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 1riv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VPVTPGESVS IScRSSSNGY TYLHWFLQRP GQSPQLLIYR DATA SEQUENCE VSNLASGVPD RFSGSGSGTA FTLRFSRVEA EDVGVYYcMQ HLEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PQDITVSWKI DATA SEQUENCE DGAERSSGVL NSWTDQDSSD STYSMSSTLT LTKDEYERHS SYTcEATHKT DATA SEQUENCE STSPITKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 I N 1.138 121.728 120.570 0.034 0.000 2.441 2 I HA 0.282 4.450 4.170 -0.003 0.000 0.287 2 I C 0.037 176.176 176.117 0.038 0.000 1.049 2 I CA -0.672 60.649 61.300 0.035 0.000 1.381 2 I CB 1.034 39.051 38.000 0.029 0.000 1.409 2 I HN 0.027 nan 8.210 nan 0.000 0.523 3 V N 7.400 127.340 119.914 0.043 0.000 2.383 3 V HA 0.312 4.430 4.120 -0.003 0.000 0.275 3 V C 0.289 176.416 176.094 0.056 0.000 1.036 3 V CA -0.547 61.784 62.300 0.051 0.000 0.889 3 V CB 1.246 33.099 31.823 0.051 0.000 0.985 3 V HN 0.556 nan 8.190 nan 0.000 0.459 4 M N 3.949 123.586 119.600 0.060 0.000 2.129 4 M HA 0.415 4.893 4.480 -0.003 0.000 0.348 4 M C -0.090 176.261 176.300 0.086 0.000 1.116 4 M CA -0.084 55.253 55.300 0.062 0.000 1.022 4 M CB 1.080 33.704 32.600 0.039 0.000 1.599 4 M HN 0.532 nan 8.290 nan 0.000 0.449 5 T N 3.867 118.476 114.554 0.091 0.000 2.792 5 T HA 0.466 4.814 4.350 -0.003 0.000 0.280 5 T C -0.126 174.646 174.700 0.120 0.000 0.990 5 T CA -0.560 61.600 62.100 0.100 0.000 0.960 5 T CB 1.215 70.135 68.868 0.086 0.000 0.939 5 T HN 0.482 nan 8.240 nan 0.000 0.439 6 Q N 1.910 121.788 119.800 0.130 0.000 2.523 6 Q HA 0.468 4.806 4.340 -0.003 0.000 0.251 6 Q C 0.993 177.068 176.000 0.125 0.000 1.033 6 Q CA -0.614 55.283 55.803 0.156 0.000 0.746 6 Q CB 1.463 30.312 28.738 0.185 0.000 1.189 6 Q HN 0.863 nan 8.270 nan 0.000 0.508 7 A N 2.396 125.284 122.820 0.112 0.000 1.869 7 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 7 A C 1.152 178.784 177.584 0.079 0.000 1.203 7 A CA 1.777 53.866 52.037 0.086 0.000 0.638 7 A CB -0.417 18.629 19.000 0.076 0.000 0.831 7 A HN 0.680 nan 8.150 nan 0.000 0.450 8 A N 0.191 123.062 122.820 0.086 0.000 2.451 8 A HA 0.466 4.784 4.320 -0.003 0.000 0.266 8 A C -0.830 176.799 177.584 0.075 0.000 1.119 8 A CA -0.748 51.333 52.037 0.073 0.000 0.786 8 A CB 0.147 19.189 19.000 0.070 0.000 1.061 8 A HN 0.380 nan 8.150 nan 0.000 0.503 9 P HA -0.031 nan 4.420 nan 0.000 0.222 9 P C 0.295 177.627 177.300 0.053 0.000 1.153 9 P CA 1.365 64.496 63.100 0.052 0.000 0.798 9 P CB 0.150 31.873 31.700 0.038 0.000 0.796 10 S N -1.887 113.844 115.700 0.052 0.000 2.588 10 S HA 0.527 4.995 4.470 -0.003 0.000 0.269 10 S C -1.463 173.163 174.600 0.043 0.000 1.157 10 S CA -0.789 57.444 58.200 0.055 0.000 0.824 10 S CB 2.193 65.424 63.200 0.052 0.000 1.126 10 S HN -0.088 nan 8.310 nan 0.000 0.464 11 V N 2.374 122.308 119.914 0.033 0.000 2.612 11 V HA 0.725 4.843 4.120 -0.003 0.000 0.301 11 V C -2.828 173.260 176.094 -0.010 0.000 1.059 11 V CA -1.896 60.407 62.300 0.005 0.000 0.886 11 V CB 2.260 34.073 31.823 -0.017 0.000 1.007 11 V HN 0.932 nan 8.190 nan 0.000 0.426 12 P HA 0.465 nan 4.420 nan 0.000 0.284 12 P C -1.212 176.069 177.300 -0.032 0.000 1.253 12 P CA -0.136 62.971 63.100 0.011 0.000 0.800 12 P CB 2.118 33.843 31.700 0.041 0.000 0.961 13 V N 1.881 121.764 119.914 -0.052 0.000 3.048 13 V HA 0.482 4.599 4.120 -0.003 0.000 0.303 13 V C -0.953 175.089 176.094 -0.087 0.000 1.214 13 V CA -0.476 61.768 62.300 -0.094 0.000 0.984 13 V CB 2.424 34.138 31.823 -0.182 0.000 1.054 13 V HN 0.741 nan 8.190 nan 0.000 0.430 14 T N 5.736 120.240 114.554 -0.083 0.000 2.837 14 T HA 0.663 5.011 4.350 -0.003 0.000 0.285 14 T C -2.770 171.873 174.700 -0.095 0.000 0.984 14 T CA -1.808 60.244 62.100 -0.079 0.000 1.049 14 T CB 1.569 70.403 68.868 -0.057 0.000 0.947 14 T HN 0.599 nan 8.240 nan 0.000 0.472 15 P HA 0.271 nan 4.420 nan 0.000 0.262 15 P C 0.942 178.196 177.300 -0.076 0.000 1.182 15 P CA 1.023 64.068 63.100 -0.091 0.000 0.761 15 P CB 0.369 32.020 31.700 -0.080 0.000 0.795 16 G N 1.916 110.670 108.800 -0.077 0.000 2.307 16 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.210 16 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.210 16 G C 0.097 174.959 174.900 -0.063 0.000 1.005 16 G CA 0.089 45.152 45.100 -0.062 0.000 0.634 16 G HN 0.652 nan 8.290 nan 0.000 0.496 17 E N 1.045 121.200 120.200 -0.075 0.000 2.280 17 E HA 0.670 5.018 4.350 -0.003 0.000 0.261 17 E C 0.344 176.895 176.600 -0.081 0.000 1.088 17 E CA -0.087 56.271 56.400 -0.070 0.000 0.915 17 E CB 1.341 31.001 29.700 -0.066 0.000 1.141 17 E HN 0.632 nan 8.360 nan 0.000 0.433 18 S N 0.370 116.032 115.700 -0.063 0.000 2.617 18 S HA 0.617 5.085 4.470 -0.003 0.000 0.283 18 S C -0.393 174.174 174.600 -0.056 0.000 1.189 18 S CA -0.759 57.411 58.200 -0.049 0.000 1.036 18 S CB 1.742 64.922 63.200 -0.033 0.000 1.014 18 S HN 0.515 nan 8.310 nan 0.000 0.522 19 V N 0.916 120.810 119.914 -0.033 0.000 3.216 19 V HA 0.851 4.969 4.120 -0.003 0.000 0.302 19 V C -1.151 174.974 176.094 0.051 0.000 1.286 19 V CA -0.099 62.175 62.300 -0.044 0.000 1.048 19 V CB 2.347 34.069 31.823 -0.169 0.000 1.081 19 V HN 1.478 nan 8.190 nan 0.000 0.442 20 S N 3.671 119.385 115.700 0.024 0.000 2.569 20 S HA 0.831 5.299 4.470 -0.003 0.000 0.280 20 S C -1.201 173.417 174.600 0.030 0.000 1.111 20 S CA -0.727 57.492 58.200 0.032 0.000 0.887 20 S CB 1.896 65.099 63.200 0.006 0.000 1.095 20 S HN 0.702 nan 8.310 nan 0.000 0.476 21 I N 2.219 122.796 120.570 0.012 0.000 2.545 21 I HA 0.498 4.666 4.170 -0.003 0.000 0.292 21 I C -0.107 176.109 176.117 0.166 0.000 1.040 21 I CA -0.556 60.788 61.300 0.072 0.000 1.068 21 I CB 2.546 40.580 38.000 0.057 0.000 1.251 21 I HN 0.933 nan 8.210 nan 0.000 0.424 22 S N 4.372 120.227 115.700 0.258 0.000 2.664 22 S HA 0.772 5.240 4.470 -0.003 0.000 0.304 22 S C -0.785 174.071 174.600 0.428 0.000 1.099 22 S CA -0.693 57.710 58.200 0.339 0.000 1.003 22 S CB 2.198 65.516 63.200 0.197 0.000 1.092 22 S HN 0.791 nan 8.310 nan 0.000 0.525 23 c N 1.508 120.356 118.600 0.413 0.000 2.880 23 c HA 0.767 5.335 4.570 -0.003 0.000 0.320 23 c C -1.172 173.080 174.090 0.269 0.000 1.176 23 c CA -0.405 56.095 56.329 0.284 0.000 1.390 23 c CB 0.918 43.489 42.510 0.103 0.000 1.846 23 c HN 1.101 nan 8.230 nan 0.000 0.478 24 R N 2.692 123.305 120.500 0.189 0.000 2.750 24 R HA 0.737 5.075 4.340 -0.003 0.000 0.281 24 R C -0.725 175.670 176.300 0.158 0.000 0.972 24 R CA -0.261 55.937 56.100 0.164 0.000 0.912 24 R CB 2.442 32.799 30.300 0.095 0.000 1.187 24 R HN 0.903 nan 8.270 nan 0.000 0.464 25 S N -0.547 115.260 115.700 0.180 0.000 2.532 25 S HA 0.160 4.627 4.470 -0.003 0.000 0.301 25 S C 0.853 175.510 174.600 0.095 0.000 1.083 25 S CA -0.732 57.551 58.200 0.139 0.000 1.025 25 S CB 1.886 65.199 63.200 0.188 0.000 1.056 25 S HN 0.684 nan 8.310 nan 0.000 0.494 26 S N 1.752 117.494 115.700 0.070 0.000 2.481 26 S HA 0.013 4.481 4.470 -0.003 0.000 0.231 26 S C 1.019 175.649 174.600 0.051 0.000 0.996 26 S CA 0.833 59.066 58.200 0.054 0.000 0.942 26 S CB -0.482 62.746 63.200 0.046 0.000 0.768 26 S HN 0.670 nan 8.310 nan 0.000 0.520 27 S N 1.667 117.384 115.700 0.029 0.000 2.918 27 S HA 0.088 4.556 4.470 -0.003 0.000 0.264 27 S C 1.177 175.746 174.600 -0.052 0.000 1.078 27 S CA 0.123 58.319 58.200 -0.007 0.000 0.918 27 S CB -0.290 62.906 63.200 -0.007 0.000 0.882 27 S HN 0.699 nan 8.310 nan 0.000 0.466 28 N N 2.394 121.047 118.700 -0.080 0.000 2.609 28 N HA 