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 1q72_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 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 0.946 121.537 120.570 0.036 0.000 2.496 2 I HA 0.172 4.340 4.170 -0.003 0.000 0.285 2 I C 0.137 176.277 176.117 0.037 0.000 1.080 2 I CA -0.459 60.862 61.300 0.035 0.000 1.404 2 I CB 0.874 38.891 38.000 0.029 0.000 1.403 2 I HN -0.010 nan 8.210 nan 0.000 0.539 3 V N 7.578 127.518 119.914 0.043 0.000 2.383 3 V HA 0.306 4.425 4.120 -0.003 0.000 0.275 3 V C 0.305 176.431 176.094 0.052 0.000 1.036 3 V CA -0.590 61.740 62.300 0.050 0.000 0.889 3 V CB 1.307 33.160 31.823 0.051 0.000 0.985 3 V HN 0.557 nan 8.190 nan 0.000 0.459 4 M N 3.947 123.580 119.600 0.055 0.000 2.180 4 M HA 0.428 4.906 4.480 -0.003 0.000 0.350 4 M C -0.074 176.273 176.300 0.080 0.000 1.125 4 M CA -0.072 55.260 55.300 0.053 0.000 1.031 4 M CB 1.073 33.688 32.600 0.025 0.000 1.623 4 M HN 0.536 nan 8.290 nan 0.000 0.451 5 T N 3.717 118.322 114.554 0.085 0.000 2.792 5 T HA 0.474 4.822 4.350 -0.003 0.000 0.280 5 T C -0.144 174.624 174.700 0.114 0.000 0.990 5 T CA -0.579 61.578 62.100 0.095 0.000 0.960 5 T CB 1.328 70.246 68.868 0.083 0.000 0.939 5 T HN 0.490 nan 8.240 nan 0.000 0.439 6 Q N 1.813 121.686 119.800 0.121 0.000 2.607 6 Q HA 0.458 4.796 4.340 -0.003 0.000 0.247 6 Q C 1.057 177.127 176.000 0.116 0.000 1.033 6 Q CA -0.592 55.298 55.803 0.144 0.000 0.769 6 Q CB 1.325 30.164 28.738 0.167 0.000 1.169 6 Q HN 0.880 nan 8.270 nan 0.000 0.508 7 A N 2.153 125.035 122.820 0.105 0.000 1.881 7 A HA -0.172 4.146 4.320 -0.003 0.000 0.219 7 A C 1.175 178.803 177.584 0.072 0.000 1.215 7 A CA 1.872 53.957 52.037 0.080 0.000 0.648 7 A CB -0.421 18.622 19.000 0.073 0.000 0.832 7 A HN 0.666 nan 8.150 nan 0.000 0.455 8 A N -0.256 122.612 122.820 0.080 0.000 2.451 8 A HA 0.489 4.807 4.320 -0.003 0.000 0.266 8 A C -1.264 176.360 177.584 0.066 0.000 1.119 8 A CA -0.826 51.250 52.037 0.066 0.000 0.786 8 A CB 0.079 19.118 19.000 0.064 0.000 1.061 8 A HN 0.267 nan 8.150 nan 0.000 0.503 9 P HA -0.005 nan 4.420 nan 0.000 0.222 9 P C 0.230 177.556 177.300 0.043 0.000 1.153 9 P CA 1.411 64.537 63.100 0.043 0.000 0.798 9 P CB 0.250 31.969 31.700 0.031 0.000 0.796 10 S N -2.914 112.812 115.700 0.043 0.000 2.615 10 S HA 0.585 5.053 4.470 -0.003 0.000 0.269 10 S C -1.573 173.047 174.600 0.032 0.000 1.161 10 S CA -0.796 57.431 58.200 0.045 0.000 0.817 10 S CB 1.751 64.975 63.200 0.041 0.000 1.131 10 S HN -0.164 nan 8.310 nan 0.000 0.467 11 V N 2.215 122.142 119.914 0.021 0.000 2.697 11 V HA 0.690 4.808 4.120 -0.003 0.000 0.300 11 V C -2.867 173.213 176.094 -0.023 0.000 1.115 11 V CA -1.699 60.595 62.300 -0.010 0.000 0.912 11 V CB 2.458 34.259 31.823 -0.037 0.000 1.024 11 V HN 0.937 nan 8.190 nan 0.000 0.431 12 P HA 0.536 nan 4.420 nan 0.000 0.285 12 P C -1.339 175.935 177.300 -0.043 0.000 1.259 12 P CA -0.191 62.911 63.100 0.003 0.000 0.794 12 P CB 1.979 33.700 31.700 0.035 0.000 0.940 13 V N 1.327 121.205 119.914 -0.060 0.000 3.012 13 V HA 0.418 4.536 4.120 -0.003 0.000 0.307 13 V C 0.021 176.064 176.094 -0.086 0.000 1.166 13 V CA -0.612 61.626 62.300 -0.103 0.000 0.974 13 V CB 2.149 33.851 31.823 -0.202 0.000 1.040 13 V HN 0.628 nan 8.190 nan 0.000 0.428 14 T N 3.548 118.052 114.554 -0.083 0.000 2.829 14 T HA 0.555 4.903 4.350 -0.003 0.000 0.282 14 T C -2.760 171.888 174.700 -0.087 0.000 0.990 14 T CA -1.971 60.083 62.100 -0.077 0.000 1.028 14 T CB 1.631 70.464 68.868 -0.059 0.000 0.951 14 T HN 0.445 nan 8.240 nan 0.000 0.460 15 P HA 0.231 nan 4.420 nan 0.000 0.262 15 P C 0.888 178.149 177.300 -0.064 0.000 1.182 15 P CA 1.138 64.193 63.100 -0.075 0.000 0.761 15 P CB 0.359 32.019 31.700 -0.067 0.000 0.795 16 G N 1.978 110.741 108.800 -0.062 0.000 2.279 16 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.223 16 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.223 16 G C 0.132 174.999 174.900 -0.055 0.000 1.015 16 G CA 0.193 45.262 45.100 -0.052 0.000 0.621 16 G HN 0.663 nan 8.290 nan 0.000 0.506 17 E N 1.132 121.291 120.200 -0.067 0.000 2.280 17 E HA 0.673 5.021 4.350 -0.003 0.000 0.261 17 E C 0.451 177.005 176.600 -0.078 0.000 1.088 17 E CA -0.076 56.284 56.400 -0.066 0.000 0.915 17 E CB 1.314 30.976 29.700 -0.064 0.000 1.141 17 E HN 0.615 nan 8.360 nan 0.000 0.433 18 S N 0.634 116.296 115.700 -0.063 0.000 2.646 18 S HA 0.591 5.059 4.470 -0.003 0.000 0.276 18 S C -0.271 174.285 174.600 -0.074 0.000 1.222 18 S CA -0.757 57.411 58.200 -0.054 0.000 1.014 18 S CB 1.701 64.879 63.200 -0.036 0.000 0.991 18 S HN 0.570 nan 8.310 nan 0.000 0.533 19 V N 0.649 120.525 119.914 -0.062 0.000 3.242 19 V HA 0.834 4.952 4.120 -0.003 0.000 0.298 19 V C -1.361 174.740 176.094 0.011 0.000 1.352 19 V CA -0.081 62.163 62.300 -0.092 0.000 1.052 19 V CB 2.235 33.904 31.823 -0.258 0.000 1.101 19 V HN 1.521 nan 8.190 nan 0.000 0.446 20 S N 3.873 119.568 115.700 -0.008 0.000 2.546 20 S HA 0.813 5.281 4.470 -0.003 0.000 0.274 20 S C -1.223 173.384 174.600 0.012 0.000 1.121 20 S CA -0.722 57.493 58.200 0.024 0.000 0.887 20 S CB 1.779 64.982 63.200 0.005 0.000 1.094 20 S HN 0.742 nan 8.310 nan 0.000 0.474 21 I N 1.859 122.432 120.570 0.006 0.000 2.509 21 I HA 0.473 4.642 4.170 -0.003 0.000 0.293 21 I C -0.205 176.004 176.117 0.154 0.000 1.020 21 I CA -0.543 60.793 61.300 0.060 0.000 1.088 21 I CB 2.404 40.437 38.000 0.055 0.000 1.267 21 I HN 0.652 nan 8.210 nan 0.000 0.430 22 S N 3.706 119.552 115.700 0.243 0.000 2.638 22 S HA 0.618 5.086 4.470 -0.003 0.000 0.298 22 S C -0.937 173.918 174.600 0.425 0.000 1.111 22 S CA -0.590 57.802 58.200 0.321 0.000 1.027 22 S CB 2.066 65.381 63.200 0.191 0.000 1.064 22 S HN 0.747 nan 8.310 nan 0.000 0.525 23 c N 2.318 121.171 118.600 0.421 0.000 2.985 23 c HA 0.801 5.369 4.570 -0.003 0.000 0.314 23 c C -1.061 173.194 174.090 0.275 0.000 1.215 23 c CA -0.547 55.956 56.329 0.290 0.000 1.414 23 c CB 1.282 43.855 42.510 0.105 0.000 1.842 23 c HN 1.053 nan 8.230 nan 0.000 0.477 24 R N 2.559 123.176 120.500 0.196 0.000 2.673 24 R HA 0.733 5.071 4.340 -0.003 0.000 0.281 24 R C -0.760 175.633 176.300 0.155 0.000 0.991 24 R CA -0.023 56.184 56.100 0.177 0.000 0.896 24 R CB 2.265 32.632 30.300 0.112 0.000 1.201 24 R HN 0.987 nan 8.270 nan 0.000 0.457 25 S N 0.591 116.396 115.700 0.175 0.000 2.568 25 S HA 0.210 4.678 4.470 -0.003 0.000 0.302 25 S C 0.710 175.366 174.600 0.093 0.000 1.082 25 S CA -0.456 57.821 58.200 0.129 0.000 1.009 25 S CB 1.864 65.162 63.200 0.162 0.000 1.069 25 S HN 0.694 nan 8.310 nan 0.000 0.500 26 S N 1.092 116.833 115.700 0.070 0.000 2.522 26 S HA 0.084 4.552 4.470 -0.003 0.000 0.227 26 S C 1.008 175.639 174.600 0.053 0.000 0.986 26 S CA 0.644 58.878 58.200 0.055 0.000 0.929 26 S CB -0.404 62.824 63.200 0.047 0.000 0.769 26 S HN 0.634 nan 8.310 nan 0.000 0.529 27 S N 1.563 117.322 115.700 0.099 0.000 2.692 27 S HA 0.106 4.574 4.470 -0.003 0.000 0.269 27 S C 1.078 175.710 174.600 0.054 0.000 1.080 27 S CA 0.127 58.365 58.200 0.062 0.000 1.058 27 S CB -0.082 63.148 63.200 0.050 0.000 0.982 27 S HN 0.733 nan 8.310 nan 0.000 0.534 28 N N 2.011 120.769 118.700 0.096 0.000 2.521 28 N HA 0.205 4.943 4.740 -0.003 0.000 0.188 28 N C 1.144 176.603 175.510 -0.085 0.000 1.146 28 N CA 1.119 54.208 53.050 0.064 0.000 0.893 28 N CB -0.373 38.230 38.487 0.193 0.000 0.975 28 N HN 0.431 nan 8.380 nan 0.000 0.451 29 G N -1.899 106.861 108.800 -0.066 0.000 2.195 29 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.246 29 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.246 29 G C -0.463 174.299 174.900 -0.230 0.000 0.984 29 G CA 0.191 45.184 45.100 -0.178 0.000 0.633 29 G HN 0.365 nan 8.290 nan 0.000 0.525 30 Y N 1.098 121.399 120.300 0.002 0.000 2.335 30 Y HA 0.625 5.173 4.550 -0.003 0.000 0.323 30 Y C 0.927 176.717 175.900 -0.184 0.000 1.224 30 Y CA -0.087 57.921 58.100 -0.153 0.000 1.241 30 Y CB 1.601 39.859 38.460 -0.337 0.000 1.235 30 Y HN -0.001 nan 8.280 nan 0.000 0.492 31 T N 2.980 117.495 114.554 -0.066 0.000 2.788 31 T HA 0.240 4.588 4.350 -0.003 0.000 0.296 31 T C -1.012 173.531 174.700 -0.261 0.000 1.009 31 T CA -0.554 61.520 62.100 -0.043 0.000 0.949 31 T CB -0.362 68.559 68.868 0.088 0.000 0.946 31 T HN 0.312 nan 8.240 nan 0.000 0.453 32 Y N 3.787 124.034 120.300 -0.088 0.000 2.667 32 Y HA 0.464 5.012 4.550 -0.002 0.000 0.340 32 Y C 0.017 175.610 175.900 -0.512 0.000 1.303 32 Y CA -0.810 57.136 58.100 -0.258 0.000 1.769 32 Y CB -0.085 38.244 38.460 -0.218 0.000 1.804 32 Y HN 0.434 nan 8.280 nan 0.000 0.451 33 L N 2.929 123.814 121.223 -0.563 0.000 2.381 33 L HA 0.594 4.932 4.340 -0.003 0.000 0.274 33 L C -1.231 175.254 176.870 -0.641 0.000 0.988 33 L CA -0.415 53.976 54.840 -0.748 0.000 0.824 33 L CB 0.930 42.319 42.059 -1.118 0.000 1.263 33 L HN 0.290 nan 8.230 nan 0.000 0.410 34 H N 2.349 121.194 119.070 -0.376 0.000 2.731 34 H HA 0.457 5.011 4.556 -0.003 