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 2xn9_1_E DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLWQL KFEcHFFNGT ERVRLLERCI YNQEESVRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDLLEQR RAAVDTYcRH NYGVGESFTV QRRVEPKVTV DATA SEQUENCE YPSKTQPLQH HNLLVcSVSG FYPGSIEVRW FRNGQEEKAG VVSTGLIQNG DATA SEQUENCE DWTFQTLVML ETVPRSGEVY TcQVEHPSVT SPLTVEWR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 0.000 0.000 0.868 2 D CB 0.000 40.803 40.800 0.005 0.000 0.688 3 T N -1.181 113.369 114.554 -0.006 0.000 6.514 3 T HA -0.191 4.159 4.350 -0.001 0.000 0.281 3 T C -0.087 174.608 174.700 -0.008 0.000 2.169 3 T CA 0.857 62.953 62.100 -0.007 0.000 3.671 3 T CB -1.195 67.672 68.868 -0.001 0.000 0.990 3 T HN 0.431 nan 8.240 nan 0.000 0.826 4 R N 2.763 123.263 120.500 0.001 0.000 2.590 4 R HA 0.417 4.757 4.340 -0.001 0.000 0.274 4 R C -2.330 173.950 176.300 -0.034 0.000 1.061 4 R CA -0.819 55.289 56.100 0.012 0.000 1.081 4 R CB 0.125 30.450 30.300 0.042 0.000 0.984 4 R HN 0.331 nan 8.270 nan 0.000 0.448 5 P HA 0.137 nan 4.420 nan 0.000 0.276 5 P C -0.833 176.210 177.300 -0.428 0.000 1.230 5 P CA -0.200 62.756 63.100 -0.241 0.000 0.776 5 P CB 0.869 32.427 31.700 -0.236 0.000 0.888 6 R N 2.232 122.432 120.500 -0.500 0.000 2.573 6 R HA 0.625 4.964 4.340 -0.001 0.000 0.272 6 R C -0.369 175.445 176.300 -0.811 0.000 1.009 6 R CA -0.445 55.401 56.100 -0.423 0.000 1.059 6 R CB 0.376 30.571 30.300 -0.175 0.000 1.112 6 R HN 0.441 nan 8.270 nan 0.000 0.517 7 F N 0.885 120.846 119.950 0.018 0.000 2.557 7 F HA 0.393 4.920 4.527 0.000 0.000 0.316 7 F C -0.479 175.347 175.800 0.044 0.000 1.141 7 F CA -0.993 57.020 58.000 0.021 0.000 0.922 7 F CB 1.592 40.667 39.000 0.124 0.000 1.194 7 F HN 0.170 nan 8.300 nan 0.000 0.443 8 L N 3.968 125.259 121.223 0.112 0.000 2.386 8 L HA 0.580 4.919 4.340 -0.001 0.000 0.271 8 L C -1.849 175.207 176.870 0.309 0.000 0.993 8 L CA -0.736 54.192 54.840 0.147 0.000 0.819 8 L CB 2.206 44.281 42.059 0.027 0.000 1.294 8 L HN 0.787 nan 8.230 nan 0.000 0.414 9 W N 6.673 128.043 121.300 0.116 0.000 2.554 9 W HA 0.498 5.158 4.660 -0.000 0.000 0.324 9 W C -1.452 175.127 176.519 0.100 0.000 1.018 9 W CA -0.553 56.885 57.345 0.156 0.000 1.243 9 W CB 1.802 31.372 29.460 0.183 0.000 1.345 9 W HN 0.576 nan 8.180 nan 0.000 0.441 10 Q N 4.400 123.991 119.800 -0.348 0.000 2.342 10 Q HA 0.518 4.857 4.340 -0.001 0.000 0.267 10 Q C -0.989 174.656 176.000 -0.591 0.000 1.038 10 Q CA -0.891 54.703 55.803 -0.348 0.000 0.832 10 Q CB 2.843 31.468 28.738 -0.187 0.000 1.323 10 Q HN 0.273 nan 8.270 nan 0.000 0.448 11 L N 2.268 123.247 121.223 -0.407 0.000 2.385 11 L HA 0.580 4.920 4.340 -0.001 0.000 0.273 11 L C -0.788 175.873 176.870 -0.349 0.000 0.990 11 L CA -0.441 54.135 54.840 -0.440 0.000 0.821 11 L CB 1.732 43.590 42.059 -0.336 0.000 1.279 11 L HN 0.594 nan 8.230 nan 0.000 0.412 12 K N 3.225 123.340 120.400 -0.475 0.000 2.482 12 K HA 0.635 4.954 4.320 -0.001 0.000 0.251 12 K C -1.579 174.715 176.600 -0.510 0.000 0.936 12 K CA -0.375 55.720 56.287 -0.319 0.000 0.791 12 K CB 2.375 34.784 32.500 -0.152 0.000 1.213 12 K HN 0.217 nan 8.250 nan 0.000 0.428 13 F N 1.894 121.891 119.950 0.079 0.000 2.434 13 F HA 0.299 4.825 4.527 -0.001 0.000 0.355 13 F C -0.021 175.890 175.800 0.185 0.000 1.115 13 F CA -0.737 57.342 58.000 0.131 0.000 1.010 13 F CB 1.577 40.648 39.000 0.118 0.000 1.234 13 F HN 0.285 nan 8.300 nan 0.000 0.439 14 E N 2.626 122.999 120.200 0.288 0.000 2.133 14 E HA 0.418 4.768 4.350 -0.001 0.000 0.274 14 E C -1.219 175.490 176.600 0.182 0.000 0.930 14 E CA -0.657 55.854 56.400 0.186 0.000 0.770 14 E CB 1.534 31.358 29.700 0.208 0.000 1.104 14 E HN 0.489 nan 8.360 nan 0.000 0.403 15 c N 3.908 122.516 118.600 0.013 0.000 2.239 15 c HA 0.263 4.833 4.570 -0.001 0.000 0.325 15 c C -0.052 173.737 174.090 -0.503 0.000 1.231 15 c CA -0.659 55.548 56.329 -0.204 0.000 1.652 15 c CB -0.702 41.675 42.510 -0.221 0.000 2.284 15 c HN 0.666 nan 8.230 nan 0.000 0.499 16 H N 2.888 121.652 119.070 -0.509 0.000 2.556 16 H HA 0.330 4.886 4.556 -0.001 0.000 0.310 16 H C -0.803 174.058 175.328 -0.778 0.000 1.057 16 H CA -0.006 55.737 56.048 -0.508 0.000 1.264 16 H CB 0.900 30.465 29.762 -0.328 0.000 1.404 16 H HN 0.512 nan 8.280 nan 0.000 0.462 17 F N 3.141 122.918 119.950 -0.287 0.000 2.420 17 F HA 0.304 4.830 4.527 -0.000 0.000 0.342 17 F C -0.199 175.326 175.800 -0.458 0.000 1.113 17 F CA -0.699 57.153 58.000 -0.248 0.000 1.059 17 F CB 0.847 39.813 39.000 -0.058 0.000 1.128 17 F HN 0.352 nan 8.300 nan 0.000 0.475 18 F N 2.389 122.443 119.950 0.174 0.000 2.445 18 F HA 0.319 4.846 4.527 -0.001 0.000 0.348 18 F C 0.021 175.866 175.800 0.076 0.000 1.125 18 F CA -1.240 56.825 58.000 0.108 0.000 0.983 18 F CB 1.332 40.367 39.000 0.059 0.000 1.198 18 F HN 0.581 nan 8.300 nan 0.000 0.436 19 N N 2.973 121.804 118.700 0.219 0.000 2.590 19 N HA -0.128 4.612 4.740 -0.001 0.000 0.273 19 N C 0.464 176.013 175.510 0.066 0.000 1.210 19 N CA 1.094 54.219 53.050 0.126 0.000 0.676 19 N CB -0.741 37.811 38.487 0.108 0.000 0.881 19 N HN 1.211 nan 8.380 nan 0.000 0.550 20 G N 1.505 110.333 108.800 0.046 0.000 2.634 20 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.318 20 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.318 20 G C 0.743 175.495 174.900 -0.247 0.000 1.207 20 G CA 1.184 46.253 45.100 -0.053 0.000 0.987 20 G HN 1.226 nan 8.290 nan 0.000 0.547 21 T N 0.734 115.126 114.554 -0.270 0.000 3.200 21 T HA 0.372 4.722 4.350 -0.001 0.000 0.284 21 T C 1.488 176.166 174.700 -0.036 0.000 1.009 21 T CA 1.199 63.149 62.100 -0.250 0.000 0.907 21 T CB 0.044 68.632 68.868 -0.466 0.000 1.120 21 T HN 0.582 nan 8.240 nan 0.000 0.534 22 E N 1.412 121.614 120.200 0.004 0.000 2.110 22 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 22 E C 1.117 177.758 176.600 0.069 0.000 0.988 22 E CA 0.715 57.135 56.400 0.034 0.000 0.804 22 E CB 0.298 30.021 29.700 0.038 0.000 0.745 22 E HN 0.278 nan 8.360 nan 0.000 0.458 23 R N 0.314 120.892 120.500 0.130 0.000 2.513 23 R HA 0.401 4.741 4.340 -0.001 0.000 0.301 23 R C -1.799 174.628 176.300 0.211 0.000 0.968 23 R CA -0.579 55.623 56.100 0.169 0.000 0.872 23 R CB 1.884 32.300 30.300 0.193 0.000 1.177 23 R HN -0.031 nan 8.270 nan 0.000 0.444 24 V N 4.300 124.282 119.914 0.114 0.000 2.769 24 V HA 0.601 4.721 4.120 -0.001 0.000 0.312 24 V C -0.354 175.752 176.094 0.020 0.000 1.061 24 V CA -0.887 61.397 62.300 -0.026 0.000 0.931 24 V CB 1.947 33.728 31.823 -0.071 0.000 1.010 24 V HN 0.718 nan 8.190 nan 0.000 0.433 25 R N 2.835 123.313 120.500 -0.036 0.000 2.575 