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 1riu_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 0.000 176.317 176.300 0.029 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 1.274 121.861 120.570 0.029 0.000 2.416 2 I HA 0.255 4.423 4.170 -0.003 0.000 0.288 2 I C 0.069 176.206 176.117 0.033 0.000 1.051 2 I CA -0.681 60.637 61.300 0.030 0.000 1.375 2 I CB 1.023 39.037 38.000 0.024 0.000 1.407 2 I HN 0.029 nan 8.210 nan 0.000 0.516 3 V N 7.604 127.541 119.914 0.039 0.000 2.432 3 V HA 0.290 4.408 4.120 -0.003 0.000 0.275 3 V C 0.334 176.459 176.094 0.051 0.000 1.043 3 V CA -0.486 61.843 62.300 0.047 0.000 0.925 3 V CB 1.261 33.113 31.823 0.048 0.000 0.985 3 V HN 0.557 nan 8.190 nan 0.000 0.466 4 M N 4.066 123.699 119.600 0.055 0.000 2.180 4 M HA 0.431 4.909 4.480 -0.003 0.000 0.350 4 M C -0.148 176.201 176.300 0.082 0.000 1.125 4 M CA -0.153 55.180 55.300 0.056 0.000 1.031 4 M CB 1.157 33.776 32.600 0.033 0.000 1.623 4 M HN 0.522 nan 8.290 nan 0.000 0.451 5 T N 3.699 118.305 114.554 0.087 0.000 2.792 5 T HA 0.488 4.836 4.350 -0.003 0.000 0.280 5 T C -0.145 174.625 174.700 0.116 0.000 0.990 5 T CA -0.581 61.577 62.100 0.097 0.000 0.960 5 T CB 1.289 70.207 68.868 0.084 0.000 0.939 5 T HN 0.495 nan 8.240 nan 0.000 0.439 6 Q N 1.790 121.666 119.800 0.127 0.000 2.674 6 Q HA 0.458 4.796 4.340 -0.003 0.000 0.249 6 Q C 1.040 177.113 176.000 0.121 0.000 1.011 6 Q CA -0.599 55.295 55.803 0.151 0.000 0.734 6 Q CB 1.339 30.184 28.738 0.180 0.000 1.201 6 Q HN 0.867 nan 8.270 nan 0.000 0.498 7 A N 2.026 124.910 122.820 0.106 0.000 1.884 7 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 7 A C 1.198 178.828 177.584 0.075 0.000 1.197 7 A CA 1.761 53.847 52.037 0.082 0.000 0.637 7 A CB -0.348 18.695 19.000 0.072 0.000 0.827 7 A HN 0.660 nan 8.150 nan 0.000 0.450 8 A N 0.235 123.105 122.820 0.083 0.000 2.451 8 A HA 0.455 4.773 4.320 -0.003 0.000 0.266 8 A C -0.744 176.883 177.584 0.072 0.000 1.119 8 A CA -0.708 51.371 52.037 0.071 0.000 0.786 8 A CB 0.141 19.183 19.000 0.071 0.000 1.061 8 A HN 0.375 nan 8.150 nan 0.000 0.503 9 P HA -0.034 nan 4.420 nan 0.000 0.220 9 P C 0.316 177.647 177.300 0.052 0.000 1.152 9 P CA 1.387 64.516 63.100 0.049 0.000 0.812 9 P CB 0.150 31.871 31.700 0.035 0.000 0.792 10 S N -1.834 113.896 115.700 0.051 0.000 2.588 10 S HA 0.546 5.014 4.470 -0.003 0.000 0.269 10 S C -1.389 173.238 174.600 0.045 0.000 1.157 10 S CA -0.801 57.432 58.200 0.056 0.000 0.824 10 S CB 2.219 65.450 63.200 0.052 0.000 1.126 10 S HN -0.078 nan 8.310 nan 0.000 0.464 11 V N 2.269 122.205 119.914 0.036 0.000 2.612 11 V HA 0.708 4.826 4.120 -0.003 0.000 0.301 11 V C -2.865 173.226 176.094 -0.005 0.000 1.059 11 V CA -1.883 60.422 62.300 0.009 0.000 0.886 11 V CB 2.291 34.106 31.823 -0.013 0.000 1.007 11 V HN 0.922 nan 8.190 nan 0.000 0.426 12 P HA 0.516 nan 4.420 nan 0.000 0.290 12 P C -1.306 175.978 177.300 -0.027 0.000 1.276 12 P CA -0.199 62.911 63.100 0.017 0.000 0.808 12 P CB 1.896 33.625 31.700 0.049 0.000 0.966 13 V N 1.214 121.098 119.914 -0.049 0.000 3.012 13 V HA 0.461 4.579 4.120 -0.003 0.000 0.307 13 V C 0.127 176.171 176.094 -0.084 0.000 1.166 13 V CA -0.696 61.549 62.300 -0.092 0.000 0.974 13 V CB 2.001 33.714 31.823 -0.183 0.000 1.040 13 V HN 0.641 nan 8.190 nan 0.000 0.428 14 T N 3.030 117.535 114.554 -0.081 0.000 2.829 14 T HA 0.575 4.922 4.350 -0.003 0.000 0.282 14 T C -2.723 171.922 174.700 -0.092 0.000 0.990 14 T CA -1.988 60.066 62.100 -0.077 0.000 1.028 14 T CB 1.599 70.433 68.868 -0.057 0.000 0.951 14 T HN 0.481 nan 8.240 nan 0.000 0.460 15 P HA 0.269 nan 4.420 nan 0.000 0.264 15 P C 0.928 178.183 177.300 -0.074 0.000 1.183 15 P CA 1.062 64.109 63.100 -0.088 0.000 0.763 15 P CB 0.378 32.032 31.700 -0.078 0.000 0.807 16 G N 1.556 110.311 108.800 -0.074 0.000 2.254 16 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.225 16 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.225 16 G C 0.086 174.949 174.900 -0.062 0.000 1.003 16 G CA 0.200 45.264 45.100 -0.061 0.000 0.622 16 G HN 0.666 nan 8.290 nan 0.000 0.507 17 E N 0.828 120.984 120.200 -0.074 0.000 2.239 17 E HA 0.710 5.057 4.350 -0.003 0.000 0.261 17 E C 0.338 176.890 176.600 -0.080 0.000 1.016 17 E CA -0.160 56.199 56.400 -0.069 0.000 0.882 17 E CB 1.440 31.100 29.700 -0.065 0.000 1.190 17 E HN 0.579 nan 8.360 nan 0.000 0.415 18 S N 0.407 116.070 115.700 -0.061 0.000 2.646 18 S HA 0.630 5.098 4.470 -0.003 0.000 0.276 18 S C -0.323 174.242 174.600 -0.058 0.000 1.222 18 S CA -0.747 57.425 58.200 -0.048 0.000 1.014 18 S CB 1.723 64.904 63.200 -0.031 0.000 0.991 18 S HN 0.549 nan 8.310 nan 0.000 0.533 19 V N 0.690 120.582 119.914 -0.037 0.000 3.242 19 V HA 0.818 4.936 4.120 -0.003 0.000 0.298 19 V C -1.283 174.836 176.094 0.041 0.000 1.352 19 V CA -0.156 62.114 62.300 -0.051 0.000 1.052 19 V CB 2.275 33.993 31.823 -0.175 0.000 1.101 19 V HN 1.477 nan 8.190 nan 0.000 0.446 20 S N 3.942 119.656 115.700 0.022 0.000 2.569 20 S HA 0.828 5.296 4.470 -0.003 0.000 0.280 20 S C -1.147 173.476 174.600 0.037 0.000 1.111 20 S CA -0.758 57.466 58.200 0.040 0.000 0.887 20 S CB 1.912 65.121 63.200 0.014 0.000 1.095 20 S HN 0.723 nan 8.310 nan 0.000 0.476 21 I N 2.232 122.819 120.570 0.028 0.000 2.545 21 I HA 0.499 4.667 4.170 -0.003 0.000 0.292 21 I C -0.015 176.207 176.117 0.176 0.000 1.040 21 I CA -0.589 60.762 61.300 0.085 0.000 1.068 21 I CB 2.470 40.517 38.000 0.078 0.000 1.251 21 I HN 0.924 nan 8.210 nan 0.000 0.424 22 S N 4.498 120.348 115.700 0.250 0.000 2.664 22 S HA 0.760 5.228 4.470 -0.003 0.000 0.304 22 S C -0.753 174.090 174.600 0.404 0.000 1.099 22 S CA -0.678 57.717 58.200 0.324 0.000 1.003 22 S CB 2.204 65.518 63.200 0.191 0.000 1.092 22 S HN 0.804 nan 8.310 nan 0.000 0.525 23 c N 1.683 120.520 118.600 0.395 0.000 2.880 23 c HA 0.820 5.388 4.570 -0.003 0.000 0.320 23 c C -0.901 173.344 174.090 0.258 0.000 1.176 23 c CA -0.423 56.069 56.329 0.271 0.000 1.390 23 c CB 1.200 43.771 42.510 0.101 0.000 1.846 23 c HN 1.205 nan 8.230 nan 0.000 0.478 24 R N 2.866 123.476 120.500 0.183 0.000 2.744 24 R HA 0.790 5.128 4.340 -0.003 0.000 0.279 24 R C -0.688 175.703 176.300 0.152 0.000 0.977 24 R CA -0.033 56.166 56.100 0.165 0.000 0.906 24 R CB 2.235 32.593 30.300 0.097 0.000 1.197 24 R HN 0.989 nan 8.270 nan 0.000 0.463 25 S N 0.618 116.421 115.700 0.172 0.000 2.568 25 S HA 0.191 4.659 4.470 -0.003 0.000 0.302 25 S C 0.681 175.335 174.600 0.090 0.000 1.082 25 S CA -0.452 57.825 58.200 0.128 0.000 1.009 25 S CB 1.846 65.145 63.200 0.166 0.000 1.069 25 S HN 0.714 nan 8.310 nan 0.000 0.500 26 S N 1.228 116.968 115.700 0.066 0.000 2.522 26 S HA 0.058 4.526 4.470 -0.003 0.000 0.227 26 S C 0.962 175.591 174.600 0.049 0.000 0.986 26 S CA 0.691 58.922 58.200 0.052 0.000 0.929 26 S CB -0.467 62.759 63.200 0.043 0.000 0.769 26 S HN 0.660 nan 8.310 nan 0.000 0.529 27 S N 1.612 117.330 115.700 0.030 0.000 2.784 27 S HA 0.091 4.559 4.470 -0.003 0.000 0.266 27 S C 1.158 175.730 174.600 -0.047 0.000 1.079 27 S CA 0.123 58.320 58.200 -0.005 0.000 0.989 27 S CB -0.249 62.947 63.200 -0.006 0.000 0.926 27 S HN 0.703 nan 8.310 nan 0.000 0.497 28 N N 2.267 120.921 118.700 -0.076 0.000 2.571 28 N HA 0.174 4.911 4.740 -0.003 0.000 0.189 28 N C 1.180 176.466 175.510 -0.373 0.000 1.154 28 N CA 1.226 54.147 53.050 -0.216 0.000 0.907 28 N CB -0.517 37.815 38.487 -0.257 0.000 0.977 28 N HN 0.504 nan 8.380 