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 4znb_1_A DATA FIRST_RESID 21 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEXXG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTETL VNWVADSLHA KVTTFIPNHW HGDCIGGLGY LQKKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG SMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE LIEHTKQIVN QYIESTSKP 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.596 174.600 -0.007 0.000 1.055 21 S CA 0.000 58.207 58.200 0.011 0.000 1.107 21 S CB 0.000 nan 63.200 nan 0.000 0.593 22 V N 2.945 122.838 119.914 -0.035 0.000 2.318 22 V HA 0.737 4.857 4.120 -0.001 0.000 0.271 22 V C 0.675 176.670 176.094 -0.166 0.000 1.030 22 V CA -0.353 61.908 62.300 -0.065 0.000 0.844 22 V CB 0.283 32.084 31.823 -0.036 0.000 1.015 22 V HN 1.188 nan 8.190 nan 0.000 0.460 23 K N 5.554 125.885 120.400 -0.114 0.000 2.270 23 K HA 0.757 5.076 4.320 -0.001 0.000 0.276 23 K C -0.396 176.097 176.600 -0.177 0.000 1.023 23 K CA -0.102 56.105 56.287 -0.134 0.000 0.955 23 K CB 1.016 33.473 32.500 -0.072 0.000 0.975 23 K HN 0.921 nan 8.250 nan 0.000 0.471 24 I N -2.909 117.531 120.570 -0.217 0.000 3.516 24 I HA 0.830 5.000 4.170 -0.001 0.000 0.307 24 I C 0.608 176.645 176.117 -0.134 0.000 1.157 24 I CA -0.963 60.210 61.300 -0.212 0.000 0.983 24 I CB 1.391 39.152 38.000 -0.398 0.000 1.351 24 I HN 0.670 nan 8.210 nan 0.000 0.484 25 S N 0.493 116.132 115.700 -0.102 0.000 2.587 25 S HA 0.151 4.621 4.470 -0.001 0.000 0.260 25 S C 0.617 175.166 174.600 -0.084 0.000 1.353 25 S CA 0.834 58.991 58.200 -0.072 0.000 0.995 25 S CB -0.209 nan 63.200 nan 0.000 0.912 25 S HN 0.870 nan 8.310 nan 0.000 0.568 26 D N 0.656 121.018 120.400 -0.065 0.000 2.945 26 D HA -0.124 4.515 4.640 -0.001 0.000 0.225 26 D C -0.555 175.713 176.300 -0.054 0.000 1.158 26 D CA 1.395 55.358 54.000 -0.062 0.000 0.805 26 D CB -1.181 39.572 40.800 -0.079 0.000 1.098 26 D HN 0.735 nan 8.370 nan 0.000 0.426 27 D N -1.214 119.157 120.400 -0.048 0.000 2.800 27 D HA -0.216 4.424 4.640 -0.001 0.000 0.232 27 D C 0.326 176.605 176.300 -0.037 0.000 1.137 27 D CA 0.963 54.943 54.000 -0.034 0.000 0.718 27 D CB -1.166 39.624 40.800 -0.016 0.000 1.084 27 D HN 0.505 nan 8.370 nan 0.000 0.432 28 I N 0.202 120.729 120.570 -0.072 0.000 2.569 28 I HA 0.369 4.538 4.170 -0.001 0.000 0.296 28 I C 0.440 176.482 176.117 -0.126 0.000 1.028 28 I CA -0.573 60.676 61.300 -0.084 0.000 1.082 28 I CB 2.118 40.029 38.000 -0.148 0.000 1.264 28 I HN 0.022 nan 8.210 nan 0.000 0.429 29 S N 5.392 121.039 115.700 -0.088 0.000 2.549 29 S HA 0.839 5.308 4.470 -0.001 0.000 0.280 29 S C -1.092 173.447 174.600 -0.101 0.000 1.109 29 S CA -0.688 57.436 58.200 -0.125 0.000 0.905 29 S CB 2.031 65.194 63.200 -0.062 0.000 1.081 29 S HN 0.366 nan 8.310 nan 0.000 0.477 30 I N 1.687 122.155 120.570 -0.170 0.000 2.498 30 I HA 0.503 4.672 4.170 -0.001 0.000 0.290 30 I C -0.442 175.687 176.117 0.021 0.000 1.032 30 I CA -0.218 61.038 61.300 -0.073 0.000 1.073 30 I CB 2.459 40.328 38.000 -0.218 0.000 1.251 30 I HN 0.752 nan 8.210 nan 0.000 0.426 31 T N 4.726 119.306 114.554 0.043 0.000 2.809 31 T HA 0.363 4.712 4.350 -0.001 0.000 0.284 31 T C -0.534 174.102 174.700 -0.107 0.000 0.992 31 T CA -0.623 61.477 62.100 -0.000 0.000 0.957 31 T CB 1.357 70.226 68.868 0.002 0.000 0.942 31 T HN 0.542 nan 8.240 nan 0.000 0.439 32 Q N 2.904 122.603 119.800 -0.169 0.000 2.304 32 Q HA 0.353 4.692 4.340 -0.001 0.000 0.260 32 Q C 0.158 175.896 176.000 -0.438 0.000 0.965 32 Q CA -0.280 55.228 55.803 -0.492 0.000 0.898 32 Q CB 0.495 28.898 28.738 -0.558 0.000 1.196 32 Q HN 0.695 nan 8.270 nan 0.000 0.402 33 L N 1.929 122.835 121.223 -0.528 0.000 2.638 33 L HA 0.265 4.604 4.340 -0.001 0.000 0.232 33 L C 0.407 177.135 176.870 -0.236 0.000 1.099 33 L CA -0.049 54.470 54.840 -0.534 0.000 0.883 33 L CB 0.469 42.032 42.059 -0.827 0.000 1.136 33 L HN 0.698 nan 8.230 nan 0.000 0.492 34 S N -3.073 112.460 115.700 -0.278 0.000 2.656 34 S HA 0.185 4.654 4.470 -0.001 0.000 0.265 34 S C -0.247 174.227 174.600 -0.211 0.000 1.132 34 S CA -0.699 57.407 58.200 -0.158 0.000 0.819 34 S CB 0.931 64.083 63.200 -0.080 0.000 1.119 34 S HN -0.070 nan 8.310 nan 0.000 0.476 35 D N 0.828 121.164 120.400 -0.108 0.000 2.123 35 D HA -0.039 4.601 4.640 -0.001 0.000 0.196 35 D C 1.124 177.416 176.300 -0.013 0.000 0.992 35 D CA 1.448 55.411 54.000 -0.062 0.000 0.833 35 D CB -0.080 40.705 40.800 -0.027 0.000 0.954 35 D HN 0.568 nan 8.370 nan 0.000 0.455 36 K N -0.182 120.206 120.400 -0.019 0.000 2.358 36 K HA 0.194 4.513 4.320 -0.001 0.000 0.200 36 K C -0.360 176.283 176.600 0.072 0.000 1.030 36 K CA -0.038 56.276 56.287 0.045 0.000 1.097 36 K CB 1.832 34.331 32.500 -0.001 0.000 0.862 36 K HN -0.095 nan 8.250 nan 0.000 0.534 37 V N 1.237 121.130 119.914 -0.036 0.000 2.588 37 V HA 0.397 4.516 4.120 -0.001 0.000 0.304 37 V C -1.168 174.806 176.094 -0.199 0.000 1.042 37 V CA -1.006 61.267 62.300 -0.045 0.000 0.877 37 V CB 1.048 32.797 31.823 -0.123 0.000 0.996 37 V HN 0.008 nan 8.190 nan 0.000 0.425 38 Y N 1.051 121.289 120.300 -0.103 0.000 2.545 38 Y HA 0.705 5.254 4.550 -0.001 0.000 0.348 38 Y C 0.262 176.066 175.900 -0.159 0.000 1.002 38 Y CA -0.755 57.288 58.100 -0.095 0.000 1.039 38 Y CB 2.531 41.008 38.460 0.028 0.000 1.271 38 Y HN 0.552 nan 8.280 nan 0.000 0.467 39 T N 3.048 117.562 114.554 -0.066 0.000 2.881 39 T HA 0.516 4.865 4.350 -0.001 0.000 0.291 39 T C -1.508 173.134 174.700 -0.097 0.000 0.990 39 T CA -0.540 61.438 62.100 -0.205 0.000 0.976 39 T CB -0.084 68.561 68.868 -0.372 0.000 0.970 39 T HN 0.472 nan 8.240 nan 0.000 0.438 40 Y N 3.022 123.264 120.300 -0.098 0.000 2.496 40 Y HA 0.846 5.395 4.550 -0.001 0.000 0.331 40 Y C -1.219 174.646 175.900 -0.058 0.000 1.140 40 Y CA -1.430 56.620 58.100 -0.083 0.000 1.166 40 Y CB 1.001 39.405 38.460 -0.093 0.000 1.249 40 Y HN 0.258 nan 8.280 nan 0.000 0.479 41 V N 3.215 123.217 119.914 0.146 0.000 2.409 41 V HA 0.381 4.500 4.120 -0.001 0.000 0.290 41 V C -0.760 175.440 176.094 0.178 0.000 1.017 41 V CA -0.626 61.733 62.300 0.099 0.000 0.841 41 V CB 1.229 33.081 31.823 0.048 0.000 1.003 41 V HN 0.920 nan 8.190 nan 0.000 0.426 42 S N 6.100 121.936 115.700 0.226 0.000 2.532 42 S HA 0.669 5.139 4.470 -0.001 0.000 0.318 42 S C -0.529 174.129 174.600 0.097 0.000 1.083 42 S CA -0.673 57.613 58.200 0.144 0.000 1.131 42 S CB 0.447 63.743 63.200 0.160 0.000 0.973 42 S HN 0.510 nan 8.310 nan 0.000 0.468 43 L N 3.043 124.301 121.223 0.058 0.000 2.416 43 L HA 0.626 4.966 4.340 -0.001 0.000 0.272 43 L C 0.512 177.406 176.870 0.039 0.000 1.161 43 L CA -0.189 54.681 54.840 0.049 0.000 0.845 43 L CB 0.464 42.540 42.059 0.028 0.000 1.119 43 L HN 0.878 nan 8.230 nan 0.000 0.464 44 A N 1.691 124.537 122.820 0.044 0.000 2.549 44 A HA 0.693 5.012 4.320 -0.001 0.000 0.297 44 A C -0.433 177.167 177.584 0.026 0.000 1.061 44 A CA -0.442 51.615 52.037 0.034 0.000 0.690 44 A CB 1.426 20.453 19.000 0.046 0.000 1.287 44 A HN 0.690 nan 8.150 nan 0.000 0.402 45 E N 0.257 120.467 120.200 0.017 0.000 2.194 45 E HA 0.604 4.954 4.350 -0.001 0.000 0.284 45 E C 0.560 177.167 176.600 0.012 0.000 1.035 45 E CA 0.050 56.457 56.400 0.012 0.000 0.836 45 E CB 0.491 nan 29.700 nan 0.000 1.070 45 E HN 2.055 nan 8.360 nan 0.000 0.401 46 I N 0.837 121.412 120.570 0.008 0.000 5.197 46 I HA 0.741 4.911 4.170 -0.001 0.000 0.229 46 I C 1.366 177.486 176.117 0.004 0.000 0.946 46 I CA 1.167 62.470 61.300 0.006 0.000 1.629 46 I CB -1.102 nan 38.000 nan 0.000 1.444 46 I HN 0.944 nan 8.210 nan 0.000 0.457 51 M N 3.193 122.797 119.600 0.007 0.000 3.011 51 M HA 0.165 4.645 4.480 -0.001 0.000 0.292 51 M C 0.487 176.799 176.300 0.020 0.000 1.440 51 M CA -0.189 55.119 55.300 0.013 0.000 1.552 51 M CB 0.345 32.952 32.600 0.011 0.000 1.187 51 M HN 0.208 nan 8.290 nan 0.000 0.520 52 V N 7.028 126.956 119.914 0.024 0.000 2.572 52 V HA 0.182 4.301 4.120 -0.001 0.000 0.291 52 V C -1.808 174.335 176.094 0.082 0.000 1.039 