25 R HA 0.637 4.977 4.340 -0.001 0.000 0.293 25 R C -1.951 174.367 176.300 0.031 0.000 0.983 25 R CA -0.758 55.361 56.100 0.032 0.000 0.887 25 R CB 1.825 32.182 30.300 0.096 0.000 1.184 25 R HN 0.583 nan 8.270 nan 0.000 0.445 26 L N 5.315 126.586 121.223 0.080 0.000 2.296 26 L HA 0.483 4.823 4.340 -0.001 0.000 0.286 26 L C -1.693 175.270 176.870 0.154 0.000 1.023 26 L CA -0.563 54.380 54.840 0.171 0.000 0.812 26 L CB 1.401 43.612 42.059 0.254 0.000 1.223 26 L HN 0.570 nan 8.230 nan 0.000 0.421 27 L N 5.085 126.420 121.223 0.186 0.000 2.343 27 L HA 0.543 4.883 4.340 -0.001 0.000 0.278 27 L C -0.703 176.257 176.870 0.150 0.000 0.996 27 L CA -0.045 54.867 54.840 0.120 0.000 0.831 27 L CB 1.512 43.611 42.059 0.066 0.000 1.232 27 L HN 0.796 nan 8.230 nan 0.000 0.413 28 E N 5.080 125.362 120.200 0.137 0.000 2.158 28 E HA 0.628 4.977 4.350 -0.001 0.000 0.271 28 E C -1.167 175.436 176.600 0.005 0.000 0.911 28 E CA -0.710 55.722 56.400 0.055 0.000 0.767 28 E CB 1.011 30.825 29.700 0.191 0.000 1.120 28 E HN 0.601 nan 8.360 nan 0.000 0.405 29 R N 2.955 123.372 120.500 -0.138 0.000 2.575 29 R HA 0.479 4.819 4.340 -0.001 0.000 0.293 29 R C -1.312 174.879 176.300 -0.182 0.000 0.983 29 R CA -0.656 55.394 56.100 -0.084 0.000 0.887 29 R CB 1.815 32.069 30.300 -0.078 0.000 1.184 29 R HN 0.463 nan 8.270 nan 0.000 0.445 30 C N 3.797 123.049 119.300 -0.080 0.000 2.322 30 C HA 0.608 5.067 4.460 -0.001 0.000 0.324 30 C C -0.209 174.632 174.990 -0.248 0.000 1.284 30 C CA -0.666 58.197 59.018 -0.258 0.000 1.606 30 C CB -0.046 27.740 27.740 0.077 0.000 2.251 30 C HN 0.705 nan 8.230 nan 0.000 0.502 31 I N 3.562 123.838 120.570 -0.490 0.000 2.439 31 I HA 0.261 4.430 4.170 -0.001 0.000 0.285 31 I C -0.817 175.305 176.117 0.008 0.000 1.021 31 I CA -0.416 60.784 61.300 -0.167 0.000 1.091 31 I CB 0.844 38.758 38.000 -0.143 0.000 1.242 31 I HN 0.581 nan 8.210 nan 0.000 0.439 32 Y N 6.760 127.178 120.300 0.197 0.000 2.328 32 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 32 Y C 0.654 176.674 175.900 0.200 0.000 1.008 32 Y CA -0.815 57.507 58.100 0.371 0.000 1.129 32 Y CB 0.782 39.498 38.460 0.427 0.000 1.185 32 Y HN 0.595 nan 8.280 nan 0.000 0.476 33 N N 5.980 124.408 118.700 -0.452 0.000 2.678 33 N HA -0.316 4.424 4.740 -0.001 0.000 0.268 33 N C 0.504 175.936 175.510 -0.130 0.000 1.010 33 N CA 1.614 54.447 53.050 -0.363 0.000 0.784 33 N CB -0.678 37.484 38.487 -0.541 0.000 0.905 33 N HN 0.966 nan 8.380 nan 0.000 0.552 34 Q N -2.371 117.389 119.800 -0.067 0.000 2.253 34 Q HA -0.287 4.052 4.340 -0.001 0.000 0.186 34 Q C -0.973 175.028 176.000 0.002 0.000 0.624 34 Q CA 1.688 57.472 55.803 -0.032 0.000 1.417 34 Q CB -0.640 28.076 28.738 -0.037 0.000 1.543 34 Q HN 0.712 nan 8.270 nan 0.000 0.809 35 E N 1.598 121.821 120.200 0.038 0.000 2.055 35 E HA 0.180 4.530 4.350 -0.001 0.000 0.274 35 E C -0.603 176.058 176.600 0.101 0.000 0.949 35 E CA -0.174 56.272 56.400 0.077 0.000 0.775 35 E CB 0.959 30.727 29.700 0.114 0.000 1.097 35 E HN 0.177 nan 8.360 nan 0.000 0.404 36 E N 2.036 122.273 120.200 0.061 0.000 2.480 36 E HA -0.065 4.285 4.350 -0.001 0.000 0.258 36 E C 0.458 177.120 176.600 0.103 0.000 0.984 36 E CA 0.293 56.730 56.400 0.061 0.000 0.930 36 E CB 0.562 30.283 29.700 0.036 0.000 0.936 36 E HN 0.522 nan 8.360 nan 0.000 0.466 37 S N 3.155 118.938 115.700 0.139 0.000 2.564 37 S HA 0.170 4.639 4.470 -0.001 0.000 0.231 37 S C 0.273 174.964 174.600 0.153 0.000 1.067 37 S CA -0.046 58.250 58.200 0.160 0.000 0.908 37 S CB 1.064 64.398 63.200 0.224 0.000 0.809 37 S HN 0.344 nan 8.310 nan 0.000 0.491 38 V N 2.049 122.076 119.914 0.188 0.000 3.098 38 V HA 0.714 4.834 4.120 -0.001 0.000 0.294 38 V C -2.094 174.177 176.094 0.295 0.000 1.351 38 V CA -0.953 61.497 62.300 0.250 0.000 0.999 38 V CB 2.279 34.276 31.823 0.289 0.000 1.104 38 V HN 0.804 nan 8.190 nan 0.000 0.438 39 R N 4.203 124.892 120.500 0.315 0.000 2.739 39 R HA 0.711 5.051 4.340 -0.001 0.000 0.271 39 R C -2.093 174.345 176.300 0.230 0.000 1.010 39 R CA -0.726 55.527 56.100 0.255 0.000 0.897 39 R CB 2.027 32.386 30.300 0.099 0.000 1.236 39 R HN 0.633 nan 8.270 nan 0.000 0.466 40 F N 1.559 121.427 119.950 -0.137 0.000 2.482 40 F HA 0.437 4.964 4.527 -0.001 0.000 0.331 40 F C -1.205 174.474 175.800 -0.202 0.000 1.115 40 F CA -0.575 57.158 58.000 -0.445 0.000 0.955 40 F CB 1.950 40.322 39.000 -1.047 0.000 1.136 40 F HN 0.649 nan 8.300 nan 0.000 0.452 41 D N 3.179 123.023 120.400 -0.928 0.000 2.620 41 D HA 0.168 4.807 4.640 -0.001 0.000 0.252 41 D C 0.627 176.418 176.300 -0.848 0.000 1.207 41 D CA -0.166 53.483 54.000 -0.584 0.000 0.884 41 D CB 1.975 42.571 40.800 -0.339 0.000 1.262 41 D HN 0.561 nan 8.370 nan 0.000 0.552 42 S N 2.657 118.072 115.700 -0.475 0.000 2.402 42 S HA -0.210 4.259 4.470 -0.001 0.000 0.233 42 S C 1.086 175.570 174.600 -0.193 0.000 1.030 42 S CA 0.930 58.991 58.200 -0.232 0.000 1.003 42 S CB -0.042 63.188 63.200 0.049 0.000 0.813 42 S HN 0.472 nan 8.310 nan 0.000 0.477 43 D N 0.929 121.220 120.400 -0.182 0.000 2.310 43 D HA 0.044 4.683 4.640 -0.001 0.000 0.212 43 D C 1.769 177.973 176.300 -0.159 0.000 0.965 43 D CA 0.568 54.486 54.000 -0.137 0.000 0.879 43 D CB -0.054 40.677 40.800 -0.116 0.000 0.921 43 D HN 0.432 nan 8.370 nan 0.000 0.510 44 V N -0.834 118.928 119.914 -0.253 0.000 2.788 44 V HA 0.221 4.341 4.120 -0.001 0.000 0.241 44 V C 1.887 177.857 176.094 -0.208 0.000 1.083 44 V CA 0.995 63.163 62.300 -0.220 0.000 1.103 44 V CB 0.166 31.843 31.823 -0.244 0.000 0.800 44 V HN 0.296 nan 8.190 nan 0.000 0.476 45 G N 1.380 109.963 108.800 -0.362 0.000 2.176 45 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.253 45 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.253 45 G C 0.106 175.073 174.900 0.110 0.000 0.979 45 G CA 0.555 45.587 45.100 -0.113 0.000 0.641 45 G HN 0.748 nan 8.290 nan 0.000 0.530 46 E N -1.227 118.936 120.200 -0.062 0.000 2.449 46 E HA 0.671 5.020 4.350 -0.001 0.000 0.278 46 E C -0.725 175.962 176.600 0.144 0.000 0.992 46 E CA -1.467 55.071 56.400 0.230 0.000 0.807 46 E CB 0.825 30.645 29.700 0.200 0.000 1.350 46 E HN 0.135 nan 8.360 nan 0.000 0.462 47 Y N 0.493 121.025 120.300 0.387 0.000 2.379 47 Y HA 0.344 4.894 4.550 -0.000 0.000 0.337 47 Y C 0.479 176.490 175.900 0.185 0.000 1.238 47 Y CA 0.063 58.367 58.100 0.339 0.000 1.405 47 Y CB 0.791 39.519 38.460 0.447 0.000 1.310 47 Y HN 0.203 nan 8.280 nan 0.000 0.569 48 R N 1.194 121.876 120.500 0.303 0.000 2.522 48 R HA 0.520 4.859 4.340 -0.001 0.000 0.283 48 R C -1.128 175.278 176.300 0.176 0.000 1.074 48 R CA -1.073 55.131 56.100 0.174 0.000 