 50 P CA 1.065 63.944 63.100 -0.369 0.000 0.779 50 P CB -0.095 31.282 31.700 -0.538 0.000 0.780 51 Y N -2.440 117.951 120.300 0.152 0.000 2.478 51 Y HA 0.198 4.749 4.550 0.000 0.000 0.261 51 Y C 0.889 176.942 175.900 0.256 0.000 1.127 51 Y CA -0.456 57.746 58.100 0.170 0.000 1.288 51 Y CB -0.459 38.100 38.460 0.165 0.000 1.084 51 Y HN -0.110 nan 8.280 nan 0.000 0.530 52 Y N 0.994 121.424 120.300 0.217 0.000 2.349 52 Y HA 0.588 5.138 4.550 0.000 0.000 0.324 52 Y C -0.696 175.279 175.900 0.125 0.000 1.005 52 Y CA -2.170 56.044 58.100 0.190 0.000 1.240 52 Y CB 1.498 40.124 38.460 0.277 0.000 1.117 52 Y HN -0.177 nan 8.280 nan 0.000 0.463 53 S N 8.206 123.832 115.700 -0.124 0.000 2.381 53 S HA 0.518 4.988 4.470 0.000 0.000 0.193 53 S C -3.114 171.288 174.600 -0.331 0.000 1.287 53 S CA -1.059 56.977 58.200 -0.274 0.000 1.199 53 S CB 0.142 63.286 63.200 -0.093 0.000 1.214 53 S HN 0.476 nan 8.310 nan 0.000 0.444 54 P HA 0.194 nan 4.420 nan 0.000 0.264 54 P C 0.291 177.411 177.300 -0.299 0.000 1.179 54 P CA 0.052 62.916 63.100 -0.393 0.000 0.763 54 P CB 0.626 32.060 31.700 -0.443 0.000 0.806 55 A N 2.504 125.083 122.820 -0.402 0.000 2.470 55 A HA 0.232 4.552 4.320 0.000 0.000 0.251 55 A C 0.143 177.573 177.584 -0.257 0.000 1.245 55 A CA -0.274 51.584 52.037 -0.298 0.000 0.932 55 A CB -0.553 18.278 19.000 -0.282 0.000 1.037 55 A HN 0.431 nan 8.150 nan 0.000 0.522 56 F N 2.225 122.135 119.950 -0.066 0.000 2.578 56 F HA 0.280 4.807 4.527 0.000 0.000 0.381 56 F C 1.466 177.246 175.800 -0.034 0.000 1.069 56 F CA 0.754 58.731 58.000 -0.039 0.000 1.231 56 F CB 0.386 39.366 39.000 -0.034 0.000 1.086 56 F HN 0.179 nan 8.300 nan 0.000 0.564 57 T N 0.681 115.320 114.554 0.142 0.000 2.936 57 T HA 0.299 4.649 4.350 0.000 0.000 0.282 57 T C -0.220 174.523 174.700 0.072 0.000 1.003 57 T CA -1.357 60.787 62.100 0.073 0.000 1.005 57 T CB 1.372 70.263 68.868 0.038 0.000 1.097 57 T HN 0.577 nan 8.240 nan 0.000 0.532 58 K N 0.150 120.576 120.400 0.044 0.000 2.491 58 K HA 0.243 4.563 4.320 0.000 0.000 0.279 58 K C 1.329 177.947 176.600 0.030 0.000 1.026 58 K CA 1.278 57.584 56.287 0.031 0.000 1.070 58 K CB -0.630 31.881 32.500 0.019 0.000 0.887 58 K HN 1.111 nan 8.250 nan 0.000 0.481 59 G N 3.136 111.950 108.800 0.023 0.000 2.279 59 G HA2 -0.231 3.729 3.960 0.000 0.000 0.223 59 G HA3 -0.231 3.729 3.960 0.000 0.000 0.223 59 G C -0.233 174.682 174.900 0.025 0.000 1.015 59 G CA -0.049 45.063 45.100 0.020 0.000 0.621 59 G HN 0.689 nan 8.290 nan 0.000 0.506 60 E N 1.361 121.589 120.200 0.048 0.000 2.398 60 E HA 0.358 4.708 4.350 0.000 0.000 0.263 60 E C -0.070 176.531 176.600 0.002 0.000 1.046 60 E CA 0.078 56.514 56.400 0.061 0.000 0.908 60 E CB 0.475 30.270 29.700 0.158 0.000 0.963 60 E HN 0.074 nan 8.360 nan 0.000 0.431 61 K N 1.669 122.059 120.400 -0.017 0.000 2.156 61 K HA 0.357 4.677 4.320 0.000 0.000 0.271 61 K C -0.256 176.244 176.600 -0.166 0.000 0.995 61 K CA -0.522 55.726 56.287 -0.065 0.000 0.890 61 K CB 1.378 33.861 32.500 -0.029 0.000 1.073 61 K HN 0.398 nan 8.250 nan 0.000 0.454 62 V N -1.409 118.384 119.914 -0.203 0.000 3.040 62 V HA 0.591 4.712 4.120 0.000 0.000 0.312 62 V C -0.817 175.195 176.094 -0.137 0.000 1.115 62 V CA -1.074 61.037 62.300 -0.315 0.000 0.998 62 V CB 2.423 33.968 31.823 -0.463 0.000 1.042 62 V HN 0.476 nan 8.190 nan 0.000 0.433 63 D N 1.810 122.145 120.400 -0.109 0.000 2.248 63 D HA 0.763 5.403 4.640 0.000 0.000 0.246 63 D C -1.071 175.253 176.300 0.040 0.000 1.027 63 D CA -0.035 53.961 54.000 -0.006 0.000 0.853 63 D CB 1.898 42.700 40.800 0.003 0.000 1.243 63 D HN 0.493 nan 8.370 nan 0.000 0.462 64 L N 2.671 123.963 121.223 0.114 0.000 2.325 64 L HA 0.386 4.726 4.340 0.000 0.000 0.281 64 L C -0.239 176.725 176.870 0.156 0.000 1.004 64 L CA -0.394 54.547 54.840 0.170 0.000 0.823 64 L CB 1.027 43.246 42.059 0.267 0.000 1.236 64 L HN 0.238 nan 8.230 nan 0.000 0.415 65 N N 2.248 121.046 118.700 0.163 0.000 2.664 65 N HA 0.375 5.115 4.740 0.000 0.000 0.257 65 N C -0.873 174.841 175.510 0.341 0.000 1.108 65 N CA -0.176 52.993 53.050 0.198 0.000 0.822 65 N CB 2.237 40.798 38.487 0.125 0.000 1.199 65 N HN 0.502 nan 8.380 nan 0.000 0.529 66 T N 0.337 115.045 114.554 0.256 0.000 2.841 66 T HA 0.415 4.766 4.350 0.000 0.000 0.296 66 T C -1.282 173.366 174.700 -0.086 0.000 1.166 66 T CA -0.497 61.724 62.100 0.202 0.000 1.007 66 T CB 2.053 71.003 68.868 0.136 0.000 1.253 66 T HN 0.153 nan 8.240 nan 0.000 0.511 67 K N 1.530 121.861 120.400 -0.114 0.000 2.267 67 K HA 0.550 4.870 4.320 0.000 0.000 0.246 67 K C -0.519 175.951 176.600 -0.217 0.000 0.954 67 K CA -0.962 55.091 56.287 -0.389 0.000 0.824 67 K CB 1.829 33.947 32.500 -0.637 0.000 1.167 67 K HN 0.450 nan 8.250 nan 0.000 0.431 68 R N 0.700 121.034 120.500 -0.277 0.000 2.308 68 R HA 0.090 4.430 4.340 0.000 0.000 0.305 68 R C 1.099 177.443 176.300 0.073 0.000 1.053 68 R CA -0.045 56.009 56.100 -0.076 0.000 0.957 68 R CB 0.893 31.148 30.300 -0.074 0.000 1.022 68 R HN 0.773 nan 8.270 nan 