0.142 4.880 4.740 -0.003 0.000 0.190 28 N C 1.177 176.457 175.510 -0.382 0.000 1.157 28 N CA 1.213 54.131 53.050 -0.219 0.000 0.918 28 N CB -0.673 37.662 38.487 -0.253 0.000 0.978 28 N HN 0.527 nan 8.380 nan 0.000 0.448 29 G N -1.841 106.833 108.800 -0.211 0.000 2.176 29 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.253 29 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.253 29 G C -0.326 174.532 174.900 -0.070 0.000 0.979 29 G CA 0.169 45.173 45.100 -0.160 0.000 0.641 29 G HN 0.507 nan 8.290 nan 0.000 0.530 30 Y N 0.515 120.800 120.300 -0.026 0.000 2.376 30 Y HA 0.569 5.117 4.550 -0.003 0.000 0.325 30 Y C 0.764 176.537 175.900 -0.211 0.000 1.199 30 Y CA -0.688 57.302 58.100 -0.183 0.000 1.206 30 Y CB 1.751 39.979 38.460 -0.387 0.000 1.229 30 Y HN 0.023 nan 8.280 nan 0.000 0.480 31 T N 2.468 116.979 114.554 -0.073 0.000 2.756 31 T HA 0.207 4.555 4.350 -0.003 0.000 0.290 31 T C -0.881 173.665 174.700 -0.257 0.000 0.985 31 T CA -0.551 61.517 62.100 -0.053 0.000 0.955 31 T CB -0.183 68.718 68.868 0.056 0.000 0.930 31 T HN 0.354 nan 8.240 nan 0.000 0.451 32 Y N 3.825 124.056 120.300 -0.115 0.000 2.667 32 Y HA 0.453 5.002 4.550 -0.003 0.000 0.340 32 Y C 0.030 175.612 175.900 -0.530 0.000 1.303 32 Y CA -0.673 57.257 58.100 -0.283 0.000 1.769 32 Y CB -0.079 38.247 38.460 -0.224 0.000 1.804 32 Y HN 0.431 nan 8.280 nan 0.000 0.451 33 L N 2.429 123.303 121.223 -0.581 0.000 2.385 33 L HA 0.594 4.932 4.340 -0.003 0.000 0.273 33 L C -1.244 175.232 176.870 -0.657 0.000 0.990 33 L CA -0.428 53.956 54.840 -0.759 0.000 0.821 33 L CB 1.007 42.368 42.059 -1.163 0.000 1.279 33 L HN 0.263 nan 8.230 nan 0.000 0.412 34 H N 2.388 121.230 119.070 -0.380 0.000 2.797 34 H HA 0.438 4.992 4.556 -0.004 0.000 0.372 34 H C -1.693 173.351 175.328 -0.473 0.000 1.168 34 H CA -0.677 55.158 56.048 -0.355 0.000 1.163 34 H CB 1.438 30.984 29.762 -0.359 0.000 1.778 34 H HN 0.618 nan 8.280 nan 0.000 0.551 35 W N 1.284 122.432 121.300 -0.253 0.000 2.587 35 W HA 0.497 5.156 4.660 -0.003 0.000 0.324 35 W C -0.928 175.357 176.519 -0.391 0.000 1.040 35 W CA -0.433 56.826 57.345 -0.143 0.000 1.222 35 W CB 1.104 30.533 29.460 -0.053 0.000 1.381 35 W HN 0.288 nan 8.180 nan 0.000 0.483 36 F N 3.157 123.350 119.950 0.406 0.000 2.561 36 F HA 0.628 5.152 4.527 -0.004 0.000 0.321 36 F C -0.453 175.477 175.800 0.216 0.000 1.065 36 F CA -1.364 56.788 58.000 0.253 0.000 0.934 36 F CB 1.375 40.512 39.000 0.228 0.000 1.215 36 F HN -0.005 nan 8.300 nan 0.000 0.471 37 L N 2.117 123.473 121.223 0.222 0.000 2.346 37 L HA 0.574 4.912 4.340 -0.003 0.000 0.276 37 L C -1.079 175.803 176.870 0.019 0.000 1.006 37 L CA -0.372 54.418 54.840 -0.084 0.000 0.817 37 L CB 1.866 43.801 42.059 -0.206 0.000 1.272 37 L HN 0.722 nan 8.230 nan 0.000 0.421 38 Q N 4.516 124.305 119.800 -0.018 0.000 2.347 38 Q HA 0.484 4.822 4.340 -0.003 0.000 0.265 38 Q C -1.071 174.924 176.000 -0.008 0.000 1.024 38 Q CA -0.599 55.233 55.803 0.048 0.000 0.731 38 Q CB 1.107 29.950 28.738 0.174 0.000 1.245 38 Q HN 0.743 nan 8.270 nan 0.000 0.472 39 R N 3.324 123.820 120.500 -0.007 0.000 2.560 39 R HA 0.356 4.694 4.340 -0.003 0.000 0.270 39 R C -2.318 173.992 176.300 0.017 0.000 1.074 39 R CA -1.772 54.329 56.100 0.002 0.000 1.140 39 R CB 0.182 30.489 30.300 0.012 0.000 1.073 39 R HN 0.463 nan 8.270 nan 0.000 0.527 40 P HA -0.074 nan 4.420 nan 0.000 0.261 40 P C 0.479 177.791 177.300 0.020 0.000 1.183 40 P CA 1.155 64.271 63.100 0.028 0.000 0.761 40 P CB 0.424 32.140 31.700 0.027 0.000 0.785 41 G N 1.866 110.679 108.800 0.022 0.000 2.189 41 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.267 41 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.267 41 G C 0.110 175.013 174.900 0.006 0.000 0.975 41 G CA 0.006 45.114 45.100 0.014 0.000 0.644 41 G HN 0.575 nan 8.290 nan 0.000 0.537 42 Q N -0.065 119.738 119.800 0.006 0.000 2.306 42 Q HA 0.660 4.998 4.340 -0.003 0.000 0.269 42 Q C 0.534 176.530 176.000 -0.007 0.000 1.053 42 Q CA -0.206 55.597 55.803 0.001 0.000 0.879 42 Q CB 1.599 30.340 28.738 0.005 0.000 1.344 42 Q HN 0.536 nan 8.270 nan 0.000 0.464 43 S N 0.082 115.773 115.700 -0.014 0.000 2.617 43 S HA 0.457 4.925 4.470 -0.003 0.000 0.269 43 S C -2.394 172.194 174.600 -0.020 0.000 1.292 43 S CA -1.162 57.019 58.200 -0.031 0.000 1.010 43 S CB 0.333 63.513 63.200 -0.033 0.000 0.944 43 S HN 0.250 nan 8.310 nan 0.000 0.536 44 P HA 0.206 nan 4.420 nan 0.000 0.270 44 P C -0.952 176.395 177.300 0.078 0.000 1.223 44 P CA -0.248 62.851 63.100 -0.001 0.000 0.785 44 P CB 0.190 31.802 31.700 -0.146 0.000 0.923 45 Q N 0.742 120.644 119.800 0.169 0.000 2.331 45 Q HA 0.562 4.900 4.340 -0.003 0.000 0.272 45 Q C -1.357 174.779 176.000 0.227 0.000 1.062 45 Q CA -1.241 54.657 55.803 0.159 0.000 0.806 45 Q CB 1.261 30.032 28.738 0.056 0.000 1.312 45 Q HN 0.166 nan 8.270 nan 0.000 0.431 46 L N 3.329 124.646 121.223 0.158 0.000 2.410 46 L HA 0.165 4.502 4.340 -0.003 0.000 0.273 46 L C -0.463 176.319 176.870 -0.146 0.000 1.152 46 L CA 0.342 55.119 54.840 -0.105 0.000 0.855 46 L CB 0.395 42.368 42.059 -0.143 0.000 1.129 46 L HN 0.966 nan 8.230 nan 0.000 0.463 47 L N 4.984 126.076 121.223 -0.218 0.000 2.435 47 L HA 0.351 4.689 4.340 -0.003 0.000 0.195 47 L C 0.095 176.868 176.870 -0.162 0.000 1.072 47 L CA 0.158 54.853 54.840 -0.243 0.000 0.833 47 L CB 0.166 42.011 42.059 -0.356 0.000 1.081 47 L HN 0.459 nan 8.230 nan 0.000 0.485 48 I N -0.179 120.330 120.570 -0.102 0.000 2.534 48 I HA 0.224 4.392 4.170 -0.003 0.000 0.288 48 I C -1.341 174.790 176.117 0.023 0.000 1.077 48 I CA -0.875 60.404 61.300 -0.035 0.000 1.051 48 I CB 2.092 40.108 38.000 0.025 0.000 1.234 48 I HN -0.025 nan 8.210 nan 0.000 0.425 49 Y N 3.120 123.367 120.300 -0.090 0.000 2.446 49 Y HA 0.662 5.210 4.550 -0.004 0.000 0.338 49 Y C 0.434 176.377 175.900 0.072 0.000 1.055 49 Y CA -1.841 56.253 58.100 -0.010 0.000 1.101 49 Y CB 0.842 39.142 38.460 -0.266 0.000 1.221 49 Y HN 0.509 nan 8.280 nan 0.000 0.460 50 R N 2.440 123.101 120.500 0.268 0.000 3.127 50 R HA -0.220 4.118 4.340 -0.003 0.000 0.247 50 R C 0.190 176.412 176.300 -0.129 0.000 0.896 50 R CA 0.778 56.830 56.100 -0.080 0.000 0.624 50 R CB -1.720 28.480 30.300 -0.167 0.000 1.154 50 R HN 0.962 nan 8.270 nan 0.000 0.474 51 V N -3.216 116.651 119.914 -0.077 0.000 0.524 51 V HA -0.474 3.644 4.120 -0.003 0.000 0.092 51 V C 1.176 177.305 176.094 0.058 0.000 2.204 51 V CA 2.578 64.900 62.300 0.037 0.000 3.556 51 V CB -1.390 30.487 31.823 0.090 0.000 0.846 51 V HN 0.824 nan 8.190 nan 0.000 0.884 52 S N -1.310 114.352 115.700 -0.064 0.000 2.847 52 S HA 0.290 4.758 4.470 -0.003 0.000 0.254 52 S C 0.037 174.517 174.600 -0.200 0.000 1.039 52 S CA -0.110 58.036 58.200 -0.090 0.000 1.113 52 S CB 0.089 63.257 63.200 -0.054 0.000 1.092 52 S HN 0.692 nan 8.310 nan 0.000 0.620 53 N N 2.293 120.760 118.700 -0.389 0.000 2.414 53 N HA 0.360 5.098 4.740 -0.003 0.000 0.256 53 N C -1.198 174.025 175.510 -0.479 0.000 1.029 53 N CA -0.326 52.372 53.050 -0.587 0.000 0.948 53 N CB 1.244 38.984 38.487 -1.245 0.000 1.102 53 N HN 0.182 nan 8.380 nan 0.000 0.496 54 L N 2.052 123.141 121.223 -0.223 0.000 2.410 54 L HA 0.201 4.538 4.340 -0.003 0.000 0.273 54 L C 1.021 177.904 176.870 0.021 0.000 1.152 54 L CA 0.029 54.812 54.840 -0.094 0.000 0.855 54 L CB 0.427 42.460 42.059 -0.044 0.000 1.129 54 L HN 0.497 nan 8.230 nan 0.000 0.463 55 A N 2.651 125.521 122.820 0.083 0.000 2.346 55 A HA 0.406 