0.925 48 R CB 1.785 32.132 30.300 0.079 0.000 1.205 48 R HN 0.757 nan 8.270 nan 0.000 0.436 49 A N 1.988 124.888 122.820 0.134 0.000 2.488 49 A HA 0.171 4.491 4.320 -0.001 0.000 0.249 49 A C 1.159 178.794 177.584 0.085 0.000 1.083 49 A CA -0.118 51.983 52.037 0.106 0.000 0.768 49 A CB 0.555 19.595 19.000 0.067 0.000 1.017 49 A HN 0.629 nan 8.150 nan 0.000 0.496 50 V N 2.143 122.110 119.914 0.088 0.000 3.125 50 V HA 0.181 4.301 4.120 -0.001 0.000 0.249 50 V C 0.867 176.997 176.094 0.059 0.000 1.113 50 V CA 2.078 64.418 62.300 0.067 0.000 1.106 50 V CB -0.490 31.371 31.823 0.064 0.000 0.768 50 V HN 1.197 nan 8.190 nan 0.000 0.468 51 T N -3.272 111.323 114.554 0.067 0.000 2.888 51 T HA 0.489 4.839 4.350 -0.001 0.000 0.288 51 T C 0.479 175.207 174.700 0.047 0.000 1.063 51 T CA 0.152 62.287 62.100 0.058 0.000 1.010 51 T CB 1.805 70.717 68.868 0.073 0.000 1.214 51 T HN 0.057 nan 8.240 nan 0.000 0.533 52 E N -0.287 119.933 120.200 0.034 0.000 2.274 52 E HA 0.172 4.521 4.350 -0.001 0.000 0.194 52 E C 1.791 178.393 176.600 0.003 0.000 0.996 52 E CA 0.587 56.997 56.400 0.017 0.000 0.840 52 E CB -0.523 29.184 29.700 0.011 0.000 0.772 52 E HN 0.629 nan 8.360 nan 0.000 0.491 53 L N -0.879 120.351 121.223 0.012 0.000 2.191 53 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 53 L C 2.077 178.935 176.870 -0.020 0.000 1.103 53 L CA 1.201 56.033 54.840 -0.013 0.000 0.769 53 L CB -0.313 41.751 42.059 0.008 0.000 0.908 53 L HN 0.280 nan 8.230 nan 0.000 0.438 54 G N -1.066 107.746 108.800 0.021 0.000 2.712 54 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.212 54 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.212 54 G C 1.615 176.496 174.900 -0.032 0.000 1.142 54 G CA -0.022 45.089 45.100 0.019 0.000 0.789 54 G HN 0.227 nan 8.290 nan 0.000 0.535 55 R N 0.950 121.434 120.500 -0.027 0.000 2.080 55 R HA -0.089 4.250 4.340 -0.001 0.000 0.236 55 R C -0.218 176.038 176.300 -0.073 0.000 1.137 55 R CA 1.791 57.873 56.100 -0.029 0.000 0.943 55 R CB -0.720 29.569 30.300 -0.017 0.000 0.846 55 R HN 0.270 nan 8.270 nan 0.000 0.431 56 P HA -0.113 nan 4.420 nan 0.000 0.219 56 P C 0.135 177.295 177.300 -0.234 0.000 1.146 56 P CA 1.308 64.318 63.100 -0.150 0.000 0.808 56 P CB 0.004 31.601 31.700 -0.173 0.000 0.779 57 D N -0.568 119.616 120.400 -0.361 0.000 2.103 57 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 57 D C 2.067 177.972 176.300 -0.659 0.000 0.978 57 D CA 1.385 54.910 54.000 -0.791 0.000 0.829 57 D CB -0.856 39.341 40.800 -1.004 0.000 0.981 57 D HN 0.027 nan 8.370 nan 0.000 0.464 58 A N 1.923 124.613 122.820 -0.217 0.000 1.873 58 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 58 A C 2.095 179.728 177.584 0.081 0.000 1.193 58 A CA 2.303 54.385 52.037 0.076 0.000 0.629 58 A CB -0.749 18.335 19.000 0.141 0.000 0.826 58 A HN 0.464 nan 8.150 nan 0.000 0.447 59 E N -2.127 118.087 120.200 0.023 0.000 2.158 59 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 59 E C 1.973 178.619 176.600 0.077 0.000 0.982 59 E CA 1.247 57.681 56.400 0.057 0.000 0.823 59 E CB -0.555 29.168 29.700 0.040 0.000 0.766 59 E HN 0.688 nan 8.360 nan 0.000 0.468 60 Y N 1.174 121.402 120.300 -0.120 0.000 2.181 60 Y HA -0.193 4.357 4.550 -0.001 0.000 0.288 60 Y C 1.668 177.594 175.900 0.043 0.000 1.146 60 Y CA 1.427 59.468 58.100 -0.099 0.000 1.164 60 Y CB -0.323 38.002 38.460 -0.227 0.000 0.982 60 Y HN 0.058 nan 8.280 nan 0.000 0.515 61 W N 0.659 121.822 121.300 -0.229 0.000 2.418 61 W HA -0.102 4.558 4.660 -0.001 0.000 0.292 61 W C 1.887 178.304 176.519 -0.170 0.000 1.213 61 W CA 1.079 58.193 57.345 -0.385 0.000 1.283 61 W CB -1.257 27.820 29.460 -0.639 0.000 1.119 61 W HN 0.161 nan 8.180 nan 0.000 0.542 62 N N 0.033 118.853 118.700 0.199 0.000 2.512 62 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 62 N C 1.755 177.328 175.510 0.105 0.000 1.073 62 N CA 1.419 54.590 53.050 0.202 0.000 0.911 62 N CB -0.510 38.105 38.487 0.212 0.000 0.964 62 N HN 0.118 nan 8.380 nan 0.000 0.447 63 S N -0.506 115.226 115.700 0.052 0.000 2.527 63 S HA 0.044 4.514 4.470 -0.001 0.000 0.222 63 S C 0.597 175.196 174.600 -0.001 0.000 0.985 63 S CA -0.010 58.207 58.200 0.030 0.000 0.921 63 S CB 0.002 63.225 63.200 0.039 0.000 0.772 63 S HN 0.200 nan 8.310 nan 0.000 0.529 64 Q N 1.623 121.404 119.800 -0.031 0.000 2.430 64 Q HA 0.337 4.677 4.340 -0.001 0.000 0.245 64 Q C 0.807 176.799 176.000 -0.013 0.000 1.021 64 Q CA -0.481 55.295 55.803 -0.045 0.000 0.867 64 Q CB 1.569 30.241 28.738 -0.110 0.000 1.210 64 Q HN 0.363 nan 8.270 nan 0.000 0.487 65 K N 3.018 123.419 120.400 0.001 0.000 2.103 65 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 65 K C 0.994 177.592 176.600 -0.004 0.000 1.048 65 K CA 2.144 58.437 56.287 0.011 0.000 0.930 65 K CB 0.232 32.741 32.500 0.014 0.000 0.716 65 K HN 0.692 nan 8.250 nan 0.000 0.444 66 D N 1.269 121.658 120.400 -0.019 0.000 2.144 66 D HA -0.226 4.414 4.640 -0.001 0.000 0.200 66 D C 2.208 178.475 176.300 -0.055 0.000 0.978 66 D CA 0.736 54.717 54.000 -0.032 0.000 0.833 66 D CB -0.623 40.158 40.800 -0.032 0.000 0.961 66 D HN 0.291 nan 8.370 nan 0.000 0.470 67 L N -0.029 121.153 121.223 -0.067 0.000 1.994 67 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 67 L C 2.695 179.505 176.870 -0.099 0.000 1.071 67 L CA 1.082 55.860 54.840 -0.104 0.000 0.745 67 L CB -0.297 41.687 42.059 -0.123 0.000 0.892 67 L HN 0.066 nan 8.230 nan 0.000 0.431 68 L N -0.392 120.811 121.223 -0.034 0.000 2.012 68 L HA -0.279 4.061 4.340 -0.001 0.000 0.210 68 L C 2.569 179.410 176.870 -0.049 0.000 1.073 68 L CA 1.569 56.403 54.840 -0.012 0.000 0.748 68 L CB -0.581 41.529 42.059 0.085 0.000 0.891 68 L HN 0.358 nan 8.230 nan 0.000 0.431 69 E N -0.565 119.619 120.200 -0.027 0.000 2.085 69 E HA -0.282 4.068 4.350 -0.001 0.000 0.194 69 E C 2.200 178.769 176.600 -0.052 0.000 0.994 69 E CA 1.098 57.486 56.400 -0.021 0.000 0.801 69 E CB -0.122 29.571 29.700 -0.012 0.000 0.743 69 E HN 0.409 nan 8.360 nan 0.000 0.453 70 Q N 0.975 120.723 119.800 -0.087 0.000 2.050 70 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 70 Q C 2.125 178.032 176.000 -0.156 0.000 0.980 70 Q CA 1.342 57.080 55.803 -0.109 0.000 0.840 70 Q CB 0.011 28.673 28.738 -0.127 0.000 0.898 70 Q HN 0.004 nan 8.270 nan 0.000 0.424 71 R N 0.462 120.805 120.500 -0.261 0.000 2.083 71 R HA -0.044 4.295 4.340 -0.001 0.000 0.237 71 R C 2.342 178.492 176.300 -0.250 0.000 1.137 71 R CA 1.695 57.519 56.100 -0.460 0.000 0.951 71 R CB -0.438 29.242 30.300 -1.032 0.000 0.851 71 R HN 0.267 nan 8.270 nan 0.000 0.434 72 R N -0.649 119.798 120.500 -0.087 0.000 