0.000 0.368 34 H C -1.650 173.389 175.328 -0.482 0.000 1.168 34 H CA -0.692 55.145 56.048 -0.351 0.000 1.181 34 H CB 1.367 30.915 29.762 -0.357 0.000 1.743 34 H HN 0.620 nan 8.280 nan 0.000 0.547 35 W N 0.953 122.109 121.300 -0.240 0.000 2.702 35 W HA 0.513 5.172 4.660 -0.002 0.000 0.331 35 W C -0.957 175.332 176.519 -0.384 0.000 1.049 35 W CA -0.409 56.861 57.345 -0.125 0.000 1.230 35 W CB 1.201 30.635 29.460 -0.043 0.000 1.408 35 W HN 0.285 nan 8.180 nan 0.000 0.492 36 F N 2.909 123.107 119.950 0.413 0.000 2.593 36 F HA 0.631 5.156 4.527 -0.003 0.000 0.320 36 F C -0.540 175.400 175.800 0.233 0.000 1.060 36 F CA -1.327 56.828 58.000 0.259 0.000 0.940 36 F CB 1.492 40.630 39.000 0.230 0.000 1.268 36 F HN 0.007 nan 8.300 nan 0.000 0.475 37 L N 2.050 123.411 121.223 0.230 0.000 2.365 37 L HA 0.595 4.933 4.340 -0.003 0.000 0.273 37 L C -1.153 175.729 176.870 0.019 0.000 1.000 37 L CA -0.319 54.468 54.840 -0.089 0.000 0.819 37 L CB 1.945 43.868 42.059 -0.226 0.000 1.284 37 L HN 0.714 nan 8.230 nan 0.000 0.418 38 Q N 4.350 124.144 119.800 -0.011 0.000 2.337 38 Q HA 0.479 4.818 4.340 -0.003 0.000 0.264 38 Q C -1.037 174.963 176.000 0.000 0.000 1.007 38 Q CA -0.595 55.238 55.803 0.050 0.000 0.727 38 Q CB 1.079 29.916 28.738 0.165 0.000 1.256 38 Q HN 0.752 nan 8.270 nan 0.000 0.467 39 R N 3.230 123.727 120.500 -0.004 0.000 2.615 39 R HA 0.312 4.650 4.340 -0.003 0.000 0.270 39 R C -2.317 173.997 176.300 0.023 0.000 1.081 39 R CA -1.697 54.408 56.100 0.009 0.000 1.154 39 R CB 0.073 30.384 30.300 0.018 0.000 1.063 39 R HN 0.446 nan 8.270 nan 0.000 0.519 40 P HA -0.066 nan 4.420 nan 0.000 0.261 40 P C 0.354 177.668 177.300 0.024 0.000 1.183 40 P CA 1.099 64.219 63.100 0.034 0.000 0.761 40 P CB 0.447 32.167 31.700 0.033 0.000 0.785 41 G N 1.196 110.011 108.800 0.025 0.000 2.166 41 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.260 41 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.260 41 G C 0.115 175.019 174.900 0.007 0.000 0.986 41 G CA -0.049 45.060 45.100 0.016 0.000 0.683 41 G HN 0.520 nan 8.290 nan 0.000 0.527 42 Q N -0.502 119.302 119.800 0.007 0.000 2.495 42 Q HA 0.675 5.013 4.340 -0.003 0.000 0.283 42 Q C 0.087 176.081 176.000 -0.009 0.000 1.097 42 Q CA -0.484 55.319 55.803 -0.000 0.000 0.836 42 Q CB 1.543 30.284 28.738 0.005 0.000 1.426 42 Q HN 0.229 nan 8.270 nan 0.000 0.459 43 S N 1.653 117.343 115.700 -0.016 0.000 2.601 43 S HA 0.443 4.911 4.470 -0.003 0.000 0.271 43 S C -2.244 172.341 174.600 -0.024 0.000 1.305 43 S CA -0.848 57.332 58.200 -0.034 0.000 1.022 43 S CB 0.376 63.555 63.200 -0.035 0.000 0.940 43 S HN 0.308 nan 8.310 nan 0.000 0.525 44 P HA 0.122 nan 4.420 nan 0.000 0.269 44 P C -0.868 176.471 177.300 0.066 0.000 1.217 44 P CA -0.202 62.889 63.100 -0.015 0.000 0.783 44 P CB 0.240 31.837 31.700 -0.173 0.000 0.898 45 Q N 0.825 120.727 119.800 0.170 0.000 2.345 45 Q HA 0.539 4.877 4.340 -0.003 0.000 0.275 45 Q C -1.334 174.810 176.000 0.239 0.000 1.063 45 Q CA -1.261 54.640 55.803 0.163 0.000 0.819 45 Q CB 1.121 29.893 28.738 0.056 0.000 1.356 45 Q HN 0.138 nan 8.270 nan 0.000 0.418 46 L N 3.034 124.352 121.223 0.158 0.000 2.455 46 L HA 0.107 4.445 4.340 -0.003 0.000 0.272 46 L C -0.445 176.324 176.870 -0.168 0.000 1.174 46 L CA 0.528 55.289 54.840 -0.130 0.000 0.869 46 L CB 0.312 42.277 42.059 -0.156 0.000 1.130 46 L HN 0.971 nan 8.230 nan 0.000 0.474 47 L N 4.868 125.941 121.223 -0.250 0.000 2.435 47 L HA 0.362 4.700 4.340 -0.003 0.000 0.195 47 L C 0.094 176.858 176.870 -0.175 0.000 1.072 47 L CA 0.127 54.812 54.840 -0.259 0.000 0.833 47 L CB 0.247 42.115 42.059 -0.319 0.000 1.081 47 L HN 0.475 nan 8.230 nan 0.000 0.485 48 I N -0.584 119.925 120.570 -0.102 0.000 2.619 48 I HA 0.224 4.392 4.170 -0.003 0.000 0.292 48 I C -1.423 174.715 176.117 0.036 0.000 1.100 48 I CA -0.879 60.408 61.300 -0.020 0.000 1.043 48 I CB 2.302 40.324 38.000 0.037 0.000 1.239 48 I HN -0.038 nan 8.210 nan 0.000 0.420 49 Y N 2.716 122.970 120.300 -0.077 0.000 2.468 49 Y HA 0.679 5.227 4.550 -0.003 0.000 0.342 49 Y C 0.287 176.245 175.900 0.097 0.000 1.021 49 Y CA -1.849 56.245 58.100 -0.010 0.000 1.079 49 Y CB 0.979 39.279 38.460 -0.268 0.000 1.226 49 Y HN 0.526 nan 8.280 nan 0.000 0.460 50 R N 2.587 123.268 120.500 0.301 0.000 3.127 50 R HA -0.212 4.127 4.340 -0.003 0.000 0.247 50 R C 0.186 176.449 176.300 -0.062 0.000 0.896 50 R CA 0.750 56.837 56.100 -0.020 0.000 0.624 50 R CB -1.786 28.464 30.300 -0.085 0.000 1.154 50 R HN 0.971 nan 8.270 nan 0.000 0.474 51 V N -3.065 116.835 119.914 -0.024 0.000 0.489 51 V HA -0.467 3.651 4.120 -0.003 0.000 0.092 51 V C 1.126 177.282 176.094 0.104 0.000 2.367 51 V CA 2.622 64.977 62.300 0.093 0.000 3.630 51 V CB -1.373 30.541 31.823 0.152 0.000 0.914 51 V HN 0.880 nan 8.190 nan 0.000 0.957 52 S N -1.467 114.221 115.700 -0.021 0.000 2.960 52 S HA 0.291 4.759 4.470 -0.003 0.000 0.256 52 S C -0.069 174.431 174.600 -0.166 0.000 1.017 52 S CA -0.113 58.054 58.200 -0.055 0.000 1.144 52 S CB 0.096 63.283 63.200 -0.021 0.000 1.109 52 S HN 0.666 nan 8.310 nan 0.000 0.638 53 N N 2.210 120.697 118.700 -0.355 0.000 2.426 53 N HA 0.382 5.120 4.740 -0.003 0.000 0.257 53 N C -1.155 174.094 175.510 -0.434 0.000 1.002 53 N CA -0.347 52.370 53.050 -0.555 0.000 0.942 53 N CB 1.355 39.102 38.487 -1.233 0.000 1.112 53 N HN 0.206 nan 8.380 nan 0.000 0.499 54 L N 1.995 123.108 121.223 -0.184 0.000 2.416 54 L HA 0.202 4.540 4.340 -0.003 0.000 0.272 54 L C 1.028 177.931 176.870 0.055 0.000 1.161 54 L CA 0.077 54.880 54.840 -0.063 0.000 0.845 54 L CB 0.404 42.448 42.059 -0.024 0.000 1.119 54 L HN 0.510 nan 8.230 nan 0.000 0.464 55 A N 2.549 125.419 122.820 0.082 0.000 2.313 55 A HA 0.428 4.746 4.320 -0.003 0.000 0.261 55 A C 0.420 178.031 177.584 0.045 0.000 1.090 55 A CA -0.334 51.776 52.037 0.122 0.000 0.807 55 A CB 0.305 19.322 19.000 0.027 0.000 1.055 55 A HN 0.657 nan 8.150 nan 0.000 0.492 56 S N -0.392 115.323 115.700 0.026 0.000 2.546 56 S HA 0.381 4.849 4.470 -0.003 0.000 0.290 56 S C 1.459 176.060 174.600 0.002 0.000 1.290 56 S CA 1.119 59.325 58.200 0.011 0.000 1.069 56 S CB -0.413 62.783 63.200 -0.006 0.000 0.846 56 S HN 2.470 nan 8.310 nan 0.000 0.495 57 G N 2.927 111.734 108.800 0.011 0.000 2.184 57 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.264 57 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.264 57 G C 0.170 175.082 174.900 0.021 0.000 0.975 57 G CA 0.204 45.313 45.100 0.014 0.000 0.642 57 G HN 1.040 nan 8.290 nan 0.000 0.536 58 V N 2.436 122.356 119.914 0.010 0.000 2.555 58 V HA 0.370 4.488 4.120 -0.003 0.000 0.286 58 V C -1.094 175.057 176.094 0.096 0.000 1.044 58 V CA -1.133 61.171 62.300 0.007 0.000 1.026 58 V CB 1.089 32.863 31.823 -0.082 0.000 0.981 58 V HN 0.163 nan 8.190 nan 0.000 0.480 59 P HA 0.041 nan 4.420 nan 0.000 0.265 59 P C 0.440 177.845 177.300 0.175 0.000 1.187 59 P CA -0.034 63.183 63.100 0.195 0.000 0.766 59 P CB 0.448 32.297 31.700 0.248 0.000 0.820 60 D N 2.196 122.641 120.400 0.075 0.000 2.265 60 D HA -0.142 4.496 4.640 -0.003 0.000 0.208 60 D C 1.534 177.827 176.300 -0.011 0.000 0.977 60 D CA 1.037 55.057 54.000 0.034 0.000 0.871 60 D CB -0.067 40.739 40.800 0.009 0.000 0.925 60 D HN 0.434 nan 8.370 nan 0.000 0.485 61 R N -0.323 120.138 120.500 -0.066 0.000 2.241 61 R HA -0.042 4.296 4.340 -0.003 0.000 0.224 61 R C 0.439 176.517 176.300 -0.370 0.000 1.101 61 R CA 0.312 56.284 56.100 -0.213 0.000 0.995 61 R CB -0.144 29.984 30.300 -0.288 0.000 0.870 61 R HN 0.127 nan 8.270 nan 0.000 0.463 62 F N 0.517 120.352 119.950 -0.192 0.000 2.379 62 F HA 0.212 4.737 4.527 -0.003 0.000 0.332 62 F C 0.777 176.438 175.800 -0.233 0.000 1.096 62 F CA -0.255 57.555 58.000 -0.316 0.000 1.105 62 F CB 1.509 40.320 39.000 -0.314 0.000 1.189 62 F HN -0.115 nan 8.300 nan 0.000 0.515 63 S N 0.726 116.382 115.700 -0.074 0.000 2.565 63 S HA 0.893 5.361 4.470 -0.003 0.000 0.269 63 S C -0.914 173.611 174.600 -0.126 0.000 1.153 63 S CA -0.684 57.469 58.200 -0.080 0.000 0.835 63 S CB 1.613 64.769 63.200 -0.073 0.000 1.122 63 S HN 1.040 nan 8.310 nan 0.000 0.462 64 G N 0.175 108.930 108.800 -0.075 0.000 2.659 64 G HA2 0.782 4.740 3.960 -0.003 0.000 0.296 64 G HA3 0.782 4.740 3.960 -0.003 0.000 0.296 64 G C -0.817 174.114 174.900 0.051 0.000 1.369 64 G CA -0.266 44.812 45.100 -0.036 0.000 0.937 64 G HN 1.720 nan 8.290 nan 0.000 0.485 65 S N -0.952 114.823 115.700 0.125 0.000 2.671 65 S HA 0.983 5.451 4.470 -0.003 0.000 0.277 65 S C -0.051 174.680 174.600 0.219 0.000 1.165 65 S CA -0.016 58.261 58.200 0.127 0.000 0.822 65 S CB 1.775 65.008 63.200 0.056 0.000 1.150 65 S HN 2.643 nan 8.310 nan 0.000 0.479 66 G N -0.173 108.699 108.800 0.120 0.000 2.353 66 G HA2 0.494 4.452 3.960 -0.003 0.000 0.424 66 G HA3 0.494 4.452 3.960 -0.003 0.000 0.424 66 G C -0.811 174.034 174.900 -0.090 0.000 1.320 66 G CA 0.053 45.137 45.100 -0.027 0.000 0.995 66 G HN 2.368 nan 8.290 