4.724 4.320 -0.003 0.000 0.252 55 A C 0.480 178.098 177.584 0.056 0.000 1.089 55 A CA -0.289 51.837 52.037 0.147 0.000 0.797 55 A CB 0.270 19.303 19.000 0.054 0.000 1.047 55 A HN 0.644 nan 8.150 nan 0.000 0.494 56 S N -0.492 115.233 115.700 0.041 0.000 2.549 56 S HA 0.418 4.886 4.470 -0.003 0.000 0.286 56 S C 1.456 176.060 174.600 0.008 0.000 1.314 56 S CA 1.088 59.300 58.200 0.020 0.000 1.062 56 S CB -0.030 63.174 63.200 0.007 0.000 0.865 56 S HN 2.391 nan 8.310 nan 0.000 0.498 57 G N 2.676 111.483 108.800 0.012 0.000 2.205 57 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.261 57 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.261 57 G C 0.125 175.036 174.900 0.019 0.000 0.980 57 G CA 0.161 45.269 45.100 0.014 0.000 0.632 57 G HN 0.960 nan 8.290 nan 0.000 0.533 58 V N 2.521 122.441 119.914 0.010 0.000 2.583 58 V HA 0.435 4.553 4.120 -0.003 0.000 0.287 58 V C -1.126 175.021 176.094 0.088 0.000 1.051 58 V CA -1.224 61.080 62.300 0.007 0.000 1.010 58 V CB 1.131 32.908 31.823 -0.077 0.000 0.988 58 V HN 0.182 nan 8.190 nan 0.000 0.478 59 P HA 0.073 nan 4.420 nan 0.000 0.267 59 P C 0.403 177.814 177.300 0.186 0.000 1.200 59 P CA -0.103 63.117 63.100 0.200 0.000 0.772 59 P CB 0.463 32.324 31.700 0.267 0.000 0.855 60 D N 1.892 122.341 120.400 0.081 0.000 2.263 60 D HA -0.145 4.493 4.640 -0.003 0.000 0.208 60 D C 1.659 177.958 176.300 -0.002 0.000 0.971 60 D CA 0.950 54.972 54.000 0.037 0.000 0.867 60 D CB -0.073 40.732 40.800 0.009 0.000 0.929 60 D HN 0.535 nan 8.370 nan 0.000 0.492 61 R N -0.230 120.240 120.500 -0.051 0.000 2.328 61 R HA -0.018 4.320 4.340 -0.003 0.000 0.207 61 R C 0.270 176.361 176.300 -0.348 0.000 1.056 61 R CA 0.303 56.289 56.100 -0.189 0.000 1.016 61 R CB -0.430 29.730 30.300 -0.232 0.000 0.872 61 R HN -0.014 nan 8.270 nan 0.000 0.471 62 F N 1.537 121.385 119.950 -0.170 0.000 2.399 62 F HA 0.364 4.889 4.527 -0.003 0.000 0.334 62 F C 0.561 176.220 175.800 -0.234 0.000 1.097 62 F CA -0.322 57.498 58.000 -0.299 0.000 1.076 62 F CB 1.749 40.569 39.000 -0.300 0.000 1.162 62 F HN 0.086 nan 8.300 nan 0.000 0.495 63 S N 0.926 116.573 115.700 -0.089 0.000 2.596 63 S HA 0.928 5.396 4.470 -0.003 0.000 0.270 63 S C -0.834 173.680 174.600 -0.142 0.000 1.155 63 S CA -0.767 57.377 58.200 -0.093 0.000 0.827 63 S CB 1.736 64.887 63.200 -0.082 0.000 1.130 63 S HN 0.990 nan 8.310 nan 0.000 0.467 64 G N 0.157 108.905 108.800 -0.087 0.000 2.612 64 G HA2 0.769 4.727 3.960 -0.003 0.000 0.298 64 G HA3 0.769 4.727 3.960 -0.003 0.000 0.298 64 G C -0.808 174.117 174.900 0.043 0.000 1.336 64 G CA -0.346 44.730 45.100 -0.040 0.000 0.953 64 G HN 1.648 nan 8.290 nan 0.000 0.482 65 S N -0.946 114.828 115.700 0.123 0.000 2.656 65 S HA 0.978 5.446 4.470 -0.003 0.000 0.273 65 S C -0.035 174.697 174.600 0.222 0.000 1.168 65 S CA -0.047 58.228 58.200 0.125 0.000 0.817 65 S CB 1.695 64.929 63.200 0.056 0.000 1.146 65 S HN 2.645 nan 8.310 nan 0.000 0.475 66 G N -0.185 108.695 108.800 0.134 0.000 2.354 66 G HA2 0.482 4.440 3.960 -0.003 0.000 0.582 66 G HA3 0.482 4.440 3.960 -0.003 0.000 0.582 66 G C -0.720 174.186 174.900 0.010 0.000 1.316 66 G CA 0.092 45.208 45.100 0.025 0.000 0.995 66 G HN 2.374 nan 8.290 nan 0.000 0.573 67 S N -1.493 114.058 115.700 -0.249 0.000 2.565 67 S HA 0.864 5.331 4.470 -0.003 0.000 0.274 67 S C 1.092 175.547 174.600 -0.241 0.000 1.144 67 S CA 0.714 58.864 58.200 -0.082 0.000 0.849 67 S CB 1.240 64.426 63.200 -0.023 0.000 1.103 67 S HN 3.049 nan 8.310 nan 0.000 0.455 68 G N 1.920 110.710 108.800 -0.017 0.000 3.729 68 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.327 68 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.327 68 G C 0.890 175.789 174.900 -0.003 0.000 1.293 68 G CA 1.726 46.822 45.100 -0.005 0.000 1.011 68 G HN 2.372 nan 8.290 nan 0.000 0.673 69 T N -2.200 112.228 114.554 -0.211 0.000 3.058 69 T HA 0.737 5.085 4.350 -0.003 0.000 0.278 69 T C 0.331 174.831 174.700 -0.334 0.000 0.974 69 T CA 1.162 63.187 62.100 -0.124 0.000 0.893 69 T CB 0.732 69.591 68.868 -0.015 0.000 1.138 69 T HN 2.037 nan 8.240 nan 0.000 0.529 70 A N 1.076 123.432 122.820 -0.772 0.000 2.343 70 A HA 0.796 5.114 4.320 -0.003 0.000 0.308 70 A C -1.306 175.757 177.584 -0.868 0.000 1.092 70 A CA -0.754 50.961 52.037 -0.537 0.000 0.751 70 A CB 0.953 19.804 19.000 -0.248 0.000 1.203 70 A HN 0.364 nan 8.150 nan 0.000 0.452 71 F N 0.362 120.392 119.950 0.134 0.000 2.588 71 F HA 0.757 5.281 4.527 -0.004 0.000 0.314 71 F C 0.405 176.413 175.800 0.345 0.000 1.069 71 F CA -0.460 57.674 58.000 0.224 0.000 0.931 71 F CB 2.877 42.014 39.000 0.228 0.000 1.260 71 F HN 0.412 nan 8.300 nan 0.000 0.465 72 T N 2.593 117.436 114.554 0.481 0.000 2.912 72 T HA 0.574 4.922 4.350 -0.003 0.000 0.299 72 T C -1.747 172.957 174.700 0.007 0.000 1.052 72 T CA -0.501 61.756 62.100 0.261 0.000 0.996 72 T CB 1.990 70.922 68.868 0.107 0.000 1.070 72 T HN 0.465 nan 8.240 nan 0.000 0.465 73 L N 3.221 124.207 121.223 -0.395 0.000 2.313 73 L HA 0.664 5.002 4.340 -0.003 0.000 0.283 73 L C -0.540 176.087 176.870 -0.406 0.000 1.013 73 L CA -0.293 54.073 54.840 -0.790 0.000 0.816 73 L CB 0.808 41.872 42.059 -1.657 0.000 1.236 73 L HN 0.538 nan 8.230 nan 0.000 0.419 74 R N 4.250 124.552 120.500 -0.330 0.000 2.740 74 R HA 0.571 4.909 4.340 -0.003 0.000 0.282 74 R C -1.534 174.580 176.300 -0.309 0.000 0.969 74 R CA -0.651 55.340 56.100 -0.181 0.000 0.918 74 R CB 1.841 32.079 30.300 -0.103 0.000 1.175 74 R HN 0.409 nan 8.270 nan 0.000 0.464 75 F N 0.439 120.225 119.950 -0.273 0.000 2.427 75 F HA 0.166 4.691 4.527 -0.003 0.000 0.346 75 F C 1.597 177.246 175.800 -0.253 0.000 1.120 75 F CA -0.563 57.213 58.000 -0.373 0.000 1.033 75 F CB 1.989 40.748 39.000 -0.402 0.000 1.126 75 F HN 0.587 nan 8.300 nan 0.000 0.462 76 S N 2.621 118.267 115.700 -0.090 0.000 2.387 76 S HA 0.116 4.584 4.470 -0.003 0.000 0.226 76 S C 0.629 175.197 174.600 -0.053 0.000 1.026 76 S CA 0.437 58.597 58.200 -0.066 0.000 0.972 76 S CB -0.003 63.150 63.200 -0.077 0.000 0.814 76 S HN 0.623 nan 8.310 nan 0.000 0.477 77 R N 0.570 121.033 120.500 -0.063 0.000 2.515 77 R HA 0.564 4.902 4.340 -0.003 0.000 0.291 77 R C -1.788 174.466 176.300 -0.076 0.000 1.046 77 R CA -0.484 55.577 56.100 -0.065 0.000 0.914 77 R CB 2.326 32.590 30.300 -0.060 0.000 1.191 77 R HN 0.071 nan 8.270 nan 0.000 0.435 78 V N 2.803 122.649 119.914 -0.114 0.000 2.649 78 V HA 0.222 4.340 4.120 -0.003 0.000 0.292 78 V C 0.385 176.410 176.094 -0.114 0.000 1.055 78 V CA -0.201 61.993 62.300 -0.177 0.000 1.023 78 V CB 1.399 33.032 31.823 -0.317 0.000 0.992 78 V HN 0.675 nan 8.190 nan 0.000 0.480 79 E N 1.880 122.031 120.200 -0.081 0.000 2.277 79 E HA 0.528 4.876 4.350 -0.003 0.000 0.266 79 E C 0.775 177.351 176.600 -0.040 0.000 0.901 79 E CA -0.402 55.971 56.400 -0.044 0.000 0.782 79 E CB 2.234 31.932 29.700 -0.003 0.000 1.228 79 E HN 0.635 nan 8.360 nan 0.000 0.424 80 A N 2.207 125.002 122.820 -0.042 0.000 1.917 80 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 80 A C 1.764 179.340 177.584 -0.014 0.000 1.182 80 A CA 2.169 54.179 52.037 -0.046 0.000 0.633 80 A CB -0.729 18.238 19.000 -0.055 0.000 0.819 80 A HN 0.767 nan 8.150 nan 0.000 0.448 81 E N -0.457 119.751 120.200 0.012 0.000 2.515 81 E HA -0.138 4.210 4.350 -0.003 0.000 0.201 81 E C 0.013 176.676 176.600 0.104 0.000 1.071 81 E CA 0.886 57.313 56.400 0.044 0.000 0.880 81 E CB -0.270 29.460 29.700 0.049 0.000 0.828 81 E HN 