2.237 72 R HA 0.034 4.373 4.340 -0.001 0.000 0.219 72 R C 1.451 177.794 176.300 0.072 0.000 1.080 72 R CA 1.128 57.298 56.100 0.117 0.000 0.995 72 R CB -0.010 30.370 30.300 0.132 0.000 0.875 72 R HN 0.164 nan 8.270 nan 0.000 0.462 73 A N 0.107 122.940 122.820 0.021 0.000 2.348 73 A HA 0.338 4.657 4.320 -0.001 0.000 0.224 73 A C 1.896 179.507 177.584 0.046 0.000 1.227 73 A CA 0.372 52.429 52.037 0.033 0.000 0.885 73 A CB 0.201 19.210 19.000 0.014 0.000 0.933 73 A HN 0.264 nan 8.150 nan 0.000 0.506 74 A N -0.276 122.567 122.820 0.038 0.000 2.015 74 A HA 0.016 4.336 4.320 -0.001 0.000 0.219 74 A C 1.966 179.664 177.584 0.191 0.000 1.163 74 A CA 1.496 53.587 52.037 0.091 0.000 0.646 74 A CB -0.689 18.314 19.000 0.005 0.000 0.806 74 A HN 0.359 nan 8.150 nan 0.000 0.448 75 V N 0.221 120.225 119.914 0.150 0.000 2.527 75 V HA -0.293 3.827 4.120 -0.001 0.000 0.255 75 V C 2.009 178.178 176.094 0.125 0.000 1.081 75 V CA 2.491 64.868 62.300 0.129 0.000 1.092 75 V CB -0.456 31.425 31.823 0.097 0.000 0.673 75 V HN 0.580 nan 8.190 nan 0.000 0.470 76 D N -1.062 119.409 120.400 0.119 0.000 2.652 76 D HA -0.035 4.605 4.640 -0.001 0.000 0.261 76 D C 2.279 178.664 176.300 0.141 0.000 1.024 76 D CA 1.585 55.655 54.000 0.116 0.000 0.958 76 D CB -0.102 40.748 40.800 0.082 0.000 1.113 76 D HN 0.576 nan 8.370 nan 0.000 0.471 77 T N -1.223 113.399 114.554 0.115 0.000 2.929 77 T HA -0.186 4.164 4.350 -0.001 0.000 0.271 77 T C 1.766 176.543 174.700 0.127 0.000 1.085 77 T CA 0.994 63.142 62.100 0.080 0.000 1.125 77 T CB -0.166 68.717 68.868 0.025 0.000 0.874 77 T HN 0.143 nan 8.240 nan 0.000 0.494 78 Y N -0.159 120.170 120.300 0.050 0.000 2.808 78 Y HA 0.290 4.840 4.550 -0.000 0.000 0.244 78 Y C 2.532 178.543 175.900 0.185 0.000 1.033 78 Y CA -0.569 57.570 58.100 0.066 0.000 1.415 78 Y CB -0.295 38.163 38.460 -0.004 0.000 1.420 78 Y HN 0.202 nan 8.280 nan 0.000 0.484 79 c N 2.083 120.681 118.600 -0.003 0.000 2.440 79 c HA -0.143 4.426 4.570 -0.001 0.000 0.282 79 c C 2.652 176.943 174.090 0.334 0.000 1.223 79 c CA 1.701 58.069 56.329 0.065 0.000 1.744 79 c CB -1.279 41.254 42.510 0.038 0.000 2.061 79 c HN 0.532 nan 8.230 nan 0.000 0.456 80 R N -0.325 120.350 120.500 0.292 0.000 2.127 80 R HA -0.173 4.167 4.340 -0.001 0.000 0.238 80 R C 2.062 178.461 176.300 0.165 0.000 1.134 80 R CA 1.873 58.109 56.100 0.227 0.000 0.975 80 R CB -0.667 29.711 30.300 0.129 0.000 0.865 80 R HN 0.751 nan 8.270 nan 0.000 0.447 81 H N 1.095 120.214 119.070 0.082 0.000 2.293 81 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 81 H C 1.751 177.095 175.328 0.026 0.000 1.082 81 H CA 1.898 57.975 56.048 0.049 0.000 1.308 81 H CB 0.052 29.844 29.762 0.050 0.000 1.375 81 H HN 0.077 nan 8.280 nan 0.000 0.495 82 N N -0.379 118.367 118.700 0.077 0.000 2.216 82 N HA -0.171 4.569 4.740 -0.001 0.000 0.183 82 N C 1.669 177.123 175.510 -0.094 0.000 1.017 82 N CA 1.142 54.180 53.050 -0.019 0.000 0.861 82 N CB -0.808 37.649 38.487 -0.050 0.000 0.986 82 N HN 0.409 nan 8.380 nan 0.000 0.428 83 Y N 1.661 121.839 120.300 -0.203 0.000 2.040 83 Y HA -0.251 4.298 4.550 -0.001 0.000 0.275 83 Y C 2.424 178.121 175.900 -0.338 0.000 1.171 83 Y CA 2.210 60.063 58.100 -0.411 0.000 1.123 83 Y CB -0.834 37.236 38.460 -0.650 0.000 0.963 83 Y HN 0.086 nan 8.280 nan 0.000 0.493 84 G N -0.957 107.850 108.800 0.011 0.000 2.442 84 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 84 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 84 G C 1.751 176.531 174.900 -0.199 0.000 1.141 84 G CA 1.416 46.469 45.100 -0.077 0.000 0.763 84 G HN 0.397 nan 8.290 nan 0.000 0.554 85 V N 1.020 120.785 119.914 -0.248 0.000 2.295 85 V HA -0.018 4.101 4.120 -0.001 0.000 0.246 85 V C 2.695 178.650 176.094 -0.231 0.000 1.049 85 V CA 1.998 64.177 62.300 -0.202 0.000 1.024 85 V CB -0.643 31.087 31.823 -0.155 0.000 0.648 85 V HN 0.451 nan 8.190 nan 0.000 0.447 86 G N -1.362 107.174 108.800 -0.440 0.000 3.523 86 G HA2 0.055 4.015 3.960 -0.001 0.000 0.270 86 G HA3 0.055 4.015 3.960 -0.001 0.000 0.270 86 G C 1.111 175.358 174.900 -1.089 0.000 1.134 86 G CA 0.209 44.672 45.100 -1.062 0.000 0.825 86 G HN 0.530 nan 8.290 nan 0.000 0.534 87 E N 1.007 120.808 120.200 -0.665 0.000 2.051 87 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 87 E C 2.698 179.043 176.600 -0.425 0.000 0.991 87 E CA 1.491 57.566 56.400 -0.541 0.000 0.799 87 E CB 0.003 29.510 29.700 -0.322 0.000 0.748 87 E HN 0.457 nan 8.360 nan 0.000 0.449 88 S N 0.292 115.796 115.700 -0.326 0.000 2.383 88 S HA -0.191 4.279 4.470 -0.001 0.000 0.229 88 S C 1.617 176.138 174.600 -0.131 0.000 1.030 88 S CA 1.370 59.475 58.200 -0.159 0.000 1.002 88 S CB -0.623 62.554 63.200 -0.038 0.000 0.829 88 S HN 0.479 nan 8.310 nan 0.000 0.467 89 F N 1.368 121.194 119.950 -0.206 0.000 2.653 89 F HA 0.509 5.036 4.527 -0.001 0.000 0.304 89 F C 1.415 176.990 175.800 -0.374 0.000 1.092 89 F CA 0.076 57.904 58.000 -0.286 0.000 1.279 89 F CB -0.323 38.481 39.000 -0.326 0.000 1.044 89 F HN 0.354 nan 8.300 nan 0.000 0.564 90 T N -3.761 110.531 114.554 -0.437 0.000 3.361 90 T HA 0.123 4.473 4.350 -0.001 0.000 0.241 90 T C 1.506 176.178 174.700 -0.048 0.000 0.998 90 T CA 0.836 62.793 62.100 -0.237 0.000 1.215 90 T CB -0.779 67.926 68.868 -0.272 0.000 1.196 90 T HN -0.048 nan 8.240 nan 0.000 0.376 91 V N 2.426 122.223 119.914 -0.195 0.000 2.392 91 V HA -0.080 4.040 4.120 -0.001 0.000 0.249 91 V C 2.113 178.200 176.094 -0.011 0.000 1.059 91 V CA 2.023 64.250 62.300 -0.121 0.000 1.051 91 V CB -0.810 30.837 31.823 -0.293 0.000 0.658 91 V HN 0.599 nan 8.190 nan 0.000 0.455 92 Q N -0.965 118.806 119.800 -0.049 0.000 2.172 92 Q HA 0.205 4.544 4.340 -0.001 0.000 0.217 92 Q C 0.763 176.783 176.000 0.033 0.000 0.832 92 Q CA -0.280 55.519 55.803 -0.007 0.000 1.010 92 Q CB 0.484 29.195 28.738 -0.046 0.000 1.133 92 Q HN 0.483 nan 8.270 nan 0.000 0.489 93 R N 1.408 121.948 120.500 0.066 0.000 2.449 93 R HA 0.188 4.527 4.340 -0.001 0.000 0.296 93 R C -0.820 175.631 176.300 0.252 0.000 1.047 93 R CA 0.211 56.361 56.100 0.082 0.000 1.018 93 R CB 0.414 30.652 30.300 -0.103 0.000 0.962 93 R HN -0.096 nan 8.270 nan 0.000 0.428 94 R N 3.093 123.707 120.500 0.190 0.000 2.451 94 R HA 0.359 4.699 4.340 -0.001 0.000 0.307 94 R C -1.455 174.991 176.300 0.243 0.000 0.965 94 R CA -0.512 55.736 56.100 0.247 0.000 0.865 94 R CB 2.216 32.612 30.300 0.160 0.000 1.174 94 R HN 0.344 nan 8.270 nan 0.000 0.455 95 V N 1.852 121.976 119.914 0.350 0.000 2.487 95 V HA 0.384 4.504 4.120 -0.001 0.000 0.298 95 V C -0.113 176.157 176.094 0.294 0.000 1.028 95 V CA -0.952 61.515 