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 2okw_1_C DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKQHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQCA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.658 176.870 -0.353 0.000 1.165 7 L CA 0.000 54.653 54.840 -0.311 0.000 0.813 7 L CB 0.000 41.739 42.059 -0.534 0.000 0.961 8 F N 0.151 120.115 119.950 0.023 0.000 2.654 8 F HA 0.138 4.666 4.527 0.000 0.000 0.303 8 F C 2.175 178.010 175.800 0.059 0.000 1.099 8 F CA 0.661 58.706 58.000 0.075 0.000 1.270 8 F CB -0.062 38.948 39.000 0.018 0.000 1.024 8 F HN -0.038 nan 8.300 nan 0.000 0.548 9 T N -2.336 112.309 114.554 0.152 0.000 2.849 9 T HA 0.056 4.406 4.350 0.000 0.000 0.270 9 T C 1.312 176.058 174.700 0.077 0.000 1.066 9 T CA 1.227 63.379 62.100 0.087 0.000 1.130 9 T CB -0.407 68.486 68.868 0.042 0.000 0.864 9 T HN 0.268 nan 8.240 nan 0.000 0.481 10 G N 0.203 109.060 108.800 0.095 0.000 3.217 10 G HA2 0.560 4.521 3.960 0.000 0.000 0.213 10 G HA3 0.560 4.521 3.960 0.000 0.000 0.213 10 G C -1.095 173.892 174.900 0.145 0.000 1.294 10 G CA -0.664 44.495 45.100 0.097 0.000 0.987 10 G HN 0.237 nan 8.290 nan 0.000 0.584 11 V N 0.378 120.365 119.914 0.121 0.000 2.508 11 V HA 0.398 4.518 4.120 0.000 0.000 0.281 11 V C -0.134 176.032 176.094 0.119 0.000 1.041 11 V CA -0.240 62.132 62.300 0.119 0.000 1.016 11 V CB 0.961 32.829 31.823 0.075 0.000 0.984 11 V HN 0.356 nan 8.190 nan 0.000 0.478 12 V N 7.842 127.856 119.914 0.166 0.000 2.487 12 V HA 0.417 4.537 4.120 0.000 0.000 0.298 12 V C -2.140 174.009 176.094 0.090 0.000 1.028 12 V CA -1.832 60.581 62.300 0.188 0.000 0.860 12 V CB 2.278 34.325 31.823 0.375 0.000 0.991 12 V HN 0.744 nan 8.190 nan 0.000 0.427 13 P HA 0.334 nan 4.420 nan 0.000 0.271 13 P C -0.909 176.386 177.300 -0.007 0.000 1.218 13 P CA 0.107 63.206 63.100 -0.003 0.000 0.780 13 P CB 1.270 32.976 31.700 0.009 0.000 0.901 14 I N 2.132 122.663 120.570 -0.066 0.000 2.689 14 I HA 0.441 4.611 4.170 0.000 0.000 0.299 14 I C -0.369 175.714 176.117 -0.056 0.000 1.059 14 I CA -1.122 60.144 61.300 -0.056 0.000 1.055 14 I CB 2.173 40.103 38.000 -0.115 0.000 1.243 14 I HN 0.183 nan 8.210 nan 0.000 0.425 15 L N 6.510 127.720 121.223 -0.022 0.000 2.408 15 L HA 0.733 5.073 4.340 0.000 0.000 0.268 15 L C -1.381 175.513 176.870 0.039 0.000 0.986 15 L CA -0.480 54.356 54.840 -0.007 0.000 0.820 15 L CB 2.046 44.103 42.059 -0.003 0.000 1.303 15 L HN 0.318 nan 8.230 nan 0.000 0.411 16 V N 3.885 123.850 119.914 0.085 0.000 2.638 16 V HA 0.671 4.791 4.120 0.000 0.000 0.306 16 V C -0.913 175.279 176.094 0.165 0.000 1.052 16 V CA -0.600 61.802 62.300 0.169 0.000 0.885 16 V CB 1.855 33.900 31.823 0.371 0.000 0.999 16 V HN 0.700 nan 8.190 nan 0.000 0.424 17 E N 4.436 124.708 120.200 0.120 0.000 2.244 17 E HA 0.534 4.884 4.350 0.000 0.000 0.260 17 E C -1.302 175.338 176.600 0.068 0.000 0.884 17 E CA -0.380 56.076 56.400 0.093 0.000 0.777 17 E CB 3.052 32.785 29.700 0.055 0.000 1.197 17 E HN 0.658 nan 8.360 nan 0.000 0.416 18 L N 2.485 123.745 121.223 0.063 0.000 2.385 18 L HA 0.526 4.866 4.340 0.000 0.000 0.273 18 L C -1.192 175.626 176.870 -0.086 0.000 0.990 18 L CA -0.562 54.276 54.840 -0.003 0.000 0.821 18 L CB 1.560 43.629 42.059 0.016 0.000 1.279 18 L HN 0.222 nan 8.230 nan 0.000 0.412 19 D N 3.890 124.196 120.400 -0.158 0.000 2.391 19 D HA 0.627 5.267 4.640 0.000 0.000 0.245 19 D C -0.403 175.641 176.300 -0.428 0.000 1.069 19 D CA -0.016 53.831 54.000 -0.255 0.000 0.831 19 D CB 2.276 42.982 40.800 -0.157 0.000 1.204 19 D HN 0.769 nan 8.370 nan 0.000 0.503 20 G N 0.685 108.986 108.800 -0.831 0.000 2.605 20 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 20 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 20 G C -1.498 172.907 174.900 -0.826 0.000 1.304 20 G CA -0.458 44.017 45.100 -1.041 0.000 0.941 20 G HN 0.289 nan 8.290 nan 0.000 0.475 21 D N 0.155 120.334 120.400 -0.368 0.000 2.616 21 D HA 0.386 5.026 4.640 0.000 0.000 0.238 21 D C -1.340 175.005 176.300 0.076 0.000 1.354 21 D CA -0.213 53.740 54.000 -0.077 0.000 0.970 21 D CB 2.003 42.764 40.800 -0.064 0.000 1.369 21 D HN 0.171 nan 8.370 nan 0.000 0.585 22 V N 4.635 124.681 119.914 0.220 0.000 2.376 22 V HA 0.303 4.424 4.120 0.000 0.000 0.287 22 V C 0.311 176.559 176.094 0.258 0.000 1.015 22 V CA -0.747 61.669 62.300 0.194 0.000 0.834 22 V CB 1.147 32.999 31.823 0.048 0.000 1.001 22 V HN 0.678 nan 8.190 nan 0.000 0.428 23 N N 4.062 122.922 118.700 0.267 0.000 2.725 23 N HA -0.214 4.527 4.740 0.000 0.000 0.249 23 N C 1.164 176.785 175.510 0.185 0.000 1.103 23 N CA 1.936 55.144 53.050 0.263 0.000 0.707 23 N CB -1.064 37.615 38.487 0.320 0.000 1.043 23 N HN 1.436 nan 8.380 nan 0.000 0.553 24 G N -2.180 106.683 108.800 0.105 0.000 2.241 24 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 24 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 24 G C -0.196 174.653 174.900 -0.085 0.000 0.998 24 G CA 0.331 45.414 45.100 -0.028 0.000 0.621 24 G HN 0.670 nan 8.290 nan 0.000 0.519 25 H N 1.696 120.801 119.070 0.059 0.000 2.934 25 H HA 0.547 5.103 4.556 0.000 0.000 0.273 25 H C 0.551 175.977 175.328 0.164 0.000 1.121 25 H CA 0.250 56.345 56.048 0.079 0.000 1.451 25 H CB 0.626 30.413 29.762 0.042 0.000 1.469 25 H HN 0.290 nan 8.280 nan 0.000 0.476 26 K N 3.599 124.104 120.400 0.175 0.000 2.174 26 K HA 0.412 4.732 4.320 0.000 0.000 0.275 26 K C -0.776 175.945 176.600 0.200 0.000 1.015 26 K CA -0.509 55.835 56.287 0.095 0.000 0.933 26 K CB 0.853 33.349 32.500 -0.007 0.000 1.025 26 K HN 0.490 nan 8.250 nan 0.000 0.463 27 F N -2.203 117.723 119.950 -0.041 0.000 2.686 27 F HA 0.593 5.120 4.527 0.000 0.000 0.311 27 F C -1.035 174.739 175.800 -0.045 0.000 1.128 27 F CA -1.040 56.931 58.000 -0.048 0.000 0.946 27 F CB 1.417 40.363 39.000 -0.090 0.000 1.336 27 F HN 0.214 nan 8.300 nan 0.000 0.457 28 S N 0.954 116.711 115.700 0.096 0.000 2.536 28 S HA 0.816 5.286 4.470 0.000 0.000 0.287 28 S C -1.402 173.299 174.600 0.169 0.000 1.101 28 S CA -0.733 57.487 58.200 0.033 0.000 0.950 28 S CB 2.078 65.291 63.200 0.021 0.000 1.056 28 S HN 0.623 nan 8.310 nan 0.000 0.481 29 V N 2.321 122.336 119.914 0.169 0.000 2.588 29 V HA 0.624 4.744 4.120 0.000 0.000 0.304 29 V C -0.491 175.758 176.094 0.259 0.000 1.042 29 V CA -0.539 61.926 62.300 0.276 0.000 0.877 29 V CB 2.100 34.112 31.823 0.314 0.000 0.996 29 V HN 0.859 nan 8.190 nan 0.000 0.425 30 S N 2.475 118.349 115.700 0.291 0.000 2.519 30 S HA 0.828 5.298 4.470 0.000 0.000 0.309 30 S C 0.124 174.877 174.600 0.255 0.000 1.100 30 S CA -0.512 57.823 58.200 0.226 0.000 1.059 30 S CB 1.782 65.064 63.200 0.136 0.000 1.008 30 S HN 1.104 nan 8.310 nan 0.000 0.478 31 G N 1.691 110.618 108.800 0.212 0.000 2.519 31 G HA2 0.739 4.700 3.960 0.000 0.000 0.307 31 G HA3 0.739 4.700 3.960 0.000 0.000 0.307 31 G C -1.440 173.355 174.900 -0.175 0.000 1.266 31 G CA -0.590 44.453 45.100 -0.094 0.000 0.970 31 G HN 0.570 nan 8.290 nan 0.000 0.481 32 E N -0.698 119.321 120.200 -0.301 0.000 2.390 32 E HA 0.678 5.028 4.350 0.000 0.000 0.277 32 E C -0.059 176.385 176.600 -0.260 0.000 0.939 32 E CA -0.560 55.716 56.400 -0.207 0.000 0.769 32 E CB 2.747 32.371 29.700 -0.126 0.000 1.251 32 E HN 0.979 nan 8.360 nan 0.000 0.450 33 G N 1.256 109.934 108.800 -0.202 0.000 2.452 33 G HA2 0.297 4.258 3.960 0.000 0.000 0.224 33 G HA3 0.297 4.258 3.960 0.000 0.000 0.224 33 G C -1.652 173.138 174.900 -0.183 0.000 1.208 33 G CA -0.443 44.535 45.100 -0.204 0.000 0.946 33 G HN 0.586 nan 8.290 nan 0.000 0.481 34 E N -1.291 118.776 120.200 -0.222 0.000 2.412 