0.468 nan 8.360 nan 0.000 0.540 82 D N 1.680 122.153 120.400 0.122 0.000 2.336 82 D HA -0.006 4.631 4.640 -0.003 0.000 0.229 82 D C 0.620 177.082 176.300 0.269 0.000 1.061 82 D CA 0.240 54.396 54.000 0.261 0.000 0.875 82 D CB 0.344 41.294 40.800 0.250 0.000 0.904 82 D HN 0.210 nan 8.370 nan 0.000 0.525 83 V N -1.202 118.795 119.914 0.138 0.000 2.788 83 V HA 0.568 4.685 4.120 -0.003 0.000 0.307 83 V C 0.817 176.995 176.094 0.140 0.000 1.069 83 V CA 0.105 62.478 62.300 0.121 0.000 1.173 83 V CB 0.606 32.450 31.823 0.035 0.000 0.925 83 V HN 0.250 nan 8.190 nan 0.000 0.492 84 G N 2.450 111.340 108.800 0.149 0.000 2.356 84 G HA2 0.391 4.348 3.960 -0.003 0.000 0.288 84 G HA3 0.391 4.348 3.960 -0.003 0.000 0.288 84 G C -1.385 173.533 174.900 0.029 0.000 1.302 84 G CA -0.279 44.845 45.100 0.041 0.000 0.887 84 G HN 1.272 nan 8.290 nan 0.000 0.521 85 V N 0.491 120.333 119.914 -0.120 0.000 2.459 85 V HA 0.602 4.720 4.120 -0.003 0.000 0.295 85 V C -1.034 174.856 176.094 -0.340 0.000 1.029 85 V CA -0.636 61.571 62.300 -0.156 0.000 0.874 85 V CB 1.207 32.894 31.823 -0.226 0.000 0.985 85 V HN 0.580 nan 8.190 nan 0.000 0.438 86 Y N 4.163 124.447 120.300 -0.027 0.000 2.331 86 Y HA 0.621 5.169 4.550 -0.004 0.000 0.338 86 Y C -0.385 175.616 175.900 0.170 0.000 0.976 86 Y CA -0.575 57.633 58.100 0.179 0.000 1.137 86 Y CB 1.165 39.801 38.460 0.292 0.000 1.172 86 Y HN 0.531 nan 8.280 nan 0.000 0.478 87 Y N 1.851 122.450 120.300 0.498 0.000 2.429 87 Y HA 0.572 5.120 4.550 -0.003 0.000 0.342 87 Y C 0.197 176.329 175.900 0.387 0.000 1.004 87 Y CA -1.301 57.057 58.100 0.429 0.000 1.075 87 Y CB 1.343 40.018 38.460 0.359 0.000 1.214 87 Y HN 0.689 nan 8.280 nan 0.000 0.455 88 c N 2.815 121.534 118.600 0.199 0.000 2.399 88 c HA 0.897 5.464 4.570 -0.003 0.000 0.348 88 c C -0.353 173.694 174.090 -0.070 0.000 1.183 88 c CA -1.037 55.064 56.329 -0.381 0.000 2.023 88 c CB 1.140 43.059 42.510 -0.986 0.000 2.361 88 c HN 0.992 nan 8.230 nan 0.000 0.521 89 M N 2.590 122.060 119.600 -0.217 0.000 2.371 89 M HA 0.412 4.890 4.480 -0.003 0.000 0.287 89 M C -1.657 174.417 176.300 -0.377 0.000 1.149 89 M CA -0.154 54.962 55.300 -0.307 0.000 0.929 89 M CB 2.350 34.708 32.600 -0.403 0.000 1.683 89 M HN 1.065 nan 8.290 nan 0.000 0.470 90 Q N 2.832 122.431 119.800 -0.336 0.000 2.257 90 Q HA 0.303 4.641 4.340 -0.003 0.000 0.255 90 Q C -0.894 174.954 176.000 -0.255 0.000 0.920 90 Q CA -0.061 55.575 55.803 -0.278 0.000 0.927 90 Q CB 1.034 29.679 28.738 -0.155 0.000 1.229 90 Q HN 0.816 nan 8.270 nan 0.000 0.433 91 H N 2.752 121.564 119.070 -0.430 0.000 2.481 91 H HA 0.220 4.774 4.556 -0.003 0.000 0.273 91 H C -0.212 174.811 175.328 -0.507 0.000 1.145 91 H CA -0.238 55.434 56.048 -0.627 0.000 0.964 91 H CB 0.720 30.201 29.762 -0.468 0.000 1.722 91 H HN 0.735 nan 8.280 nan 0.000 0.573 92 L N 0.005 121.099 121.223 -0.216 0.000 2.189 92 L HA 0.292 4.630 4.340 -0.003 0.000 0.199 92 L C 0.023 176.813 176.870 -0.134 0.000 1.074 92 L CA 1.273 55.974 54.840 -0.230 0.000 0.783 92 L CB 0.454 42.478 42.059 -0.057 0.000 0.955 92 L HN 0.218 nan 8.230 nan 0.000 0.460 93 E N -1.898 118.301 120.200 -0.003 0.000 2.336 93 E HA 0.314 4.661 4.350 -0.003 0.000 0.267 93 E C -1.642 174.943 176.600 -0.025 0.000 0.906 93 E CA -0.887 55.531 56.400 0.031 0.000 0.781 93 E CB 1.299 31.030 29.700 0.051 0.000 1.261 93 E HN -0.050 nan 8.360 nan 0.000 0.436 94 Y N 1.448 121.700 120.300 -0.081 0.000 2.299 94 Y HA 0.241 4.790 4.550 -0.002 0.000 0.326 94 Y C -1.612 174.202 175.900 -0.143 0.000 1.164 94 Y CA -1.901 56.022 58.100 -0.294 0.000 1.234 94 Y CB 0.121 38.367 38.460 -0.356 0.000 1.219 94 Y HN 0.286 nan 8.280 nan 0.000 0.497 95 P HA 0.184 nan 4.420 nan 0.000 0.278 95 P C -0.913 176.336 177.300 -0.084 0.000 1.238 95 P CA -0.291 62.747 63.100 -0.103 0.000 0.794 95 P CB 0.713 32.398 31.700 -0.025 0.000 0.955 96 F N 1.104 121.001 119.950 -0.089 0.000 2.529 96 F HA 0.177 4.702 4.527 -0.003 0.000 0.365 96 F C 1.488 177.193 175.800 -0.159 0.000 1.102 96 F CA 0.036 57.927 58.000 -0.182 0.000 1.271 96 F CB 0.633 39.503 39.000 -0.217 0.000 1.120 96 F HN 0.291 nan 8.300 nan 0.000 0.579 97 T N 0.310 114.846 114.554 -0.030 0.000 2.893 97 T HA 0.639 4.987 4.350 -0.003 0.000 0.291 97 T C -0.933 173.659 174.700 -0.180 0.000 1.028 97 T CA -0.857 61.228 62.100 -0.025 0.000 0.995 97 T CB 1.598 70.490 68.868 0.040 0.000 1.051 97 T HN 0.265 nan 8.240 nan 0.000 0.470 98 F N 0.367 120.317 119.950 0.000 0.000 2.507 98 F HA 0.694 5.219 4.527 -0.004 0.000 0.327 98 F C 1.272 177.111 175.800 0.064 0.000 1.068 98 F CA -0.658 57.343 58.000 0.002 0.000 0.965 98 F CB 1.634 40.584 39.000 -0.084 0.000 1.192 98 F HN 0.989 nan 8.300 nan 0.000 0.476 99 G N -0.169 108.817 108.800 0.310 0.000 2.616 99 G HA2 0.310 4.268 3.960 -0.003 0.000 0.268 99 G HA3 0.310 4.268 3.960 -0.003 0.000 0.268 99 G C 0.658 175.765 174.900 0.344 0.000 1.213 99 G CA -0.119 45.131 45.100 0.251 0.000 0.926 99 G HN 0.741 nan 8.290 nan 0.000 0.523 100 S N -1.120 114.729 115.700 0.248 0.000 2.522 100 S HA 0.374 4.842 4.470 -0.003 0.000 0.227 100 S C 1.263 175.990 174.600 0.212 0.000 0.986 100 S CA 0.639 58.982 58.200 0.238 0.000 0.929 100 S CB -0.552 62.736 63.200 0.147 0.000 0.769 100 S HN 2.384 nan 8.310 nan 0.000 0.529 101 G N -0.418 108.461 108.800 0.131 0.000 2.675 101 G HA2 0.070 4.028 3.960 -0.003 0.000 0.686 101 G HA3 0.070 4.028 3.960 -0.003 0.000 0.686 101 G C -0.710 174.162 174.900 -0.047 0.000 1.215 101 G CA -0.566 44.403 45.100 -0.218 0.000 0.777 101 G HN 0.482 nan 8.290 nan 0.000 0.638 102 T N 1.851 116.409 114.554 0.006 0.000 2.840 102 T HA 0.523 4.870 4.350 -0.003 0.000 0.287 102 T C 0.168 174.952 174.700 0.140 0.000 0.991 102 T CA -0.621 61.543 62.100 0.107 0.000 0.964 102 T CB 1.679 70.660 68.868 0.188 0.000 0.954 102 T HN 0.718 nan 8.240 nan 0.000 0.438 103 K N 3.195 123.655 120.400 0.099 0.000 2.234 103 K HA 0.468 4.786 4.320 -0.003 0.000 0.282 103 K C -0.744 175.944 176.600 0.147 0.000 1.039 103 K CA -0.757 55.606 56.287 0.126 0.000 0.928 103 K CB 0.650 33.200 32.500 0.082 0.000 1.039 103 K HN 0.357 nan 8.250 nan 0.000 0.470 104 L N 4.461 125.806 121.223 0.203 0.000 2.276 104 L HA 0.234 4.571 4.340 -0.003 0.000 0.286 104 L C -0.818 176.101 176.870 0.081 0.000 1.061 104 L CA 0.340 55.238 54.840 0.097 0.000 0.807 104 L CB 1.049 43.163 42.059 0.090 0.000 1.177 104 L HN 0.638 nan 8.230 nan 0.000 0.429 105 E N 5.985 126.217 120.200 0.054 0.000 2.171 105 E HA 0.379 4.727 4.350 -0.003 0.000 0.271 105 E C -0.938 175.695 176.600 0.054 0.000 0.916 105 E CA -0.838 55.622 56.400 0.100 0.000 0.774 105 E CB 2.139 31.932 29.700 0.154 0.000 1.128 105 E HN 0.381 nan 8.360 nan 0.000 0.403 106 I N 3.052 123.650 120.570 0.047 0.000 2.325 106 I HA 0.154 4.322 4.170 -0.003 0.000 0.291 106 I C 0.384 176.489 176.117 -0.019 0.000 1.019 106 I CA -0.401 60.884 61.300 -0.024 0.000 1.302 106 I CB 0.602 38.559 38.000 -0.073 0.000 1.401 106 I HN 0.327 nan 8.210 nan 0.000 0.485 107 K N 7.401 127.779 120.400 -0.037 0.000 2.205 107 K HA 0.529 4.847 4.320 -0.003 0.000 0.279 107 K C -0.036 176.417 176.600 -0.245 0.000 1.027 107 K CA -0.490 55.766 56.287 -0.052 0.000 0.932 107 K CB 1.474 33.997 32.500 0.039 0.000 1.032 107 K HN 0.646 nan 8.250 nan 0.000 0.466 108 R N 0.277 120.453 120.500 -0.540 0.000 2.906 108 R HA 0.653 4.991 4.340 -0.003 0.000 0.258 108 R C -1.123 175.001 176.300 -0.295 0.000 1.156 108 R CA -1.127 54.717 56.100 -0.427 0.000 