0.000 0.461 69 T N -0.616 114.027 114.554 0.149 0.000 3.051 69 T HA 0.050 4.400 4.350 0.000 0.000 0.255 69 T C 0.472 175.253 174.700 0.134 0.000 1.085 69 T CA 0.296 62.510 62.100 0.189 0.000 1.109 69 T CB 0.112 69.032 68.868 0.087 0.000 0.921 69 T HN 0.640 nan 8.240 nan 0.000 0.488 70 K N -0.061 120.414 120.400 0.125 0.000 2.556 70 K HA 0.465 4.786 4.320 0.000 0.000 0.289 70 K C -1.341 175.342 176.600 0.138 0.000 1.040 70 K CA -1.282 55.054 56.287 0.082 0.000 0.894 70 K CB 1.111 33.595 32.500 -0.027 0.000 1.547 70 K HN -0.073 nan 8.250 nan 0.000 0.417 71 K N 1.365 121.829 120.400 0.106 0.000 2.511 71 K HA 0.040 4.360 4.320 0.000 0.000 0.280 71 K C -0.631 176.114 176.600 0.242 0.000 1.008 71 K CA 0.243 56.613 56.287 0.138 0.000 1.050 71 K CB 0.388 32.947 32.500 0.099 0.000 0.889 71 K HN 0.558 nan 8.250 nan 0.000 0.484 72 S N 3.318 119.128 115.700 0.184 0.000 2.603 72 S HA 0.190 4.660 4.470 0.000 0.000 0.268 72 S C -0.644 174.047 174.600 0.152 0.000 1.317 72 S CA -0.829 57.412 58.200 0.069 0.000 1.012 72 S CB 1.116 64.121 63.200 -0.325 0.000 0.926 72 S HN 0.543 nan 8.310 nan 0.000 0.539 73 Q N 0.709 120.585 119.800 0.126 0.000 2.421 73 Q HA 0.361 4.701 4.340 0.000 0.000 0.280 73 Q C -0.833 175.324 176.000 0.262 0.000 1.085 73 Q CA -0.608 55.330 55.803 0.225 0.000 0.807 73 Q CB 1.857 30.728 28.738 0.222 0.000 1.405 73 Q HN 0.813 nan 8.270 nan 0.000 0.419 74 H N 0.539 119.705 119.070 0.160 0.000 2.508 74 H HA 0.471 5.027 4.556 0.000 0.000 0.358 74 H C -0.292 175.072 175.328 0.059 0.000 1.212 74 H CA 0.260 56.375 56.048 0.113 0.000 1.356 74 H CB 1.399 31.195 29.762 0.057 0.000 1.525 74 H HN 0.818 nan 8.280 nan 0.000 0.578 75 T N -0.751 113.519 114.554 -0.473 0.000 2.604 75 T HA 0.446 4.796 4.350 0.000 0.000 0.267 75 T C -0.718 173.724 174.700 -0.430 0.000 0.923 75 T CA -1.022 60.882 62.100 -0.327 0.000 1.077 75 T CB 1.577 70.319 68.868 -0.210 0.000 1.392 75 T HN 0.430 nan 8.240 nan 0.000 0.531 76 S N 0.726 116.293 115.700 -0.222 0.000 2.584 76 S HA 0.298 4.768 4.470 0.000 0.000 0.282 76 S C 0.729 175.273 174.600 -0.093 0.000 1.138 76 S CA 0.117 58.223 58.200 -0.157 0.000 0.987 76 S CB 1.077 64.222 63.200 -0.092 0.000 1.137 76 S HN 1.058 nan 8.310 nan 0.000 0.457 77 E N 3.116 123.271 120.200 -0.076 0.000 2.786 77 E HA -0.331 4.019 4.350 0.000 0.000 0.270 77 E C 0.990 177.537 176.600 -0.089 0.000 1.105 77 E CA 2.488 58.843 56.400 -0.075 0.000 1.515 77 E CB -1.526 28.135 29.700 -0.066 0.000 1.357 77 E HN 2.148 nan 8.360 nan 0.000 0.396 78 G N 0.781 109.462 108.800 -0.199 0.000 2.356 78 G HA2 -0.183 3.777 3.960 0.000 0.000 0.233 78 G HA3 -0.183 3.777 3.960 0.000 0.000 0.233 78 G C -0.101 174.720 174.900 -0.132 0.000 1.105 78 G CA 0.861 45.820 45.100 -0.236 0.000 0.861 78 G HN 0.774 nan 8.290 nan 0.000 0.493 79 T N -0.768 113.598 114.554 -0.313 0.000 2.893 79 T HA 0.569 4.919 4.350 0.000 0.000 0.291 79 T C -0.500 174.262 174.700 0.103 0.000 1.028 79 T CA -0.667 61.431 62.100 -0.003 0.000 0.995 79 T CB 1.175 70.031 68.868 -0.021 0.000 1.051 79 T HN 0.562 nan 8.240 nan 0.000 0.470 80 Y N 4.406 124.762 120.300 0.093 0.000 2.465 80 Y HA 0.437 4.987 4.550 0.000 0.000 0.331 80 Y C 0.079 175.786 175.900 -0.322 0.000 1.102 80 Y CA -1.276 56.797 58.100 -0.044 0.000 1.358 80 Y CB 0.060 38.475 38.460 -0.074 0.000 1.213 80 Y HN 0.558 nan 8.280 nan 0.000 0.525 81 I N 6.962 127.305 120.570 -0.378 0.000 2.377 81 I HA 0.282 4.452 4.170 0.000 0.000 0.293 81 I C -0.811 174.691 176.117 -1.026 0.000 0.987 81 I CA -0.603 60.309 61.300 -0.646 0.000 1.185 81 I CB 0.469 38.191 38.000 -0.464 0.000 1.341 81 I HN 0.557 nan 8.210 nan 0.000 0.455 82 H N 7.046 125.684 119.070 -0.720 0.000 2.499 82 H HA 0.368 4.924 4.556 0.000 0.000 0.340 82 H C -1.382 173.443 175.328 -0.838 0.000 1.148 82 H CA -0.391 55.253 56.048 -0.674 0.000 1.215 82 H CB 1.491 31.026 29.762 -0.378 0.000 1.529 82 H HN 0.394 nan 8.280 nan 0.000 0.510 83 F N 1.648 121.610 119.950 0.021 0.000 2.403 83 F HA 0.332 4.859 4.527 -0.000 0.000 0.355 83 F C 0.428 176.214 175.800 -0.024 0.000 1.119 83 F CA -0.570 57.420 58.000 -0.015 0.000 1.007 83 F CB 1.294 40.279 39.000 -0.025 0.000 1.194 83 F HN 0.346 nan 8.300 nan 0.000 0.443 84 Q N 2.476 122.315 119.800 0.064 0.000 2.633 84 Q HA 0.728 5.068 4.340 0.000 0.000 0.292 84 Q C -1.408 174.537 176.000 -0.091 0.000 1.089 84 Q CA -1.260 54.539 55.803 -0.008 0.000 0.811 84 Q CB 3.533 32.254 28.738 -0.029 0.000 1.472 84 Q HN 0.684 nan 8.270 nan 0.000 0.464 85 I N 0.986 121.472 120.570 -0.140 0.000 2.500 85 I HA 0.376 4.547 4.170 0.000 0.000 0.286 85 I C -0.655 175.326 176.117 -0.228 0.000 1.063 85 I CA -0.002 61.120 61.300 -0.297 0.000 1.062 85 I CB 1.054 38.805 38.000 -0.415 0.000 1.223 85 I HN 0.938 nan 8.210 nan 0.000 0.435 86 S N 4.495 119.908 115.700 -0.479 0.000 3.007 86 S HA -0.138 4.332 4.470 0.000 0.000 0.633 86 S C 1.003 175.768 174.600 0.276 0.000 3.004 86 S CA 0.527 58.655 58.200 -0.119 0.000 3.245 86 S CB -1.929 61.571 63.200 0.500 0.000 0.331 86 S HN 2.633 