34 E HA 0.620 4.970 4.350 0.000 0.000 0.279 34 E C -0.588 175.777 176.600 -0.393 0.000 0.984 34 E CA -0.827 55.428 56.400 -0.242 0.000 0.788 34 E CB 1.816 31.436 29.700 -0.133 0.000 1.277 34 E HN 1.307 nan 8.360 nan 0.000 0.455 35 G N 0.511 108.968 108.800 -0.573 0.000 2.542 35 G HA2 0.430 4.390 3.960 0.000 0.000 0.311 35 G HA3 0.430 4.390 3.960 0.000 0.000 0.311 35 G C -1.486 173.320 174.900 -0.158 0.000 1.298 35 G CA -0.485 44.126 45.100 -0.814 0.000 0.973 35 G HN 0.448 nan 8.290 nan 0.000 0.487 36 D N 1.726 122.161 120.400 0.059 0.000 2.404 36 D HA 0.404 5.044 4.640 0.000 0.000 0.267 36 D C 1.314 177.788 176.300 0.289 0.000 1.194 36 D CA -0.178 53.962 54.000 0.233 0.000 0.910 36 D CB 1.346 42.303 40.800 0.262 0.000 1.090 36 D HN 0.349 nan 8.370 nan 0.000 0.511 37 A N 2.254 125.330 122.820 0.426 0.000 1.986 37 A HA -0.180 4.140 4.320 0.000 0.000 0.220 37 A C 2.041 179.687 177.584 0.103 0.000 1.171 37 A CA 1.704 53.924 52.037 0.305 0.000 0.640 37 A CB -0.391 18.767 19.000 0.264 0.000 0.811 37 A HN 0.523 nan 8.150 nan 0.000 0.451 38 T N -1.387 113.141 114.554 -0.043 0.000 2.778 38 T HA -0.169 4.181 4.350 0.000 0.000 0.269 38 T C 0.957 175.414 174.700 -0.404 0.000 1.050 38 T CA 1.899 63.803 62.100 -0.326 0.000 1.137 38 T CB -0.377 68.099 68.868 -0.655 0.000 0.860 38 T HN 0.674 nan 8.240 nan 0.000 0.468 39 Y N -0.485 119.906 120.300 0.152 0.000 2.557 39 Y HA 0.463 5.013 4.550 0.000 0.000 0.247 39 Y C 1.655 177.676 175.900 0.202 0.000 1.164 39 Y CA -0.898 57.299 58.100 0.161 0.000 1.218 39 Y CB -0.123 38.443 38.460 0.176 0.000 1.210 39 Y HN 0.193 nan 8.280 nan 0.000 0.529 40 G N 1.427 110.382 108.800 0.257 0.000 2.283 40 G HA2 -0.358 3.602 3.960 0.000 0.000 0.280 40 G HA3 -0.358 3.602 3.960 0.000 0.000 0.280 40 G C 0.223 175.236 174.900 0.187 0.000 1.029 40 G CA 0.551 45.780 45.100 0.214 0.000 0.840 40 G HN 0.372 nan 8.290 nan 0.000 0.505 41 K N -0.222 120.269 120.400 0.153 0.000 2.185 41 K HA 0.723 5.043 4.320 0.000 0.000 0.269 41 K C -0.013 176.456 176.600 -0.219 0.000 0.987 41 K CA -0.876 55.334 56.287 -0.129 0.000 0.865 41 K CB 0.563 33.058 32.500 -0.008 0.000 1.090 41 K HN 0.166 nan 8.250 nan 0.000 0.450 42 L N 3.332 124.341 121.223 -0.357 0.000 2.365 42 L HA 0.450 4.790 4.340 0.000 0.000 0.273 42 L C -0.649 176.036 176.870 -0.308 0.000 1.000 42 L CA -0.838 53.811 54.840 -0.318 0.000 0.819 42 L CB 2.285 44.204 42.059 -0.235 0.000 1.284 42 L HN 0.794 nan 8.230 nan 0.000 0.418 43 T N 1.486 115.880 114.554 -0.266 0.000 2.985 43 T HA 0.739 5.089 4.350 0.000 0.000 0.315 43 T C -0.759 173.803 174.700 -0.230 0.000 1.001 43 T CA -0.563 61.406 62.100 -0.218 0.000 1.016 43 T CB 0.769 69.531 68.868 -0.177 0.000 0.993 43 T HN 0.308 nan 8.240 nan 0.000 0.454 44 L N 1.673 122.750 121.223 -0.244 0.000 2.376 44 L HA 0.738 5.078 4.340 0.000 0.000 0.258 44 L C -0.547 176.070 176.870 -0.421 0.000 1.013 44 L CA -1.118 53.486 54.840 -0.392 0.000 0.822 44 L CB 2.801 44.533 42.059 -0.546 0.000 1.388 44 L HN 0.577 nan 8.230 nan 0.000 0.413 45 K N 1.319 121.388 120.400 -0.551 0.000 2.507 45 K HA 0.590 4.910 4.320 0.000 0.000 0.252 45 K C -1.928 174.367 176.600 -0.509 0.000 0.943 45 K CA -0.412 55.653 56.287 -0.370 0.000 0.808 45 K CB 1.284 33.665 32.500 -0.198 0.000 1.142 45 K HN 0.310 nan 8.250 nan 0.000 0.426 46 F N 4.438 124.341 119.950 -0.078 0.000 2.469 46 F HA 0.499 5.026 4.527 0.000 0.000 0.332 46 F C 0.180 175.990 175.800 0.018 0.000 1.103 46 F CA -0.948 57.044 58.000 -0.014 0.000 0.979 46 F CB 1.243 40.252 39.000 0.015 0.000 1.137 46 F HN 0.183 nan 8.300 nan 0.000 0.463 47 I N 2.199 122.980 120.570 0.351 0.000 2.509 47 I HA 0.172 4.342 4.170 0.000 0.000 0.293 47 I C -0.561 175.838 176.117 0.470 0.000 1.020 47 I CA -0.811 60.695 61.300 0.343 0.000 1.088 47 I CB 1.632 39.743 38.000 0.185 0.000 1.267 47 I HN 0.611 nan 8.210 nan 0.000 0.430 48 C N 6.388 125.993 119.300 0.510 0.000 2.192 48 C HA 0.243 4.703 4.460 0.000 0.000 0.337 48 C C 1.875 177.003 174.990 0.230 0.000 1.103 48 C CA -0.115 59.117 59.018 0.356 0.000 1.581 48 C CB -1.221 26.671 27.740 0.253 0.000 2.070 48 C HN 0.989 nan 8.230 nan 0.000 0.485 49 T N 1.024 115.693 114.554 0.191 0.000 2.962 49 T HA -0.158 4.192 4.350 0.000 0.000 0.270 49 T C 1.360 176.121 174.700 0.103 0.000 1.088 49 T CA 1.940 64.117 62.100 0.129 0.000 1.127 49 T CB -0.577 68.355 68.868 0.106 0.000 0.883 49 T HN 0.838 nan 8.240 nan 0.000 0.493 50 T N -1.760 112.861 114.554 0.112 0.000 3.129 50 T HA 0.555 4.905 4.350 0.000 0.000 0.251 50 T C 1.396 176.144 174.700 0.081 0.000 1.117 50 T CA 0.168 62.322 62.100 0.091 0.000 1.034 50 T CB -0.300 68.631 68.868 0.106 0.000 0.968 50 T HN 0.925 nan 8.240 nan 0.000 0.526 51 G N 1.547 110.399 108.800 0.087 0.000 2.637 51 G HA2 -0.095 3.866 3.960 0.000 0.000 0.211 51 G HA3 -0.095 3.866 3.960 0.000 0.000 0.211 51 G C -1.123 173.814 174.900 0.062 0.000 1.213 51 G CA -0.828 44.313 45.100 0.069 0.000 1.207 51 G HN 0.492 nan 8.290 nan 0.000 0.559 52 K N 0.396 120.811 120.400 0.024 0.000 2.298 52 K HA 0.522 4.842 4.320 0.000 0.000 0.280 52 K C -0.311 176.234 176.600 -0.091 0.000 1.032 52 K CA -0.506 55.769 56.287 -0.020 0.000 0.958 52 K CB 1.726 34.201 32.500 -0.041 0.000 0.978 52 K HN 0.400 nan 8.250 nan 0.000 0.472 53 L N 6.331 127.439 121.223 -0.191 0.000 2.319 53 L HA 0.144 4.484 4.340 0.000 0.000 0.280 53 L C -1.540 175.108 176.870 -0.369 0.000 1.099 53 L CA -1.343 53.230 54.840 -0.445 0.000 0.828 53 L CB 0.857 42.430 42.059 -0.810 0.000 1.150 53 L HN 0.552 nan 8.230 nan 0.000 0.442 54 P HA -0.029 nan 4.420 nan 0.000 0.237 54 P C -0.203 176.773 177.300 -0.541 0.000 1.178 54 P CA 0.612 63.479 63.100 -0.388 0.000 0.766 54 P CB 0.088 31.560 31.700 -0.380 0.000 0.876 55 V N -5.226 114.306 119.914 -0.637 0.000 3.102 55 V HA 0.706 4.826 4.120 0.000 0.000 0.312 55 V C -3.207 172.623 176.094 -0.440 0.000 1.135 55 V CA -3.345 58.566 62.300 -0.648 0.000 1.022 55 V CB 1.401 32.870 31.823 -0.591 0.000 1.056 55 V HN -0.345 nan 8.190 nan 0.000 0.436 56 P HA 0.212 nan 4.420 nan 0.000 0.271 56 P C -0.204 177.062 177.300 -0.056 0.000 1.216 56 P CA 0.229 63.283 63.100 -0.077 0.000 0.776 56 P CB 0.424 32.079 31.700 -0.074 0.000 0.881 57 W N 4.223 125.572 121.300 0.080 0.000 2.338 57 W HA -0.132 4.528 4.660 0.000 0.000 0.304 57 W C -0.644 175.930 176.519 0.091 0.000 1.212 57 W CA 1.532 58.932 57.345 0.092 0.000 1.264 57 W CB -2.353 27.241 29.460 0.223 0.000 1.142 57 W HN 0.556 nan 8.180 nan 0.000 0.512 58 P HA -0.226 nan 4.420 nan 0.000 0.217 58 P C 1.597 179.140 177.300 0.404 0.000 1.148 58 P CA 2.942 66.268 63.100 0.376 0.000 0.828 58 P CB -0.572 31.330 31.700 0.336 0.000 0.783 59 T N -3.723 110.929 114.554 0.163 0.000 3.007 59 T HA -0.041 4.309 4.350 0.000 0.000 0.270 59 T C 1.459 176.452 174.700 0.489 0.000 1.107 59 T CA 0.869 63.139 62.100 0.283 0.000 1.118 59 T CB -0.963 67.953 68.868 0.080 0.000 0.889 59 T HN 0.086 nan 8.240 nan 0.000 0.506 60 L N 0.273 121.680 121.223 0.307 0.000 2.640 60 L HA 0.261 4.601 4.340 0.000 0.000 0.230 60 L C 2.430 179.389 176.870 0.149 0.000 1.123 60 L CA -0.172 54.797 54.840 0.215 0.000 0.900 60 L CB -0.065 42.035 42.059 0.068 0.000 1.146 60 L HN 0.107 nan 8.230 nan 0.000 0.484 61 V N 0.665 120.681 119.914 0.170 0.000 2.252 61 V HA -0.342 3.779 4.120 0.000 0.000 0.249 61 V C 2.785 178.898 176.094 0.032 0.000 1.056 61 V CA 2.829 65.121 62.300 -0.013 0.000 1.022 61 V CB -0.932 30.722 31.823 -0.282 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.234 111.439 114.554 0.198 0.000 2.833 62 T HA -0.197 4.153 4.350 0.000 0.000 0.269 62 T C 1.725 