nan 0.000 0.580 67 S N -1.510 113.928 115.700 -0.437 0.000 2.580 67 S HA 0.810 5.278 4.470 -0.003 0.000 0.281 67 S C 1.032 175.419 174.600 -0.355 0.000 1.129 67 S CA 0.713 58.781 58.200 -0.220 0.000 0.862 67 S CB 1.227 64.375 63.200 -0.088 0.000 1.090 67 S HN 3.026 nan 8.310 nan 0.000 0.451 68 G N 2.270 111.024 108.800 -0.078 0.000 3.729 68 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.327 68 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.327 68 G C 0.880 175.783 174.900 0.005 0.000 1.293 68 G CA 1.701 46.789 45.100 -0.020 0.000 1.011 68 G HN 2.347 nan 8.290 nan 0.000 0.673 69 T N -2.213 112.238 114.554 -0.172 0.000 3.058 69 T HA 0.730 5.078 4.350 -0.003 0.000 0.278 69 T C 0.362 174.943 174.700 -0.199 0.000 0.974 69 T CA 1.204 63.278 62.100 -0.043 0.000 0.893 69 T CB 0.872 69.749 68.868 0.015 0.000 1.138 69 T HN 1.978 nan 8.240 nan 0.000 0.529 70 A N 1.160 123.610 122.820 -0.616 0.000 2.335 70 A HA 0.789 5.107 4.320 -0.003 0.000 0.304 70 A C -1.262 175.876 177.584 -0.744 0.000 1.118 70 A CA -0.730 51.051 52.037 -0.427 0.000 0.757 70 A CB 0.833 19.705 19.000 -0.214 0.000 1.188 70 A HN 0.357 nan 8.150 nan 0.000 0.460 71 F N 0.422 120.455 119.950 0.138 0.000 2.588 71 F HA 0.740 5.265 4.527 -0.003 0.000 0.314 71 F C 0.402 176.410 175.800 0.347 0.000 1.069 71 F CA -0.447 57.691 58.000 0.230 0.000 0.931 71 F CB 2.919 42.064 39.000 0.241 0.000 1.260 71 F HN 0.384 nan 8.300 nan 0.000 0.465 72 T N 2.860 117.707 114.554 0.489 0.000 2.921 72 T HA 0.519 4.867 4.350 -0.003 0.000 0.297 72 T C -1.593 173.098 174.700 -0.015 0.000 1.013 72 T CA -0.462 61.793 62.100 0.259 0.000 0.990 72 T CB 1.771 70.706 68.868 0.112 0.000 1.023 72 T HN 0.457 nan 8.240 nan 0.000 0.447 73 L N 3.228 124.189 121.223 -0.437 0.000 2.295 73 L HA 0.735 5.073 4.340 -0.003 0.000 0.285 73 L C -0.137 176.511 176.870 -0.371 0.000 1.035 73 L CA -0.350 53.991 54.840 -0.832 0.000 0.806 73 L CB 0.946 42.023 42.059 -1.638 0.000 1.214 73 L HN 0.587 nan 8.230 nan 0.000 0.426 74 R N 3.802 124.118 120.500 -0.306 0.000 2.686 74 R HA 0.568 4.906 4.340 -0.003 0.000 0.286 74 R C -1.783 174.356 176.300 -0.268 0.000 0.969 74 R CA -0.626 55.386 56.100 -0.146 0.000 0.898 74 R CB 1.237 31.480 30.300 -0.093 0.000 1.183 74 R HN 0.529 nan 8.270 nan 0.000 0.456 75 F N 1.544 121.325 119.950 -0.282 0.000 2.444 75 F HA 0.221 4.746 4.527 -0.003 0.000 0.342 75 F C 1.465 177.113 175.800 -0.253 0.000 1.121 75 F CA -0.555 57.218 58.000 -0.379 0.000 0.997 75 F CB 2.269 41.025 39.000 -0.407 0.000 1.130 75 F HN 0.651 nan 8.300 nan 0.000 0.454 76 S N 2.560 118.206 115.700 -0.090 0.000 2.406 76 S HA 0.171 4.639 4.470 -0.003 0.000 0.224 76 S C 0.650 175.218 174.600 -0.053 0.000 1.030 76 S CA 0.330 58.491 58.200 -0.066 0.000 0.958 76 S CB 0.073 63.227 63.200 -0.078 0.000 0.811 76 S HN 0.623 nan 8.310 nan 0.000 0.489 77 R N 0.893 121.356 120.500 -0.061 0.000 2.569 77 R HA 0.475 4.813 4.340 -0.003 0.000 0.293 77 R C -1.783 174.484 176.300 -0.057 0.000 1.186 77 R CA -0.363 55.704 56.100 -0.056 0.000 0.956 77 R CB 2.144 32.414 30.300 -0.051 0.000 1.196 77 R HN 0.109 nan 8.270 nan 0.000 0.444 78 V N 2.962 122.830 119.914 -0.077 0.000 2.686 78 V HA 0.135 4.253 4.120 -0.003 0.000 0.295 78 V C 0.526 176.580 176.094 -0.067 0.000 1.055 78 V CA 0.104 62.343 62.300 -0.102 0.000 1.050 78 V CB 1.246 32.920 31.823 -0.248 0.000 0.984 78 V HN 0.658 nan 8.190 nan 0.000 0.482 79 E N 2.070 122.252 120.200 -0.029 0.000 2.263 79 E HA 0.574 4.922 4.350 -0.003 0.000 0.264 79 E C 0.798 177.394 176.600 -0.007 0.000 0.923 79 E CA -0.404 55.989 56.400 -0.012 0.000 0.802 79 E CB 1.933 31.644 29.700 0.018 0.000 1.228 79 E HN 0.624 nan 8.360 nan 0.000 0.417 80 A N 1.738 124.548 122.820 -0.017 0.000 1.940 80 A HA -0.258 4.060 4.320 -0.003 0.000 0.219 80 A C 1.867 179.457 177.584 0.010 0.000 1.176 80 A CA 2.114 54.137 52.037 -0.022 0.000 0.631 80 A CB -0.757 18.220 19.000 -0.038 0.000 0.814 80 A HN 0.793 nan 8.150 nan 0.000 0.446 81 E N -0.402 119.819 120.200 0.034 0.000 2.472 81 E HA -0.175 4.173 4.350 -0.003 0.000 0.200 81 E C 0.246 176.921 176.600 0.126 0.000 1.046 81 E CA 1.017 57.455 56.400 0.064 0.000 0.871 81 E CB -0.310 29.431 29.700 0.067 0.000 0.806 81 E HN 0.468 nan 8.360 nan 0.000 0.533 82 D N 1.673 122.167 120.400 0.157 0.000 2.363 82 D HA -0.032 4.607 4.640 -0.003 0.000 0.226 82 D C 0.703 177.189 176.300 0.310 0.000 1.020 82 D CA 0.507 54.689 54.000 0.303 0.000 0.892 82 D CB 0.147 