52 V CA -0.898 61.423 62.300 0.035 0.000 1.055 52 V CB 0.666 32.501 31.823 0.021 0.000 0.969 52 V HN 0.532 nan 8.190 nan 0.000 0.482 53 P HA 0.358 nan 4.420 nan 0.000 0.297 53 P C -0.841 176.607 177.300 0.247 0.000 1.319 53 P CA -0.405 62.778 63.100 0.139 0.000 0.810 53 P CB 1.436 33.197 31.700 0.102 0.000 0.947 54 S N 3.101 118.902 115.700 0.169 0.000 2.502 54 S HA 0.465 4.934 4.470 -0.001 0.000 0.304 54 S C -0.234 174.352 174.600 -0.024 0.000 1.097 54 S CA -0.574 57.669 58.200 0.072 0.000 1.045 54 S CB 0.790 64.060 63.200 0.116 0.000 1.019 54 S HN 0.392 nan 8.310 nan 0.000 0.481 55 N N 0.944 119.546 118.700 -0.162 0.000 2.443 55 N HA 0.836 5.576 4.740 -0.001 0.000 0.293 55 N C 0.170 175.395 175.510 -0.474 0.000 1.159 55 N CA -0.565 52.285 53.050 -0.334 0.000 0.904 55 N CB 1.706 40.098 38.487 -0.158 0.000 1.214 55 N HN 0.754 nan 8.380 nan 0.000 0.513 56 G N -0.728 107.366 108.800 -1.177 0.000 2.619 56 G HA2 0.628 4.587 3.960 -0.001 0.000 0.305 56 G HA3 0.628 4.587 3.960 -0.001 0.000 0.305 56 G C -1.374 172.859 174.900 -1.111 0.000 1.330 56 G CA -0.437 44.033 45.100 -1.050 0.000 0.789 56 G HN 0.275 nan 8.290 nan 0.000 0.487 57 M N -0.418 118.807 119.600 -0.624 0.000 2.691 57 M HA 0.633 5.112 4.480 -0.001 0.000 0.293 57 M C -1.153 175.164 176.300 0.029 0.000 1.259 57 M CA -0.665 54.428 55.300 -0.346 0.000 0.827 57 M CB 1.795 34.129 32.600 -0.442 0.000 1.753 57 M HN 0.399 nan 8.290 nan 0.000 0.465 58 I N 1.477 122.090 120.570 0.071 0.000 2.563 58 I HA 0.342 4.512 4.170 -0.001 0.000 0.281 58 I C -1.091 175.098 176.117 0.119 0.000 1.110 58 I CA -0.572 60.799 61.300 0.119 0.000 1.073 58 I CB 1.828 39.908 38.000 0.133 0.000 1.215 58 I HN 0.217 nan 8.210 nan 0.000 0.460 59 V N 6.775 126.730 119.914 0.068 0.000 2.394 59 V HA 0.531 4.651 4.120 -0.001 0.000 0.282 59 V C 0.141 176.261 176.094 0.044 0.000 1.031 59 V CA -0.363 61.968 62.300 0.052 0.000 0.881 59 V CB 1.891 33.718 31.823 0.006 0.000 0.982 59 V HN 0.453 nan 8.190 nan 0.000 0.451 60 I N 4.099 124.699 120.570 0.049 0.000 2.569 60 I HA 0.595 4.765 4.170 -0.001 0.000 0.296 60 I C -0.563 175.544 176.117 -0.017 0.000 1.028 60 I CA -0.627 60.679 61.300 0.011 0.000 1.082 60 I CB 2.244 40.243 38.000 -0.003 0.000 1.264 60 I HN 0.644 nan 8.210 nan 0.000 0.429 61 N N 4.088 122.765 118.700 -0.039 0.000 2.600 61 N HA 0.242 4.981 4.740 -0.001 0.000 0.272 61 N C -0.951 174.524 175.510 -0.058 0.000 1.095 61 N CA -0.335 52.683 53.050 -0.053 0.000 0.993 61 N CB 0.805 39.273 38.487 -0.032 0.000 1.603 61 N HN 0.554 nan 8.380 nan 0.000 0.526 62 N N 3.525 122.163 118.700 -0.103 0.000 2.740 62 N HA -0.205 4.534 4.740 -0.001 0.000 0.248 62 N C -0.892 174.636 175.510 0.030 0.000 1.062 62 N CA 1.266 54.285 53.050 -0.051 0.000 0.704 62 N CB -1.475 37.022 38.487 0.017 0.000 0.968 62 N HN 0.802 nan 8.380 nan 0.000 0.547 63 H N -2.846 116.228 119.070 0.007 0.000 2.862 63 H HA -0.198 4.358 4.556 -0.001 0.000 0.290 63 H C -0.138 175.193 175.328 0.004 0.000 1.211 63 H CA 1.382 57.434 56.048 0.006 0.000 1.140 63 H CB -1.535 28.230 29.762 0.005 0.000 1.341 63 H HN 0.611 nan 8.280 nan 0.000 0.392 64 Q N -0.472 119.360 119.800 0.053 0.000 2.347 64 Q HA 0.791 5.131 4.340 -0.001 0.000 0.271 64 Q C -0.578 175.438 176.000 0.027 0.000 1.064 64 Q CA -0.229 55.602 55.803 0.047 0.000 0.800 64 Q CB 2.923 31.688 28.738 0.044 0.000 1.304 64 Q HN 0.394 nan 8.270 nan 0.000 0.438 65 A N 1.184 124.025 122.820 0.036 0.000 2.356 65 A HA 0.928 5.247 4.320 -0.001 0.000 0.323 65 A C -1.222 176.402 177.584 0.066 0.000 1.119 65 A CA -0.522 51.537 52.037 0.037 0.000 0.790 65 A CB 1.444 20.458 19.000 0.024 0.000 1.273 65 A HN 0.694 nan 8.150 nan 0.000 0.452 66 A N 0.847 123.709 122.820 0.071 0.000 2.330 66 A HA 0.690 5.010 4.320 -0.001 0.000 0.327 66 A C -1.185 176.475 177.584 0.127 0.000 1.155 66 A CA -0.408 51.689 52.037 0.100 0.000 0.803 66 A CB 0.838 19.875 19.000 0.062 0.000 1.208 66 A HN 1.069 nan 8.150 nan 0.000 0.477 67 L N 2.868 124.216 121.223 0.208 0.000 2.298 67 L HA 0.511 4.850 4.340 -0.001 0.000 0.284 67 L C -0.902 176.129 176.870 0.269 0.000 1.013 67 L CA -0.112 54.890 54.840 0.271 0.000 0.824 67 L CB 1.135 43.405 42.059 0.352 0.000 1.221 67 L HN 0.620 nan 8.230 nan 0.000 0.418 68 L N 5.194 126.511 121.223 0.157 0.000 2.287 68 L HA 0.494 4.834 4.340 -0.001 0.000 0.280 68 L C -0.900 176.095 176.870 0.209 0.000 1.055 68 L CA -0.685 54.208 54.840 0.089 0.000 0.863 68 L CB 0.419 42.497 42.059 0.032 0.000 1.245 68 L HN 0.628 nan 8.230 nan 0.000 0.432 69 D N 0.228 120.800 120.400 0.286 0.000 10.696 69 D HA -0.110 4.530 4.640 -0.001 0.000 0.338 69 D C -0.208 176.439 176.300 0.579 0.000 3.143 69 D CA 0.946 55.209 54.000 0.438 0.000 2.699 69 D CB 0.253 41.280 40.800 0.378 0.000 1.231 69 D HN 0.702 nan 8.370 nan 0.000 0.946 70 T N -1.921 112.917 114.554 0.473 0.000 2.942 70 T HA 0.858 5.208 4.350 -0.001 0.000 0.289 70 T C -2.735 172.099 174.700 0.223 0.000 1.044 70 T CA -1.759 60.505 62.100 0.274 0.000 1.023 70 T CB 2.476 71.399 68.868 0.093 0.000 1.123 70 T HN 0.051 nan 8.240 nan 0.000 0.512 71 P HA 0.260 nan 4.420 nan 0.000 0.296 71 P C 1.144 178.496 177.300 0.086 0.000 1.295 71 P CA -0.603 62.568 63.100 0.118 0.000 0.754 71 P CB 0.161 31.871 31.700 0.018 0.000 1.311 72 I N -3.078 117.535 120.570 0.070 0.000 3.334 72 I HA 0.072 4.242 4.170 -0.001 0.000 0.282 72 I C 0.119 176.258 176.117 0.037 0.000 1.313 72 I CA 0.593 61.929 61.300 0.059 0.000 1.396 72 I CB -1.206 36.828 38.000 0.056 0.000 1.054 72 I HN 0.205 nan 8.210 nan 0.000 0.495 73 N N -1.915 116.792 118.700 0.013 0.000 3.046 73 N HA 0.162 4.902 4.740 -0.001 0.000 0.243 73 N C -0.281 175.204 175.510 -0.041 0.000 1.452 73 N CA -0.664 52.382 53.050 -0.006 0.000 0.882 73 N CB 0.319 38.801 38.487 -0.009 0.000 1.425 73 N HN -0.218 nan 8.380 nan 0.000 0.517 74 D N -0.148 120.228 120.400 -0.041 0.000 2.149 74 D HA -0.057 4.583 4.640 -0.001 0.000 0.198 74 D C 1.680 177.852 176.300 -0.213 0.000 0.990 74 D CA 2.022 55.974 54.000 -0.080 0.000 0.839 74 D CB -0.430 40.361 40.800 -0.016 0.000 0.948 74 D HN 0.656 nan 8.370 nan 0.000 0.460 75 A N 0.753 123.483 122.820 -0.150 0.000 1.835 75 A HA -0.220 4.100 4.320 -0.001 0.000 0.215 75 A C 2.113 179.582 177.584 -0.192 0.000 1.199 75 A CA 1.449 53.386 52.037 -0.167 0.000 0.615 75 A CB -0.729 18.212 19.000 -0.099 0.000 0.838 75 A HN 0.184 nan 8.150 nan 0.000 0.444 76 Q N -0.853 118.863 119.800 -0.140 0.000 2.135 76 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 76 Q C 2.188 178.075 176.000 -0.188 0.000 0.981 76 Q CA 1.881 57.600 55.803 -0.139 0.000 0.856 76 Q CB -0.440 28.243 28.738 -0.092 0.000 0.902 76 Q HN 0.712 nan 8.270 nan 0.000 0.425 77 T N 0.880 115.314 114.554 -0.199 0.000 2.737 77 T HA -0.196 4.154 4.350 -0.001 0.000 0.265 77 T C 1.673 176.193 174.700 -0.301 0.000 1.038 77 T CA 1.467 63.449 62.100 -0.197 0.000 1.144 77 T CB -0.214 68.599 68.868 -0.091 0.000 0.866 77 T HN 0.414 nan 8.240 nan 0.000 0.434 78 E N 0.483 120.304 120.200 -0.631 0.000 2.118 78 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 78 E C 2.057 178.489 176.600 -0.279 0.000 0.992 78 E CA 1.501 57.435 56.400 -0.778 0.000 0.804 78 E CB -0.138 28.982 29.700 -0.966 0.000 0.741 78 E HN 0.368 nan 8.360 nan 0.000 0.458 79 T N 1.082 115.507 114.554 -0.214 0.000 2.746 79 T HA -0.152 4.198 4.350 -0.001 0.000 0.267 79 T C 1.718 176.384 174.700 -0.058 0.000 1.039 79 T CA 1.155 63.189 62.100 -0.111 0.000 1.142 79 T CB -0.225 68.574 68.868 -0.115 0.000 0.866 79 T HN 0.139 nan 8.240 nan 0.000 0.444 80 L N 1.184 122.340 121.223 -0.113 0.000 2.027 80 L HA 0.027 4.366 4.340 -0.001 0.000 0.206 80 L C 2.387 179.269 176.870 0.021 0.000 1.074 80 L CA 1.439 56.221 54.840 -0.098 0.000 0.745 80 L CB -0.590 41.304 42.059 -0.275 0.000 0.898 80 L HN 0.057 nan 8.230 nan 0.000 0.433 81 V N 0.303 120.226 119.914 0.014 0.000 2.490 81 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 81 V C 2.245 178.387 176.094 0.080 0.000 1.061 81 