nan 0.000 0.449 29 G N -1.825 106.851 108.800 -0.206 0.000 2.195 29 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.246 29 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.246 29 G C -0.279 174.591 174.900 -0.050 0.000 0.984 29 G CA 0.107 45.114 45.100 -0.153 0.000 0.633 29 G HN 0.485 nan 8.290 nan 0.000 0.525 30 Y N 0.782 121.068 120.300 -0.024 0.000 2.376 30 Y HA 0.570 5.118 4.550 -0.003 0.000 0.325 30 Y C 0.725 176.513 175.900 -0.187 0.000 1.199 30 Y CA -0.606 57.390 58.100 -0.173 0.000 1.206 30 Y CB 1.705 39.932 38.460 -0.388 0.000 1.229 30 Y HN 0.014 nan 8.280 nan 0.000 0.480 31 T N 2.456 116.979 114.554 -0.051 0.000 2.756 31 T HA 0.215 4.563 4.350 -0.003 0.000 0.290 31 T C -0.922 173.641 174.700 -0.227 0.000 0.985 31 T CA -0.566 61.516 62.100 -0.030 0.000 0.955 31 T CB -0.130 68.782 68.868 0.074 0.000 0.930 31 T HN 0.350 nan 8.240 nan 0.000 0.451 32 Y N 3.778 124.007 120.300 -0.118 0.000 2.736 32 Y HA 0.467 5.015 4.550 -0.003 0.000 0.339 32 Y C -0.007 175.565 175.900 -0.548 0.000 1.301 32 Y CA -0.697 57.231 58.100 -0.286 0.000 1.676 32 Y CB -0.013 38.318 38.460 -0.216 0.000 1.725 32 Y HN 0.422 nan 8.280 nan 0.000 0.466 33 L N 2.795 123.659 121.223 -0.599 0.000 2.381 33 L HA 0.577 4.915 4.340 -0.003 0.000 0.274 33 L C -1.203 175.258 176.870 -0.681 0.000 0.988 33 L CA -0.401 53.967 54.840 -0.786 0.000 0.824 33 L CB 0.874 42.217 42.059 -1.193 0.000 1.263 33 L HN 0.289 nan 8.230 nan 0.000 0.410 34 H N 2.397 121.230 119.070 -0.396 0.000 2.731 34 H HA 0.442 4.996 4.556 -0.004 0.000 0.368 34 H C -1.644 173.374 175.328 -0.517 0.000 1.168 34 H CA -0.648 55.179 56.048 -0.370 0.000 1.181 34 H CB 1.395 30.941 29.762 -0.359 0.000 1.743 34 H HN 0.606 nan 8.280 nan 0.000 0.547 35 W N 1.001 122.129 121.300 -0.287 0.000 2.702 35 W HA 0.505 5.163 4.660 -0.003 0.000 0.331 35 W C -0.946 175.285 176.519 -0.479 0.000 1.049 35 W CA -0.433 56.796 57.345 -0.193 0.000 1.230 35 W CB 1.184 30.591 29.460 -0.088 0.000 1.408 35 W HN 0.288 nan 8.180 nan 0.000 0.492 36 F N 3.008 123.204 119.950 0.411 0.000 2.577 36 F HA 0.610 5.135 4.527 -0.004 0.000 0.318 36 F C -0.515 175.419 175.800 0.223 0.000 1.065 36 F CA -1.347 56.808 58.000 0.258 0.000 0.929 36 F CB 1.468 40.612 39.000 0.240 0.000 1.237 36 F HN -0.008 nan 8.300 nan 0.000 0.468 37 L N 2.243 123.598 121.223 0.219 0.000 2.341 37 L HA 0.564 4.902 4.340 -0.003 0.000 0.278 37 L C -1.072 175.806 176.870 0.013 0.000 1.005 37 L CA -0.361 54.421 54.840 -0.097 0.000 0.818 37 L CB 1.833 43.767 42.059 -0.209 0.000 1.259 37 L HN 0.717 nan 8.230 nan 0.000 0.418 38 Q N 4.556 124.341 119.800 -0.025 0.000 2.347 38 Q HA 0.476 4.814 4.340 -0.003 0.000 0.265 38 Q C -0.971 175.019 176.000 -0.017 0.000 1.024 38 Q CA -0.591 55.239 55.803 0.045 0.000 0.731 38 Q CB 1.027 29.872 28.738 0.178 0.000 1.245 38 Q HN 0.738 nan 8.270 nan 0.000 0.472 39 R N 3.340 123.832 120.500 -0.013 0.000 2.582 39 R HA 0.311 4.649 4.340 -0.003 0.000 0.271 39 R C -2.293 174.016 176.300 0.014 0.000 1.078 39 R CA -1.700 54.399 56.100 -0.002 0.000 1.127 39 R CB 0.108 30.415 30.300 0.011 0.000 1.038 39 R HN 0.461 nan 8.270 nan 0.000 0.500 40 P HA -0.089 nan 4.420 nan 0.000 0.260 40 P C 0.447 177.759 177.300 0.021 0.000 1.172 40 P CA 1.202 64.318 63.100 0.027 0.000 0.760 40 P CB 0.391 32.106 31.700 0.025 0.000 0.773 41 G N 1.807 110.621 108.800 0.023 0.000 2.168 41 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.263 41 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.263 41 G C 0.093 174.997 174.900 0.006 0.000 0.977 41 G CA 0.029 45.138 45.100 0.015 0.000 0.659 41 G HN 0.579 nan 8.290 nan 0.000 0.533 42 Q N -0.323 119.481 119.800 0.006 0.000 2.418 42 Q HA 0.669 5.007 4.340 -0.003 0.000 0.276 42 Q C 0.477 176.473 176.000 -0.008 0.000 1.081 42 Q CA -0.246 55.557 55.803 0.000 0.000 0.864 42 Q CB 1.612 30.352 28.738 0.005 0.000 1.384 42 Q HN 0.537 nan 8.270 nan 0.000 0.467 43 S N -0.009 115.682 115.700 -0.015 0.000 2.617 43 S HA 0.474 4.942 4.470 -0.003 0.000 0.269 43 S C -2.411 172.177 174.600 -0.021 0.000 1.292 43 S CA -1.129 57.051 58.200 -0.034 0.000 1.010 43 S CB 0.421 63.599 63.200 -0.037 0.000 0.944 43 S HN 0.238 nan 8.310 nan 0.000 0.536 44 P HA 0.221 nan 4.420 nan 0.000 0.270 44 P C -0.969 176.375 177.300 0.074 0.000 1.223 44 P CA -0.287 62.815 63.100 0.002 0.000 0.785 44 P CB 0.214 31.828 31.700 -0.142 0.000 0.923 45 Q N 0.661 120.565 119.800 0.173 0.000 2.315 45 Q HA 0.555 4.893 4.340 -0.003 0.000 0.273 45 Q C -1.359 174.791 176.000 0.249 0.000 1.053 45 Q CA -1.240 54.663 55.803 0.167 0.000 0.817 45 Q CB 1.225 30.002 28.738 0.064 0.000 1.326 45 Q HN 0.153 nan 8.270 nan 0.000 0.423 46 L N 3.200 124.537 121.223 0.191 0.000 2.410 46 L HA 0.161 4.499 4.340 -0.003 0.000 0.273 46 L C -0.503 176.292 176.870 -0.124 0.000 1.152 46 L CA 0.412 55.211 54.840 -0.069 0.000 0.855 46 L CB 0.375 42.380 42.059 -0.091 0.000 1.129 46 L HN 0.976 nan 8.230 nan 0.000 0.463 47 L N 4.836 125.934 121.223 -0.208 0.000 2.435 47 L HA 0.358 4.696 4.340 -0.003 0.000 0.195 47 L C 0.110 176.889 176.870 -0.151 0.000 1.072 47 L CA 0.121 54.821 54.840 -0.233 0.000 0.833 47 L CB 0.202 42.043 42.059 -0.362 0.000 1.081 47 L HN 0.461 nan 8.230 nan 0.000 0.485 48 I N -0.211 120.303 120.570 -0.093 0.000 2.533 48 I HA 0.225 4.393 4.170 -0.003 0.000 0.290 48 I C -1.374 174.779 176.117 0.060 0.000 1.056 48 I CA -0.871 60.421 61.300 -0.013 0.000 1.057 48 I CB 2.165 40.187 38.000 0.036 0.000 1.240 48 I HN -0.021 nan 8.210 nan 0.000 0.423 49 Y N 3.134 123.394 120.300 -0.066 0.000 2.446 49 Y HA 0.668 5.216 4.550 -0.004 0.000 0.338 49 Y C 0.301 176.242 175.900 0.069 0.000 1.055 49 Y CA -1.817 56.293 58.100 0.017 0.000 1.101 49 Y CB 0.928 39.269 38.460 -0.197 0.000 1.221 49 Y HN 0.519 nan 8.280 nan 0.000 0.460 50 R N 2.710 123.364 120.500 0.257 0.000 3.059 50 R HA -0.214 4.124 4.340 -0.003 0.000 0.251 50 R C 0.219 176.451 176.300 -0.113 0.000 0.886 50 R CA 0.747 56.802 56.100 -0.074 0.000 0.634 50 R CB -1.772 28.428 30.300 -0.166 0.000 1.282 50 R HN 0.971 nan 8.270 nan 0.000 0.487 51 V N -2.900 116.976 119.914 -0.064 0.000 0.489 51 V HA -0.473 3.645 4.120 -0.003 0.000 0.092 51 V C 1.200 177.339 176.094 0.076 0.000 2.367 51 V CA 2.620 64.956 62.300 0.059 0.000 3.630 51 V CB -1.381 30.512 31.823 0.116 0.000 0.914 51 V HN 0.881 nan 8.190 nan 0.000 0.957 52 S N -1.584 114.085 115.700 -0.051 0.000 2.893 52 S HA 0.282 4.750 4.470 -0.003 0.000 0.258 52 S C -0.010 174.475 174.600 -0.191 0.000 1.034 52 S CA -0.099 58.053 58.200 -0.081 0.000 1.167 52 S CB 0.115 63.287 63.200 -0.047 0.000 1.137 52 S HN 0.670 nan 8.310 nan 0.000 0.650 53 N N 2.235 120.710 118.700 -0.375 0.000 2.414 53 N HA 0.383 5.121 4.740 -0.003 0.000 0.256 53 N C -1.194 174.028 175.510 -0.480 0.000 1.029 53 N CA -0.312 52.394 53.050 -0.574 0.000 0.948 53 N CB 1.316 39.091 38.487 -1.186 0.000 1.102 53 N HN 0.196 nan 8.380 nan 0.000 0.496 54 L N 2.023 123.111 121.223 -0.225 0.000 2.367 54 L HA 0.227 4.565 4.340 -0.003 0.000 0.275 54 L C 1.016 177.904 176.870 0.030 0.000 1.129 54 L CA -0.003 54.784 54.840 -0.089 0.000 0.839 54 L CB 0.499 42.535 42.059 -0.038 0.000 1.133 54 L HN 0.506 nan 8.230 nan 0.000 0.453 55 A N 2.631 125.514 122.820 0.104 0.000 2.346 55 A HA 0.397 4.715 4.320 -0.003 0.000 0.252 55 A C 0.478 178.105 177.584 0.072 0.000 1.089 55 A CA -0.288 51.850 52.037 0.168 0.000 0.797 55 A CB 0.256 19.302 19.000 0.077 0.000 1.047 55 