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 3byy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDNV DATA SEQUENCE WWPGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.088 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.257 63.200 0.095 0.000 0.593 3 Q N 2.111 121.986 119.800 0.125 0.000 2.332 3 Q HA 0.408 4.750 4.340 0.004 0.000 0.263 3 Q C -2.095 174.006 176.000 0.168 0.000 0.979 3 Q CA -1.500 54.377 55.803 0.124 0.000 0.885 3 Q CB 0.437 29.241 28.738 0.110 0.000 1.218 3 Q HN 0.566 nan 8.270 nan 0.000 0.405 4 P HA 0.027 nan 4.420 nan 0.000 0.267 4 P C -0.933 176.487 177.300 0.201 0.000 1.205 4 P CA -0.029 63.146 63.100 0.126 0.000 0.765 4 P CB 0.596 32.346 31.700 0.083 0.000 0.828 5 D N 4.041 124.443 120.400 0.002 0.000 2.390 5 D HA 0.095 4.738 4.640 0.004 0.000 0.236 5 D C -1.856 174.183 176.300 -0.435 0.000 1.189 5 D CA -0.419 53.404 54.000 -0.295 0.000 0.887 5 D CB -0.426 40.186 40.800 -0.313 0.000 1.198 5 D HN 0.320 nan 8.370 nan 0.000 0.444 6 P HA 0.174 nan 4.420 nan 0.000 0.280 6 P C -0.675 176.323 177.300 -0.502 0.000 1.244 6 P CA -0.290 62.289 63.100 -0.867 0.000 0.784 6 P CB 0.575 31.251 31.700 -1.707 0.000 0.913 7 M N 4.434 123.877 119.600 -0.261 0.000 2.274 7 M HA 0.273 4.755 4.480 0.004 0.000 0.344 7 M C -1.386 174.832 176.300 -0.137 0.000 1.161 7 M CA -1.921 53.283 55.300 -0.160 0.000 1.126 7 M CB 0.456 33.008 32.600 -0.080 0.000 1.522 7 M HN 0.154 nan 8.290 nan 0.000 0.461 8 P HA -0.242 nan 4.420 nan 0.000 0.217 8 P C 0.622 177.919 177.300 -0.004 0.000 1.151 8 P CA 1.492 64.568 63.100 -0.040 0.000 0.849 8 P CB -0.253 31.440 31.700 -0.013 0.000 0.787 9 D N -1.360 119.041 120.400 0.002 0.000 2.350 9 D HA -0.147 4.496 4.640 0.004 0.000 0.216 9 D C 0.708 177.038 176.300 0.050 0.000 0.968 9 D CA 0.806 54.825 54.000 0.032 0.000 0.894 9 D CB -0.613 40.204 40.800 0.029 0.000 0.909 9 D HN 0.210 nan 8.370 nan 0.000 0.520 10 D N 0.452 120.869 120.400 0.028 0.000 2.355 10 D HA 0.111 4.753 4.640 0.004 0.000 0.218 10 D C 0.602 176.958 176.300 0.093 0.000 1.004 10 D CA 0.156 54.203 54.000 0.078 0.000 0.880 10 D CB 0.903 41.770 40.800 0.112 0.000 0.911 10 D HN 0.320 nan 8.370 nan 0.000 0.528 11 L N 0.889 122.149 121.223 0.062 0.000 2.307 11 L HA 0.284 4.627 4.340 0.004 0.000 0.284 11 L C 0.310 177.285 176.870 0.175 0.000 1.023 11 L CA -0.691 54.196 54.840 0.079 0.000 0.810 11 L CB 1.666 43.754 42.059 0.049 0.000 1.231 11 L HN -0.100 nan 8.230 nan 0.000 0.423 12 H N 3.107 122.277 119.070 0.167 0.000 2.897 12 H HA 0.137 4.695 4.556 0.004 0.000 0.347 12 H C -0.519 174.887 175.328 0.131 0.000 1.068 12 H CA -0.390 55.744 56.048 0.142 0.000 1.426 12 H CB 0.713 30.561 29.762 0.144 0.000 1.410 12 H HN 0.257 nan 8.280 nan 0.000 0.597 13 K N 1.667 122.214 120.400 0.244 0.000 2.244 13 K HA 0.086 4.408 4.320 0.004 0.000 0.260 13 K C 0.820 177.524 176.600 0.173 0.000 0.951 13 K CA -0.429 55.966 56.287 0.179 0.000 0.826 13 K CB 1.911 34.495 32.500 0.140 0.000 1.108 13 K HN 0.724 nan 8.250 nan 0.000 0.433 14 S N 0.597 116.398 115.700 0.168 0.000 2.442 14 S HA -0.179 4.293 4.470 0.004 0.000 0.236 14 S C 1.692 176.399 174.600 0.179 0.000 1.007 14 S CA 1.527 59.840 58.200 0.187 0.000 0.965 14 S CB -0.262 63.043 63.200 0.175 0.000 0.773 14 S HN 0.611 nan 8.310 nan 0.000 0.504 15 S N 1.711 117.488 115.700 0.127 0.000 2.447 15 S HA -0.025 4.448 4.470 0.004 0.000 0.233 15 S C 1.476 176.125 174.600 0.081 0.000 1.006 15 S CA 0.849 59.102 58.200 0.088 0.000 0.957 15 S CB -0.523 62.717 63.200 0.067 0.000 0.773 15 S HN 0.717 nan 8.310 nan 0.000 0.507 16 E N -0.102 120.164 120.200 0.110 0.000 2.479 16 E HA 0.245 4.597 4.350 0.004 0.000 0.193 16 E C -0.461 176.214 176.600 0.126 0.000 1.049 16 E CA -0.283 56.173 56.400 0.094 0.000 0.870 16 E CB 0.182 29.938 29.700 0.093 0.000 0.944 16 E HN 0.640 nan 8.360 nan 0.000 0.492 17 F N 1.205 121.152 119.950 -0.005 0.000 2.427 17 F HA 0.183 4.712 4.527 0.004 0.000 0.346 17 F C 0.778 176.565 175.800 -0.021 0.000 1.120 17 F CA -0.396 57.590 58.000 -0.022 0.000 1.033 17 F CB 1.311 40.284 39.000 -0.045 0.000 1.126 17 F HN -0.218 nan 8.300 nan 0.000 0.462 18 T N 1.488 115.580 114.554 -0.770 0.000 3.040 18 T HA 0.382 4.735 4.350 0.004 0.000 0.266 18 T C 0.905 175.160 174.700 -0.741 0.000 1.005 18 T CA 0.149 61.907 62.100 -0.569 0.000 0.906 18 T CB -0.156 68.553 68.868 -0.265 0.000 1.082 18 T HN 0.676 nan 8.240 nan 0.000 0.531 19 G N 1.271 109.209 108.800 -1.438 0.000 2.504 19 G HA2 0.452 4.414 3.960 0.004 0.000 0.257 19 G HA3 0.452 4.414 3.960 0.004 0.000 0.257 19 G C -0.606 173.968 174.900 -0.544 0.000 1.451 19 G CA -0.494 44.120 45.100 -0.811 0.000 1.059 19 G HN 0.263 nan 8.290 nan 0.000 0.550 20 T N 1.112 115.590 114.554 -0.126 0.000 2.762 20 T HA 0.170 4.522 4.350 0.004 0.000 0.303 20 T C 1.235 175.929 174.700 -0.010 0.000 0.977 20 T CA -0.268 61.721 62.100 -0.186 0.000 0.961 20 T CB 1.218 69.873 68.868 -0.356 0.000 0.944 20 T HN 0.371 nan 8.240 nan 0.000 0.481 21 M N 3.487 123.111 119.600 0.041 0.000 2.358 21 M HA 0.083 4.566 4.480 0.004 0.000 0.264 21 M C 2.202 178.390 176.300 -0.186 0.000 1.064 21 M CA 1.321 56.602 55.300 -0.032 0.000 1.093 21 M CB -0.699 31.934 32.600 0.056 0.000 1.401 21 M HN 0.705 nan 8.290 nan 0.000 0.440 22 G N 0.150 108.779 108.800 -0.285 0.000 2.532 22 G HA2 -0.279 3.683 3.960 0.004 0.000 0.222 22 G HA3 -0.279 3.683 3.960 0.004 0.000 0.222 22 G C 1.363 176.244 174.900 -0.032 0.000 1.102 22 G CA 1.181 46.180 45.100 -0.168 0.000 0.742 22 G HN 0.513 nan 8.290 nan 0.000 0.577 23 N N -0.323 118.339 118.700 -0.063 0.000 2.354 23 N HA -0.005 4.737 4.740 0.004 0.000 0.179 23 N C 1.961 177.536 175.510 0.108 0.000 1.021 23 N CA 1.062 54.171 53.050 0.097 0.000 0.887 23 N CB -0.171 38.455 38.487 0.231 0.000 0.974 23 N HN 0.401 nan 8.380 nan 0.000 0.437 24 M N 1.245 120.667 119.600 -0.297 0.000 2.191 24 M HA 0.040 4.522 4.480 0.004 0.000 0.262 24 M C 1.903 178.050 176.300 -0.255 0.000 1.083 24 M CA 1.445 56.429 55.300 -0.526 0.000 1.154 24 M CB -0.207 31.624 32.600 -1.281 0.000 1.344 24 M HN -0.155 nan 8.290 nan 0.000 0.431 25 K N -0.956 119.327 120.400 -0.195 0.000 2.077 25 K HA -0.307 4.015 4.320 0.004 0.000 0.213 25 K C 2.125 178.843 176.600 0.196 0.000 1.051 25 K CA 2.388 58.764 56.287 0.149 0.000 0.929 25 K CB -0.743 31.880 32.500 0.206 0.000 0.715 25 K HN 0.519 nan 8.250 nan 0.000 0.451 26 Y N 1.280 121.599 120.300 0.032 0.000 2.193 26 Y HA -0.209 4.343 4.550 0.003 0.000 0.285 26 Y C 1.656 177.433 175.900 -0.205 0.000 1.166 26 Y CA 1.703 59.779 58.100 -0.041 0.000 1.181 26 Y CB -0.171 38.262 38.460 -0.045 0.000 0.976 26 Y HN 0.073 nan 8.280 nan 0.000 0.520 27 L N -1.425 119.694 121.223 -0.175 0.000 2.465 27 L HA -0.157 4.186 4.340 0.004 0.000 0.224 27 L C 0.913 177.590 176.870 -0.322 0.000 1.145 27 L CA 1.093 55.739 54.840 -0.323 0.000 0.834 27 L CB -0.313 41.648 42.059 -0.164 0.000 0.944 27 L HN 0.300 nan 8.230 nan 0.000 0.451 28 Y N -2.841 117.559 120.300 0.166 0.000 2.476 28 Y HA 0.149 4.701 4.550 0.004 0.000 0.261 28 Y C 0.445 176.502 175.900 0.262 0.000 1.077 28 Y CA -0.879 57.395 58.100 0.290 0.000 1.240 28 Y CB 0.680 39.358 38.460 0.364 0.000 1.317 28 Y HN -0.075 nan 8.280 nan 0.000 0.540 29 D N 1.630 122.209 120.400 0.299 0.000 2.441 29 D HA 0.093 4.736 4.640 0.004 0.000 0.221 29 D C -0.357 176.069 176.300 0.210 0.000 1.156 29 D CA 0.141 54.286 54.000 0.242 0.000 0.896 29 D CB -0.032 40.888 40.800 0.201 0.000 1.028 29 D HN 0.162 nan 8.370 nan 0.000 0.509 30 D N 2.791 123.348 120.400 0.261 0.000 2.704 30 D HA -0.308 4.334 4.640 0.004 0.000 0.232 30 D C -1.381 175.047 176.300 0.214 0.000 1.183 30 D CA 1.084 55.245 54.000 0.269 0.000 0.647 30 D CB -1.298 39.617 40.800 0.191 0.000 1.013 30 D HN 0.630 nan 8.370 nan 0.000 0.415 31 H N 0.690 119.843 119.070 0.139 0.000 3.018 31 H HA 0.564 5.122 4.556 0.003 0.000 0.334 31 H C -1.204 174.155 175.328 0.052 0.000 0.983 31 H CA -0.550 55.450 56.048 -0.080 0.000 1.363 31 H CB 0.571 30.187 29.762 -0.242 0.000 1.668 31 H HN 0.173 nan 8.280 nan 0.000 0.513 32 Y N 1.361 121.387 120.300 -0.456 0.000 2.638 32 Y HA 0.448 5.000 4.550 0.003 0.000 0.334 32 Y C -2.234 173.385 175.900 -0.468 0.000 1.182 32 Y CA -1.385 56.413 58.100 -0.504 0.000 1.102 32 Y CB 0.036 38.172 38.460 -0.539 0.000 1.343 32 Y HN 0.322 nan 8.280 nan 0.000 0.463 33 V N 2.426 122.133 119.914 -0.345 0.000 2.465 33 V HA 0.660 4.782 4.120 0.004 0.000 0.279 33 V C -0.246 175.721 176.094 -0.212 0.000 1.045 33 V CA -0.079 62.075 62.300 -0.244 0.000 0.938 33 V CB 1.302 32.952 31.823 -0.288 0.000 0.986 33 V HN 0.782 nan 8.190 nan 0.000 0.467 34 S N 3.309 118.981 115.700 -0.047 0.000 2.571 34 S HA 0.870 5.342 4.470 0.004 0.000 0.284 34 S C -0.698 173.934 174.600 0.053 0.000 1.128 34 S CA 0.068 58.281 58.200 0.022 0.000 0.970 34 S CB 1.437 64.758 63.200 0.202 0.000 1.039 34 S HN 1.206 nan 8.310 nan 0.000 0.485 35 A N 3.041 125.883 122.820 0.036 0.000 2.572 35 A HA 0.848 5.170 4.320 0.004 0.000 0.295 35 A C -0.811 176.800 177.584 0.046 0.000 1.072 35 A CA -0.659 51.395 52.037 0.029 0.000 0.691 35 A CB 1.942 20.932 19.000 -0.017 0.000 1.291 35 A HN 0.614 nan 8.150 nan 0.000 0.404 36 T N 1.250 115.830 114.554 0.044 0.000 2.841 36 T HA 0.560 4.912 4.350 0.004 0.000 0.285 36 T C -0.323 174.346 174.700 -0.051 0.000 0.991 36 T CA -0.306 61.828 62.100 0.057 0.000 0.966 36 T CB 0.915 69.828 68.868 0.075 0.000 0.962 36 T HN 0.851 nan 8.240 nan 0.000 0.438 37 K N 1.593 121.914 120.400 -0.132 0.000 3.353 37 K HA -0.112 4.210 4.320 0.004 0.000 0.272 37 K C -0.337 176.206 176.600 -0.094 0.000 1.071 37 K CA 0.159 56.261 56.287 -0.309 0.000 0.789 37 K CB -1.542 30.646 32.500 -0.520 0.000 1.325 37 K HN 0.526 nan 8.250 nan 0.000 0.464 38 V N -2.321 117.598 119.914 0.008 0.000 3.046 38 V HA 0.792 4.915 4.120 0.004 0.000 0.316 38 V C -0.316 175.908 176.094 0.217 0.000 1.104 38 V CA -0.866 61.499 62.300 0.109 0.000 1.006 38 V CB 2.149 34.063 31.823 0.152 0.000 1.058 38 V HN 0.283 nan 8.190 nan 0.000 0.440 39 K N 1.108 121.650 120.400 0.237 0.000 2.464 39 K HA 0.607 4.929 4.320 0.004 0.000 0.253 39 K C -0.177 176.407 176.600 -0.025 0.000 0.933 39 K CA -0.212 56.179 56.287 0.174 0.000 0.801 39 K CB 2.318 34.860 32.500 0.071 0.000 1.271 39 K HN 1.202 nan 8.250 nan 0.000 0.430 40 S N 1.103 116.615 115.700 -0.313 0.000 2.579 40 S HA 0.113 4.586 4.470 0.004 0.000 0.275 40 S C 0.923 175.326 174.600 -0.329 0.000 1.345 40 S CA -0.239 57.500 58.200 -0.769 0.000 1.031 40 S CB 1.169 63.900 63.200 -0.781 0.000 0.892 40 S HN 0.547 nan 8.310 nan 0.000 0.529 41 V N -2.540 117.202 119.914 -0.287 0.000 3.604 41 V HA 0.460 4.582 4.120 0.004 0.000 0.277 41 V C 0.076 176.106 176.094 -0.106 0.000 1.399 41 V CA 0.343 62.561 62.300 -0.137 0.000 1.034 41 V CB -0.425 31.349 31.823 -0.082 0.000 0.824 41 V HN 0.842 nan 8.190 nan 0.000 0.439 42 D N -0.045 120.276 120.400 -0.131 0.000 2.865 42 D HA 0.475 5.117 4.640 0.004 0.000 0.343 42 D C -1.616 174.634 176.300 -0.084 0.000 1.372 42 D CA -0.244 53.712 54.000 -0.074 0.000 0.862 42 D CB 1.945 42.727 40.800 -0.031 0.000 1.425 42 D HN 0.450 nan 8.370 nan 0.000 0.501 43 K N -0.615 119.764 120.400 -0.034 0.000 2.578 43 K HA 0.340 4.662 4.320 0.004 0.000 0.287 43 K C -0.541 176.097 176.600 0.063 0.000 1.010 43 K CA -0.803 55.465 56.287 -0.032 0.000 0.889 43 K CB 1.421 33.873 32.500 -0.081 0.000 1.514 43 K HN 0.437 nan 8.250 nan 0.000 0.424 44 F N 0.865 120.709 119.950 -0.178 0.000 2.403 44 F HA 0.355 4.884 4.527 0.004 0.000 0.263 44 F C -0.155 175.548 175.800 -0.162 0.000 1.020 44 F CA -0.569 57.326 58.000 -0.175 0.000 1.091 44 F CB 0.439 39.263 39.000 -0.294 0.000 1.141 44 F HN 0.293 nan 8.300 nan 0.000 0.633 45 L N 0.301 121.094 121.223 -0.716 0.000 2.416 45 L HA 0.442 4.785 4.340 0.004 0.000 0.263 45 L C 1.486 178.120 176.870 -0.394 0.000 1.065 45 L CA -0.302 54.155 54.840 -0.638 0.000 0.798 45 L CB 0.974 42.559 42.059 -0.791 0.000 1.267 45 L HN 0.286 nan 8.230 nan 0.000 0.467 46 A N -0.566 122.126 122.820 -0.214 0.000 2.067 46 A HA -0.150 4.172 4.320 0.004 0.000 0.219 46 A C 1.640 179.173 177.584 -0.085 0.000 1.158 46 A CA 1.253 53.227 52.037 -0.106 0.000 0.661 46 A CB -0.822 18.157 19.000 -0.035 0.000 0.801 46 A HN 0.878 nan 8.150 nan 0.000 0.452 47 H N -0.671 118.338 119.070 -0.103 0.000 2.529 47 H HA 0.244 4.802 4.556 0.004 0.000 0.277 47 H C -0.806 174.491 175.328 -0.052 0.000 1.004 47 H CA 0.350 56.362 56.048 -0.061 0.000 1.167 47 H CB -0.310 29.419 29.762 -0.055 0.000 1.445 47 H HN 0.577 nan 8.280 nan 0.000 0.554 48 D N 0.504 120.639 120.400 -0.442 0.000 2.490 48 D HA 0.520 5.162 4.640 0.004 0.000 0.232 48 D C -0.750 175.451 176.300 -0.166 0.000 1.053 48 D CA -0.851 52.962 54.000 -0.312 0.000 0.914 48 D CB 1.987 42.504 40.800 -0.472 0.000 1.431 48 D HN 0.122 nan 8.370 nan 0.000 0.483 49 L N 0.357 121.526 121.223 -0.090 0.000 2.370 49 L HA 0.574 4.917 4.340 0.004 0.000 0.266 49 L C -0.651 176.167 176.870 -0.087 0.000 1.002 49 L CA -1.096 53.688 54.840 -0.094 0.000 0.818 49 L CB 1.997 44.046 42.059 -0.016 0.000 1.325 49 L HN 0.412 nan 8.230 nan 0.000 0.418 50 I N 1.548 122.007 120.570 -0.185 0.000 2.433 50 I HA 0.409 4.582 4.170 0.004 0.000 0.292 50 I C -1.205 174.760 176.117 -0.254 0.000 1.001 50 I CA -0.490 60.760 61.300 -0.084 0.000 1.119 50 I CB 1.749 39.752 38.000 0.006 0.000 1.289 50 I HN 0.368 nan 8.210 nan 0.000 0.438 51 Y N 3.621 123.918 120.300 -0.005 0.000 2.485 51 Y HA 0.371 4.923 4.550 0.004 0.000 0.345 51 Y C 0.168 176.075 175.900 0.012 0.000 0.998 51 Y CA -0.980 57.119 58.100 -0.001 0.000 1.059 51 Y CB 1.429 39.880 38.460 -0.013 0.000 1.234 51 Y HN 0.410 nan 8.280 nan 0.000 0.461 52 N N 3.576 122.368 118.700 0.154 0.000 2.482 52 N HA 0.323 5.065 4.740 0.004 0.000 0.242 52 N C -1.199 174.393 175.510 0.136 0.000 1.100 52 N CA 0.258 53.375 53.050 0.111 0.000 0.946 52 N CB 0.081 38.605 38.487 0.063 0.000 1.227 52 N HN 0.519 nan 8.380 nan 0.000 0.508 53 I N 0.602 121.268 120.570 0.159 0.000 2.499 53 I HA 0.199 4.371 4.170 0.004 0.000 0.288 53 I C -0.079 176.172 176.117 0.223 0.000 1.048 53 I CA -0.531 60.870 61.300 0.168 0.000 1.062 53 I CB 1.890 39.983 38.000 0.155 0.000 1.238 53 I HN 0.082 nan 8.210 nan 0.000 0.426 54 S N 3.500 119.260 115.700 0.101 0.000 2.489 54 S HA 0.184 4.656 4.470 0.004 0.000 0.291 54 S C -0.485 173.982 174.600 -0.221 0.000 1.151 54 S CA -0.477 57.694 58.200 -0.047 0.000 1.082 54 S CB 1.157 64.323 63.200 -0.055 0.000 1.019 54 S HN 0.559 nan 8.310 nan 0.000 0.492 55 D N 2.251 122.198 120.400 -0.754 0.000 2.502 55 D HA 0.013 4.655 4.640 0.004 0.000 0.249 55 D C 0.727 176.836 176.300 -0.318 0.000 1.188 55 D CA 0.398 53.908 54.000 -0.818 0.000 0.890 55 D CB 0.605 40.799 40.800 -1.009 0.000 1.140 55 D HN 0.232 nan 8.370 nan 0.000 0.505 56 K N 3.613 123.898 120.400 -0.191 0.000 2.166 56 K HA -0.003 4.319 4.320 0.004 0.000 0.201 56 K C 1.660 178.209 176.600 -0.085 0.000 1.052 56 K CA 0.660 56.885 56.287 -0.102 0.000 0.969 56 K CB -0.059 32.411 32.500 -0.050 0.000 0.761 56 K HN 0.285 nan 8.250 nan 0.000 0.459 57 K N 0.708 121.050 120.400 -0.095 0.000 1.965 57 K HA -0.039 4.283 4.320 0.004 0.000 0.220 57 K C 1.550 178.123 176.600 -0.045 0.000 1.046 57 K CA 1.203 57.456 56.287 -0.058 0.000 0.974 57 K CB -0.346 32.121 32.500 -0.055 0.000 0.738 57 K HN -0.057 nan 8.250 nan 0.000 0.444 58 L N -0.835 120.358 121.223 -0.050 0.000 2.902 58 L HA 0.324 4.666 4.340 0.004 0.000 0.229 58 L C -0.050 176.768 176.870 -0.087 0.000 1.324 58 L CA -0.798 54.020 54.840 -0.037 0.000 1.230 58 L CB 0.421 42.485 42.059 0.008 0.000 2.134 58 L HN -0.138 nan 8.230 nan 0.000 0.567 59 K N 0.382 120.744 120.400 -0.063 0.000 3.167 59 K HA 0.228 4.550 4.320 0.004 0.000 0.208 59 K C 0.409 176.976 176.600 -0.055 0.000 1.159 59 K CA -0.033 56.199 56.287 -0.091 0.000 1.018 59 K CB 0.103 32.571 32.500 -0.054 0.000 0.927 59 K HN 0.267 nan 8.250 nan 0.000 0.476 60 N N 0.422 119.093 118.700 -0.050 0.000 2.457 60 N HA -0.041 4.701 4.740 0.004 0.000 0.180 60 N C -0.372 175.314 175.510 0.293 0.000 1.050 60 N CA 0.755 53.883 53.050 0.130 0.000 0.906 60 N CB 0.137 38.765 38.487 0.235 0.000 0.968 60 N HN 0.374 nan 8.380 nan 0.000 0.445 61 Y N -2.610 117.774 120.300 0.141 0.000 2.624 61 Y HA 0.363 4.916 4.550 0.005 0.000 0.334 61 Y C -0.326 175.596 175.900 0.038 0.000 1.155 61 Y CA -1.324 56.836 58.100 