V CA 1.673 64.022 62.300 0.082 0.000 1.064 81 V CB -0.961 30.983 31.823 0.201 0.000 0.670 81 V HN 0.498 nan 8.190 nan 0.000 0.461 82 N N -1.100 117.643 118.700 0.070 0.000 2.207 82 N HA -0.141 4.599 4.740 -0.001 0.000 0.182 82 N C 1.386 176.932 175.510 0.060 0.000 1.020 82 N CA 1.188 54.273 53.050 0.057 0.000 0.858 82 N CB -0.406 38.106 38.487 0.042 0.000 0.991 82 N HN 0.694 nan 8.380 nan 0.000 0.427 83 W N 1.661 122.911 121.300 -0.082 0.000 2.374 83 W HA -0.093 4.566 4.660 -0.001 0.000 0.288 83 W C 1.593 178.037 176.519 -0.126 0.000 1.218 83 W CA 0.885 58.171 57.345 -0.099 0.000 1.245 83 W CB -0.128 29.267 29.460 -0.107 0.000 1.126 83 W HN -0.219 nan 8.180 nan 0.000 0.545 84 V N 1.141 121.048 119.914 -0.011 0.000 2.427 84 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 84 V C 2.462 178.387 176.094 -0.281 0.000 1.051 84 V CA 1.983 64.151 62.300 -0.220 0.000 1.048 84 V CB -1.661 30.136 31.823 -0.044 0.000 0.666 84 V HN 0.304 nan 8.190 nan 0.000 0.456 85 A N 0.124 122.854 122.820 -0.150 0.000 1.873 85 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 85 A C 1.986 179.477 177.584 -0.156 0.000 1.186 85 A CA 1.871 53.847 52.037 -0.101 0.000 0.616 85 A CB -0.529 18.452 19.000 -0.032 0.000 0.823 85 A HN 0.528 nan 8.150 nan 0.000 0.442 86 D N -0.052 120.219 120.400 -0.214 0.000 2.077 86 D HA -0.055 4.585 4.640 -0.001 0.000 0.196 86 D C 2.317 178.330 176.300 -0.478 0.000 0.986 86 D CA 1.882 55.740 54.000 -0.235 0.000 0.829 86 D CB -0.466 40.235 40.800 -0.165 0.000 0.983 86 D HN 0.391 nan 8.370 nan 0.000 0.453 87 S N -0.017 115.207 115.700 -0.793 0.000 2.421 87 S HA 0.119 4.589 4.470 -0.001 0.000 0.224 87 S C 2.001 175.957 174.600 -1.072 0.000 1.035 87 S CA 0.224 57.817 58.200 -1.011 0.000 0.953 87 S CB 0.157 62.441 63.200 -1.527 0.000 0.810 87 S HN 0.162 nan 8.310 nan 0.000 0.497 88 L N 0.651 121.271 121.223 -1.005 0.000 2.592 88 L HA 0.245 4.585 4.340 -0.001 0.000 0.227 88 L C -0.400 176.248 176.870 -0.371 0.000 1.127 88 L CA 0.124 54.555 54.840 -0.681 0.000 0.884 88 L CB -0.628 41.044 42.059 -0.645 0.000 1.065 88 L HN 0.420 nan 8.230 nan 0.000 0.457 89 H N -0.285 118.678 119.070 -0.179 0.000 2.592 89 H HA -0.099 4.456 4.556 -0.001 0.000 0.323 89 H C 0.072 175.443 175.328 0.072 0.000 1.117 89 H CA 0.153 56.180 56.048 -0.035 0.000 1.120 89 H CB -1.082 28.708 29.762 0.047 0.000 1.561 89 H HN 0.485 nan 8.280 nan 0.000 0.409 90 A N 1.270 124.123 122.820 0.055 0.000 2.517 90 A HA 0.508 4.828 4.320 -0.001 0.000 0.297 90 A C -0.605 176.992 177.584 0.021 0.000 1.050 90 A CA -0.924 51.149 52.037 0.060 0.000 0.694 90 A CB 1.580 20.579 19.000 -0.001 0.000 1.277 90 A HN 0.278 nan 8.150 nan 0.000 0.400 91 K N 2.836 123.261 120.400 0.042 0.000 2.248 91 K HA 0.487 4.807 4.320 -0.001 0.000 0.281 91 K C -0.806 175.816 176.600 0.036 0.000 1.054 91 K CA -0.374 55.932 56.287 0.031 0.000 0.903 91 K CB 0.940 33.458 32.500 0.030 0.000 1.077 91 K HN 0.449 nan 8.250 nan 0.000 0.474 92 V N 5.072 125.009 119.914 0.038 0.000 2.434 92 V HA -0.047 4.072 4.120 -0.001 0.000 0.281 92 V C 1.445 177.573 176.094 0.057 0.000 1.005 92 V CA 0.773 63.107 62.300 0.057 0.000 1.089 92 V CB 0.440 32.304 31.823 0.069 0.000 0.978 92 V HN 1.051 nan 8.190 nan 0.000 0.474 93 T N 0.234 114.833 114.554 0.076 0.000 2.959 93 T HA 0.174 4.524 4.350 -0.001 0.000 0.254 93 T C 0.617 175.394 174.700 0.129 0.000 1.003 93 T CA 0.121 62.270 62.100 0.081 0.000 0.950 93 T CB 0.479 69.391 68.868 0.072 0.000 1.090 93 T HN 0.553 nan 8.240 nan 0.000 0.503 94 T N 1.635 116.288 114.554 0.164 0.000 2.906 94 T HA 0.700 5.049 4.350 -0.001 0.000 0.295 94 T C -2.099 172.792 174.700 0.318 0.000 1.061 94 T CA -0.573 61.670 62.100 0.239 0.000 1.000 94 T CB 2.213 71.197 68.868 0.193 0.000 1.103 94 T HN 0.263 nan 8.240 nan 0.000 0.486 95 F N 2.038 122.095 119.950 0.178 0.000 2.604 95 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 95 F C -2.286 173.643 175.800 0.215 0.000 1.136 95 F CA -1.154 56.943 58.000 0.161 0.000 0.989 95 F CB 1.069 40.139 39.000 0.117 0.000 1.258 95 F HN 0.482 nan 8.300 nan 0.000 0.451 96 I N 7.747 127.874 120.570 -0.738 0.000 2.500 96 I HA 0.399 4.569 4.170 -0.001 0.000 0.286 96 I C -2.664 173.034 176.117 -0.697 0.000 1.063 96 I CA -1.766 59.228 61.300 -0.510 0.000 1.062 96 I CB 2.530 40.473 38.000 -0.095 0.000 1.223 96 I HN 0.330 nan 8.210 nan 0.000 0.435 97 P HA 0.203 nan 4.420 nan 0.000 0.285 97 P C -0.348 176.939 177.300 -0.022 0.000 1.269 97 P CA -0.456 62.514 63.100 -0.217 0.000 0.844 97 P CB 1.930 33.625 31.700 -0.008 0.000 1.094 98 N N 0.592 119.297 118.700 0.008 0.000 2.135 98 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 98 N C 0.504 176.124 175.510 0.182 0.000 1.027 98 N CA 1.204 54.297 53.050 0.072 0.000 0.849 98 N CB 0.176 38.695 38.487 0.054 0.000 1.002 98 N HN 0.639 nan 8.380 nan 0.000 0.425 99 H N -3.007 116.051 119.070 -0.019 0.000 3.110 99 H HA 0.060 4.616 4.556 -0.001 0.000 0.277 99 H C 0.492 175.841 175.328 0.034 0.000 1.571 99 H CA -0.647 55.382 56.048 -0.030 0.000 1.206 99 H CB -0.620 29.043 29.762 -0.166 0.000 1.852 99 H HN 0.194 nan 8.280 nan 0.000 0.629 100 W N 0.711 121.989 121.300 -0.037 0.000 2.905 100 W HA 0.189 4.849 4.660 -0.001 0.000 0.251 100 W C -0.534 175.998 176.519 0.022 0.000 1.305 100 W CA -0.151 57.175 57.345 -0.033 0.000 1.465 100 W CB -1.107 28.346 29.460 -0.011 0.000 1.122 100 W HN 0.389 nan 8.180 nan 0.000 0.659 101 H N 0.266 119.010 119.070 -0.542 0.000 2.871 101 H HA 0.102 4.657 4.556 -0.001 0.000 0.355 101 H C 1.930 177.159 175.328 -0.166 0.000 1.092 101 H CA 0.230 55.997 56.048 -0.469 0.000 1.420 101 H CB 1.166 30.688 29.762 -0.401 0.000 1.400 101 H HN 0.052 nan 8.280 nan 0.000 0.604 102 G N 1.815 110.667 108.800 0.087 0.000 2.475 102 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.220 102 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.220 102 G C 1.097 176.044 174.900 0.078 0.000 1.125 102 G CA 1.092 46.246 45.100 0.090 0.000 0.755 102 G HN 0.861 nan 8.290 nan 0.000 0.565 103 D N -0.477 119.964 120.400 0.068 0.000 2.371 103 D HA 0.019 4.658 4.640 -0.001 0.000 0.234 103 D C 1.602 177.938 176.300 0.060 0.000 1.049 103 D CA 0.395 54.444 54.000 0.083 0.000 0.907 103 D CB -0.465 40.409 40.800 0.123 0.000 0.891 103 D HN 0.361 nan 8.370 nan 0.000 0.531 104 C N -0.187 119.136 119.300 0.038 0.000 2.485 104 C HA 0.274 4.734 4.460 -0.001 0.000 0.445 104 C C 1.943 177.092 174.990 0.264 0.000 1.404 104 C CA -0.277 58.792 59.018 0.085 0.000 2.577 104 C CB -0.024 27.632 27.740 -0.140 0.000 2.780 104 C HN 0.473 nan 8.230 nan 0.000 0.574 105 I N -0.369 120.323 120.570 0.203 0.000 3.936 105 I HA 0.420 4.589 4.170 -0.001 0.000 0.330 105 I C 1.573 177.757 176.117 0.111 0.000 1.509 105 I CA 0.575 62.009 61.300 0.222 0.000 1.126 105 I CB -0.555 37.595 38.000 0.249 0.000 1.115 105 I HN 0.165 nan 8.210 nan 0.000 0.424 106 G N 1.759 110.618 108.800 0.100 0.000 2.462 106 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.220 106 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.220 106 G C 1.271 176.192 174.900 0.035 0.000 1.121 106 G CA 0.910 46.052 45.100 0.070 0.000 0.758 106 G HN 0.584 nan 8.290 nan 0.000 0.559 107 G N -0.324 108.481 108.800 0.008 0.000 3.575 107 G HA2 0.301 4.260 3.960 -0.001 0.000 0.273 107 G HA3 0.301 4.260 3.960 -0.001 0.000 0.273 107 G C 1.156 176.015 174.900 -0.068 0.000 1.053 107 G CA -0.022 45.071 45.100 -0.012 0.000 0.803 107 G HN 0.282 nan 8.290 nan 0.000 0.528 108 L N 1.087 122.230 121.223 -0.132 0.000 2.217 108 L HA 0.225 4.565 4.340 -0.001 0.000 0.211 108 L C 2.471 179.263 176.870 -0.130 0.000 1.107 108 L CA 2.003 56.689 54.840 -0.257 0.000 0.783 108 L CB -0.517 41.438 42.059 -0.173 0.000 0.919 108 L HN 0.132 nan 8.230 nan 0.000 0.442 109 G N -1.111 107.666 108.800 -0.039 0.000 2.446 109 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.217 109 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.217 109 G C 1.581 176.478 174.900 -0.005 