nan 8.310 nan 0.000 1.768 87 G N -1.349 107.792 108.800 0.568 0.000 2.176 87 G HA2 -0.025 3.936 3.960 0.000 0.000 0.252 87 G HA3 -0.025 3.936 3.960 0.000 0.000 0.252 87 G C 0.041 175.156 174.900 0.360 0.000 1.024 87 G CA 0.072 45.408 45.100 0.395 0.000 0.755 87 G HN 1.736 nan 8.290 nan 0.000 0.507 88 V N 1.648 121.875 119.914 0.522 0.000 2.383 88 V HA 0.744 4.864 4.120 0.000 0.000 0.275 88 V C 0.845 177.119 176.094 0.300 0.000 1.036 88 V CA 0.512 63.022 62.300 0.349 0.000 0.889 88 V CB 1.273 33.348 31.823 0.420 0.000 0.985 88 V HN 0.778 nan 8.190 nan 0.000 0.459 89 T N 1.398 116.012 114.554 0.101 0.000 2.864 89 T HA 0.510 4.861 4.350 0.000 0.000 0.289 89 T C -0.248 174.408 174.700 -0.073 0.000 1.082 89 T CA -1.077 61.095 62.100 0.121 0.000 1.009 89 T CB 1.429 70.351 68.868 0.090 0.000 1.234 89 T HN 0.630 nan 8.240 nan 0.000 0.526 90 N N -0.262 118.521 118.700 0.139 0.000 2.340 90 N HA 0.144 4.884 4.740 0.000 0.000 0.236 90 N C 0.924 176.436 175.510 0.003 0.000 1.296 90 N CA 0.130 53.226 53.050 0.077 0.000 0.896 90 N CB -0.064 38.557 38.487 0.223 0.000 1.127 90 N HN 0.890 nan 8.380 nan 0.000 0.442 91 T N -3.822 110.731 114.554 -0.003 0.000 3.235 91 T HA 0.097 4.448 4.350 0.000 0.000 0.251 91 T C -0.189 174.522 174.700 0.018 0.000 1.060 91 T CA -0.414 61.685 62.100 -0.001 0.000 0.949 91 T CB -0.830 68.033 68.868 -0.009 0.000 1.020 91 T HN 0.581 nan 8.240 nan 0.000 0.564 92 E N 2.182 122.401 120.200 0.032 0.000 2.324 92 E HA 0.231 4.582 4.350 0.000 0.000 0.271 92 E C -0.069 176.544 176.600 0.022 0.000 1.028 92 E CA -0.164 56.254 56.400 0.030 0.000 0.890 92 E CB 0.559 30.282 29.700 0.038 0.000 1.004 92 E HN 0.231 nan 8.360 nan 0.000 0.431 93 K N 2.232 122.643 120.400 0.019 0.000 2.208 93 K HA 0.374 4.694 4.320 0.000 0.000 0.247 93 K C -0.477 176.132 176.600 0.015 0.000 0.953 93 K CA -1.119 55.178 56.287 0.016 0.000 0.837 93 K CB 1.416 33.923 32.500 0.013 0.000 1.131 93 K HN 0.216 nan 8.250 nan 0.000 0.431 94 L N 3.673 124.906 121.223 0.016 0.000 2.395 94 L HA 0.216 4.556 4.340 0.000 0.000 0.269 94 L C -0.981 175.895 176.870 0.010 0.000 1.133 94 L CA -1.637 53.212 54.840 0.015 0.000 0.812 94 L CB 0.223 42.293 42.059 0.019 0.000 1.125 94 L HN 0.470 nan 8.230 nan 0.000 0.452 95 P HA -0.044 nan 4.420 nan 0.000 0.218 95 P C -0.215 177.086 177.300 0.002 0.000 1.149 95 P CA 0.871 63.974 63.100 0.005 0.000 0.817 95 P CB 0.286 31.989 31.700 0.006 0.000 0.785 96 T N 0.420 114.975 114.554 0.002 0.000 2.916 96 T HA 0.425 4.776 4.350 0.000 0.000 0.298 96 T C -2.906 171.791 174.700 -0.005 0.000 1.031 96 T CA -1.688 60.410 62.100 -0.004 0.000 0.993 96 T CB 1.802 70.669 68.868 -0.002 0.000 1.045 96 T HN -0.207 nan 8.240 nan 0.000 0.454 97 P HA 0.206 nan 4.420 nan 0.000 0.264 97 P C -0.522 176.765 177.300 -0.021 0.000 1.183 97 P CA -0.193 62.889 63.100 -0.030 0.000 0.763 97 P CB 0.145 31.803 31.700 -0.070 0.000 0.807 98 I N -1.540 119.030 120.570 -0.001 0.000 2.603 98 I HA 0.556 4.726 4.170 0.000 0.000 0.300 98 I C -0.130 175.995 176.117 0.013 0.000 1.017 98 I CA -1.282 60.028 61.300 0.018 0.000 1.098 98 I CB 2.400 40.427 38.000 0.045 0.000 1.279 98 I HN 0.179 nan 8.210 nan 0.000 0.437 99 E N 5.434 125.650 120.200 0.027 0.000 2.229 99 E HA 0.399 4.749 4.350 0.000 0.000 0.283 99 E C -1.237 175.469 176.600 0.177 0.000 1.030 99 E CA -0.678 55.758 56.400 0.061 0.000 0.836 99 E CB 1.211 30.965 29.700 0.090 0.000 1.068 99 E HN 0.616 nan 8.360 nan 0.000 0.401 100 L N 6.808 128.207 121.223 0.293 0.000 2.349 100 L HA 0.289 4.629 4.340 0.000 0.000 0.275 100 L C -1.829 175.298 176.870 0.429 0.000 1.115 100 L CA -2.103 52.944 54.840 0.346 0.000 0.820 100 L CB 0.904 43.180 42.059 0.362 0.000 1.135 100 L HN 0.528 nan 8.230 nan 0.000 0.445 101 P HA 0.090 nan 4.420 nan 0.000 0.256 101 P C -0.669 176.652 177.300 0.035 0.000 1.688 101 P CA -0.320 62.853 63.100 0.123 0.000 1.162 101 P CB 0.347 32.093 31.700 0.076 0.000 1.870 102 L N 3.410 124.590 121.223 -0.072 0.000 2.289 102 L HA 0.414 4.754 4.340 0.000 0.000 0.285 102 L C -0.186 176.510 176.870 -0.290 0.000 1.049 102 L CA 0.091 54.732 54.840 -0.331 0.000 0.804 102 L CB 0.847 42.355 42.059 -0.918 0.000 1.195 102 L HN 0.060 nan 8.230 nan 0.000 0.428 103 K N 4.886 125.146 120.400 -0.233 0.000 2.376 103 K HA 0.596 4.916 4.320 0.000 0.000 0.257 103 K C -1.436 175.021 176.600 -0.238 0.000 0.939 103 K CA -0.810 55.364 56.287 -0.189 0.000 0.809 103 K CB 2.396 34.834 32.500 -0.104 0.000 1.121 103 K HN 0.428 nan 8.250 nan 0.000 0.425 104 V N 2.822 122.585 119.914 -0.252 0.000 2.667 104 V HA 0.400 4.521 4.120 0.000 0.000 0.308 104 V C -0.339 175.641 176.094 -0.189 0.000 1.048 104 V CA -0.859 61.254 62.300 -0.313 0.000 0.928 104 V CB 1.839 33.340 31.823 -0.537 0.000 1.004 104 V HN 0.634 nan 8.190 nan 0.000 0.444 105 K N 2.498 122.785 120.400 -0.189 0.000 2.345 105 K HA 0.769 5.090 4.320 0.000 0.000 0.255 105 K C -1.669 174.852 176.600 -0.130 0.000 0.934 105 K CA -0.638 55.580 56.287 -0.116 0.000 0.801 105 K CB 2.434 34.888 32.500 -0.077 0.000 1.137 105 K HN 0.422 nan 8.250 nan 0.000 0.424 106 V N 2.775 122.622 119.914 -0.112 0.000 2.531 106 V HA 0.224 4.344 4.120 0.000 0.000 0.301 106 V C -0.056 175.957 176.094 -0.136 0.000 1.034 106 V CA -0.723 61.452 62.300 -0.207 0.000 0.865 106 V CB 0.992 32.645 31.823 -0.283 0.000 0.995 106 V HN 0.976 nan 8.190 nan 0.000 0.424 107 H N 2.907 121.972 119.070 -0.009 0.000 2.791 107 H HA -0.214 4.343 4.556 0.000 0.000 0.302 107 H C 1.459 176.785 175.328 -0.002 0.000 1.198 107 H CA 0.591 56.637 56.048 -0.002 0.000 1.145 107 H CB -0.947 28.815 29.762 -0.000 0.000 1.385 107 H HN 1.449 nan 8.280 nan 0.000 0.409 108 G N 0.203 109.056 108.800 0.088 0.000 2.168 108 G HA2 -0.377 3.584 3.960 0.000 0.000 0.263 108 G HA3 -0.377 3.584 3.960 0.000 0.000 0.263 108 G C 0.157 175.078 174.900 0.036 0.000 0.977 108 G CA 0.704 45.835 45.100 0.052 0.000 0.659 108 G HN 0.612 nan 8.290 nan 0.000 0.533 109 K N 0.896 121.316 120.400 0.033 0.000 2.323 109 K HA 0.346 4.667 4.320 0.000 0.000 0.259 109 K C -0.186 176.409 176.600 -0.007 0.000 0.947 109 K CA -0.855 55.443 56.287 0.017 0.000 0.819 109 K CB 0.787 33.308 32.500 0.034 0.000 1.109 109 K HN 0.104 nan 8.250 nan 0.000 0.429 110 D N 2.194 122.585 120.400 -0.014 0.000 2.752 110 D HA -0.132 4.508 4.640 0.000 0.000 0.225 110 D C -1.100 175.190 176.300 -0.017 0.000 1.104 110 D CA 1.087 55.073 54.000 -0.025 0.000 0.832 110 D CB 0.676 41.462 40.800 -0.023 0.000 1.161 110 D HN 0.325 nan 8.370 nan 0.000 0.505 111 S N 4.362 120.059 115.700 -0.006 0.000 2.498 111 S HA 0.412 4.882 4.470 0.000 0.000 0.324 111 S C -2.475 172.158 174.600 0.054 0.000 1.071 111 S CA -1.517 56.708 58.200 0.040 0.000 1.113 111 S CB 1.273 64.579 63.200 0.176 0.000 0.976 111 S HN 0.286 nan 8.310 nan 0.000 0.462 112 P HA 0.034 nan 4.420 nan 0.000 0.263 112 P C -0.619 176.652 177.300 -0.048 0.000 1.175 112 P CA 0.201 63.278 63.100 -0.038 0.000 0.761 112 P CB 0.315 31.974 31.700 -0.068 0.000 0.794 113 L N 2.612 123.819 121.223 -0.026 0.000 2.468 113 L HA 0.513 4.853 4.340 0.000 0.000 0.254 113 L C 0.702 177.519 176.870 -0.087 0.000 1.171 113 L CA -0.265 54.569 54.840 -0.010 0.000 0.809 113 L CB 0.204 42.260 42.059 -0.006 0.000 1.155 113 L HN 0.283 nan 8.230 nan 0.000 0.473 114 K N -0.082 120.267 120.400 -0.084 0.000 2.543 114 K HA 0.324 4.644 4.320 0.000 0.000 0.255 114 K C -1.249 175.280 176.600 -0.119 0.000 0.934 114 K CA -0.576 55.548 56.287 -0.271 0.000 0.810 114 K CB 0.731 32.950 32.500 -0.469 0.000 1.315 114 K HN 0.374 nan 8.250 nan 0.000 0.433 115 Y N 0.701 121.057 120.300 0.092 0.000 3.721 115 Y HA -0.286 4.264 4.550 0.000 0.000 0.218 115 Y C -0.735 175.266 175.900 0.169 0.000 1.188 115 Y CA 1.156 59.310 58.100 0.090 0.000 1.607 115 Y CB -1.849 36.653 38.460 0.070 0.000 1.496 115 Y HN 0.593 nan 8.280 nan 0.000 0.626 116 W N 5.422 126.768 121.300 0.077 0.000 2.419 116 W HA 0.335 4.995 4.660 0.000 0.000 0.312 116 W C -2.060 174.445 176.519 -0.024 0.000 1.323 116 W CA -1.634 55.740 57.345 0.048 0.000 1.293 116 W CB 1.117 30.598 29.460 0.034 0.000 1.324 116 W HN 0.039 nan 8.180 nan 0.000 0.512 117 P HA 0.249 nan 4.420 nan 0.000 0.276 117 P C -1.199 175.485 177.300 -1.026 0.000 1.252 117 P CA -0.073 62.606 63.100 -0.701 0.000 0.802 117 P CB 1.584 32.826 31.700 -0.764 0.000 1.035 118 K N 0.693 120.631 120.400 -0.771 0.000 2.110 118 K HA 0.521 4.841 4.320 0.000 0.000 0.263 118 K C -0.559 175.534 176.600 -0.845 0.000 0.975 118 K CA -0.366 55.542 56.287 -0.632 0.000 0.895 118 K CB 0.661 32.986 32.500 -0.293 0.000 1.060 118 K HN 0.340 nan 8.250 nan 0.000 0.448 119 F N 0.982 120.819 119.950 -0.188 0.000 2.508 119 F HA 0.160 4.687 4.527 0.000 0.000 0.325 119 F C 0.752 176.493 175.800 -0.098 0.000 1.090 119 F CA -0.842 57.067 58.000 -0.151 0.000 0.945 119 F CB 1.407 40.304 39.000 -0.171 0.000 1.156 119 F HN 0.588 nan 8.300 nan 0.000 0.463 120 D N -0.289 120.169 120.400 0.096 0.000 2.479 120 D HA 0.098 4.738 4.640 0.000 0.000 0.218 120 D C -0.259 176.066 176.300 0.042 0.000 1.177 120 D CA -0.123 53.903 54.000 0.042 0.000 0.830 120 D CB 0.038 40.840 40.800 0.003 0.000 1.014 120 D HN 0.341 nan 8.370 nan 0.000 0.503 121 K N 0.554 120.988 120.400 0.056 0.000 2.138 121 K HA 0.260 4.580 4.320 0.000 0.000 0.263 121 K C 0.835 177.438 176.600 0.005 0.000 0.965 121 K CA -0.642 55.659 56.287 0.023 0.000 0.868 121 K CB 2.617 35.123 32.500 0.010 0.000 1.083 121 K HN -0.181 nan 8.250 nan 0.000 0.443 122 K N 1.467 121.869 120.400 0.003 0.000 2.097 122 K HA -0.093 4.227 4.320 0.000 0.000 0.205 122 K C 0.088 176.671 176.600 -0.028 0.000 1.050 122 K CA 1.381 57.666 56.287 -0.004 0.000 0.938 122 K CB 0.395 32.901 32.500 0.010 0.000 0.718 122 K HN 0.437 nan 8.250 nan 0.000 0.442 123 Q N 0.694 120.475 119.800 -0.030 0.000 2.337 123 Q HA 0.410 4.750 4.340 0.000 0.000 0.266 123 Q C -1.146 174.792 176.000 -0.104 0.000 1.023 123 Q CA -0.586 55.184 55.803 -0.055 0.000 0.829 123 Q CB 2.309 31.043 28.738 -0.006 0.000 1.306 123 Q HN 0.149 nan 8.270 nan 0.000 0.449 