0.100 0.000 1.046 61 Y CB 0.571 39.107 38.460 0.126 0.000 1.316 61 Y HN -0.170 nan 8.280 nan 0.000 0.457 62 D N -0.165 120.352 120.400 0.194 0.000 2.514 62 D HA 0.209 4.851 4.640 0.004 0.000 0.225 62 D C -0.513 175.883 176.300 0.160 0.000 1.159 62 D CA -0.073 53.999 54.000 0.119 0.000 0.823 62 D CB 1.014 41.833 40.800 0.032 0.000 1.097 62 D HN 0.521 nan 8.370 nan 0.000 0.519 63 K N 0.641 121.145 120.400 0.172 0.000 2.422 63 K HA 0.579 4.901 4.320 0.004 0.000 0.251 63 K C -1.450 175.194 176.600 0.072 0.000 0.933 63 K CA -0.798 55.550 56.287 0.102 0.000 0.798 63 K CB 3.564 36.067 32.500 0.004 0.000 1.238 63 K HN -0.183 nan 8.250 nan 0.000 0.428 64 V N 2.552 122.497 119.914 0.051 0.000 2.531 64 V HA 0.318 4.441 4.120 0.004 0.000 0.301 64 V C -0.653 175.461 176.094 0.034 0.000 1.034 64 V CA -0.883 61.377 62.300 -0.067 0.000 0.865 64 V CB 1.667 33.392 31.823 -0.164 0.000 0.995 64 V HN 0.642 nan 8.190 nan 0.000 0.424 65 K N 2.543 122.930 120.400 -0.022 0.000 2.211 65 K HA 0.582 4.904 4.320 0.004 0.000 0.275 65 K C -0.457 176.024 176.600 -0.198 0.000 1.024 65 K CA -0.172 56.050 56.287 -0.107 0.000 0.887 65 K CB 1.478 33.760 32.500 -0.363 0.000 1.084 65 K HN 0.736 nan 8.250 nan 0.000 0.463 66 T N 3.120 117.610 114.554 -0.107 0.000 2.797 66 T HA 0.257 4.609 4.350 0.004 0.000 0.279 66 T C -1.017 173.606 174.700 -0.128 0.000 0.991 66 T CA -0.643 61.376 62.100 -0.135 0.000 0.979 66 T CB 0.869 69.705 68.868 -0.053 0.000 0.943 66 T HN 0.663 nan 8.240 nan 0.000 0.444 67 E N 3.616 123.713 120.200 -0.171 0.000 2.216 67 E HA 0.514 4.866 4.350 0.004 0.000 0.279 67 E C -0.569 176.151 176.600 0.200 0.000 0.997 67 E CA -0.572 55.838 56.400 0.016 0.000 0.817 67 E CB 1.574 31.327 29.700 0.088 0.000 1.096 67 E HN 0.512 nan 8.360 nan 0.000 0.393 68 L N 2.592 123.949 121.223 0.225 0.000 2.313 68 L HA 0.232 4.574 4.340 0.004 0.000 0.268 68 L C 1.048 178.031 176.870 0.187 0.000 1.010 68 L CA -0.677 54.280 54.840 0.194 0.000 0.814 68 L CB 0.718 42.876 42.059 0.164 0.000 1.304 68 L HN 0.512 nan 8.230 nan 0.000 0.441 69 L N 1.482 122.769 121.223 0.107 0.000 2.081 69 L HA -0.162 4.181 4.340 0.004 0.000 0.212 69 L C 0.420 177.293 176.870 0.005 0.000 1.080 69 L CA 1.931 56.791 54.840 0.033 0.000 0.754 69 L CB -0.561 41.501 42.059 0.004 0.000 0.893 69 L HN 1.007 nan 8.230 nan 0.000 0.433 70 N N -4.154 114.580 118.700 0.055 0.000 3.179 70 N HA 0.059 4.801 4.740 0.004 0.000 0.250 70 N C 0.254 175.816 175.510 0.087 0.000 1.507 70 N CA -0.114 52.964 53.050 0.046 0.000 0.883 70 N CB 0.120 38.606 38.487 -0.002 0.000 1.435 70 N HN 0.015 nan 8.380 nan 0.000 0.532 71 E N -0.790 119.448 120.200 0.063 0.000 2.106 71 E HA -0.193 4.160 4.350 0.004 0.000 0.192 71 E C 0.046 176.661 176.600 0.025 0.000 0.984 71 E CA 1.393 57.821 56.400 0.048 0.000 0.806 71 E CB -0.099 29.614 29.700 0.023 0.000 0.750 71 E HN 0.536 nan 8.360 nan 0.000 0.458 72 D N 0.446 120.854 120.400 0.014 0.000 2.183 72 D HA -0.123 4.519 4.640 0.004 0.000 0.203 72 D C 1.942 178.240 176.300 -0.004 0.000 0.969 72 D CA 0.407 54.404 54.000 -0.005 0.000 0.842 72 D CB -0.057 40.735 40.800 -0.013 0.000 0.957 72 D HN 0.199 nan 8.370 nan 0.000 0.484 73 L N 1.064 122.305 121.223 0.030 0.000 2.083 73 L HA -0.053 4.290 4.340 0.004 0.000 0.209 73 L C 2.177 179.123 176.870 0.128 0.000 1.083 73 L CA 1.322 56.206 54.840 0.072 0.000 0.752 73 L CB -0.782 41.344 42.059 0.112 0.000 0.899 73 L HN -0.075 nan 8.230 nan 0.000 0.433 74 A N -0.911 121.974 122.820 0.108 0.000 1.902 74 A HA -0.228 4.094 4.320 0.004 0.000 0.217 74 A C 2.338 179.960 177.584 0.064 0.000 1.181 74 A CA 1.770 53.872 52.037 0.109 0.000 0.623 74 A CB -0.452 18.577 19.000 0.049 0.000 0.818 74 A HN 0.433 nan 8.150 nan 0.000 0.443 75 K N -0.326 120.081 120.400 0.012 0.000 2.103 75 K HA -0.181 4.142 4.320 0.004 0.000 0.207 75 K C 2.156 178.717 176.600 -0.065 0.000 1.048 75 K CA 1.578 57.852 56.287 -0.021 0.000 0.930 75 K CB -0.146 32.337 32.500 -0.028 0.000 0.716 75 K HN 0.529 nan 8.250 nan 0.000 0.444 76 K N 0.238 120.559 120.400 -0.132 0.000 2.044 76 K HA -0.204 4.118 4.320 0.004 0.000 0.210 76 K C 1.494 177.850 176.600 -0.407 0.000 1.049 76 K CA 1.764 57.855 56.287 -0.327 0.000 0.927 76 K CB -0.068 32.123 32.500 -0.515 0.000 0.713 76 K HN 0.208 nan 8.250 nan 0.000 0.443 77 Y N 0.049 120.372 120.300 0.037 0.000 2.497 77 Y HA 0.096 4.648 4.550 0.004 0.000 0.265 77 Y C 2.079 178.016 175.900 0.062 0.000 1.111 77 Y CA 0.148 58.287 58.100 0.066 0.000 1.288 77 Y CB 0.221 38.743 38.460 0.104 0.000 1.082 77 Y HN 0.035 nan 8.280 nan 0.000 0.536 78 K N 0.753 121.223 120.400 0.117 0.000 2.034 78 K HA -0.235 4.087 4.320 0.004 0.000 0.214 78 K C 0.490 177.109 176.600 0.031 0.000 1.051 78 K CA 2.323 58.638 56.287 0.046 0.000 0.931 78 K CB -0.140 32.360 32.500 -0.000 0.000 0.715 78 K HN 0.215 nan 8.250 nan 0.000 0.446 79 D N 0.587 121.006 120.400 0.033 0.000 2.368 79 D HA 0.038 4.680 4.640 0.004 0.000 0.218 79 D C -0.315 176.020 176.300 0.058 0.000 1.112 79 D CA 0.234 54.250 54.000 0.027 0.000 0.834 79 D CB 0.374 41.178 40.800 0.007 0.000 0.953 79 D HN 0.215 nan 8.370 nan 0.000 0.505 80 E N 0.622 120.886 120.200 0.106 0.000 2.313 80 E HA 0.205 4.557 4.350 0.004 0.000 0.272 80 E C 0.114 176.811 176.600 0.163 0.000 1.038 80 E CA -0.615 55.866 56.400 0.134 0.000 0.863 80 E CB 2.292 32.102 29.700 0.183 0.000 1.060 80 E HN -0.175 nan 8.360 nan 0.000 0.402 81 V N 3.097 123.094 119.914 0.138 0.000 2.455 81 V HA 0.181 4.304 4.120 0.004 0.000 0.273 81 V C 0.519 176.723 176.094 0.183 0.000 1.045 81 V CA -0.264 62.116 62.300 0.133 0.000 0.976 81 V CB 0.609 32.480 31.823 0.080 0.000 0.993 81 V HN 0.470 nan 8.190 nan 0.000 0.475 82 V N 1.793 121.808 119.914 0.168 0.000 3.141 82 V HA 0.774 4.896 4.120 0.004 0.000 0.312 82 V C -0.998 175.154 176.094 0.097 0.000 1.157 82 V CA -1.005 61.383 62.300 0.146 0.000 1.041 82 V CB 2.588 34.465 31.823 0.090 0.000 1.071 82 V HN 0.637 nan 8.190 nan 0.000 0.441 83 D N 0.444 120.898 120.400 0.089 0.000 2.272 83 D HA 0.737 5.380 4.640 0.004 0.000 0.247 83 D C -0.907 175.347 176.300 -0.076 0.000 0.990 83 D CA -0.230 53.807 54.000 0.061 0.000 0.931 83 D CB 2.364 43.276 40.800 0.187 0.000 1.195 83 D HN 0.527 nan 8.370 nan 0.000 0.477 84 V N 1.535 121.396 119.914 -0.088 0.000 2.656 84 V HA 0.394 4.516 4.120 0.004 0.000 0.307 84 V C -1.372 174.721 176.094 -0.002 0.000 1.051 84 V CA -0.775 61.428 62.300 -0.163 0.000 0.893 84 V CB 1.897 33.518 31.823 -0.337 0.000 0.999 84 V HN 0.520 nan 8.190 nan 0.000 0.426 85 Y N 2.658 122.887 120.300 -0.118 0.000 2.362 85 Y HA 0.754 5.306 4.550 0.003 0.000 0.326 85 Y C 0.054 175.901 175.900 -0.088 0.000 1.083 85 Y CA 0.149 58.209 58.100 -0.067 0.000 1.073 85 Y CB 2.069 40.492 38.460 -0.062 0.000 1.211 85 Y HN 0.872 nan 8.280 nan 0.000 0.433 86 G N 1.596 110.295 108.800 -0.168 0.000 2.495 86 G HA2 0.369 4.331 3.960 0.004 0.000 0.294 86 G HA3 0.369 4.331 3.960 0.004 0.000 0.294 86 G C -1.857 172.971 174.900 -0.119 0.000 1.397 86 G CA -0.856 44.205 45.100 -0.066 0.000 0.790 86 G HN 0.524 nan 8.290 nan 0.000 0.486 87 S N 0.403 116.086 115.700 -0.028 0.000 2.429 87 S HA 0.496 4.968 4.470 0.004 0.000 0.302 87 S C 0.175 174.805 174.600 0.050 0.000 1.115 87 S CA -0.821 57.385 58.200 0.010 0.000 1.095 87 S CB -0.049 63.181 63.200 0.052 0.000 0.987 87 S HN 0.819 nan 8.310 nan 0.000 0.474 88 N N 3.400 122.066 118.700 -0.058 0.000 2.477 88 N HA 0.458 5.200 4.740 0.004 0.000 0.284 88 N C -0.876 174.729 175.510 0.157 0.000 1.182 88 N CA -0.448 52.537 53.050 -0.108 0.000 0.949 88 N CB 0.836 39.054 38.487 -0.449 0.000 1.204 88 N HN 0.665 nan 8.380 nan 0.000 0.526 89 Y N -3.472 116.736 120.300 -0.152 0.000 2.609 89 Y HA 0.536 5.089 4.550 0.004 0.000 0.342 89 Y C -0.648 175.041 175.900 -0.350 0.000 1.058 89 Y CA -1.068 56.993 58.100 -0.065 0.000 1.055 89 Y CB 0.957 39.447 38.460 0.050 0.000 1.292 89 Y HN 0.428 nan 8.280 nan 0.000 0.476 90 Y N 0.081 120.532 120.300 0.251 0.000 2.585 90 Y HA 0.335 4.887 4.550 0.004 0.000 0.272 90 Y C 0.339 176.359 175.900 0.200 0.000 1.119 90 Y CA -0.301 57.902 58.100 0.172 0.000 1.255 90 Y CB 0.648 39.231 38.460 0.204 0.000 1.284 90 Y HN 0.344 nan 8.280 nan 