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 1qyg_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 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.815 40.800 0.026 0.000 0.688 2 I N 0.889 121.473 120.570 0.023 0.000 2.474 2 I HA 0.264 4.432 4.170 -0.004 0.000 0.287 2 I C 0.118 176.252 176.117 0.028 0.000 1.048 2 I CA -0.595 60.719 61.300 0.024 0.000 1.383 2 I CB 0.941 38.950 38.000 0.015 0.000 1.412 2 I HN -0.011 nan 8.210 nan 0.000 0.531 3 V N 7.115 127.050 119.914 0.036 0.000 2.394 3 V HA 0.346 4.464 4.120 -0.004 0.000 0.282 3 V C 0.216 176.339 176.094 0.048 0.000 1.031 3 V CA -0.613 61.714 62.300 0.045 0.000 0.881 3 V CB 1.437 33.289 31.823 0.047 0.000 0.982 3 V HN 0.552 nan 8.190 nan 0.000 0.451 4 M N 3.738 123.370 119.600 0.053 0.000 2.205 4 M HA 0.457 4.935 4.480 -0.004 0.000 0.344 4 M C -0.150 176.200 176.300 0.083 0.000 1.085 4 M CA -0.152 55.180 55.300 0.053 0.000 1.001 4 M CB 1.224 33.841 32.600 0.028 0.000 1.626 4 M HN 0.556 nan 8.290 nan 0.000 0.442 5 T N 3.671 118.279 114.554 0.091 0.000 2.792 5 T HA 0.500 4.848 4.350 -0.004 0.000 0.280 5 T C -0.289 174.485 174.700 0.123 0.000 0.990 5 T CA -0.583 61.577 62.100 0.101 0.000 0.960 5 T CB 1.377 70.297 68.868 0.088 0.000 0.939 5 T HN 0.487 nan 8.240 nan 0.000 0.439 6 Q N 1.819 121.698 119.800 0.132 0.000 2.454 6 Q HA 0.508 4.846 4.340 -0.004 0.000 0.255 6 Q C 0.846 176.921 176.000 0.126 0.000 1.034 6 Q CA -0.629 55.270 55.803 0.160 0.000 0.736 6 Q CB 1.604 30.454 28.738 0.188 0.000 1.210 6 Q HN 0.855 nan 8.270 nan 0.000 0.500 7 A N 2.581 125.470 122.820 0.115 0.000 1.842 7 A HA -0.062 4.255 4.320 -0.004 0.000 0.217 7 A C 1.128 178.760 177.584 0.080 0.000 1.206 7 A CA 1.474 53.563 52.037 0.086 0.000 0.630 7 A CB -0.663 18.384 19.000 0.077 0.000 0.839 7 A HN 0.731 nan 8.150 nan 0.000 0.447 8 A N 0.637 123.508 122.820 0.085 0.000 2.537 8 A HA 0.365 4.682 4.320 -0.004 0.000 0.260 8 A C -0.787 176.840 177.584 0.073 0.000 1.082 8 A CA -0.256 51.825 52.037 0.072 0.000 0.765 8 A CB -0.120 18.924 19.000 0.073 0.000 1.019 8 A HN 0.441 nan 8.150 nan 0.000 0.507 9 P HA -0.014 nan 4.420 nan 0.000 0.227 9 P C 0.224 177.553 177.300 0.049 0.000 1.161 9 P CA 1.297 64.426 63.100 0.048 0.000 0.788 9 P CB 0.111 31.831 31.700 0.034 0.000 0.822 10 S N -1.820 113.910 115.700 0.050 0.000 2.588 10 S HA 0.538 5.005 4.470 -0.004 0.000 0.269 10 S C -1.416 173.210 174.600 0.043 0.000 1.157 10 S CA -0.793 57.440 58.200 0.054 0.000 0.824 10 S CB 2.160 65.390 63.200 0.049 0.000 1.126 10 S HN -0.078 nan 8.310 nan 0.000 0.464 11 V N 2.032 121.966 119.914 0.034 0.000 2.668 11 V HA 0.766 4.884 4.120 -0.004 0.000 0.304 11 V C -2.885 173.203 176.094 -0.010 0.000 1.071 11 V CA -1.921 60.382 62.300 0.005 0.000 0.894 11 V CB 2.360 34.173 31.823 -0.018 0.000 1.008 11 V HN 0.937 nan 8.190 nan 0.000 0.425 12 P HA 0.520 nan 4.420 nan 0.000 0.290 12 P C -1.362 175.916 177.300 -0.037 0.000 1.276 12 P CA -0.265 62.840 63.100 0.009 0.000 0.808 12 P CB 1.970 33.693 31.700 0.039 0.000 0.966 13 V N 1.533 121.412 119.914 -0.059 0.000 2.932 13 V HA 0.399 4.516 4.120 -0.004 0.000 0.307 13 V C 0.108 176.143 176.094 -0.098 0.000 1.147 13 V CA -0.585 61.651 62.300 -0.108 0.000 0.951 13 V CB 2.131 33.828 31.823 -0.210 0.000 1.031 13 V HN 0.613 nan 8.190 nan 0.000 0.426 14 T N 4.261 118.759 114.554 -0.093 0.000 2.829 14 T HA 0.545 4.892 4.350 -0.004 0.000 0.282 14 T C -2.684 171.955 174.700 -0.102 0.000 0.990 14 T CA -1.876 60.171 62.100 -0.088 0.000 1.028 14 T CB 1.572 70.401 68.868 -0.066 0.000 0.951 14 T HN 0.448 nan 8.240 nan 0.000 0.460 15 P HA 0.216 nan 4.420 nan 0.000 0.265 15 P C 0.945 178.197 177.300 -0.080 0.000 1.187 15 P CA 1.159 64.203 63.100 -0.094 0.000 0.766 15 P CB 0.307 31.959 31.700 -0.080 0.000 0.820 16 G N 1.291 110.044 108.800 -0.079 0.000 2.268 16 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.240 16 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.240 16 G C 0.186 175.044 174.900 -0.069 0.000 1.010 16 G CA 0.355 45.416 45.100 -0.065 0.000 0.618 16 G HN 0.697 nan 8.290 nan 0.000 0.516 17 E N 1.016 121.166 120.200 -0.083 0.000 2.280 17 E HA 0.664 5.011 4.350 -0.004 0.000 0.261 17 E C 0.475 177.021 176.600 -0.090 0.000 1.088 17 E CA -0.092 56.261 56.400 -0.078 0.000 0.915 17 E CB 1.183 30.838 29.700 -0.075 0.000 1.141 17 E HN 0.589 nan 8.360 nan 0.000 0.433 18 S N 0.470 116.127 115.700 -0.070 0.000 2.610 18 S HA 0.559 5.027 4.470 -0.004 0.000 0.273 18 S C -0.278 174.280 174.600 -0.069 0.000 1.274 18 S CA -0.831 57.334 58.200 -0.059 0.000 1.023 18 S CB 1.695 64.869 63.200 -0.043 0.000 0.962 18 S HN 0.512 nan 8.310 nan 0.000 0.523 19 V N 0.927 120.816 119.914 -0.041 0.000 3.178 19 V HA 0.772 4.889 4.120 -0.004 0.000 0.302 19 V C -1.105 175.016 176.094 0.044 0.000 1.262 19 V CA -0.352 61.916 62.300 -0.054 0.000 1.030 19 V CB 2.441 34.145 31.823 -0.199 0.000 1.074 19 V HN 1.370 nan 8.190 nan 0.000 0.438 20 S N 5.488 121.194 115.700 0.010 0.000 2.568 20 S HA 0.853 5.321 4.470 -0.004 0.000 0.293 20 S C -1.304 173.305 174.600 0.014 0.000 1.089 20 S CA -0.820 57.388 58.200 0.014 0.000 0.945 20 S CB 2.070 65.265 63.200 -0.007 0.000 1.077 20 S HN 0.581 nan 8.310 nan 0.000 0.485 21 I N 2.412 122.973 120.570 -0.016 0.000 2.498 21 I HA 0.523 4.691 4.170 -0.004 0.000 0.290 21 I C 0.240 176.428 176.117 0.119 0.000 1.032 21 I CA -0.510 60.814 61.300 0.039 0.000 1.073 21 I CB 1.852 39.861 38.000 0.014 0.000 1.251 21 I HN 0.998 nan 8.210 nan 0.000 0.426 22 S N 4.726 120.565 115.700 0.231 0.000 2.593 22 S HA 0.775 5.242 4.470 -0.004 0.000 0.297 22 S C -0.541 174.322 174.600 0.438 0.000 1.112 22 S CA -0.625 57.770 58.200 0.324 0.000 1.043 22 S CB 2.221 65.533 63.200 0.187 0.000 1.054 22 S HN 0.786 nan 8.310 nan 0.000 0.516 23 c N 2.303 121.176 118.600 0.455 0.000 2.783 23 c HA 0.799 5.367 4.570 -0.004 0.000 0.312 23 c C -1.073 173.188 174.090 0.286 0.000 1.182 23 c CA -0.433 56.084 56.329 0.313 0.000 1.432 23 c CB 0.967 43.561 42.510 0.141 0.000 1.933 23 c HN 1.119 nan 8.230 nan 0.000 0.473 24 R N 2.699 123.321 120.500 0.203 0.000 2.744 24 R HA 0.716 5.053 4.340 -0.004 0.000 0.279 24 R C -0.622 175.779 176.300 0.169 0.000 0.977 24 R CA -0.286 55.926 56.100 0.186 0.000 0.906 24 R CB 2.509 32.874 30.300 0.107 0.000 1.197 24 R HN 0.909 nan 8.270 nan 0.000 0.463 25 S N -0.565 115.253 115.700 0.197 0.000 2.664 25 S HA 0.222 4.690 4.470 -0.004 0.000 0.304 25 S C 0.787 175.445 174.600 0.097 0.000 1.099 25 S CA -0.689 57.592 58.200 0.135 0.000 1.003 25 S CB 1.823 65.118 63.200 0.159 0.000 1.092 25 S HN 0.673 nan 8.310 nan 0.000 0.525 26 S N 0.031 115.773 115.700 0.069 0.000 2.524 26 S HA 0.176 4.644 4.470 -0.004 0.000 0.216 26 S C 0.882 175.512 174.600 0.050 0.000 0.987 26 S CA 0.384 58.617 58.200 0.054 0.000 0.909 26 S CB -0.347 62.880 63.200 0.044 0.000 0.781 26 S HN 0.612 nan 8.310 nan 0.000 0.521 27 S N 1.584 117.295 115.700 0.018 0.000 2.761 27 S HA 0.089 4.557 4.470 -0.004 0.000 0.273 27 S C 1.163 175.745 174.600 -0.029 0.000 1.073 27 S CA 0.150 58.348 58.200 -0.003 0.000 1.048 27 S CB -0.191 63.000 63.200 -0.015 0.000 0.955 27 S HN 0.682 nan 8.310 nan 0.000 0.500 28 N N 2.285 120.945 118.700 -0.067 0.000 2.571 28 N HA 0.152 4.890 4.740 -0.004 0.000 0.189 28 N C 1.200 176.590 175.510 -0.201 0.000 1.154 28 N CA 1.351 54.297 53.050 -0.173 0.000 0.907 28 N CB -0.490 37.825 38.487 -0.288 0.000 0.977 28 N HN 0.500 nan 