0.000 1.168 109 G CA 1.069 46.162 45.100 -0.013 0.000 0.771 109 G HN 0.562 nan 8.290 nan 0.000 0.551 110 Y N 1.131 121.378 120.300 -0.087 0.000 2.200 110 Y HA 0.070 4.620 4.550 -0.001 0.000 0.290 110 Y C 2.481 178.325 175.900 -0.094 0.000 1.137 110 Y CA 1.118 59.171 58.100 -0.078 0.000 1.163 110 Y CB -0.243 38.173 38.460 -0.074 0.000 0.988 110 Y HN 0.100 nan 8.280 nan 0.000 0.518 111 L N 0.228 121.288 121.223 -0.272 0.000 2.083 111 L HA -0.252 4.087 4.340 -0.001 0.000 0.209 111 L C 2.492 179.175 176.870 -0.312 0.000 1.083 111 L CA 1.622 56.238 54.840 -0.373 0.000 0.752 111 L CB -0.633 41.234 42.059 -0.320 0.000 0.899 111 L HN 0.342 nan 8.230 nan 0.000 0.433 112 Q N -0.084 119.582 119.800 -0.223 0.000 2.224 112 Q HA -0.184 4.155 4.340 -0.001 0.000 0.203 112 Q C 2.124 178.027 176.000 -0.162 0.000 0.970 112 Q CA 1.078 56.788 55.803 -0.155 0.000 0.865 112 Q CB 0.013 28.688 28.738 -0.105 0.000 0.922 112 Q HN 0.499 nan 8.270 nan 0.000 0.445 113 K N 0.427 120.704 120.400 -0.206 0.000 2.103 113 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 113 K C 1.842 178.306 176.600 -0.226 0.000 1.052 113 K CA 0.640 56.818 56.287 -0.181 0.000 0.945 113 K CB 0.147 32.557 32.500 -0.149 0.000 0.722 113 K HN -0.036 nan 8.250 nan 0.000 0.443 114 K N -0.368 119.810 120.400 -0.370 0.000 2.365 114 K HA -0.029 4.291 4.320 -0.001 0.000 0.199 114 K C 1.174 177.670 176.600 -0.174 0.000 1.045 114 K CA 1.017 57.115 56.287 -0.315 0.000 0.962 114 K CB 0.200 32.427 32.500 -0.455 0.000 0.759 114 K HN 0.442 nan 8.250 nan 0.000 0.469 115 G N 0.877 109.588 108.800 -0.149 0.000 2.131 115 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.223 115 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.223 115 G C 0.020 174.887 174.900 -0.054 0.000 0.990 115 G CA 0.048 45.097 45.100 -0.084 0.000 0.671 115 G HN 0.084 nan 8.290 nan 0.000 0.521 116 V N 1.859 121.731 119.914 -0.070 0.000 2.479 116 V HA 0.182 4.302 4.120 -0.001 0.000 0.281 116 V C 1.124 177.242 176.094 0.039 0.000 1.031 116 V CA 0.188 62.484 62.300 -0.006 0.000 1.038 116 V CB 1.300 33.112 31.823 -0.018 0.000 0.981 116 V HN 0.474 nan 8.190 nan 0.000 0.478 117 Q N 3.064 122.917 119.800 0.088 0.000 2.352 117 Q HA 0.348 4.687 4.340 -0.001 0.000 0.260 117 Q C 0.083 176.167 176.000 0.141 0.000 0.976 117 Q CA 0.027 55.885 55.803 0.092 0.000 0.881 117 Q CB 1.335 30.162 28.738 0.149 0.000 1.235 117 Q HN 0.949 nan 8.270 nan 0.000 0.419 118 S N 1.664 117.369 115.700 0.007 0.000 2.570 118 S HA 0.716 5.186 4.470 -0.001 0.000 0.286 118 S C -1.349 173.163 174.600 -0.147 0.000 1.099 118 S CA -0.784 57.485 58.200 0.115 0.000 0.913 118 S CB 1.009 64.405 63.200 0.328 0.000 1.085 118 S HN 0.462 nan 8.310 nan 0.000 0.480 119 Y N -0.157 120.265 120.300 0.202 0.000 2.457 119 Y HA 0.802 5.352 4.550 -0.000 0.000 0.343 119 Y C 0.121 176.139 175.900 0.198 0.000 0.994 119 Y CA -0.609 57.628 58.100 0.227 0.000 1.031 119 Y CB 2.310 40.871 38.460 0.168 0.000 1.246 119 Y HN 1.214 nan 8.280 nan 0.000 0.449 120 A N 2.004 125.065 122.820 0.402 0.000 2.610 120 A HA 0.470 4.790 4.320 -0.001 0.000 0.291 120 A C -1.437 176.104 177.584 -0.071 0.000 1.086 120 A CA -1.021 51.167 52.037 0.252 0.000 0.677 120 A CB 1.264 20.325 19.000 0.102 0.000 1.278 120 A HN 0.662 nan 8.150 nan 0.000 0.414 121 N N 0.427 118.833 118.700 -0.490 0.000 2.412 121 N HA -0.032 4.707 4.740 -0.001 0.000 0.258 121 N C 0.934 176.149 175.510 -0.491 0.000 1.236 121 N CA 0.501 52.939 53.050 -1.020 0.000 0.882 121 N CB 1.225 39.276 38.487 -0.727 0.000 1.066 121 N HN 0.724 nan 8.380 nan 0.000 0.465 122 Q N 4.091 123.621 119.800 -0.449 0.000 2.173 122 Q HA -0.173 4.167 4.340 -0.001 0.000 0.208 122 Q C 1.634 177.505 176.000 -0.216 0.000 0.989 122 Q CA 2.026 57.690 55.803 -0.231 0.000 0.872 122 Q CB -0.128 28.502 28.738 -0.179 0.000 0.909 122 Q HN 0.843 nan 8.270 nan 0.000 0.420 123 M N -1.218 118.203 119.600 -0.298 0.000 2.149 123 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 123 M C 1.922 178.132 176.300 -0.150 0.000 1.064 123 M CA 1.887 57.044 55.300 -0.239 0.000 1.102 123 M CB -0.301 32.101 32.600 -0.331 0.000 1.369 123 M HN 0.159 nan 8.290 nan 0.000 0.408 124 T N 0.849 115.329 114.554 -0.124 0.000 2.812 124 T HA -0.020 4.330 4.350 -0.001 0.000 0.264 124 T C 1.758 176.451 174.700 -0.013 0.000 1.042 124 T CA 1.041 63.142 62.100 0.001 0.000 1.140 124 T CB -0.210 68.679 68.868 0.036 0.000 0.870 124 T HN 0.303 nan 8.240 nan 0.000 0.445 125 I N 1.381 121.922 120.570 -0.049 0.000 2.208 125 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 125 I C 2.224 178.303 176.117 -0.064 0.000 1.097 125 I CA 1.318 62.594 61.300 -0.040 0.000 1.363 125 I CB -0.341 37.629 38.000 -0.050 0.000 1.051 125 I HN 0.170 nan 8.210 nan 0.000 0.413 126 D N 0.653 120.997 120.400 -0.094 0.000 2.117 126 D HA -0.100 4.539 4.640 -0.001 0.000 0.198 126 D C 2.362 178.571 176.300 -0.153 0.000 0.982 126 D CA 1.112 55.045 54.000 -0.110 0.000 0.828 126 D CB -0.226 40.506 40.800 -0.113 0.000 0.967 126 D HN 0.284 nan 8.370 nan 0.000 0.464 127 L N 0.622 121.723 121.223 -0.204 0.000 2.027 127 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 127 L C 2.539 179.215 176.870 -0.323 0.000 1.074 127 L CA 1.143 55.756 54.840 -0.378 0.000 0.745 127 L CB -0.511 41.172 42.059 -0.626 0.000 0.898 127 L HN -0.023 nan 8.230 nan 0.000 0.433 128 A N -0.094 122.638 122.820 -0.147 0.000 1.933 128 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 128 A C 2.399 179.946 177.584 -0.062 0.000 1.175 128 A CA 1.841 53.854 52.037 -0.041 0.000 0.628 128 A CB -0.406 18.625 19.000 0.052 0.000 0.814 128 A HN 0.298 nan 8.150 nan 0.000 0.444 129 K N -0.023 120.332 120.400 -0.076 0.000 1.985 129 K HA -0.206 4.114 4.320 -0.001 0.000 0.210 129 K C 2.059 178.611 176.600 -0.080 0.000 1.047 129 K CA 1.715 57.962 56.287 -0.067 0.000 0.932 129 K CB -0.215 32.245 32.500 -0.066 0.000 0.716 129 K HN 0.760 nan 8.250 nan 0.000 0.439 130 E N 0.312 120.445 120.200 -0.112 0.000 2.409 130 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 130 E C 0.821 177.350 176.600 -0.118 0.000 1.024 130 E CA 1.121 57.453 56.400 -0.112 0.000 0.861 130 E CB 0.100 29.721 29.700 -0.132 0.000 0.788 130 E HN 0.201 nan 8.360 nan 0.000 0.521 131 K N -0.127 120.194 120.400 -0.133 0.000 2.373 131 K HA 0.176 4.495 4.320 -0.001 0.000 0.202 131 K C 0.795 177.368 176.600 -0.045 0.000 1.025 131 K CA 0.313 56.535 56.287 -0.109 0.000 1.115 131 K CB 0.943 33.340 32.500 -0.172 0.000 0.858 131 K HN 0.265 nan 8.250 nan 0.000 0.525 132 G N 2.039 110.816 108.800 -0.038 0.000 2.203 132 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.263 132 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.263 132 G C 0.080 174.983 174.900 0.005 0.000 1.012 132 G CA 0.273 45.364 45.100 -0.015 0.000 0.749 132 G HN 0.169 nan 8.290 nan 0.000 0.512 133 L N -0.196 121.036 121.223 0.014 0.000 2.448 133 L HA 0.480 4.820 4.340 -0.001 0.000 0.258 133 L C -1.644 175.249 176.870 0.039 0.000 1.104 133 L CA -2.444 52.427 54.840 0.050 0.000 0.800 133 L CB 0.650 42.769 42.059 0.100 0.000 1.241 133 L HN -0.139 nan 8.230 nan 0.000 0.472 134 P HA 0.033 nan 4.420 nan 0.000 0.267 134 P C -1.170 176.156 177.300 0.043 0.000 1.205 134 P CA -0.034 63.086 63.100 0.033 0.000 0.765 134 P CB 0.509 32.227 31.700 0.031 0.000 0.828 135 V N 6.215 126.140 119.914 0.018 0.000 2.347 135 V HA 0.304 4.423 4.120 -0.001 0.000 0.280 135 V C -2.020 174.080 176.094 0.010 0.000 1.021 135 V CA -2.114 60.194 62.300 0.014 0.000 0.847 135 V CB 1.076 32.889 31.823 -0.016 0.000 0.990 135 V HN 0.495 nan 8.190 nan 0.000 0.444 136 P HA 0.138 nan 4.420 nan 0.000 0.268 136 P C 0.698 177.956 177.300 -0.070 0.000 1.208 136 P CA 0.012 63.142 63.100 0.049 0.000 0.777 136 P CB 1.062 32.831 31.700 0.114 0.000 0.875 137 E N 0.459 120.544 120.200 -0.192 0.000 2.005 137 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 137 E C 0.257 176.581 176.600 -0.459 0.000 0.987 137 E CA 0.956 57.106 56.400 -0.416 