0.996 108 R CB 0.578 30.579 30.300 -0.498 0.000 1.259 108 R HN 0.477 nan 8.270 nan 0.000 0.462 109 A N 0.864 123.605 122.820 -0.132 0.000 2.425 109 A HA 0.202 4.520 4.320 -0.003 0.000 0.242 109 A C -0.542 177.127 177.584 0.143 0.000 1.077 109 A CA -0.235 51.812 52.037 0.017 0.000 0.781 109 A CB -0.143 18.867 19.000 0.016 0.000 1.020 109 A HN 0.649 nan 8.150 nan 0.000 0.494 110 D N 0.278 120.817 120.400 0.231 0.000 2.449 110 D HA 0.410 5.047 4.640 -0.003 0.000 0.236 110 D C 0.086 176.552 176.300 0.276 0.000 1.149 110 D CA 1.504 55.702 54.000 0.331 0.000 0.878 110 D CB 0.800 41.735 40.800 0.225 0.000 1.198 110 D HN 0.743 nan 8.370 nan 0.000 0.446 111 A N 0.979 124.012 122.820 0.355 0.000 2.402 111 A HA 0.642 4.960 4.320 -0.003 0.000 0.291 111 A C -0.339 177.396 177.584 0.251 0.000 1.051 111 A CA -0.692 51.498 52.037 0.257 0.000 0.716 111 A CB 1.320 20.459 19.000 0.231 0.000 1.223 111 A HN 0.545 nan 8.150 nan 0.000 0.425 112 A N 4.164 127.082 122.820 0.164 0.000 2.407 112 A HA 0.695 5.013 4.320 -0.003 0.000 0.248 112 A C -2.201 175.417 177.584 0.057 0.000 1.082 112 A CA -1.160 50.930 52.037 0.089 0.000 0.785 112 A CB -0.290 18.759 19.000 0.081 0.000 1.020 112 A HN 0.599 nan 8.150 nan 0.000 0.489 113 P HA 0.195 nan 4.420 nan 0.000 0.279 113 P C -0.527 176.807 177.300 0.056 0.000 1.239 113 P CA -0.001 63.133 63.100 0.056 0.000 0.789 113 P CB 0.798 32.424 31.700 -0.123 0.000 0.933 114 T N 2.359 116.974 114.554 0.101 0.000 2.728 114 T HA 0.267 4.614 4.350 -0.003 0.000 0.296 114 T C 0.184 174.939 174.700 0.092 0.000 0.940 114 T CA -0.219 61.928 62.100 0.078 0.000 1.013 114 T CB 0.125 69.043 68.868 0.082 0.000 0.912 114 T HN 0.095 nan 8.240 nan 0.000 0.484 115 V N 3.889 123.834 119.914 0.052 0.000 2.394 115 V HA 0.510 4.628 4.120 -0.003 0.000 0.282 115 V C 0.165 176.278 176.094 0.033 0.000 1.031 115 V CA -0.650 61.677 62.300 0.046 0.000 0.881 115 V CB 1.586 33.399 31.823 -0.017 0.000 0.982 115 V HN 0.884 nan 8.190 nan 0.000 0.451 116 S N 5.213 120.957 115.700 0.074 0.000 2.532 116 S HA 0.689 5.157 4.470 -0.003 0.000 0.299 116 S C -0.575 173.940 174.600 -0.142 0.000 1.105 116 S CA -0.401 57.766 58.200 -0.054 0.000 1.018 116 S CB 1.806 65.061 63.200 0.091 0.000 1.021 116 S HN 0.687 nan 8.310 nan 0.000 0.483 117 I N 2.792 123.169 120.570 -0.322 0.000 2.530 117 I HA 0.655 4.823 4.170 -0.003 0.000 0.297 117 I C -1.869 173.969 176.117 -0.466 0.000 1.011 117 I CA -1.105 60.098 61.300 -0.162 0.000 1.107 117 I CB 1.013 39.059 38.000 0.076 0.000 1.285 117 I HN 0.544 nan 8.210 nan 0.000 0.436 118 F N 6.630 126.543 119.950 -0.062 0.000 2.536 118 F HA 0.528 5.053 4.527 -0.003 0.000 0.322 118 F C -2.342 173.267 175.800 -0.318 0.000 1.144 118 F CA -2.124 55.758 58.000 -0.196 0.000 0.924 118 F CB 1.335 40.232 39.000 -0.171 0.000 1.181 118 F HN 0.239 nan 8.300 nan 0.000 0.438 119 P HA 0.210 nan 4.420 nan 0.000 0.272 119 P C -2.550 174.575 177.300 -0.291 0.000 1.240 119 P CA -1.125 61.587 63.100 -0.646 0.000 0.791 119 P CB 0.165 31.336 31.700 -0.882 0.000 0.978 120 P HA 0.014 nan 4.420 nan 0.000 0.266 120 P C -0.212 176.972 177.300 -0.194 0.000 1.195 120 P CA 0.202 63.116 63.100 -0.309 0.000 0.768 120 P CB 0.121 31.514 31.700 -0.511 0.000 0.838 121 S N 0.915 116.528 115.700 -0.144 0.000 2.564 121 S HA 0.069 4.537 4.470 -0.003 0.000 0.278 121 S C 1.406 175.956 174.600 -0.083 0.000 1.333 121 S CA 0.125 58.268 58.200 -0.094 0.000 1.048 121 S CB 0.387 63.538 63.200 -0.081 0.000 0.900 121 S HN 0.475 nan 8.310 nan 0.000 0.505 122 S N 1.343 117.012 115.700 -0.052 0.000 2.400 122 S HA -0.214 4.254 4.470 -0.003 0.000 0.232 122 S C 1.502 176.082 174.600 -0.035 0.000 1.025 122 S CA 1.217 59.397 58.200 -0.033 0.000 0.993 122 S CB -0.739 62.453 63.200 -0.014 0.000 0.808 122 S HN 0.863 nan 8.310 nan 0.000 0.478 123 E N 1.096 121.273 120.200 -0.039 0.000 2.077 123 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 123 E C 2.362 178.934 176.600 -0.045 0.000 0.989 123 E CA 1.277 57.655 56.400 -0.037 0.000 0.800 123 E CB -0.179 29.498 29.700 -0.037 0.000 0.746 123 E HN 0.775 nan 8.360 nan 0.000 0.452 124 Q N 0.233 119.994 119.800 -0.065 0.000 2.123 124 Q HA -0.138 4.199 4.340 -0.003 0.000 0.199 124 Q C 2.230 178.187 176.000 -0.073 0.000 0.966 124 Q CA 0.785 56.542 55.803 -0.076 0.000 0.845 124 Q CB 0.061 28.734 28.738 -0.108 0.000 0.907 124 Q HN 0.307 nan 8.270 nan 0.000 0.439 125 L N 0.480 121.659 121.223 -0.072 0.000 2.046 125 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 125 L C 2.737 179.596 176.870 -0.019 0.000 1.077 125 L CA 1.724 56.536 54.840 -0.047 0.000 0.747 125 L CB -0.832 41.212 42.059 -0.025 0.000 0.896 125 L HN 0.436 nan 8.230 nan 0.000 0.432 126 T N -4.809 109.735 114.554 -0.017 0.000 2.929 126 T HA -0.127 4.221 4.350 -0.003 0.000 0.271 126 T C 1.720 176.412 174.700 -0.013 0.000 1.085 126 T CA 1.403 63.497 62.100 -0.009 0.000 1.125 126 T CB -0.213 68.650 68.868 -0.009 0.000 0.874 126 T HN 0.130 nan 8.240 nan 0.000 0.494 127 S N 0.076 115.763 115.700 -0.022 0.000 2.575 127 S HA 0.448 4.916 4.470 -0.003 0.000 0.215 127 S C 1.647 176.234 174.600 -0.021 0.000 0.966 127 S CA 0.290 58.476 58.200 -0.022 0.000 0.911 127 S CB -0.250 62.931 63.200 -0.030 0.000 0.780 127 S HN 1.008 nan 8.310 nan 0.000 0.514 128 G N 0.893 109.682 108.800 -0.018 0.000 2.143 128 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.249 128 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.249 128 G C 0.191 175.077 174.900 -0.023 0.000 0.981 128 G CA -0.163 44.930 45.100 -0.012 0.000 0.665 128 G HN 0.806 nan 8.290 nan 0.000 0.528 129 G N -1.214 107.558 108.800 -0.048 0.000 2.473 129 G HA2 0.860 4.818 3.960 -0.003 0.000 0.321 129 G HA3 0.860 4.818 3.960 -0.003 0.000 0.321 129 G C -0.311 174.512 174.900 -0.129 0.000 1.200 129 G CA -0.141 44.915 45.100 -0.072 0.000 0.963 129 G HN 1.680 nan 8.290 nan 0.000 0.483 130 A N 0.813 123.531 122.820 -0.171 0.000 3.007 130 A HA 0.639 4.957 4.320 -0.003 0.000 0.314 130 A C -0.148 177.251 177.584 -0.308 0.000 1.153 130 A CA -0.439 51.398 52.037 -0.334 0.000 0.780 130 A CB 0.515 19.263 19.000 -0.420 0.000 1.258 130 A HN 0.655 nan 8.150 nan 0.000 0.460 131 S N 0.710 116.253 115.700 -0.262 0.000 2.475 131 S HA 0.510 4.978 4.470 -0.003 0.000 0.281 131 S C 0.091 174.548 174.600 -0.239 0.000 1.198 131 S CA -0.436 57.629 58.200 -0.226 0.000 1.063 131 S CB 1.409 64.508 63.200 -0.169 0.000 0.972 131 S HN 0.527 nan 8.310 nan 0.000 0.486 132 V N 4.406 124.177 119.914 -0.239 0.000 2.394 132 V HA 0.385 4.503 4.120 -0.003 0.000 0.282 132 V C -0.082 176.010 176.094 -0.005 0.000 1.031 132 V CA -0.604 61.635 62.300 -0.103 0.000 0.881 132 V CB 1.400 33.193 31.823 -0.051 0.000 0.982 132 V HN 0.668 nan 8.190 nan 0.000 0.451 133 V N 4.120 124.089 119.914 0.091 0.000 2.483 133 V HA 0.450 4.568 4.120 -0.003 0.000 0.295 133 V C -0.167 176.021 176.094 0.156 0.000 1.035 133 V CA -0.464 61.862 62.300 0.043 0.000 0.896 133 V CB 1.772 33.439 31.823 -0.261 0.000 0.986 133 V HN 0.993 nan 8.190 nan 0.000 0.447 134 c N 6.262 124.925 118.600 0.105 0.000 2.364 134 c HA 0.725 5.293 4.570 -0.003 0.000 0.324 134 c C -0.922 173.149 174.090 -0.031 0.000 1.234 134 c CA -0.665 55.683 56.329 0.032 0.000 1.417 134 c CB -0.068 42.408 42.510 -0.056 0.000 2.101 134 c HN 0.671 nan 8.230 nan 0.000 0.466 135 F N 5.978 126.050 119.950 0.202 0.000 2.427 135 F HA 0.645 5.170 4.527 -0.004 0.000 0.346 135 F C -0.048 175.818 175.800 0.110 0.000 