124 L N 0.891 122.008 121.223 -0.177 0.000 2.370 124 L HA 0.684 5.025 4.340 0.000 0.000 0.266 124 L C -0.364 176.359 176.870 -0.245 0.000 1.002 124 L CA -1.044 53.654 54.840 -0.236 0.000 0.818 124 L CB 2.031 43.849 42.059 -0.402 0.000 1.325 124 L HN 0.658 nan 8.230 nan 0.000 0.418 125 A N 1.774 124.463 122.820 -0.218 0.000 2.407 125 A HA 0.278 4.598 4.320 0.000 0.000 0.248 125 A C 1.173 178.575 177.584 -0.304 0.000 1.082 125 A CA -0.347 51.538 52.037 -0.254 0.000 0.785 125 A CB 0.263 19.209 19.000 -0.090 0.000 1.020 125 A HN 0.633 nan 8.150 nan 0.000 0.489 126 I N 2.264 122.661 120.570 -0.288 0.000 2.163 126 I HA -0.247 3.924 4.170 0.000 0.000 0.243 126 I C 2.802 178.693 176.117 -0.377 0.000 1.085 126 I CA 2.377 63.528 61.300 -0.249 0.000 1.347 126 I CB -1.821 36.146 38.000 -0.056 0.000 1.044 126 I HN 0.841 nan 8.210 nan 0.000 0.408 127 S N -0.038 115.410 115.700 -0.420 0.000 2.387 127 S HA -0.227 4.243 4.470 0.000 0.000 0.230 127 S C 1.990 176.278 174.600 -0.520 0.000 1.035 127 S CA 2.043 59.814 58.200 -0.716 0.000 1.014 127 S CB -1.207 61.961 63.200 -0.053 0.000 0.836 127 S HN 0.464 nan 8.310 nan 0.000 0.466 128 T N 3.009 117.258 114.554 -0.509 0.000 2.737 128 T HA 0.106 4.456 4.350 0.000 0.000 0.265 128 T C 1.733 175.858 174.700 -0.958 0.000 1.038 128 T CA 1.102 62.625 62.100 -0.962 0.000 1.144 128 T CB -0.434 68.085 68.868 -0.581 0.000 0.866 128 T HN 0.156 nan 8.240 nan 0.000 0.434 129 L N 1.695 122.517 121.223 -0.668 0.000 2.051 129 L HA -0.178 4.162 4.340 0.000 0.000 0.214 129 L C 2.359 178.839 176.870 -0.650 0.000 1.076 129 L CA 1.967 56.428 54.840 -0.631 0.000 0.758 129 L CB -1.436 40.260 42.059 -0.605 0.000 0.890 129 L HN 0.378 nan 8.230 nan 0.000 0.433 130 D N -0.357 119.700 120.400 -0.571 0.000 2.097 130 D HA -0.252 4.388 4.640 0.000 0.000 0.197 130 D C 2.126 178.423 176.300 -0.004 0.000 0.984 130 D CA 1.277 55.118 54.000 -0.264 0.000 0.826 130 D CB -0.143 40.597 40.800 -0.100 0.000 0.973 130 D HN 0.339 nan 8.370 nan 0.000 0.460 131 F N 0.037 120.070 119.950 0.138 0.000 2.502 131 F HA 0.229 4.756 4.527 0.000 0.000 0.298 131 F C 1.782 177.723 175.800 0.234 0.000 1.111 131 F CA 0.418 58.633 58.000 0.357 0.000 1.445 131 F CB -0.579 38.645 39.000 0.375 0.000 1.081 131 F HN -0.124 nan 8.300 nan 0.000 0.558 132 E N 1.427 121.712 120.200 0.142 0.000 2.072 132 E HA -0.056 4.294 4.350 0.000 0.000 0.190 132 E C 2.404 179.241 176.600 0.396 0.000 0.982 132 E CA 1.169 57.734 56.400 0.275 0.000 0.803 132 E CB -0.487 29.259 29.700 0.078 0.000 0.755 132 E HN 0.529 nan 8.360 nan 0.000 0.453 133 I N 0.984 121.629 120.570 0.125 0.000 2.142 133 I HA -0.265 3.905 4.170 0.000 0.000 0.240 133 I C 2.534 178.645 176.117 -0.009 0.000 1.078 133 I CA 1.185 62.458 61.300 -0.044 0.000 1.343 133 I CB -0.183 37.508 38.000 -0.515 0.000 1.046 133 I HN -0.021 nan 8.210 nan 0.000 0.405 134 R N -0.620 119.886 120.500 0.010 0.000 2.120 134 R HA -0.200 4.141 4.340 0.000 0.000 0.234 134 R C 2.266 178.664 176.300 0.163 0.000 1.123 134 R CA 1.360 57.448 56.100 -0.020 0.000 0.975 134 R CB -0.635 29.435 30.300 -0.383 0.000 0.866 134 R HN 0.439 nan 8.270 nan 0.000 0.446 135 H N 0.997 120.214 119.070 0.245 0.000 2.357 135 H HA -0.138 4.418 4.556 0.000 0.000 0.301 135 H C 2.262 177.732 175.328 0.235 0.000 1.082 135 H CA 1.910 58.120 56.048 0.270 0.000 1.342 135 H CB 0.096 30.035 29.762 0.294 0.000 1.389 135 H HN 0.045 nan 8.280 nan 0.000 0.511 136 Q N 0.484 120.483 119.800 0.332 0.000 2.096 136 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 136 Q C 2.157 178.269 176.000 0.186 0.000 0.982 136 Q CA 1.994 57.961 55.803 0.273 0.000 0.850 136 Q CB -0.470 28.424 28.738 0.260 0.000 0.901 136 Q HN 0.618 nan 8.270 nan 0.000 0.422 137 L N -0.137 121.102 121.223 0.027 0.000 2.072 137 L HA -0.109 4.231 4.340 0.000 0.000 0.205 137 L C 2.543 179.404 176.870 -0.014 0.000 1.079 137 L CA 1.644 56.445 54.840 -0.065 0.000 0.752 137 L CB -0.968 40.962 42.059 -0.214 0.000 0.906 137 L HN 0.463 nan 8.230 nan 0.000 0.436 138 T N -3.711 110.828 114.554 -0.024 0.000 2.857 138 T HA -0.128 4.222 4.350 0.000 0.000 0.266 138 T C 1.792 176.478 174.700 -0.023 0.000 1.048 138 T CA 0.615 62.708 62.100 -0.012 0.000 1.139 138 T CB -0.086 68.843 68.868 0.101 0.000 0.874 138 T HN 0.198 nan 8.240 nan 0.000 0.455 139 Q N 0.180 119.931 119.800 -0.082 0.000 2.354 139 Q HA 0.340 4.680 4.340 0.000 0.000 0.203 139 Q C 1.769 177.752 176.000 -0.029 0.000 0.933 139 Q CA 0.601 56.351 55.803 -0.088 0.000 0.901 139 Q CB 0.051 28.660 28.738 -0.215 0.000 1.007 139 Q HN 0.550 nan 8.270 nan 0.000 0.495 140 I N -1.338 119.219 120.570 -0.022 0.000 4.244 140 I HA -0.010 4.160 4.170 0.000 0.000 0.318 140 I C 1.292 177.210 176.117 -0.332 0.000 1.282 140 I CA 0.528 61.709 61.300 -0.198 0.000 1.276 140 I CB 0.402 38.215 38.000 -0.311 0.000 1.183 140 I HN 0.134 nan 8.210 nan 0.000 0.431 141 H N -0.493 118.522 119.070 -0.092 0.000 2.923 141 H HA 0.402 4.958 4.556 0.000 0.000 0.268 141 H C 1.438 176.690 175.328 -0.126 0.000 