A HN 0.638 nan 8.150 nan 0.000 0.494 56 S N -0.584 115.149 115.700 0.055 0.000 2.549 56 S HA 0.416 4.884 4.470 -0.003 0.000 0.286 56 S C 1.460 176.072 174.600 0.019 0.000 1.314 56 S CA 1.110 59.328 58.200 0.030 0.000 1.062 56 S CB -0.051 63.158 63.200 0.016 0.000 0.865 56 S HN 2.378 nan 8.310 nan 0.000 0.498 57 G N 2.765 111.579 108.800 0.022 0.000 2.225 57 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.254 57 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.254 57 G C 0.159 175.080 174.900 0.034 0.000 0.988 57 G CA 0.147 45.261 45.100 0.024 0.000 0.625 57 G HN 0.936 nan 8.290 nan 0.000 0.527 58 V N 2.784 122.715 119.914 0.029 0.000 2.555 58 V HA 0.403 4.521 4.120 -0.003 0.000 0.286 58 V C -1.100 175.060 176.094 0.110 0.000 1.044 58 V CA -1.052 61.271 62.300 0.039 0.000 1.026 58 V CB 1.094 32.897 31.823 -0.033 0.000 0.981 58 V HN 0.194 nan 8.190 nan 0.000 0.480 59 P HA 0.067 nan 4.420 nan 0.000 0.266 59 P C 0.362 177.765 177.300 0.171 0.000 1.195 59 P CA -0.089 63.126 63.100 0.192 0.000 0.768 59 P CB 0.456 32.301 31.700 0.243 0.000 0.838 60 D N 1.961 122.402 120.400 0.068 0.000 2.263 60 D HA -0.150 4.488 4.640 -0.003 0.000 0.208 60 D C 1.696 177.982 176.300 -0.022 0.000 0.971 60 D CA 0.969 54.984 54.000 0.025 0.000 0.867 60 D CB -0.125 40.675 40.800 0.001 0.000 0.929 60 D HN 0.531 nan 8.370 nan 0.000 0.492 61 R N -0.247 120.201 120.500 -0.087 0.000 2.328 61 R HA -0.031 4.307 4.340 -0.003 0.000 0.207 61 R C 0.252 176.329 176.300 -0.371 0.000 1.056 61 R CA 0.305 56.273 56.100 -0.220 0.000 1.016 61 R CB -0.446 29.693 30.300 -0.267 0.000 0.872 61 R HN 0.000 nan 8.270 nan 0.000 0.471 62 F N 1.627 121.470 119.950 -0.178 0.000 2.385 62 F HA 0.347 4.872 4.527 -0.003 0.000 0.336 62 F C 0.607 176.261 175.800 -0.244 0.000 1.100 62 F CA -0.265 57.548 58.000 -0.312 0.000 1.116 62 F CB 1.714 40.526 39.000 -0.314 0.000 1.166 62 F HN 0.089 nan 8.300 nan 0.000 0.511 63 S N 0.820 116.465 115.700 -0.092 0.000 2.570 63 S HA 0.915 5.383 4.470 -0.003 0.000 0.270 63 S C -0.855 173.656 174.600 -0.147 0.000 1.149 63 S CA -0.747 57.395 58.200 -0.096 0.000 0.837 63 S CB 1.695 64.845 63.200 -0.083 0.000 1.124 63 S HN 1.004 nan 8.310 nan 0.000 0.465 64 G N 0.184 108.930 108.800 -0.091 0.000 2.612 64 G HA2 0.768 4.726 3.960 -0.003 0.000 0.298 64 G HA3 0.768 4.726 3.960 -0.003 0.000 0.298 64 G C -0.795 174.133 174.900 0.046 0.000 1.336 64 G CA -0.311 44.763 45.100 -0.044 0.000 0.953 64 G HN 1.656 nan 8.290 nan 0.000 0.482 65 S N -0.848 114.925 115.700 0.123 0.000 2.671 65 S HA 0.982 5.450 4.470 -0.003 0.000 0.277 65 S C -0.043 174.682 174.600 0.209 0.000 1.165 65 S CA -0.028 58.244 58.200 0.121 0.000 0.822 65 S CB 1.756 64.988 63.200 0.052 0.000 1.150 65 S HN 2.642 nan 8.310 nan 0.000 0.479 66 G N -0.176 108.693 108.800 0.116 0.000 2.355 66 G HA2 0.484 4.442 3.960 -0.003 0.000 0.619 66 G HA3 0.484 4.442 3.960 -0.003 0.000 0.619 66 G C -0.740 174.130 174.900 -0.049 0.000 1.337 66 G CA 0.043 45.132 45.100 -0.018 0.000 0.993 66 G HN 2.334 nan 8.290 nan 0.000 0.599 67 S N -1.408 114.091 115.700 -0.336 0.000 2.578 67 S HA 0.873 5.341 4.470 -0.003 0.000 0.272 67 S C 1.121 175.552 174.600 -0.282 0.000 1.145 67 S CA 0.700 58.813 58.200 -0.145 0.000 0.835 67 S CB 1.263 64.433 63.200 -0.050 0.000 1.104 67 S HN 3.007 nan 8.310 nan 0.000 0.458 68 G N 1.912 110.693 108.800 -0.031 0.000 3.581 68 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.336 68 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.336 68 G C 0.877 175.786 174.900 0.015 0.000 1.259 68 G CA 1.825 46.925 45.100 -0.001 0.000 1.001 68 G HN 2.358 nan 8.290 nan 0.000 0.662 69 T N -2.302 112.147 114.554 -0.174 0.000 3.111 69 T HA 0.741 5.089 4.350 -0.003 0.000 0.284 69 T C 0.258 174.804 174.700 -0.256 0.000 0.983 69 T CA 1.131 63.185 62.100 -0.077 0.000 0.900 69 T CB 0.764 69.633 68.868 0.001 0.000 1.132 69 T HN 2.026 nan 8.240 nan 0.000 0.531 70 A N 1.049 123.444 122.820 -0.707 0.000 2.359 70 A HA 0.797 5.115 4.320 -0.003 0.000 0.303 70 A C -1.345 175.729 177.584 -0.850 0.000 1.066 70 A CA -0.751 50.989 52.037 -0.495 0.000 0.730 70 A CB 1.045 19.902 19.000 -0.238 0.000 1.211 70 A HN 0.350 nan 8.150 nan 0.000 0.439 71 F N 0.331 120.358 119.950 0.127 0.000 2.603 71 F HA 0.772 5.297 4.527 -0.004 0.000 0.317 71 F C 0.407 176.408 175.800 0.335 0.000 1.066 71 F CA -0.449 57.681 58.000 0.217 0.000 0.941 71 F CB 2.904 42.036 39.000 0.220 0.000 1.291 71 F HN 0.408 nan 8.300 nan 0.000 0.472 72 T N 2.592 117.434 114.554 0.480 0.000 2.916 72 T HA 0.544 4.892 4.350 -0.003 0.000 0.298 72 T C -1.717 172.997 174.700 0.023 0.000 1.031 72 T CA -0.479 61.782 62.100 0.268 0.000 0.993 72 T CB 1.911 70.846 68.868 0.111 0.000 1.045 72 T HN 0.472 nan 8.240 nan 0.000 0.454 73 L N 3.379 124.369 121.223 -0.387 0.000 2.296 73 L HA 0.679 5.017 4.340 -0.003 0.000 0.286 73 L C -0.466 176.169 176.870 -0.392 0.000 1.023 73 L CA -0.245 54.115 54.840 -0.801 0.000 0.812 73 L CB 0.764 41.833 42.059 -1.649 0.000 1.223 73 L HN 0.533 nan 8.230 nan 0.000 0.421 74 R N 4.231 124.542 120.500 -0.316 0.000 2.740 74 R HA 0.562 4.900 4.340 -0.003 0.000 0.282 74 R C -1.568 174.573 176.300 -0.264 0.000 0.969 74 R CA -0.643 55.363 56.100 -0.156 0.000 0.918 74 R CB 1.826 32.070 30.300 -0.093 0.000 1.175 74 R HN 0.424 nan 8.270 nan 0.000 0.464 75 F N 0.466 120.267 119.950 -0.249 0.000 2.444 75 F HA 0.163 4.688 4.527 -0.003 0.000 0.342 75 F C 1.583 177.238 175.800 -0.242 0.000 1.121 75 F CA -0.589 57.203 58.000 -0.346 0.000 0.997 75 F CB 2.015 40.789 39.000 -0.377 0.000 1.130 75 F HN 0.586 nan 8.300 nan 0.000 0.454 76 S N 2.756 118.406 115.700 -0.083 0.000 2.387 76 S HA 0.112 4.580 4.470 -0.003 0.000 0.226 76 S C 0.619 175.187 174.600 -0.053 0.000 1.026 76 S CA 0.472 58.633 58.200 -0.064 0.000 0.972 76 S CB 0.002 63.156 63.200 -0.078 0.000 0.814 76 S HN 0.632 nan 8.310 nan 0.000 0.477 77 R N 0.434 120.896 120.500 -0.063 0.000 2.510 77 R HA 0.553 4.891 4.340 -0.003 0.000 0.287 77 R C -1.833 174.422 176.300 -0.076 0.000 1.084 77 R CA -0.480 55.581 56.100 -0.066 0.000 0.934 77 R CB 2.316 32.578 30.300 -0.062 0.000 1.201 77 R HN 0.073 nan 8.270 nan 0.000 0.431 78 V N 2.715 122.564 119.914 -0.109 0.000 2.686 78 V HA 0.240 4.358 4.120 -0.003 0.000 0.295 78 V C 0.376 176.409 176.094 -0.102 0.000 1.057 78 V CA -0.259 61.948 62.300 -0.156 0.000 1.012 78 V CB 1.487 33.131 31.823 -0.298 0.000 1.006 78 V HN 0.665 nan 8.190 nan 0.000 0.477 79 E N 1.792 121.951 120.200 -0.069 0.000 2.244 79 E HA 0.523 4.871 4.350 -0.003 0.000 0.266 79 E C 0.779 177.359 176.600 -0.034 0.000 0.914 79 E CA -0.381 55.996 56.400 -0.038 0.000 0.794 79 E CB 2.203 31.901 29.700 -0.003 0.000 1.210 79 E HN 0.645 nan 8.360 nan 0.000 0.414 80 A N 2.140 124.937 122.820 -0.038 0.000 1.917 80 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 80 A C 1.786 179.363 177.584 -0.012 0.000 1.182 80 A CA 2.163 54.174 52.037 -0.042 0.000 0.633 80 A CB -0.710 18.258 19.000 -0.052 0.000 0.819 80 A HN 0.772 nan 8.150 nan 0.000 0.448 81 E N -0.421 119.787 120.200 0.013 0.000 2.515 81 E HA -0.147 4.201 4.350 -0.003 0.000 0.201 81 E C 0.014 176.676 176.600 0.104 0.000 1.071 81 E CA 0.900 57.327 56.400 0.045 0.000 0.880 81 E CB -0.287 29.442 29.700 0.049 0.000 0.828 81 E HN 0.469 nan 8.360 nan 0.000 0.540 82 D N 1.729 122.204 120.400 0.126 0.000 2.336 82 D HA -0.012 4.626 4.640 -0.003 0.000 0.229 82 D C 0.620 177.085 176.300 