8.380 nan 0.000 0.449 29 G N -1.692 107.080 108.800 -0.047 0.000 2.195 29 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.246 29 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.246 29 G C -0.185 174.843 174.900 0.214 0.000 0.984 29 G CA 0.126 45.260 45.100 0.056 0.000 0.633 29 G HN 0.480 nan 8.290 nan 0.000 0.525 30 Y N 0.686 121.005 120.300 0.031 0.000 2.354 30 Y HA 0.548 5.096 4.550 -0.004 0.000 0.322 30 Y C 0.668 176.518 175.900 -0.084 0.000 1.253 30 Y CA -0.477 57.566 58.100 -0.096 0.000 1.272 30 Y CB 1.605 39.898 38.460 -0.279 0.000 1.255 30 Y HN 0.021 nan 8.280 nan 0.000 0.500 31 T N 2.196 116.747 114.554 -0.006 0.000 2.772 31 T HA 0.217 4.564 4.350 -0.004 0.000 0.288 31 T C -0.992 173.589 174.700 -0.198 0.000 0.994 31 T CA -0.534 61.573 62.100 0.011 0.000 0.951 31 T CB -0.129 68.781 68.868 0.070 0.000 0.933 31 T HN 0.326 nan 8.240 nan 0.000 0.447 32 Y N 3.822 124.047 120.300 -0.126 0.000 2.736 32 Y HA 0.481 5.029 4.550 -0.003 0.000 0.339 32 Y C -0.077 175.488 175.900 -0.559 0.000 1.301 32 Y CA -0.752 57.175 58.100 -0.289 0.000 1.676 32 Y CB 0.062 38.389 38.460 -0.222 0.000 1.725 32 Y HN 0.410 nan 8.280 nan 0.000 0.466 33 L N 2.981 123.830 121.223 -0.624 0.000 2.409 33 L HA 0.578 4.915 4.340 -0.004 0.000 0.272 33 L C -1.286 175.162 176.870 -0.702 0.000 0.980 33 L CA -0.383 53.973 54.840 -0.806 0.000 0.826 33 L CB 0.837 42.151 42.059 -1.242 0.000 1.268 33 L HN 0.278 nan 8.230 nan 0.000 0.407 34 H N 2.362 121.195 119.070 -0.395 0.000 2.771 34 H HA 0.468 5.021 4.556 -0.004 0.000 0.367 34 H C -1.627 173.387 175.328 -0.524 0.000 1.172 34 H CA -0.657 55.167 56.048 -0.373 0.000 1.186 34 H CB 1.406 30.951 29.762 -0.362 0.000 1.790 34 H HN 0.616 nan 8.280 nan 0.000 0.556 35 W N 0.781 121.899 121.300 -0.303 0.000 2.736 35 W HA 0.520 5.178 4.660 -0.003 0.000 0.335 35 W C -1.006 175.203 176.519 -0.518 0.000 1.059 35 W CA -0.421 56.809 57.345 -0.193 0.000 1.226 35 W CB 1.289 30.706 29.460 -0.073 0.000 1.416 35 W HN 0.281 nan 8.180 nan 0.000 0.505 36 F N 2.824 123.030 119.950 0.428 0.000 2.588 36 F HA 0.586 5.110 4.527 -0.004 0.000 0.314 36 F C -0.531 175.410 175.800 0.236 0.000 1.069 36 F CA -1.310 56.848 58.000 0.263 0.000 0.931 36 F CB 1.396 40.531 39.000 0.224 0.000 1.260 36 F HN -0.013 nan 8.300 nan 0.000 0.465 37 L N 2.205 123.561 121.223 0.222 0.000 2.329 37 L HA 0.587 4.925 4.340 -0.004 0.000 0.279 37 L C -0.983 175.901 176.870 0.024 0.000 1.014 37 L CA -0.330 54.453 54.840 -0.095 0.000 0.814 37 L CB 1.795 43.742 42.059 -0.186 0.000 1.257 37 L HN 0.727 nan 8.230 nan 0.000 0.424 38 Q N 4.405 124.202 119.800 -0.005 0.000 2.347 38 Q HA 0.474 4.811 4.340 -0.004 0.000 0.265 38 Q C -1.015 174.982 176.000 -0.004 0.000 1.024 38 Q CA -0.600 55.234 55.803 0.051 0.000 0.731 38 Q CB 1.027 29.861 28.738 0.159 0.000 1.245 38 Q HN 0.745 nan 8.270 nan 0.000 0.472 39 R N 3.211 123.707 120.500 -0.007 0.000 2.615 39 R HA 0.304 4.642 4.340 -0.004 0.000 0.270 39 R C -2.251 174.060 176.300 0.019 0.000 1.081 39 R CA -1.710 54.393 56.100 0.004 0.000 1.154 39 R CB -0.091 30.218 30.300 0.015 0.000 1.063 39 R HN 0.472 nan 8.270 nan 0.000 0.519 40 P HA -0.077 nan 4.420 nan 0.000 0.260 40 P C 0.532 177.845 177.300 0.022 0.000 1.172 40 P CA 1.015 64.133 63.100 0.030 0.000 0.760 40 P CB 0.333 32.051 31.700 0.030 0.000 0.773 41 G N 1.732 110.546 108.800 0.023 0.000 2.168 41 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.263 41 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.263 41 G C 0.055 174.958 174.900 0.005 0.000 0.977 41 G CA 0.034 45.142 45.100 0.014 0.000 0.659 41 G HN 0.603 nan 8.290 nan 0.000 0.533 42 Q N -0.435 119.368 119.800 0.005 0.000 2.418 42 Q HA 0.680 5.018 4.340 -0.004 0.000 0.276 42 Q C -0.052 175.942 176.000 -0.011 0.000 1.081 42 Q CA -0.656 55.147 55.803 -0.001 0.000 0.864 42 Q CB 1.548 30.288 28.738 0.004 0.000 1.384 42 Q HN 0.191 nan 8.270 nan 0.000 0.467 43 S N 1.368 117.057 115.700 -0.018 0.000 2.614 43 S HA 0.309 4.776 4.470 -0.004 0.000 0.265 43 S C -2.206 172.376 174.600 -0.030 0.000 1.303 43 S CA -0.829 57.347 58.200 -0.039 0.000 1.000 43 S CB 0.260 63.440 63.200 -0.033 0.000 0.935 43 S HN 0.318 nan 8.310 nan 0.000 0.551 44 P HA 0.224 nan 4.420 nan 0.000 0.272 44 P C -1.069 176.263 177.300 0.054 0.000 1.240 44 P CA -0.368 62.719 63.100 -0.021 0.000 0.791 44 P CB 0.320 31.910 31.700 -0.182 0.000 0.978 45 Q N 0.406 120.303 119.800 0.162 0.000 2.309 45 Q HA 0.542 4.880 4.340 -0.004 0.000 0.273 45 Q C -1.432 174.712 176.000 0.241 0.000 1.040 45 Q CA -1.188 54.706 55.803 0.152 0.000 0.834 45 Q CB 1.113 29.884 28.738 0.056 0.000 1.345 45 Q HN 0.149 nan 8.270 nan 0.000 0.414 46 L N 3.078 124.411 121.223 0.183 0.000 2.410 46 L HA 0.171 4.509 4.340 -0.004 0.000 0.273 46 L C -0.446 176.339 176.870 -0.142 0.000 1.152 46 L CA 0.336 55.137 54.840 -0.064 0.000 0.855 46 L CB 0.404 42.408 42.059 -0.092 0.000 1.129 46 L HN 0.961 nan 8.230 nan 0.000 0.463 47 L N 4.977 126.060 121.223 -0.232 0.000 2.347 47 L HA 0.338 4.675 4.340 -0.004 0.000 0.196 47 L C 0.199 176.963 176.870 -0.178 0.000 1.072 47 L CA 0.234 54.913 54.840 -0.268 0.000 0.817 47 L CB 0.126 41.956 42.059 -0.382 0.000 1.029 47 L HN 0.473 nan 8.230 nan 0.000 0.478 48 I N -0.267 120.235 120.570 -0.114 0.000 2.534 48 I HA 0.213 4.381 4.170 -0.004 0.000 0.288 48 I C -1.389 174.738 176.117 0.017 0.000 1.077 48 I CA -0.867 60.414 61.300 -0.032 0.000 1.051 48 I CB 2.227 40.260 38.000 0.054 0.000 1.234 48 I HN -0.028 nan 8.210 nan 0.000 0.425 49 Y N 3.395 123.638 120.300 -0.094 0.000 2.409 49 Y HA 0.661 5.208 4.550 -0.004 0.000 0.339 49 Y C 0.449 176.382 175.900 0.055 0.000 1.033 49 Y CA -1.712 56.364 58.100 -0.040 0.000 1.094 49 Y CB 0.934 39.231 38.460 -0.272 0.000 1.210 49 Y HN 0.545 nan 8.280 nan 0.000 0.456 50 R N 2.642 123.296 120.500 0.257 0.000 3.205 50 R HA -0.214 4.123 4.340 -0.004 0.000 0.249 50 R C 0.087 176.307 176.300 -0.133 0.000 0.937 50 R CA 0.756 56.803 56.100 -0.089 0.000 0.641 50 R CB -1.804 28.378 30.300 -0.197 0.000 1.114 50 R HN 0.966 nan 8.270 nan 0.000 0.451 51 V N -3.527 116.348 119.914 -0.064 0.000 0.473 51 V HA -0.443 3.674 4.120 -0.004 0.000 0.092 51 V C 1.048 177.185 176.094 0.072 0.000 2.433 51 V CA 2.517 64.853 62.300 0.060 0.000 3.661 51 V CB -1.357 30.533 31.823 0.111 0.000 0.941 51 V HN 0.828 nan 8.190 nan 0.000 0.987 52 S N -1.358 114.303 115.700 -0.066 0.000 2.960 52 S HA 0.308 4.776 4.470 -0.004 0.000 0.256 52 S C -0.063 174.414 174.600 -0.205 0.000 1.017 52 S CA -0.090 58.055 58.200 -0.092 0.000 1.144 52 S CB 0.137 63.303 63.200 -0.058 0.000 1.109 52 S HN 0.662 nan 8.310 nan 0.000 0.638 53 N N 2.192 120.656 118.700 -0.393 0.000 2.426 53 N HA 0.401 5.139 4.740 -0.004 0.000 0.257 53 N C -1.188 174.038 175.510 -0.473 0.000 1.002 53 N CA -0.376 52.323 53.050 -0.585 0.000 0.942 53 N CB 1.420 39.146 38.487 -1.269 0.000 1.112 53 N HN 0.189 nan 8.380 nan 0.000 0.499 54 L N 1.921 123.016 121.223 -0.214 0.000 2.416 54 L HA 0.200 4.537 4.340 -0.004 0.000 0.272 54 L C 1.116 178.013 176.870 0.044 0.000 1.161 54 L CA 0.082 54.870 54.840 -0.086 0.000 0.845 54 L CB 0.301 42.341 42.059 -0.032 0.000 1.119 54 L HN 0.502 nan 8.230 nan 0.000 0.464 55 A N 2.390 125.268 122.820 0.097 0.000 2.327 55 A HA 0.407 4.724 4.320 -0.004 0.000 0.255 55 A C 0.449 178.069 177.584 0.060 0.000 1.099 55 A CA -0.278 51.849 52.037 0.149 0.000 0.801 55 A CB 0.219 19.246 19.000 0.045 0.000 