0.000 0.499 91 V N 3.291 123.432 119.914 0.377 0.000 2.479 91 V HA 0.006 4.128 4.120 0.004 0.000 0.281 91 V C 0.076 176.259 176.094 0.148 0.000 1.031 91 V CA 0.070 62.503 62.300 0.222 0.000 1.038 91 V CB -0.005 31.904 31.823 0.144 0.000 0.981 91 V HN 0.618 nan 8.190 nan 0.000 0.478 92 N N 1.744 120.401 118.700 -0.072 0.000 2.776 92 N HA -0.182 4.561 4.740 0.004 0.000 0.250 92 N C -0.021 175.109 175.510 -0.633 0.000 1.112 92 N CA 1.017 53.724 53.050 -0.571 0.000 0.733 92 N CB -1.383 37.008 38.487 -0.161 0.000 1.097 92 N HN 0.773 nan 8.380 nan 0.000 0.558 93 c N 2.471 120.891 118.600 -0.301 0.000 2.227 93 c HA 0.467 5.040 4.570 0.004 0.000 0.333 93 c C -0.187 173.853 174.090 -0.084 0.000 1.145 93 c CA -0.541 55.667 56.329 -0.201 0.000 1.643 93 c CB -1.634 40.775 42.510 -0.168 0.000 2.185 93 c HN 0.192 nan 8.230 nan 0.000 0.497 94 Y N 4.370 124.688 120.300 0.031 0.000 2.409 94 Y HA 0.551 5.104 4.550 0.004 0.000 0.339 94 Y C 0.194 175.709 175.900 -0.641 0.000 1.033 94 Y CA -1.163 56.902 58.100 -0.058 0.000 1.094 94 Y CB 0.871 39.413 38.460 0.136 0.000 1.210 94 Y HN 0.606 nan 8.280 nan 0.000 0.456 95 F N 0.195 119.352 119.950 -1.322 0.000 2.698 95 F HA 0.316 4.846 4.527 0.004 0.000 0.304 95 F C 0.443 175.121 175.800 -1.870 0.000 1.108 95 F CA -0.356 56.566 58.000 -1.797 0.000 1.263 95 F CB 0.239 37.953 39.000 -2.143 0.000 1.013 95 F HN 0.375 nan 8.300 nan 0.000 0.532 96 S N -2.702 112.520 115.700 -0.796 0.000 2.752 96 S HA 0.347 4.819 4.470 0.004 0.000 0.284 96 S C 0.664 175.344 174.600 0.134 0.000 1.189 96 S CA -0.389 57.621 58.200 -0.317 0.000 0.835 96 S CB 1.236 64.520 63.200 0.139 0.000 1.192 96 S HN -0.217 nan 8.310 nan 0.000 0.506 97 S N 0.083 115.910 115.700 0.213 0.000 2.447 97 S HA 0.075 4.547 4.470 0.004 0.000 0.233 97 S C 0.694 175.288 174.600 -0.009 0.000 1.006 97 S CA 0.950 59.237 58.200 0.146 0.000 0.957 97 S CB -0.531 62.748 63.200 0.132 0.000 0.773 97 S HN 0.634 nan 8.310 nan 0.000 0.507 98 K N 2.536 122.915 120.400 -0.034 0.000 2.322 98 K HA 0.118 4.440 4.320 0.004 0.000 0.283 98 K C -1.055 175.326 176.600 -0.365 0.000 1.042 98 K CA -0.187 56.036 56.287 -0.107 0.000 0.958 98 K CB 0.345 32.828 32.500 -0.028 0.000 0.984 98 K HN -0.031 nan 8.250 nan 0.000 0.473 99 D N 3.130 123.336 120.400 -0.323 0.000 2.372 99 D HA 0.131 4.773 4.640 0.004 0.000 0.243 99 D C -0.159 176.102 176.300 -0.065 0.000 1.121 99 D CA 0.576 54.362 54.000 -0.356 0.000 0.898 99 D CB 0.399 41.161 40.800 -0.063 0.000 1.202 99 D HN 0.630 nan 8.370 nan 0.000 0.428 100 N N -0.495 118.329 118.700 0.207 0.000 2.937 100 N HA -0.142 4.600 4.740 0.004 0.000 0.248 100 N C -1.179 174.511 175.510 0.300 0.000 1.069 100 N CA 0.224 53.450 53.050 0.294 0.000 0.822 100 N CB -1.158 37.424 38.487 0.158 0.000 1.122 100 N HN 0.130 nan 8.380 nan 0.000 0.554 101 V N 1.078 121.242 119.914 0.416 0.000 2.383 101 V HA 0.275 4.397 4.120 0.004 0.000 0.275 101 V C 0.474 176.818 176.094 0.418 0.000 1.036 101 V CA -0.769 61.693 62.300 0.271 0.000 0.889 101 V CB 1.050 32.943 31.823 0.116 0.000 0.985 101 V HN 0.256 nan 8.190 nan 0.000 0.459 102 W N 6.369 127.698 121.300 0.047 0.000 2.253 102 W HA 0.377 5.038 4.660 0.003 0.000 0.322 102 W C -0.870 175.584 176.519 -0.108 0.000 1.342 102 W CA -1.478 55.906 57.345 0.066 0.000 1.218 102 W CB 0.698 30.171 29.460 0.022 0.000 1.205 102 W HN 0.588 nan 8.180 nan 0.000 0.551 103 W N 9.482 130.591 121.300 -0.319 0.000 2.394 103 W HA 0.313 4.974 4.660 0.003 0.000 0.312 103 W C -1.720 174.283 176.519 -0.860 0.000 0.981 103 W CA -2.128 54.900 57.345 -0.528 0.000 1.519 103 W CB 0.184 29.463 29.460 -0.300 0.000 1.304 103 W HN 0.165 nan 8.180 nan 0.000 0.412 104 P HA 0.041 nan 4.420 nan 0.000 0.266 104 P C 0.997 178.083 177.300 -0.357 0.000 1.193 104 P CA 1.173 63.657 63.100 -1.027 0.000 0.770 104 P CB 0.994 32.006 31.700 -1.148 0.000 0.836 105 G N 1.129 109.860 108.800 -0.116 0.000 2.155 105 G HA2 -0.251 3.712 3.960 0.004 0.000 0.257 105 G HA3 -0.251 3.712 3.960 0.004 0.000 0.257 105 G C -0.015 174.915 174.900 0.051 0.000 0.983 105 G CA 0.306 45.403 45.100 -0.005 0.000 0.676 105 G HN 0.630 nan 8.290 nan 0.000 0.528 106 K N -0.574 119.857 120.400 0.051 0.000 2.375 106 K HA 0.743 5.065 4.320 0.004 0.000 0.249 106 K C -0.626 176.047 176.600 0.121 0.000 0.942 106 K CA -0.414 55.867 56.287 -0.009 0.000 0.806 106 K CB 2.424 34.666 32.500 -0.431 0.000 1.227 106 K HN 0.109 nan 8.250 nan 0.000 0.430 107 T N 0.103 114.618 114.554 -0.065 0.000 2.843 107 T HA 0.526 4.878 4.350 0.004 0.000 0.302 107 T C -1.404 173.037 174.700 -0.433 0.000 1.232 107 T CA -0.404 61.460 62.100 -0.394 0.000 1.009 107 T CB 0.949 69.335 68.868 -0.803 0.000 1.254 107 T HN 0.701 nan 8.240 nan 0.000 0.504 108 c N 3.146 121.305 118.600 -0.735 0.000 2.779 108 c HA 0.973 5.546 4.570 0.004 0.000 0.314 108 c C -0.261 173.372 174.090 -0.761 0.000 1.231 108 c CA -0.696 55.155 56.329 -0.796 0.000 1.652 108 c CB 0.958 42.797 42.510 -1.119 0.000 2.198 108 c HN 1.077 nan 8.230 nan 0.000 0.483 109 M N 0.564 119.860 119.600 -0.508 0.000 3.084 109 M HA 0.664 5.147 4.480 0.004 0.000 0.273 109 M C -2.280 173.808 176.300 -0.354 0.000 1.242 109 M CA -0.692 54.467 55.300 -0.235 0.000 0.819 109 M CB 1.631 34.126 32.600 -0.175 0.000 1.625 109 M HN 0.568 nan 8.290 nan 0.000 0.493 110 Y N -0.023 120.330 120.300 0.088 0.000 2.499 110 Y HA 0.710 5.262 4.550 0.004 0.000 0.347 110 Y C 0.985 176.911 175.900 0.044 0.000 0.987 110 Y CA 0.439 58.587 58.100 0.081 0.000 1.044 110 Y CB 2.067 40.597 38.460 0.116 0.000 1.245 110 Y HN 1.146 nan 8.280 nan 0.000 0.461 111 G N 1.345 110.253 108.800 0.181 0.000 2.627 111 G HA2 -0.009 3.953 3.960 0.004 0.000 0.312 111 G HA3 -0.009 3.953 3.960 0.004 0.000 0.312 111 G C 1.021 175.899 174.900 -0.036 0.000 1.299 111 G CA 0.632 45.769 45.100 0.061 0.000 0.989 111 G HN 2.044 nan 8.290 nan 0.000 0.547 112 G N -1.866 106.893 108.800 -0.068 0.000 2.159 112 G HA2 -0.121 3.841 3.960 0.004 0.000 0.256 112 G HA3 -0.121 3.841 3.960 0.004 0.000 0.256 112 G C 0.285 175.089 174.900 -0.160 0.000 0.977 112 G CA 0.908 45.954 45.100 -0.090 0.000 0.652 112 G HN 1.525 nan 8.290 nan 0.000 0.531 113 I N 1.673 122.079 120.570 -0.273 0.000 2.404 113 I HA 0.598 4.770 4.170 0.004 0.000 0.293 113 I C 0.313 176.162 176.117 -0.447 0.000 0.992 113 I CA -0.343 60.697 61.300 -0.434 0.000 1.149 113 I CB 2.156 39.725 38.000 -0.719 0.000 1.315 113 I HN 0.216 nan 8.210 nan 0.000 0.446 114 T N 1.633 116.040 114.554 -0.245 0.000 2.886 114 T HA 0.439 4.791 4.350 0.004 0.000 0.292 114 T C -0.464 174.257 174.700 0.035 0.000 1.012 114 T CA -1.121 60.927 62.100 -0.086 0.000 0.982 114 T CB 1.791 70.617 68.868 -0.069 0.000 1.018 114 T HN 0.285 nan 8.240 nan 0.000 0.451 115 K N 1.500 121.998 120.400 0.164 0.000 2.530 115 K HA 0.029 4.351 4.320 0.004 0.000 0.280 115 K C 1.042 177.720 176.600 0.130 0.000 1.004 115 K CA 0.398 56.792 56.287 0.177 0.000 1.071 115 K CB 0.102 32.690 32.500 0.146 0.000 0.876 115 K HN 0.863 nan 8.250 nan 0.000 0.487 116 H N 2.280 121.406 119.070 0.094 0.000 2.284 116 H HA 0.008 4.566 4.556 0.004 0.000 0.304 116 H C -0.427 174.985 175.328 0.141 0.000 1.069 116 H CA 1.285 57.413 56.048 0.134 0.000 1.327 116 H CB 0.150 29.983 29.762 0.119 0.000 1.387 116 H HN 0.675 nan 8.280 nan 0.000 0.498 117 E N 0.073 120.338 120.200 0.109 0.000 2.585 117 E HA 0.217 4.569 4.350 0.004 0.000 0.252 117 E C 1.137 177.716 176.600 -0.035 0.000 0.981 117 E CA 0.952 57.379 56.400 0.046 0.000 0.943 117 E CB -0.187 29.568 29.700 0.091 0.000 0.923 117 E HN 0.669 nan 8.360 nan 0.000 0.486 118 G N 3.222 111.981 108.800 -0.070 0.000 2.143 118 G HA2 -0.382 3.580 3.960 0.004 0.000 0.248 118 G HA3 -0.382 3.580 3.960 0.004 0.000 0.248 118 G C 0.753 175.554 174.900 -0.165 0.000 0.991 118 G CA 0.395 45.441 45.100 -0.088 0.000 0.689 118 G HN 0.539 nan 8.290 nan 0.000 0.522 119 N N -0.344 118.208 118.700 -0.246 0.000 2.187 119 N HA 0.160 4.903 4.740 0.004 0.000 0.212 119 N C 0.433 175.510 175.510 -0.721 0.000 1.152 119 N CA -0.046 52.752 53.050 -0.420 0.000 0.872 119 N CB 0.258 38.507 38.487 -0.396 0.000 1.025 119 N HN 0.584 nan 8.380 nan 0.000 0.514 120 H N -1.073 117.739 119.070 -0.431 0.000 2.737 120 H HA 0.275 4.834 4.556 0.004 0.000 0.358 120 H C -0.590 174.453 175.328 -0.476 0.000 1.187 120 H CA -0.520 55.261 56.048 -0.446 0.000 1.221 120 H CB 0.968 30.570 29.762 -0.267 0.000 1.799 120 H HN -0.098 nan 8.280 nan 0.000 0.568 121 F N 1.051 121.062 119.950 0.101 0.000 2.377 121 F HA 0.008 4.537 4.527 0.003 0.000 0.328 121 F C 1.683 177.510 175.800 0.046 0.000 1.094 121 F CA -0.663 57.365 58.000 0.046 0.000 1.093 121 F CB 0.834 39.851 39.000 0.030 0.000 1.214 121 F HN 0.587 nan 8.300 nan 0.000 0.518 122 D N 0.164 120.704 120.400 0.233 0.000 2.191 122 D HA -0.242 4.400 4.640 0.004 0.000 0.190 122 D C 0.302 176.665 176.300 0.104 0.000 1.007 122 D CA 1.835 55.913 54.000 0.129 0.000 0.865 122 D CB -0.383 40.481 40.800 0.108 0.000 0.929 122 D HN 0.399 nan 8.370 nan 0.000 0.447 123 N N -0.864 117.906 118.700 0.116 0.000 3.178 123 N HA 0.367 5.109 4.740 0.004 0.000 0.352 123 N C 0.901 176.468 175.510 0.095 0.000 1.423 123 N CA 0.000 53.099 53.050 0.082 0.000 0.698 123 N CB 0.036 38.556 38.487 0.056 0.000 1.400 123 N HN 0.209 nan 8.380 nan 0.000 0.586 124 G N 1.065 109.907 108.800 0.070 0.000 3.397 124 G HA2 -0.001 3.961 3.960 0.004 0.000 0.248 124 G HA3 -0.001 3.961 3.960 0.004 0.000 0.248 124 G C -0.091 174.853 174.900 0.074 0.000 1.284 124 G CA -0.041 45.103 45.100 0.074 0.000 1.570 124 G HN 0.275 nan 8.290 nan 0.000 0.587 125 N N 0.238 118.997 118.700 0.097 0.000 2.509 125 N HA 0.507 5.250 4.740 0.004 0.000 0.287 125 N C -0.339 175.167 175.510 -0.008 0.000 1.121 125 N CA -0.206 52.855 53.050 0.018 0.000 0.977 125 N CB 2.055 40.524 38.487 -0.030 0.000 1.167 125 N HN 0.057 nan 8.380 nan 0.000 0.476 126 L N 1.127 122.266 121.223 -0.140 0.000 2.362 126 L HA 0.387 4.729 4.340 0.004 0.000 0.271 126 L C 0.001 176.659 176.870 -0.353 0.000 1.002 126 L CA -0.972 53.778 54.840 -0.151 0.000 0.818 126 L CB 1.985 44.016 42.059 -0.047 0.000 1.298 126 L HN 0.341 nan 8.230 nan 0.000 0.420 127 Q N 2.494 122.079 119.800 -0.359 0.000 2.257 127 Q HA 0.313 4.655 4.340 0.004 0.000 0.255 127 Q C -0.992 174.923 176.000 -0.142 0.000 0.920 127 Q CA -0.288 55.321 55.803 -0.323 0.000 0.927 127 Q CB 1.126 29.715 28.738 -0.249 0.000 1.229 127 Q HN 0.409 nan 8.270 nan 0.000 0.433 128 N N 2.556 121.175 118.700 -0.136 0.000 2.498 128 N HA 0.383 5.125 4.740 0.004 0.000 0.287 128 N C -1.274 174.176 175.510 -0.100 0.000 1.097 128 N CA -0.235 52.750 53.050 -0.108 0.000 0.973 128 N CB 1.642 40.065 38.487 -0.107 0.000 1.153 128 N HN 0.355 nan 8.380 nan 0.000 0.472 129 V N 2.476 122.324 119.914 -0.111 0.000 2.531 129 V HA 0.257 4.379 4.120 0.004 0.000 0.301 129 V C -0.033 175.942 176.094 -0.198 0.000 1.034 129 V CA -0.964 61.265 62.300 -0.119 0.000 0.865 129 V CB 1.831 33.604 31.823 -0.082 0.000 0.995 129 V HN 0.467 nan 8.190 nan 0.000 0.424 130 L N 6.638 127.738 121.223 -0.204 0.000 2.380 130 L HA 0.530 4.872 4.340 0.004 0.000 0.273 130 L C -0.303 176.331 176.870 -0.394 0.000 1.138 130 L CA 0.608 55.278 54.840 -0.283 0.000 0.832 130 L CB 1.223 43.158 42.059 -0.206 0.000 1.124 130 L HN 0.466 nan 8.230 nan 0.000 0.454 131 V N 6.123 125.653 119.914 -0.639 0.000 2.384 131 V HA 0.529 4.651 4.120 0.004 0.000 0.287 131 V C 0.096 175.841 176.094 -0.581 0.000 1.020 131 V CA -0.700 61.159 62.300 -0.735 0.000 0.850 131 V CB 1.203 32.244 31.823 -1.304 0.000 0.987 131 V HN 0.704 nan 8.190 nan 0.000 0.436 132 R N 3.340 123.618 120.500 -0.369 0.000 2.265 132 R HA 0.662 5.005 4.340 0.004 0.000 0.319 132 R C -1.104 175.002 176.300 -0.323 0.000 1.006 132 R CA -0.563 55.344 56.100 -0.322 0.000 0.880 132 R CB 1.992 32.138 30.300 -0.256 0.000 1.077 132 R HN 0.511 nan 8.270 nan 0.000 0.454 133 V N 4.464 124.175 119.914 -0.338 0.000 2.435 133 V HA 0.322 4.444 4.120 0.004 0.000 0.290 133 V C -0.892 174.941 176.094 -0.435 0.000 1.030 133 V CA -0.732 61.415 62.300 -0.255 0.000 0.881 133 V CB 1.109 32.889 31.823 -0.072 0.000 0.983 133 V HN 0.568 nan 8.190 nan 0.000 0.445 134 Y N 2.127 122.219 120.300 -0.346 0.000 2.341 134 Y HA 0.507 5.059 4.550 0.004 0.000 0.338 134 Y C 0.405 176.195 175.900 -0.183 0.000 0.965 134 Y CA -0.830 57.112 58.100 -0.264 0.000 1.108 134 Y CB 1.558 39.810 38.460 -0.347 0.000 1.180 134 Y HN 0.593 nan 8.280 nan 0.000 0.458 135 E N 3.522 123.737 120.200 0.025 0.000 2.113 135 E HA 0.228 4.581 4.350 0.004 0.000 0.273 135 E C -0.570 176.084 176.600 0.091 0.000 0.924 135 E CA -0.629 55.805 56.400 0.057 0.000 0.764 135 E CB 0.690 30.436 29.700 0.077 0.000 1.104 135 E HN 0.593 nan 8.360 nan 0.000 0.406 136 N N 3.669 122.430 118.700 0.101 0.000 2.716 136 N HA -0.247 4.495 4.740 0.004 0.000 0.250 136 N C -0.492 175.074 175.510 0.093 0.000 1.033 136 N CA 1.357 54.461 53.050 0.090 0.000 0.727 136 N CB -0.767 37.766 38.487 0.077 0.000 0.950 136 N HN 0.793 nan 8.380 nan 0.000 0.541 137 K N -2.899 117.580 120.400 0.131 0.000 3.509 137 K HA -0.221 4.102 4.320 0.004 0.000 0.302 137 K C -0.352 176.383 176.600 0.225 0.000 1.355 137 K CA 1.121 57.504 56.287 0.161 0.000 0.953 137 K CB -0.608 31.943 32.500 0.086 0.000 1.321 137 K HN 0.431 nan 8.250 nan 0.000 0.461 138 R N 1.267 121.867 120.500 0.167 0.000 2.387 138 R HA 0.218 4.560 4.340 0.004 0.000 0.314 138 R C -0.266 175.997 176.300 -0.060 0.000 0.958 138 R CA -0.576 55.572 56.100 0.080 0.000 0.846 138 R CB 1.156 31.474 30.300 0.030 0.000 1.147 138 R HN 0.150 nan 8.270 nan 0.000 0.447 139 N N 2.172 120.717 118.700 -0.258 0.000 2.402 139 N HA -0.036 4.706 4.740 0.004 0.000 0.259 139 N C 0.354 175.689 175.510 -0.293 0.000 1.167 139 N CA -0.064 52.622 53.050 -0.608 0.000 0.949 139 N CB 0.724 38.727 38.487 -0.806 0.000 1.212 139 N HN 0.635 nan 8.380 nan 0.000 0.493 140 T N 1.265 115.683 114.554 -0.226 0.000 3.015 140 T HA 0.201 4.553 4.350 0.004 0.000 0.250 140 T C 0.697 175.345 174.700 -0.087 0.000 1.057 140 T CA -0.025 62.008 62.100 -0.112 0.000 1.066 140 T CB 0.292 69.126 68.868 -0.056 0.000 0.959 140 T HN 0.471 nan 8.240 nan 0.000 0.488 141 I N 0.560 121.065 120.570 -0.107 0.000 2.775 141 I HA 0.602 4.775 4.170 0.004 0.000 0.295 141 I C -1.984 174.124 176.117 -0.015 0.000 1.287 141 I CA -0.602 60.689 61.300 -0.016 0.000 1.029 141 I CB 2.198 40.230 38.000 0.053 0.000 1.282 141 I HN 0.022 nan 8.210 nan 0.000 0.426 142 S N 6.153 121.877 115.700 0.040 0.000 2.569 142 S HA 0.882 5.354 4.470 0.004 0.000 0.280 142 S C -1.154 173.526 174.600 0.132 0.000 1.111 142 S CA -0.520 57.675 58.200 -0.008 0.000 0.887 142 S CB 1.894 65.018 63.200 -0.127 0.000 1.095 142 S HN 0.623 nan 8.310 nan 0.000 0.476 143 F N -0.715 119.108 119.950 -0.211 0.000 2.817 143 F HA 0.826 5.355 4.527 0.004 0.000 0.317 143 F C -1.311 174.297 175.800 -0.321 0.000 1.168 143 F CA -1.218 56.591 58.000 -0.318 0.000 0.911 143 F CB 0.887 39.497 39.000 -0.651 0.000 1.337 143 F HN 0.368 nan 8.300 nan 0.000 0.464 144 E N 1.172 121.248 120.200 -0.206 0.000 2.212 144 E HA 0.610 4.962 4.350 0.004 0.000 0.268 144 E C -0.946 175.562 176.600 -0.155 0.000 0.902 144 E CA -1.071 55.183 56.400 -0.244 0.000 0.779 144 E CB 2.484 32.097 29.700 -0.145 0.000 1.172 144 E HN 0.729 nan 8.360 nan 0.000 0.409 145 V N -0.255 119.558 119.914 -0.168 0.000 2.966 145 V HA 0.564 4.686 4.120 0.004 0.000 0.317 145 V C -0.524 175.528 176.094 -0.069 0.000 1.070 145 V CA -0.753 61.508 62.300 -0.065 0.000 1.008 145 V CB 1.566 33.371 31.823 -0.030 0.000 1.070 145 V HN 0.579 nan 8.190 nan 0.000 0.457 146 Q N 0.800 120.572 119.800 -0.047 0.000 2.365 146 Q HA 0.674 5.016 4.340 0.004 0.000 0.269 146 Q C -0.860 175.109 176.000 -0.051 0.000 1.061 146 Q CA -0.489 55.286 55.803 -0.047 0.000 0.816 146 Q CB 2.315 31.035 28.738 -0.029 0.000 1.325 146 Q HN 0.962 nan 8.270 nan 0.000 0.446 147 T N -0.213 114.326 114.554 -0.024 0.000 2.909 147 T HA 0.156 4.508 4.350 0.004 0.000 0.299 147 T C -0.310 174.465 174.700 0.125 0.000 1.073 147 T CA -0.658 61.441 62.100 -0.002 0.000 0.999 147 T CB 1.001 69.847 68.868 -0.038 0.000 1.098 147 T HN 0.695 nan 8.240 nan 0.000 0.477 148 D N 2.463 122.950 120.400 0.145 0.000 2.363 148 D HA 0.063 4.705 4.640 0.004 0.000 0.226 148 D C 0.159 176.541 176.300 0.136 0.000 1.020 148 D CA 0.418 54.588 54.000 0.283 0.000 0.892 