176.560 174.700 0.226 0.000 1.054 62 T CA 1.948 64.188 62.100 0.233 0.000 1.135 62 T CB -0.623 68.484 68.868 0.398 0.000 0.869 62 T HN 0.477 nan 8.240 nan 0.000 0.466 63 T N 1.997 116.681 114.554 0.217 0.000 2.770 63 T HA 0.250 4.600 4.350 0.000 0.000 0.263 63 T C 1.020 175.781 174.700 0.102 0.000 1.039 63 T CA 0.432 62.632 62.100 0.167 0.000 1.142 63 T CB -0.410 68.542 68.868 0.141 0.000 0.868 63 T HN 0.308 nan 8.240 nan 0.000 0.435 69 Q N 0.364 120.115 119.800 -0.081 0.000 2.561 69 Q HA -0.093 4.247 4.340 0.000 0.000 0.217 69 Q C 2.043 177.732 176.000 -0.519 0.000 0.980 69 Q CA 1.702 57.223 55.803 -0.470 0.000 0.927 69 Q CB -0.110 27.984 28.738 -1.073 0.000 0.980 69 Q HN 1.120 nan 8.270 nan 0.000 0.525 70 C N -1.675 117.491 119.300 -0.223 0.000 2.449 70 C HA 0.026 4.486 4.460 0.000 0.000 0.283 70 C C 1.567 176.210 174.990 -0.579 0.000 1.453 70 C CA -0.346 58.482 59.018 -0.316 0.000 1.779 70 C CB -1.308 26.264 27.740 -0.280 0.000 1.779 70 C HN 0.249 nan 8.230 nan 0.000 0.546 71 F N 1.961 121.849 119.950 -0.104 0.000 2.765 71 F HA 0.226 4.753 4.527 0.000 0.000 0.302 71 F C 1.585 177.376 175.800 -0.016 0.000 1.111 71 F CA -0.079 57.909 58.000 -0.019 0.000 1.359 71 F CB -0.397 38.634 39.000 0.052 0.000 1.097 71 F HN 0.042 nan 8.300 nan 0.000 0.577 72 S N 0.683 116.434 115.700 0.086 0.000 2.576 72 S HA 0.098 4.568 4.470 0.000 0.000 0.272 72 S C 0.512 175.189 174.600 0.128 0.000 1.352 72 S CA -0.551 57.696 58.200 0.077 0.000 1.021 72 S CB 0.602 63.824 63.200 0.036 0.000 0.887 72 S HN 0.249 nan 8.310 nan 0.000 0.542 73 R N 1.632 122.169 120.500 0.061 0.000 2.205 73 R HA 0.205 4.545 4.340 0.000 0.000 0.342 73 R C -1.669 174.623 176.300 -0.014 0.000 1.058 73 R CA -0.229 55.911 56.100 0.066 0.000 0.904 73 R CB 0.068 30.409 30.300 0.069 0.000 1.089 73 R HN 0.580 nan 8.270 nan 0.000 0.471 74 Y N 6.077 126.360 120.300 -0.027 0.000 2.404 74 Y HA 0.286 4.836 4.550 0.000 0.000 0.344 74 Y C -1.735 174.122 175.900 -0.071 0.000 0.970 74 Y CA -2.201 55.867 58.100 -0.054 0.000 1.180 74 Y CB 1.253 39.680 38.460 -0.054 0.000 1.138 74 Y HN 0.584 nan 8.280 nan 0.000 0.510 75 P HA -0.148 nan 4.420 nan 0.000 0.267 75 P C 0.912 178.212 177.300 -0.001 0.000 1.195 75 P CA 0.290 63.388 63.100 -0.004 0.000 0.773 75 P CB 0.803 32.481 31.700 -0.037 0.000 0.837 76 D N 1.428 121.872 120.400 0.073 0.000 2.221 76 D HA -0.224 4.416 4.640 0.000 0.000 0.204 76 D C 1.218 177.560 176.300 0.071 0.000 0.982 76 D CA 1.220 55.260 54.000 0.066 0.000 0.857 76 D CB 0.007 40.853 40.800 0.078 0.000 0.934 76 D HN 0.586 nan 8.370 nan 0.000 0.475 77 H N -0.911 118.186 119.070 0.046 0.000 2.547 77 H HA 0.096 4.653 4.556 0.000 0.000 0.266 77 H C 1.255 176.637 175.328 0.090 0.000 0.988 77 H CA 0.143 56.221 56.048 0.051 0.000 1.147 77 H CB -0.175 29.612 29.762 0.042 0.000 1.365 77 H HN 0.225 nan 8.280 nan 0.000 0.589 78 M N 0.328 119.735 119.600 -0.323 0.000 2.347 78 M HA 0.160 4.640 4.480 0.000 0.000 0.302 78 M C 1.390 177.725 176.300 0.057 0.000 1.051 78 M CA -0.123 55.118 55.300 -0.099 0.000 0.988 78 M CB 0.734 33.194 32.600 -0.234 0.000 1.475 78 M HN 0.004 nan 8.290 nan 0.000 0.530 79 K N 0.882 121.269 120.400 -0.021 0.000 2.211 79 K HA -0.150 4.170 4.320 0.000 0.000 0.204 79 K C 1.318 177.809 176.600 -0.182 0.000 1.047 79 K CA 1.160 57.401 56.287 -0.075 0.000 0.935 79 K CB -0.045 32.420 32.500 -0.058 0.000 0.728 79 K HN 0.521 nan 8.250 nan 0.000 0.452 80 Q N -0.244 119.405 119.800 -0.252 0.000 2.515 80 Q HA -0.072 4.268 4.340 0.000 0.000 0.212 80 Q C 0.580 176.256 176.000 -0.541 0.000 0.970 80 Q CA 0.547 56.121 55.803 -0.381 0.000 0.941 80 Q CB 0.193 28.680 28.738 -0.418 0.000 0.998 80 Q HN 0.449 nan 8.270 nan 0.000 0.518 81 H N -1.046 117.923 119.070 -0.168 0.000 2.784 81 H HA 0.097 4.653 4.556 0.000 0.000 0.273 81 H C -0.237 174.896 175.328 -0.325 0.000 1.112 81 H CA -0.082 55.845 56.048 -0.203 0.000 1.162 81 H CB 0.686 30.277 29.762 -0.286 0.000 1.586 81 H HN 0.090 nan 8.280 nan 0.000 0.548 82 D N 1.233 121.344 120.400 -0.481 0.000 2.517 82 D HA -0.055 4.585 4.640 0.000 0.000 0.220 82 D C 1.085 177.144 176.300 -0.401 0.000 1.158 82 D CA -0.446 53.036 54.000 -0.864 0.000 0.992 82 D CB -0.464 39.748 40.800 -0.980 0.000 1.058 82 D HN 0.122 nan 8.370 nan 0.000 0.516 83 F N 3.136 122.816 119.950 -0.451 0.000 2.134 83 F HA -0.178 4.349 4.527 0.000 0.000 0.299 83 F C 1.231 176.811 175.800 -0.366 0.000 1.097 83 F CA 1.319 59.071 58.000 -0.414 0.000 1.264 83 F CB -0.239 38.456 39.000 -0.509 0.000 1.001 83 F HN 0.160 nan 8.300 nan 0.000 0.479 84 F N 1.332 121.181 119.950 -0.168 0.000 2.065 84 F HA -0.224 4.303 4.527 0.000 0.000 0.298 84 F C 2.421 178.094 175.800 -0.211 0.000 1.112 84 F CA 2.082 59.967 58.000 -0.192 0.000 1.212 84 F CB -1.171 37.809 39.000 -0.034 0.000 0.975 84 F HN -0.096 nan 8.300 nan 0.000 0.476 85 K N 0.077 120.392 120.400 -0.143 0.000 2.155 85 K HA -0.083 4.238 4.320 0.000 0.000 0.203 85 K C 2.275 178.814 176.600 -0.102 0.000 1.052 85 K CA 1.319 57.485 56.287 -0.201 0.000 0.948 85 K CB -0.392 31.889 32.500 -0.366 0.000 0.728 85 K HN 0.336 nan 8.250 nan 0.000 0.448 86 S N 1.117 116.691 115.700 -0.211 0.000 2.399 86 S HA -0.104 4.366 4.470 0.000 0.000 0.231 86 S C 2.186 176.676 174.600 -0.183 0.000 1.022 86 S CA 0.981 59.069 58.200 -0.187 0.000 0.983 86 S CB -0.180 62.889 63.200 -0.218 0.000 0.803 86 S HN 0.269 nan 8.310 nan 0.000 0.480 87 A N 1.247 123.893 122.820 -0.290 0.000 2.119 87 A HA 0.336 4.656 4.320 0.000 0.000 0.217 87 A C 1.166 178.746 177.584 -0.006 0.000 1.153 87 A CA 0.396 52.312 52.037 -0.202 0.000 0.692 87 A CB -0.417 18.387 19.000 -0.328 0.000 0.799 87 A HN 0.494 nan 8.150 nan 0.000 0.458 88 M N -0.136 119.509 119.600 0.075 0.000 2.247 88 M HA 0.195 4.675 4.480 0.000 0.000 0.326 88 M C -1.445 174.912 176.300 0.096 0.000 1.134 88 M CA -2.130 53.280 55.300 0.184 0.000 1.136 88 M CB -0.192 32.669 32.600 0.435 0.000 1.454 88 M HN 0.012 nan 8.290 nan 0.000 0.467 89 P HA 0.044 nan 4.420 nan 0.000 0.245 89 P C 0.528 177.922 177.300 0.157 0.000 1.206 89 P CA 0.792 64.001 63.100 0.182 0.000 0.781 89 P CB 0.206 31.891 31.700 -0.026 0.000 0.994 90 E N 0.425 120.671 120.200 0.078 0.000 2.160 90 E HA 0.054 4.404 4.350 0.000 0.000 0.195 90 E C 1.173 177.799 176.600 0.045 0.000 0.991 90 E CA 0.916 57.348 56.400 0.055 0.000 0.810 90 E CB -0.370 29.352 29.700 0.037 0.000 0.742 90 E HN 0.328 nan 8.360 nan 0.000 0.466 91 G N -0.032 108.793 108.800 0.042 0.000 2.610 91 G HA2 -0.174 3.786 3.960 0.000 0.000 0.304 91 G HA3 -0.174 3.786 3.960 0.000 0.000 0.304 91 G C -1.075 173.855 174.900 0.050 0.000 1.309 91 G CA -0.403 44.671 45.100 -0.043 0.000 0.906 91 G HN 0.239 nan 8.290 nan 0.000 0.521 92 Y N -3.239 117.116 120.300 0.091 0.000 2.615 92 Y HA 0.773 5.323 4.550 0.000 0.000 0.341 92 Y C -0.174 175.820 175.900 0.155 0.000 1.089 92 Y CA -1.578 56.609 58.100 0.145 0.000 1.049 92 Y CB 0.982 39.581 38.460 0.232 0.000 1.296 92 Y HN 0.778 nan 8.280 nan 0.000 0.470 93 V N 2.397 122.561 119.914 0.416 0.000 2.481 93 V HA 0.413 4.533 4.120 0.000 0.000 0.286 93 V C -0.555 175.771 176.094 0.386 0.000 1.042 93 V CA -0.535 61.944 62.300 0.298 0.000 0.928 93 V CB 1.303 33.242 31.823 0.194 0.000 0.986 93 V HN 0.832 nan 8.190 nan 0.000 0.462 94 Q N 3.518 123.520 119.800 0.336 0.000 2.327 94 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 94 Q C -1.028 175.098 176.000 0.209 0.000 1.022 94 Q CA -0.468 55.524 55.803 0.315 0.000 0.773 94 Q CB 1.572 30.553 28.738 0.404 0.000 1.251 94 Q HN 0.831 nan 8.270 nan 0.000 0.457 95 E N 3.399 123.702 120.200 0.172 0.000 2.238 95 E