62.300 0.278 0.000 0.860 95 V CB 1.744 33.727 31.823 0.265 0.000 0.991 95 V HN 0.687 nan 8.190 nan 0.000 0.427 96 E N 6.575 126.887 120.200 0.186 0.000 2.289 96 E HA 0.336 4.685 4.350 -0.001 0.000 0.278 96 E C -2.328 174.306 176.600 0.057 0.000 1.032 96 E CA -1.765 54.701 56.400 0.110 0.000 0.854 96 E CB 1.429 31.184 29.700 0.091 0.000 1.046 96 E HN 0.485 nan 8.360 nan 0.000 0.409 97 P HA 0.123 nan 4.420 nan 0.000 0.275 97 P C -1.060 176.230 177.300 -0.016 0.000 1.228 97 P CA -0.125 62.958 63.100 -0.028 0.000 0.786 97 P CB 0.677 32.200 31.700 -0.295 0.000 0.927 98 K N 2.207 122.626 120.400 0.031 0.000 2.227 98 K HA 0.478 4.798 4.320 -0.001 0.000 0.280 98 K C -0.307 176.295 176.600 0.004 0.000 1.041 98 K CA -0.626 55.675 56.287 0.022 0.000 0.905 98 K CB 0.262 32.791 32.500 0.047 0.000 1.068 98 K HN 0.390 nan 8.250 nan 0.000 0.470 99 V N 1.912 121.818 119.914 -0.014 0.000 2.513 99 V HA 0.738 4.858 4.120 -0.001 0.000 0.299 99 V C 0.134 176.234 176.094 0.010 0.000 1.035 99 V CA -0.657 61.623 62.300 -0.034 0.000 0.889 99 V CB 1.897 33.670 31.823 -0.083 0.000 0.988 99 V HN 0.947 nan 8.190 nan 0.000 0.440 100 T N 3.110 117.677 114.554 0.021 0.000 2.993 100 T HA 0.588 4.938 4.350 -0.001 0.000 0.312 100 T C -1.077 173.657 174.700 0.056 0.000 1.115 100 T CA -0.361 61.792 62.100 0.090 0.000 1.027 100 T CB 1.959 70.921 68.868 0.158 0.000 1.116 100 T HN 0.384 nan 8.240 nan 0.000 0.464 101 V N 4.677 124.648 119.914 0.095 0.000 2.540 101 V HA 0.799 4.919 4.120 -0.001 0.000 0.302 101 V C -1.322 174.767 176.094 -0.008 0.000 1.035 101 V CA -0.813 61.479 62.300 -0.013 0.000 0.873 101 V CB 1.231 33.109 31.823 0.092 0.000 0.992 101 V HN 0.926 nan 8.190 nan 0.000 0.428 102 Y N 3.904 124.062 120.300 -0.236 0.000 2.592 102 Y HA 0.797 5.347 4.550 -0.001 0.000 0.334 102 Y C -3.162 172.474 175.900 -0.439 0.000 1.136 102 Y CA -3.170 54.759 58.100 -0.284 0.000 1.042 102 Y CB 1.532 39.955 38.460 -0.062 0.000 1.325 102 Y HN 0.421 nan 8.280 nan 0.000 0.457 103 P HA 0.117 nan 4.420 nan 0.000 0.271 103 P C -0.202 177.123 177.300 0.042 0.000 1.216 103 P CA -0.003 62.955 63.100 -0.237 0.000 0.771 103 P CB 1.351 33.011 31.700 -0.067 0.000 0.864 104 S N 2.769 118.440 115.700 -0.048 0.000 2.580 104 S HA 0.093 4.563 4.470 -0.001 0.000 0.266 104 S C 0.572 175.214 174.600 0.069 0.000 1.354 104 S CA -0.362 57.869 58.200 0.053 0.000 1.008 104 S CB 0.346 63.534 63.200 -0.020 0.000 0.898 104 S HN 0.392 nan 8.310 nan 0.000 0.555 105 K N 0.801 121.248 120.400 0.078 0.000 2.981 105 K HA 0.279 4.598 4.320 -0.001 0.000 0.213 105 K C 0.160 176.778 176.600 0.030 0.000 1.154 105 K CA -0.206 56.111 56.287 0.049 0.000 1.111 105 K CB 0.285 32.808 32.500 0.040 0.000 0.975 105 K HN 0.742 nan 8.250 nan 0.000 0.462 106 T N 0.101 114.669 114.554 0.022 0.000 2.631 106 T HA 0.068 4.417 4.350 -0.001 0.000 0.217 106 T C -1.849 172.854 174.700 0.005 0.000 0.958 106 T CA 0.145 62.252 62.100 0.012 0.000 1.308 106 T CB 0.571 69.446 68.868 0.010 0.000 1.866 106 T HN 0.510 nan 8.240 nan 0.000 0.429 107 Q N 0.925 120.723 119.800 -0.003 0.000 3.204 107 Q HA -0.033 4.307 4.340 -0.001 0.000 0.041 107 Q C -3.242 172.749 176.000 -0.014 0.000 1.691 107 Q CA -0.504 55.292 55.803 -0.011 0.000 0.251 107 Q CB -2.172 26.560 28.738 -0.011 0.000 0.582 107 Q HN 0.520 nan 8.270 nan 0.000 0.322 108 P HA 0.735 nan 4.420 nan 0.000 0.300 108 P C -0.764 176.476 177.300 -0.100 0.000 1.326 108 P CA -0.048 63.020 63.100 -0.054 0.000 0.844 108 P CB 1.452 33.115 31.700 -0.061 0.000 0.992 109 L N -0.257 120.905 121.223 -0.101 0.000 2.400 109 L HA 0.718 5.058 4.340 -0.001 0.000 0.261 109 L C 0.110 176.973 176.870 -0.012 0.000 1.554 109 L CA 0.255 55.066 54.840 -0.048 0.000 0.774 109 L CB -0.495 41.529 42.059 -0.058 0.000 0.964 109 L HN 0.856 nan 8.230 nan 0.000 0.524 110 Q N -1.449 118.366 119.800 0.025 0.000 3.240 110 Q HA 0.442 4.781 4.340 -0.001 0.000 0.024 110 Q C 1.379 177.439 176.000 0.099 0.000 1.714 110 Q CA 2.189 58.024 55.803 0.052 0.000 0.236 110 Q CB -2.391 26.367 28.738 0.033 0.000 0.682 110 Q HN 3.325 nan 8.270 nan 0.000 0.322 111 H N -1.424 117.707 119.070 0.103 0.000 2.820 111 H HA 0.021 4.577 4.556 -0.001 0.000 0.295 111 H C 0.275 175.722 175.328 0.199 0.000 1.187 111 H CA 2.457 58.578 56.048 0.122 0.000 1.144 111 H CB -1.850 27.981 29.762 0.115 0.000 1.354 111 H HN 2.200 nan 8.280 nan 0.000 0.395 112 H N -0.762 118.309 119.070 0.002 0.000 3.042 112 H HA 0.639 5.194 4.556 -0.001 0.000 0.346 112 H C -0.658 174.657 175.328 -0.022 0.000 1.294 112 H CA -0.053 55.988 56.048 -0.012 0.000 1.141 112 H CB 1.488 31.236 29.762 -0.022 0.000 1.872 112 H HN 0.623 nan 8.280 nan 0.000 0.541 113 N N 1.791 120.501 118.700 0.016 0.000 2.397 113 N HA 0.287 5.026 4.740 -0.001 0.000 0.291 113 N C -1.774 173.656 175.510 -0.134 0.000 1.065 113 N CA -0.620 52.401 53.050 -0.047 0.000 0.884 113 N CB 1.871 40.326 38.487 -0.053 0.000 1.551 113 N HN 0.239 nan 8.380 nan 0.000 0.487 114 L N 4.441 125.580 121.223 -0.139 0.000 2.265 114 L HA 0.526 4.865 4.340 -0.001 0.000 0.289 114 L C -1.323 175.360 176.870 -0.312 0.000 1.033 114 L CA -0.393 54.327 54.840 -0.200 0.000 0.814 114 L CB 0.774 42.765 42.059 -0.113 0.000 1.203 114 L HN 0.470 nan 8.230 nan 0.000 0.423 115 L N 5.268 126.203 121.223 -0.480 0.000 2.343 115 L HA 0.601 4.941 4.340 -0.001 0.000 0.275 115 L C -0.492 176.146 176.870 -0.386 0.000 1.056 115 L CA -0.231 54.240 54.840 -0.615 0.000 0.804 115 L CB 1.997 43.461 42.059 -0.992 0.000 1.203 115 L HN 0.313 nan 8.230 nan 0.000 0.440 116 V N 1.777 121.471 119.914 -0.366 0.000 2.444 116 V HA 0.308 4.428 4.120 -0.001 0.000 0.294 116 V C -0.675 175.285 176.094 -0.223 0.000 1.022 116 V CA -0.672 61.446 62.300 -0.304 0.000 0.850 116 V CB 1.664 33.096 31.823 -0.653 0.000 0.992 116 V HN 0.834 nan 8.190 nan 0.000 0.426 117 c N 5.740 124.353 118.600 0.022 0.000 2.251 117 c HA 0.699 5.269 4.570 -0.001 0.000 0.323 117 c C 0.685 174.673 174.090 -0.169 0.000 1.241 117 c CA -0.456 55.752 56.329 -0.201 0.000 1.601 117 c CB -0.118 42.050 42.510 -0.570 0.000 2.251 117 c HN 0.972 nan 8.230 nan 0.000 0.488 118 S N 5.672 121.296 115.700 -0.126 0.000 2.433 118 S HA 0.684 5.153 4.470 -0.001 0.000 0.310 118 S C -0.555 174.034 174.600 -0.018 0.000 1.097 118 S CA -0.546 57.642 58.200 -0.019 0.000 1.103 118 S CB 1.231 64.491 63.200 0.100 0.000 0.992 118 S HN 1.388 nan 8.310 nan 0.000 0.469 119 V N 1.685 121.587 119.914 -0.019 0.000 2.384 119 V HA 0.904 5.024 4.120 -0.001 0.000 0.287 119 V C -0.081 176.108 176.094 0.159 0.000 1.020 119 V CA -0.299 61.973 62.300 -0.046 0.000 0.850 119 V CB 0.445 32.100 