148 D CB 0.141 41.118 40.800 0.294 0.000 0.900 148 D HN 0.414 nan 8.370 nan 0.000 0.531 149 K N 0.435 120.828 120.400 -0.011 0.000 2.182 149 K HA 0.313 4.636 4.320 0.004 0.000 0.262 149 K C 0.725 177.180 176.600 -0.242 0.000 0.957 149 K CA -0.690 55.409 56.287 -0.312 0.000 0.842 149 K CB 2.303 34.662 32.500 -0.234 0.000 1.099 149 K HN -0.204 nan 8.250 nan 0.000 0.438 150 K N 0.419 120.514 120.400 -0.508 0.000 2.031 150 K HA -0.040 4.282 4.320 0.004 0.000 0.205 150 K C 0.882 177.415 176.600 -0.111 0.000 1.049 150 K CA 0.830 56.950 56.287 -0.279 0.000 0.939 150 K CB 0.131 32.423 32.500 -0.347 0.000 0.717 150 K HN 0.298 nan 8.250 nan 0.000 0.438 151 S N 1.188 116.800 115.700 -0.147 0.000 2.438 151 S HA 0.338 4.810 4.470 0.004 0.000 0.316 151 S C -1.086 173.462 174.600 -0.087 0.000 1.084 151 S CA -0.714 57.438 58.200 -0.080 0.000 1.107 151 S CB 1.059 64.219 63.200 -0.066 0.000 0.981 151 S HN 0.045 nan 8.310 nan 0.000 0.466 152 V N 5.406 125.290 119.914 -0.050 0.000 2.769 152 V HA 0.720 4.842 4.120 0.004 0.000 0.312 152 V C 0.204 176.273 176.094 -0.042 0.000 1.061 152 V CA -0.550 61.715 62.300 -0.059 0.000 0.931 152 V CB 2.217 34.010 31.823 -0.050 0.000 1.010 152 V HN 1.019 nan 8.190 nan 0.000 0.433 153 T N 3.611 118.132 114.554 -0.057 0.000 2.918 153 T HA 0.436 4.788 4.350 0.004 0.000 0.302 153 T C 1.326 176.005 174.700 -0.034 0.000 1.045 153 T CA 0.225 62.296 62.100 -0.048 0.000 1.114 153 T CB 1.393 70.226 68.868 -0.059 0.000 0.965 153 T HN 1.293 nan 8.240 nan 0.000 0.540 154 A N 1.510 124.299 122.820 -0.053 0.000 1.948 154 A HA -0.181 4.141 4.320 0.004 0.000 0.220 154 A C 2.414 180.058 177.584 0.101 0.000 1.177 154 A CA 2.044 53.993 52.037 -0.147 0.000 0.636 154 A CB -1.131 17.714 19.000 -0.259 0.000 0.815 154 A HN 1.024 nan 8.150 nan 0.000 0.449 155 Q N -0.353 119.448 119.800 0.002 0.000 2.014 155 Q HA -0.300 4.043 4.340 0.004 0.000 0.207 155 Q C 2.128 178.090 176.000 -0.063 0.000 0.993 155 Q CA 2.296 57.919 55.803 -0.299 0.000 0.850 155 Q CB -0.294 28.034 28.738 -0.683 0.000 0.916 155 Q HN 0.799 nan 8.270 nan 0.000 0.417 156 E N -0.123 120.057 120.200 -0.035 0.000 2.097 156 E HA -0.223 4.129 4.350 0.004 0.000 0.196 156 E C 2.107 178.663 176.600 -0.073 0.000 1.000 156 E CA 1.471 57.791 56.400 -0.133 0.000 0.804 156 E CB -0.182 29.259 29.700 -0.432 0.000 0.740 156 E HN 0.490 nan 8.360 nan 0.000 0.454 157 L N 0.705 121.963 121.223 0.059 0.000 2.093 157 L HA -0.157 4.185 4.340 0.004 0.000 0.208 157 L C 2.530 179.564 176.870 0.273 0.000 1.085 157 L CA 1.165 56.100 54.840 0.158 0.000 0.755 157 L CB -0.541 41.699 42.059 0.301 0.000 0.904 157 L HN 0.234 nan 8.230 nan 0.000 0.435 158 D N 0.950 121.617 120.400 0.444 0.000 2.104 158 D HA -0.201 4.441 4.640 0.004 0.000 0.194 158 D C 2.174 178.725 176.300 0.418 0.000 0.994 158 D CA 1.520 55.825 54.000 0.508 0.000 0.830 158 D CB -0.036 41.201 40.800 0.729 0.000 0.959 158 D HN 0.257 nan 8.370 nan 0.000 0.452 159 I N 0.130 120.972 120.570 0.452 0.000 2.163 159 I HA -0.283 3.890 4.170 0.004 0.000 0.243 159 I C 2.521 178.896 176.117 0.431 0.000 1.085 159 I CA 1.256 62.895 61.300 0.564 0.000 1.347 159 I CB -0.200 38.117 38.000 0.528 0.000 1.044 159 I HN -0.009 nan 8.210 nan 0.000 0.408 160 K N 0.767 121.337 120.400 0.283 0.000 2.057 160 K HA -0.151 4.172 4.320 0.004 0.000 0.207 160 K C 2.285 179.068 176.600 0.305 0.000 1.049 160 K CA 1.538 57.962 56.287 0.228 0.000 0.931 160 K CB -0.315 32.237 32.500 0.087 0.000 0.714 160 K HN 0.330 nan 8.250 nan 0.000 0.440 161 A N 1.648 124.650 122.820 0.303 0.000 1.883 161 A HA -0.200 4.123 4.320 0.004 0.000 0.217 161 A C 2.065 179.858 177.584 0.350 0.000 1.186 161 A CA 1.495 53.771 52.037 0.398 0.000 0.624 161 A CB -0.443 18.683 19.000 0.210 0.000 0.822 161 A HN 0.205 nan 8.150 nan 0.000 0.444 162 R N -0.775 119.870 120.500 0.242 0.000 2.081 162 R HA -0.157 4.186 4.340 0.004 0.000 0.235 162 R C 2.231 178.657 176.300 0.210 0.000 1.131 162 R CA 1.463 57.647 56.100 0.141 0.000 0.960 162 R CB -0.508 29.768 30.300 -0.039 0.000 0.856 162 R HN 0.671 nan 8.270 nan 0.000 0.436 163 N N 0.902 119.789 118.700 0.312 0.000 2.043 163 N HA -0.224 4.519 4.740 0.004 0.000 0.193 163 N C 1.536 177.158 175.510 0.185 0.000 1.037 163 N CA 1.428 54.651 53.050 0.288 0.000 0.851 163 N CB -0.370 38.315 38.487 0.330 0.000 1.027 163 N HN 0.089 nan 8.380 nan 0.000 0.422 164 F N 0.333 120.292 119.950 0.015 0.000 2.091 164 F HA -0.168 4.361 4.527 0.003 0.000 0.299 164 F C 1.924 177.569 175.800 -0.258 0.000 1.103 164 F CA 1.180 59.065 58.000 -0.191 0.000 1.228 164 F CB -0.358 38.364 39.000 -0.464 0.000 0.984 164 F HN 0.114 nan 8.300 nan 0.000 0.477 165 L N 0.020 121.207 121.223 -0.060 0.000 2.141 165 L HA -0.158 4.185 4.340 0.004 0.000 0.209 165 L C 2.290 179.081 176.870 -0.132 0.000 1.094 165 L CA 1.387 56.146 54.840 -0.135 0.000 0.763 165 L CB -1.145 40.881 42.059 -0.055 0.000 0.908 165 L HN 0.224 nan 8.230 nan 0.000 0.437 166 I N -0.471 120.061 120.570 -0.063 0.000 2.226 166 I HA -0.306 3.867 4.170 0.004 0.000 0.245 166 I C 2.109 178.198 176.117 -0.047 0.000 1.100 166 I CA 1.020 62.316 61.300 -0.007 0.000 1.374 166 I CB -0.231 37.844 38.000 0.125 0.000 1.057 166 I HN 0.360 nan 8.210 nan 0.000 0.413 167 N N 0.525 119.158 118.700 -0.112 0.000 2.216 167 N HA -0.108 4.634 4.740 0.004 0.000 0.183 167 N C 1.652 177.003 175.510 -0.265 0.000 1.017 167 N CA 1.018 53.968 53.050 -0.168 0.000 0.861 167 N CB 0.015 38.404 38.487 -0.162 0.000 0.986 167 N HN 0.344 nan 8.380 nan 0.000 0.428 168 K N 0.559 120.711 120.400 -0.413 0.000 2.308 168 K HA 0.144 4.466 4.320 0.004 0.000 0.197 168 K C 0.842 177.324 176.600 -0.197 0.000 1.049 168 K CA 0.524 56.578 56.287 -0.387 0.000 0.991 168 K CB 0.567 32.674 32.500 -0.656 0.000 0.836 168 K HN 0.055 nan 8.250 nan 0.000 0.500 169 K N 0.590 120.907 120.400 -0.137 0.000 2.501 169 K HA 0.141 4.463 4.320 0.004 0.000 0.204 169 K C -0.362 176.264 176.600 0.043 0.000 1.067 169 K CA -0.226 56.051 56.287 -0.017 0.000 1.060 169 K CB 0.694 33.212 32.500 0.030 0.000 0.873 169 K HN -0.054 nan 8.250 nan 0.000 0.540 170 N N 1.815 120.512 118.700 -0.004 0.000 2.721 170 N HA -0.204 4.538 4.740 0.004 0.000 0.249 170 N C 0.935 176.478 175.510 0.055 0.000 1.072 170 N CA 0.458 53.522 53.050 0.024 0.000 0.710 170 N CB -1.291 37.203 38.487 0.011 0.000 0.993 170 N HN 0.226 nan 8.380 nan 0.000 0.547 171 L N -0.728 120.495 121.223 -0.000 0.000 2.034 171 L HA -0.148 4.194 4.340 0.004 0.000 0.217 171 L C 0.260 176.977 176.870 -0.255 0.000 1.077 171 L CA 1.958 56.712 54.840 -0.144 0.000 0.769 171 L CB -0.126 41.661 42.059 -0.452 0.000 0.890 171 L HN 0.351 nan 8.230 nan 0.000 0.435 172 Y N -1.180 119.181 120.300 0.103 0.000 2.512 172 Y HA 0.599 5.152 4.550 0.003 0.000 0.348 172 Y C 0.096 176.043 175.900 0.079 0.000 0.990 172 Y CA -1.206 56.936 58.100 0.070 0.000 1.033 172 Y CB 1.462 39.948 38.460 0.043 0.000 1.259 172 Y HN 0.002 nan 8.280 nan 0.000 0.461 173 E N 0.902 121.245 120.200 0.239 0.000 2.423 173 E HA 0.217 4.569 4.350 0.004 0.000 0.269 173 E C -0.191 176.529 176.600 0.200 0.000 0.948 173 E CA -0.865 55.652 56.400 0.195 0.000 0.802 173 E CB 1.804 31.591 29.700 0.146 0.000 1.339 173 E HN 0.615 nan 8.360 nan 0.000 0.445 174 F N 1.660 121.667 119.950 0.096 0.000 2.095 174 F HA -0.239 4.291 4.527 0.004 0.000 0.298 174 F C 1.913 177.764 175.800 0.084 0.000 1.104 174 F CA 2.294 60.346 58.000 0.086 0.000 1.232 174 F CB 0.052 39.091 39.000 0.066 0.000 0.987 174 F HN 0.434 nan 8.300 nan 0.000 0.475 175 N N -1.169 117.626 118.700 0.159 0.000 2.258 175 N HA 0.019 4.761 4.740 0.004 0.000 0.183 175 N C 0.851 176.383 175.510 0.036 0.000 1.029 175 N CA 1.046 54.127 53.050 0.051 0.000 0.857 175 N CB 0.214 38.793 38.487 0.153 0.000 1.008 175 N HN 0.329 nan 8.380 nan 0.000 0.433 176 S N -2.247 113.505 115.700 0.087 0.000 3.642 176 S HA 0.641 5.113 4.470 0.004 0.000 0.312 176 S C -1.498 173.180 174.600 0.131 0.000 1.117 176 S CA -0.580 57.688 58.200 0.113 0.000 1.104 176 S CB 0.455 63.706 63.200 0.084 0.000 1.397 176 S HN 0.180 nan 8.310 nan 0.000 0.756 177 S N 0.075 115.847 115.700 0.119 0.000 2.569 177 S HA 0.659 5.132 4.470 0.004 0.000 0.280 177 