0.000 0.814 137 E CB -0.209 29.078 29.700 -0.689 0.000 0.772 137 E HN 0.597 nan 8.360 nan 0.000 0.453 138 H N -0.189 118.797 119.070 -0.141 0.000 2.527 138 H HA 0.445 5.001 4.556 -0.001 0.000 0.321 138 H C -0.025 175.355 175.328 0.086 0.000 1.087 138 H CA -0.274 55.752 56.048 -0.038 0.000 1.337 138 H CB 1.259 30.984 29.762 -0.061 0.000 1.440 138 H HN 0.136 nan 8.280 nan 0.000 0.490 139 G N 3.145 112.056 108.800 0.186 0.000 2.470 139 G HA2 0.454 4.413 3.960 -0.001 0.000 0.320 139 G HA3 0.454 4.413 3.960 -0.001 0.000 0.320 139 G C -0.800 174.215 174.900 0.190 0.000 1.245 139 G CA -0.664 44.514 45.100 0.130 0.000 0.935 139 G HN 0.519 nan 8.290 nan 0.000 0.476 140 F N 0.799 120.795 119.950 0.076 0.000 2.507 140 F HA 0.742 5.268 4.527 -0.001 0.000 0.327 140 F C 1.012 176.828 175.800 0.027 0.000 1.068 140 F CA -0.573 57.462 58.000 0.059 0.000 0.965 140 F CB 2.111 41.149 39.000 0.063 0.000 1.192 140 F HN 0.434 nan 8.300 nan 0.000 0.476 141 T N -2.971 111.675 114.554 0.154 0.000 2.999 141 T HA 0.139 4.489 4.350 -0.001 0.000 0.247 141 T C 0.602 175.422 174.700 0.200 0.000 1.012 141 T CA 0.987 63.097 62.100 0.017 0.000 1.048 141 T CB -0.117 68.769 68.868 0.029 0.000 1.020 141 T HN 0.678 nan 8.240 nan 0.000 0.478 142 D N 2.101 122.717 120.400 0.360 0.000 3.154 142 D HA 0.266 4.905 4.640 -0.001 0.000 0.278 142 D C 0.509 177.088 176.300 0.465 0.000 1.460 142 D CA 0.935 55.155 54.000 0.366 0.000 1.114 142 D CB 1.108 42.047 40.800 0.232 0.000 1.151 142 D HN 0.521 nan 8.370 nan 0.000 0.376 143 S N -0.589 115.286 115.700 0.292 0.000 2.579 143 S HA 0.675 5.145 4.470 -0.001 0.000 0.272 143 S C -1.543 172.892 174.600 -0.275 0.000 1.141 143 S CA -0.832 57.347 58.200 -0.036 0.000 0.843 143 S CB 1.991 65.176 63.200 -0.025 0.000 1.122 143 S HN 0.310 nan 8.310 nan 0.000 0.468 144 L N 0.512 121.350 121.223 -0.641 0.000 2.556 144 L HA 0.802 5.142 4.340 -0.001 0.000 0.257 144 L C -1.416 175.148 176.870 -0.509 0.000 0.955 144 L CA 0.103 54.623 54.840 -0.534 0.000 0.850 144 L CB 2.106 43.744 42.059 -0.701 0.000 1.398 144 L HN 0.879 nan 8.230 nan 0.000 0.412 145 T N 3.178 117.528 114.554 -0.341 0.000 2.809 145 T HA 0.654 5.004 4.350 -0.001 0.000 0.284 145 T C -0.957 173.566 174.700 -0.294 0.000 0.992 145 T CA -0.335 61.597 62.100 -0.280 0.000 0.957 145 T CB 1.429 70.200 68.868 -0.162 0.000 0.942 145 T HN 0.417 nan 8.240 nan 0.000 0.439 146 V N 2.998 122.712 119.914 -0.333 0.000 2.481 146 V HA 0.523 4.642 4.120 -0.001 0.000 0.286 146 V C 0.504 176.468 176.094 -0.216 0.000 1.042 146 V CA -0.696 61.375 62.300 -0.382 0.000 0.928 146 V CB 1.832 33.338 31.823 -0.529 0.000 0.986 146 V HN 0.877 nan 8.190 nan 0.000 0.462 147 S N 4.949 120.547 115.700 -0.169 0.000 2.415 147 S HA 0.325 4.795 4.470 -0.001 0.000 0.313 147 S C -0.399 174.161 174.600 -0.068 0.000 1.067 147 S CA -0.608 57.534 58.200 -0.097 0.000 1.099 147 S CB 0.138 63.295 63.200 -0.071 0.000 0.991 147 S HN 0.577 nan 8.310 nan 0.000 0.491 148 L N 5.804 126.994 121.223 -0.055 0.000 2.415 148 L HA 0.316 4.656 4.340 -0.001 0.000 0.269 148 L C 0.572 177.433 176.870 -0.016 0.000 1.244 148 L CA 0.643 55.469 54.840 -0.024 0.000 1.113 148 L CB -1.105 40.943 42.059 -0.019 0.000 1.352 148 L HN 0.888 nan 8.230 nan 0.000 0.433 149 D N 3.054 123.449 120.400 -0.009 0.000 2.733 149 D HA -0.209 4.430 4.640 -0.001 0.000 0.232 149 D C 1.101 177.394 176.300 -0.012 0.000 1.161 149 D CA 1.629 55.626 54.000 -0.004 0.000 0.653 149 D CB -0.903 39.902 40.800 0.008 0.000 1.052 149 D HN 1.023 nan 8.370 nan 0.000 0.424 150 G N -1.127 107.660 108.800 -0.021 0.000 2.796 150 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.198 150 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.198 150 G C 0.424 175.306 174.900 -0.031 0.000 1.062 150 G CA 0.047 45.133 45.100 -0.023 0.000 0.752 150 G HN 0.546 nan 8.290 nan 0.000 0.487 151 M N 4.472 124.051 119.600 -0.035 0.000 2.188 151 M HA 0.451 4.930 4.480 -0.001 0.000 0.354 151 M C -2.210 174.057 176.300 -0.056 0.000 1.342 151 M CA -1.769 53.505 55.300 -0.044 0.000 1.117 151 M CB 1.158 33.732 32.600 -0.043 0.000 1.670 151 M HN 0.130 nan 8.290 nan 0.000 0.466 152 P HA 0.210 nan 4.420 nan 0.000 0.287 152 P C -1.581 175.673 177.300 -0.076 0.000 1.281 152 P CA -0.099 62.962 63.100 -0.065 0.000 0.781 152 P CB 0.448 32.125 31.700 -0.038 0.000 0.903 153 L N 3.925 125.092 121.223 -0.093 0.000 2.324 153 L HA 0.370 4.709 4.340 -0.001 0.000 0.274 153 L C 0.628 177.436 176.870 -0.104 0.000 1.012 153 L CA -0.485 54.304 54.840 -0.085 0.000 0.859 153 L CB 1.065 43.068 42.059 -0.094 0.000 1.224 153 L HN 0.219 nan 8.230 nan 0.000 0.429 154 Q N 2.770 122.559 119.800 -0.019 0.000 2.322 154 Q HA 0.358 4.698 4.340 -0.001 0.000 0.256 154 Q C -0.790 175.082 176.000 -0.212 0.000 0.960 154 Q CA -0.541 55.207 55.803 -0.091 0.000 0.934 154 Q CB 1.831 30.691 28.738 0.202 0.000 1.200 154 Q HN 0.611 nan 8.270 nan 0.000 0.435 155 C N 2.887 121.886 119.300 -0.502 0.000 2.405 155 C HA 0.576 5.035 4.460 -0.001 0.000 0.365 155 C C -0.544 174.050 174.990 -0.661 0.000 1.233 155 C CA -0.623 58.134 59.018 -0.436 0.000 2.230 155 C CB -0.522 26.855 27.740 -0.604 0.000 2.443 155 C HN 0.682 nan 8.230 nan 0.000 0.556 156 Y N 0.375 120.784 120.300 0.182 0.000 2.396 156 Y HA 0.394 4.944 4.550 -0.001 0.000 0.332 156 Y C -0.529 175.601 175.900 0.383 0.000 1.034 156 Y CA -0.693 57.572 58.100 0.276 0.000 1.057 156 Y CB 0.926 39.543 38.460 0.262 0.000 1.220 156 Y HN 0.679 nan 8.280 nan 0.000 0.440 157 Y N 4.615 125.179 120.300 0.441 0.000 2.417 157 Y HA 0.503 5.053 4.550 -0.001 0.000 0.336 157 Y C -0.535 175.486 175.900 0.202 0.000 0.961 157 Y CA -1.227 57.033 58.100 0.266 0.000 1.215 157 Y CB 0.589 39.155 38.460 0.176 0.000 1.120 157 Y HN 0.728 nan 8.280 nan 0.000 0.499 158 L N 5.806 126.827 121.223 -0.338 0.000 2.728 158 L HA 0.526 4.866 4.340 -0.001 0.000 0.238 158 L C 0.716 177.313 176.870 -0.455 0.000 1.143 158 L CA 0.309 54.969 54.840 -0.300 0.000 0.937 158 L CB -0.170 41.842 42.059 -0.079 0.000 1.225 158 L HN 0.912 nan 8.230 nan 0.000 0.507 159 G N -0.768 107.482 108.800 -0.916 0.000 2.357 159 G HA2 0.114 4.074 3.960 -0.001 0.000 0.643 159 G HA3 0.114 4.074 3.960 -0.001 0.000 0.643 159 G C -0.291 174.445 174.900 -0.274 0.000 1.358 159 G CA -0.698 44.081 45.100 -0.535 0.000 0.986 159 G HN 0.134 nan 8.290 nan 0.000 0.620 160 G N -0.688 108.076 108.800 -0.060 0.000 2.544 160 G HA2 0.666 4.625 3.960 -0.001 0.000 0.242 160 G HA3 0.666 4.625 3.960 -0.001 0.000 0.242 160 G C 0.864 175.663 174.900 -0.168 0.000 1.247 160 G CA 0.970 46.050 45.100 -0.034 0.000 0.840 160 G HN 1.885 nan 8.290 nan 0.000 0.578 161 G N -0.281 108.308 108.800 -0.351 0.000 3.517 161 G HA2 0.169 4.129 3.960 -0.001 0.000 0.173 161 G HA3 0.169 4.129 3.960 -0.001 0.000 0.173 161 G C 0.941 175.101 174.900 -1.234 0.000 1.340 161 G CA 0.732 45.352 45.100 -0.800 0.000 1.228 161 G HN 0.721 nan 8.290 nan 0.000 0.745 162 H N 1.005 119.149 119.070 -1.544 0.000 2.389 162 H HA 0.518 5.074 4.556 -0.001 0.000 0.299 162 H C 0.860 175.780 175.328 -0.681 0.000 1.081 162 H CA 1.842 57.105 56.048 -1.308 0.000 1.345 162 H CB -0.032 29.203 29.762 -0.878 0.000 1.393 162 H HN 0.555 nan 8.280 nan 0.000 0.520 163 A N -1.044 121.368 122.820 -0.679 0.000 2.454 163 A HA 0.396 4.716 4.320 -0.001 0.000 0.302 163 A C 1.383 178.822 177.584 -0.242 0.000 1.079 163 A CA -0.106 51.640 52.037 -0.484 0.000 0.731 163 A CB 0.641 19.268 19.000 -0.621 0.000 1.299 163 A HN 0.453 nan 8.150 nan 0.000 0.413 164 T N -1.068 113.439 114.554 -0.078 0.000 2.720 164 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 164 T C 0.905 175.643 174.700 0.063 0.000 1.037 164 T CA 2.022 64.124 62.100 0.004 0.000 1.144 164 T CB -0.473 68.418 68.868 0.039 0.000 0.864 164 T HN 0.739 nan 8.240 nan 0.000 0.444 165 D N 2.414 122.841 120.400 0.045 0.000 2.340 165 D HA -0.053 4.587 4.640 -0.001 0.000 0.220 165 D C 0.454 176.798 176.300 0.074 0.000 1.039 165 D CA -0.380 53.620 54.000 -0.000 0.000 0.866 165 D CB -1.192 39.614 40.800 0.010 0.000 0.913 165 D HN 0.781 nan 8.370 nan 0.000 0.523 166 N N 1.310 120.047 118.700 0.062 0.000 2.356 166 N HA 0.057 4.796 4.740 -0.001 0.000 0.252 166 N C 0.561 176.196 175.510 0.207 0.000 1.241 166 N CA -0.086 52.995 53.050 0.052 0.000 0.861 166 N CB 0.923 39.296 38.487 -0.190 0.000 1.075 166 N HN 0.311 nan 8.380 nan 0.000 0.461 167 I N -1.952 118.730 120.570 0.187 0.000 3.436 167 I HA 0.736 4.905 4.170 -0.001 0.000 0.300 167 I C -0.516 175.684 176.117 0.138 0.000 1.131 167 I CA -1.358 60.100 61.300 0.263 0.000 1.001 167 I CB 1.825 40.045 38.000 0.367 0.000 1.305 167 I HN 0.418 nan 8.210 nan 0.000 0.494 168 V N -0.100 119.925 119.914 0.185 0.000 2.925 168 V HA 0.734 4.854 4.120 -0.001 0.000 0.311 168 V C -0.933 175.263 176.094 0.170 0.000 1.104 168 V CA -0.694 61.662 62.300 0.093 0.000 0.954 168 V CB 1.478 33.328 31.823 0.045 0.000 1.022 168 V HN 0.625 nan 8.190 nan 0.000 0.427 169 V N 4.480 124.477 119.914 0.138 0.000 2.378 169 V HA 0.423 4.542 4.120 -0.001 0.000 0.288 169 V C -0.612 175.617 176.094 0.224 0.000 1.016 169 V CA -0.311 62.097 62.300 0.180 0.000 0.840 169 V CB 1.560 33.490 31.823 0.179 0.000 0.994 169 V HN 1.036 nan 8.190 nan 0.000 0.431 170 W N 6.999 128.316 121.300 0.029 0.000 2.433 170 W HA 0.594 5.253 4.660 -0.002 0.000 0.315 170 W C -1.483 175.073 176.519 0.062 0.000 1.087 170 W CA -1.005 56.333 57.345 -0.011 0.000 1.205 170 W CB 1.666 31.162 29.460 0.060 0.000 1.288 170 W HN 0.432 nan 8.180 nan 0.000 0.504 171 L N 9.715 130.611 121.223 -0.545 0.000 2.417 171 L HA 0.203 4.542 4.340 -0.001 0.000 0.258 171 L C -1.011 175.301 176.870 -0.930 0.000 1.088 171 L CA -1.707 52.807 54.840 -0.543 0.000 0.975 171 L CB 0.677 42.537 42.059 -0.331 0.000 1.341 171 L HN 0.261 nan 8.230 nan 0.000 0.431 172 P HA -0.266 nan 4.420 nan 0.000 0.217 172 P C 1.431 178.562 177.300 -0.281 0.000 1.158 172 P CA 2.018 64.828 63.100 -0.483 0.000 0.887 172 P CB -0.048 31.653 31.700 0.001 0.000 0.792 173 T N -2.934 111.493 114.554 -0.211 0.000 2.962 173 T HA -0.077 4.272 4.350 -0.001 0.000 0.270 173 T C 1.349 175.962 174.700 -0.145 0.000 1.088 173 T CA 0.995 63.017 62.100 -0.130 0.000 1.127 173 T CB -0.468 68.344 68.868 -0.093 0.000 0.883 173 T HN 0.149 nan 8.240 nan 0.000 0.493 174 E N 0.675 120.740 120.200 -0.226 0.000 2.562 174 E HA 0.190 4.539 4.350 -0.001 0.000 0.214 174 E C 0.124 176.590 176.600 -0.225 0.000 0.979 174 E CA -0.259 56.034 56.400 -0.180 0.000 1.002 174 E CB -0.042 29.567 29.700 -0.152 0.000 1.048 174 E HN 0.389 nan 8.360 nan 0.000 0.488 175 N N 1.040 119.496 118.700 -0.406 0.000 2.727 175 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 175 N C -0.671 174.645 175.510 -0.324 0.000 1.048 175 N CA 0.815 53.613 53.050 -0.420 0.000 0.714 175 N CB -1.236 37.234 38.487 -0.029 0.000 0.959 175 N HN 0.326 nan 8.380 nan 0.000 0.544 176 I N 0.589 120.864 120.570 -0.491 0.000 2.509 176 I HA 0.373 4.543 4.170 -0.001 0.000 0.293 176 I C -0.050 176.058 176.117 -0.015 0.000 1.020 176 I CA -0.905 60.336 61.300 -0.098 0.000 1.088 176 I CB 2.014 39.984 38.000 -0.049 0.000 1.267 176 I HN -0.092 nan 8.210 nan 0.000 0.430 177 L N 6.808 128.184 121.223 0.255 0.000 2.325 177 L HA 0.494 4.833 4.340 -0.001 0.000 0.281 177 L C -1.264 175.746 176.870 0.233 0.000 1.004 177 L CA -0.280 54.729 54.840 0.281 0.000 0.823 177 L CB 1.340 43.528 42.059 0.216 0.000 1.236 177 L HN 0.437 nan 8.230 nan 0.000 0.415 178 F N 4.961 124.924 119.950 0.022 0.000 2.309 178 F HA 0.509 5.036 4.527 -0.001 0.000 0.366 178 F C 1.120 176.926 175.800 0.010 0.000 1.104 178 F CA -1.179 56.822 58.000 0.001 0.000 1.179 178 F CB 0.801 39.789 39.000 -0.021 0.000 1.437 178 F HN 0.595 nan 8.300 nan 0.000 0.528 179 G N 3.024 111.761 108.800 -0.105 0.000 2.559 179 G HA2 0.284 4.244 3.960 -0.001 0.000 0.216 179 G HA3 0.284 4.244 3.960 -0.001 0.000 0.216 179 G C 0.920 175.596 174.900 -0.374 0.000 1.126 179 G CA 0.480 45.470 45.100 -0.184 0.000 0.778 179 G HN 1.298 nan 8.290 nan 0.000 0.543 180 G N -0.615 107.720 108.800 -0.776 0.000 2.741 180 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.222 180 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.222 180 G C 0.893 175.620 174.900 -0.289 0.000 1.364 180 G CA 0.118 44.788 45.100 -0.718 0.000 0.866 180 G HN 0.612 nan 8.290 nan 0.000 0.555 181 S N 0.184 115.754 115.700 -0.217 0.000 2.584 181 S HA -0.111 4.358 4.470 -0.001 0.000 0.240 181 S C 2.313 176.822 174.600 -0.152 0.000 0.975 181 S CA 1.988 60.063 58.200 -0.208 0.000 0.949 181 S CB -0.386 62.561 63.200 -0.422 0.000 0.761 181 S HN 0.861 nan 8.310 nan 0.000 0.536 182 M N -0.055 119.478 119.600 -0.111 0.000 2.562 182 M HA 0.209 4.689 4.480 -0.001 0.000 0.257 182 M C -0.003 176.537 176.300 0.400 0.000 1.099 182 M CA 1.088 56.398 55.300 0.016 0.000 1.099 182 M CB -0.241 32.268 32.600 -0.151 0.000 1.427 182 M HN 0.049 nan 8.290 nan 0.000 0.489 183 L N 2.134 123.475 121.223 0.197 0.000 2.317 183 L HA 0.578 4.918 4.340 -0.001 0.000 0.281 183 L C -0.241 176.736 176.870 0.177 0.000 1.024 183 L CA -0.941 54.013 54.840 0.190 0.000 0.810 183 L CB 1.290 43.417 42.059 0.114 0.000 1.240 183 L HN 0.064 nan 8.230 nan 0.000 0.427 184 K N 2.014 122.516 120.400 0.169 0.000 2.156 184 K HA 0.347 4.667 4.320 -0.001 0.000 0.250 184 K C -0.852 175.863 176.600 0.191 0.000 0.955 184 K CA -0.735 55.650 56.287 0.163 0.000 0.855 184 K CB 2.096 34.659 32.500 0.105 0.000 1.101 184 K HN 0.612 nan 8.250 nan 0.000 0.434 185 D N 0.431 120.930 120.400 0.165 0.000 2.348 185 D HA 0.072 4.711 4.640 -0.001 0.000 0.249 185 D C 0.377 176.728 176.300 0.085 0.000 1.110 185 D CA -0.411 53.658 54.000 0.116 0.000 0.967 185 D CB 0.697 41.541 40.800 0.072 0.000 1.139 185 D HN 0.219 nan 8.370 nan 0.000 0.466 186 N N 0.231 118.890 118.700 -0.069 0.000 2.417 186 N HA -0.171 4.569 4.740 -0.001 0.000 0.187 186 N C 1.206 176.512 175.510 -0.340 0.000 1.027 186 N CA 1.064 53.900 53.050 -0.357 0.000 0.891 186 N CB -0.073 38.270 38.487 -0.240 0.000 0.956 186 N HN 0.555 nan 8.380 nan 0.000 0.442 187 Q N -0.336 119.399 119.800 -0.109 0.000 2.356 187 Q HA 0.300 4.639 4.340 -0.001 0.000 0.205 187 Q C 0.308 176.332 176.000 0.040 0.000 0.901 187 Q CA -0.233 55.541 55.803 -0.048 0.000 0.938 187 Q CB 0.536 29.257 28.738 -0.028 0.000 1.081 187 Q HN 0.211 nan 8.270 nan 0.000 0.517 188 A N 0.986 123.882 122.820 0.127 0.000 2.445 188 A HA 0.218 4.538 4.320 -0.001 0.000 0.242 188 A C 0.988 178.696 177.584 0.206 0.000 1.075 188 A CA 0.517 52.654 52.037 0.167 0.000 0.777 188 A CB 0.269 19.375 19.000 0.177 0.000 1.013 188 A HN 0.323 nan 8.150 nan 0.000 0.493 189 T N -2.154 112.455 114.554 0.092 0.000 2.993 189 T HA 0.261 4.611 4.350 -0.001 0.000 0.260 189 T C 0.578 175.281 174.700 0.005 0.000 0.939 189 T CA 0.622 62.756 62.100 0.057 0.000 0.886 189 T CB -0.557 68.340 68.868 0.049 0.000 1.209 189 T HN 1.217 nan 8.240 nan 0.000 0.518 190 S N 0.381 116.082 115.700 0.002 0.000 2.578 190 S HA 0.632 5.102 4.470 -0.001 0.000 0.301 190 S C 0.947 175.518 174.600 -0.050 0.000 1.091 190 S CA -0.972 57.222 58.200 -0.010 0.000 1.032 190 S CB 1.635 64.843 63.200 0.012 0.000 1.064 190 S HN 0.244 nan 8.310 nan 0.000 0.508 191 I N 1.812 122.333 120.570 -0.081 0.000 2.493 191 I HA 0.143 4.313 4.170 -0.001 0.000 0.254 191 I C 1.197 177.298 176.117 -0.027 0.000 1.160 191 I CA 1.638 62.830 61.300 -0.179 0.000 1.445 191 I CB -0.787 37.004 38.000 -0.349 0.000 1.086 191 I HN 1.198 nan 8.210 nan 0.000 0.433 192 G N 0.836 109.637 108.800 0.001 0.000 2.632 192 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.224 192 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.224 192 G C -0.279 174.655 174.900 0.056 0.000 1.341 192 G CA 0.020 45.150 45.100 0.051 0.000 0.880 192 G HN 0.595 nan 8.290 nan 0.000 0.566 193 N N 0.661 119.407 118.700 0.078 0.000 2.417 193 N HA 0.289 5.029 4.740 -0.001 0.000 0.272 193 N C 1.208 176.714 175.510 -0.006 0.000 1.304 193 N CA 0.731 53.801 