1.120 135 F CA -0.974 57.121 58.000 0.158 0.000 1.033 135 F CB 1.350 40.475 39.000 0.207 0.000 1.126 135 F HN 0.300 nan 8.300 nan 0.000 0.462 136 L N 4.494 125.909 121.223 0.320 0.000 2.337 136 L HA 0.388 4.726 4.340 -0.003 0.000 0.269 136 L C -0.443 176.653 176.870 0.376 0.000 1.018 136 L CA -0.078 54.904 54.840 0.237 0.000 0.876 136 L CB 0.570 42.692 42.059 0.105 0.000 1.236 136 L HN 0.528 nan 8.230 nan 0.000 0.436 137 N N 1.904 120.778 118.700 0.289 0.000 2.430 137 N HA 0.381 5.119 4.740 -0.003 0.000 0.298 137 N C -0.483 175.142 175.510 0.192 0.000 1.130 137 N CA -0.987 52.192 53.050 0.214 0.000 0.894 137 N CB 0.852 39.397 38.487 0.097 0.000 1.209 137 N HN 0.466 nan 8.380 nan 0.000 0.503 138 N N 0.403 119.134 118.700 0.052 0.000 2.688 138 N HA -0.208 4.530 4.740 -0.003 0.000 0.258 138 N C -1.435 174.132 175.510 0.095 0.000 1.016 138 N CA 0.721 53.772 53.050 0.002 0.000 0.747 138 N CB -1.336 37.163 38.487 0.020 0.000 0.895 138 N HN 0.388 nan 8.380 nan 0.000 0.543 139 F N -1.908 118.103 119.950 0.102 0.000 2.557 139 F HA 0.861 5.386 4.527 -0.004 0.000 0.336 139 F C -0.166 175.813 175.800 0.299 0.000 1.058 139 F CA -1.507 56.535 58.000 0.070 0.000 0.988 139 F CB 1.225 40.100 39.000 -0.209 0.000 1.275 139 F HN 0.029 nan 8.300 nan 0.000 0.488 140 Y N 1.358 121.950 120.300 0.488 0.000 2.474 140 Y HA 0.430 4.977 4.550 -0.004 0.000 0.326 140 Y C -2.962 173.238 175.900 0.501 0.000 1.160 140 Y CA -2.200 56.180 58.100 0.467 0.000 1.056 140 Y CB 2.088 40.712 38.460 0.273 0.000 1.330 140 Y HN 0.551 nan 8.280 nan 0.000 0.447 141 P HA 0.001 nan 4.420 nan 0.000 0.275 141 P C -0.195 177.002 177.300 -0.172 0.000 1.270 141 P CA 0.225 62.789 63.100 -0.893 0.000 0.791 141 P CB 0.712 32.042 31.700 -0.617 0.000 1.089 142 Q N -0.961 118.561 119.800 -0.464 0.000 2.291 142 Q HA -0.046 4.292 4.340 -0.003 0.000 0.205 142 Q C -0.143 175.841 176.000 -0.027 0.000 0.970 142 Q CA 0.970 56.456 55.803 -0.529 0.000 0.876 142 Q CB -0.370 27.656 28.738 -1.186 0.000 0.935 142 Q HN 0.362 nan 8.270 nan 0.000 0.455 143 D N 1.324 121.688 120.400 -0.059 0.000 2.308 143 D HA 0.422 5.060 4.640 -0.003 0.000 0.251 143 D C -0.692 175.634 176.300 0.044 0.000 1.127 143 D CA 0.077 54.059 54.000 -0.031 0.000 0.876 143 D CB 1.691 42.428 40.800 -0.105 0.000 1.176 143 D HN 0.230 nan 8.370 nan 0.000 0.446 144 I N 0.316 120.905 120.570 0.032 0.000 2.841 144 I HA 0.184 4.352 4.170 -0.003 0.000 0.298 144 I C -1.283 174.844 176.117 0.016 0.000 1.304 144 I CA -0.298 60.986 61.300 -0.026 0.000 1.019 144 I CB 2.379 40.187 38.000 -0.320 0.000 1.282 144 I HN 0.146 nan 8.210 nan 0.000 0.432 145 T N 5.292 119.839 114.554 -0.012 0.000 2.824 145 T HA 0.590 4.938 4.350 -0.003 0.000 0.282 145 T C -0.975 173.712 174.700 -0.021 0.000 0.993 145 T CA -0.446 61.663 62.100 0.015 0.000 0.967 145 T CB 1.918 70.788 68.868 0.003 0.000 0.960 145 T HN 0.245 nan 8.240 nan 0.000 0.441 146 V N 2.354 122.267 119.914 -0.002 0.000 2.555 146 V HA 0.751 4.869 4.120 -0.003 0.000 0.302 146 V C -0.080 175.968 176.094 -0.077 0.000 1.038 146 V CA -0.645 61.604 62.300 -0.086 0.000 0.887 146 V CB 1.947 33.709 31.823 -0.102 0.000 0.991 146 V HN 0.896 nan 8.190 nan 0.000 0.434 147 S N 3.515 119.119 115.700 -0.159 0.000 2.521 147 S HA 0.696 5.164 4.470 -0.003 0.000 0.295 147 S C -1.705 172.799 174.600 -0.159 0.000 1.098 147 S CA -0.512 57.641 58.200 -0.078 0.000 0.999 147 S CB 0.925 64.100 63.200 -0.041 0.000 1.034 147 S HN 0.577 nan 8.310 nan 0.000 0.483 148 W N 3.359 124.662 121.300 0.004 0.000 2.478 148 W HA 0.563 5.221 4.660 -0.004 0.000 0.318 148 W C 0.011 176.513 176.519 -0.028 0.000 1.062 148 W CA -0.669 56.678 57.345 0.003 0.000 1.210 148 W CB 1.388 30.862 29.460 0.022 0.000 1.325 148 W HN 0.407 nan 8.180 nan 0.000 0.496 149 K N 4.133 124.659 120.400 0.210 0.000 2.345 149 K HA 0.587 4.905 4.320 -0.003 0.000 0.255 149 K C -0.931 175.649 176.600 -0.034 0.000 0.934 149 K CA -0.810 55.507 56.287 0.050 0.000 0.801 149 K CB 2.136 34.627 32.500 -0.016 0.000 1.137 149 K HN 0.363 nan 8.250 nan 0.000 0.424 150 I N 3.124 123.594 120.570 -0.167 0.000 2.390 150 I HA 0.110 4.277 4.170 -0.003 0.000 0.283 150 I C -0.570 175.303 176.117 -0.407 0.000 1.016 150 I CA -0.317 60.731 61.300 -0.420 0.000 1.151 150 I CB 1.258 38.961 38.000 -0.495 0.000 1.293 150 I HN 0.702 nan 8.210 nan 0.000 0.458 151 D N 5.367 125.542 120.400 -0.376 0.000 2.800 151 D HA -0.183 4.455 4.640 -0.003 0.000 0.232 151 D C 1.129 177.336 176.300 -0.154 0.000 1.137 151 D CA 1.526 55.387 54.000 -0.231 0.000 0.718 151 D CB -0.796 39.904 40.800 -0.166 0.000 1.084 151 D HN 1.116 nan 8.370 nan 0.000 0.432 152 G N -1.078 107.638 108.800 -0.141 0.000 2.320 152 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.242 152 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.242 152 G C 0.496 175.351 174.900 -0.076 0.000 1.033 152 G CA 0.614 45.659 45.100 -0.091 0.000 0.620 152 G HN 1.292 nan 8.290 nan 0.000 0.517 153 A N 0.550 123.314 122.820 -0.094 0.000 2.331 153 A HA 0.665 4.983 4.320 -0.003 0.000 0.283 153 A C 0.305 177.855 177.584 -0.055 0.000 1.142 153 A CA 0.571 52.566 52.037 -0.070 0.000 0.812 153 A CB 0.609 19.563 19.000 -0.076 0.000 1.074 153 A HN 0.655 nan 8.150 nan 0.000 0.497 154 E N 0.735 120.923 120.200 -0.020 0.000 2.360 154 E HA 0.314 4.662 4.350 -0.003 0.000 0.269 154 E C -0.209 176.404 176.600 0.022 0.000 1.022 154 E CA -0.345 56.065 56.400 0.017 0.000 0.887 154 E CB 0.493 30.209 29.700 0.026 0.000 0.990 154 E HN 0.506 nan 8.360 nan 0.000 0.426 155 R N 2.311 122.849 120.500 0.062 0.000 2.562 155 R HA 0.317 4.655 4.340 -0.003 0.000 0.298 155 R C -0.641 175.709 176.300 0.082 0.000 0.961 155 R CA -0.251 55.875 56.100 0.045 0.000 0.881 155 R CB 1.518 31.828 30.300 0.016 0.000 1.159 155 R HN 0.478 nan 8.270 nan 0.000 0.450 156 S N 0.290 116.022 115.700 0.052 0.000 2.670 156 S HA 0.215 4.683 4.470 -0.003 0.000 0.241 156 S C -0.228 174.397 174.600 0.041 0.000 1.077 156 S CA -0.130 58.110 58.200 0.067 0.000 0.899 156 S CB 0.484 63.721 63.200 0.060 0.000 0.835 156 S HN 0.571 nan 8.310 nan 0.000 0.481 157 S N 0.787 116.498 115.700 0.017 0.000 2.565 157 S HA 0.508 4.976 4.470 -0.003 0.000 0.274 157 S C 1.022 175.607 174.600 -0.024 0.000 1.309 157 S CA 0.285 58.488 58.200 0.005 0.000 1.043 157 S CB 1.091 64.295 63.200 0.006 0.000 0.939 157 S HN 0.726 nan 8.310 nan 0.000 0.504 158 G N 1.170 109.953 108.800 -0.029 0.000 2.137 158 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.237 158 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.237 158 G C -0.172 174.664 174.900 -0.107 0.000 1.002 158 G CA -0.138 44.924 45.100 -0.063 0.000 0.702 158 G HN 0.685 nan 8.290 nan 0.000 0.515 159 V N 1.508 121.384 119.914 -0.063 0.000 2.370 159 V HA 0.634 4.752 4.120 -0.003 0.000 0.283 159 V C 0.551 176.646 176.094 0.002 0.000 1.023 159 V CA -0.663 61.605 62.300 -0.054 0.000 0.857 159 V CB 1.628 33.486 31.823 0.057 0.000 0.985 159 V HN 0.313 nan 8.190 nan 0.000 0.443 160 L N 5.386 126.600 121.223 -0.014 0.000 2.305 160 L HA 0.607 4.945 4.340 -0.003 0.000 0.284 160 L C -0.400 176.444 176.870 -0.044 0.000 1.013 160 L CA -0.474 54.356 54.840 -0.016 0.000 0.819 160 L CB 1.365 43.404 42.059 -0.033 0.000 1.227 160 L HN 0.538 nan 8.230 nan 0.000 0.417 161 N N 1.677 120.309 118.700 -0.113 0.000 2.362 161 N HA 0.515 5.252 4.740 -0.003 0.000 0.298 161 N C -1.038 174.068 175.510 -0.673 0.000 1.048 161 N CA -0.301 52.508 53.050 -0.400 