1.148 141 H CA 0.688 56.663 56.048 -0.122 0.000 1.146 141 H CB 1.035 30.705 29.762 -0.153 0.000 1.607 141 H HN 0.267 nan 8.280 nan 0.000 0.566 142 G N 1.729 110.530 108.800 0.003 0.000 2.184 142 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 142 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 142 G C 0.361 175.237 174.900 -0.040 0.000 0.975 142 G CA 0.116 45.207 45.100 -0.015 0.000 0.642 142 G HN 0.372 nan 8.290 nan 0.000 0.536 143 L N 0.198 121.351 121.223 -0.116 0.000 2.578 143 L HA 0.128 4.468 4.340 0.000 0.000 0.279 143 L C 1.573 178.303 176.870 -0.233 0.000 1.227 143 L CA 0.852 55.506 54.840 -0.310 0.000 0.900 143 L CB -0.138 41.594 42.059 -0.544 0.000 1.144 143 L HN 0.618 nan 8.230 nan 0.000 0.496 144 Y N 1.999 122.344 120.300 0.075 0.000 4.604 144 Y HA -0.308 4.242 4.550 0.000 0.000 0.230 144 Y C 1.441 177.389 175.900 0.079 0.000 1.066 144 Y CA 0.917 59.071 58.100 0.091 0.000 1.990 144 Y CB -1.846 36.692 38.460 0.131 0.000 1.619 144 Y HN 0.627 nan 8.280 nan 0.000 0.649 145 R N 0.001 120.597 120.500 0.160 0.000 2.373 145 R HA 0.348 4.688 4.340 0.000 0.000 0.221 145 R C 0.211 176.567 176.300 0.092 0.000 0.893 145 R CA 0.860 57.030 56.100 0.118 0.000 1.049 145 R CB 0.843 31.193 30.300 0.083 0.000 1.119 145 R HN 0.310 nan 8.270 nan 0.000 0.535 146 S N -1.307 114.448 115.700 0.092 0.000 2.537 146 S HA 0.101 4.571 4.470 0.000 0.000 0.271 146 S C 0.622 175.277 174.600 0.092 0.000 1.148 146 S CA -0.631 57.618 58.200 0.083 0.000 0.868 146 S CB 1.725 64.968 63.200 0.073 0.000 1.115 146 S HN 0.065 nan 8.310 nan 0.000 0.461 147 S N 0.680 116.430 115.700 0.084 0.000 2.400 147 S HA -0.214 4.256 4.470 0.000 0.000 0.232 147 S C 1.319 175.971 174.600 0.087 0.000 1.025 147 S CA 1.563 59.813 58.200 0.084 0.000 0.993 147 S CB -0.883 62.356 63.200 0.066 0.000 0.808 147 S HN 0.780 nan 8.310 nan 0.000 0.478 148 D N 2.290 122.745 120.400 0.092 0.000 2.347 148 D HA -0.167 4.473 4.640 0.000 0.000 0.189 148 D C 0.022 176.391 176.300 0.116 0.000 1.020 148 D CA 1.559 55.634 54.000 0.126 0.000 0.875 148 D CB -0.183 40.717 40.800 0.166 0.000 0.928 148 D HN 0.568 nan 8.370 nan 0.000 0.454 149 K N -1.429 119.022 120.400 0.084 0.000 2.527 149 K HA 0.367 4.687 4.320 0.000 0.000 0.240 149 K C 0.156 176.790 176.600 0.057 0.000 0.989 149 K CA -0.149 56.158 56.287 0.034 0.000 0.985 149 K CB 1.865 34.345 32.500 -0.034 0.000 1.221 149 K HN -0.010 nan 8.250 nan 0.000 0.458 150 T N -2.448 112.165 114.554 0.098 0.000 3.252 150 T HA 0.287 4.637 4.350 0.000 0.000 0.295 150 T C 0.767 175.602 174.700 0.225 0.000 0.897 150 T CA -0.106 62.132 62.100 0.229 0.000 0.905 150 T CB 0.598 69.589 68.868 0.205 0.000 1.202 150 T HN 0.447 nan 8.240 nan 0.000 0.592 151 G N -0.523 108.347 108.800 0.116 0.000 3.058 151 G HA2 0.773 4.733 3.960 0.000 0.000 0.282 151 G HA3 0.773 4.733 3.960 0.000 0.000 0.282 151 G C 0.027 174.959 174.900 0.053 0.000 1.248 151 G CA -0.335 44.828 45.100 0.106 0.000 0.822 151 G HN 1.177 nan 8.290 nan 0.000 0.579 152 G N -1.908 106.938 108.800 0.076 0.000 2.466 152 G HA2 0.500 4.460 3.960 0.000 0.000 0.316 152 G HA3 0.500 4.460 3.960 0.000 0.000 0.316 152 G C -0.786 174.194 174.900 0.134 0.000 1.270 152 G CA 0.358 45.508 45.100 0.083 0.000 0.982 152 G HN 2.264 nan 8.290 nan 0.000 0.506 153 Y N -2.034 118.249 120.300 -0.028 0.000 2.644 153 Y HA 0.850 5.400 4.550 0.000 0.000 0.338 153 Y C -0.434 175.485 175.900 0.031 0.000 1.119 153 Y CA -1.820 56.244 58.100 -0.059 0.000 1.060 153 Y CB 1.063 39.476 38.460 -0.078 0.000 1.294 153 Y HN 1.319 nan 8.280 nan 0.000 0.472 154 W N 1.813 123.120 121.300 0.011 0.000 2.761 154 W HA 0.777 5.437 4.660 0.000 0.000 0.340 154 W C -1.850 174.805 176.519 0.226 0.000 1.072 154 W CA -1.218 56.087 57.345 -0.066 0.000 1.215 154 W CB 2.074 31.480 29.460 -0.089 0.000 1.420 154 W HN 0.808 nan 8.180 nan 0.000 0.519 155 K N 3.562 124.338 120.400 0.626 0.000 2.541 155 K HA 0.482 4.803 4.320 0.000 0.000 0.250 155 K C -1.703 175.175 176.600 0.464 0.000 0.950 155 K CA -0.648 55.964 56.287 0.542 0.000 0.805 155 K CB 1.963 34.726 32.500 0.439 0.000 1.166 155 K HN 0.679 nan 8.250 nan 0.000 0.430 156 I N 3.080 123.963 120.570 0.522 0.000 2.359 156 I HA 0.250 4.420 4.170 0.000 0.000 0.294 156 I C -0.365 175.921 176.117 0.282 0.000 0.987 156 I CA -0.556 60.950 61.300 0.345 0.000 1.225 156 I CB 2.141 40.355 38.000 0.357 0.000 1.366 156 I HN 0.545 nan 8.210 nan 0.000 0.466 157 T N 6.356 121.020 114.554 0.183 0.000 2.812 157 T HA 0.467 4.817 4.350 0.000 0.000 0.282 157 T C 0.165 174.935 174.700 0.117 0.000 0.990 157 T CA -0.786 61.390 62.100 0.127 0.000 0.960 157 T CB 1.357 70.274 68.868 0.081 0.000 0.948 157 T HN 0.260 nan 8.240 nan 0.000 0.438 158 M N 2.440 122.109 119.600 0.115 0.000 2.036 158 M HA 0.261 4.741 4.480 0.000 0.000 0.276 158 M C 1.523 177.858 176.300 0.059 0.000 1.262 158 M CA -0.522 54.836 55.300 0.097 0.000 1.097 158 M CB -0.147 32.519 32.600 0.110 0.000 1.386 158 M HN 0.424 nan 8.290 nan 0.000 0.482 159 N N 1.271 120.001 