0.276 0.000 1.061 82 D CA 0.294 54.455 54.000 0.267 0.000 0.875 82 D CB 0.295 41.254 40.800 0.265 0.000 0.904 82 D HN 0.217 nan 8.370 nan 0.000 0.525 83 V N -1.205 118.795 119.914 0.142 0.000 2.694 83 V HA 0.560 4.678 4.120 -0.003 0.000 0.306 83 V C 0.814 176.988 176.094 0.133 0.000 1.054 83 V CA 0.095 62.468 62.300 0.123 0.000 1.161 83 V CB 0.596 32.442 31.823 0.038 0.000 0.916 83 V HN 0.242 nan 8.190 nan 0.000 0.490 84 G N 2.521 111.403 108.800 0.136 0.000 2.341 84 G HA2 0.412 4.370 3.960 -0.003 0.000 0.293 84 G HA3 0.412 4.370 3.960 -0.003 0.000 0.293 84 G C -1.403 173.491 174.900 -0.010 0.000 1.298 84 G CA -0.269 44.841 45.100 0.016 0.000 0.868 84 G HN 1.272 nan 8.290 nan 0.000 0.540 85 V N 0.494 120.317 119.914 -0.151 0.000 2.417 85 V HA 0.588 4.706 4.120 -0.003 0.000 0.291 85 V C -1.045 174.832 176.094 -0.360 0.000 1.024 85 V CA -0.668 61.526 62.300 -0.178 0.000 0.861 85 V CB 1.153 32.839 31.823 -0.228 0.000 0.985 85 V HN 0.578 nan 8.190 nan 0.000 0.436 86 Y N 4.153 124.432 120.300 -0.036 0.000 2.335 86 Y HA 0.621 5.169 4.550 -0.004 0.000 0.339 86 Y C -0.358 175.622 175.900 0.134 0.000 0.987 86 Y CA -0.538 57.656 58.100 0.157 0.000 1.140 86 Y CB 1.114 39.740 38.460 0.277 0.000 1.173 86 Y HN 0.534 nan 8.280 nan 0.000 0.486 87 Y N 1.825 122.427 120.300 0.504 0.000 2.429 87 Y HA 0.575 5.123 4.550 -0.003 0.000 0.342 87 Y C 0.191 176.310 175.900 0.364 0.000 1.004 87 Y CA -1.293 57.064 58.100 0.429 0.000 1.075 87 Y CB 1.357 40.049 38.460 0.387 0.000 1.214 87 Y HN 0.691 nan 8.280 nan 0.000 0.455 88 c N 2.745 121.452 118.600 0.179 0.000 2.399 88 c HA 0.893 5.461 4.570 -0.003 0.000 0.348 88 c C -0.362 173.672 174.090 -0.093 0.000 1.183 88 c CA -1.042 55.043 56.329 -0.406 0.000 2.023 88 c CB 1.183 43.100 42.510 -0.989 0.000 2.361 88 c HN 0.985 nan 8.230 nan 0.000 0.521 89 M N 2.560 122.015 119.600 -0.241 0.000 2.371 89 M HA 0.420 4.898 4.480 -0.003 0.000 0.287 89 M C -1.642 174.423 176.300 -0.392 0.000 1.149 89 M CA -0.146 54.959 55.300 -0.326 0.000 0.929 89 M CB 2.369 34.737 32.600 -0.386 0.000 1.683 89 M HN 1.074 nan 8.290 nan 0.000 0.470 90 Q N 2.749 122.341 119.800 -0.347 0.000 2.241 90 Q HA 0.315 4.653 4.340 -0.003 0.000 0.254 90 Q C -0.932 174.921 176.000 -0.245 0.000 0.917 90 Q CA -0.092 55.542 55.803 -0.281 0.000 0.919 90 Q CB 1.111 29.753 28.738 -0.159 0.000 1.237 90 Q HN 0.827 nan 8.270 nan 0.000 0.434 91 H N 2.620 121.446 119.070 -0.407 0.000 2.492 91 H HA 0.229 4.783 4.556 -0.003 0.000 0.264 91 H C -0.225 174.821 175.328 -0.470 0.000 1.150 91 H CA -0.209 55.488 56.048 -0.586 0.000 0.962 91 H CB 0.739 30.248 29.762 -0.422 0.000 1.766 91 H HN 0.727 nan 8.280 nan 0.000 0.589 92 L N -0.062 121.045 121.223 -0.193 0.000 2.189 92 L HA 0.312 4.650 4.340 -0.003 0.000 0.199 92 L C 0.069 176.863 176.870 -0.126 0.000 1.074 92 L CA 1.290 55.995 54.840 -0.226 0.000 0.783 92 L CB 0.493 42.514 42.059 -0.063 0.000 0.955 92 L HN 0.180 nan 8.230 nan 0.000 0.460 93 E N -1.873 118.322 120.200 -0.009 0.000 2.312 93 E HA 0.311 4.659 4.350 -0.003 0.000 0.267 93 E C -1.634 174.934 176.600 -0.052 0.000 0.894 93 E CA -0.873 55.536 56.400 0.015 0.000 0.773 93 E CB 1.573 31.296 29.700 0.037 0.000 1.241 93 E HN -0.035 nan 8.360 nan 0.000 0.432 94 Y N 1.642 121.889 120.300 -0.088 0.000 2.304 94 Y HA 0.242 4.791 4.550 -0.002 0.000 0.328 94 Y C -1.579 174.231 175.900 -0.151 0.000 1.123 94 Y CA -1.849 56.072 58.100 -0.299 0.000 1.218 94 Y CB 0.204 38.456 38.460 -0.347 0.000 1.207 94 Y HN 0.292 nan 8.280 nan 0.000 0.495 95 P HA 0.179 nan 4.420 nan 0.000 0.278 95 P C -0.964 176.270 177.300 -0.111 0.000 1.238 95 P CA -0.269 62.761 63.100 -0.117 0.000 0.794 95 P CB 0.737 32.418 31.700 -0.031 0.000 0.955 96 F N 1.040 120.936 119.950 -0.090 0.000 2.529 96 F HA 0.180 4.706 4.527 -0.002 0.000 0.365 96 F C 1.460 177.166 175.800 -0.157 0.000 1.102 96 F CA -0.050 57.840 58.000 -0.184 0.000 1.271 96 F CB 0.628 39.493 39.000 -0.226 0.000 1.120 96 F HN 0.273 nan 8.300 nan 0.000 0.579 97 T N 0.429 114.967 114.554 -0.025 0.000 2.893 97 T HA 0.636 4.984 4.350 -0.003 0.000 0.291 97 T C -0.881 173.707 174.700 -0.186 0.000 1.028 97 T CA -0.838 61.249 62.100 -0.022 0.000 0.995 97 T CB 1.538 70.427 68.868 0.034 0.000 1.051 97 T HN 0.260 nan 8.240 nan 0.000 0.470 98 F N 0.401 120.354 119.950 0.006 0.000 2.470 98 F HA 0.689 5.214 4.527 -0.004 0.000 0.329 98 F C 1.295 177.135 175.800 0.068 0.000 1.072 98 F CA -0.659 57.347 58.000 0.011 0.000 0.989 98 F CB 1.519 40.477 39.000 -0.070 0.000 1.193 98 F HN 0.969 nan 8.300 nan 0.000 0.481 99 G N -0.242 108.744 108.800 0.309 0.000 2.616 99 G HA2 0.311 4.269 3.960 -0.003 0.000 0.268 99 G HA3 0.311 4.269 3.960 -0.003 0.000 0.268 99 G C 0.632 175.743 174.900 0.352 0.000 1.213 99 G CA -0.122 45.130 45.100 0.253 0.000 0.926 99 G HN 0.736 nan 8.290 nan 0.000 0.523 100 S N -1.149 114.703 115.700 0.253 0.000 2.561 100 S HA 0.378 4.846 4.470 -0.003 0.000 0.225 100 S C 1.265 175.995 174.600 0.218 0.000 0.977 100 S CA 0.636 58.983 58.200 0.244 0.000 0.926 100 S CB -0.614 62.675 63.200 0.149 0.000 0.769 100 S HN 2.388 nan 8.310 nan 0.000 0.533 101 G N -0.371 108.514 108.800 0.141 0.000 2.705 101 G HA2 0.019 3.977 3.960 -0.003 0.000 0.686 101 G HA3 0.019 3.977 3.960 -0.003 0.000 0.686 101 G C -0.661 174.209 174.900 -0.049 0.000 1.285 101 G CA -0.520 44.447 45.100 -0.221 0.000 0.800 101 G HN 0.499 nan 8.290 nan 0.000 0.611 102 T N 1.836 116.393 114.554 0.004 0.000 2.840 102 T HA 0.520 4.868 4.350 -0.003 0.000 0.287 102 T C 0.216 174.995 174.700 0.133 0.000 0.991 102 T CA -0.587 61.574 62.100 0.103 0.000 0.964 102 T CB 1.615 70.593 68.868 0.183 0.000 0.954 102 T HN 0.732 nan 8.240 nan 0.000 0.438 103 K N 3.214 123.672 120.400 0.097 0.000 2.205 103 K HA 0.473 4.791 4.320 -0.003 0.000 0.279 103 K C -0.701 175.990 176.600 0.152 0.000 1.027 103 K CA -0.754 55.608 56.287 0.125 0.000 0.932 103 K CB 0.632 33.181 32.500 0.082 0.000 1.032 103 K HN 0.339 nan 8.250 nan 0.000 0.466 104 L N 3.847 125.196 121.223 0.210 0.000 2.276 104 L HA 0.255 4.593 4.340 -0.003 0.000 0.286 104 L C -0.518 176.404 176.870 0.087 0.000 1.061 104 L CA 0.332 55.236 54.840 0.107 0.000 0.807 104 L CB 1.155 43.279 42.059 0.109 0.000 1.177 104 L HN 0.695 nan 8.230 nan 0.000 0.429 105 E N 5.104 125.339 120.200 0.058 0.000 2.158 105 E HA 0.325 4.673 4.350 -0.003 0.000 0.271 105 E C -1.138 175.499 176.600 0.062 0.000 0.911 105 E CA -0.856 55.608 56.400 0.106 0.000 0.767 105 E CB 1.170 30.964 29.700 0.156 0.000 1.120 105 E HN 0.445 nan 8.360 nan 0.000 0.405 106 I N 4.389 124.991 120.570 0.053 0.000 2.342 106 I HA 0.180 4.348 4.170 -0.003 0.000 0.291 106 I C 0.399 176.507 176.117 -0.014 0.000 1.010 106 I CA -0.259 61.030 61.300 -0.018 0.000 1.308 106 I CB 0.865 38.825 38.000 -0.066 0.000 1.400 106 I HN 0.408 nan 8.210 nan 0.000 0.488 107 K N 7.434 127.811 120.400 -0.039 0.000 2.205 107 K HA 0.569 4.887 4.320 -0.003 0.000 0.279 107 K C -0.036 176.411 176.600 -0.256 0.000 1.027 107 K CA -0.522 55.726 56.287 -0.064 0.000 0.932 107 K CB 1.570 34.086 32.500 0.027 0.000 1.032 107 K HN 0.656 nan 8.250 nan 0.000 0.466 108 R N -0.048 120.134 120.500 -0.530 0.000 2.844 108 R HA 0.622 4.960 4.340 -0.003 0.000 0.264 108 R C -1.241 174.875 176.300 -0.306 0.000 1.077 108 R CA -1.108 54.735 56.100 -0.429 0.000 0.953 108 R CB 0.578 30.576 30.300 -0.504 0.000 1.272 108 R HN 0.488 nan 8.270 nan 0.000 0.447 109 A N 0.933 123.668 