0.000 0.858 161 N CB 2.354 40.583 38.487 -0.431 0.000 1.218 161 N HN 0.482 nan 8.380 nan 0.000 0.488 162 S N 1.406 116.611 115.700 -0.826 0.000 2.540 162 S HA 0.681 5.149 4.470 -0.003 0.000 0.275 162 S C -1.782 172.459 174.600 -0.597 0.000 1.123 162 S CA -0.718 57.159 58.200 -0.538 0.000 0.907 162 S CB 0.785 63.896 63.200 -0.150 0.000 1.081 162 S HN 0.410 nan 8.310 nan 0.000 0.476 163 W N 2.780 124.159 121.300 0.132 0.000 2.819 163 W HA 0.387 5.045 4.660 -0.004 0.000 0.337 163 W C 0.298 176.889 176.519 0.121 0.000 1.077 163 W CA -0.794 56.640 57.345 0.149 0.000 1.226 163 W CB 1.578 31.130 29.460 0.152 0.000 1.419 163 W HN 0.784 nan 8.180 nan 0.000 0.502 164 T N -1.490 113.248 114.554 0.308 0.000 2.881 164 T HA 0.296 4.644 4.350 -0.003 0.000 0.278 164 T C 0.005 174.837 174.700 0.220 0.000 0.982 164 T CA -0.580 61.633 62.100 0.188 0.000 0.989 164 T CB 1.846 70.764 68.868 0.084 0.000 1.058 164 T HN 0.202 nan 8.240 nan 0.000 0.529 165 D N 0.335 120.812 120.400 0.128 0.000 2.411 165 D HA 0.133 4.771 4.640 -0.003 0.000 0.251 165 D C 0.200 176.464 176.300 -0.059 0.000 1.201 165 D CA -0.355 53.713 54.000 0.113 0.000 0.996 165 D CB 0.729 41.571 40.800 0.070 0.000 1.101 165 D HN 0.671 nan 8.370 nan 0.000 0.504 166 Q N 0.912 120.594 119.800 -0.198 0.000 2.274 166 Q HA -0.025 4.313 4.340 -0.003 0.000 0.280 166 Q C -0.720 175.096 176.000 -0.307 0.000 1.047 166 Q CA -0.038 55.399 55.803 -0.611 0.000 0.907 166 Q CB 0.493 28.912 28.738 -0.532 0.000 1.171 166 Q HN 0.262 nan 8.270 nan 0.000 0.381 167 D N 1.342 121.551 120.400 -0.319 0.000 2.458 167 D HA -0.053 4.585 4.640 -0.003 0.000 0.243 167 D C 0.802 177.022 176.300 -0.134 0.000 1.146 167 D CA 0.525 54.418 54.000 -0.178 0.000 0.877 167 D CB 0.850 41.552 40.800 -0.163 0.000 1.176 167 D HN 0.601 nan 8.370 nan 0.000 0.461 168 S N 1.344 116.996 115.700 -0.080 0.000 2.515 168 S HA -0.078 4.390 4.470 -0.003 0.000 0.231 168 S C 1.440 176.012 174.600 -0.047 0.000 0.987 168 S CA 0.533 58.704 58.200 -0.048 0.000 0.936 168 S CB 0.238 63.428 63.200 -0.017 0.000 0.766 168 S HN 0.309 nan 8.310 nan 0.000 0.528 169 S N 1.945 117.610 115.700 -0.059 0.000 2.620 169 S HA 0.073 4.541 4.470 -0.003 0.000 0.234 169 S C 1.206 175.766 174.600 -0.066 0.000 1.064 169 S CA 0.546 58.715 58.200 -0.051 0.000 0.920 169 S CB -0.084 63.091 63.200 -0.042 0.000 0.826 169 S HN 0.842 nan 8.310 nan 0.000 0.557 170 D N 0.563 120.915 120.400 -0.080 0.000 2.369 170 D HA 0.227 4.865 4.640 -0.003 0.000 0.211 170 D C 0.180 176.406 176.300 -0.123 0.000 1.077 170 D CA 0.334 54.282 54.000 -0.086 0.000 0.842 170 D CB -0.204 40.556 40.800 -0.067 0.000 0.947 170 D HN 0.064 nan 8.370 nan 0.000 0.509 171 S N -0.923 114.687 115.700 -0.151 0.000 3.521 171 S HA -0.191 4.277 4.470 -0.003 0.000 0.328 171 S C 0.592 175.056 174.600 -0.226 0.000 1.165 171 S CA 1.075 59.153 58.200 -0.203 0.000 0.941 171 S CB -2.699 60.376 63.200 -0.208 0.000 0.951 171 S HN 0.841 nan 8.310 nan 0.000 0.539 172 T N -1.641 112.782 114.554 -0.218 0.000 2.910 172 T HA 0.780 5.128 4.350 -0.003 0.000 0.279 172 T C -0.339 174.090 174.700 -0.451 0.000 0.989 172 T CA -0.663 61.338 62.100 -0.166 0.000 0.968 172 T CB 1.073 69.894 68.868 -0.079 0.000 1.135 172 T HN 0.178 nan 8.240 nan 0.000 0.562 173 Y N -0.977 119.094 120.300 -0.381 0.000 2.570 173 Y HA 0.676 5.224 4.550 -0.004 0.000 0.345 173 Y C 0.315 175.704 175.900 -0.853 0.000 1.014 173 Y CA -0.830 56.940 58.100 -0.550 0.000 1.063 173 Y CB 2.771 40.854 38.460 -0.628 0.000 1.272 173 Y HN 0.796 nan 8.280 nan 0.000 0.477 174 S N 2.226 117.789 115.700 -0.229 0.000 2.588 174 S HA 0.706 5.174 4.470 -0.003 0.000 0.275 174 S C -1.417 173.348 174.600 0.274 0.000 1.130 174 S CA -0.896 57.313 58.200 0.015 0.000 0.855 174 S CB 2.102 65.311 63.200 0.015 0.000 1.116 174 S HN 0.648 nan 8.310 nan 0.000 0.472 175 M N 1.915 121.744 119.600 0.380 0.000 2.484 175 M HA 0.622 5.100 4.480 -0.003 0.000 0.289 175 M C -1.575 174.829 176.300 0.174 0.000 1.206 175 M CA -0.341 55.089 55.300 0.217 0.000 0.892 175 M CB 2.129 34.896 32.600 0.279 0.000 1.712 175 M HN 0.642 nan 8.290 nan 0.000 0.462 176 S N 1.963 117.684 115.700 0.036 0.000 2.502 176 S HA 0.708 5.176 4.470 -0.003 0.000 0.304 176 S C -1.456 173.136 174.600 -0.014 0.000 1.097 176 S CA -0.415 57.876 58.200 0.153 0.000 1.045 176 S CB 1.732 65.064 63.200 0.220 0.000 1.019 176 S HN 0.718 nan 8.310 nan 0.000 0.481 177 S N 3.083 118.826 115.700 0.071 0.000 2.647 177 S HA 0.669 5.136 4.470 -0.003 0.000 0.300 177 S C -1.127 173.651 174.600 0.296 0.000 1.129 177 S CA -0.396 57.902 58.200 0.163 0.000 1.029 177 S CB 1.274 64.611 63.200 0.228 0.000 1.007 177 S HN 0.755 nan 8.310 nan 0.000 0.484 178 T N 4.910 119.554 114.554 0.150 0.000 2.812 178 T HA 0.432 4.780 4.350 -0.003 0.000 0.282 178 T C -0.905 173.653 174.700 -0.235 0.000 0.990 178 T CA -0.409 61.688 62.100 -0.005 0.000 0.960 178 T CB 1.092 69.921 68.868 -0.064 0.000 0.948 178 T HN 0.527 nan 8.240 nan 0.000 0.438 179 L N 5.096 125.957 121.223 -0.603 0.000 2.261 179 L HA 0.488 4.826 4.340 -0.003 0.000 0.289 179 L C 0.466 177.090 176.870 -0.410 0.000 1.059 179 L CA -0.127 54.233 54.840 -0.800 0.000 0.816 179 L CB 0.482 41.675 42.059 -1.443 0.000 1.191 179 L HN 0.739 nan 8.230 nan 0.000 0.431 180 T N 4.380 118.776 114.554 -0.264 0.000 2.728 180 T HA 0.655 5.003 4.350 -0.003 0.000 0.296 180 T C -0.098 174.530 174.700 -0.118 0.000 0.940 180 T CA -0.574 61.426 62.100 -0.167 0.000 1.013 180 T CB 0.291 69.091 68.868 -0.114 0.000 0.912 180 T HN 0.503 nan 8.240 nan 0.000 0.484 181 L N 2.570 123.734 121.223 -0.098 0.000 2.303 181 L HA 0.712 5.050 4.340 -0.003 0.000 0.256 181 L C 0.727 177.587 176.870 -0.016 0.000 1.034 181 L CA -1.362 53.464 54.840 -0.023 0.000 0.832 181 L CB 2.492 44.578 42.059 0.046 0.000 1.403 181 L HN 0.820 nan 8.230 nan 0.000 0.419 182 T N -3.535 111.037 114.554 0.031 0.000 2.934 182 T HA 0.231 4.579 4.350 -0.003 0.000 0.283 182 T C 0.708 175.449 174.700 0.068 0.000 1.005 182 T CA -0.728 61.388 62.100 0.027 0.000 1.041 182 T CB 1.870 70.757 68.868 0.031 0.000 1.042 182 T HN 0.677 nan 8.240 nan 0.000 0.505 183 K N 0.442 120.873 120.400 0.051 0.000 2.103 183 K HA -0.193 4.125 4.320 -0.003 0.000 0.207 183 K C 1.346 178.031 176.600 0.141 0.000 1.048 183 K CA 1.864 58.212 56.287 0.101 0.000 0.930 183 K CB -0.267 32.269 32.500 0.059 0.000 0.716 183 K HN 0.631 nan 8.250 nan 0.000 0.444 184 D N 0.859 121.310 120.400 0.085 0.000 2.084 184 D HA -0.173 4.465 4.640 -0.003 0.000 0.194 184 D C 1.817 178.164 176.300 0.078 0.000 0.990 184 D CA 1.416 55.454 54.000 0.064 0.000 0.826 184 D CB -0.222 40.600 40.800 0.037 0.000 0.971 184 D HN 0.407 nan 8.370 nan 0.000 0.453 185 E N -0.088 120.176 120.200 0.106 0.000 2.058 185 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 185 E C 2.149 178.895 176.600 0.242 0.000 0.997 185 E CA 0.807 57.297 56.400 0.150 0.000 0.801 185 E CB -0.356 29.444 29.700 0.167 0.000 0.746 185 E HN 0.310 nan 8.360 nan 0.000 0.450 186 Y N 1.973 122.349 120.300 0.127 0.000 2.193 186 Y HA -0.247 4.301 4.550 -0.003 0.000 0.285 186 Y C 1.721 177.738 175.900 0.194 0.000 1.166 186 Y CA 1.813 60.013 58.100 0.166 0.000 1.181 186 Y CB -0.017 38.454 38.460 0.019 0.000 0.976 186 Y HN 0.009 nan 8.280 nan 0.000 0.520 187 E N -0.733 119.477 120.200 0.017 0.000 2.435 187 E HA -0.061 4.287 4.350 -0.003 0.000 0.195 187 E C 1.982 178.504 176.600 -0.130 0.000 1.029 187 E CA 0.164 56.504 56.400 -0.100 