118.700 0.050 0.000 2.244 159 N HA -0.132 4.608 4.740 0.000 0.000 0.183 159 N C 0.524 176.050 175.510 0.027 0.000 1.016 159 N CA 1.162 54.233 53.050 0.036 0.000 0.866 159 N CB -0.263 38.244 38.487 0.033 0.000 0.980 159 N HN 0.573 nan 8.380 nan 0.000 0.430 160 D N -1.697 118.719 120.400 0.026 0.000 2.358 160 D HA 0.222 4.862 4.640 0.000 0.000 0.224 160 D C 1.158 177.460 176.300 0.004 0.000 1.123 160 D CA 0.209 54.218 54.000 0.015 0.000 0.833 160 D CB -0.250 40.559 40.800 0.015 0.000 0.946 160 D HN 0.170 nan 8.370 nan 0.000 0.505 161 G N 0.386 109.190 108.800 0.007 0.000 2.234 161 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 161 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 161 G C 0.521 175.402 174.900 -0.032 0.000 0.987 161 G CA 0.391 45.487 45.100 -0.007 0.000 0.625 161 G HN 0.807 nan 8.290 nan 0.000 0.532 162 S N 0.330 116.002 115.700 -0.047 0.000 2.573 162 S HA 0.570 5.040 4.470 0.000 0.000 0.277 162 S C 0.296 174.798 174.600 -0.164 0.000 1.346 162 S CA 0.881 59.005 58.200 -0.125 0.000 1.034 162 S CB 1.707 64.821 63.200 -0.144 0.000 0.879 162 S HN 1.821 nan 8.310 nan 0.000 0.528 163 T N -0.691 113.686 114.554 -0.296 0.000 2.906 163 T HA 0.668 5.019 4.350 0.000 0.000 0.295 163 T C -1.528 172.906 174.700 -0.444 0.000 1.075 163 T CA -0.797 61.179 62.100 -0.206 0.000 1.005 163 T CB 0.849 69.673 68.868 -0.074 0.000 1.136 163 T HN 0.625 nan 8.240 nan 0.000 0.498 164 Y N 0.234 120.621 120.300 0.145 0.000 2.406 164 Y HA 0.667 5.217 4.550 0.000 0.000 0.340 164 Y C 0.073 176.044 175.900 0.118 0.000 0.975 164 Y CA -0.851 57.353 58.100 0.172 0.000 1.056 164 Y CB 2.524 41.178 38.460 0.323 0.000 1.210 164 Y HN 0.881 nan 8.280 nan 0.000 0.448 165 Q N 1.786 121.570 119.800 -0.026 0.000 2.359 165 Q HA 0.743 5.083 4.340 0.000 0.000 0.274 165 Q C -1.549 174.097 176.000 -0.590 0.000 1.074 165 Q CA -0.678 54.953 55.803 -0.286 0.000 0.810 165 Q CB 2.323 30.978 28.738 -0.138 0.000 1.342 165 Q HN 0.653 nan 8.270 nan 0.000 0.427 166 S N 2.071 117.197 115.700 -0.957 0.000 2.541 166 S HA 0.373 4.843 4.470 0.000 0.000 0.280 166 S C -1.777 172.559 174.600 -0.440 0.000 1.112 166 S CA -0.721 57.027 58.200 -0.754 0.000 0.925 166 S CB 1.619 64.200 63.200 -1.032 0.000 1.067 166 S HN 0.737 nan 8.310 nan 0.000 0.479 167 D N 2.960 123.243 120.400 -0.194 0.000 2.225 167 D HA 0.323 4.963 4.640 0.000 0.000 0.248 167 D C 0.983 177.291 176.300 0.014 0.000 1.096 167 D CA -0.413 53.557 54.000 -0.049 0.000 0.863 167 D CB 0.866 41.649 40.800 -0.027 0.000 1.156 167 D HN 0.549 nan 8.370 nan 0.000 0.450 168 L N 2.618 123.880 121.223 0.065 0.000 2.554 168 L HA 0.007 4.348 4.340 0.000 0.000 0.226 168 L C 2.097 179.133 176.870 0.277 0.000 1.137 168 L CA 0.434 55.365 54.840 0.153 0.000 0.863 168 L CB -0.326 41.769 42.059 0.059 0.000 0.985 168 L HN 0.422 nan 8.230 nan 0.000 0.451 169 S N -1.186 114.622 115.700 0.180 0.000 2.561 169 S HA 0.046 4.516 4.470 0.000 0.000 0.225 169 S C 0.732 175.406 174.600 0.124 0.000 0.977 169 S CA 0.097 58.400 58.200 0.172 0.000 0.926 169 S CB 0.021 63.284 63.200 0.104 0.000 0.769 169 S HN 0.338 nan 8.310 nan 0.000 0.533 170 K N 0.284 120.755 120.400 0.118 0.000 2.400 170 K HA 0.535 4.856 4.320 0.000 0.000 0.246 170 K C -0.945 175.735 176.600 0.132 0.000 0.995 170 K CA -1.038 55.295 56.287 0.077 0.000 0.840 170 K CB 1.313 33.830 32.500 0.028 0.000 1.293 170 K HN 0.005 nan 8.250 nan 0.000 0.445 171 K N 0.810 121.268 120.400 0.097 0.000 2.107 171 K HA 0.182 4.502 4.320 0.000 0.000 0.251 171 K C -0.884 175.817 176.600 0.169 0.000 1.012 171 K CA -0.339 56.048 56.287 0.166 0.000 0.920 171 K CB 0.307 32.822 32.500 0.025 0.000 1.033 171 K HN 0.415 nan 8.250 nan 0.000 0.478 172 F N 3.295 123.323 119.950 0.130 0.000 2.538 172 F HA 0.054 4.581 4.527 0.000 0.000 0.371 172 F C 0.499 176.247 175.800 -0.087 0.000 1.087 172 F CA -0.126 57.883 58.000 0.015 0.000 1.250 172 F CB 0.463 39.452 39.000 -0.020 0.000 1.110 172 F HN 0.619 nan 8.300 nan 0.000 0.570 173 E N 6.357 126.068 120.200 -0.815 0.000 1.791 173 E HA -0.101 4.249 4.350 0.000 0.000 0.263 173 E C 0.105 176.423 176.600 -0.470 0.000 1.213 173 E CA -0.039 56.051 56.400 -0.515 0.000 0.991 173 E CB -0.465 28.986 29.700 -0.415 0.000 1.068 173 E HN 0.767 nan 8.360 nan 0.000 0.417 174 Y N 2.513 122.829 120.300 0.026 0.000 2.274 174 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 174 Y C 1.659 177.657 175.900 0.163 0.000 1.145 174 Y CA 1.561 59.810 58.100 0.248 0.000 1.203 174 Y CB -0.155 38.460 38.460 0.258 0.000 0.984 174 Y HN 0.405 nan 8.280 nan 0.000 0.533 175 N N -1.480 117.344 118.700 0.207 0.000 2.453 175 N HA -0.092 4.648 4.740 0.000 0.000 0.183 175 N C 1.247 176.828 175.510 0.118 0.000 1.041 175 N CA 1.379 54.510 53.050 0.135 0.000 0.900 175 N CB -0.146 38.386 38.487 0.074 0.000 0.961 175 N HN 0.156 nan 8.380 nan 0.000 0.443 176 T N -0.706 113.934 114.554 0.142 0.000 3.339 176 T HA 0.081 4.431 4.350 0.000 0.000 0.292 176 T C -0.334 174.569 174.700 0.338 0.000 1.012 176 T CA -0.469 