31.823 -0.279 0.000 0.987 119 V HN 1.117 nan 8.190 nan 0.000 0.436 120 S N 3.068 118.881 115.700 0.188 0.000 2.634 120 S HA 0.842 5.312 4.470 -0.001 0.000 0.296 120 S C 0.773 175.550 174.600 0.294 0.000 1.104 120 S CA 0.071 58.430 58.200 0.266 0.000 0.920 120 S CB 1.431 64.723 63.200 0.154 0.000 1.111 120 S HN 2.720 nan 8.310 nan 0.000 0.493 121 G N 0.815 109.750 108.800 0.224 0.000 2.249 121 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.273 121 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.273 121 G C -0.287 174.752 174.900 0.231 0.000 1.036 121 G CA 0.744 45.943 45.100 0.166 0.000 0.824 121 G HN 1.665 nan 8.290 nan 0.000 0.504 122 F N -1.342 118.680 119.950 0.121 0.000 2.492 122 F HA 0.860 5.386 4.527 -0.000 0.000 0.327 122 F C -0.524 175.493 175.800 0.361 0.000 1.079 122 F CA -3.087 54.983 58.000 0.116 0.000 0.967 122 F CB 1.390 40.294 39.000 -0.160 0.000 1.169 122 F HN 0.101 nan 8.300 nan 0.000 0.472 123 Y N 4.159 124.688 120.300 0.383 0.000 2.433 123 Y HA 0.593 5.142 4.550 -0.001 0.000 0.337 123 Y C -2.896 173.290 175.900 0.476 0.000 1.026 123 Y CA -2.298 56.049 58.100 0.413 0.000 1.037 123 Y CB 2.602 41.258 38.460 0.325 0.000 1.245 123 Y HN 0.546 nan 8.280 nan 0.000 0.443 124 P HA 0.292 nan 4.420 nan 0.000 0.310 124 P C 0.214 177.283 177.300 -0.385 0.000 1.309 124 P CA -0.183 62.505 63.100 -0.687 0.000 0.769 124 P CB 1.400 32.750 31.700 -0.583 0.000 1.327 125 G N -0.573 107.693 108.800 -0.890 0.000 2.534 125 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.217 125 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.217 125 G C 0.573 175.240 174.900 -0.387 0.000 1.128 125 G CA 0.337 44.706 45.100 -1.218 0.000 0.784 125 G HN 0.652 nan 8.290 nan 0.000 0.542 126 S N -0.249 115.318 115.700 -0.221 0.000 2.498 126 S HA 0.558 5.028 4.470 -0.001 0.000 0.281 126 S C -0.443 174.143 174.600 -0.024 0.000 1.265 126 S CA -0.453 57.682 58.200 -0.109 0.000 1.071 126 S CB 1.140 64.276 63.200 -0.106 0.000 0.894 126 S HN 0.265 nan 8.310 nan 0.000 0.491 127 I N 0.960 121.510 120.570 -0.033 0.000 2.753 127 I HA 0.554 4.724 4.170 -0.001 0.000 0.291 127 I C -0.846 175.228 176.117 -0.071 0.000 1.425 127 I CA -0.235 61.037 61.300 -0.046 0.000 1.039 127 I CB 1.809 39.717 38.000 -0.153 0.000 1.349 127 I HN 0.823 nan 8.210 nan 0.000 0.430 128 E N 6.333 126.490 120.200 -0.072 0.000 2.145 128 E HA 0.677 5.027 4.350 -0.001 0.000 0.270 128 E C -1.664 174.879 176.600 -0.095 0.000 0.906 128 E CA -0.485 55.876 56.400 -0.066 0.000 0.761 128 E CB 2.146 31.823 29.700 -0.037 0.000 1.116 128 E HN 0.390 nan 8.360 nan 0.000 0.408 129 V N 3.403 123.250 119.914 -0.112 0.000 2.459 129 V HA 0.722 4.842 4.120 -0.001 0.000 0.295 129 V C 0.067 176.077 176.094 -0.141 0.000 1.029 129 V CA -0.765 61.437 62.300 -0.163 0.000 0.874 129 V CB 1.376 33.068 31.823 -0.218 0.000 0.985 129 V HN 0.820 nan 8.190 nan 0.000 0.438 130 R N 2.541 122.957 120.500 -0.140 0.000 2.673 130 R HA 0.464 4.804 4.340 -0.001 0.000 0.281 130 R C -1.761 174.505 176.300 -0.057 0.000 0.991 130 R CA -0.544 55.514 56.100 -0.069 0.000 0.896 130 R CB 2.464 32.791 30.300 0.045 0.000 1.201 130 R HN 0.671 nan 8.270 nan 0.000 0.457 131 W N 2.365 123.645 121.300 -0.034 0.000 2.496 131 W HA 0.483 5.142 4.660 -0.001 0.000 0.327 131 W C -0.574 175.870 176.519 -0.126 0.000 1.086 131 W CA -0.373 57.001 57.345 0.047 0.000 1.222 131 W CB 1.125 30.593 29.460 0.013 0.000 1.304 131 W HN 0.354 nan 8.180 nan 0.000 0.547 132 F N 1.225 121.438 119.950 0.439 0.000 2.556 132 F HA 0.660 5.186 4.527 -0.001 0.000 0.314 132 F C 0.562 176.494 175.800 0.220 0.000 1.106 132 F CA -1.148 57.000 58.000 0.247 0.000 0.911 132 F CB 1.305 40.396 39.000 0.152 0.000 1.190 132 F HN 0.241 nan 8.300 nan 0.000 0.448 133 R N 1.637 122.256 120.500 0.199 0.000 2.246 133 R HA 0.452 4.792 4.340 -0.001 0.000 0.332 133 R C -0.058 176.223 176.300 -0.031 0.000 0.974 133 R CA -0.829 55.220 56.100 -0.085 0.000 0.837 133 R CB -0.202 29.988 30.300 -0.183 0.000 1.145 133 R HN 0.758 nan 8.270 nan 0.000 0.467 134 N N 1.444 120.107 118.700 -0.061 0.000 2.714 134 N HA -0.220 4.519 4.740 -0.001 0.000 0.252 134 N C 1.101 176.642 175.510 0.051 0.000 1.014 134 N CA 2.137 55.176 53.050 -0.019 0.000 0.735 134 N CB -1.235 37.219 38.487 -0.055 0.000 0.924 134 N HN 1.920 nan 8.380 nan 0.000 0.540 135 G N -0.834 108.039 108.800 0.122 0.000 2.184 135 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.264 135 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.264 135 G C -0.127 174.958 174.900 0.309 0.000 0.975 135 G CA 0.866 46.055 45.100 0.149 0.000 0.642 135 G HN 0.763 nan 8.290 nan 0.000 0.536 136 Q N 0.503 120.469 119.800 0.277 0.000 2.322 136 Q HA 0.562 4.901 4.340 -0.001 0.000 0.265 136 Q C 0.104 176.159 176.000 0.092 0.000 0.985 136 Q CA -0.665 55.254 55.803 0.194 0.000 0.849 136 Q CB 0.948 29.732 28.738 0.078 0.000 1.274 136 Q HN 0.475 nan 8.270 nan 0.000 0.449 137 E N 3.219 123.326 120.200 -0.155 0.000 2.360 137 E HA 0.020 4.369 4.350 -0.001 0.000 0.269 137 E C -0.825 175.636 176.600 -0.231 0.000 1.022 137 E CA -0.147 55.902 56.400 -0.585 0.000 0.887 137 E CB 0.816 30.039 29.700 -0.795 0.000 0.990 137 E HN 0.451 nan 8.360 nan 0.000 0.426 138 E N 2.651 122.755 120.200 -0.161 0.000 2.179 138 E HA 0.236 4.586 4.350 -0.001 0.000 0.275 138 E C 0.089 176.667 176.600 -0.037 0.000 0.945 138 E CA -0.111 56.257 56.400 -0.053 0.000 0.792 138 E CB 1.811 31.515 29.700 0.007 0.000 1.125 138 E HN 0.643 nan 8.360 nan 0.000 0.397 139 K N 1.186 121.568 120.400 -0.031 0.000 2.435 139 K HA 0.448 4.767 4.320 -0.001 0.000 0.199 139 K C 0.775 177.374 176.600 -0.003 0.000 1.153 139 K CA 0.683 56.961 56.287 -0.015 0.000 0.974 139 K CB 0.480 32.965 32.500 -0.026 0.000 0.997 139 K HN 0.534 nan 8.250 nan 0.000 0.547 140 A N 0.255 123.070 122.820 -0.009 0.000 2.407 140 A HA 0.521 4.841 4.320 -0.001 0.000 0.248 140 A C 1.511 179.087 177.584 -0.014 0.000 1.082 140 A CA 0.307 52.339 52.037 -0.008 0.000 0.785 140 A CB -0.590 18.406 19.000 -0.008 0.000 1.020 140 A HN 1.718 nan 8.150 nan 0.000 0.489 141 G N 0.312 109.105 108.800 -0.013 0.000 2.366 141 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.299 141 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.299 141 G C -0.047 174.834 174.900 -0.032 0.000 1.020 141 G CA 0.413 45.498 45.100 -0.024 0.000 1.026 141 G HN 1.447 nan 8.290 nan 0.000 0.512 142 V N -0.632 119.284 119.914 0.002 0.000 2.459 142 V HA 0.726 4.846 4.120 -0.001 0.000 0.295 142 V C 0.266 176.383 176.094 0.038 0.000 1.029 142 V CA -0.979 61.346 62.300 0.041 0.000 0.874 142 V CB 2.062 33.943 