0.000 0.865 187 E CB 0.030 29.726 29.700 -0.006 0.000 0.833 187 E HN 0.487 nan 8.360 nan 0.000 0.510 188 R N 0.072 120.465 120.500 -0.179 0.000 2.235 188 R HA 0.026 4.364 4.340 -0.003 0.000 0.213 188 R C 0.612 176.564 176.300 -0.580 0.000 1.059 188 R CA 0.643 56.515 56.100 -0.380 0.000 0.997 188 R CB 0.101 30.096 30.300 -0.509 0.000 0.884 188 R HN 0.173 nan 8.270 nan 0.000 0.462 189 H N -2.345 116.685 119.070 -0.067 0.000 2.797 189 H HA 0.256 4.810 4.556 -0.003 0.000 0.362 189 H C 0.225 175.464 175.328 -0.149 0.000 1.183 189 H CA -0.637 55.331 56.048 -0.135 0.000 1.197 189 H CB 2.107 31.739 29.762 -0.218 0.000 1.835 189 H HN -0.193 nan 8.280 nan 0.000 0.567 190 S N -0.196 115.460 115.700 -0.072 0.000 2.930 190 S HA 0.044 4.512 4.470 -0.003 0.000 0.253 190 S C 0.459 174.970 174.600 -0.149 0.000 1.083 190 S CA 0.071 58.230 58.200 -0.067 0.000 0.836 190 S CB 0.351 63.521 63.200 -0.050 0.000 0.814 190 S HN 0.469 nan 8.310 nan 0.000 0.467 191 S N 0.975 116.487 115.700 -0.313 0.000 2.457 191 S HA 0.641 5.109 4.470 -0.003 0.000 0.289 191 S C -1.742 172.464 174.600 -0.658 0.000 1.163 191 S CA -0.352 57.635 58.200 -0.354 0.000 1.078 191 S CB 0.209 63.273 63.200 -0.225 0.000 0.987 191 S HN 0.401 nan 8.310 nan 0.000 0.482 192 Y N 2.367 122.405 120.300 -0.436 0.000 2.350 192 Y HA 0.432 4.980 4.550 -0.004 0.000 0.338 192 Y C 0.478 176.289 175.900 -0.149 0.000 0.961 192 Y CA -0.628 57.290 58.100 -0.304 0.000 1.100 192 Y CB 2.287 40.453 38.460 -0.490 0.000 1.179 192 Y HN 0.460 nan 8.280 nan 0.000 0.454 193 T N 2.473 117.102 114.554 0.124 0.000 2.848 193 T HA 0.282 4.630 4.350 -0.003 0.000 0.285 193 T C -1.319 173.344 174.700 -0.062 0.000 0.995 193 T CA -0.554 61.573 62.100 0.044 0.000 0.970 193 T CB 1.080 69.928 68.868 -0.033 0.000 0.976 193 T HN 0.723 nan 8.240 nan 0.000 0.441 194 c N 4.048 122.493 118.600 -0.259 0.000 2.251 194 c HA 0.610 5.178 4.570 -0.003 0.000 0.323 194 c C 0.063 173.936 174.090 -0.362 0.000 1.241 194 c CA -0.461 55.482 56.329 -0.644 0.000 1.601 194 c CB -0.939 41.181 42.510 -0.648 0.000 2.251 194 c HN 1.006 nan 8.230 nan 0.000 0.488 195 E N 4.183 124.174 120.200 -0.348 0.000 2.165 195 E HA 0.673 5.021 4.350 -0.003 0.000 0.266 195 E C -0.798 175.688 176.600 -0.191 0.000 0.889 195 E CA -0.287 55.991 56.400 -0.204 0.000 0.756 195 E CB 1.562 31.179 29.700 -0.138 0.000 1.131 195 E HN 0.876 nan 8.360 nan 0.000 0.411 196 A N 3.463 126.194 122.820 -0.148 0.000 2.330 196 A HA 0.573 4.891 4.320 -0.003 0.000 0.327 196 A C -0.604 176.930 177.584 -0.082 0.000 1.155 196 A CA -0.582 51.377 52.037 -0.130 0.000 0.803 196 A CB 1.799 20.706 19.000 -0.154 0.000 1.208 196 A HN 0.549 nan 8.150 nan 0.000 0.477 197 T N 3.010 117.526 114.554 -0.064 0.000 2.791 197 T HA 0.497 4.845 4.350 -0.003 0.000 0.288 197 T C -0.737 173.964 174.700 0.002 0.000 0.999 197 T CA -0.076 62.005 62.100 -0.032 0.000 0.952 197 T CB 0.064 68.911 68.868 -0.035 0.000 0.938 197 T HN 0.700 nan 8.240 nan 0.000 0.444 198 H N 2.203 121.204 119.070 -0.115 0.000 2.895 198 H HA 0.272 4.825 4.556 -0.004 0.000 0.373 198 H C 0.740 176.024 175.328 -0.073 0.000 1.174 198 H CA -0.828 55.144 56.048 -0.126 0.000 1.144 198 H CB 1.874 31.531 29.762 -0.175 0.000 1.793 198 H HN 0.528 nan 8.280 nan 0.000 0.551 199 K N 0.455 120.510 120.400 -0.575 0.000 2.281 199 K HA -0.107 4.211 4.320 -0.003 0.000 0.203 199 K C 1.214 177.733 176.600 -0.136 0.000 1.046 199 K CA 2.175 58.266 56.287 -0.327 0.000 0.938 199 K CB -0.339 31.941 32.500 -0.366 0.000 0.737 199 K HN 0.489 nan 8.250 nan 0.000 0.458 200 T N -2.839 111.721 114.554 0.011 0.000 3.160 200 T HA 0.049 4.397 4.350 -0.003 0.000 0.257 200 T C 0.536 175.287 174.700 0.086 0.000 1.147 200 T CA 0.085 62.266 62.100 0.135 0.000 1.064 200 T CB -0.065 68.979 68.868 0.293 0.000 0.949 200 T HN 0.174 nan 8.240 nan 0.000 0.526 201 S N -0.176 115.557 115.700 0.054 0.000 2.540 201 S HA 0.466 4.934 4.470 -0.003 0.000 0.275 201 S C 0.951 175.554 174.600 0.004 0.000 1.123 201 S CA -0.414 57.804 58.200 0.030 0.000 0.907 201 S CB 1.747 64.966 63.200 0.033 0.000 1.081 201 S HN 0.307 nan 8.310 nan 0.000 0.476 202 T N 1.253 115.807 114.554 -0.000 0.000 2.851 202 T HA 0.095 4.443 4.350 -0.003 0.000 0.262 202 T C 1.050 175.743 174.700 -0.011 0.000 1.043 202 T CA 0.807 62.902 62.100 -0.009 0.000 1.140 202 T CB -0.456 68.408 68.868 -0.007 0.000 0.872 202 T HN 0.750 nan 8.240 nan 0.000 0.446 203 S N 1.980 117.675 115.700 -0.008 0.000 2.617 203 S HA 0.561 5.029 4.470 -0.003 0.000 0.283 203 S C -3.068 171.523 174.600 -0.015 0.000 1.189 203 S CA -1.783 56.410 58.200 -0.013 0.000 1.036 203 S CB 1.049 64.243 63.200 -0.011 0.000 1.014 203 S HN -0.025 nan 8.310 nan 0.000 0.522 204 P HA 0.163 nan 4.420 nan 0.000 0.266 204 P C -0.622 176.656 177.300 -0.036 0.000 1.195 204 P CA -0.261 62.819 63.100 -0.034 0.000 0.768 204 P CB 0.209 31.884 31.700 -0.043 0.000 0.838 205 I N 2.594 123.137 120.570 -0.046 0.000 2.416 205 I HA 0.173 4.341 4.170 -0.003 0.000 0.288 205 I C 0.610 176.687 176.117 -0.066 0.000 1.051 205 I CA 0.507 61.779 61.300 -0.047 0.000 1.375 205 I CB -0.030 37.937 38.000 -0.054 0.000 1.407 205 I HN 0.227 nan 8.210 nan 0.000 0.516 206 T N 7.002 121.524 114.554 -0.054 0.000 2.824 206 T HA 0.496 4.844 4.350 -0.003 0.000 0.282 206 T C -0.090 174.580 174.700 -0.050 0.000 0.993 206 T CA -0.841 61.221 62.100 -0.063 0.000 0.967 206 T CB 1.951 70.789 68.868 -0.050 0.000 0.960 206 T HN 0.307 nan 8.240 nan 0.000 0.441 207 K N 2.363 122.727 120.400 -0.060 0.000 2.482 207 K HA 0.733 5.051 4.320 -0.003 0.000 0.251 207 K C -0.777 175.829 176.600 0.011 0.000 0.936 207 K CA -0.686 55.586 56.287 -0.025 0.000 0.791 207 K CB 2.228 34.704 32.500 -0.040 0.000 1.213 207 K HN 0.856 nan 8.250 nan 0.000 0.428 208 S N 1.134 116.872 115.700 0.064 0.000 2.656 208 S HA 0.845 5.313 4.470 -0.003 0.000 0.273 208 S C -0.914 173.812 174.600 0.210 0.000 1.168 208 S CA -0.918 57.343 58.200 0.100 0.000 0.817 208 S CB 1.516 64.714 63.200 -0.003 0.000 1.146 208 S HN 0.522 nan 8.310 nan 0.000 0.475 209 F N -1.297 118.723 119.950 0.116 0.000 2.745 209 F HA 0.746 5.271 4.527 -0.004 0.000 0.316 209 F C -1.813 174.085 175.800 0.163 0.000 1.155 209 F CA -1.010 57.057 58.000 0.112 0.000 0.937 209 F CB 1.037 40.101 39.000 0.106 0.000 1.361 209 F HN 0.551 nan 8.300 nan 0.000 0.472 210 N N 1.582 120.422 118.700 0.232 0.000 2.354 210 N HA 0.285 5.023 4.740 -0.003 0.000 0.287 210 N C 0.396 176.092 175.510 0.311 0.000 1.016 210 N CA -0.685 52.435 53.050 0.116 0.000 0.871 210 N CB 2.632 41.161 38.487 0.071 0.000 1.299 210 N HN 0.883 nan 8.380 nan 0.000 0.482 211 R N 2.261 122.921 120.500 0.267 0.000 2.113 211 R HA -0.121 4.217 4.340 -0.003 0.000 0.244 211 R C 1.240 177.640 176.300 0.167 0.000 1.142 211 R CA 1.851 58.106 56.100 0.258 0.000 0.953 211 R CB -0.437 29.827 30.300 -0.059 0.000 0.860 211 R HN 0.638 nan 8.270 nan 0.000 0.438 212 G N 0.474 109.331 108.800 0.096 0.000 3.324 212 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.232 212 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.232 212 G C -0.717 174.234 174.900 0.084 0.000 1.213 212 G CA 0.193 45.334 45.100 0.068 0.000 1.637 212 G HN 0.486 nan 8.290 nan 0.000 0.572 213 E N 0.000 120.272 120.200 0.120 0.000 2.725 213 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 213 E CA 0.000 56.463 56.400 0.105 0.000 0.976 213 E CB 0.000 29.770 29.700 0.117 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440