41.131 40.800 0.306 0.000 0.900 82 D HN 0.235 nan 8.370 nan 0.000 0.531 83 V N -1.224 118.789 119.914 0.166 0.000 2.694 83 V HA 0.522 4.640 4.120 -0.003 0.000 0.306 83 V C 0.784 176.969 176.094 0.151 0.000 1.054 83 V CA 0.210 62.596 62.300 0.142 0.000 1.161 83 V CB 0.522 32.377 31.823 0.054 0.000 0.916 83 V HN 0.247 nan 8.190 nan 0.000 0.490 84 G N 2.578 111.472 108.800 0.157 0.000 2.356 84 G HA2 0.410 4.368 3.960 -0.003 0.000 0.288 84 G HA3 0.410 4.368 3.960 -0.003 0.000 0.288 84 G C -1.391 173.531 174.900 0.036 0.000 1.302 84 G CA -0.266 44.862 45.100 0.047 0.000 0.887 84 G HN 1.278 nan 8.290 nan 0.000 0.521 85 V N 0.441 120.301 119.914 -0.090 0.000 2.459 85 V HA 0.621 4.739 4.120 -0.003 0.000 0.295 85 V C -1.078 174.853 176.094 -0.271 0.000 1.029 85 V CA -0.657 61.575 62.300 -0.113 0.000 0.874 85 V CB 1.262 32.983 31.823 -0.170 0.000 0.985 85 V HN 0.586 nan 8.190 nan 0.000 0.438 86 Y N 4.069 124.364 120.300 -0.009 0.000 2.331 86 Y HA 0.654 5.203 4.550 -0.003 0.000 0.338 86 Y C -0.437 175.563 175.900 0.167 0.000 0.992 86 Y CA -0.656 57.569 58.100 0.209 0.000 1.121 86 Y CB 1.249 39.905 38.460 0.328 0.000 1.184 86 Y HN 0.530 nan 8.280 nan 0.000 0.469 87 Y N 1.632 122.242 120.300 0.516 0.000 2.468 87 Y HA 0.594 5.142 4.550 -0.003 0.000 0.342 87 Y C 0.159 176.260 175.900 0.335 0.000 1.021 87 Y CA -1.448 56.902 58.100 0.417 0.000 1.079 87 Y CB 1.362 40.038 38.460 0.360 0.000 1.226 87 Y HN 0.698 nan 8.280 nan 0.000 0.460 88 c N 2.334 121.016 118.600 0.137 0.000 2.399 88 c HA 0.905 5.473 4.570 -0.003 0.000 0.348 88 c C -0.325 173.703 174.090 -0.104 0.000 1.183 88 c CA -1.051 55.021 56.329 -0.427 0.000 2.023 88 c CB 1.055 42.965 42.510 -1.000 0.000 2.361 88 c HN 0.994 nan 8.230 nan 0.000 0.521 89 M N 2.427 121.878 119.600 -0.248 0.000 2.421 89 M HA 0.429 4.908 4.480 -0.003 0.000 0.287 89 M C -1.596 174.454 176.300 -0.417 0.000 1.183 89 M CA -0.191 54.888 55.300 -0.369 0.000 0.916 89 M CB 2.307 34.595 32.600 -0.520 0.000 1.701 89 M HN 1.041 nan 8.290 nan 0.000 0.470 90 Q N 2.769 122.345 119.800 -0.373 0.000 2.257 90 Q HA 0.301 4.639 4.340 -0.003 0.000 0.255 90 Q C -0.965 174.870 176.000 -0.275 0.000 0.920 90 Q CA -0.102 55.520 55.803 -0.300 0.000 0.927 90 Q CB 1.059 29.696 28.738 -0.168 0.000 1.229 90 Q HN 0.819 nan 8.270 nan 0.000 0.433 91 H N 2.923 121.724 119.070 -0.447 0.000 2.481 91 H HA 0.235 4.790 4.556 -0.003 0.000 0.273 91 H C -0.281 174.793 175.328 -0.422 0.000 1.145 91 H CA -0.209 55.472 56.048 -0.612 0.000 0.964 91 H CB 0.729 30.204 29.762 -0.477 0.000 1.722 91 H HN 0.757 nan 8.280 nan 0.000 0.573 92 L N -0.192 120.926 121.223 -0.175 0.000 2.262 92 L HA 0.341 4.679 4.340 -0.003 0.000 0.197 92 L C -0.032 176.786 176.870 -0.088 0.000 1.073 92 L CA 1.101 55.834 54.840 -0.177 0.000 0.800 92 L CB 0.601 42.646 42.059 -0.023 0.000 0.987 92 L HN 0.162 nan 8.230 nan 0.000 0.470 93 E N -1.966 118.248 120.200 0.023 0.000 2.336 93 E HA 0.329 4.678 4.350 -0.003 0.000 0.267 93 E C -1.685 174.898 176.600 -0.028 0.000 0.906 93 E CA -0.864 55.565 56.400 0.049 0.000 0.781 93 E CB 1.587 31.323 29.700 0.060 0.000 1.261 93 E HN -0.051 nan 8.360 nan 0.000 0.436 94 Y N 1.529 121.776 120.300 -0.089 0.000 2.308 94 Y HA 0.260 4.809 4.550 -0.001 0.000 0.329 94 Y C -1.652 174.169 175.900 -0.131 0.000 1.111 94 Y CA -1.949 55.981 58.100 -0.283 0.000 1.179 94 Y CB 0.276 38.529 38.460 -0.346 0.000 1.201 94 Y HN 0.275 nan 8.280 nan 0.000 0.483 95 P HA 0.175 nan 4.420 nan 0.000 0.279 95 P C -0.880 176.377 177.300 -0.072 0.000 1.239 95 P CA -0.234 62.817 63.100 -0.083 0.000 0.789 95 P CB 0.718 32.413 31.700 -0.009 0.000 0.933 96 F N 1.209 121.092 119.950 -0.111 0.000 2.529 96 F HA 0.172 4.698 4.527 -0.002 0.000 0.365 96 F C 1.519 177.231 175.800 -0.146 0.000 1.102 96 F CA 0.078 57.963 58.000 -0.192 0.000 1.271 96 F CB 0.644 39.513 39.000 -0.220 0.000 1.120 96 F HN 0.306 nan 8.300 nan 0.000 0.579 97 T N 0.246 114.788 114.554 -0.019 0.000 2.900 97 T HA 0.647 4.995 4.350 -0.003 0.000 0.295 97 T C -0.931 173.659 174.700 -0.183 0.000 1.044 97 T CA -0.859 61.235 62.100 -0.010 0.000 0.995 97 T CB 1.622 70.515 68.868 0.042 0.000 1.072 97 T HN 0.281 nan 8.240 nan 0.000 0.473 98 F N 0.211 120.162 119.950 0.002 0.000 2.523 98 F HA 0.710 5.235 4.527 -0.003 0.000 0.329 98 F C 1.269 177.107 175.800 0.063 0.000 1.061 98 F CA -0.733 57.270 58.000 0.007 0.000 0.967 98 F CB 1.631 40.598 39.000 -0.056 0.000 1.218 98 F HN 0.985 nan 8.300 nan 0.000 