122.820 -0.142 0.000 2.425 109 A HA 0.222 4.539 4.320 -0.003 0.000 0.242 109 A C -0.548 177.112 177.584 0.126 0.000 1.077 109 A CA -0.198 51.842 52.037 0.006 0.000 0.781 109 A CB -0.154 18.852 19.000 0.010 0.000 1.020 109 A HN 0.642 nan 8.150 nan 0.000 0.494 110 D N 0.179 120.709 120.400 0.217 0.000 2.443 110 D HA 0.403 5.041 4.640 -0.003 0.000 0.234 110 D C 0.110 176.570 176.300 0.265 0.000 1.172 110 D CA 1.697 55.886 54.000 0.314 0.000 0.878 110 D CB 0.654 41.583 40.800 0.214 0.000 1.204 110 D HN 0.787 nan 8.370 nan 0.000 0.453 111 A N 0.810 123.836 122.820 0.343 0.000 2.429 111 A HA 0.642 4.960 4.320 -0.003 0.000 0.289 111 A C -0.436 177.304 177.584 0.260 0.000 1.043 111 A CA -0.635 51.553 52.037 0.253 0.000 0.722 111 A CB 1.252 20.390 19.000 0.230 0.000 1.243 111 A HN 0.548 nan 8.150 nan 0.000 0.415 112 A N 4.168 127.092 122.820 0.173 0.000 2.407 112 A HA 0.713 5.031 4.320 -0.003 0.000 0.248 112 A C -2.165 175.458 177.584 0.065 0.000 1.082 112 A CA -1.143 50.957 52.037 0.105 0.000 0.785 112 A CB -0.282 18.771 19.000 0.089 0.000 1.020 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.214 nan 4.420 nan 0.000 0.278 113 P C -0.543 176.791 177.300 0.056 0.000 1.238 113 P CA -0.035 63.102 63.100 0.062 0.000 0.794 113 P CB 0.815 32.453 31.700 -0.103 0.000 0.955 114 T N 1.950 116.563 114.554 0.098 0.000 2.728 114 T HA 0.281 4.629 4.350 -0.003 0.000 0.296 114 T C 0.116 174.869 174.700 0.088 0.000 0.940 114 T CA -0.252 61.894 62.100 0.076 0.000 1.013 114 T CB 0.193 69.110 68.868 0.081 0.000 0.912 114 T HN 0.090 nan 8.240 nan 0.000 0.484 115 V N 3.936 123.879 119.914 0.048 0.000 2.394 115 V HA 0.513 4.631 4.120 -0.003 0.000 0.282 115 V C 0.105 176.212 176.094 0.021 0.000 1.031 115 V CA -0.623 61.700 62.300 0.038 0.000 0.881 115 V CB 1.557 33.366 31.823 -0.024 0.000 0.982 115 V HN 0.907 nan 8.190 nan 0.000 0.451 116 S N 5.343 121.076 115.700 0.055 0.000 2.532 116 S HA 0.694 5.162 4.470 -0.003 0.000 0.299 116 S C -0.592 173.891 174.600 -0.194 0.000 1.105 116 S CA -0.414 57.732 58.200 -0.091 0.000 1.018 116 S CB 1.896 65.105 63.200 0.016 0.000 1.021 116 S HN 0.681 nan 8.310 nan 0.000 0.483 117 I N 2.763 123.121 120.570 -0.354 0.000 2.530 117 I HA 0.639 4.806 4.170 -0.003 0.000 0.297 117 I C -1.873 173.956 176.117 -0.480 0.000 1.011 117 I CA -1.103 60.086 61.300 -0.184 0.000 1.107 117 I CB 0.964 39.010 38.000 0.076 0.000 1.285 117 I HN 0.543 nan 8.210 nan 0.000 0.436 118 F N 6.999 126.929 119.950 -0.033 0.000 2.507 118 F HA 0.535 5.060 4.527 -0.003 0.000 0.328 118 F C -2.312 173.326 175.800 -0.270 0.000 1.136 118 F CA -2.229 55.674 58.000 -0.162 0.000 0.930 118 F CB 1.243 40.148 39.000 -0.159 0.000 1.166 118 F HN 0.244 nan 8.300 nan 0.000 0.436 119 P HA 0.199 nan 4.420 nan 0.000 0.272 119 P C -2.554 174.574 177.300 -0.287 0.000 1.230 119 P CA -1.177 61.530 63.100 -0.655 0.000 0.788 119 P CB 0.136 31.263 31.700 -0.956 0.000 0.949 120 P HA -0.007 nan 4.420 nan 0.000 0.264 120 P C -0.049 177.131 177.300 -0.199 0.000 1.183 120 P CA 0.301 63.212 63.100 -0.316 0.000 0.763 120 P CB 0.079 31.451 31.700 -0.547 0.000 0.807 121 S N 1.389 117.002 115.700 -0.145 0.000 2.579 121 S HA 0.045 4.513 4.470 -0.003 0.000 0.275 121 S C 1.436 175.985 174.600 -0.085 0.000 1.345 121 S CA 0.214 58.357 58.200 -0.095 0.000 1.031 121 S CB 0.355 63.507 63.200 -0.081 0.000 0.892 121 S HN 0.474 nan 8.310 nan 0.000 0.529 122 S N 0.778 116.447 115.700 -0.053 0.000 2.419 122 S HA -0.192 4.276 4.470 -0.003 0.000 0.233 122 S C 1.579 176.157 174.600 -0.036 0.000 1.016 122 S CA 1.043 59.223 58.200 -0.034 0.000 0.974 122 S CB -0.729 62.462 63.200 -0.015 0.000 0.786 122 S HN 0.919 nan 8.310 nan 0.000 0.492 123 E N 1.243 121.418 120.200 -0.041 0.000 2.150 123 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 123 E C 2.254 178.826 176.600 -0.046 0.000 0.985 123 E CA 0.970 57.348 56.400 -0.037 0.000 0.814 123 E CB -0.216 29.462 29.700 -0.036 0.000 0.752 123 E HN 0.769 nan 8.360 nan 0.000 0.466 124 Q N 0.050 119.811 119.800 -0.066 0.000 2.137 124 Q HA -0.076 4.262 4.340 -0.003 0.000 0.198 124 Q C 2.192 178.148 176.000 -0.073 0.000 0.960 124 Q CA 0.681 56.437 55.803 -0.078 0.000 0.847 124 Q CB 0.089 28.762 28.738 -0.109 0.000 0.915 124 Q HN 0.372 nan 8.270 nan 0.000 0.448 125 L N 0.532 121.712 121.223 -0.072 0.000 2.083 125 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 125 L C 2.702 179.562 176.870 -0.017 0.000 1.083 125 L CA 1.691 56.504 54.840 -0.044 0.000 0.752 125 L CB -0.682 41.366 42.059 -0.019 0.000 0.899 125 L HN 0.412 nan 8.230 nan 0.000 0.433 126 T N -4.869 109.675 114.554 -0.017 0.000 2.962 126 T HA -0.092 4.256 4.350 -0.003 0.000 0.270 126 T C 1.671 176.364 174.700 -0.013 0.000 1.088 126 T CA 1.270 63.365 62.100 -0.009 0.000 1.127 126 T CB -0.178 68.685 68.868 -0.009 0.000 0.883 126 T HN 0.146 nan 8.240 nan 0.000 0.493 127 S N 0.268 115.955 115.700 -0.022 0.000 2.605 127 S HA 0.455 4.923 4.470 -0.003 0.000 0.217 127 S C 1.648 176.236 174.600 -0.021 0.000 0.958 127 S CA 0.207 58.394 58.200 -0.022 0.000 0.919 127 S CB -0.223 62.959 63.200 -0.030 0.000 0.780 127 S HN 0.995 nan 8.310 nan 0.000 0.507 128 G N 0.998 109.788 108.800 -0.018 0.000 2.143 128 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.249 128 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.249 128 G C 0.199 175.086 174.900 -0.022 0.000 0.981 128 G CA -0.141 44.952 45.100 -0.011 0.000 0.665 128 G HN 0.821 nan 8.290 nan 0.000 0.528 129 G N -1.348 107.424 108.800 -0.047 0.000 2.473 129 G HA2 0.863 4.821 3.960 -0.003 0.000 0.321 129 G HA3 0.863 4.821 3.960 -0.003 0.000 0.321 129 G C -0.317 174.507 174.900 -0.126 0.000 1.200 129 G CA -0.134 44.923 45.100 -0.071 0.000 0.963 129 G HN 1.685 nan 8.290 nan 0.000 0.483 130 A N 0.783 123.502 122.820 -0.169 0.000 3.005 130 A HA 0.639 4.957 4.320 -0.003 0.000 0.308 130 A C -0.100 177.298 177.584 -0.311 0.000 1.173 130 A CA -0.419 51.422 52.037 -0.327 0.000 0.796 130 A CB 0.450 19.193 19.000 -0.429 0.000 1.325 130 A HN 0.645 nan 8.150 nan 0.000 0.467 131 S N 0.556 116.101 115.700 -0.257 0.000 2.513 131 S HA 0.503 4.971 4.470 -0.003 0.000 0.276 131 S C 0.148 174.604 174.600 -0.241 0.000 1.254 131 S CA -0.374 57.689 58.200 -0.228 0.000 1.053 131 S CB 1.371 64.470 63.200 -0.169 0.000 0.958 131 S HN 0.535 nan 8.310 nan 0.000 0.491 132 V N 4.411 124.178 119.914 -0.244 0.000 2.370 132 V HA 0.389 4.507 4.120 -0.003 0.000 0.283 132 V C -0.142 175.948 176.094 -0.006 0.000 1.023 132 V CA -0.621 61.617 62.300 -0.104 0.000 0.857 132 V CB 1.382 33.167 31.823 -0.064 0.000 0.985 132 V HN 0.663 nan 8.190 nan 0.000 0.443 133 V N 4.068 124.039 119.914 0.096 0.000 2.483 133 V HA 0.446 4.564 4.120 -0.003 0.000 0.295 133 V C -0.143 176.046 176.094 0.159 0.000 1.035 133 V CA -0.477 61.852 62.300 0.049 0.000 0.896 133 V CB 1.752 33.423 31.823 -0.253 0.000 0.986 133 V HN 0.989 nan 8.190 nan 0.000 0.447 134 c N 6.314 124.992 118.600 0.130 0.000 2.364 134 c HA 0.745 5.313 4.570 -0.003 0.000 0.324 134 c C -0.853 173.228 174.090 -0.016 0.000 1.234 134 c CA -0.637 55.717 56.329 0.042 0.000 1.417 134 c CB -0.070 42.407 42.510 -0.055 0.000 2.101 134 c HN 0.673 nan 8.230 nan 0.000 0.466 135 F N 5.742 125.814 119.950 0.205 0.000 2.436 135 F HA 0.674 5.198 4.527 -0.004 0.000 0.340 135 F C -0.056 175.806 175.800 0.104 0.000 1.113 135 F CA -1.025 57.070 58.000 0.158 0.000 1.022 135 F CB 1.386 40.514 39.000 