HA 0.624 4.975 4.350 0.000 0.000 0.267 95 E C -0.921 175.757 176.600 0.131 0.000 0.887 95 E CA -0.909 55.569 56.400 0.131 0.000 0.769 95 E CB 2.336 32.098 29.700 0.103 0.000 1.187 95 E HN 0.440 nan 8.360 nan 0.000 0.416 96 R N 0.607 121.173 120.500 0.110 0.000 2.764 96 R HA 0.557 4.897 4.340 0.000 0.000 0.270 96 R C -1.208 175.118 176.300 0.044 0.000 1.014 96 R CA -0.858 55.302 56.100 0.099 0.000 0.904 96 R CB 2.551 32.920 30.300 0.114 0.000 1.236 96 R HN 0.423 nan 8.270 nan 0.000 0.466 97 T N 1.885 116.446 114.554 0.013 0.000 2.937 97 T HA 0.502 4.852 4.350 0.000 0.000 0.297 97 T C -0.508 174.047 174.700 -0.241 0.000 0.991 97 T CA -0.509 61.506 62.100 -0.142 0.000 0.990 97 T CB 1.029 69.810 68.868 -0.145 0.000 0.991 97 T HN 0.302 nan 8.240 nan 0.000 0.440 98 I N 3.537 123.857 120.570 -0.416 0.000 2.382 98 I HA 0.432 4.602 4.170 0.000 0.000 0.286 98 I C -0.990 174.729 176.117 -0.662 0.000 1.002 98 I CA -0.790 60.138 61.300 -0.619 0.000 1.135 98 I CB 1.167 38.716 38.000 -0.751 0.000 1.288 98 I HN 0.533 nan 8.210 nan 0.000 0.448 99 F N 6.009 125.745 119.950 -0.356 0.000 2.371 99 F HA 0.405 4.932 4.527 0.000 0.000 0.363 99 F C -0.064 175.540 175.800 -0.327 0.000 1.122 99 F CA -0.462 57.400 58.000 -0.230 0.000 1.129 99 F CB 0.512 39.470 39.000 -0.071 0.000 1.173 99 F HN 0.222 nan 8.300 nan 0.000 0.489 100 F N 3.093 123.049 119.950 0.009 0.000 2.424 100 F HA 0.220 4.747 4.527 0.000 0.000 0.356 100 F C 0.798 176.618 175.800 0.034 0.000 1.110 100 F CA -0.775 57.239 58.000 0.024 0.000 1.161 100 F CB 0.700 39.714 39.000 0.023 0.000 1.115 100 F HN 0.348 nan 8.300 nan 0.000 0.507 101 K N 4.003 124.506 120.400 0.172 0.000 2.511 101 K HA -0.100 4.220 4.320 0.000 0.000 0.280 101 K C 0.078 176.738 176.600 0.100 0.000 1.008 101 K CA 0.354 56.706 56.287 0.107 0.000 1.050 101 K CB 0.171 32.718 32.500 0.077 0.000 0.889 101 K HN 0.725 nan 8.250 nan 0.000 0.484 102 D N 2.011 122.446 120.400 0.059 0.000 2.837 102 D HA -0.210 4.430 4.640 0.000 0.000 0.230 102 D C -0.467 175.852 176.300 0.031 0.000 1.152 102 D CA 1.376 55.398 54.000 0.037 0.000 0.736 102 D CB -0.457 40.365 40.800 0.036 0.000 1.084 102 D HN 0.719 nan 8.370 nan 0.000 0.429 103 D N -2.272 118.141 120.400 0.022 0.000 3.145 103 D HA 0.456 5.096 4.640 0.000 0.000 0.345 103 D C 0.549 176.700 176.300 -0.248 0.000 1.391 103 D CA 0.207 54.175 54.000 -0.053 0.000 0.930 103 D CB 0.526 41.352 40.800 0.044 0.000 1.451 103 D HN 0.017 nan 8.370 nan 0.000 0.555 104 G N -0.613 107.711 108.800 -0.794 0.000 2.570 104 G HA2 0.464 4.424 3.960 0.000 0.000 0.276 104 G HA3 0.464 4.424 3.960 0.000 0.000 0.276 104 G C -0.365 173.977 174.900 -0.930 0.000 1.346 104 G CA -0.135 44.076 45.100 -1.481 0.000 1.034 104 G HN 0.645 nan 8.290 nan 0.000 0.512 105 N N -2.818 115.498 118.700 -0.640 0.000 2.242 105 N HA 0.461 5.201 4.740 0.000 0.000 0.292 105 N C -1.808 173.862 175.510 0.266 0.000 1.125 105 N CA -0.856 52.104 53.050 -0.150 0.000 0.783 105 N CB 1.558 39.770 38.487 -0.457 0.000 1.558 105 N HN 0.318 nan 8.380 nan 0.000 0.472 106 Y N -0.057 120.337 120.300 0.158 0.000 2.361 106 Y HA 0.511 5.061 4.550 0.000 0.000 0.332 106 Y C 0.082 175.957 175.900 -0.041 0.000 1.101 106 Y CA -1.100 57.091 58.100 0.151 0.000 1.137 106 Y CB 1.559 40.143 38.460 0.207 0.000 1.207 106 Y HN 0.623 nan 8.280 nan 0.000 0.463 107 K N 2.112 122.597 120.400 0.142 0.000 2.413 107 K HA 0.551 4.871 4.320 0.000 0.000 0.257 107 K C -1.028 175.598 176.600 0.044 0.000 0.946 107 K CA -0.421 55.890 56.287 0.041 0.000 0.823 107 K CB 0.949 33.457 32.500 0.014 0.000 1.109 107 K HN 0.806 nan 8.250 nan 0.000 0.427 108 T N 0.904 115.488 114.554 0.050 0.000 2.907 108 T HA 0.536 4.886 4.350 0.000 0.000 0.292 108 T C -0.784 173.953 174.700 0.061 0.000 1.043 108 T CA -0.999 61.130 62.100 0.049 0.000 1.003 108 T CB 1.683 70.594 68.868 0.071 0.000 1.084 108 T HN 0.638 nan 8.240 nan 0.000 0.483 109 R N 0.954 121.486 120.500 0.052 0.000 2.538 109 R HA 0.716 5.056 4.340 0.000 0.000 0.292 109 R C -1.660 174.682 176.300 0.069 0.000 1.008 109 R CA -0.600 55.541 56.100 0.067 0.000 0.896 109 R CB 1.578 31.908 30.300 0.049 0.000 1.187 109 R HN 1.058 nan 8.270 nan 0.000 0.440 110 A N 3.403 126.283 122.820 0.100 0.000 2.539 110 A HA 0.533 4.853 4.320 0.000 0.000 0.296 110 A C -1.424 176.220 177.584 0.099 0.000 1.073 110 A CA -0.771 51.322 52.037 0.093 0.000 0.700 110 A CB 1.956 21.024 19.000 0.112 0.000 1.296 110 A HN 0.752 nan 8.150 nan 0.000 0.405 111 E N 0.632 120.864 120.200 0.054 0.000 2.165 111 E HA 0.508 4.858 4.350 0.000 0.000 0.266 111 E C -1.459 175.109 176.600 -0.054 0.000 0.889 111 E CA -0.626 55.784 56.400 0.017 0.000 0.756 111 E CB 2.245 31.954 29.700 0.014 0.000 1.131 111 E HN 0.335 nan 8.360 nan 0.000 0.411 112 V N 4.687 124.486 119.914 -0.192 0.000 2.357 112 V HA 0.418 4.538 4.120 0.000 0.000 0.284 112 V C -0.207 175.665 176.094 -0.371 0.000 1.018 112 V CA -0.449 61.653 62.300 -0.330 0.000 0.841 112 V CB 0.893 32.364 31.823 -0.586 0.000 0.991 112 V HN 0.678 nan 8.190 nan 0.000 0.437 113 K N 3.323 123.582 120.400 -0.236 0.000 2.615 113 K HA 0.585 4.905 4.320 0.000 0.000 0.291 113 K C -1.547 174.952 176.600 -0.168 0.000 1.017 113 K CA -0.964 55.230 56.287 -0.154 0.000 0.882 113 K CB 1.320 33.789 32.500 -0.053 0.000 1.522 113 K HN 0.167 nan 8.250 nan 0.000 0.412 114 F N 1.503 121.420 119.950 -0.056 0.000 2.427 114 F HA 0.248 4.775 4.527 0.000 0.000 0.352 114 F C 0.018 175.796 175.800 -0.038 0.000 1.100 114 F CA 0.294 58.261 58.000 -0.055 0.000 1.191 114 F CB 1.312 40.262 39.000 -0.083 0.000 1.128 114 F HN 0.415 nan 8.300 nan 0.000 0.533 115 E N 2.603 122.882 120.200 0.131 0.000 2.267 115 E HA 0.459 4.809 4.350 0.000 0.000 0.248 115 E C 0.473 177.130 176.600 0.096 0.000 0.899 115 E CA -0.262 56.187 56.400 0.081 0.000 0.764 115 E CB 1.235 30.954 29.700 0.033 0.000 1.227 115 E HN 0.859 nan 8.360 nan 0.000 0.421 116 G N 3.600 112.452 108.800 0.087 0.000 2.527 116 G HA2 -0.311 3.649 3.960 0.000 0.000 0.268 116 G HA3 -0.311 3.649 3.960 0.000 0.000 0.268 116 G C 0.197 175.161 174.900 0.107 0.000 1.175 116 G CA 0.092 45.230 45.100 0.063 0.000 0.962 116 G HN 0.620 nan 8.290 nan 0.000 0.560 117 D N 1.306 121.762 120.400 0.093 0.000 2.325 117 D HA 0.230 4.870 4.640 0.000 0.000 0.225 117 D C 0.728 177.163 176.300 0.224 0.000 1.096 117 D CA 0.968 55.041 54.000 0.122 0.000 0.844 117 D CB 0.227 41.054 40.800 0.045 0.000 0.925 117 D HN 0.323 nan 8.370 nan 0.000 0.513 118 T N 1.594 116.261 114.554 0.189 0.000 2.824 118 T HA 0.229 4.579 4.350 0.000 0.000 0.280 118 T C -0.081 174.573 174.700 -0.077 0.000 0.995 118 T CA -0.639 61.511 62.100 0.083 0.000 1.009 118 T CB 2.232 71.118 68.868 0.030 0.000 0.955 118 T HN -0.063 nan 8.240 nan 0.000 0.452 119 L N 5.197 126.271 121.223 -0.248 0.000 2.278 119 L HA 0.526 4.866 4.340 0.000 0.000 0.287 119 L C -1.000 175.758 176.870 -0.185 0.000 1.072 119 L CA -0.201 54.324 54.840 -0.527 0.000 0.819 119 L CB 0.337 42.170 42.059 -0.376 0.000 1.176 119 L HN 0.397 nan 8.230 nan 0.000 0.435 120 V N 5.266 125.073 119.914 -0.179 0.000 2.495 120 V HA 0.383 4.503 4.120 0.000 0.000 0.298 120 V C -0.114 175.948 176.094 -0.053 0.000 1.031 120 V CA -0.868 61.390 62.300 -0.070 0.000 0.871 120 V CB 1.876 33.673 31.823 -0.043 0.000 0.988 120 V HN 0.801 nan 8.190 nan 0.000 0.432 121 N N 4.165 122.869 118.700 0.007 0.000 2.518 121 N HA 0.365 5.105 4.740 0.000 0.000 0.254 121 N C -0.573 174.966 175.510 0.048 0.000 0.979 121 N CA -0.492 52.576 53.050 0.031 0.000 0.930 121 N CB 0.867 39.405 38.487 0.085 0.000 1.152 121 N HN 0.596 nan 8.380 nan 0.000 