1.062 55 A HN 0.664 nan 8.150 nan 0.000 0.496 56 S N -0.559 115.163 115.700 0.038 0.000 2.549 56 S HA 0.406 4.873 4.470 -0.004 0.000 0.286 56 S C 1.426 176.031 174.600 0.009 0.000 1.314 56 S CA 1.023 59.234 58.200 0.019 0.000 1.062 56 S CB -0.230 62.970 63.200 0.001 0.000 0.865 56 S HN 2.455 nan 8.310 nan 0.000 0.498 57 G N 2.822 111.632 108.800 0.016 0.000 2.179 57 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.260 57 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.260 57 G C 0.168 175.083 174.900 0.025 0.000 0.977 57 G CA 0.197 45.308 45.100 0.019 0.000 0.641 57 G HN 0.997 nan 8.290 nan 0.000 0.533 58 V N 2.254 122.177 119.914 0.015 0.000 2.649 58 V HA 0.428 4.545 4.120 -0.004 0.000 0.292 58 V C -1.179 174.976 176.094 0.101 0.000 1.055 58 V CA -1.169 61.139 62.300 0.014 0.000 1.023 58 V CB 1.189 32.968 31.823 -0.072 0.000 0.992 58 V HN 0.170 nan 8.190 nan 0.000 0.480 59 P HA 0.112 nan 4.420 nan 0.000 0.268 59 P C 0.260 177.681 177.300 0.203 0.000 1.205 59 P CA -0.144 63.084 63.100 0.212 0.000 0.771 59 P CB 0.456 32.323 31.700 0.279 0.000 0.858 60 D N 1.978 122.432 120.400 0.090 0.000 2.221 60 D HA -0.170 4.467 4.640 -0.004 0.000 0.204 60 D C 1.766 178.070 176.300 0.006 0.000 0.982 60 D CA 1.025 55.052 54.000 0.044 0.000 0.857 60 D CB -0.172 40.636 40.800 0.013 0.000 0.934 60 D HN 0.531 nan 8.370 nan 0.000 0.475 61 R N -0.211 120.266 120.500 -0.038 0.000 2.293 61 R HA -0.077 4.260 4.340 -0.004 0.000 0.219 61 R C 0.342 176.437 176.300 -0.341 0.000 1.091 61 R CA 0.407 56.398 56.100 -0.181 0.000 1.004 61 R CB -0.496 29.664 30.300 -0.233 0.000 0.865 61 R HN 0.015 nan 8.270 nan 0.000 0.469 62 F N 1.580 121.434 119.950 -0.161 0.000 2.375 62 F HA 0.317 4.842 4.527 -0.004 0.000 0.333 62 F C 0.656 176.317 175.800 -0.230 0.000 1.104 62 F CA -0.067 57.758 58.000 -0.292 0.000 1.149 62 F CB 1.620 40.448 39.000 -0.288 0.000 1.190 62 F HN 0.126 nan 8.300 nan 0.000 0.533 63 S N 0.572 116.224 115.700 -0.079 0.000 2.570 63 S HA 0.905 5.372 4.470 -0.004 0.000 0.270 63 S C -0.834 173.687 174.600 -0.131 0.000 1.149 63 S CA -0.707 57.442 58.200 -0.084 0.000 0.837 63 S CB 1.641 64.794 63.200 -0.079 0.000 1.124 63 S HN 1.000 nan 8.310 nan 0.000 0.465 64 G N 0.139 108.892 108.800 -0.079 0.000 2.642 64 G HA2 0.801 4.758 3.960 -0.004 0.000 0.293 64 G HA3 0.801 4.758 3.960 -0.004 0.000 0.293 64 G C -0.800 174.124 174.900 0.041 0.000 1.341 64 G CA -0.356 44.721 45.100 -0.040 0.000 0.916 64 G HN 1.688 nan 8.290 nan 0.000 0.474 65 S N -1.419 114.353 115.700 0.119 0.000 2.671 65 S HA 0.978 5.445 4.470 -0.004 0.000 0.277 65 S C -0.104 174.615 174.600 0.198 0.000 1.165 65 S CA -0.065 58.203 58.200 0.113 0.000 0.822 65 S CB 1.749 64.975 63.200 0.043 0.000 1.150 65 S HN 2.611 nan 8.310 nan 0.000 0.479 66 G N -0.194 108.663 108.800 0.095 0.000 2.351 66 G HA2 0.502 4.459 3.960 -0.004 0.000 0.353 66 G HA3 0.502 4.459 3.960 -0.004 0.000 0.353 66 G C -0.829 174.007 174.900 -0.107 0.000 1.358 66 G CA 0.010 45.075 45.100 -0.059 0.000 0.995 66 G HN 2.270 nan 8.290 nan 0.000 0.611 67 S N -1.521 113.933 115.700 -0.410 0.000 2.595 67 S HA 0.884 5.351 4.470 -0.004 0.000 0.270 67 S C 1.086 175.509 174.600 -0.295 0.000 1.145 67 S CA 0.652 58.752 58.200 -0.166 0.000 0.825 67 S CB 1.204 64.374 63.200 -0.050 0.000 1.107 67 S HN 2.966 nan 8.310 nan 0.000 0.461 68 G N 1.782 110.571 108.800 -0.019 0.000 3.024 68 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.339 68 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.339 68 G C 0.868 175.809 174.900 0.068 0.000 1.200 68 G CA 1.931 47.045 45.100 0.023 0.000 0.968 68 G HN 2.335 nan 8.290 nan 0.000 0.593 69 T N -1.924 112.568 114.554 -0.104 0.000 3.145 69 T HA 0.748 5.095 4.350 -0.004 0.000 0.281 69 T C 0.259 174.845 174.700 -0.190 0.000 1.003 69 T CA 1.156 63.255 62.100 -0.003 0.000 0.901 69 T CB 0.721 69.606 68.868 0.028 0.000 1.112 69 T HN 2.023 nan 8.240 nan 0.000 0.535 70 A N 0.913 123.314 122.820 -0.699 0.000 2.398 70 A HA 0.810 5.127 4.320 -0.004 0.000 0.301 70 A C -1.454 175.539 177.584 -0.985 0.000 1.041 70 A CA -0.802 50.906 52.037 -0.549 0.000 0.711 70 A CB 1.279 20.126 19.000 -0.255 0.000 1.240 70 A HN 0.339 nan 8.150 nan 0.000 0.420 71 F N 0.066 120.100 119.950 0.141 0.000 2.626 71 F HA 0.753 5.277 4.527 -0.004 0.000 0.311 71 F C 0.251 176.257 175.800 0.344 0.000 1.088 71 F CA -0.406 57.735 58.000 0.234 0.000 0.949 71 F CB 2.953 42.103 39.000 0.249 0.000 1.322 71 F HN 0.422 nan 8.300 nan 0.000 0.461 72 T N 2.562 117.395 114.554 0.464 0.000 2.971 72 T HA 0.505 4.852 4.350 -0.004 0.000 0.304 72 T C -1.675 172.999 174.700 -0.043 0.000 1.038 72 T CA -0.457 61.780 62.100 0.229 0.000 1.007 72 T CB 1.802 70.719 68.868 0.081 0.000 1.055 72 T HN 0.495 nan 8.240 nan 0.000 0.451 73 L N 3.698 124.598 121.223 -0.538 0.000 2.282 73 L HA 0.701 5.038 4.340 -0.004 0.000 0.288 73 L C -0.363 176.230 176.870 -0.461 0.000 1.033 73 L CA -0.106 54.196 54.840 -0.898 0.000 0.807 73 L CB 0.608 41.587 42.059 -1.802 0.000 1.209 73 L HN 0.544 nan 8.230 nan 0.000 0.423 74 R N 4.111 124.392 120.500 -0.366 0.000 2.740 74 R HA 0.582 4.920 4.340 -0.004 0.000 0.282 74 R C -1.578 174.528 176.300 -0.323 0.000 0.969 74 R CA -0.624 55.355 56.100 -0.201 0.000 0.918 74 R CB 1.821 32.048 30.300 -0.121 0.000 1.175 74 R HN 0.430 nan 8.270 nan 0.000 0.464 75 F N 0.362 120.133 119.950 -0.297 0.000 2.444 75 F HA 0.184 4.708 4.527 -0.004 0.000 0.342 75 F C 1.532 177.170 175.800 -0.270 0.000 1.121 75 F CA -0.647 57.109 58.000 -0.405 0.000 0.997 75 F CB 2.063 40.796 39.000 -0.445 0.000 1.130 75 F HN 0.591 nan 8.300 nan 0.000 0.454 76 S N 2.553 118.193 115.700 -0.101 0.000 2.387 76 S HA 0.133 4.600 4.470 -0.004 0.000 0.226 76 S C 0.608 175.171 174.600 -0.063 0.000 1.026 76 S CA 0.432 58.588 58.200 -0.073 0.000 0.972 76 S CB 0.010 63.163 63.200 -0.079 0.000 0.814 76 S HN 0.638 nan 8.310 nan 0.000 0.477 77 R N 0.476 120.933 120.500 -0.073 0.000 2.510 77 R HA 0.528 4.866 4.340 -0.004 0.000 0.287 77 R C -1.717 174.529 176.300 -0.089 0.000 1.084 77 R CA -0.450 55.605 56.100 -0.075 0.000 0.934 77 R CB 2.246 32.507 30.300 -0.065 0.000 1.201 77 R HN 0.069 nan 8.270 nan 0.000 0.431 78 V N 2.458 122.295 119.914 -0.128 0.000 2.881 78 V HA 0.188 4.305 4.120 -0.004 0.000 0.303 78 V C 0.428 176.455 176.094 -0.112 0.000 1.070 78 V CA 0.050 62.243 62.300 -0.179 0.000 1.074 78 V CB 1.362 32.998 31.823 -0.311 0.000 1.012 78 V HN 0.691 nan 8.190 nan 0.000 0.482 79 E N 1.104 121.257 120.200 -0.079 0.000 2.312 79 E HA 0.534 4.882 4.350 -0.004 0.000 0.267 79 E C 0.603 177.182 176.600 -0.035 0.000 0.894 79 E CA -0.362 56.014 56.400 -0.040 0.000 0.773 79 E CB 2.119 31.819 29.700 0.001 0.000 1.241 79 E HN 0.653 nan 8.360 nan 0.000 0.432 80 A N 2.031 124.828 122.820 -0.037 0.000 1.978 80 A HA -0.230 4.088 4.320 -0.004 0.000 0.220 80 A C 1.682 179.262 177.584 -0.007 0.000 1.170 80 A CA 1.950 53.964 52.037 -0.040 0.000 0.636 80 A CB -0.611 18.358 19.000 -0.050 0.000 0.810 80 A HN 0.732 nan 8.150 nan 0.000 0.448 81 E N -0.536 119.677 120.200 0.020 0.000 2.511 81 E HA -0.105 4.242 4.350 -0.004 0.000 0.196 81 E C 0.019 176.686 176.600 0.112 0.000 1.066 81 E CA 0.713 57.144 56.400 0.051 0.000 0.871 81 E CB -0.205 29.527 29.700 0.054 0.000 0.863 81 E HN 0.434 nan 8.360 nan 0.000 0.520 82 D N 1.702 122.181 120.400 0.132 0.000 2.349 82 D HA -0.016 4.621 4.640 -0.004 0.000 0.224 82 D C 0.679 177.156 176.300 