61.787 62.100 0.261 0.000 0.937 176 T CB -0.115 68.880 68.868 0.212 0.000 1.164 176 T HN 0.097 nan 8.240 nan 0.000 0.509 177 E N 2.382 122.789 120.200 0.345 0.000 2.376 177 E HA 0.148 4.498 4.350 0.000 0.000 0.266 177 E C -0.061 176.829 176.600 0.482 0.000 1.009 177 E CA -0.317 56.343 56.400 0.433 0.000 0.902 177 E CB 0.498 30.575 29.700 0.628 0.000 0.972 177 E HN 0.155 nan 8.360 nan 0.000 0.439 178 K N 4.243 124.862 120.400 0.366 0.000 2.098 178 K HA 0.367 4.687 4.320 0.000 0.000 0.244 178 K C -2.294 174.387 176.600 0.134 0.000 1.014 178 K CA -2.074 54.389 56.287 0.292 0.000 0.917 178 K CB 0.072 32.745 32.500 0.289 0.000 1.072 178 K HN 0.420 nan 8.250 nan 0.000 0.477 179 P HA 0.183 nan 4.420 nan 0.000 0.273 179 P C -2.386 174.757 177.300 -0.262 0.000 1.250 179 P CA -1.124 61.919 63.100 -0.096 0.000 0.793 179 P CB -0.516 31.234 31.700 0.084 0.000 1.011 180 P HA 0.154 nan 4.420 nan 0.000 0.271 180 P C -0.463 176.743 177.300 -0.156 0.000 1.233 180 P CA 0.261 63.203 63.100 -0.263 0.000 0.789 180 P CB 0.125 31.725 31.700 -0.167 0.000 0.951 181 I N -2.639 117.827 120.570 -0.172 0.000 2.892 181 I HA 0.513 4.683 4.170 0.000 0.000 0.306 181 I C -0.446 175.621 176.117 -0.084 0.000 1.078 181 I CA -1.214 60.021 61.300 -0.107 0.000 1.032 181 I CB 1.774 39.689 38.000 -0.141 0.000 1.229 181 I HN -0.012 nan 8.210 nan 0.000 0.435 182 N N 4.415 123.094 118.700 -0.034 0.000 2.406 182 N HA 0.173 4.913 4.740 0.000 0.000 0.265 182 N C 1.146 176.635 175.510 -0.035 0.000 1.203 182 N CA -0.012 53.022 53.050 -0.026 0.000 0.945 182 N CB 1.261 39.749 38.487 0.001 0.000 1.165 182 N HN 0.828 nan 8.380 nan 0.000 0.485 183 I N -0.512 120.018 120.570 -0.067 0.000 2.493 183 I HA -0.163 4.007 4.170 0.000 0.000 0.254 183 I C 1.345 177.449 176.117 -0.023 0.000 1.160 183 I CA 1.106 62.358 61.300 -0.079 0.000 1.445 183 I CB -0.175 37.730 38.000 -0.157 0.000 1.086 183 I HN 0.243 nan 8.210 nan 0.000 0.433 184 D N 1.352 121.749 120.400 -0.006 0.000 2.384 184 D HA -0.216 4.424 4.640 0.000 0.000 0.222 184 D C 1.278 177.591 176.300 0.021 0.000 0.976 184 D CA 0.924 54.933 54.000 0.015 0.000 0.915 184 D CB -0.320 40.489 40.800 0.015 0.000 0.896 184 D HN 0.658 nan 8.370 nan 0.000 0.523 185 E N -0.112 120.101 120.200 0.020 0.000 2.481 185 E HA 0.210 4.560 4.350 0.000 0.000 0.198 185 E C 0.402 177.029 176.600 0.046 0.000 1.027 185 E CA -0.340 56.079 56.400 0.033 0.000 0.900 185 E CB 0.764 30.486 29.700 0.036 0.000 0.993 185 E HN 0.298 nan 8.360 nan 0.000 0.482 186 I N 1.880 122.475 120.570 0.041 0.000 2.533 186 I HA -0.052 4.118 4.170 0.000 0.000 0.284 186 I C 1.355 177.507 176.117 0.058 0.000 1.109 186 I CA 0.185 61.518 61.300 0.056 0.000 1.412 186 I CB 0.880 38.903 38.000 0.038 0.000 1.396 186 I HN -0.076 nan 8.210 nan 0.000 0.543 187 K N 3.813 124.251 120.400 0.064 0.000 2.121 187 K HA 0.139 4.459 4.320 0.000 0.000 0.203 187 K C 0.066 176.699 176.600 0.054 0.000 1.041 187 K CA 1.010 57.330 56.287 0.054 0.000 0.969 187 K CB 0.433 32.963 32.500 0.050 0.000 0.799 187 K HN 0.736 nan 8.250 nan 0.000 0.456 188 T N -0.280 114.311 114.554 0.063 0.000 2.864 188 T HA 0.512 4.862 4.350 0.000 0.000 0.299 188 T C -0.831 173.909 174.700 0.066 0.000 1.166 188 T CA -0.755 61.378 62.100 0.055 0.000 1.007 188 T CB 1.827 70.723 68.868 0.047 0.000 1.219 188 T HN -0.002 nan 8.240 nan 0.000 0.506 189 I N 1.627 122.217 120.570 0.034 0.000 2.436 189 I HA 0.432 4.603 4.170 0.000 0.000 0.289 189 I C -0.395 175.705 176.117 -0.027 0.000 1.010 189 I CA -0.744 60.567 61.300 0.018 0.000 1.098 189 I CB 1.944 39.917 38.000 -0.045 0.000 1.266 189 I HN 0.578 nan 8.210 nan 0.000 0.434 190 E N 4.992 125.207 120.200 0.024 0.000 2.187 190 E HA 0.765 5.115 4.350 0.000 0.000 0.268 190 E C -0.939 175.571 176.600 -0.151 0.000 0.896 190 E CA -0.802 55.571 56.400 -0.045 0.000 0.766 190 E CB 2.567 32.301 29.700 0.057 0.000 1.142 190 E HN 0.674 nan 8.360 nan 0.000 0.408 191 A N 3.178 125.823 122.820 -0.292 0.000 2.386 191 A HA 0.555 4.875 4.320 0.000 0.000 0.311 191 A C -0.822 176.467 177.584 -0.491 0.000 1.068 191 A CA -0.672 51.115 52.037 -0.416 0.000 0.743 191 A CB 1.270 20.071 19.000 -0.331 0.000 1.258 191 A HN 0.603 nan 8.150 nan 0.000 0.429 192 E N 1.699 121.516 120.200 -0.639 0.000 2.256 192 E HA 0.450 4.800 4.350 0.000 0.000 0.268 192 E C -1.298 175.154 176.600 -0.248 0.000 0.877 192 E CA -0.384 55.794 56.400 -0.370 0.000 0.757 192 E CB 2.107 31.660 29.700 -0.245 0.000 1.183 192 E HN 0.631 nan 8.360 nan 0.000 0.418 193 I N 2.301 122.768 120.570 -0.173 0.000 2.359 193 I HA 0.329 4.499 4.170 0.000 0.000 0.294 193 I C 0.011 176.110 176.117 -0.031 0.000 0.987 193 I CA -0.477 60.755 61.300 -0.114 0.000 1.225 193 I CB 1.132 39.041 38.000 -0.152 0.000 1.366 193 I HN 0.378 nan 8.210 nan 0.000 0.466 194 N N 0.000 118.711 118.700 0.018 0.000 1.763 194 N HA 0.000 4.740 4.740 0.000 0.000 0.220 194 N CA 0.000 53.089 53.050 0.065 0.000 0.885 194 N CB 0.000 38.529 38.487 0.071 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667