0.214 0.000 1.128 135 F HN 0.293 nan 8.300 nan 0.000 0.466 136 L N 4.232 125.645 121.223 0.317 0.000 2.366 136 L HA 0.393 4.731 4.340 -0.003 0.000 0.266 136 L C -0.495 176.595 176.870 0.367 0.000 1.010 136 L CA -0.103 54.878 54.840 0.235 0.000 0.879 136 L CB 0.703 42.824 42.059 0.103 0.000 1.228 136 L HN 0.535 nan 8.230 nan 0.000 0.439 137 N N 1.818 120.686 118.700 0.279 0.000 2.430 137 N HA 0.386 5.124 4.740 -0.003 0.000 0.298 137 N C -0.500 175.125 175.510 0.191 0.000 1.130 137 N CA -1.011 52.162 53.050 0.204 0.000 0.894 137 N CB 0.833 39.375 38.487 0.091 0.000 1.209 137 N HN 0.469 nan 8.380 nan 0.000 0.503 138 N N 0.402 119.134 118.700 0.053 0.000 2.667 138 N HA -0.209 4.529 4.740 -0.003 0.000 0.263 138 N C -1.499 174.073 175.510 0.102 0.000 1.038 138 N CA 0.694 53.749 53.050 0.008 0.000 0.749 138 N CB -1.276 37.226 38.487 0.024 0.000 0.892 138 N HN 0.382 nan 8.380 nan 0.000 0.546 139 F N -1.709 118.302 119.950 0.103 0.000 2.575 139 F HA 0.857 5.382 4.527 -0.004 0.000 0.330 139 F C -0.278 175.701 175.800 0.298 0.000 1.056 139 F CA -1.511 56.533 58.000 0.073 0.000 0.964 139 F CB 1.289 40.166 39.000 -0.206 0.000 1.258 139 F HN 0.034 nan 8.300 nan 0.000 0.484 140 Y N 1.679 122.270 120.300 0.485 0.000 2.474 140 Y HA 0.445 4.993 4.550 -0.004 0.000 0.326 140 Y C -2.962 173.238 175.900 0.499 0.000 1.160 140 Y CA -2.249 56.131 58.100 0.467 0.000 1.056 140 Y CB 2.171 40.793 38.460 0.271 0.000 1.330 140 Y HN 0.559 nan 8.280 nan 0.000 0.447 141 P HA -0.003 nan 4.420 nan 0.000 0.272 141 P C -0.196 177.017 177.300 -0.146 0.000 1.254 141 P CA 0.193 62.803 63.100 -0.817 0.000 0.795 141 P CB 0.756 32.129 31.700 -0.545 0.000 1.022 142 Q N -0.760 118.773 119.800 -0.445 0.000 2.291 142 Q HA -0.052 4.286 4.340 -0.003 0.000 0.205 142 Q C -0.146 175.841 176.000 -0.021 0.000 0.970 142 Q CA 0.964 56.459 55.803 -0.514 0.000 0.876 142 Q CB -0.347 27.644 28.738 -1.246 0.000 0.935 142 Q HN 0.366 nan 8.270 nan 0.000 0.455 143 D N 1.361 121.732 120.400 -0.049 0.000 2.308 143 D HA 0.386 5.024 4.640 -0.003 0.000 0.251 143 D C -0.710 175.630 176.300 0.066 0.000 1.127 143 D CA 0.158 54.150 54.000 -0.014 0.000 0.876 143 D CB 1.553 42.300 40.800 -0.087 0.000 1.176 143 D HN 0.235 nan 8.370 nan 0.000 0.446 144 I N 0.443 121.049 120.570 0.059 0.000 2.913 144 I HA 0.218 4.386 4.170 -0.003 0.000 0.302 144 I C -1.176 174.962 176.117 0.036 0.000 1.246 144 I CA -0.316 60.975 61.300 -0.014 0.000 1.010 144 I CB 2.454 40.254 38.000 -0.333 0.000 1.259 144 I HN 0.140 nan 8.210 nan 0.000 0.434 145 T N 4.883 119.436 114.554 -0.003 0.000 2.848 145 T HA 0.600 4.948 4.350 -0.003 0.000 0.285 145 T C -1.086 173.602 174.700 -0.020 0.000 0.995 145 T CA -0.430 61.684 62.100 0.023 0.000 0.970 145 T CB 1.913 70.786 68.868 0.008 0.000 0.976 145 T HN 0.239 nan 8.240 nan 0.000 0.441 146 V N 2.249 122.162 119.914 -0.001 0.000 2.604 146 V HA 0.801 4.919 4.120 -0.003 0.000 0.305 146 V C -0.194 175.859 176.094 -0.068 0.000 1.043 146 V CA -0.692 61.556 62.300 -0.085 0.000 0.888 146 V CB 2.036 33.794 31.823 -0.108 0.000 0.995 146 V HN 0.890 nan 8.190 nan 0.000 0.429 147 S N 3.316 118.925 115.700 -0.152 0.000 2.538 147 S HA 0.697 5.165 4.470 -0.003 0.000 0.288 147 S C -1.767 172.741 174.600 -0.153 0.000 1.108 147 S CA -0.501 57.657 58.200 -0.069 0.000 0.971 147 S CB 0.947 64.123 63.200 -0.039 0.000 1.041 147 S HN 0.567 nan 8.310 nan 0.000 0.483 148 W N 3.239 124.538 121.300 -0.002 0.000 2.520 148 W HA 0.587 5.245 4.660 -0.004 0.000 0.323 148 W C 0.031 176.531 176.519 -0.032 0.000 1.062 148 W CA -0.644 56.699 57.345 -0.003 0.000 1.215 148 W CB 1.457 30.927 29.460 0.017 0.000 1.340 148 W HN 0.429 nan 8.180 nan 0.000 0.516 149 K N 4.023 124.548 120.400 0.208 0.000 2.397 149 K HA 0.542 4.859 4.320 -0.003 0.000 0.253 149 K C -0.991 175.583 176.600 -0.043 0.000 0.932 149 K CA -0.778 55.536 56.287 0.045 0.000 0.795 149 K CB 2.074 34.559 32.500 -0.023 0.000 1.159 149 K HN 0.357 nan 8.250 nan 0.000 0.424 150 I N 3.299 123.766 120.570 -0.171 0.000 2.359 150 I HA 0.099 4.267 4.170 -0.003 0.000 0.284 150 I C -0.568 175.293 176.117 -0.426 0.000 1.018 150 I CA -0.319 60.721 61.300 -0.434 0.000 1.173 150 I CB 1.145 38.844 38.000 -0.500 0.000 1.326 150 I HN 0.689 nan 8.210 nan 0.000 0.462 151 D N 5.600 125.763 120.400 -0.395 0.000 2.699 151 D HA -0.182 4.456 4.640 -0.003 0.000 0.239 151 D C 1.170 177.373 176.300 -0.162 0.000 1.136 151 D CA 1.489 55.344 54.000 -0.242 0.000 0.668 151 D CB -0.809 39.885 40.800 -0.175 0.000 1.060 151 D HN 1.110 nan 8.370 nan 0.000 0.429 152 G N -1.228 107.485 108.800 -0.144 0.000 2.284 152 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.261 152 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.261 152 G C 0.473 175.325 174.900 -0.080 0.000 0.997 152 G CA 0.777 45.820 45.100 -0.094 0.000 0.621 152 G HN 1.312 nan 8.290 nan 0.000 0.534 153 A N 0.208 122.967 122.820 -0.101 0.000 2.290 153 A HA 0.710 5.027 4.320 -0.003 0.000 0.310 153 A C 0.244 177.793 177.584 -0.059 0.000 1.202 153 A CA 0.418 52.410 52.037 -0.075 0.000 0.837 153 A CB 0.752 19.701 19.000 -0.085 0.000 1.139 153 A HN 0.616 nan 8.150 nan 0.000 0.509 154 E N 0.628 120.814 120.200 -0.023 0.000 2.398 154 E HA 0.322 4.670 4.350 -0.003 0.000 0.263 154 E C -0.264 176.348 176.600 0.019 0.000 1.046 154 E CA -0.268 56.140 56.400 0.013 0.000 0.908 154 E CB 0.490 30.203 29.700 0.021 0.000 0.963 154 E HN 0.497 nan 8.360 nan 0.000 0.431 155 R N 2.140 122.679 120.500 0.065 0.000 2.476 155 R HA 0.285 4.622 4.340 -0.003 0.000 0.305 155 R C -0.759 175.591 176.300 0.084 0.000 0.965 155 R CA -0.284 55.847 56.100 0.052 0.000 0.867 155 R CB 1.378 31.696 30.300 0.030 0.000 1.176 155 R HN 0.467 nan 8.270 nan 0.000 0.447 156 S N 0.641 116.374 115.700 0.056 0.000 2.527 156 S HA 0.186 4.654 4.470 -0.003 0.000 0.227 156 S C -0.088 174.538 174.600 0.044 0.000 1.059 156 S CA -0.025 58.215 58.200 0.067 0.000 0.919 156 S CB 0.418 63.653 63.200 0.058 0.000 0.805 156 S HN 0.600 nan 8.310 nan 0.000 0.500 157 S N 0.754 116.466 115.700 0.020 0.000 2.565 157 S HA 0.506 4.974 4.470 -0.003 0.000 0.274 157 S C 1.054 175.641 174.600 -0.022 0.000 1.309 157 S CA 0.134 58.338 58.200 0.007 0.000 1.043 157 S CB 1.075 64.279 63.200 0.007 0.000 0.939 157 S HN 0.674 nan 8.310 nan 0.000 0.504 158 G N 1.151 109.935 108.800 -0.027 0.000 2.137 158 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.237 158 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.237 158 G C -0.148 174.689 174.900 -0.105 0.000 1.002 158 G CA -0.134 44.929 45.100 -0.060 0.000 0.702 158 G HN 0.690 nan 8.290 nan 0.000 0.515 159 V N 1.524 121.400 119.914 -0.064 0.000 2.398 159 V HA 0.630 4.748 4.120 -0.003 0.000 0.286 159 V C 0.600 176.693 176.094 -0.003 0.000 1.026 159 V CA -0.652 61.612 62.300 -0.061 0.000 0.868 159 V CB 1.644 33.496 31.823 0.047 0.000 0.982 159 V HN 0.310 nan 8.190 nan 0.000 0.443 160 L N 5.333 126.546 121.223 -0.017 0.000 2.305 160 L HA 0.604 4.942 4.340 -0.003 0.000 0.284 160 L C -0.421 176.429 176.870 -0.033 0.000 1.013 160 L CA -0.479 54.355 54.840 -0.011 0.000 0.819 160 L CB 1.383 43.426 42.059 -0.026 0.000 1.227 160 L HN 0.545 nan 8.230 nan 0.000 0.417 161 N N 1.644 120.291 118.700 -0.088 0.000 2.321 161 N HA 0.490 5.228 4.740 -0.003 0.000 0.299 161 N C -1.066 174.105 175.510 -0.566 0.000 1.048 161 N CA -0.266 52.566 53.050 -0.364 0.000 0.836 161 N CB 2.380 40.614 38.487 -0.422 0.000 