0.296 0.000 1.029 82 D CA 0.304 54.471 54.000 0.279 0.000 0.879 82 D CB 0.307 41.257 40.800 0.249 0.000 0.906 82 D HN 0.195 nan 8.370 nan 0.000 0.528 83 V N -0.988 119.017 119.914 0.152 0.000 2.694 83 V HA 0.524 4.642 4.120 -0.004 0.000 0.306 83 V C 0.860 177.042 176.094 0.146 0.000 1.054 83 V CA 0.124 62.507 62.300 0.138 0.000 1.161 83 V CB 0.450 32.303 31.823 0.051 0.000 0.916 83 V HN 0.244 nan 8.190 nan 0.000 0.490 84 G N 2.489 111.379 108.800 0.151 0.000 2.343 84 G HA2 0.409 4.366 3.960 -0.004 0.000 0.289 84 G HA3 0.409 4.366 3.960 -0.004 0.000 0.289 84 G C -1.419 173.489 174.900 0.013 0.000 1.295 84 G CA -0.270 44.847 45.100 0.028 0.000 0.869 84 G HN 1.183 nan 8.290 nan 0.000 0.522 85 V N 0.469 120.309 119.914 -0.123 0.000 2.459 85 V HA 0.616 4.734 4.120 -0.004 0.000 0.295 85 V C -1.064 174.852 176.094 -0.297 0.000 1.029 85 V CA -0.615 61.600 62.300 -0.142 0.000 0.874 85 V CB 1.209 32.916 31.823 -0.192 0.000 0.985 85 V HN 0.584 nan 8.190 nan 0.000 0.438 86 Y N 3.976 124.273 120.300 -0.004 0.000 2.331 86 Y HA 0.631 5.178 4.550 -0.004 0.000 0.338 86 Y C -0.425 175.590 175.900 0.191 0.000 0.992 86 Y CA -0.559 57.670 58.100 0.215 0.000 1.121 86 Y CB 1.369 40.016 38.460 0.312 0.000 1.184 86 Y HN 0.529 nan 8.280 nan 0.000 0.469 87 Y N 1.765 122.381 120.300 0.526 0.000 2.468 87 Y HA 0.564 5.111 4.550 -0.004 0.000 0.342 87 Y C 0.151 176.280 175.900 0.381 0.000 1.021 87 Y CA -1.249 57.117 58.100 0.443 0.000 1.079 87 Y CB 1.388 40.077 38.460 0.381 0.000 1.226 87 Y HN 0.697 nan 8.280 nan 0.000 0.460 88 c N 2.529 121.224 118.600 0.159 0.000 2.358 88 c HA 0.875 5.442 4.570 -0.004 0.000 0.354 88 c C -0.305 173.750 174.090 -0.059 0.000 1.183 88 c CA -1.074 54.990 56.329 -0.442 0.000 2.150 88 c CB 0.959 42.822 42.510 -1.078 0.000 2.361 88 c HN 0.974 nan 8.230 nan 0.000 0.535 89 M N 2.505 121.986 119.600 -0.199 0.000 2.378 89 M HA 0.426 4.903 4.480 -0.004 0.000 0.289 89 M C -1.345 174.723 176.300 -0.386 0.000 1.136 89 M CA -0.196 54.922 55.300 -0.304 0.000 0.917 89 M CB 2.285 34.696 32.600 -0.315 0.000 1.669 89 M HN 1.048 nan 8.290 nan 0.000 0.461 90 Q N 2.655 122.249 119.800 -0.344 0.000 2.243 90 Q HA 0.284 4.621 4.340 -0.004 0.000 0.252 90 Q C -0.865 174.993 176.000 -0.238 0.000 0.909 90 Q CA -0.067 55.566 55.803 -0.283 0.000 0.922 90 Q CB 1.037 29.673 28.738 -0.171 0.000 1.215 90 Q HN 0.830 nan 8.270 nan 0.000 0.427 91 H N 2.568 121.400 119.070 -0.398 0.000 2.562 91 H HA 0.224 4.777 4.556 -0.004 0.000 0.249 91 H C -0.196 174.869 175.328 -0.438 0.000 1.195 91 H CA -0.195 55.511 56.048 -0.570 0.000 0.938 91 H CB 0.732 30.274 29.762 -0.366 0.000 1.891 91 H HN 0.750 nan 8.280 nan 0.000 0.595 92 L N -0.056 121.039 121.223 -0.213 0.000 2.200 92 L HA 0.312 4.649 4.340 -0.004 0.000 0.200 92 L C 0.029 176.778 176.870 -0.201 0.000 1.072 92 L CA 1.275 55.947 54.840 -0.281 0.000 0.787 92 L CB 0.505 42.501 42.059 -0.104 0.000 0.957 92 L HN 0.200 nan 8.230 nan 0.000 0.459 93 E N -2.196 117.968 120.200 -0.060 0.000 2.369 93 E HA 0.302 4.649 4.350 -0.004 0.000 0.270 93 E C -1.663 174.878 176.600 -0.099 0.000 0.909 93 E CA -0.872 55.500 56.400 -0.046 0.000 0.775 93 E CB 1.566 31.268 29.700 0.002 0.000 1.270 93 E HN -0.068 nan 8.360 nan 0.000 0.445 94 Y N 1.333 121.586 120.300 -0.078 0.000 2.310 94 Y HA 0.265 4.813 4.550 -0.003 0.000 0.326 94 Y C -1.616 174.192 175.900 -0.152 0.000 1.151 94 Y CA -1.759 56.162 58.100 -0.298 0.000 1.195 94 Y CB 0.266 38.515 38.460 -0.351 0.000 1.210 94 Y HN 0.276 nan 8.280 nan 0.000 0.483 95 P HA 0.161 nan 4.420 nan 0.000 0.279 95 P C -0.842 176.397 177.300 -0.102 0.000 1.239 95 P CA -0.250 62.785 63.100 -0.107 0.000 0.789 95 P CB 0.619 32.300 31.700 -0.032 0.000 0.933 96 F N 1.006 120.909 119.950 -0.079 0.000 2.553 96 F HA 0.172 4.697 4.527 -0.003 0.000 0.356 96 F C 1.470 177.164 175.800 -0.176 0.000 1.142 96 F CA 0.157 58.048 58.000 -0.181 0.000 1.322 96 F CB 0.388 39.269 39.000 -0.198 0.000 1.126 96 F HN 0.306 nan 8.300 nan 0.000 0.599 97 T N -0.083 114.432 114.554 -0.066 0.000 2.912 97 T HA 0.622 4.969 4.350 -0.004 0.000 0.299 97 T C -1.013 173.546 174.700 -0.235 0.000 1.052 97 T CA -0.887 61.174 62.100 -0.065 0.000 0.996 97 T CB 1.456 70.333 68.868 0.015 0.000 1.070 97 T HN 0.267 nan 8.240 nan 0.000 0.465 98 F N 0.731 120.690 119.950 0.015 0.000 2.458 98 F HA 0.688 5.213 4.527 -0.004 0.000 0.330 98 F C 1.337 177.187 175.800 0.084 0.000 1.082 98 F CA -0.546 57.467 58.000 0.023 0.000 0.995 98 F CB 1.565 40.537 39.000 -0.046 0.000 1.170 98 F HN 1.001 nan 8.300 nan 0.000 0.478 99 G N -0.021 108.961 108.800 0.303 0.000 2.667 99 G HA2 0.264 4.222 3.960 -0.004 0.000 0.250 99 G HA3 0.264 4.222 3.960 -0.004 0.000 0.250 99 G C 0.706 175.826 174.900 0.366 0.000 1.212 99 G CA -0.058 45.195 45.100 0.255 0.000 0.874 99 G HN 0.763 nan 8.290 nan 0.000 0.561 100 S N -0.872 114.979 115.700 0.251 0.000 2.561 100 S HA 0.378 4.845 4.470 -0.004 0.000 0.225 100 S C 1.267 175.965 174.600 0.162 0.000 0.977 100 S CA 0.606 58.949 58.200 0.239 0.000 0.926 100 S CB -0.628 62.659 63.200 0.145 0.000 0.769 100 S HN 2.389 nan 8.310 nan 0.000 0.533 101 G N -0.354 108.481 108.800 0.058 0.000 2.705 101 G HA2 0.017 3.974 3.960 -0.004 0.000 0.686 101 G HA3 0.017 3.974 3.960 -0.004 0.000 0.686 101 G C -0.664 174.187 174.900 -0.082 0.000 1.285 101 G CA -0.529 44.369 45.100 -0.338 0.000 0.800 101 G HN 0.488 nan 8.290 nan 0.000 0.611 102 T N 1.673 116.228 114.554 0.001 0.000 2.840 102 T HA 0.516 4.864 4.350 -0.004 0.000 0.287 102 T C 0.201 174.983 174.700 0.137 0.000 0.991 102 T CA -0.594 61.567 62.100 0.102 0.000 0.964 102 T CB 1.621 70.601 68.868 0.186 0.000 0.954 102 T HN 0.718 nan 8.240 nan 0.000 0.438 103 K N 3.706 124.165 120.400 0.098 0.000 2.258 103 K HA 0.440 4.758 4.320 -0.004 0.000 0.284 103 K C -0.409 176.285 176.600 0.157 0.000 1.051 103 K CA -0.647 55.718 56.287 0.129 0.000 0.923 103 K CB 0.630 33.179 32.500 0.083 0.000 1.046 103 K HN 0.523 nan 8.250 nan 0.000 0.474 104 L N 4.482 125.842 121.223 0.229 0.000 2.290 104 L HA 0.217 4.555 4.340 -0.004 0.000 0.284 104 L C -0.782 176.145 176.870 0.095 0.000 1.078 104 L CA 0.072 54.980 54.840 0.114 0.000 0.815 104 L CB 0.573 42.700 42.059 0.114 0.000 1.162 104 L HN 0.688 nan 8.230 nan 0.000 0.435 105 E N 6.144 126.382 120.200 0.063 0.000 2.176 105 E HA 0.363 4.711 4.350 -0.004 0.000 0.267 105 E C -0.938 175.704 176.600 0.071 0.000 0.893 105 E CA -0.870 55.599 56.400 0.115 0.000 0.761 105 E CB 2.234 32.026 29.700 0.153 0.000 1.133 105 E HN 0.456 nan 8.360 nan 0.000 0.409 106 I N 3.107 123.716 120.570 0.065 0.000 2.395 106 I HA 0.147 4.315 4.170 -0.004 0.000 0.289 106 I C 0.463 176.583 176.117 0.006 0.000 1.023 106 I CA -0.276 61.019 61.300 -0.009 0.000 1.350 106 I CB 0.590 38.559 38.000 -0.052 0.000 1.409 106 I HN 0.336 nan 8.210 nan 0.000 0.507 107 K N 7.025 127.401 120.400 -0.041 0.000 2.143 107 K HA 0.608 4.925 4.320 -0.004 0.000 0.272 107 K C -0.117 176.312 176.600 -0.285 0.000 1.001 107 K CA -0.584 55.655 56.287 -0.080 0.000 0.915 107 K CB 1.727 34.231 32.500 0.008 0.000 1.047 107 K HN 0.640 nan 8.250 nan 0.000 0.458 108 R N -0.151 119.983 120.500 -0.610 0.000 2.870 108 R HA 0.649 4.986 4.340 -0.004 0.000 0.262 108 R C -1.224 174.841 176.300 -0.392 0.000 1.112 108 R CA -1.121 54.692 56.100 -0.477 0.000 0.976 108 R CB 0.598 30.598 30.300 -0.501 0.000 1.261 108 R HN 0.504 nan 8.270 nan 0.000 0.453 109 A N 0.898 123.608 