0.505 122 R N 3.693 124.211 120.500 0.030 0.000 2.229 122 R HA 0.511 4.851 4.340 0.000 0.000 0.332 122 R C -0.340 175.981 176.300 0.034 0.000 0.989 122 R CA -0.506 55.612 56.100 0.030 0.000 0.842 122 R CB 1.007 31.317 30.300 0.016 0.000 1.119 122 R HN 0.520 nan 8.270 nan 0.000 0.456 123 I N 0.941 121.529 120.570 0.030 0.000 2.603 123 I HA 0.350 4.520 4.170 0.000 0.000 0.300 123 I C -0.180 175.926 176.117 -0.018 0.000 1.017 123 I CA -0.794 60.518 61.300 0.020 0.000 1.098 123 I CB 2.185 40.203 38.000 0.030 0.000 1.279 123 I HN 0.499 nan 8.210 nan 0.000 0.437 124 E N 5.866 126.053 120.200 -0.022 0.000 2.199 124 E HA 0.613 4.963 4.350 0.000 0.000 0.265 124 E C -1.868 174.693 176.600 -0.066 0.000 0.882 124 E CA -0.683 55.683 56.400 -0.056 0.000 0.759 124 E CB 2.262 31.943 29.700 -0.032 0.000 1.148 124 E HN 0.580 nan 8.360 nan 0.000 0.412 125 L N 4.058 125.203 121.223 -0.130 0.000 2.386 125 L HA 0.626 4.966 4.340 0.000 0.000 0.271 125 L C -1.522 175.263 176.870 -0.141 0.000 0.993 125 L CA -0.745 54.012 54.840 -0.139 0.000 0.819 125 L CB 1.443 43.376 42.059 -0.209 0.000 1.294 125 L HN 0.368 nan 8.230 nan 0.000 0.414 126 K N 3.041 123.405 120.400 -0.059 0.000 2.426 126 K HA 0.761 5.081 4.320 0.000 0.000 0.254 126 K C -0.896 175.775 176.600 0.118 0.000 0.936 126 K CA -0.331 55.958 56.287 0.003 0.000 0.801 126 K CB 2.086 34.597 32.500 0.018 0.000 1.139 126 K HN 0.649 nan 8.250 nan 0.000 0.424 127 G N 4.611 113.530 108.800 0.198 0.000 2.530 127 G HA2 0.710 4.670 3.960 0.000 0.000 0.316 127 G HA3 0.710 4.670 3.960 0.000 0.000 0.316 127 G C -0.850 174.327 174.900 0.462 0.000 1.298 127 G CA -0.794 44.613 45.100 0.512 0.000 0.948 127 G HN 0.715 nan 8.290 nan 0.000 0.486 128 I N -1.546 119.277 120.570 0.421 0.000 3.191 128 I HA 0.636 4.806 4.170 0.000 0.000 0.313 128 I C -0.611 175.504 176.117 -0.004 0.000 1.193 128 I CA -1.093 60.339 61.300 0.220 0.000 0.968 128 I CB 2.625 40.685 38.000 0.101 0.000 1.262 128 I HN 0.456 nan 8.210 nan 0.000 0.456 129 D N 0.761 121.163 120.400 0.004 0.000 2.945 129 D HA -0.204 4.436 4.640 0.000 0.000 0.225 129 D C -0.716 175.455 176.300 -0.216 0.000 1.158 129 D CA 1.157 55.097 54.000 -0.101 0.000 0.805 129 D CB -1.426 39.289 40.800 -0.142 0.000 1.098 129 D HN 0.410 nan 8.370 nan 0.000 0.426 130 F N 0.703 120.664 119.950 0.018 0.000 2.384 130 F HA 0.238 4.765 4.527 0.000 0.000 0.338 130 F C 1.518 177.301 175.800 -0.029 0.000 1.103 130 F CA -0.441 57.544 58.000 -0.026 0.000 1.157 130 F CB 0.802 39.763 39.000 -0.065 0.000 1.167 130 F HN -0.449 nan 8.300 nan 0.000 0.529 131 K N 2.559 123.031 120.400 0.119 0.000 2.368 131 K HA 0.001 4.321 4.320 0.000 0.000 0.282 131 K C 1.033 177.661 176.600 0.047 0.000 1.035 131 K CA 0.037 56.359 56.287 0.060 0.000 0.973 131 K CB 0.847 33.365 32.500 0.030 0.000 0.957 131 K HN 0.758 nan 8.250 nan 0.000 0.474 132 E N 1.912 122.134 120.200 0.036 0.000 2.209 132 E HA -0.198 4.152 4.350 0.000 0.000 0.196 132 E C 0.109 176.699 176.600 -0.017 0.000 0.993 132 E CA 1.276 57.683 56.400 0.011 0.000 0.819 132 E CB 0.384 30.101 29.700 0.029 0.000 0.745 132 E HN 0.559 nan 8.360 nan 0.000 0.477 133 D N -1.027 119.370 120.400 -0.006 0.000 2.593 133 D HA 0.104 4.744 4.640 0.000 0.000 0.241 133 D C 0.513 176.804 176.300 -0.016 0.000 1.257 133 D CA -0.252 53.741 54.000 -0.012 0.000 0.828 133 D CB 0.142 40.942 40.800 0.000 0.000 1.049 133 D HN 0.063 nan 8.370 nan 0.000 0.490 134 G N 0.392 109.179 108.800 -0.022 0.000 2.588 134 G HA2 0.043 4.003 3.960 0.000 0.000 0.281 134 G HA3 0.043 4.003 3.960 0.000 0.000 0.281 134 G C 0.932 175.798 174.900 -0.056 0.000 1.236 134 G CA -0.519 44.569 45.100 -0.019 0.000 0.969 134 G HN -0.040 nan 8.290 nan 0.000 0.504 135 N N -0.618 118.052 118.700 -0.050 0.000 2.289 135 N HA -0.113 4.627 4.740 0.000 0.000 0.184 135 N C 2.006 177.410 175.510 -0.177 0.000 1.016 135 N CA 0.639 53.645 53.050 -0.073 0.000 0.872 135 N CB -0.021 38.449 38.487 -0.029 0.000 0.973 135 N HN 0.322 nan 8.380 nan 0.000 0.433 136 I N 0.996 121.413 120.570 -0.255 0.000 2.315 136 I HA -0.078 4.092 4.170 0.000 0.000 0.233 136 I C 2.272 178.064 176.117 -0.541 0.000 1.067 136 I CA 0.650 61.675 61.300 -0.459 0.000 1.376 136 I CB -1.343 36.270 38.000 -0.645 0.000 1.143 136 I HN 0.016 nan 8.210 nan 0.000 0.421 137 L N 0.754 121.713 121.223 -0.441 0.000 2.353 137 L HA -0.090 4.251 4.340 0.000 0.000 0.220 137 L C 2.235 178.875 176.870 -0.384 0.000 1.133 137 L CA 1.084 55.646 54.840 -0.463 0.000 0.798 137 L CB -0.830 41.059 42.059 -0.284 0.000 0.922 137 L HN 0.369 nan 8.230 nan 0.000 0.445 138 G N -2.909 105.738 108.800 -0.255 0.000 2.880 138 G HA2 -0.077 3.883 3.960 0.000 0.000 0.209 138 G HA3 -0.077 3.883 3.960 0.000 0.000 0.209 138 G C 0.311 175.190 174.900 -0.036 0.000 1.157 138 G CA -0.258 44.774 45.100 -0.112 0.000 0.779 138 G HN 0.526 nan 8.290 nan 0.000 0.539 139 H N -0.341 118.656 119.070 -0.123 0.000 2.765 139 H HA -0.108 4.448 4.556 0.000 0.000 0.332 139 H C 0.518 175.812 175.328 -0.056 0.000 1.180 139 H CA 1.255 57.242 56.048 -0.103 0.000 1.142 139 H CB -1.232 28.471 29.762 -0.098 0.000 1.576 139 H HN 0.481 nan 8.280 nan 0.000 0.420 140 K N 0.709 121.119 120.400 0.017 0.000 2.478 140 K HA 0.310 4.630 4.320 0.000 0.000 0.205 140 K C 0.650 177.272 176.600 0.037 0.000 1.033 140 K CA -0.076 56.229 56.287 0.029 0.000 1.091 140 K CB 1.235 33.741 32.500 0.011 0.000 0.844 140 K HN 0.136 nan 8.250 nan 0.000 0.507 141 L N 1.779 123.026 121.223 0.040 0.000 2.325 141 L HA 0.268 4.609 4.340 0.000 0.000 0.279 141 L C 0.329 177.268 176.870 0.114 0.000 1.054 141 L CA -0.661 54.216 54.840 0.062 0.000 0.804 141 L CB 1.195 43.261 42.059 0.012 0.000 1.200 141 L HN 0.104 nan 8.230 nan 0.000 0.436 142 E N 0.902 121.176 120.200 0.123 0.000 2.383 142 E HA -0.038 4.312 4.350 0.000 0.000 0.264 142 E C -1.012 175.716 176.600 0.212 0.000 1.050 142 E CA -0.146 56.344 56.400 0.150 0.000 0.896 142 E CB 0.705 30.475 29.700 0.116 0.000 0.982 142 E HN 0.325 nan 8.360 nan 0.000 0.424 143 Y N 4.628 124.986 120.300 0.097 0.000 2.636 143 Y HA 0.095 4.645 4.550 0.000 0.000 0.334 143 Y C -0.796 175.178 175.900 0.124 0.000 1.286 143 Y CA -0.258 57.911 58.100 0.115 0.000 1.688 143 Y CB -0.886 37.620 38.460 0.077 0.000 1.662 143 Y HN 0.505 nan 8.280 nan 0.000 0.465 144 N N 0.953 119.639 118.700 -0.022 0.000 3.308 144 N HA 0.382 5.122 4.740 0.000 0.000 0.276 144 N C -2.346 173.264 175.510 0.167 0.000 1.533 144 N CA -1.038 52.011 53.050 -0.001 0.000 0.878 144 N CB 1.303 39.823 38.487 0.055 0.000 1.566 144 N HN 0.135 nan 8.380 nan 0.000 0.546 145 Y N -0.880 119.424 120.300 0.007 0.000 2.519 145 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 145 Y C -1.192 174.743 175.900 0.059 0.000 1.089 145 Y CA -0.782 57.363 58.100 0.074 0.000 1.025 145 Y CB 1.833 40.331 38.460 0.064 0.000 1.318 145 Y HN 0.584 nan 8.280 nan 0.000 0.452 146 N N 0.937 119.617 118.700 -0.034 0.000 2.478 146 N HA 0.414 5.154 4.740 0.000 0.000 0.275 146 N C -1.154 174.304 175.510 -0.086 0.000 1.221 146 N CA -0.485 52.497 53.050 -0.113 0.000 0.979 146 N CB 1.576 39.875 38.487 -0.315 0.000 1.202 146 N HN 0.453 nan 8.380 nan 0.000 0.564 147 S N -0.335 115.224 115.700 -0.235 0.000 2.541 147 S HA 0.448 4.918 4.470 0.000 0.000 0.283 147 S C -0.804 173.545 174.600 -0.418 0.000 1.196 147 S CA -0.472 57.646 58.200 -0.136 0.000 1.062 147 S CB 0.444 63.606 63.200 -0.063 0.000 1.009 147 S HN 0.446 nan 8.310 nan 0.000 0.502 148 H N 0.472 119.516 119.070 -0.042 0.000 2.946 148 H HA 0.481 5.037 4.556 0.000 0.000 0.365 148 H C -0.768 174.463 175.328 -0.162 0.000 1.197 