S C -2.476 172.115 174.600 -0.014 0.000 1.111 177 S CA -1.419 56.847 58.200 0.110 0.000 0.887 177 S CB 1.445 64.769 63.200 0.207 0.000 1.095 177 S HN 0.414 nan 8.310 nan 0.000 0.476 178 P HA 0.077 nan 4.420 nan 0.000 0.226 178 P C -0.741 176.235 177.300 -0.539 0.000 1.153 178 P CA 0.950 63.809 63.100 -0.402 0.000 0.777 178 P CB -0.115 31.204 31.700 -0.634 0.000 0.794 179 Y N -0.831 119.478 120.300 0.013 0.000 2.334 179 Y HA 0.215 4.767 4.550 0.003 0.000 0.328 179 Y C 1.872 177.802 175.900 0.050 0.000 1.130 179 Y CA -0.590 57.522 58.100 0.020 0.000 1.163 179 Y CB 1.052 39.508 38.460 -0.005 0.000 1.207 179 Y HN -0.231 nan 8.280 nan 0.000 0.471 180 E N 1.185 121.507 120.200 0.203 0.000 2.042 180 E HA -0.017 4.335 4.350 0.004 0.000 0.189 180 E C 0.197 176.904 176.600 0.178 0.000 0.974 180 E CA 1.175 57.669 56.400 0.157 0.000 0.806 180 E CB 0.197 29.967 29.700 0.117 0.000 0.769 180 E HN 0.687 nan 8.360 nan 0.000 0.451 181 T N -2.861 111.804 114.554 0.185 0.000 2.901 181 T HA 0.804 5.157 4.350 0.004 0.000 0.293 181 T C -0.063 174.728 174.700 0.153 0.000 1.084 181 T CA -0.557 61.649 62.100 0.176 0.000 1.008 181 T CB 1.888 70.848 68.868 0.154 0.000 1.170 181 T HN 0.196 nan 8.240 nan 0.000 0.509 182 G N 0.904 109.804 108.800 0.168 0.000 2.768 182 G HA2 0.605 4.567 3.960 0.004 0.000 0.297 182 G HA3 0.605 4.567 3.960 0.004 0.000 0.297 182 G C -1.736 173.307 174.900 0.238 0.000 1.430 182 G CA -0.981 44.179 45.100 0.099 0.000 1.030 182 G HN 1.130 nan 8.290 nan 0.000 0.553 183 Y N 0.290 120.628 120.300 0.064 0.000 2.553 183 Y HA 0.820 5.372 4.550 0.004 0.000 0.347 183 Y C -1.014 174.963 175.900 0.128 0.000 1.019 183 Y CA -1.809 56.379 58.100 0.146 0.000 1.032 183 Y CB 2.105 40.587 38.460 0.037 0.000 1.284 183 Y HN 0.588 nan 8.280 nan 0.000 0.466 184 I N 3.708 124.447 120.570 0.281 0.000 2.362 184 I HA 0.442 4.615 4.170 0.004 0.000 0.289 184 I C -1.139 175.035 176.117 0.096 0.000 0.994 184 I CA -0.776 60.561 61.300 0.062 0.000 1.158 184 I CB 1.022 39.064 38.000 0.071 0.000 1.315 184 I HN 0.849 nan 8.210 nan 0.000 0.451 185 K N 6.987 127.348 120.400 -0.064 0.000 2.221 185 K HA 0.490 4.812 4.320 0.004 0.000 0.258 185 K C -1.860 174.511 176.600 -0.383 0.000 0.944 185 K CA -0.473 55.792 56.287 -0.037 0.000 0.823 185 K CB 1.246 33.810 32.500 0.106 0.000 1.113 185 K HN 0.446 nan 8.250 nan 0.000 0.431 186 F N 3.710 123.343 119.950 -0.529 0.000 2.469 186 F HA 0.468 4.997 4.527 0.003 0.000 0.332 186 F C -0.292 175.260 175.800 -0.413 0.000 1.103 186 F CA -0.837 56.820 58.000 -0.573 0.000 0.979 186 F CB 1.408 39.786 39.000 -1.037 0.000 1.137 186 F HN 0.293 nan 8.300 nan 0.000 0.463 187 I N 2.542 123.084 120.570 -0.046 0.000 2.420 187 I HA 0.234 4.407 4.170 0.004 0.000 0.282 187 I C -0.355 175.797 176.117 0.058 0.000 1.019 187 I CA -0.358 60.943 61.300 0.001 0.000 1.130 187 I CB 1.221 39.211 38.000 -0.017 0.000 1.262 187 I HN 0.535 nan 8.210 nan 0.000 0.454 188 E N 3.962 124.225 120.200 0.105 0.000 2.349 188 E HA 0.152 4.504 4.350 0.004 0.000 0.262 188 E C 0.670 177.312 176.600 0.069 0.000 1.088 188 E CA -0.342 56.126 56.400 0.113 0.000 0.899 188 E CB 1.003 30.796 29.700 0.155 0.000 1.044 188 E HN 0.594 nan 8.360 nan 0.000 0.420 189 N N 1.750 120.485 118.700 0.057 0.000 2.132 189 N HA -0.222 4.521 4.740 0.004 0.000 0.191 189 N C 1.112 176.642 175.510 0.035 0.000 1.015 189 N CA 1.383 54.456 53.050 0.038 0.000 0.864 189 N CB 0.007 38.515 38.487 0.035 0.000 1.006 189 N HN 0.415 nan 8.380 nan 0.000 0.430 190 N N -0.343 118.383 118.700 0.042 0.000 2.370 190 N HA 0.070 4.812 4.740 0.004 0.000 0.198 190 N C 0.995 176.528 175.510 0.038 0.000 1.156 190 N CA 0.909 53.980 53.050 0.035 0.000 0.839 190 N CB -0.004 38.503 38.487 0.034 0.000 0.989 190 N HN 0.340 nan 8.380 nan 0.000 0.468 191 G N -0.093 108.733 108.800 0.042 0.000 2.205 191 G HA2 -0.353 3.609 3.960 0.004 0.000 0.261 191 G HA3 -0.353 3.609 3.960 0.004 0.000 0.261 191 G C -0.038 174.899 174.900 0.061 0.000 0.980 191 G CA 0.196 45.322 45.100 0.042 0.000 0.632 191 G HN 0.712 nan 8.290 nan 0.000 0.533 192 N N 1.242 119.993 118.700 0.085 0.000 2.513 192 N HA 0.522 5.264 4.740 0.004 0.000 0.268 192 N C 0.366 175.979 175.510 0.171 0.000 1.180 192 N CA 1.017 54.143 53.050 0.126 0.000 0.948 192 N CB 0.702 39.270 38.487 0.136 0.000 1.083 192 N HN 0.589 nan 8.380 nan 0.000 0.455 193 T N 0.278 114.942 114.554 0.184 0.000 2.906 193 T HA 0.760 5.113 4.350 0.004 0.000 0.295 193 T C -0.686 174.183 174.700 0.282 0.000 1.061 193 T CA -0.830 61.361 62.100 0.152 0.000 1.000 193 T CB 0.714 69.631 68.868 0.081 0.000 1.103 193 T HN 0.429 nan 8.240 nan 0.000 0.486 194 F N -0.969 119.055 119.950 0.123 0.000 2.713 194 F HA 0.882 5.411 4.527 0.004 0.000 0.311 194 F C -1.880 173.999 175.800 0.131 0.000 1.141 194 F CA -1.484 56.545 58.000 0.049 0.000 0.939 194 F CB 1.293 40.239 39.000 -0.089 0.000 1.325 194 F HN 0.951 nan 8.300 nan 0.000 0.453 195 W N 0.507 121.778 121.300 -0.049 0.000 3.118 195 W HA 0.697 5.359 4.660 0.003 0.000 0.328 195 W C -2.812 173.673 176.519 -0.058 0.000 1.239 195 W CA -1.838 55.437 57.345 -0.117 0.000 1.176 195 W CB 0.788 30.272 29.460 0.040 0.000 1.433 195 W HN 0.759 nan 8.180 nan 0.000 0.562 196 Y N 1.404 122.014 120.300 0.516 0.000 2.376 196 Y HA 0.177 4.729 4.550 0.004 0.000 0.340 196 Y C 0.465 176.679 175.900 0.523 0.000 0.965 196 Y CA -1.057 57.227 58.100 0.306 0.000 1.078 196 Y CB 1.792 40.414 38.460 0.269 0.000 1.193 196 Y HN 0.251 nan 8.280 nan 0.000 0.452 197 D N 2.958 123.707 120.400 0.583 0.000 2.389 197 D HA 0.092 4.734 4.640 0.004 0.000 0.247 197 D C 0.190 176.801 176.300 0.518 0.000 1.128 197 D CA 0.320 54.649 54.000 0.548 0.000 0.884 197 D CB 1.167 42.151 40.800 0.306 0.000 1.194 197 D HN 0.655 nan 8.370 nan 0.000 0.441 198 M N 2.384 122.247 119.600 0.439 0.000 2.428 198 M HA 0.119 4.601 4.480 0.004 0.000 0.239 198 M C 0.050 176.529 176.300 0.298 0.000 1.121 198 M CA 0.105 55.644 55.300 0.399 0.000 1.019 198 M CB 0.393 33.162 32.600 0.282 0.000 1.485 198 M HN 0.175 nan 8.290 nan 0.000 0.484 199 M N 1.479 121.239 119.600 0.266 0.000 2.537 199 M HA 0.488 4.970 4.480 0.004 0.000 0.324 199 M C -2.421 173.928 176.300 0.082 0.000 1.187 199 M CA -2.533 52.846 55.300 0.132 0.000 0.993 199 M CB 0.970 33.689 32.600 0.199 0.000 1.666 199 M HN -0.243 nan 8.290 nan 0.000 0.461 200 P HA 0.211 nan 4.420 nan 0.000 0.271 200 P C -0.729 176.435 177.300 -0.226 0.000 1.218 200 P CA -0.328 62.557 63.100 -0.358 0.000 0.780 200 P CB 0.280 31.272 31.700 -1.179 0.000 0.901 201 A N 4.808 127.472 122.820 -0.261 0.000 2.507 201 A HA 0.282 4.604 4.320 0.004 0.000 0.235 201 A C -1.781 175.702 177.584 -0.169 0.000 1.070 201 A CA -0.776 50.899 52.037 -0.603 0.000 0.768 201 A CB -1.549 17.305 19.000 -0.243 0.000 1.011 201 A HN 0.464 nan 8.150 nan 0.000 0.502 202 P HA 0.455 nan 4.420 nan 0.000 0.269 202 P C 0.471 177.839 177.300 0.114 0.000 1.215 202 P CA 1.122 64.254 63.100 0.053 0.000 0.780 202 P CB 0.800 32.517 31.700 0.028 0.000 0.898 203 G N 1.276 110.156 108.800 0.134 0.000 2.316 203 G HA2 -0.105 3.857 3.960 0.004 0.000 0.349 203 G HA3 -0.105 3.857 3.960 0.004 0.000 0.349 203 G C -0.261 174.645 174.900 0.010 0.000 1.274 203 G CA 0.161 45.306 45.100 0.074 0.000 1.018 203 G HN 0.486 nan 8.290 nan 0.000 0.486 204 D N -0.009 120.381 120.400 -0.017 0.000 2.367 204 D HA 0.161 4.803 4.640 0.004 0.000 0.207 204 D C 0.841 177.120 176.300 -0.035 0.000 1.034 204 D CA 1.311 55.247 54.000 -0.108 0.000 0.861 204 D CB 0.081 40.846 40.800 -0.059 0.000 0.943 204 D HN 0.606 nan 8.370 nan 0.000 0.515 205 K N -0.199 120.282 120.400 0.135 0.000 2.477 205 K HA 0.297 4.619 4.320 0.004 0.000 0.255 205 K C -1.724 175.126 176.600 0.417 0.000 0.952 205 K CA -0.900 55.527 56.287 0.233 0.000 0.826 205 K CB 0.966 33.538 32.500 0.119 0.000 1.331 205 K HN -0.088 nan 8.250 nan 0.000 0.437 206 F N 2.231 122.305 119.950 0.207 0.000 2.427 206 F HA 0.257 4.787 4.527 0.003 0.000 0.348 206 F C -0.718 175.096 175.800 0.023 0.000 1.125 206 F CA -1.284 56.757 58.000 0.069 0.000 0.989 206 F CB 1.317 40.299 39.000 -0.030 0.000 1.165 206 F HN 0.638 nan 8.300 nan 0.000 0.442 207 D N 5.407 125.520 120.400 -0.478 0.000 2.393 207 D HA 0.121 4.763 4.640 0.004 0.000 0.232 207 D C 0.883 176.670 176.300 -0.856 0.000 1.192 207 D CA 0.266 53.979 54.000 -0.477 0.000 0.882 207 D CB 1.032 41.688 40.800 -0.241 0.000 1.038 207 D HN 0.759 nan 8.370 nan 0.000 0.499 208 Q N 1.596 120.940 119.800 -0.759 0.000 2.061 208 Q HA -0.185 4.157 4.340 0.004 0.000 0.204 208 Q C 1.826 177.551 176.000 -0.458 0.000 0.984 208 Q CA 1.590 57.058 55.803 -0.559 0.000 0.846 208 Q CB -0.120 28.517 28.738 -0.169 0.000 0.902 208 Q HN 0.472 nan 8.270 nan 0.000 0.421 209 S N 0.514 115.811 115.700 -0.671 0.000 2.374 209 S HA -0.238 4.234 4.470 0.004 0.000 0.227 209 S C 1.903 176.310 174.600 -0.321 0.000 1.037 209 S CA 1.651 59.381 58.200 -0.783 0.000 1.024 209 S CB -0.102 62.670 63.200 -0.713 0.000 0.861 209 S HN 0.271 nan 8.310 nan 0.000 0.456 210 K N -1.217 119.012 120.400 -0.284 0.000 2.155 210 K HA -0.096 4.226 4.320 0.004 0.000 0.203 210 K C 2.029 178.480 176.600 -0.248 0.000 1.052 210 K CA 1.135 57.286 56.287 -0.226 0.000 0.948 210 K CB -0.321 32.085 32.500 -0.157 0.000 0.728 210 K HN 0.548 nan 8.250 nan 0.000 0.448 211 Y N 1.462 121.561 120.300 -0.335 0.000 2.133 211 Y HA -0.153 4.399 4.550 0.004 0.000 0.287 211 Y C 1.634 177.375 175.900 -0.264 0.000 1.134 211 Y CA 1.525 59.498 58.100 -0.212 0.000 1.133 211 Y CB -0.276 38.138 38.460 -0.078 0.000 0.987 211 Y HN -0.045 nan 8.280 nan 0.000 0.502 212 L N 0.055 121.136 121.223 -0.237 0.000 2.353 212 L HA -0.234 4.108 4.340 0.004 0.000 0.220 212 L C 2.600 179.098 176.870 -0.620 0.000 1.133 212 L CA 1.249 55.939 54.840 -0.251 0.000 0.798 212 L CB -0.536 41.679 42.059 0.260 0.000 0.922 212 L HN 0.389 nan 8.230 nan 0.000 0.445 213 M N 0.502 119.489 119.600 -1.022 0.000 2.267 213 M HA -0.243 4.239 4.480 0.004 0.000 0.263 213 M C 2.391 178.193 176.300 -0.829 0.000 1.063 213 M CA 1.556 55.941 55.300 -1.526 0.000 1.090 213 M CB -0.059 31.965 32.600 -0.959 0.000 1.392 213 M HN 0.402 nan 8.290 nan 0.000 0.422 214 M N -1.397 117.758 119.600 -0.742 0.000 2.267 214 M HA -0.227 4.255 4.480 0.004 0.000 0.263 214 M C 0.967 176.943 176.300 -0.539 0.000 1.063 214 M CA 1.797 56.708 55.300 -0.648 0.000 1.090 214 M CB -1.277 30.833 32.600 -0.817 0.000 1.392 214 M HN 0.241 nan 8.290 nan 0.000 0.422 215 Y N 2.120 122.191 120.300 -0.382 0.000 2.632 215 Y HA -0.048 4.504 4.550 0.004 0.000 0.301 215 Y C 2.068 177.920 175.900 -0.081 0.000 1.172 215 Y CA 0.727 58.706 58.100 -0.202 0.000 1.328 215 Y CB -0.900 37.516 38.460 -0.073 0.000 1.016 215 Y HN 0.635 nan 8.280 nan 0.000 0.529 216 N N 0.152 118.862 118.700 0.018 0.000 2.512 216 N HA -0.161 4.581 4.740 0.004 0.000 0.183 216 N C 1.050 176.594 175.510 0.057 0.000 1.073 216 N CA 0.873 53.988 53.050 0.108 0.000 0.911 216 N CB -0.291 38.262 38.487 0.110 0.000 0.964 216 N HN 0.300 nan 8.380 nan 0.000 0.447 217 D N 0.657 121.057 120.400 -0.000 0.000 2.378 217 D HA -0.202 4.440 4.640 0.004 0.000 0.222 217 D C 0.202 176.510 176.300 0.014 0.000 0.980 217 D CA 0.280 54.274 54.000 -0.010 0.000 0.907 217 D CB -0.812 39.953 40.800 -0.059 0.000 0.899 217 D HN 0.264 nan 8.370 nan 0.000 0.527 218 N N -0.495 118.227 118.700 0.036 0.000 2.710 218 N HA -0.271 4.471 4.740 0.004 0.000 0.249 218 N C -0.796 174.709 175.510 -0.008 0.000 1.059 218 N CA 0.851 53.912 53.050 0.018 0.000 0.720 218 N CB -1.039 37.472 38.487 0.039 0.000 0.983 218 N HN 0.270 nan 8.380 nan 0.000 0.544 219 K N 0.589 120.966 120.400 -0.039 0.000 2.472 219 K HA 0.107 4.429 4.320 0.004 0.000 0.280 219 K C -0.121 176.429 176.600 -0.084 0.000 1.028 219 K CA 0.546 56.763 56.287 -0.117 0.000 1.045 219 K CB 0.229 32.574 32.500 -0.259 0.000 0.902 219 K HN 0.294 nan 8.250 nan 0.000 0.478 220 T N 0.838 115.350 114.554 -0.070 0.000 2.912 220 T HA 0.702 5.054 4.350 0.004 0.000 0.288 220 T C -0.240 174.451 174.700 -0.014 0.000 1.030 220 T CA -0.648 61.430 62.100 -0.036 0.000 1.020 220 T CB 1.364 70.222 68.868 -0.016 0.000 1.056 220 T HN 0.461 nan 8.240 nan 0.000 0.480 221 V N -1.415 118.509 119.914 0.017 0.000 3.040 221 V HA 0.673 4.795 4.120 0.004 0.000 0.312 221 V C -0.893 175.229 176.094 0.046 0.000 1.115 221 V CA -1.251 61.086 62.300 0.062 0.000 0.998 221 V CB 1.769 33.671 31.823 0.131 0.000 1.042 221 V HN 0.949 nan 8.190 nan 0.000 0.433 222 D N 2.046 122.478 120.400 0.054 0.000 2.359 222 D HA 0.242 4.885 4.640 0.004 0.000 0.250 222 D C 1.514 177.851 176.300 0.062 0.000 1.264 222 D CA 0.784 54.811 54.000 0.045 0.000 0.911 222 D CB 1.286 42.111 40.800 0.042 0.000 1.056 222 D HN 0.883 nan 8.370 nan 0.000 0.499 223 S N 3.280 119.020 115.700 0.066 0.000 2.440 223 S HA -0.259 4.213 4.470 0.004 0.000 0.238 223 S C 1.792 176.431 174.600 0.065 0.000 1.010 223 S CA 0.823 59.068 58.200 0.075 0.000 0.972 223 S CB -0.132 63.126 63.200 0.097 0.000 0.774 223 S HN 0.429 nan 8.310 nan 0.000 0.501 224 K N 1.979 122.427 120.400 0.080 0.000 2.217 224 K HA 0.024 4.346 4.320 0.004 0.000 0.202 224 K C 1.922 178.536 176.600 0.024 0.000 1.051 224 K CA 1.397 57.716 56.287 0.053 0.000 0.952 224 K CB -0.155 32.391 32.500 0.077 0.000 0.736 224 K HN 0.590 nan 8.250 nan 0.000 0.453 225 S N -1.733 113.985 115.700 0.031 0.000 2.687 225 S HA 0.179 4.652 4.470 0.004 0.000 0.247 225 S C 0.268 174.883 174.600 0.025 0.000 1.050 225 S CA -0.554 57.659 58.200 0.022 0.000 1.063 225 S CB 0.204 63.420 63.200 0.027 0.000 1.039 225 S HN 0.000 nan 8.310 nan 0.000 0.580 226 V N 2.489 122.428 119.914 0.042 0.000 2.811 226 V HA 0.423 4.546 4.120 0.004 0.000 0.302 226 V C -0.640 175.462 176.094 0.013 0.000 1.063 226 V CA 0.033 62.369 62.300 0.061 0.000 1.088 226 V CB 1.064 32.965 31.823 0.129 0.000 0.982 226 V HN 0.432 nan 8.190 nan 0.000 0.485 227 K N 5.982 126.379 120.400 -0.005 0.000 2.259 227 K HA 0.667 4.989 4.320 0.004 0.000 0.252 227 K C -1.423 175.085 176.600 -0.152 0.000 0.936 227 K CA -0.655 55.587 56.287 -0.074 0.000 0.810 227 K CB 1.842 34.305 32.500 -0.061 0.000 1.143 227 K HN 0.421 nan 8.250 nan 0.000 0.427 228 I N 2.279 122.701 120.570 -0.246 0.000 2.465 228 I HA 0.312 4.485 4.170 0.004 0.000 0.291 228 I C -0.489 175.433 176.117 -0.325 0.000 1.014 228 I CA -0.940 60.106 61.300 -0.423 0.000 1.093 228 I CB 1.614 39.294 38.000 -0.533 0.000 1.267 228 I HN 0.630 nan 8.210 nan 0.000 0.431 229 E N 4.688 124.711 120.200 -0.296 0.000 2.210 229 E HA 0.617 4.969 4.350 0.004 0.000 0.266 229 E C -1.228 175.196 176.600 -0.294 0.000 0.883 229 E CA -0.813 55.450 56.400 -0.229 0.000 0.761 229 E CB 3.145 32.769 29.700 -0.126 0.000 1.156 229 E HN 0.232 nan 8.360 nan 0.000 0.412 230 V N 3.744 123.466 119.914 -0.319 0.000 2.357 230 V HA 0.199 4.321 4.120 0.004 0.000 0.284 230 V C -0.475 175.364 176.094 -0.426 0.000 1.018 230 V CA -0.664 61.451 62.300 -0.309 0.000 0.841 230 V CB 0.842 32.549 31.823 -0.194 0.000 0.991 230 V HN 0.655 nan 8.190 nan 0.000 0.437 231 H N 6.171 124.926 119.070 -0.526 0.000 2.551 231 H HA 0.587 5.145 4.556 0.004 0.000 0.321 231 H C -0.839 174.253 175.328 -0.393 0.000 1.028 231 H CA -0.350 55.380 56.048 -0.529 0.000 1.215 231 H CB 1.893 31.042 29.762 -1.021 0.000 1.414 231 H HN 0.438 nan 8.280 nan 0.000 0.480 232 L N 2.428 123.559 121.223 -0.153 0.000 2.354 232 L HA 0.461 4.803 4.340 0.004 0.000 0.269 232 L C 0.438 177.329 176.870 0.034 0.000 1.005 232 L CA -0.912 53.838 54.840 -0.149 0.000 0.819 232 L CB 2.293 44.033 42.059 -0.532 0.000 1.311 232 L HN 0.555 nan 8.230 nan 0.000 0.423 233 T N -2.424 112.212 114.554 0.136 0.000 2.887 233 T HA 0.625 4.977 4.350 0.004 0.000 0.288 233 T C -0.161 174.695 174.700 0.261 0.000 1.021 233 T CA -0.719 61.487 62.100 0.177 0.000 1.000 233 T CB 1.775 70.716 68.868 0.123 0.000 1.034 233 T HN 0.651 nan 8.240 nan 0.000 0.467 234 T N 0.727 115.392 114.554 0.185 0.000 2.922 234 T HA 0.498 4.851 4.350 0.004 0.000 0.285 234 T C 0.339 175.070 174.700 0.051 0.000 1.005 234 T CA -1.130 61.024 62.100 0.091 0.000 1.061 234 T CB 0.708 69.584 68.868 0.012 0.000 1.007 234 T HN 0.640 nan 8.240 nan 0.000 0.502 235 K N 0.000 120.407 120.400 0.012 0.000 2.780 235 K HA 0.000 4.322 4.320 0.004 0.000 0.191 235 K CA 0.000 56.297 56.287 0.016 0.000 0.838 235 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543