31.823 0.097 0.000 0.985 142 V HN 0.252 nan 8.190 nan 0.000 0.438 143 V N 3.390 123.332 119.914 0.047 0.000 2.686 143 V HA 0.642 4.761 4.120 -0.001 0.000 0.306 143 V C -0.293 175.830 176.094 0.047 0.000 1.065 143 V CA -0.122 62.198 62.300 0.033 0.000 0.894 143 V CB 2.351 34.181 31.823 0.013 0.000 1.004 143 V HN 0.932 nan 8.190 nan 0.000 0.424 144 S N 1.961 117.684 115.700 0.037 0.000 2.542 144 S HA 0.455 4.925 4.470 -0.001 0.000 0.293 144 S C 1.188 175.808 174.600 0.033 0.000 1.089 144 S CA 0.210 58.432 58.200 0.037 0.000 0.961 144 S CB 2.035 65.254 63.200 0.030 0.000 1.062 144 S HN 1.008 nan 8.310 nan 0.000 0.483 145 T N 1.320 115.897 114.554 0.039 0.000 2.821 145 T HA 0.388 4.737 4.350 -0.001 0.000 0.267 145 T C 1.258 175.985 174.700 0.045 0.000 1.046 145 T CA 0.854 62.979 62.100 0.042 0.000 1.139 145 T CB -1.133 67.766 68.868 0.052 0.000 0.871 145 T HN 1.868 nan 8.240 nan 0.000 0.454 146 G N 1.161 109.990 108.800 0.049 0.000 2.707 146 G HA2 0.038 3.998 3.960 -0.001 0.000 0.686 146 G HA3 0.038 3.998 3.960 -0.001 0.000 0.686 146 G C -0.897 174.055 174.900 0.087 0.000 1.315 146 G CA -0.679 44.453 45.100 0.054 0.000 0.832 146 G HN 0.450 nan 8.290 nan 0.000 0.573 147 L N 0.334 121.616 121.223 0.099 0.000 2.490 147 L HA 0.304 4.644 4.340 -0.001 0.000 0.274 147 L C 0.893 177.877 176.870 0.190 0.000 1.201 147 L CA 0.215 55.158 54.840 0.172 0.000 0.869 147 L CB 0.490 42.626 42.059 0.129 0.000 1.123 147 L HN 0.479 nan 8.230 nan 0.000 0.484 148 I N 3.703 124.401 120.570 0.214 0.000 2.389 148 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 148 I C 0.254 176.389 176.117 0.030 0.000 0.999 148 I CA -0.515 60.852 61.300 0.110 0.000 1.129 148 I CB 1.596 39.639 38.000 0.071 0.000 1.288 148 I HN 0.620 nan 8.210 nan 0.000 0.444 149 Q N 5.326 125.057 119.800 -0.115 0.000 2.322 149 Q HA 0.272 4.612 4.340 -0.001 0.000 0.256 149 Q C 0.451 176.282 176.000 -0.282 0.000 0.960 149 Q CA -0.356 55.190 55.803 -0.428 0.000 0.934 149 Q CB 0.947 29.417 28.738 -0.445 0.000 1.200 149 Q HN 0.417 nan 8.270 nan 0.000 0.435 150 N N 3.167 121.695 118.700 -0.287 0.000 2.515 150 N HA 0.027 4.767 4.740 -0.001 0.000 0.191 150 N C 0.820 176.238 175.510 -0.152 0.000 1.182 150 N CA 0.829 53.781 53.050 -0.163 0.000 0.879 150 N CB 0.439 38.857 38.487 -0.116 0.000 0.984 150 N HN 0.848 nan 8.380 nan 0.000 0.453 151 G N 2.895 111.563 108.800 -0.219 0.000 2.536 151 G HA2 -0.427 3.533 3.960 -0.001 0.000 0.277 151 G HA3 -0.427 3.533 3.960 -0.001 0.000 0.277 151 G C 0.165 174.947 174.900 -0.197 0.000 1.155 151 G CA 0.524 45.503 45.100 -0.202 0.000 0.960 151 G HN 0.436 nan 8.290 nan 0.000 0.544 152 D N 0.374 120.734 120.400 -0.065 0.000 3.171 152 D HA -0.275 4.365 4.640 -0.001 0.000 0.198 152 D C 0.809 177.226 176.300 0.195 0.000 1.181 152 D CA 2.334 56.375 54.000 0.068 0.000 0.695 152 D CB -1.515 39.309 40.800 0.041 0.000 1.020 152 D HN 1.719 nan 8.370 nan 0.000 0.396 153 W N -1.800 119.419 121.300 -0.135 0.000 4.034 153 W HA -0.228 4.431 4.660 -0.001 0.000 0.345 153 W C 0.348 176.854 176.519 -0.021 0.000 1.308 153 W CA 0.842 58.105 57.345 -0.138 0.000 0.740 153 W CB -2.765 26.547 29.460 -0.247 0.000 2.404 153 W HN 0.582 nan 8.180 nan 0.000 1.353 154 T N -2.938 111.633 114.554 0.029 0.000 2.912 154 T HA 0.771 5.121 4.350 -0.001 0.000 0.299 154 T C -0.473 174.052 174.700 -0.291 0.000 1.052 154 T CA -0.911 61.191 62.100 0.004 0.000 0.996 154 T CB 1.899 70.788 68.868 0.036 0.000 1.070 154 T HN -0.055 nan 8.240 nan 0.000 0.465 155 F N 1.334 120.980 119.950 -0.506 0.000 2.457 155 F HA 0.703 5.229 4.527 -0.001 0.000 0.330 155 F C 0.614 176.093 175.800 -0.535 0.000 1.069 155 F CA -0.506 57.064 58.000 -0.717 0.000 1.009 155 F CB 1.781 39.969 39.000 -1.354 0.000 1.276 155 F HN 0.862 nan 8.300 nan 0.000 0.492 156 Q N -0.249 119.587 119.800 0.060 0.000 2.391 156 Q HA 0.645 4.985 4.340 -0.001 0.000 0.279 156 Q C -1.616 174.587 176.000 0.339 0.000 1.028 156 Q CA -0.958 55.034 55.803 0.315 0.000 0.836 156 Q CB 2.419 31.263 28.738 0.177 0.000 1.414 156 Q HN 0.609 nan 8.270 nan 0.000 0.397 157 T N 1.395 116.146 114.554 0.328 0.000 2.923 157 T HA 0.596 4.946 4.350 -0.001 0.000 0.311 157 T C -1.958 172.796 174.700 0.089 0.000 1.183 157 T CA -0.492 61.717 62.100 0.181 0.000 1.020 157 T CB 1.299 70.269 68.868 0.169 0.000 1.165 157 T HN 0.484 nan 8.240 nan 0.000 0.482 158 L N 4.399 125.658 121.223 0.061 0.000 2.313 158 L HA 0.672 5.011 4.340 -0.001 0.000 0.283 158 L C -0.244 176.637 176.870 0.018 0.000 1.013 158 L CA -0.709 54.146 54.840 0.025 0.000 0.816 158 L CB 1.771 43.854 42.059 0.040 0.000 1.236 158 L HN 0.550 nan 8.230 nan 0.000 0.419 159 V N 1.001 120.915 119.914 -0.000 0.000 2.417 159 V HA 0.755 4.875 4.120 -0.001 0.000 0.291 159 V C -0.049 176.182 176.094 0.228 0.000 1.024 159 V CA -0.700 61.642 62.300 0.070 0.000 0.861 159 V CB 1.502 33.324 31.823 -0.002 0.000 0.985 159 V HN 0.645 nan 8.190 nan 0.000 0.436 160 M N 5.360 125.078 119.600 0.196 0.000 2.472 160 M HA 0.760 5.240 4.480 -0.001 0.000 0.331 160 M C -0.854 175.472 176.300 0.044 0.000 1.170 160 M CA -0.712 54.654 55.300 0.110 0.000 1.009 160 M CB 1.666 34.266 32.600 0.000 0.000 1.672 160 M HN 0.809 nan 8.290 nan 0.000 0.453 161 L N 2.083 123.143 121.223 -0.273 0.000 2.409 161 L HA 0.536 4.876 4.340 -0.001 0.000 0.272 161 L C -0.971 175.669 176.870 -0.383 0.000 0.980 161 L CA -0.273 54.278 54.840 -0.482 0.000 0.826 161 L CB 1.698 43.036 42.059 -1.202 0.000 1.268 161 L HN 0.539 nan 8.230 nan 0.000 0.407 162 E N 3.256 123.322 120.200 -0.224 0.000 2.265 162 E HA 0.252 4.601 4.350 -0.001 0.000 0.272 162 E C -0.327 176.170 176.600 -0.171 0.000 1.067 162 E CA 0.098 56.414 56.400 -0.140 0.000 0.900 162 E CB 0.541 30.214 29.700 -0.046 0.000 1.017 162 E HN 0.648 nan 8.360 nan 0.000 0.431 163 T N -1.663 112.772 114.554 -0.198 0.000 2.807 163 T HA 0.579 4.928 4.350 -0.001 0.000 0.279 163 T C 0.010 174.581 174.700 -0.215 0.000 0.993 163 T CA -1.009 60.979 62.100 -0.187 0.000 0.970 163 T CB 1.300 69.980 68.868 -0.313 0.000 0.950 163 T HN 0.195 nan 8.240 nan 0.000 0.441 164 V N 3.874 123.657 119.914 -0.219 0.000 2.270 164 V HA 0.597 4.717 4.120 -0.001 0.000 0.263 164 V C -2.184 173.838 176.094 -0.120 0.000 1.066 164 V CA -2.386 59.705 62.300 -0.349 0.000 0.857 164 V CB -0.004 31.613 31.823 -0.343 0.000 1.099 164 V HN 0.802 nan 8.190 nan 0.000 0.476 165 P HA 0.617 nan 4.420 nan 0.000 0.271 165 P C -0.654 176.667 177.300 0.036 0.000 1.216 165 P CA -0.135 63.001 63.100 0.060 0.000 0.776 165 P CB 0.907 32.651 31.700 0.073 0.000 0.881 166 R N 0.399 120.932 120.500 0.055 0.000 2.808 166 R HA 