148 H CA -0.953 55.035 56.048 -0.100 0.000 1.131 148 H CB 0.968 30.659 29.762 -0.119 0.000 1.849 148 H HN 0.399 nan 8.280 nan 0.000 0.555 149 N N 0.846 119.486 118.700 -0.099 0.000 2.408 149 N HA 0.275 5.015 4.740 0.000 0.000 0.280 149 N C -1.013 174.167 175.510 -0.551 0.000 1.002 149 N CA -0.452 52.405 53.050 -0.321 0.000 0.907 149 N CB 2.273 40.400 38.487 -0.601 0.000 1.161 149 N HN 0.172 nan 8.380 nan 0.000 0.488 150 V N 3.612 123.227 119.914 -0.499 0.000 2.333 150 V HA 0.233 4.353 4.120 0.000 0.000 0.274 150 V C -0.631 175.241 176.094 -0.371 0.000 1.028 150 V CA -0.650 61.349 62.300 -0.502 0.000 0.851 150 V CB -0.373 31.128 31.823 -0.537 0.000 1.000 150 V HN 0.446 nan 8.190 nan 0.000 0.456 151 Y N 5.192 125.533 120.300 0.068 0.000 2.365 151 Y HA 0.519 5.069 4.550 0.000 0.000 0.340 151 Y C 0.407 176.307 175.900 0.001 0.000 1.016 151 Y CA -0.522 57.603 58.100 0.042 0.000 1.196 151 Y CB 0.680 39.160 38.460 0.034 0.000 1.167 151 Y HN 0.450 nan 8.280 nan 0.000 0.509 152 I N 5.271 125.831 120.570 -0.017 0.000 2.377 152 I HA 0.440 4.610 4.170 0.000 0.000 0.293 152 I C -0.399 175.686 176.117 -0.054 0.000 0.987 152 I CA -0.534 60.700 61.300 -0.108 0.000 1.185 152 I CB 1.223 39.009 38.000 -0.356 0.000 1.341 152 I HN 0.492 nan 8.210 nan 0.000 0.455 153 M N 4.645 124.238 119.600 -0.010 0.000 2.530 153 M HA 0.600 5.081 4.480 0.000 0.000 0.307 153 M C -0.280 176.002 176.300 -0.031 0.000 1.161 153 M CA -0.649 54.658 55.300 0.012 0.000 0.903 153 M CB 2.322 34.936 32.600 0.023 0.000 1.711 153 M HN 0.622 nan 8.290 nan 0.000 0.451 154 A N 0.688 123.503 122.820 -0.009 0.000 2.386 154 A HA 0.287 4.607 4.320 0.000 0.000 0.248 154 A C -0.140 177.409 177.584 -0.058 0.000 1.082 154 A CA -0.066 51.942 52.037 -0.047 0.000 0.789 154 A CB 0.194 19.197 19.000 0.005 0.000 1.025 154 A HN 0.860 nan 8.150 nan 0.000 0.490 155 D N 0.802 121.146 120.400 -0.092 0.000 2.938 155 D HA 0.166 4.806 4.640 0.000 0.000 0.369 155 D C 0.784 177.060 176.300 -0.041 0.000 1.301 155 D CA -0.197 53.763 54.000 -0.066 0.000 0.805 155 D CB -0.069 40.675 40.800 -0.093 0.000 1.161 155 D HN 0.599 nan 8.370 nan 0.000 0.474 156 K N -0.116 120.272 120.400 -0.020 0.000 2.117 156 K HA -0.305 4.015 4.320 0.000 0.000 0.215 156 K C 1.870 178.472 176.600 0.004 0.000 1.053 156 K CA 1.436 57.723 56.287 -0.000 0.000 0.935 156 K CB -0.049 32.456 32.500 0.008 0.000 0.719 156 K HN 0.220 nan 8.250 nan 0.000 0.460 157 Q N 1.451 121.252 119.800 0.001 0.000 2.062 157 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 157 Q C 1.225 177.231 176.000 0.010 0.000 0.996 157 Q CA 1.958 57.764 55.803 0.006 0.000 0.859 157 Q CB 0.029 28.769 28.738 0.003 0.000 0.920 157 Q HN 0.417 nan 8.270 nan 0.000 0.415 158 K N 0.023 120.425 120.400 0.004 0.000 2.387 158 K HA 0.044 4.364 4.320 0.000 0.000 0.198 158 K C 0.414 177.030 176.600 0.027 0.000 1.022 158 K CA 0.355 56.651 56.287 0.014 0.000 1.128 158 K CB 0.172 32.675 32.500 0.006 0.000 0.853 158 K HN 0.215 nan 8.250 nan 0.000 0.523 159 N N 0.345 119.058 118.700 0.023 0.000 2.714 159 N HA -0.180 4.561 4.740 0.000 0.000 0.250 159 N C -0.294 175.262 175.510 0.077 0.000 1.117 159 N CA 1.087 54.169 53.050 0.054 0.000 0.719 159 N CB -0.922 37.611 38.487 0.077 0.000 1.081 159 N HN 0.440 nan 8.380 nan 0.000 0.557 160 G N -0.957 107.807 108.800 -0.060 0.000 3.247 160 G HA2 0.769 4.729 3.960 0.000 0.000 0.226 160 G HA3 0.769 4.729 3.960 0.000 0.000 0.226 160 G C -0.380 174.188 174.900 -0.553 0.000 1.220 160 G CA -0.303 44.602 45.100 -0.326 0.000 0.875 160 G HN 0.583 nan 8.290 nan 0.000 0.606 161 I N -2.918 117.217 120.570 -0.726 0.000 2.934 161 I HA 0.742 4.912 4.170 0.000 0.000 0.306 161 I C -1.248 174.714 176.117 -0.259 0.000 1.110 161 I CA -1.160 59.836 61.300 -0.507 0.000 1.019 161 I CB 2.666 40.249 38.000 -0.694 0.000 1.227 161 I HN 0.174 nan 8.210 nan 0.000 0.434 162 K N 2.868 123.190 120.400 -0.129 0.000 2.292 162 K HA 0.752 5.072 4.320 0.000 0.000 0.257 162 K C -1.512 175.104 176.600 0.028 0.000 0.940 162 K CA -0.757 55.516 56.287 -0.023 0.000 0.811 162 K CB 2.686 35.191 32.500 0.008 0.000 1.120 162 K HN 0.501 nan 8.250 nan 0.000 0.428 163 V N 3.293 123.264 119.914 0.095 0.000 2.588 163 V HA 0.435 4.556 4.120 0.000 0.000 0.304 163 V C -0.732 175.478 176.094 0.194 0.000 1.042 163 V CA -1.049 61.357 62.300 0.177 0.000 0.877 163 V CB 1.947 33.922 31.823 0.252 0.000 0.996 163 V HN 0.781 nan 8.190 nan 0.000 0.425 164 N N 3.916 122.756 118.700 0.233 0.000 2.235 164 N HA 0.816 5.556 4.740 0.000 0.000 0.293 164 N C -1.173 174.508 175.510 0.285 0.000 1.083 164 N CA -0.268 52.831 53.050 0.083 0.000 0.801 164 N CB 3.100 41.594 38.487 0.011 0.000 1.559 164 N HN 0.715 nan 8.380 nan 0.000 0.472 165 F N -1.752 118.167 119.950 -0.051 0.000 2.829 165 F HA 0.465 4.992 4.527 0.000 0.000 0.319 165 F C -1.663 174.074 175.800 -0.105 0.000 1.153 165 F CA -1.109 56.869 58.000 -0.036 0.000 0.912 165 F CB 1.194 40.140 39.000 -0.090 0.000 1.292 165 F HN 0.038 nan 8.300 nan 0.000 0.447 166 K N 2.772 123.231 120.400 0.098 0.000 2.358 166 K HA 0.578 4.898 4.320 0.000 0.000 0.260 166 K C -1.137 175.451 176.600 -0.021 0.000 0.956 166 K CA -0.813 55.467 56.287 -0.011 0.000 0.834 166 K CB 1.921 34.425 32.500 0.006 0.000 1.102 166 K HN 0.462 nan 8.250 nan 0.000 0.431 167 I N 3.174 123.628 120.570 -0.194 0.000 2.472 167 I HA 0.230 4.400 4.170 0.000 0.000 0.290 167 I C 0.418 176.366 176.117 -0.282 0.000 1.016 167 I CA -0.447 60.541 61.300 -0.520 0.000 1.348 167 I CB 1.136 38.772 38.000 -0.607 0.000 1.417 167 I HN 0.449 nan 8.210 nan 0.000 0.521 168 R N 5.303 125.782 120.500 -0.036 0.000 2.229 168 R HA 0.333 4.673 4.340 0.000 0.000 0.332 168 R C -0.755 175.432 176.300 -0.188 0.000 0.989 168 R CA -0.658 55.417 56.100 -0.041 0.000 0.842 168 R CB 0.948 31.274 30.300 0.043 0.000 1.119 168 R HN 0.459 nan 8.270 nan 0.000 0.456 169 H N 2.463 121.548 119.070 0.025 0.000 2.641 169 H HA 0.176 4.732 4.556 0.000 0.000 0.295 169 H C -0.285 175.064 175.328 0.034 0.000 1.070 169 H CA -0.841 55.218 56.048 0.019 0.000 1.257 169 H CB 0.790 30.614 29.762 0.104 0.000 1.393 169 H HN 0.344 nan 8.280 nan 0.000 0.464 170 N N 3.334 122.112 118.700 0.129 0.000 2.447 170 N HA 0.044 4.784 4.740 0.000 0.000 0.263 170 N C 0.306 175.877 175.510 0.103 0.000 1.226 170 N CA 0.202 53.307 53.050 0.090 0.000 0.906 170 N CB 0.808 39.334 38.487 0.064 0.000 1.060 170 N HN 0.483 nan 8.380 nan 0.000 0.468 171 I N 1.453 122.073 120.570 0.083 0.000 2.428 171 I HA 0.085 4.255 4.170 0.000 0.000 0.296 171 I C 1.574 177.727 176.117 0.060 0.000 0.985 171 I CA -0.512 60.831 61.300 0.071 0.000 1.260 171 I CB 1.183 39.220 38.000 0.062 0.000 1.389 171 I HN 0.484 nan 8.210 nan 0.000 0.484 172 E N 2.621 122.855 120.200 0.057 0.000 2.187 172 E HA -0.274 4.077 4.350 0.000 0.000 0.199 172 E C 0.850 177.474 176.600 0.040 0.000 1.004 172 E CA 1.745 58.176 56.400 0.051 0.000 0.813 172 E CB -0.178 29.552 29.700 0.048 0.000 0.736 172 E HN 0.765 nan 8.360 nan 0.000 0.468 173 D N -0.952 119.470 120.400 0.036 0.000 2.363 173 D HA 0.018 4.658 4.640 0.000 0.000 0.226 173 D C 1.222 177.540 176.300 0.029 0.000 1.020 173 D CA 0.753 54.771 54.000 0.030 0.000 0.892 173 D CB 0.222 41.038 40.800 0.027 0.000 0.900 173 D HN 0.217 nan 8.370 nan 0.000 0.531 174 G N -1.161 107.659 108.800 0.034 0.000 2.175 174 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 174 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 174 G C 0.509 175.427 174.900 0.030 0.000 0.982 174 G CA 0.330 45.448 45.100 0.030 0.000 0.641 174 G HN 0.602 nan 8.290 nan 0.000 0.527 175 S N -1.501 114.220 115.700 0.035 0.000 2.607 175 S HA 0.777 5.247 4.470 0.000 0.000 0.272 175 S C 0.176 174.804 174.600 0.046 0.000 1.166 175 S CA 0.285 58.507 58.200 0.035 0.000 1.021 175 S CB 1.458 64.679 63.200 0.035 0.000 1.113 175 S HN 0.922 nan 8.310 nan 0.000 0.531 176 V N 2.057 122.001 119.914 0.050 0.000 2.638 176 V HA 0.462 4.583 4.120 0.000 0.000 0.306 176 V C -0.960 175.187 176.094 0.087 0.000 1.052 176 V CA -0.674 61.665 62.300 0.065 0.000 0.885 176 V CB 1.650 33.499 31.823 0.044 0.000 0.999 176 V HN 0.832 nan 8.190 nan 0.000 0.424 177 Q N 4.049 123.930 119.800 0.136 0.000 2.372 177 Q HA 0.600 4.941 4.340 0.000 0.000 0.259 177 Q C -1.378 174.746 176.000 0.205 0.000 0.993 177 Q CA -0.260 55.652 55.803 0.181 0.000 0.854 177 Q CB 1.330 30.204 28.738 0.226 0.000 1.231 177 Q HN 0.580 nan 8.270 nan 0.000 0.462 178 L N 2.851 124.159 121.223 0.141 0.000 2.395 178 L HA 0.695 5.035 4.340 0.000 0.000 0.269 178 L C -0.160 176.760 176.870 0.083 0.000 1.133 178 L CA 0.073 54.961 54.840 0.081 0.000 0.812 178 L CB 1.442 43.525 42.059 0.041 0.000 1.125 178 L HN 0.790 nan 8.230 nan 0.000 0.452 179 A N 1.983 124.784 122.820 -0.031 0.000 2.522 179 A HA 0.429 4.749 4.320 0.000 0.000 0.285 179 A C -0.836 176.667 177.584 -0.135 0.000 1.198 179 A CA -0.587 51.305 52.037 -0.242 0.000 0.742 179 A CB 0.129 18.976 19.000 -0.254 0.000 1.176 179 A HN 0.697 nan 8.150 nan 0.000 0.444 180 D N 1.461 121.767 120.400 -0.157 0.000 2.339 180 D HA 0.418 5.058 4.640 0.000 0.000 0.256 180 D C -0.357 175.780 176.300 -0.273 0.000 1.214 180 D CA 0.716 54.626 54.000 -0.150 0.000 0.877 180 D CB 0.333 41.095 40.800 -0.063 0.000 1.111 180 D HN 0.606 nan 8.370 nan 0.000 0.478 181 H N 2.106 120.789 119.070 -0.646 0.000 2.458 181 H HA 0.368 4.924 4.556 0.000 0.000 0.330 181 H C -0.895 173.981 175.328 -0.753 0.000 1.111 181 H CA -0.278 55.345 56.048 -0.709 0.000 1.245 181 H CB 0.578 29.579 29.762 -1.269 0.000 1.456 181 H HN 0.401 nan 8.280 nan 0.000 0.488 182 Y N 1.348 121.606 120.300 -0.070 0.000 2.331 182 Y HA 0.301 4.851 4.550 0.000 0.000 0.334 182 Y C -0.014 175.899 175.900 0.022 0.000 0.960 182 Y CA -0.640 57.461 58.100 0.003 0.000 1.130 182 Y CB 1.663 40.166 38.460 0.071 0.000 1.164 182 Y HN 0.534 nan 8.280 nan 0.000 0.458 183 Q N 3.031 122.930 119.800 0.165 0.000 2.394 183 Q HA 0.552 4.893 4.340 0.000 0.000 0.273 183 Q C -1.695 174.385 176.000 0.133 0.000 1.089 183 Q CA -1.071 54.831 55.803 0.165 0.000 0.812 183 Q CB 2.580 31.447 28.738 0.216 0.000 1.353 183 Q HN 0.754 nan 8.270 nan 0.000 0.438 184 Q N 2.439 122.308 119.800 0.115 0.000 2.305 184 Q HA 0.484 4.824 4.340 0.000 0.000 0.271 184 Q C -1.958 174.082 176.000 0.066 0.000 1.046 184 Q CA -0.500 55.340 55.803 0.062 0.000 0.798 184 Q CB 1.727 30.501 28.738 0.060 0.000 1.286 184 Q HN 0.642 nan 8.270 nan 0.000 0.435 185 N N 1.498 120.182 118.700 -0.028 0.000 2.354 185 N HA 0.584 5.324 4.740 0.000 0.000 0.287 185 N C -1.743 173.766 175.510 -0.002 0.000 1.016 185 N CA -0.456 52.596 53.050 0.004 0.000 0.871 185 N CB 2.266 40.669 38.487 -0.139 0.000 1.299 185 N HN 0.643 nan 8.380 nan 0.000 0.482 186 T N -1.104 113.576 114.554 0.209 0.000 2.886 186 T HA 0.585 4.935 4.350 0.000 0.000 0.292 186 T C -3.007 171.912 174.700 0.366 0.000 1.012 186 T CA -2.186 60.056 62.100 0.237 0.000 0.982 186 T CB 2.229 71.184 68.868 0.145 0.000 1.018 186 T HN 0.144 nan 8.240 nan 0.000 0.451 187 P HA 0.249 nan 4.420 nan 0.000 0.269 187 P C 0.574 177.979 177.300 0.176 0.000 1.209 187 P CA -0.450 62.806 63.100 0.259 0.000 0.776 187 P CB 1.174 32.977 31.700 0.172 0.000 0.876 188 I N 0.883 121.538 120.570 0.141 0.000 2.480 188 I HA 0.008 4.178 4.170 0.000 0.000 0.251 188 I C 1.701 177.859 176.117 0.069 0.000 1.124 188 I CA 0.720 62.078 61.300 0.097 0.000 1.444 188 I CB -0.615 37.429 38.000 0.074 0.000 1.098 188 I HN 0.436 nan 8.210 nan 0.000 0.428 189 G N 0.330 109.165 108.800 0.059 0.000 2.634 189 G HA2 0.010 3.970 3.960 0.000 0.000 0.255 189 G HA3 0.010 3.970 3.960 0.000 0.000 0.255 189 G C 0.101 175.027 174.900 0.043 0.000 1.205 189 G CA -0.224 44.901 45.100 0.041 0.000 0.884 189 G HN 0.163 nan 8.290 nan 0.000 0.549 190 D N -0.080 120.339 120.400 0.032 0.000 2.367 190 D HA 0.071 4.711 4.640 0.000 0.000 0.207 190 D C 1.609 177.925 176.300 0.026 0.000 1.034 190 D CA 0.303 54.322 54.000 0.032 0.000 0.861 190 D CB 0.363 41.178 40.800 0.025 0.000 0.943 190 D HN 0.419 nan 8.370 nan 0.000 0.515 191 G N 2.482 111.293 108.800 0.019 0.000 2.569 191 G HA2 0.302 4.262 3.960 0.000 0.000 0.249 191 G HA3 0.302 4.262 3.960 0.000 0.000 0.249 191 G C -2.102 172.806 174.900 0.013 0.000 1.216 191 G CA -0.713 44.394 45.100 0.011 0.000 0.845 191 G HN -0.066 nan 8.290 nan 0.000 0.568 192 P HA 0.188 nan 4.420 nan 0.000 0.266 192 P C 0.148 177.448 177.300 0.001 0.000 1.195 192 P CA -0.039 63.068 63.100 0.013 0.000 0.768 192 P CB 1.207 32.911 31.700 0.006 0.000 0.838 193 V N 0.636 120.561 119.914 0.018 0.000 3.229 193 V HA 0.527 4.647 4.120 0.000 0.000 0.310 193 V C -0.154 175.949 176.094 0.014 0.000 1.206 193 V CA -1.325 60.968 62.300 -0.011 0.000 1.051 193 V CB 1.219 33.038 31.823 -0.007 0.000 1.183 193 V HN 0.278 nan 8.190 nan 0.000 0.466 194 L N 1.780 122.997 121.223 -0.009 0.000 2.278 194 L HA 0.453 4.793 4.340 0.000 0.000 0.287 194 L C -0.628 176.300 176.870 0.096 0.000 1.072 194 L CA -0.208 54.629 54.840 -0.004 0.000 0.819 194 L CB 0.918 42.923 42.059 -0.089 0.000 1.176 194 L HN 0.489 nan 8.230 nan 0.000 0.435 195 L N 6.736 127.998 121.223 0.066 0.000 2.262 195 L HA 0.432 4.772 4.340 0.000 0.000 0.288 195 L C -1.851 175.074 176.870 0.092 0.000 1.035 195 L CA -1.690 53.193 54.840 0.072 0.000 0.820 195 L CB 1.027 43.114 42.059 0.047 0.000 1.204 195 L HN 0.409 nan 8.230 nan 0.000 0.424 196 P HA 0.238 nan 4.420 nan 0.000 0.278 196 P C -1.091 176.359 177.300 0.250 0.000 1.266 196 P CA -0.577 62.709 63.100 0.310 0.000 0.807 196 P CB 1.428 33.309 31.700 0.302 0.000 1.094 197 D N 0.253 120.783 120.400 0.218 0.000 2.387 197 D HA 0.150 4.790 4.640 0.000 0.000 0.251 197 D C 0.263 176.646 176.300 0.138 0.000 1.141 197 D CA -0.211 53.844 54.000 0.093 0.000 0.987 197 D CB 0.295 41.101 40.800 0.010 0.000 1.116 197 D HN 0.290 nan 8.370 nan 0.000 0.491 198 N N 1.707 120.480 118.700 0.122 0.000 2.356 198 N HA 0.011 4.751 4.740 0.000 0.000 0.252 198 N C 0.230 175.885 175.510 0.241 0.000 1.241 198 N CA 0.678 53.824 53.050 0.161 0.000 0.861 198 N CB 0.237 38.787 38.487 0.105 0.000 1.075 198 N HN 0.527 nan 8.380 nan 0.000 0.461 199 H N -0.983 118.151 119.070 0.105 0.000 2.887 199 H HA 0.360 4.916 4.556 0.000 0.000 0.290 199 H C -1.384 174.075 175.328 0.219 0.000 1.429 199 H CA -0.855 55.263 56.048 0.116 0.000 1.137 199 H CB 0.602 30.338 29.762 -0.042 0.000 1.824 199 H HN 0.534 nan 8.280 nan 0.000 0.520 200 Y N -0.326 119.930 120.300 -0.073 0.000 2.677 200 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 200 Y C -1.804 173.986 175.900 -0.184 0.000 1.154 200 Y CA -1.559 56.397 58.100 -0.240 0.000 1.070 200 Y CB 1.405 39.657 38.460 -0.347 0.000 1.294 200 Y HN 0.546 nan 8.280 nan 0.000 0.475 201 L N 2.335 123.467 121.223 -0.152 0.000 2.325 201 L HA 0.492 4.832 4.340 0.000 0.000 0.281 201 L C -0.228 176.597 176.870 -0.074 0.000 1.004 201 L CA -0.971 53.747 54.840 -0.204 0.000 0.823 201 L CB 2.048 44.006 42.059 -0.168 0.000 1.236 201 L HN 0.793 nan 8.230 nan 0.000 0.415 202 S N 1.816 117.475 115.700 -0.068 0.000 2.416 202 S HA 0.414 4.884 4.470 0.000 0.000 0.287 202 S C -0.201 174.396 174.600 -0.004 0.000 1.139 202 S CA -0.317 57.912 58.200 0.048 0.000 1.058 202 S CB 