1.269 161 N HN 0.469 nan 8.380 nan 0.000 0.486 162 S N 1.405 116.686 115.700 -0.698 0.000 2.541 162 S HA 0.692 5.160 4.470 -0.003 0.000 0.280 162 S C -1.734 172.574 174.600 -0.487 0.000 1.112 162 S CA -0.694 57.266 58.200 -0.400 0.000 0.925 162 S CB 0.842 63.985 63.200 -0.094 0.000 1.067 162 S HN 0.400 nan 8.310 nan 0.000 0.479 163 W N 2.765 124.142 121.300 0.128 0.000 2.819 163 W HA 0.362 5.020 4.660 -0.003 0.000 0.337 163 W C 0.257 176.845 176.519 0.115 0.000 1.077 163 W CA -0.771 56.659 57.345 0.142 0.000 1.226 163 W CB 1.597 31.141 29.460 0.141 0.000 1.419 163 W HN 0.782 nan 8.180 nan 0.000 0.502 164 T N -1.416 113.315 114.554 0.296 0.000 2.881 164 T HA 0.293 4.641 4.350 -0.003 0.000 0.278 164 T C 0.046 174.878 174.700 0.221 0.000 0.982 164 T CA -0.550 61.660 62.100 0.184 0.000 0.989 164 T CB 1.868 70.785 68.868 0.082 0.000 1.058 164 T HN 0.208 nan 8.240 nan 0.000 0.529 165 D N 0.242 120.723 120.400 0.134 0.000 2.411 165 D HA 0.134 4.772 4.640 -0.003 0.000 0.251 165 D C 0.206 176.490 176.300 -0.027 0.000 1.201 165 D CA -0.358 53.717 54.000 0.125 0.000 0.996 165 D CB 0.713 41.559 40.800 0.077 0.000 1.101 165 D HN 0.662 nan 8.370 nan 0.000 0.504 166 Q N 0.815 120.525 119.800 -0.150 0.000 2.311 166 Q HA -0.009 4.329 4.340 -0.003 0.000 0.272 166 Q C -0.776 175.056 176.000 -0.281 0.000 1.012 166 Q CA -0.073 55.410 55.803 -0.533 0.000 0.891 166 Q CB 0.573 29.021 28.738 -0.484 0.000 1.201 166 Q HN 0.252 nan 8.270 nan 0.000 0.391 167 D N 1.071 121.289 120.400 -0.303 0.000 2.425 167 D HA -0.038 4.600 4.640 -0.003 0.000 0.247 167 D C 0.729 176.953 176.300 -0.127 0.000 1.147 167 D CA 0.414 54.313 54.000 -0.169 0.000 0.879 167 D CB 0.858 41.564 40.800 -0.156 0.000 1.179 167 D HN 0.583 nan 8.370 nan 0.000 0.456 168 S N 1.237 116.893 115.700 -0.075 0.000 2.561 168 S HA -0.044 4.424 4.470 -0.003 0.000 0.225 168 S C 1.360 175.934 174.600 -0.044 0.000 0.977 168 S CA 0.359 58.532 58.200 -0.045 0.000 0.926 168 S CB 0.277 63.468 63.200 -0.014 0.000 0.769 168 S HN 0.294 nan 8.310 nan 0.000 0.533 169 S N 1.917 117.583 115.700 -0.056 0.000 2.620 169 S HA 0.079 4.547 4.470 -0.003 0.000 0.234 169 S C 1.145 175.708 174.600 -0.062 0.000 1.064 169 S CA 0.529 58.700 58.200 -0.049 0.000 0.920 169 S CB -0.043 63.134 63.200 -0.039 0.000 0.826 169 S HN 0.839 nan 8.310 nan 0.000 0.557 170 D N 0.449 120.803 120.400 -0.077 0.000 2.398 170 D HA 0.246 4.884 4.640 -0.003 0.000 0.210 170 D C 0.206 176.434 176.300 -0.119 0.000 1.094 170 D CA 0.324 54.274 54.000 -0.083 0.000 0.839 170 D CB -0.154 40.608 40.800 -0.063 0.000 0.963 170 D HN 0.053 nan 8.370 nan 0.000 0.506 171 S N -0.972 114.640 115.700 -0.146 0.000 3.476 171 S HA -0.196 4.272 4.470 -0.003 0.000 0.309 171 S C 0.621 175.091 174.600 -0.216 0.000 1.222 171 S CA 1.109 59.191 58.200 -0.196 0.000 0.922 171 S CB -2.687 60.388 63.200 -0.209 0.000 1.023 171 S HN 0.844 nan 8.310 nan 0.000 0.591 172 T N -1.593 112.836 114.554 -0.207 0.000 2.910 172 T HA 0.776 5.124 4.350 -0.003 0.000 0.279 172 T C -0.351 174.084 174.700 -0.442 0.000 0.989 172 T CA -0.633 61.372 62.100 -0.157 0.000 0.968 172 T CB 1.062 69.886 68.868 -0.074 0.000 1.135 172 T HN 0.176 nan 8.240 nan 0.000 0.562 173 Y N -1.010 119.075 120.300 -0.359 0.000 2.570 173 Y HA 0.672 5.219 4.550 -0.004 0.000 0.345 173 Y C 0.286 175.694 175.900 -0.820 0.000 1.014 173 Y CA -0.833 56.953 58.100 -0.523 0.000 1.063 173 Y CB 2.789 40.874 38.460 -0.625 0.000 1.272 173 Y HN 0.806 nan 8.280 nan 0.000 0.477 174 S N 2.300 117.866 115.700 -0.223 0.000 2.595 174 S HA 0.723 5.191 4.470 -0.003 0.000 0.281 174 S C -1.393 173.348 174.600 0.236 0.000 1.117 174 S CA -0.903 57.291 58.200 -0.011 0.000 0.873 174 S CB 2.136 65.337 63.200 0.002 0.000 1.108 174 S HN 0.653 nan 8.310 nan 0.000 0.477 175 M N 1.843 121.648 119.600 0.341 0.000 2.531 175 M HA 0.647 5.125 4.480 -0.003 0.000 0.286 175 M C -1.621 174.763 176.300 0.141 0.000 1.232 175 M CA -0.347 55.050 55.300 0.163 0.000 0.877 175 M CB 2.135 34.846 32.600 0.186 0.000 1.726 175 M HN 0.649 nan 8.290 nan 0.000 0.463 176 S N 1.966 117.672 115.700 0.011 0.000 2.532 176 S HA 0.718 5.186 4.470 -0.003 0.000 0.299 176 S C -1.523 173.071 174.600 -0.009 0.000 1.105 176 S CA -0.421 57.873 58.200 0.156 0.000 1.018 176 S CB 1.832 65.176 63.200 0.241 0.000 1.021 176 S HN 0.740 nan 8.310 nan 0.000 0.483 177 S N 2.966 118.715 115.700 0.082 0.000 2.594 177 S HA 0.696 5.163 4.470 -0.003 0.000 0.296 177 S C -1.159 173.618 174.600 0.295 0.000 1.124 177 S CA -0.385 57.917 58.200 0.169 0.000 1.011 177 S CB 1.351 64.705 63.200 0.257 0.000 1.016 177 S HN 0.770 nan 8.310 nan 0.000 0.485 178 T N 4.878 119.515 114.554 0.139 0.000 2.809 178 T HA 0.420 4.768 4.350 -0.003 0.000 0.284 178 T C -0.929 173.612 174.700 -0.265 0.000 0.992 178 T CA -0.420 61.666 62.100 -0.023 0.000 0.957 178 T CB 1.103 69.933 68.868 -0.064 0.000 0.942 178 T HN 0.526 nan 8.240 nan 0.000 0.439 179 L N 5.100 125.942 121.223 -0.636 0.000 2.261 179 L HA 0.472 4.810 4.340 -0.003 0.000 0.289 179 L C 0.504 177.125 176.870 -0.415 0.000 1.059 179 L CA -0.130 54.226 54.840 -0.807 0.000 0.816 179 L CB 0.381 41.597 42.059 -1.404 0.000 1.191 179 L HN 0.746 nan 8.230 nan 0.000 0.431 180 T N 4.437 118.830 114.554 -0.268 0.000 2.728 180 T HA 0.638 4.986 4.350 -0.003 0.000 0.296 180 T C -0.112 174.514 174.700 -0.124 0.000 0.940 180 T CA -0.563 61.436 62.100 -0.169 0.000 1.013 180 T CB 0.247 69.047 68.868 -0.114 0.000 0.912 180 T HN 0.507 nan 8.240 nan 0.000 0.484 181 L N 2.717 123.877 121.223 -0.105 0.000 2.327 181 L HA 0.670 5.008 4.340 -0.003 0.000 0.258 181 L C 0.740 177.596 176.870 -0.024 0.000 1.024 181 L CA -1.328 53.494 54.840 -0.031 0.000 0.825 181 L CB 2.616 44.693 42.059 0.030 0.000 1.386 181 L HN 0.833 nan 8.230 nan 0.000 0.417 182 T N -3.315 111.252 114.554 0.021 0.000 2.902 182 T HA 0.220 4.568 4.350 -0.003 0.000 0.280 182 T C 0.746 175.481 174.700 0.057 0.000 0.992 182 T CA -0.696 61.415 62.100 0.018 0.000 1.015 182 T CB 1.872 70.755 68.868 0.025 0.000 1.044 182 T HN 0.695 nan 8.240 nan 0.000 0.520 183 K N 0.280 120.708 120.400 0.045 0.000 2.063 183 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 183 K C 1.433 178.114 176.600 0.136 0.000 1.048 183 K CA 1.794 58.139 56.287 0.095 0.000 0.928 183 K CB -0.279 32.255 32.500 0.057 0.000 0.713 183 K HN 0.606 nan 8.250 nan 0.000 0.442 184 D N 0.860 121.309 120.400 0.082 0.000 2.097 184 D HA -0.161 4.477 4.640 -0.003 0.000 0.195 184 D C 1.786 178.131 176.300 0.075 0.000 0.989 184 D CA 1.333 55.370 54.000 0.062 0.000 0.827 184 D CB -0.111 40.710 40.800 0.035 0.000 0.966 184 D HN 0.417 nan 8.370 nan 0.000 0.456 185 E N -0.180 120.082 120.200 0.103 0.000 2.051 185 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 185 E C 2.103 178.844 176.600 0.235 0.000 0.991 185 E CA 0.686 57.172 56.400 0.142 0.000 0.799 185 E CB -0.309 29.485 29.700 0.157 0.000 0.748 185 E HN 0.318 nan 8.360 nan 0.000 0.449 186 Y N 2.106 122.477 120.300 0.118 0.000 2.193 186 Y HA -0.224 4.324 4.550 -0.003 0.000 0.285 186 Y C 1.663 177.677 175.900 0.190 0.000 1.166 186 Y CA 1.697 59.892 58.100 0.158 0.000 1.181 186 Y CB 0.006 38.474 38.460 0.013 0.000 0.976 186 Y HN -0.002 nan 8.280 nan 0.000 0.520 187 E N -0.583 119.636 120.200 0.031 0.000 2.427 187 E HA -0.071 4.277 4.350 -0.003 0.000 0.196 187 E C 1.938 178.468 176.600 -0.118 0.000 1.028 187 E CA 0.183 56.531 56.400 -0.087 0.000 0.864 187 