53.050 0.033 0.000 0.906 193 N CB -0.177 38.317 38.487 0.012 0.000 1.135 193 N HN 1.064 nan 8.380 nan 0.000 0.483 194 I N 0.244 120.792 120.570 -0.036 0.000 3.816 194 I HA 0.298 4.467 4.170 -0.001 0.000 0.334 194 I C 0.832 176.923 176.117 -0.043 0.000 1.551 194 I CA -0.502 60.761 61.300 -0.061 0.000 1.153 194 I CB 0.259 38.206 38.000 -0.087 0.000 1.197 194 I HN 0.210 nan 8.210 nan 0.000 0.439 195 S N 1.718 117.399 115.700 -0.033 0.000 2.399 195 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 195 S C 0.544 175.185 174.600 0.069 0.000 1.022 195 S CA 1.852 60.069 58.200 0.027 0.000 0.983 195 S CB -0.226 62.998 63.200 0.040 0.000 0.803 195 S HN 0.688 nan 8.310 nan 0.000 0.480 196 D N 0.014 120.438 120.400 0.040 0.000 2.650 196 D HA 0.450 5.090 4.640 -0.001 0.000 0.265 196 D C -0.257 175.991 176.300 -0.087 0.000 1.339 196 D CA -0.076 53.977 54.000 0.088 0.000 0.816 196 D CB 0.753 41.748 40.800 0.324 0.000 1.091 196 D HN 0.279 nan 8.370 nan 0.000 0.483 197 A N 0.557 123.289 122.820 -0.147 0.000 2.264 197 A HA 0.491 4.811 4.320 -0.001 0.000 0.304 197 A C -0.319 177.218 177.584 -0.078 0.000 1.100 197 A CA -0.500 51.407 52.037 -0.217 0.000 0.839 197 A CB 0.781 19.662 19.000 -0.200 0.000 1.121 197 A HN 0.069 nan 8.150 nan 0.000 0.496 198 D N 2.019 122.374 120.400 -0.075 0.000 2.460 198 D HA 0.290 4.929 4.640 -0.001 0.000 0.268 198 D C 0.983 177.346 176.300 0.104 0.000 1.153 198 D CA -0.331 53.678 54.000 0.014 0.000 0.929 198 D CB 0.769 41.568 40.800 -0.002 0.000 1.015 198 D HN 0.081 nan 8.370 nan 0.000 0.502 199 V N 2.394 122.401 119.914 0.155 0.000 2.324 199 V HA -0.301 3.819 4.120 -0.001 0.000 0.250 199 V C 2.604 178.830 176.094 0.220 0.000 1.060 199 V CA 2.657 65.103 62.300 0.244 0.000 1.042 199 V CB -0.831 31.112 31.823 0.199 0.000 0.650 199 V HN 0.654 nan 8.190 nan 0.000 0.450 200 T N -1.416 113.230 114.554 0.154 0.000 2.904 200 T HA -0.021 4.329 4.350 -0.001 0.000 0.267 200 T C 1.780 176.549 174.700 0.115 0.000 1.059 200 T CA 1.250 63.423 62.100 0.120 0.000 1.137 200 T CB -0.308 68.612 68.868 0.087 0.000 0.879 200 T HN 0.491 nan 8.240 nan 0.000 0.467 201 A N -0.011 122.878 122.820 0.114 0.000 2.132 201 A HA 0.199 4.518 4.320 -0.001 0.000 0.213 201 A C 1.944 179.617 177.584 0.147 0.000 1.154 201 A CA 0.224 52.316 52.037 0.092 0.000 0.753 201 A CB -1.019 18.009 19.000 0.047 0.000 0.826 201 A HN 0.600 nan 8.150 nan 0.000 0.469 202 W N 1.931 123.225 121.300 -0.010 0.000 2.318 202 W HA -0.106 4.554 4.660 -0.001 0.000 0.313 202 W C -1.499 175.011 176.519 -0.015 0.000 1.221 202 W CA 2.210 59.545 57.345 -0.016 0.000 1.266 202 W CB -1.598 27.849 29.460 -0.021 0.000 1.150 202 W HN 0.278 nan 8.180 nan 0.000 0.496 203 P HA -0.100 nan 4.420 nan 0.000 0.225 203 P C 1.329 178.681 177.300 0.087 0.000 1.156 203 P CA 2.161 65.321 63.100 0.100 0.000 0.787 203 P CB -0.098 31.623 31.700 0.035 0.000 0.802 204 K N -1.158 119.295 120.400 0.087 0.000 2.076 204 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 204 K C 1.980 178.601 176.600 0.036 0.000 1.051 204 K CA 1.358 57.672 56.287 0.045 0.000 0.949 204 K CB -0.726 31.792 32.500 0.031 0.000 0.726 204 K HN 0.021 nan 8.250 nan 0.000 0.443 205 T N 1.937 116.524 114.554 0.055 0.000 2.746 205 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 205 T C 1.760 176.498 174.700 0.063 0.000 1.039 205 T CA 1.015 63.130 62.100 0.024 0.000 1.142 205 T CB -0.147 68.718 68.868 -0.005 0.000 0.866 205 T HN 0.088 nan 8.240 nan 0.000 0.444 206 L N 0.756 122.056 121.223 0.129 0.000 2.131 206 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 206 L C 2.461 179.368 176.870 0.061 0.000 1.092 206 L CA 0.972 55.884 54.840 0.120 0.000 0.759 206 L CB -0.484 41.660 42.059 0.141 0.000 0.903 206 L HN 0.152 nan 8.230 nan 0.000 0.435 207 D N 0.372 120.795 120.400 0.038 0.000 2.117 207 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 207 D C 2.198 178.488 176.300 -0.017 0.000 0.982 207 D CA 1.172 55.176 54.000 0.007 0.000 0.828 207 D CB 0.051 40.850 40.800 -0.001 0.000 0.967 207 D HN 0.273 nan 8.370 nan 0.000 0.464 208 K N 0.298 120.685 120.400 -0.023 0.000 2.057 208 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 208 K C 2.195 178.752 176.600 -0.071 0.000 1.049 208 K CA 0.621 56.870 56.287 -0.064 0.000 0.931 208 K CB -0.067 32.393 32.500 -0.068 0.000 0.714 208 K HN -0.005 nan 8.250 nan 0.000 0.440 209 V N 1.798 121.723 119.914 0.019 0.000 2.343 209 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 209 V C 2.347 178.511 176.094 0.116 0.000 1.051 209 V CA 1.765 64.148 62.300 0.137 0.000 1.036 209 V CB -0.391 31.522 31.823 0.150 0.000 0.654 209 V HN 0.311 nan 8.190 nan 0.000 0.451 210 K N 0.480 120.906 120.400 0.043 0.000 2.057 210 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 210 K C 2.079 178.642 176.600 -0.062 0.000 1.050 210 K CA 1.480 57.778 56.287 0.018 0.000 0.935 210 K CB -0.359 32.151 32.500 0.016 0.000 0.715 210 K HN 0.418 nan 8.250 nan 0.000 0.439 211 A N 0.607 123.364 122.820 -0.105 0.000 2.119 211 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 211 A C 1.887 179.295 177.584 -0.293 0.000 1.153 211 A CA 1.291 53.233 52.037 -0.158 0.000 0.692 211 A CB -0.230 18.693 19.000 -0.129 0.000 0.799 211 A HN 0.321 nan 8.150 nan 0.000 0.458 212 K N -1.670 118.455 120.400 -0.457 0.000 2.284 212 K HA 0.143 4.463 4.320 -0.001 0.000 0.198 212 K C -0.801 175.033 176.600 -1.278 0.000 1.048 212 K CA 0.371 56.106 56.287 -0.920 0.000 0.987 212 K CB 0.168 31.922 32.500 -1.243 0.000 0.800 212 K HN 0.365 nan 8.250 nan 0.000 0.486 213 F N 1.298 120.993 119.950 -0.425 0.000 2.531 213 F HA 0.320 4.847 4.527 -0.000 0.000 0.333 213 F C -2.000 173.630 175.800 -0.284 0.000 1.292 213 F CA -1.950 55.709 58.000 -0.567 0.000 1.184 213 F CB 1.622 40.136 39.000 -0.810 0.000 1.426 213 F HN -0.041 nan 8.300 nan 0.000 0.559 214 P HA -0.022 nan 4.420 nan 0.000 0.240 214 P C 1.018 178.343 177.300 0.042 0.000 1.190 214 P CA 0.635 63.724 63.100 -0.018 0.000 0.781 214 P CB 0.347 32.020 31.700 -0.046 0.000 0.931 215 S N -0.863 114.884 115.700 0.079 0.000 2.650 215 S HA 0.313 4.783 4.470 -0.001 0.000 0.219 215 S C 1.169 175.949 174.600 0.300 0.000 0.960 215 S CA -0.338 57.969 58.200 0.178 0.000 0.925 215 S CB -0.853 62.485 63.200 0.231 0.000 0.775 215 S HN 0.180 nan 8.310 nan 0.000 0.525 216 A N 2.340 125.347 122.820 0.312 0.000 2.515 216 A HA 0.311 4.631 4.320 -0.001 0.000 0.263 216 A C 1.410 179.105 177.584 0.184 0.000 1.096 216 A CA -0.287 51.986 52.037 0.393 0.000 0.769 216 A CB -0.085 19.129 19.000 0.356 0.000 1.040 216 A HN 0.610 nan 8.150 nan 0.000 0.505 217 R N 2.458 123.020 120.500 0.103 0.000 2.056 217 R HA -0.015 4.324 4.340 -0.001 0.000 0.227 217 R C -0.487 175.696 176.300 -0.195 0.000 1.149 217 R CA 1.174 57.188 56.100 -0.142 0.000 0.937 217 R CB -0.122 30.026 30.300 -0.253 0.000 0.835 217 R HN 0.665 nan 8.270 nan 0.000 0.430 218 Y N -0.635 119.733 120.300 0.114 0.000 2.509 218 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 218 Y C -0.746 175.246 175.900 0.152 0.000 1.038 218 Y CA -1.086 57.093 58.100 0.131 0.000 1.089 218 Y CB 2.414 40.896 38.460 0.037 0.000 1.241 218 Y HN -0.230 nan 8.280 nan 0.000 0.468 219 V N 3.294 123.425 119.914 0.361 0.000 2.488 219 V HA 0.379 4.498 4.120 -0.001 0.000 0.293 219 V C -1.029 175.226 176.094 0.269 0.000 1.027 219 V CA -0.899 61.559 62.300 0.264 0.000 0.862 219 V CB 1.507 33.453 31.823 0.206 0.000 1.008 219 V HN 0.526 nan 8.190 nan 0.000 0.428 220 V N 7.697 127.765 119.914 0.257 0.000 2.370 220 V HA 0.486 4.606 4.120 -0.001 0.000 0.279 220 V C -1.953 174.308 176.094 0.279 0.000 1.029 220 V CA -1.600 60.871 62.300 0.285 0.000 0.870 220 V CB 1.769 33.734 31.823 0.238 0.000 0.984 220 V HN 0.672 nan 8.190 nan 0.000 0.451 221 P HA 0.264 nan 4.420 nan 0.000 0.281 221 P C 0.890 178.238 177.300 0.081 0.000 1.281 221 P CA -0.273 62.895 63.100 0.114 0.000 0.811 221 P CB 1.581 33.358 31.700 0.128 0.000 1.154 222 G N -0.548 108.229 