122.820 -0.182 0.000 2.425 109 A HA 0.229 4.547 4.320 -0.004 0.000 0.242 109 A C -0.581 177.061 177.584 0.095 0.000 1.077 109 A CA -0.287 51.735 52.037 -0.026 0.000 0.781 109 A CB -0.118 18.879 19.000 -0.004 0.000 1.020 109 A HN 0.644 nan 8.150 nan 0.000 0.494 110 D N 0.350 120.878 120.400 0.212 0.000 2.423 110 D HA 0.438 5.075 4.640 -0.004 0.000 0.238 110 D C 0.072 176.537 176.300 0.275 0.000 1.142 110 D CA 1.271 55.477 54.000 0.343 0.000 0.884 110 D CB 0.953 41.908 40.800 0.258 0.000 1.199 110 D HN 0.732 nan 8.370 nan 0.000 0.438 111 A N 0.746 123.779 122.820 0.355 0.000 2.408 111 A HA 0.656 4.974 4.320 -0.004 0.000 0.295 111 A C -0.392 177.343 177.584 0.252 0.000 1.040 111 A CA -0.698 51.490 52.037 0.253 0.000 0.707 111 A CB 1.428 20.557 19.000 0.214 0.000 1.235 111 A HN 0.555 nan 8.150 nan 0.000 0.418 112 A N 3.728 126.648 122.820 0.167 0.000 2.351 112 A HA 0.770 5.088 4.320 -0.004 0.000 0.257 112 A C -2.243 175.374 177.584 0.055 0.000 1.087 112 A CA -1.378 50.716 52.037 0.095 0.000 0.798 112 A CB -0.269 18.783 19.000 0.087 0.000 1.033 112 A HN 0.616 nan 8.150 nan 0.000 0.488 113 P HA 0.172 nan 4.420 nan 0.000 0.272 113 P C -0.526 176.815 177.300 0.068 0.000 1.223 113 P CA 0.099 63.238 63.100 0.065 0.000 0.784 113 P CB 0.557 32.197 31.700 -0.099 0.000 0.923 114 T N 1.928 116.549 114.554 0.111 0.000 2.738 114 T HA 0.291 4.638 4.350 -0.004 0.000 0.298 114 T C 0.103 174.864 174.700 0.103 0.000 0.962 114 T CA -0.276 61.876 62.100 0.087 0.000 0.972 114 T CB 0.170 69.093 68.868 0.090 0.000 0.928 114 T HN 0.077 nan 8.240 nan 0.000 0.474 115 V N 3.761 123.711 119.914 0.061 0.000 2.427 115 V HA 0.560 4.678 4.120 -0.004 0.000 0.286 115 V C 0.125 176.240 176.094 0.035 0.000 1.034 115 V CA -0.568 61.762 62.300 0.051 0.000 0.893 115 V CB 1.701 33.514 31.823 -0.016 0.000 0.982 115 V HN 0.888 nan 8.190 nan 0.000 0.452 116 S N 5.050 120.788 115.700 0.063 0.000 2.538 116 S HA 0.696 5.163 4.470 -0.004 0.000 0.288 116 S C -0.663 173.806 174.600 -0.218 0.000 1.108 116 S CA -0.406 57.747 58.200 -0.078 0.000 0.971 116 S CB 1.861 65.122 63.200 0.103 0.000 1.041 116 S HN 0.681 nan 8.310 nan 0.000 0.483 117 I N 2.442 122.760 120.570 -0.420 0.000 2.646 117 I HA 0.675 4.843 4.170 -0.004 0.000 0.299 117 I C -1.931 173.751 176.117 -0.725 0.000 1.036 117 I CA -1.210 59.912 61.300 -0.296 0.000 1.074 117 I CB 1.267 39.288 38.000 0.035 0.000 1.258 117 I HN 0.577 nan 8.210 nan 0.000 0.430 118 F N 6.046 125.943 119.950 -0.089 0.000 2.539 118 F HA 0.518 5.042 4.527 -0.004 0.000 0.328 118 F C -2.362 173.208 175.800 -0.383 0.000 1.148 118 F CA -2.181 55.676 58.000 -0.239 0.000 0.940 118 F CB 1.219 40.082 39.000 -0.230 0.000 1.194 118 F HN 0.211 nan 8.300 nan 0.000 0.438 119 P HA 0.149 nan 4.420 nan 0.000 0.270 119 P C -2.511 174.561 177.300 -0.380 0.000 1.223 119 P CA -0.967 61.622 63.100 -0.851 0.000 0.785 119 P CB 0.154 31.243 31.700 -1.018 0.000 0.923 120 P HA -0.015 nan 4.420 nan 0.000 0.264 120 P C -0.215 176.949 177.300 -0.228 0.000 1.183 120 P CA 0.318 63.197 63.100 -0.369 0.000 0.763 120 P CB 0.057 31.401 31.700 -0.593 0.000 0.807 121 S N 1.235 116.836 115.700 -0.165 0.000 2.562 121 S HA 0.041 4.508 4.470 -0.004 0.000 0.281 121 S C 1.468 176.016 174.600 -0.086 0.000 1.333 121 S CA 0.114 58.249 58.200 -0.108 0.000 1.052 121 S CB 0.283 63.429 63.200 -0.091 0.000 0.884 121 S HN 0.499 nan 8.310 nan 0.000 0.506 122 S N 1.306 116.974 115.700 -0.053 0.000 2.402 122 S HA -0.269 4.199 4.470 -0.004 0.000 0.233 122 S C 1.576 176.156 174.600 -0.032 0.000 1.030 122 S CA 1.293 59.476 58.200 -0.029 0.000 1.003 122 S CB -0.770 62.423 63.200 -0.011 0.000 0.813 122 S HN 0.901 nan 8.310 nan 0.000 0.477 123 E N 1.177 121.354 120.200 -0.039 0.000 2.110 123 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 123 E C 2.359 178.933 176.600 -0.044 0.000 0.988 123 E CA 1.131 57.509 56.400 -0.036 0.000 0.804 123 E CB -0.240 29.438 29.700 -0.037 0.000 0.745 123 E HN 0.771 nan 8.360 nan 0.000 0.458 124 Q N 0.182 119.944 119.800 -0.064 0.000 2.119 124 Q HA -0.147 4.190 4.340 -0.004 0.000 0.201 124 Q C 2.292 178.253 176.000 -0.065 0.000 0.972 124 Q CA 1.071 56.829 55.803 -0.075 0.000 0.847 124 Q CB 0.012 28.684 28.738 -0.111 0.000 0.903 124 Q HN 0.368 nan 8.270 nan 0.000 0.433 125 L N 0.374 121.561 121.223 -0.062 0.000 2.083 125 L HA -0.172 4.166 4.340 -0.004 0.000 0.209 125 L C 2.731 179.598 176.870 -0.006 0.000 1.083 125 L CA 1.692 56.514 54.840 -0.029 0.000 0.752 125 L CB -0.797 41.263 42.059 0.002 0.000 0.899 125 L HN 0.435 nan 8.230 nan 0.000 0.433 126 T N -4.860 109.688 114.554 -0.009 0.000 2.929 126 T HA -0.112 4.236 4.350 -0.004 0.000 0.271 126 T C 1.702 176.398 174.700 -0.007 0.000 1.085 126 T CA 1.337 63.435 62.100 -0.003 0.000 1.125 126 T CB -0.211 68.654 68.868 -0.004 0.000 0.874 126 T HN 0.138 nan 8.240 nan 0.000 0.494 127 S N 0.252 115.942 115.700 -0.016 0.000 2.631 127 S HA 0.451 4.919 4.470 -0.004 0.000 0.217 127 S C 1.628 176.219 174.600 -0.016 0.000 0.958 127 S CA 0.256 58.445 58.200 -0.018 0.000 0.920 127 S CB -0.282 62.903 63.200 -0.026 0.000 0.776 127 S HN 1.011 nan 8.310 nan 0.000 0.517 128 G N 0.942 109.736 108.800 -0.010 0.000 2.141 128 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.242 128 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.242 128 G C 0.186 175.077 174.900 -0.014 0.000 0.982 128 G CA -0.223 44.876 45.100 -0.003 0.000 0.662 128 G HN 0.799 nan 8.290 nan 0.000 0.527 129 G N -1.095 107.682 108.800 -0.039 0.000 2.420 129 G HA2 0.801 4.758 3.960 -0.004 0.000 0.331 129 G HA3 0.801 4.758 3.960 -0.004 0.000 0.331 129 G C -0.088 174.739 174.900 -0.121 0.000 1.168 129 G CA -0.037 45.022 45.100 -0.069 0.000 0.936 129 G HN 1.607 nan 8.290 nan 0.000 0.479 130 A N 1.282 124.004 122.820 -0.164 0.000 3.410 130 A HA 0.626 4.943 4.320 -0.004 0.000 0.276 130 A C 0.266 177.649 177.584 -0.335 0.000 0.995 130 A CA -0.404 51.439 52.037 -0.324 0.000 0.934 130 A CB 0.226 19.033 19.000 -0.321 0.000 1.191 130 A HN 0.570 nan 8.150 nan 0.000 0.511 131 S N 0.386 115.928 115.700 -0.265 0.000 2.528 131 S HA 0.414 4.882 4.470 -0.004 0.000 0.277 131 S C 0.252 174.693 174.600 -0.266 0.000 1.297 131 S CA -0.222 57.831 58.200 -0.245 0.000 1.052 131 S CB 1.196 64.288 63.200 -0.179 0.000 0.917 131 S HN 0.450 nan 8.310 nan 0.000 0.492 132 V N 4.649 124.405 119.914 -0.264 0.000 2.370 132 V HA 0.358 4.475 4.120 -0.004 0.000 0.279 132 V C 0.024 176.129 176.094 0.018 0.000 1.029 132 V CA -0.638 61.593 62.300 -0.116 0.000 0.870 132 V CB 1.140 32.946 31.823 -0.029 0.000 0.984 132 V HN 0.638 nan 8.190 nan 0.000 0.451 133 V N 3.968 123.941 119.914 0.099 0.000 2.547 133 V HA 0.471 4.588 4.120 -0.004 0.000 0.299 133 V C -0.121 176.091 176.094 0.197 0.000 1.040 133 V CA -0.445 61.899 62.300 0.072 0.000 0.913 133 V CB 1.836 33.529 31.823 -0.216 0.000 0.992 133 V HN 1.000 nan 8.190 nan 0.000 0.449 134 c N 5.968 124.660 118.600 0.154 0.000 2.397 134 c HA 0.703 5.271 4.570 -0.004 0.000 0.325 134 c C -0.937 173.188 174.090 0.058 0.000 1.201 134 c CA -0.703 55.665 56.329 0.064 0.000 1.377 134 c CB -0.079 42.404 42.510 -0.045 0.000 2.038 134 c HN 0.657 nan 8.230 nan 0.000 0.457 135 F N 5.845 125.916 119.950 0.202 0.000 2.420 135 F HA 0.645 5.170 4.527 -0.004 0.000 0.342 135 F C 0.012 175.877 175.800 0.108 0.000 1.113 135 F CA -1.015 57.077 58.000 0.154 0.000 1.059 135 F CB 1.240 40.359 39.000 0.198 0.000 