E CB 0.022 29.722 29.700 0.000 0.000 0.813 187 E HN 0.519 nan 8.360 nan 0.000 0.514 188 R N 0.015 120.417 120.500 -0.164 0.000 2.236 188 R HA 0.052 4.390 4.340 -0.003 0.000 0.208 188 R C 0.675 176.642 176.300 -0.554 0.000 1.036 188 R CA 0.589 56.471 56.100 -0.363 0.000 1.001 188 R CB 0.176 30.185 30.300 -0.485 0.000 0.896 188 R HN 0.162 nan 8.270 nan 0.000 0.464 189 H N -2.155 116.881 119.070 -0.057 0.000 2.797 189 H HA 0.249 4.803 4.556 -0.003 0.000 0.362 189 H C 0.250 175.492 175.328 -0.143 0.000 1.183 189 H CA -0.599 55.369 56.048 -0.133 0.000 1.197 189 H CB 2.119 31.744 29.762 -0.229 0.000 1.835 189 H HN -0.185 nan 8.280 nan 0.000 0.567 190 S N -0.168 115.491 115.700 -0.068 0.000 2.741 190 S HA 0.051 4.519 4.470 -0.003 0.000 0.245 190 S C 0.448 174.970 174.600 -0.129 0.000 1.083 190 S CA 0.062 58.228 58.200 -0.056 0.000 0.873 190 S CB 0.376 63.552 63.200 -0.039 0.000 0.814 190 S HN 0.461 nan 8.310 nan 0.000 0.476 191 S N 0.830 116.346 115.700 -0.307 0.000 2.442 191 S HA 0.673 5.141 4.470 -0.003 0.000 0.297 191 S C -1.811 172.397 174.600 -0.654 0.000 1.131 191 S CA -0.368 57.626 58.200 -0.344 0.000 1.092 191 S CB 0.323 63.391 63.200 -0.221 0.000 0.998 191 S HN 0.407 nan 8.310 nan 0.000 0.478 192 Y N 2.146 122.185 120.300 -0.435 0.000 2.338 192 Y HA 0.466 5.014 4.550 -0.004 0.000 0.333 192 Y C 0.585 176.356 175.900 -0.216 0.000 0.968 192 Y CA -0.679 57.220 58.100 -0.335 0.000 1.123 192 Y CB 2.155 40.296 38.460 -0.531 0.000 1.165 192 Y HN 0.667 nan 8.280 nan 0.000 0.452 193 T N -0.269 114.330 114.554 0.075 0.000 2.893 193 T HA 0.470 4.817 4.350 -0.003 0.000 0.293 193 T C -1.216 173.415 174.700 -0.114 0.000 1.027 193 T CA -0.770 61.328 62.100 -0.003 0.000 0.988 193 T CB 1.273 70.104 68.868 -0.063 0.000 1.043 193 T HN 0.760 nan 8.240 nan 0.000 0.461 194 c N 3.767 122.180 118.600 -0.312 0.000 2.251 194 c HA 0.666 5.234 4.570 -0.003 0.000 0.323 194 c C -0.024 173.830 174.090 -0.394 0.000 1.241 194 c CA -0.346 55.562 56.329 -0.701 0.000 1.601 194 c CB -0.867 41.217 42.510 -0.710 0.000 2.251 194 c HN 1.075 nan 8.230 nan 0.000 0.488 195 E N 4.282 124.262 120.200 -0.365 0.000 2.145 195 E HA 0.677 5.025 4.350 -0.003 0.000 0.270 195 E C -0.773 175.708 176.600 -0.199 0.000 0.906 195 E CA -0.278 55.993 56.400 -0.214 0.000 0.761 195 E CB 1.539 31.151 29.700 -0.146 0.000 1.116 195 E HN 0.885 nan 8.360 nan 0.000 0.408 196 A N 3.480 126.207 122.820 -0.156 0.000 2.342 196 A HA 0.595 4.913 4.320 -0.003 0.000 0.323 196 A C -0.658 176.874 177.584 -0.086 0.000 1.125 196 A CA -0.615 51.341 52.037 -0.136 0.000 0.785 196 A CB 1.865 20.767 19.000 -0.163 0.000 1.221 196 A HN 0.559 nan 8.150 nan 0.000 0.463 197 T N 2.763 117.278 114.554 -0.065 0.000 2.786 197 T HA 0.545 4.893 4.350 -0.003 0.000 0.283 197 T C -0.698 174.007 174.700 0.007 0.000 0.992 197 T CA -0.113 61.968 62.100 -0.031 0.000 0.954 197 T CB 0.298 69.146 68.868 -0.033 0.000 0.934 197 T HN 0.703 nan 8.240 nan 0.000 0.440 198 H N 1.959 120.962 119.070 -0.111 0.000 2.980 198 H HA 0.271 4.825 4.556 -0.004 0.000 0.367 198 H C 0.749 176.037 175.328 -0.067 0.000 1.206 198 H CA -0.810 55.166 56.048 -0.120 0.000 1.126 198 H CB 1.920 31.583 29.762 -0.165 0.000 1.838 198 H HN 0.553 nan 8.280 nan 0.000 0.552 199 K N 0.285 120.318 120.400 -0.611 0.000 2.211 199 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 199 K C 1.300 177.808 176.600 -0.154 0.000 1.047 199 K CA 2.281 58.359 56.287 -0.348 0.000 0.935 199 K CB -0.412 31.859 32.500 -0.382 0.000 0.728 199 K HN 0.494 nan 8.250 nan 0.000 0.452 200 T N -2.716 111.824 114.554 -0.023 0.000 3.163 200 T HA 0.037 4.385 4.350 -0.003 0.000 0.260 200 T C 0.500 175.252 174.700 0.085 0.000 1.156 200 T CA 0.162 62.339 62.100 0.128 0.000 1.072 200 T CB -0.124 68.919 68.868 0.292 0.000 0.937 200 T HN 0.165 nan 8.240 nan 0.000 0.528 201 S N 0.221 115.952 115.700 0.052 0.000 2.575 201 S HA 0.449 4.917 4.470 -0.003 0.000 0.278 201 S C 1.015 175.618 174.600 0.004 0.000 1.139 201 S CA -0.308 57.909 58.200 0.029 0.000 0.954 201 S CB 1.705 64.925 63.200 0.033 0.000 1.054 201 S HN 0.383 nan 8.310 nan 0.000 0.483 202 T N 0.829 115.382 114.554 -0.001 0.000 2.985 202 T HA 0.101 4.449 4.350 -0.003 0.000 0.266 202 T C 0.959 175.652 174.700 -0.011 0.000 1.076 202 T CA 0.779 62.873 62.100 -0.009 0.000 1.135 202 T CB -0.376 68.487 68.868 -0.007 0.000 0.890 202 T HN 0.711 nan 8.240 nan 0.000 0.480 203 S N 1.370 117.065 115.700 -0.009 0.000 2.593 203 S HA 0.644 5.112 4.470 -0.003 0.000 0.297 203 S C -3.187 171.403 174.600 -0.017 0.000 1.112 203 S CA -1.897 56.295 58.200 -0.013 0.000 1.043 203 S CB 1.445 64.638 63.200 -0.012 0.000 1.054 203 S HN -0.038 nan 8.310 nan 0.000 0.516 204 P HA 0.170 nan 4.420 nan 0.000 0.266 204 P C -0.703 176.574 177.300 -0.039 0.000 1.195 204 P CA -0.226 62.853 63.100 -0.036 0.000 0.768 204 P CB 0.227 31.900 31.700 -0.044 0.000 0.838 205 I N 2.897 123.437 120.570 -0.050 0.000 2.352 205 I HA 0.162 4.330 4.170 -0.003 0.000 0.290 205 I C 0.526 176.599 176.117 -0.074 0.000 1.036 205 I CA 0.453 61.722 61.300 -0.052 0.000 1.336 205 I CB 0.184 38.149 38.000 -0.059 0.000 1.407 205 I HN 0.235 nan 8.210 nan 0.000 0.497 206 T N 7.062 121.580 114.554 -0.061 0.000 2.829 206 T HA 0.520 4.867 4.350 -0.003 0.000 0.280 206 T C -0.054 174.610 174.700 -0.060 0.000 0.999 206 T CA -0.851 61.206 62.100 -0.072 0.000 0.983 206 T CB 2.017 70.851 68.868 -0.057 0.000 0.968 206 T HN 0.289 nan 8.240 nan 0.000 0.446 207 K N 2.321 122.678 120.400 -0.072 0.000 2.535 207 K HA 0.680 4.998 4.320 -0.003 0.000 0.250 207 K C -0.861 175.733 176.600 -0.010 0.000 0.948 207 K CA -0.653 55.611 56.287 -0.039 0.000 0.796 207 K CB 2.207 34.673 32.500 -0.055 0.000 1.216 207 K HN 0.873 nan 8.250 nan 0.000 0.432 208 S N 1.210 116.936 115.700 0.043 0.000 2.656 208 S HA 0.852 5.320 4.470 -0.003 0.000 0.273 208 S C -0.942 173.767 174.600 0.182 0.000 1.168 208 S CA -0.907 57.333 58.200 0.066 0.000 0.817 208 S CB 1.557 64.743 63.200 -0.024 0.000 1.146 208 S HN 0.493 nan 8.310 nan 0.000 0.475 209 F N -1.185 118.832 119.950 0.110 0.000 2.711 209 F HA 0.726 5.251 4.527 -0.004 0.000 0.313 209 F C -1.661 174.232 175.800 0.156 0.000 1.141 209 F CA -1.023 57.042 58.000 0.109 0.000 0.941 209 F CB 1.027 40.090 39.000 0.105 0.000 1.349 209 F HN 0.548 nan 8.300 nan 0.000 0.464 210 N N 1.782 120.664 118.700 0.303 0.000 2.372 210 N HA 0.283 5.021 4.740 -0.003 0.000 0.285 210 N C 0.515 176.244 175.510 0.365 0.000 1.008 210 N CA -0.651 52.509 53.050 0.183 0.000 0.880 210 N CB 2.556 41.106 38.487 0.103 0.000 1.239 210 N HN 0.882 nan 8.380 nan 0.000 0.484 211 R N 2.224 122.913 120.500 0.314 0.000 2.103 211 R HA -0.101 4.237 4.340 -0.003 0.000 0.242 211 R C 1.143 177.545 176.300 0.170 0.000 1.142 211 R CA 1.636 57.904 56.100 0.280 0.000 0.960 211 R CB -0.350 29.926 30.300 -0.040 0.000 0.858 211 R HN 0.606 nan 8.270 nan 0.000 0.439 212 G N 0.621 109.484 108.800 0.104 0.000 3.392 212 G HA2 0.050 4.008 3.960 -0.003 0.000 0.247 212 G HA3 0.050 4.008 3.960 -0.003 0.000 0.247 212 G C -0.772 174.178 174.900 0.084 0.000 1.161 212 G CA -0.002 45.141 45.100 0.072 0.000 1.739 212 G HN 0.445 nan 8.290 nan 0.000 0.619 213 E N 0.000 120.268 120.200 0.114 0.000 2.725 213 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 213 E CA 0.000 56.458 56.400 0.096 0.000 0.976 213 E CB 0.000 29.765 29.700 0.109 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440