0.534 4.874 4.340 -0.001 0.000 0.272 166 R C -0.338 175.966 176.300 0.008 0.000 0.995 166 R CA -0.921 55.187 56.100 0.014 0.000 0.917 166 R CB 1.577 31.874 30.300 -0.005 0.000 1.217 166 R HN 0.370 nan 8.270 nan 0.000 0.471 167 S N 0.069 115.765 115.700 -0.005 0.000 2.533 167 S HA 0.337 4.807 4.470 -0.001 0.000 0.282 167 S C 1.162 175.747 174.600 -0.025 0.000 1.304 167 S CA 1.467 59.660 58.200 -0.013 0.000 1.063 167 S CB 0.402 63.594 63.200 -0.012 0.000 0.881 167 S HN 0.824 nan 8.310 nan 0.000 0.493 168 G N 3.662 112.443 108.800 -0.031 0.000 2.268 168 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.240 168 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.240 168 G C -0.072 174.794 174.900 -0.057 0.000 1.010 168 G CA 0.202 45.278 45.100 -0.041 0.000 0.618 168 G HN 0.711 nan 8.290 nan 0.000 0.516 169 E N 0.341 120.499 120.200 -0.070 0.000 2.502 169 E HA 0.344 4.694 4.350 -0.001 0.000 0.261 169 E C 0.012 176.547 176.600 -0.109 0.000 0.974 169 E CA 0.358 56.675 56.400 -0.139 0.000 0.936 169 E CB 1.070 30.640 29.700 -0.218 0.000 0.926 169 E HN 0.219 nan 8.360 nan 0.000 0.459 170 V N 5.013 124.850 119.914 -0.128 0.000 2.378 170 V HA 0.189 4.309 4.120 -0.001 0.000 0.288 170 V C -0.837 175.245 176.094 -0.020 0.000 1.016 170 V CA -0.715 61.574 62.300 -0.019 0.000 0.840 170 V CB 0.288 32.118 31.823 0.011 0.000 0.994 170 V HN 0.533 nan 8.190 nan 0.000 0.431 171 Y N 2.254 122.695 120.300 0.235 0.000 2.299 171 Y HA 0.567 5.117 4.550 -0.001 0.000 0.326 171 Y C 0.956 177.095 175.900 0.399 0.000 1.164 171 Y CA -0.160 58.133 58.100 0.321 0.000 1.234 171 Y CB 1.652 40.302 38.460 0.317 0.000 1.219 171 Y HN 0.568 nan 8.280 nan 0.000 0.497 172 T N 1.956 116.880 114.554 0.616 0.000 2.848 172 T HA 0.268 4.618 4.350 -0.001 0.000 0.285 172 T C -1.257 173.706 174.700 0.439 0.000 0.995 172 T CA -0.650 61.711 62.100 0.435 0.000 0.970 172 T CB 1.025 70.004 68.868 0.184 0.000 0.976 172 T HN 0.744 nan 8.240 nan 0.000 0.441 173 c N 4.156 122.794 118.600 0.063 0.000 2.255 173 c HA 0.555 5.125 4.570 -0.001 0.000 0.326 173 c C 0.102 174.087 174.090 -0.175 0.000 1.258 173 c CA -0.320 55.782 56.329 -0.379 0.000 1.676 173 c CB -0.490 41.538 42.510 -0.803 0.000 2.314 173 c HN 0.940 nan 8.230 nan 0.000 0.509 174 Q N 4.237 123.988 119.800 -0.083 0.000 2.293 174 Q HA 0.677 5.017 4.340 -0.001 0.000 0.261 174 Q C -1.465 174.478 176.000 -0.096 0.000 0.960 174 Q CA -0.424 55.350 55.803 -0.048 0.000 0.882 174 Q CB 1.720 30.508 28.738 0.082 0.000 1.275 174 Q HN 0.694 nan 8.270 nan 0.000 0.445 175 V N 4.178 124.025 119.914 -0.113 0.000 2.407 175 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 175 V C -0.733 175.312 176.094 -0.081 0.000 1.018 175 V CA -0.650 61.567 62.300 -0.137 0.000 0.842 175 V CB 1.715 33.416 31.823 -0.204 0.000 0.996 175 V HN 0.796 nan 8.190 nan 0.000 0.426 176 E N 4.219 124.386 120.200 -0.055 0.000 2.151 176 E HA 0.514 4.864 4.350 -0.001 0.000 0.275 176 E C -1.009 175.604 176.600 0.022 0.000 0.936 176 E CA -0.449 55.942 56.400 -0.015 0.000 0.777 176 E CB 1.709 31.402 29.700 -0.011 0.000 1.108 176 E HN 0.719 nan 8.360 nan 0.000 0.401 177 H N 3.132 122.151 119.070 -0.086 0.000 3.046 177 H HA 0.171 4.727 4.556 -0.001 0.000 0.363 177 H C -2.312 172.996 175.328 -0.033 0.000 1.203 177 H CA -1.894 54.105 56.048 -0.081 0.000 1.169 177 H CB 2.374 32.065 29.762 -0.119 0.000 1.851 177 H HN 0.227 nan 8.280 nan 0.000 0.546 178 P HA -0.128 nan 4.420 nan 0.000 0.222 178 P C 1.245 178.457 177.300 -0.146 0.000 1.147 178 P CA 1.516 64.436 63.100 -0.299 0.000 0.790 178 P CB 0.189 31.692 31.700 -0.328 0.000 0.780 179 S N -1.486 114.179 115.700 -0.058 0.000 2.561 179 S HA 0.052 4.521 4.470 -0.001 0.000 0.225 179 S C 0.721 175.396 174.600 0.125 0.000 0.977 179 S CA 0.100 58.388 58.200 0.147 0.000 0.926 179 S CB -1.163 62.234 63.200 0.327 0.000 0.769 179 S HN 0.067 nan 8.310 nan 0.000 0.533 180 V N -0.838 119.137 119.914 0.103 0.000 2.656 180 V HA 0.706 4.826 4.120 -0.001 0.000 0.307 180 V C 0.872 176.982 176.094 0.027 0.000 1.051 180 V CA -0.158 62.179 62.300 0.062 0.000 0.893 180 V CB 1.183 33.043 31.823 0.061 0.000 0.999 180 V HN 0.268 nan 8.190 nan 0.000 0.426 181 T N 0.089 114.653 114.554 0.016 0.000 3.113 181 T HA 0.267 4.616 4.350 -0.001 0.000 0.256 181 T C 0.627 175.327 174.700 0.000 0.000 1.131 181 T CA 0.680 62.783 62.100 0.005 0.000 1.074 181 T CB -0.483 68.388 68.868 0.005 0.000 0.944 181 T HN 1.690 nan 8.240 nan 0.000 0.516 182 S N -0.017 115.683 115.700 -0.000 0.000 2.547 182 S HA 0.666 5.136 4.470 -0.001 0.000 0.270 182 S C -3.407 171.186 174.600 -0.012 0.000 1.150 182 S CA -1.476 56.719 58.200 -0.008 0.000 0.850 182 S CB 1.110 64.303 63.200 -0.012 0.000 1.118 182 S HN 0.051 nan 8.310 nan 0.000 0.461 183 P HA 0.294 nan 4.420 nan 0.000 0.268 183 P C -1.008 176.267 177.300 -0.042 0.000 1.208 183 P CA -0.303 62.778 63.100 -0.031 0.000 0.777 183 P CB 0.219 31.895 31.700 -0.041 0.000 0.875 184 L N 1.783 122.975 121.223 -0.051 0.000 2.289 184 L HA 0.465 4.805 4.340 -0.001 0.000 0.285 184 L C 0.535 177.359 176.870 -0.077 0.000 1.049 184 L CA -0.255 54.550 54.840 -0.059 0.000 0.804 184 L CB 1.112 43.131 42.059 -0.067 0.000 1.195 184 L HN 0.431 nan 8.230 nan 0.000 0.428 185 T N 0.251 114.765 114.554 -0.068 0.000 2.841 185 T HA 0.686 5.035 4.350 -0.001 0.000 0.285 185 T C -0.555 174.126 174.700 -0.032 0.000 0.991 185 T CA -0.737 61.321 62.100 -0.071 0.000 0.966 185 T CB 1.756 70.568 68.868 -0.094 0.000 0.962 185 T HN 0.154 nan 8.240 nan 0.000 0.438 186 V N 2.779 122.683 119.914 -0.017 0.000 2.495 186 V HA 0.493 4.612 4.120 -0.001 0.000 0.298 186 V C -0.041 176.127 176.094 0.123 0.000 1.031 186 V CA -0.779 61.546 62.300 0.042 0.000 0.871 186 V CB 1.668 33.509 31.823 0.031 0.000 0.988 186 V HN 0.980 nan 8.190 nan 0.000 0.432 187 E N 2.578 122.871 120.200 0.156 0.000 2.191 187 E HA 0.463 4.812 4.350 -0.001 0.000 0.278 187 E C -1.669 175.131 176.600 0.334 0.000 0.972 187 E CA -0.534 55.995 56.400 0.214 0.000 0.804 187 E CB 1.815 31.588 29.700 0.122 0.000 1.110 187 E HN 0.625 nan 8.360 nan 0.000 0.394 188 W N 2.509 123.920 121.300 0.185 0.000 3.033 188 W HA 0.461 5.121 4.660 -0.000 0.000 0.336 188 W C -0.928 175.707 176.519 0.193 0.000 1.173 188 W CA -0.436 57.019 57.345 0.184 0.000 1.185 188 W CB 1.391 30.977 29.460 0.210 0.000 1.425 188 W HN 0.469 nan 8.180 nan 0.000 0.536 189 R N 0.000 120.067 120.500 -0.722 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 189 R CA 0.000 55.737 56.100 -0.606 0.000 0.921 189 R CB 0.000 30.083 30.300 -0.362 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535