0.480 99 G N -0.306 108.682 108.800 0.312 0.000 2.580 99 G HA2 0.326 4.284 3.960 -0.003 0.000 0.278 99 G HA3 0.326 4.284 3.960 -0.003 0.000 0.278 99 G C 0.570 175.675 174.900 0.341 0.000 1.212 99 G CA -0.198 45.048 45.100 0.244 0.000 0.939 99 G HN 0.729 nan 8.290 nan 0.000 0.513 100 S N -1.052 114.791 115.700 0.237 0.000 2.561 100 S HA 0.374 4.842 4.470 -0.003 0.000 0.225 100 S C 1.269 175.973 174.600 0.174 0.000 0.977 100 S CA 0.561 58.895 58.200 0.223 0.000 0.926 100 S CB -0.589 62.694 63.200 0.138 0.000 0.769 100 S HN 2.349 nan 8.310 nan 0.000 0.533 101 G N -0.235 108.611 108.800 0.076 0.000 2.705 101 G HA2 0.006 3.965 3.960 -0.003 0.000 0.686 101 G HA3 0.006 3.965 3.960 -0.003 0.000 0.686 101 G C -0.658 174.186 174.900 -0.094 0.000 1.285 101 G CA -0.537 44.368 45.100 -0.326 0.000 0.800 101 G HN 0.456 nan 8.290 nan 0.000 0.611 102 T N 2.041 116.582 114.554 -0.022 0.000 2.847 102 T HA 0.485 4.833 4.350 -0.003 0.000 0.291 102 T C 0.272 175.048 174.700 0.127 0.000 0.998 102 T CA -0.586 61.567 62.100 0.089 0.000 0.967 102 T CB 1.489 70.459 68.868 0.170 0.000 0.954 102 T HN 0.722 nan 8.240 nan 0.000 0.441 103 K N 3.477 123.930 120.400 0.087 0.000 2.297 103 K HA 0.368 4.686 4.320 -0.003 0.000 0.286 103 K C -0.452 176.232 176.600 0.140 0.000 1.053 103 K CA -0.746 55.614 56.287 0.121 0.000 0.940 103 K CB 0.447 32.996 32.500 0.082 0.000 1.019 103 K HN 0.330 nan 8.250 nan 0.000 0.475 104 L N 4.841 126.189 121.223 0.208 0.000 2.281 104 L HA 0.192 4.531 4.340 -0.003 0.000 0.285 104 L C -0.805 176.117 176.870 0.087 0.000 1.074 104 L CA 0.527 55.425 54.840 0.096 0.000 0.817 104 L CB 0.783 42.896 42.059 0.090 0.000 1.168 104 L HN 0.641 nan 8.230 nan 0.000 0.434 105 E N 5.997 126.231 120.200 0.056 0.000 2.158 105 E HA 0.362 4.710 4.350 -0.003 0.000 0.271 105 E C -0.863 175.780 176.600 0.073 0.000 0.911 105 E CA -0.866 55.599 56.400 0.108 0.000 0.767 105 E CB 1.974 31.766 29.700 0.152 0.000 1.120 105 E HN 0.403 nan 8.360 nan 0.000 0.405 106 I N 3.135 123.750 120.570 0.075 0.000 2.371 106 I HA 0.132 4.300 4.170 -0.003 0.000 0.290 106 I C 0.474 176.618 176.117 0.044 0.000 1.028 106 I CA -0.282 61.026 61.300 0.013 0.000 1.345 106 I CB 0.448 38.425 38.000 -0.038 0.000 1.407 106 I HN 0.329 nan 8.210 nan 0.000 0.501 107 K N 7.367 127.763 120.400 -0.008 0.000 2.205 107 K HA 0.575 4.893 4.320 -0.003 0.000 0.279 107 K C -0.024 176.426 176.600 -0.250 0.000 1.027 107 K CA -0.534 55.733 56.287 -0.033 0.000 0.932 107 K CB 1.657 34.175 32.500 0.031 0.000 1.032 107 K HN 0.657 nan 8.250 nan 0.000 0.466 108 R N -0.037 120.110 120.500 -0.588 0.000 2.844 108 R HA 0.638 4.976 4.340 -0.003 0.000 0.264 108 R C -1.311 174.728 176.300 -0.435 0.000 1.077 108 R CA -1.090 54.706 56.100 -0.506 0.000 0.953 108 R CB 0.610 30.586 30.300 -0.539 0.000 1.272 108 R HN 0.482 nan 8.270 nan 0.000 0.447 109 A N 0.894 123.583 122.820 -0.218 0.000 2.407 109 A HA 0.272 4.590 4.320 -0.003 0.000 0.248 109 A C -0.629 176.999 177.584 0.074 0.000 1.082 109 A CA -0.373 51.638 52.037 -0.044 0.000 0.785 109 A CB -0.058 18.933 19.000 -0.014 0.000 1.020 109 A HN 0.641 nan 8.150 nan 0.000 0.489 110 D N 0.431 120.952 120.400 0.201 0.000 2.449 110 D HA 0.404 5.042 4.640 -0.003 0.000 0.236 110 D C 0.089 176.549 176.300 0.266 0.000 1.149 110 D CA 1.514 55.709 54.000 0.324 0.000 0.878 110 D CB 0.773 41.710 40.800 0.228 0.000 1.198 110 D HN 0.745 nan 8.370 nan 0.000 0.446 111 A N 1.014 124.046 122.820 0.354 0.000 2.402 111 A HA 0.646 4.965 4.320 -0.003 0.000 0.291 111 A C -0.360 177.384 177.584 0.267 0.000 1.051 111 A CA -0.691 51.502 52.037 0.259 0.000 0.716 111 A CB 1.324 20.459 19.000 0.225 0.000 1.223 111 A HN 0.550 nan 8.150 nan 0.000 0.425 112 A N 4.214 127.145 122.820 0.185 0.000 2.407 112 A HA 0.695 5.013 4.320 -0.003 0.000 0.248 112 A C -2.108 175.524 177.584 0.080 0.000 1.082 112 A CA -1.122 50.990 52.037 0.125 0.000 0.785 112 A CB -0.315 18.748 19.000 0.104 0.000 1.020 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.194 nan 4.420 nan 0.000 0.274 113 P C -0.524 176.823 177.300 0.078 0.000 1.231 113 P CA -0.008 63.143 63.100 0.084 0.000 0.790 113 P CB 0.704 32.362 31.700 -0.070 0.000 0.951 114 T N 1.769 116.395 114.554 0.120 0.000 2.738 114 T HA 0.287 4.635 4.350 -0.003 0.000 0.298 114 T C 0.090 174.857 174.700 0.112 0.000 0.962 114 T CA -0.273 61.884 62.100 0.095 0.000 0.972 114 T CB 0.148 69.073 68.868 0.095 0.000 0.928 114 T HN 0.086 nan 8.240 nan 0.000 