0.235 63.486 63.200 0.086 0.000 0.967 202 S HN 0.574 nan 8.310 nan 0.000 0.495 203 T N 6.037 120.589 114.554 -0.005 0.000 2.779 203 T HA 0.419 4.770 4.350 0.000 0.000 0.280 203 T C -0.695 174.052 174.700 0.079 0.000 0.987 203 T CA -0.626 61.483 62.100 0.015 0.000 0.966 203 T CB 1.329 70.171 68.868 -0.044 0.000 0.933 203 T HN 0.640 nan 8.240 nan 0.000 0.442 204 Q N 1.400 121.263 119.800 0.105 0.000 2.333 204 Q HA 0.639 4.979 4.340 0.000 0.000 0.267 204 Q C -1.160 174.916 176.000 0.125 0.000 1.012 204 Q CA -0.756 55.130 55.803 0.138 0.000 0.824 204 Q CB 1.849 30.691 28.738 0.173 0.000 1.290 204 Q HN 0.634 nan 8.270 nan 0.000 0.449 205 C N 1.604 120.988 119.300 0.139 0.000 2.609 205 C HA 0.877 5.337 4.460 0.000 0.000 0.313 205 C C -0.556 174.478 174.990 0.073 0.000 1.175 205 C CA -0.579 58.463 59.018 0.041 0.000 1.434 205 C CB 1.361 29.021 27.740 -0.134 0.000 2.005 205 C HN 0.867 nan 8.230 nan 0.000 0.471 206 A N 3.820 126.648 122.820 0.012 0.000 2.357 206 A HA 0.799 5.119 4.320 0.000 0.000 0.295 206 A C -0.973 176.580 177.584 -0.051 0.000 1.121 206 A CA -0.320 51.726 52.037 0.015 0.000 0.742 206 A CB 0.519 19.548 19.000 0.048 0.000 1.181 206 A HN 0.857 nan 8.150 nan 0.000 0.454 207 L N 2.383 123.535 121.223 -0.117 0.000 2.325 207 L HA 0.763 5.104 4.340 0.000 0.000 0.279 207 L C 0.598 177.404 176.870 -0.107 0.000 1.054 207 L CA -0.351 54.340 54.840 -0.248 0.000 0.804 207 L CB 1.676 43.326 42.059 -0.681 0.000 1.200 207 L HN 0.904 nan 8.230 nan 0.000 0.436 208 S N 1.226 116.965 115.700 0.065 0.000 2.688 208 S HA 0.655 5.125 4.470 0.000 0.000 0.275 208 S C -1.348 173.369 174.600 0.195 0.000 1.175 208 S CA -1.168 57.153 58.200 0.202 0.000 0.818 208 S CB 2.458 65.713 63.200 0.092 0.000 1.157 208 S HN 0.377 nan 8.310 nan 0.000 0.482 209 K N 0.897 121.365 120.400 0.114 0.000 2.259 209 K HA 0.490 4.810 4.320 0.000 0.000 0.249 209 K C -1.535 175.190 176.600 0.208 0.000 0.942 209 K CA -0.563 55.765 56.287 0.068 0.000 0.816 209 K CB 1.636 34.104 32.500 -0.055 0.000 1.155 209 K HN 0.781 nan 8.250 nan 0.000 0.428 210 D N 3.666 124.329 120.400 0.438 0.000 2.339 210 D HA 0.112 4.752 4.640 0.000 0.000 0.241 210 D C -1.340 174.990 176.300 0.050 0.000 1.183 210 D CA -2.046 52.022 54.000 0.112 0.000 0.859 210 D CB 1.197 41.951 40.800 -0.077 0.000 1.067 210 D HN 0.106 nan 8.370 nan 0.000 0.484 211 P HA -0.145 nan 4.420 nan 0.000 0.218 211 P C 0.265 177.555 177.300 -0.016 0.000 1.146 211 P CA 0.884 63.992 63.100 0.012 0.000 0.813 211 P CB 0.455 32.159 31.700 0.007 0.000 0.778 212 N N -0.230 118.444 118.700 -0.044 0.000 2.238 212 N HA 0.064 4.804 4.740 0.000 0.000 0.222 212 N C 0.032 175.479 175.510 -0.106 0.000 1.133 212 N CA 0.130 53.144 53.050 -0.060 0.000 0.854 212 N CB 0.339 38.795 38.487 -0.051 0.000 1.041 212 N HN 0.245 nan 8.380 nan 0.000 0.510 213 E N 0.944 121.041 120.200 -0.171 0.000 2.158 213 E HA 0.258 4.608 4.350 0.000 0.000 0.271 213 E C 0.335 176.814 176.600 -0.203 0.000 0.911 213 E CA -0.391 55.826 56.400 -0.304 0.000 0.767 213 E CB 0.866 30.124 29.700 -0.738 0.000 1.120 213 E HN -0.263 nan 8.360 nan 0.000 0.405 214 K N 3.163 123.495 120.400 -0.114 0.000 2.354 214 K HA 0.231 4.551 4.320 0.000 0.000 0.194 214 K C 0.200 176.813 176.600 0.021 0.000 1.038 214 K CA 0.050 56.321 56.287 -0.026 0.000 1.052 214 K CB 0.330 32.819 32.500 -0.018 0.000 0.861 214 K HN 0.411 nan 8.250 nan 0.000 0.535 215 R N 1.530 122.035 120.500 0.008 0.000 2.637 215 R HA 0.069 4.409 4.340 0.000 0.000 0.269 215 R C 0.012 176.446 176.300 0.224 0.000 1.089 215 R CA -0.493 55.660 56.100 0.087 0.000 1.177 215 R CB 0.323 30.664 30.300 0.069 0.000 1.091 215 R HN -0.072 nan 8.270 nan 0.000 0.540 216 D N 2.054 122.598 120.400 0.240 0.000 2.382 216 D HA -0.008 4.632 4.640 0.000 0.000 0.259 216 D C -0.437 176.146 176.300 0.472 0.000 1.224 216 D CA 0.573 54.770 54.000 0.329 0.000 0.894 216 D CB 0.253 41.226 40.800 0.289 0.000 1.127 216 D HN 0.530 nan 8.370 nan 0.000 0.487 217 H N 1.593 120.710 119.070 0.079 0.000 2.947 217 H HA 0.602 5.158 4.556 0.000 0.000 0.290 217 H C -1.458 173.323 175.328 -0.911 0.000 1.430 217 H CA -1.201 54.673 56.048 -0.289 0.000 1.189 217 H CB 1.136 30.804 29.762 -0.157 0.000 1.875 217 H HN 0.401 nan 8.280 nan 0.000 0.568 218 M N 1.917 120.951 119.600 -0.943 0.000 2.284 218 M HA 0.410 4.890 4.480 0.000 0.000 0.281 218 M C -2.167 174.044 176.300 -0.150 0.000 1.083 218 M CA -0.666 54.224 55.300 -0.683 0.000 0.965 218 M CB 1.919 33.977 32.600 -0.905 0.000 1.717 218 M HN 0.358 nan 8.290 nan 0.000 0.479 219 V N 5.154 125.046 119.914 -0.037 0.000 2.439 219 V HA 0.582 4.702 4.120 0.000 0.000 0.282 219 V C -0.854 175.237 176.094 -0.006 0.000 1.039 219 V CA -0.683 61.620 62.300 0.003 0.000 0.913 219 V CB 1.510 33.354 31.823 0.034 0.000 0.983 219 V HN 0.742 nan 8.190 nan 0.000 0.460 220 L N 6.232 127.448 121.223 -0.012 0.000 2.385 220 L HA 0.730 5.070 4.340 0.000 0.000 0.273 220 L C -1.120 175.701 176.870 -0.081 0.000 0.990 220 L CA -0.557 54.271 54.840 -0.020 0.000 0.821 220 L CB 1.680 43.795 42.059 0.093 0.000 1.279 220 L HN 0.601 nan 8.230 nan 0.000 0.412 221 L N 4.467 125.630 121.223 -0.100 0.000 2.349 221 L HA 0.656 4.996 4.340 0.000 0.000 0.278 221 L C -0.967 175.775 176.870 -0.214 0.000 0.996 221 L CA 0.064 54.800 54.840 -0.172 0.000 0.825 221 L CB 1.537 43.540 42.059 -0.094 0.000 1.243 221 L HN 0.813 nan 8.230 nan 0.000 0.412 222 E N 3.905 123.883 120.200 -0.371 0.000 2.272 222 E HA 0.551 4.901 4.350 0.000 0.000 0.269 222 E C -1.917 174.375 176.600 -0.513 0.000 0.877 222 E CA -0.552 55.667 56.400 -0.301 0.000 0.755 222 E CB 1.349 30.945 29.700 -0.173 0.000 1.192 222 E HN 0.497 nan 8.360 nan 0.000 0.422 223 F N 2.999 122.950 119.950 0.002 0.000 2.507 223 F HA 0.462 4.989 4.527 0.000 0.000 0.328 223 F C -0.746 175.054 175.800 0.001 0.000 1.136 223 F CA -0.704 57.304 58.000 0.014 0.000 0.930 223 F CB 1.923 40.932 39.000 0.015 0.000 1.166 223 F HN 0.152 nan 8.300 nan 0.000 0.436 224 V N 2.466 122.474 119.914 0.158 0.000 2.638 224 V HA 0.667 4.787 4.120 0.000 0.000 0.306 224 V C -0.549 175.560 176.094 0.024 0.000 1.052 224 V CA -0.555 61.778 62.300 0.054 0.000 0.885 224 V CB 2.317 34.136 31.823 -0.007 0.000 0.999 224 V HN 0.777 nan 8.190 nan 0.000 0.424 225 T N 3.432 117.960 114.554 -0.045 0.000 2.886 225 T HA 0.703 5.054 4.350 0.000 0.000 0.292 225 T C -0.076 174.467 174.700 -0.262 0.000 1.012 225 T CA -0.306 61.727 62.100 -0.112 0.000 0.982 225 T CB 1.817 70.650 68.868 -0.058 0.000 1.018 225 T HN 0.952 nan 8.240 nan 0.000 0.451 226 A N 2.110 124.680 122.820 -0.416 0.000 2.354 226 A HA 0.900 5.220 4.320 0.000 0.000 0.269 226 A C 0.290 177.586 177.584 -0.481 0.000 1.109 226 A CA -0.186 51.498 52.037 -0.587 0.000 0.800 226 A CB 0.148 18.452 19.000 -1.159 0.000 1.045 226 A HN 1.236 nan 8.150 nan 0.000 0.489 227 A N 0.034 122.477 122.820 -0.627 0.000 2.524 227 A HA 0.806 5.127 4.320 0.000 0.000 0.303 227 A C 0.651 177.930 177.584 -0.508 0.000 1.195 227 A CA -0.024 51.670 52.037 -0.572 0.000 0.651 227 A CB -0.033 18.574 19.000 -0.655 0.000 1.323 227 A HN 2.620 nan 8.150 nan 0.000 0.479 228 G N -1.470 107.261 108.800 -0.115 0.000 2.176 228 G HA2 -0.105 3.856 3.960 0.000 0.000 0.232 228 G HA3 -0.105 3.856 3.960 0.000 0.000 0.232 228 G C 0.052 175.032 174.900 0.133 0.000 0.986 228 G CA 0.453 45.683 45.100 0.218 0.000 0.643 228 G HN 1.048 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.617 120.570 0.078 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.353 61.300 0.089 0.000 1.566 229 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494