1.128 135 F HN 0.290 nan 8.300 nan 0.000 0.475 136 L N 4.443 125.861 121.223 0.326 0.000 2.324 136 L HA 0.379 4.716 4.340 -0.004 0.000 0.274 136 L C -0.371 176.736 176.870 0.394 0.000 1.012 136 L CA 0.008 54.993 54.840 0.241 0.000 0.859 136 L CB 0.590 42.721 42.059 0.119 0.000 1.224 136 L HN 0.552 nan 8.230 nan 0.000 0.429 137 N N 1.858 120.740 118.700 0.304 0.000 2.404 137 N HA 0.394 5.132 4.740 -0.004 0.000 0.297 137 N C -0.497 175.126 175.510 0.187 0.000 1.163 137 N CA -0.998 52.178 53.050 0.211 0.000 0.864 137 N CB 1.041 39.578 38.487 0.082 0.000 1.247 137 N HN 0.484 nan 8.380 nan 0.000 0.510 138 N N 0.272 118.978 118.700 0.010 0.000 2.714 138 N HA -0.204 4.533 4.740 -0.004 0.000 0.253 138 N C -1.500 174.050 175.510 0.067 0.000 1.024 138 N CA 0.646 53.679 53.050 -0.029 0.000 0.726 138 N CB -1.304 37.188 38.487 0.007 0.000 0.908 138 N HN 0.356 nan 8.380 nan 0.000 0.542 139 F N -1.928 118.076 119.950 0.090 0.000 2.594 139 F HA 0.861 5.386 4.527 -0.004 0.000 0.335 139 F C -0.244 175.719 175.800 0.271 0.000 1.058 139 F CA -1.496 56.535 58.000 0.051 0.000 0.981 139 F CB 1.203 40.056 39.000 -0.246 0.000 1.289 139 F HN 0.004 nan 8.300 nan 0.000 0.490 140 Y N 1.472 122.048 120.300 0.461 0.000 2.521 140 Y HA 0.484 5.032 4.550 -0.004 0.000 0.328 140 Y C -3.006 173.210 175.900 0.528 0.000 1.151 140 Y CA -2.294 56.088 58.100 0.470 0.000 1.054 140 Y CB 2.256 40.881 38.460 0.276 0.000 1.338 140 Y HN 0.533 nan 8.280 nan 0.000 0.453 141 P HA 0.028 nan 4.420 nan 0.000 0.275 141 P C -0.291 176.878 177.300 -0.218 0.000 1.270 141 P CA 0.160 62.683 63.100 -0.963 0.000 0.791 141 P CB 0.748 32.084 31.700 -0.607 0.000 1.089 142 Q N -1.040 118.448 119.800 -0.519 0.000 2.297 142 Q HA -0.014 4.324 4.340 -0.004 0.000 0.204 142 Q C -0.189 175.785 176.000 -0.043 0.000 0.962 142 Q CA 0.829 56.293 55.803 -0.565 0.000 0.879 142 Q CB -0.289 27.633 28.738 -1.361 0.000 0.947 142 Q HN 0.335 nan 8.270 nan 0.000 0.462 143 D N 1.445 121.805 120.400 -0.066 0.000 2.308 143 D HA 0.373 5.011 4.640 -0.004 0.000 0.251 143 D C -0.733 175.601 176.300 0.057 0.000 1.127 143 D CA 0.142 54.126 54.000 -0.028 0.000 0.876 143 D CB 1.588 42.325 40.800 -0.105 0.000 1.176 143 D HN 0.241 nan 8.370 nan 0.000 0.446 144 I N 0.319 120.914 120.570 0.041 0.000 3.006 144 I HA 0.257 4.424 4.170 -0.004 0.000 0.306 144 I C -1.090 175.041 176.117 0.023 0.000 1.250 144 I CA -0.275 61.006 61.300 -0.032 0.000 0.996 144 I CB 2.449 40.231 38.000 -0.364 0.000 1.261 144 I HN 0.146 nan 8.210 nan 0.000 0.442 145 T N 4.421 118.970 114.554 -0.009 0.000 2.876 145 T HA 0.638 4.985 4.350 -0.004 0.000 0.289 145 T C -1.222 173.472 174.700 -0.011 0.000 1.014 145 T CA -0.473 61.641 62.100 0.024 0.000 0.986 145 T CB 1.975 70.850 68.868 0.011 0.000 1.021 145 T HN 0.262 nan 8.240 nan 0.000 0.458 146 V N 1.981 121.906 119.914 0.018 0.000 2.588 146 V HA 0.723 4.840 4.120 -0.004 0.000 0.304 146 V C -0.312 175.761 176.094 -0.034 0.000 1.042 146 V CA -0.619 61.644 62.300 -0.062 0.000 0.877 146 V CB 2.129 33.910 31.823 -0.070 0.000 0.996 146 V HN 0.899 nan 8.190 nan 0.000 0.425 147 S N 3.441 119.072 115.700 -0.115 0.000 2.500 147 S HA 0.724 5.191 4.470 -0.004 0.000 0.301 147 S C -1.657 172.883 174.600 -0.099 0.000 1.092 147 S CA -0.464 57.716 58.200 -0.033 0.000 1.030 147 S CB 0.920 64.104 63.200 -0.026 0.000 1.031 147 S HN 0.567 nan 8.310 nan 0.000 0.483 148 W N 2.902 124.207 121.300 0.009 0.000 2.606 148 W HA 0.595 5.252 4.660 -0.004 0.000 0.332 148 W C -0.102 176.405 176.519 -0.021 0.000 1.052 148 W CA -0.645 56.706 57.345 0.009 0.000 1.223 148 W CB 1.442 30.919 29.460 0.029 0.000 1.383 148 W HN 0.390 nan 8.180 nan 0.000 0.524 149 K N 3.522 124.055 120.400 0.222 0.000 2.427 149 K HA 0.569 4.887 4.320 -0.004 0.000 0.252 149 K C -1.074 175.512 176.600 -0.024 0.000 0.931 149 K CA -0.776 55.548 56.287 0.062 0.000 0.793 149 K CB 2.120 34.616 32.500 -0.007 0.000 1.211 149 K HN 0.345 nan 8.250 nan 0.000 0.426 150 I N 3.088 123.567 120.570 -0.152 0.000 2.390 150 I HA 0.127 4.294 4.170 -0.004 0.000 0.283 150 I C -0.708 175.211 176.117 -0.329 0.000 1.016 150 I CA -0.473 60.585 61.300 -0.404 0.000 1.151 150 I CB 1.281 39.013 38.000 -0.447 0.000 1.293 150 I HN 0.660 nan 8.210 nan 0.000 0.458 151 D N 5.653 125.867 120.400 -0.310 0.000 2.746 151 D HA -0.177 4.461 4.640 -0.004 0.000 0.241 151 D C 1.259 177.489 176.300 -0.117 0.000 1.140 151 D CA 1.486 55.383 54.000 -0.172 0.000 0.707 151 D CB -0.743 40.007 40.800 -0.084 0.000 1.034 151 D HN 1.112 nan 8.370 nan 0.000 0.423 152 G N -0.873 107.860 108.800 -0.112 0.000 2.284 152 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.268 152 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.268 152 G C 0.562 175.426 174.900 -0.061 0.000 0.980 152 G CA 1.055 46.111 45.100 -0.073 0.000 0.631 152 G HN 1.320 nan 8.290 nan 0.000 0.548 153 A N 0.177 122.952 122.820 -0.076 0.000 2.331 153 A HA 0.649 4.966 4.320 -0.004 0.000 0.283 153 A C 0.381 177.942 177.584 -0.038 0.000 1.142 153 A CA 0.349 52.354 52.037 -0.054 0.000 0.812 153 A CB 0.537 19.501 19.000 -0.061 0.000 1.074 153 A HN 0.568 nan 8.150 nan 0.000 0.497 154 E N 0.609 120.803 120.200 -0.010 0.000 2.384 154 E HA 0.263 4.610 4.350 -0.004 0.000 0.266 154 E C -0.205 176.411 176.600 0.026 0.000 1.012 154 E CA -0.240 56.174 56.400 0.023 0.000 0.901 154 E CB 0.458 30.176 29.700 0.030 0.000 0.967 154 E HN 0.504 nan 8.360 nan 0.000 0.435 155 R N 2.274 122.815 120.500 0.068 0.000 2.494 155 R HA 0.291 4.628 4.340 -0.004 0.000 0.305 155 R C -0.664 175.686 176.300 0.083 0.000 0.959 155 R CA -0.267 55.862 56.100 0.048 0.000 0.864 155 R CB 1.452 31.764 30.300 0.020 0.000 1.159 155 R HN 0.441 nan 8.270 nan 0.000 0.446 156 S N 0.537 116.268 115.700 0.051 0.000 2.613 156 S HA 0.205 4.672 4.470 -0.004 0.000 0.235 156 S C -0.203 174.421 174.600 0.039 0.000 1.073 156 S CA -0.102 58.138 58.200 0.066 0.000 0.899 156 S CB 0.467 63.702 63.200 0.058 0.000 0.818 156 S HN 0.607 nan 8.310 nan 0.000 0.484 157 S N 0.622 116.330 115.700 0.012 0.000 2.586 157 S HA 0.546 5.014 4.470 -0.004 0.000 0.274 157 S C 0.993 175.575 174.600 -0.031 0.000 1.281 157 S CA 0.049 58.249 58.200 0.001 0.000 1.035 157 S CB 1.187 64.388 63.200 0.002 0.000 0.962 157 S HN 0.687 nan 8.310 nan 0.000 0.512 158 G N 0.631 109.411 108.800 -0.034 0.000 2.132 158 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.228 158 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.228 158 G C -0.209 174.623 174.900 -0.113 0.000 1.000 158 G CA -0.164 44.895 45.100 -0.068 0.000 0.693 158 G HN 0.690 nan 8.290 nan 0.000 0.515 159 V N 1.401 121.273 119.914 -0.069 0.000 2.435 159 V HA 0.671 4.789 4.120 -0.004 0.000 0.290 159 V C 0.541 176.631 176.094 -0.007 0.000 1.030 159 V CA -0.681 61.576 62.300 -0.072 0.000 0.881 159 V CB 1.712 33.555 31.823 0.033 0.000 0.983 159 V HN 0.312 nan 8.190 nan 0.000 0.445 160 L N 5.269 126.480 121.223 -0.021 0.000 2.319 160 L HA 0.613 4.951 4.340 -0.004 0.000 0.281 160 L C -0.482 176.364 176.870 -0.041 0.000 1.005 160 L CA -0.497 54.334 54.840 -0.016 0.000 0.828 160 L CB 1.477 43.517 42.059 -0.033 0.000 1.227 160 L HN 0.545 nan 8.230 nan 0.000 0.415 161 N N 1.565 120.201 118.700 -0.107 0.000 2.314 161 N HA 0.563 5.301 4.740 -0.004 0.000 0.304 161 N C -1.057 174.043 175.510 -0.684 0.000 1.073 161 N CA -0.330 52.484 53.050 -0.393 0.000 0.822 161 N CB 2.416 40.665 38.487 -0.397 0.000 1.280 161 