108.800 -0.038 0.000 2.422 222 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.218 222 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.218 222 G C 0.415 175.055 174.900 -0.432 0.000 1.146 222 G CA 0.724 45.695 45.100 -0.215 0.000 0.769 222 G HN 0.626 nan 8.290 nan 0.000 0.547 223 H N -0.939 118.162 119.070 0.052 0.000 2.877 223 H HA 0.507 5.063 4.556 -0.001 0.000 0.347 223 H C 0.407 175.769 175.328 0.057 0.000 1.042 223 H CA -0.163 55.915 56.048 0.049 0.000 1.276 223 H CB 1.559 31.343 29.762 0.036 0.000 1.681 223 H HN 0.551 nan 8.280 nan 0.000 0.521 224 G N 2.506 111.393 108.800 0.145 0.000 2.462 224 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.685 224 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.685 224 G C -1.262 173.687 174.900 0.081 0.000 1.295 224 G CA -1.123 44.038 45.100 0.102 0.000 0.941 224 G HN 0.514 nan 8.290 nan 0.000 0.554 225 D N 0.547 120.970 120.400 0.040 0.000 2.458 225 D HA 0.466 5.105 4.640 -0.001 0.000 0.243 225 D C 0.987 177.296 176.300 0.015 0.000 1.146 225 D CA 0.621 54.612 54.000 -0.013 0.000 0.877 225 D CB 0.165 40.908 40.800 -0.095 0.000 1.176 225 D HN 0.595 nan 8.370 nan 0.000 0.461 226 Y N 0.782 121.093 120.300 0.017 0.000 2.258 226 Y HA 0.575 5.125 4.550 -0.001 0.000 0.345 226 Y C 1.002 176.944 175.900 0.070 0.000 1.303 226 Y CA -0.522 57.603 58.100 0.042 0.000 1.537 226 Y CB 0.466 38.927 38.460 0.002 0.000 1.383 226 Y HN 0.376 nan 8.280 nan 0.000 0.606 227 G N -0.949 108.011 108.800 0.267 0.000 2.704 227 G HA2 0.473 4.433 3.960 -0.001 0.000 0.118 227 G HA3 0.473 4.433 3.960 -0.001 0.000 0.118 227 G C -0.557 174.517 174.900 0.291 0.000 1.197 227 G CA -0.323 44.884 45.100 0.179 0.000 1.152 227 G HN 1.099 nan 8.290 nan 0.000 0.571 228 G N -1.401 107.501 108.800 0.169 0.000 3.217 228 G HA2 0.502 4.462 3.960 -0.001 0.000 0.213 228 G HA3 0.502 4.462 3.960 -0.001 0.000 0.213 228 G C 1.221 176.198 174.900 0.130 0.000 1.294 228 G CA 1.355 46.542 45.100 0.146 0.000 0.987 228 G HN 1.319 nan 8.290 nan 0.000 0.584 229 T N -0.935 113.681 114.554 0.104 0.000 3.051 229 T HA -0.071 4.278 4.350 -0.001 0.000 0.269 229 T C 1.762 176.512 174.700 0.083 0.000 1.127 229 T CA 1.706 63.864 62.100 0.097 0.000 1.107 229 T CB -0.110 68.807 68.868 0.081 0.000 0.898 229 T HN 0.591 nan 8.240 nan 0.000 0.517 230 E N 2.361 122.604 120.200 0.072 0.000 2.265 230 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 230 E C 2.019 178.677 176.600 0.095 0.000 0.996 230 E CA 0.736 57.175 56.400 0.066 0.000 0.832 230 E CB -0.818 28.905 29.700 0.038 0.000 0.756 230 E HN 0.573 nan 8.360 nan 0.000 0.491 231 L N 0.355 121.642 121.223 0.106 0.000 2.131 231 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 231 L C 2.739 179.694 176.870 0.141 0.000 1.092 231 L CA 1.027 55.952 54.840 0.141 0.000 0.759 231 L CB -0.654 41.487 42.059 0.137 0.000 0.903 231 L HN 0.057 nan 8.230 nan 0.000 0.435 232 I N 0.061 120.698 120.570 0.111 0.000 2.142 232 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 232 I C 2.716 178.873 176.117 0.066 0.000 1.078 232 I CA 1.314 62.670 61.300 0.092 0.000 1.343 232 I CB -0.250 37.801 38.000 0.085 0.000 1.046 232 I HN 0.223 nan 8.210 nan 0.000 0.405 233 E N 0.711 120.951 120.200 0.067 0.000 2.072 233 E HA -0.302 4.048 4.350 -0.001 0.000 0.191 233 E C 2.110 178.738 176.600 0.046 0.000 0.985 233 E CA 1.742 58.170 56.400 0.046 0.000 0.801 233 E CB -0.317 29.411 29.700 0.048 0.000 0.750 233 E HN 0.544 nan 8.360 nan 0.000 0.452 234 H N -0.709 118.356 119.070 -0.009 0.000 2.353 234 H HA -0.038 4.517 4.556 -0.001 0.000 0.300 234 H C 1.769 177.068 175.328 -0.049 0.000 1.090 234 H CA 2.438 58.473 56.048 -0.021 0.000 1.327 234 H CB -0.404 29.353 29.762 -0.008 0.000 1.383 234 H HN 0.161 nan 8.280 nan 0.000 0.508 235 T N 0.317 114.772 114.554 -0.164 0.000 2.821 235 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 235 T C 1.911 176.418 174.700 -0.321 0.000 1.046 235 T CA 1.420 63.360 62.100 -0.266 0.000 1.139 235 T CB -0.134 68.696 68.868 -0.062 0.000 0.871 235 T HN 0.353 nan 8.240 nan 0.000 0.454 236 K N 0.852 121.141 120.400 -0.185 0.000 2.097 236 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 236 K C 2.400 178.886 176.600 -0.189 0.000 1.049 236 K CA 1.243 57.426 56.287 -0.173 0.000 0.933 236 K CB -0.048 32.411 32.500 -0.068 0.000 0.717 236 K HN 0.367 nan 8.250 nan 0.000 0.442 237 Q N 0.374 120.070 119.800 -0.173 0.000 2.084 237 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 237 Q C 2.146 178.026 176.000 -0.200 0.000 0.978 237 Q CA 1.662 57.377 55.803 -0.148 0.000 0.844 237 Q CB -0.067 28.614 28.738 -0.096 0.000 0.898 237 Q HN 0.370 nan 8.270 nan 0.000 0.426 238 I N -0.193 120.180 120.570 -0.327 0.000 2.142 238 I HA -0.282 3.888 4.170 -0.001 0.000 0.240 238 I C 2.184 178.145 176.117 -0.261 0.000 1.078 238 I CA 0.960 62.076 61.300 -0.307 0.000 1.343 238 I CB -0.324 37.431 38.000 -0.409 0.000 1.046 238 I HN 0.063 nan 8.210 nan 0.000 0.405 239 V N 1.065 120.740 119.914 -0.398 0.000 2.255 239 V HA -0.327 3.793 4.120 -0.001 0.000 0.247 239 V C 1.972 177.991 176.094 -0.125 0.000 1.051 239 V CA 2.496 64.563 62.300 -0.388 0.000 1.018 239 V CB -1.065 30.351 31.823 -0.679 0.000 0.641 239 V HN 0.467 nan 8.190 nan 0.000 0.445 240 N N -0.368 118.258 118.700 -0.124 0.000 2.205 240 N HA -0.250 4.489 4.740 -0.001 0.000 0.186 240 N C 1.992 177.485 175.510 -0.030 0.000 1.015 240 N CA 1.097 54.116 53.050 -0.051 0.000 0.862 240 N CB -0.145 38.308 38.487 -0.057 0.000 0.986 240 N HN 0.428 nan 8.380 nan 0.000 0.429 241 Q N 0.227 120.001 119.800 -0.043 0.000 2.172 241 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 241 Q C 1.646 177.636 176.000 -0.016 0.000 0.964 241 Q CA 1.204 56.986 55.803 -0.034 0.000 0.855 241 Q CB -0.177 28.537 28.738 -0.041 0.000 0.918 241 Q HN 0.558 nan 8.270 nan 0.000 0.444 242 Y N 0.722 120.963 120.300 -0.098 0.000 2.145 242 Y HA -0.181 4.369 4.550 -0.001 0.000 0.286 242 Y C 2.076 177.949 175.900 -0.046 0.000 1.145 242 Y CA 1.747 59.803 58.100 -0.073 0.000 1.148 242 Y CB -0.299 38.106 38.460 -0.091 0.000 0.981 242 Y HN 0.040 nan 8.280 nan 0.000 0.507 243 I N 0.437 121.048 120.570 0.067 0.000 2.208 243 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 243 I C 2.537 178.596 176.117 -0.097 0.000 1.097 243 I CA 1.990 63.291 61.300 0.002 0.000 1.363 243 I CB -0.502 37.535 38.000 0.062 0.000 1.051 243 I HN 0.359 nan 8.210 nan 0.000 0.413 244 E N 0.999 121.153 120.200 -0.077 0.000 2.051 244 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 244 E C 2.237 178.766 176.600 -0.118 0.000 0.991 244 E CA 1.843 58.196 56.400 -0.078 0.000 0.799 244 E CB -0.026 29.641 29.700 -0.055 0.000 0.748 244 E HN 0.505 nan 8.360 nan 0.000 0.449 245 S N -0.655 114.945 115.700 -0.168 0.000 2.474 245 S HA -0.109 4.361 4.470 -0.001 0.000 0.235 245 S C 1.776 176.234 174.600 -0.236 0.000 0.997 245 S CA 1.387 59.474 58.200 -0.189 0.000 0.949 245 S CB -0.337 62.752 63.200 -0.187 0.000 0.766 245 S HN 0.376 nan 8.310 nan 0.000 0.517 246 T N -2.613 111.752 114.554 -0.314 0.000 3.132 246 T HA 0.430 4.779 4.350 -0.001 0.000 0.274 246 T C 1.180 175.793 174.700 -0.146 0.000 1.011 246 T CA 0.062 62.004 62.100 -0.263 0.000 0.899 246 T CB 0.328 68.958 68.868 -0.397 0.000 1.089 246 T HN 0.252 nan 8.240 nan 0.000 0.543 247 S N 1.098 116.729 115.700 -0.115 0.000 2.438 247 S HA 0.328 4.798 4.470 -0.001 0.000 0.220 247 S C 1.549 176.118 174.600 -0.051 0.000 1.045 247 S CA 0.407 58.568 58.200 -0.065 0.000 0.940 247 S CB -0.380 62.790 63.200 -0.051 0.000 0.863 247 S HN 0.949 nan 8.310 nan 0.000 0.539 248 K N 3.800 124.167 120.400 -0.055 0.000 2.606 248 K HA 0.129 4.449 4.320 -0.001 0.000 0.279 248 K C -1.543 175.035 176.600 -0.037 0.000 0.961 248 K CA -0.260 56.002 56.287 -0.043 0.000 1.002 248 K CB -1.927 nan 32.500 nan 0.000 0.871 248 K HN 0.394 nan 8.250 nan 0.000 0.508 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 249 P CB 0.000 31.690 31.700 -0.017 0.000 0.726