N HN 0.483 nan 8.380 nan 0.000 0.489 162 S N 0.859 116.022 115.700 -0.895 0.000 2.541 162 S HA 0.693 5.161 4.470 -0.004 0.000 0.271 162 S C -1.854 172.324 174.600 -0.704 0.000 1.133 162 S CA -0.702 57.161 58.200 -0.562 0.000 0.876 162 S CB 0.837 63.933 63.200 -0.174 0.000 1.105 162 S HN 0.415 nan 8.310 nan 0.000 0.470 163 W N 2.448 123.824 121.300 0.128 0.000 2.844 163 W HA 0.386 5.044 4.660 -0.004 0.000 0.340 163 W C 0.037 176.622 176.519 0.110 0.000 1.093 163 W CA -0.776 56.655 57.345 0.144 0.000 1.212 163 W CB 1.579 31.129 29.460 0.151 0.000 1.422 163 W HN 0.777 nan 8.180 nan 0.000 0.515 164 T N -1.343 113.387 114.554 0.293 0.000 2.918 164 T HA 0.247 4.594 4.350 -0.004 0.000 0.283 164 T C 0.082 174.909 174.700 0.213 0.000 1.001 164 T CA -0.666 61.540 62.100 0.176 0.000 1.041 164 T CB 1.717 70.620 68.868 0.058 0.000 1.028 164 T HN 0.183 nan 8.240 nan 0.000 0.511 165 D N 0.850 121.329 120.400 0.131 0.000 2.363 165 D HA 0.050 4.687 4.640 -0.004 0.000 0.240 165 D C 0.422 176.706 176.300 -0.027 0.000 1.236 165 D CA -0.136 53.934 54.000 0.115 0.000 0.927 165 D CB 0.501 41.346 40.800 0.075 0.000 1.150 165 D HN 0.671 nan 8.370 nan 0.000 0.458 166 Q N 0.722 120.452 119.800 -0.116 0.000 2.330 166 Q HA -0.044 4.293 4.340 -0.004 0.000 0.279 166 Q C -0.663 175.156 176.000 -0.302 0.000 1.024 166 Q CA -0.026 55.446 55.803 -0.551 0.000 0.900 166 Q CB 0.529 29.022 28.738 -0.407 0.000 1.221 166 Q HN 0.276 nan 8.270 nan 0.000 0.396 167 D N 1.002 121.199 120.400 -0.338 0.000 2.425 167 D HA -0.039 4.598 4.640 -0.004 0.000 0.247 167 D C 0.854 177.076 176.300 -0.130 0.000 1.147 167 D CA 0.492 54.380 54.000 -0.186 0.000 0.879 167 D CB 0.865 41.560 40.800 -0.174 0.000 1.179 167 D HN 0.580 nan 8.370 nan 0.000 0.456 168 S N 1.373 117.028 115.700 -0.077 0.000 2.481 168 S HA -0.089 4.379 4.470 -0.004 0.000 0.231 168 S C 1.438 176.013 174.600 -0.043 0.000 0.996 168 S CA 0.664 58.839 58.200 -0.043 0.000 0.942 168 S CB 0.180 63.373 63.200 -0.011 0.000 0.768 168 S HN 0.324 nan 8.310 nan 0.000 0.520 169 S N 1.990 117.657 115.700 -0.055 0.000 2.510 169 S HA 0.075 4.542 4.470 -0.004 0.000 0.230 169 S C 1.161 175.725 174.600 -0.060 0.000 1.066 169 S CA 0.562 58.734 58.200 -0.047 0.000 0.941 169 S CB -0.107 63.070 63.200 -0.039 0.000 0.829 169 S HN 0.862 nan 8.310 nan 0.000 0.530 170 D N 0.499 120.853 120.400 -0.076 0.000 2.395 170 D HA 0.223 4.860 4.640 -0.004 0.000 0.213 170 D C 0.118 176.352 176.300 -0.110 0.000 1.110 170 D CA 0.221 54.173 54.000 -0.081 0.000 0.835 170 D CB -0.275 40.486 40.800 -0.065 0.000 0.965 170 D HN 0.032 nan 8.370 nan 0.000 0.505 171 S N -0.856 114.762 115.700 -0.137 0.000 3.473 171 S HA -0.209 4.259 4.470 -0.004 0.000 0.339 171 S C 0.682 175.170 174.600 -0.187 0.000 1.148 171 S CA 1.159 59.254 58.200 -0.176 0.000 0.969 171 S CB -2.743 60.357 63.200 -0.167 0.000 0.936 171 S HN 0.837 nan 8.310 nan 0.000 0.530 172 T N -1.753 112.675 114.554 -0.209 0.000 2.910 172 T HA 0.763 5.110 4.350 -0.004 0.000 0.279 172 T C -0.316 174.068 174.700 -0.525 0.000 0.989 172 T CA -0.652 61.346 62.100 -0.170 0.000 0.968 172 T CB 0.957 69.766 68.868 -0.097 0.000 1.135 172 T HN 0.180 nan 8.240 nan 0.000 0.562 173 Y N -1.019 119.046 120.300 -0.392 0.000 2.570 173 Y HA 0.661 5.208 4.550 -0.004 0.000 0.345 173 Y C 0.255 175.607 175.900 -0.914 0.000 1.014 173 Y CA -0.825 56.935 58.100 -0.567 0.000 1.063 173 Y CB 2.796 40.858 38.460 -0.665 0.000 1.272 173 Y HN 0.793 nan 8.280 nan 0.000 0.477 174 S N 2.405 117.939 115.700 -0.278 0.000 2.595 174 S HA 0.708 5.175 4.470 -0.004 0.000 0.281 174 S C -1.373 173.366 174.600 0.232 0.000 1.117 174 S CA -0.905 57.265 58.200 -0.050 0.000 0.873 174 S CB 2.097 65.271 63.200 -0.045 0.000 1.108 174 S HN 0.655 nan 8.310 nan 0.000 0.477 175 M N 1.854 121.666 119.600 0.353 0.000 2.501 175 M HA 0.637 5.114 4.480 -0.004 0.000 0.293 175 M C -1.400 174.977 176.300 0.128 0.000 1.192 175 M CA -0.349 55.046 55.300 0.158 0.000 0.886 175 M CB 2.116 34.853 32.600 0.229 0.000 1.710 175 M HN 0.639 nan 8.290 nan 0.000 0.457 176 S N 1.869 117.572 115.700 0.005 0.000 2.482 176 S HA 0.718 5.185 4.470 -0.004 0.000 0.303 176 S C -1.400 173.212 174.600 0.019 0.000 1.091 176 S CA -0.434 57.876 58.200 0.182 0.000 1.057 176 S CB 1.717 65.039 63.200 0.204 0.000 1.031 176 S HN 0.724 nan 8.310 nan 0.000 0.485 177 S N 2.928 118.705 115.700 0.129 0.000 2.672 177 S HA 0.637 5.104 4.470 -0.004 0.000 0.291 177 S C -1.181 173.630 174.600 0.350 0.000 1.145 177 S CA -0.413 57.914 58.200 0.212 0.000 1.013 177 S CB 1.242 64.633 63.200 0.318 0.000 1.017 177 S HN 0.748 nan 8.310 nan 0.000 0.487 178 T N 4.985 119.630 114.554 0.152 0.000 2.786 178 T HA 0.421 4.768 4.350 -0.004 0.000 0.283 178 T C -0.747 173.784 174.700 -0.282 0.000 0.992 178 T CA -0.397 61.694 62.100 -0.014 0.000 0.954 178 T CB 1.027 69.859 68.868 -0.061 0.000 0.934 178 T HN 0.560 nan 8.240 nan 0.000 0.440 179 L N 5.099 125.899 121.223 -0.705 0.000 2.281 179 L HA 0.502 4.839 4.340 -0.004 0.000 0.285 179 L C 0.497 177.100 176.870 -0.446 0.000 1.074 179 L CA -0.021 54.289 54.840 -0.884 0.000 0.817 179 L CB 0.542 41.685 42.059 -1.528 0.000 1.168 179 L HN 0.723 nan 8.230 nan 0.000 0.434 180 T N 4.626 119.005 114.554 -0.293 0.000 2.733 180 T HA 0.640 4.988 4.350 -0.004 0.000 0.294 180 T C -0.211 174.406 174.700 -0.139 0.000 0.956 180 T CA -0.619 61.370 62.100 -0.185 0.000 0.987 180 T CB 0.222 69.014 68.868 -0.126 0.000 0.920 180 T HN 0.514 nan 8.240 nan 0.000 0.470 181 L N 2.917 124.067 121.223 -0.120 0.000 2.333 181 L HA 0.660 4.997 4.340 -0.004 0.000 0.263 181 L C 0.907 177.763 176.870 -0.024 0.000 1.014 181 L CA -1.325 53.490 54.840 -0.041 0.000 0.820 181 L CB 2.560 44.630 42.059 0.017 0.000 1.352 181 L HN 0.839 nan 8.230 nan 0.000 0.421 182 T N -3.126 111.441 114.554 0.022 0.000 2.847 182 T HA 0.188 4.536 4.350 -0.004 0.000 0.279 182 T C 0.802 175.543 174.700 0.069 0.000 0.984 182 T CA -0.600 61.514 62.100 0.024 0.000 0.988 182 T CB 1.671 70.558 68.868 0.033 0.000 1.040 182 T HN 0.683 nan 8.240 nan 0.000 0.528 183 K N 0.129 120.566 120.400 0.062 0.000 2.057 183 K HA -0.163 4.154 4.320 -0.004 0.000 0.207 183 K C 1.517 178.205 176.600 0.146 0.000 1.049 183 K CA 1.680 58.039 56.287 0.119 0.000 0.931 183 K CB -0.307 32.240 32.500 0.079 0.000 0.714 183 K HN 0.601 nan 8.250 nan 0.000 0.440 184 D N 1.068 121.523 120.400 0.092 0.000 2.106 184 D HA -0.192 4.445 4.640 -0.004 0.000 0.191 184 D C 1.768 178.130 176.300 0.104 0.000 0.997 184 D CA 1.641 55.688 54.000 0.077 0.000 0.834 184 D CB -0.275 40.556 40.800 0.050 0.000 0.956 184 D HN 0.435 nan 8.370 nan 0.000 0.448 185 E N -0.311 119.966 120.200 0.129 0.000 2.085 185 E HA -0.229 4.119 4.350 -0.004 0.000 0.194 185 E C 2.131 178.906 176.600 0.291 0.000 0.994 185 E CA 0.749 57.260 56.400 0.185 0.000 0.801 185 E CB -0.382 29.415 29.700 0.161 0.000 0.743 185 E HN 0.341 nan 8.360 nan 0.000 0.453 186 Y N 2.250 122.632 120.300 0.137 0.000 2.128 186 Y HA -0.229 4.319 4.550 -0.004 0.000 0.284 186 Y C 1.778 177.820 175.900 0.237 0.000 1.154 186 Y CA 1.862 60.063 58.100 0.169 0.000 1.149 186 Y CB -0.143 38.327 38.460 0.016 0.000 0.976 186 Y HN -0.024 nan 8.280 nan 0.000 0.505 187 E N -0.401 119.818 120.200 0.032 0.000 2.338 187 E HA -0.151 4.197 4.350 -0.004 0.000 0.197 187 E C 2.024 178.571 176.600 -0.089 0.000 1.007 187 E CA 0.519 56.868 56.400 -0.085 0.000 0.849 187 E CB -0.120 29.567 29.700 -0.021 0.000 0.774 187 E HN 0.455 nan 8.360 nan 0.000 0.506 188 R N 0.108 120.561 120.500 -0.079 0.000 2.328 188 R HA -0.010 4.327 4.340 -0.004 0.000 0.207 188 R C 0.526 176.390 176.300 -0.727 0.000 1.056 188 R CA 0.681 56.570 56.100 -0.350 0.000 1.016 188 R CB 0.021 30.086 30.300 -0.391 0.000 0.872 188 R HN 0.247 nan 8.270 nan 0.000 0.471 189 H N -3.391 115.648 119.070 -0.051 0.000 2.943 189 H HA 0.181 4.734 4.556 -0.004 0.000 0.323 189 H C 0.039 175.288 175.328 -0.132 0.000 1.296 189 H CA -0.564 55.412 56.048 -0.120 0.000 1.155 189 H CB 1.763 31.404 29.762 -0.202 0.000 1.882 189 H HN -0.169 nan 8.280 nan 0.000 0.553 190 S N -0.344 115.313 115.700 -0.071 0.000 2.769 190 S HA 0.061 4.529 4.470 -0.004 0.000 0.258 190 S C 0.260 174.770 174.600 -0.149 0.000 1.080 190 S CA 0.090 58.254 58.200 -0.061 0.000 0.943 190 S CB 0.391 63.565 63.200 -0.043 0.000 0.893 190 S HN 0.414 nan 8.310 nan 0.000 0.490 191 S N 1.172 116.676 115.700 -0.327 0.000 2.452 191 S HA 0.640 5.107 4.470 -0.004 0.000 0.284 191 S C -1.784 172.446 174.600 -0.616 0.000 1.171 191 S CA -0.300 57.692 58.200 -0.347 0.000 1.064 191 S CB 0.180 63.243 63.200 -0.228 0.000 0.967 191 S HN 0.440 nan 8.310 nan 0.000 0.484 192 Y N 2.299 122.347 120.300 -0.420 0.000 2.326 192 Y HA 0.418 4.965 4.550 -0.004 0.000 0.329 192 Y C 0.593 176.360 175.900 -0.222 0.000 0.973 192 Y CA -0.717 57.185 58.100 -0.329 0.000 1.162 192 Y CB 2.013 40.125 38.460 -0.580 0.000 1.147 192 Y HN 0.631 nan 8.280 nan 0.000 0.456 193 T N -0.215 114.388 114.554 0.082 0.000 2.876 193 T HA 0.527 4.875 4.350 -0.004 0.000 0.289 193 T C -1.190 173.455 174.700 -0.092 0.000 1.014 193 T CA -0.787 61.312 62.100 -0.001 0.000 0.986 193 T CB 1.429 70.263 68.868 -0.056 0.000 1.021 193 T HN 0.729 nan 8.240 nan 0.000 0.458 194 c N 3.674 122.093 118.600 -0.302 0.000 2.301 194 c HA 0.697 5.265 4.570 -0.004 0.000 0.323 194 c C -0.240 173.612 174.090 -0.398 0.000 1.265 194 c CA -0.351 55.541 56.329 -0.728 0.000 1.503 194 c CB -0.514 41.548 42.510 -0.746 0.000 2.195 194 c HN 1.086 nan 8.230 nan 0.000 0.477 195 E N 4.386 124.373 120.200 -0.355 0.000 2.176 195 E HA 0.665 5.012 4.350 -0.004 0.000 0.267 195 E C -0.889 175.596 176.600 -0.192 0.000 0.893 195 E CA -0.312 55.965 56.400 -0.206 0.000 0.761 195 E CB 1.729 31.347 29.700 -0.137 0.000 1.133 195 E HN 0.878 nan 8.360 nan 0.000 0.409 196 A N 3.671 126.400 122.820 -0.152 0.000 2.288 196 A HA 0.516 4.833 4.320 -0.004 0.000 0.320 196 A C -0.521 177.013 177.584 -0.083 0.000 1.217 196 A CA -0.537 51.421 52.037 -0.132 0.000 0.840 196 A CB 1.401 20.309 19.000 -0.152 0.000 1.179 196 A HN 0.562 nan 8.150 nan 0.000 0.504 197 T N 3.229 117.746 114.554 -0.062 0.000 2.779 197 T HA 0.544 4.891 4.350 -0.004 0.000 0.280 197 T C -0.583 174.118 174.700 0.002 0.000 0.987 197 T CA -0.108 61.974 62.100 -0.031 0.000 0.966 197 T CB 0.383 69.231 68.868 -0.033 0.000 0.933 197 T HN 0.732 nan 8.240 nan 0.000 0.442 198 H N 2.047 121.048 119.070 -0.115 0.000 2.961 198 H HA 0.247 4.801 4.556 -0.004 0.000 0.371 198 H C 0.678 175.963 175.328 -0.071 0.000 1.190 198 H CA -0.822 55.148 56.048 -0.130 0.000 1.138 198 H CB 1.784 31.435 29.762 -0.185 0.000 1.816 198 H HN 0.542 nan 8.280 nan 0.000 0.551 199 K N 0.628 120.660 120.400 -0.614 0.000 2.362 199 K HA -0.128 4.190 4.320 -0.004 0.000 0.202 199 K C 1.191 177.687 176.600 -0.174 0.000 1.045 199 K CA 2.321 58.387 56.287 -0.368 0.000 0.936 199 K CB -0.398 31.866 32.500 -0.394 0.000 0.747 199 K HN 0.513 nan 8.250 nan 0.000 0.467 200 T N -3.253 111.275 114.554 -0.043 0.000 3.085 200 T HA 0.049 4.396 4.350 -0.004 0.000 0.263 200 T C 0.682 175.425 174.700 0.072 0.000 1.127 200 T CA 0.179 62.345 62.100 0.111 0.000 1.103 200 T CB -0.008 69.030 68.868 0.283 0.000 0.921 200 T HN 0.191 nan 8.240 nan 0.000 0.510 201 S N 0.352 116.080 115.700 0.046 0.000 2.546 201 S HA 0.464 4.931 4.470 -0.004 0.000 0.274 201 S C 0.999 175.600 174.600 0.001 0.000 1.121 201 S CA -0.210 58.005 58.200 0.025 0.000 0.887 201 S CB 1.782 65.000 63.200 0.029 0.000 1.094 201 S HN 0.345 nan 8.310 nan 0.000 0.474 202 T N 0.416 114.968 114.554 -0.003 0.000 3.023 202 T HA 0.128 4.475 4.350 -0.004 0.000 0.266 202 T C 0.796 175.489 174.700 -0.011 0.000 1.093 202 T CA 0.601 62.695 62.100 -0.011 0.000 1.129 202 T CB -0.457 68.405 68.868 -0.010 0.000 0.899 202 T HN 0.680 nan 8.240 nan 0.000 0.491 203 S N 1.991 117.686 115.700 -0.007 0.000 2.462 203 S HA 0.596 5.063 4.470 -0.004 0.000 0.294 203 S C -2.996 171.595 174.600 -0.015 0.000 1.144 203 S CA -1.808 56.385 58.200 -0.011 0.000 1.088 203 S CB 1.080 64.274 63.200 -0.010 0.000 1.009 203 S HN 0.018 nan 8.310 nan 0.000 0.484 204 P HA 0.091 nan 4.420 nan 0.000 0.266 204 P C -0.540 176.738 177.300 -0.036 0.000 1.193 204 P CA -0.151 62.929 63.100 -0.034 0.000 0.770 204 P CB 0.260 31.934 31.700 -0.043 0.000 0.836 205 I N 2.768 123.312 120.570 -0.045 0.000 2.352 205 I HA 0.115 4.283 4.170 -0.004 0.000 0.290 205 I C 0.498 176.576 176.117 -0.066 0.000 1.036 205 I CA 0.512 61.785 61.300 -0.045 0.000 1.336 205 I CB 0.202 38.173 38.000 -0.048 0.000 1.407 205 I HN 0.229 nan 8.210 nan 0.000 0.497 206 T N 7.185 121.706 114.554 -0.055 0.000 2.779 206 T HA 0.436 4.783 4.350 -0.004 0.000 0.280 206 T C 0.012 174.678 174.700 -0.056 0.000 0.987 206 T CA -0.843 61.217 62.100 -0.066 0.000 0.966 206 T CB 1.561 70.397 68.868 -0.053 0.000 0.933 206 T HN 0.257 nan 8.240 nan 0.000 0.442 207 K N 2.579 122.936 120.400 -0.072 0.000 2.397 207 K HA 0.744 5.061 4.320 -0.004 0.000 0.253 207 K C -0.523 176.071 176.600 -0.011 0.000 0.932 207 K CA -0.682 55.581 56.287 -0.040 0.000 0.795 207 K CB 2.081 34.547 32.500 -0.056 0.000 1.159 207 K HN 0.837 nan 8.250 nan 0.000 0.424 208 S N 1.139 116.863 115.700 0.040 0.000 2.625 208 S HA 0.838 5.305 4.470 -0.004 0.000 0.271 208 S C -0.864 173.834 174.600 0.164 0.000 1.161 208 S CA -0.924 57.311 58.200 0.059 0.000 0.820 208 S CB 1.390 64.571 63.200 -0.031 0.000 1.137 208 S HN 0.496 nan 8.310 nan 0.000 0.470 209 F N -1.219 118.797 119.950 0.110 0.000 2.745 209 F HA 0.763 5.288 4.527 -0.004 0.000 0.316 209 F C -1.660 174.237 175.800 0.163 0.000 1.155 209 F CA -1.039 57.027 58.000 0.109 0.000 0.937 209 F CB 0.939 39.999 39.000 0.101 0.000 1.361 209 F HN 0.531 nan 8.300 nan 0.000 0.472 210 N N 1.338 120.211 118.700 0.288 0.000 2.354 210 N HA 0.295 5.033 4.740 -0.004 0.000 0.287 210 N C 0.384 176.116 175.510 0.370 0.000 1.016 210 N CA -0.679 52.486 53.050 0.191 0.000 0.871 210 N CB 2.595 41.146 38.487 0.108 0.000 1.299 210 N HN 0.883 nan 8.380 nan 0.000 0.482 211 R N 2.076 122.767 120.500 0.318 0.000 2.105 211 R HA -0.084 4.254 4.340 -0.004 0.000 0.239 211 R C 1.374 177.767 176.300 0.156 0.000 1.135 211 R CA 1.758 58.020 56.100 0.270 0.000 0.967 211 R CB -0.409 29.852 30.300 -0.064 0.000 0.861 211 R HN 0.648 nan 8.270 nan 0.000 0.442 212 G N 0.179 109.037 108.800 0.097 0.000 2.916 212 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.205 212 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.205 212 G C -0.421 174.526 174.900 0.080 0.000 1.163 212 G CA 0.274 45.412 45.100 0.063 0.000 0.821 212 G HN 0.483 nan 8.290 nan 0.000 0.515 213 E N 0.000 120.273 120.200 0.121 0.000 2.725 213 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 213 E CA 0.000 56.463 56.400 0.106 0.000 0.976 213 E CB 0.000 29.767 29.700 0.111 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440