0.474 115 V N 3.915 123.871 119.914 0.070 0.000 2.394 115 V HA 0.532 4.650 4.120 -0.003 0.000 0.282 115 V C 0.080 176.205 176.094 0.051 0.000 1.031 115 V CA -0.632 61.705 62.300 0.063 0.000 0.881 115 V CB 1.564 33.384 31.823 -0.005 0.000 0.982 115 V HN 0.908 nan 8.190 nan 0.000 0.451 116 S N 5.458 121.215 115.700 0.096 0.000 2.557 116 S HA 0.666 5.134 4.470 -0.003 0.000 0.291 116 S C -0.580 173.939 174.600 -0.135 0.000 1.116 116 S CA -0.401 57.781 58.200 -0.030 0.000 0.992 116 S CB 1.878 65.152 63.200 0.123 0.000 1.028 116 S HN 0.684 nan 8.310 nan 0.000 0.484 117 I N 2.853 123.232 120.570 -0.318 0.000 2.493 117 I HA 0.652 4.821 4.170 -0.003 0.000 0.298 117 I C -1.836 173.989 176.117 -0.487 0.000 0.998 117 I CA -1.107 60.099 61.300 -0.156 0.000 1.137 117 I CB 0.895 38.953 38.000 0.098 0.000 1.310 117 I HN 0.547 nan 8.210 nan 0.000 0.445 118 F N 6.766 126.740 119.950 0.041 0.000 2.536 118 F HA 0.531 5.056 4.527 -0.003 0.000 0.322 118 F C -2.326 173.353 175.800 -0.201 0.000 1.144 118 F CA -2.201 55.741 58.000 -0.097 0.000 0.924 118 F CB 1.267 40.202 39.000 -0.108 0.000 1.181 118 F HN 0.251 nan 8.300 nan 0.000 0.438 119 P HA 0.198 nan 4.420 nan 0.000 0.272 119 P C -2.540 174.588 177.300 -0.286 0.000 1.240 119 P CA -1.091 61.624 63.100 -0.641 0.000 0.791 119 P CB 0.154 31.242 31.700 -1.020 0.000 0.978 120 P HA 0.005 nan 4.420 nan 0.000 0.266 120 P C -0.172 177.007 177.300 -0.202 0.000 1.195 120 P CA 0.269 63.178 63.100 -0.320 0.000 0.768 120 P CB 0.126 31.499 31.700 -0.545 0.000 0.838 121 S N 0.745 116.357 115.700 -0.147 0.000 2.585 121 S HA 0.091 4.560 4.470 -0.003 0.000 0.273 121 S C 1.478 176.028 174.600 -0.084 0.000 1.339 121 S CA 0.163 58.306 58.200 -0.095 0.000 1.028 121 S CB 0.486 63.639 63.200 -0.078 0.000 0.906 121 S HN 0.493 nan 8.310 nan 0.000 0.528 122 S N 0.801 116.468 115.700 -0.054 0.000 2.383 122 S HA -0.242 4.227 4.470 -0.003 0.000 0.229 122 S C 1.625 176.203 174.600 -0.037 0.000 1.030 122 S CA 1.243 59.421 58.200 -0.036 0.000 1.002 122 S CB -0.849 62.338 63.200 -0.020 0.000 0.829 122 S HN 0.893 nan 8.310 nan 0.000 0.467 123 E N 1.185 121.361 120.200 -0.040 0.000 2.077 123 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 123 E C 2.385 178.958 176.600 -0.046 0.000 0.989 123 E CA 1.205 57.583 56.400 -0.037 0.000 0.800 123 E CB -0.269 29.410 29.700 -0.035 0.000 0.746 123 E HN 0.779 nan 8.360 nan 0.000 0.452 124 Q N 0.261 120.023 119.800 -0.064 0.000 2.084 124 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 124 Q C 2.323 178.279 176.000 -0.072 0.000 0.978 124 Q CA 1.231 56.989 55.803 -0.076 0.000 0.844 124 Q CB -0.041 28.633 28.738 -0.106 0.000 0.898 124 Q HN 0.370 nan 8.270 nan 0.000 0.426 125 L N 0.472 121.650 121.223 -0.075 0.000 2.042 125 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 125 L C 2.737 179.593 176.870 -0.023 0.000 1.076 125 L CA 1.762 56.571 54.840 -0.051 0.000 0.749 125 L CB -0.864 41.176 42.059 -0.031 0.000 0.893 125 L HN 0.458 nan 8.230 nan 0.000 0.432 126 T N -4.845 109.696 114.554 -0.022 0.000 2.929 126 T HA -0.110 4.239 4.350 -0.003 0.000 0.271 126 T C 1.626 176.317 174.700 -0.016 0.000 1.085 126 T CA 1.297 63.389 62.100 -0.013 0.000 1.125 126 T CB -0.249 68.612 68.868 -0.013 0.000 0.874 126 T HN 0.161 nan 8.240 nan 0.000 0.494 127 S N 0.467 116.152 115.700 -0.024 0.000 2.634 127 S HA 0.462 4.930 4.470 -0.003 0.000 0.221 127 S C 1.633 176.219 174.600 -0.024 0.000 0.952 127 S CA 0.128 58.313 58.200 -0.024 0.000 0.930 127 S CB -0.312 62.870 63.200 -0.031 0.000 0.780 127 S HN 0.987 nan 8.310 nan 0.000 0.498 128 G N 1.105 109.893 108.800 -0.020 0.000 2.155 128 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.257 128 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.257 128 G C 0.225 175.109 174.900 -0.027 0.000 0.983 128 G CA -0.067 45.024 45.100 -0.015 0.000 0.676 128 G HN 0.818 nan 8.290 nan 0.000 0.528 129 G N -1.430 107.340 108.800 -0.050 0.000 2.489 129 G HA2 0.865 4.823 3.960 -0.003 0.000 0.327 129 G HA3 0.865 4.823 3.960 -0.003 0.000 0.327 129 G C -0.293 174.529 174.900 -0.130 0.000 1.189 129 G CA -0.181 44.874 45.100 -0.075 0.000 0.962 129 G HN 1.681 nan 8.290 nan 0.000 0.486 130 A N 0.743 123.459 122.820 -0.173 0.000 3.005 130 A HA 0.645 4.964 4.320 -0.003 0.000 0.308 130 A C -0.180 177.208 177.584 -0.326 0.000 1.173 130 A CA -0.411 51.427 52.037 -0.331 0.000 0.796 130 A CB 0.547 19.308 19.000 -0.398 0.000 1.325 130 A HN 0.634 nan 8.150 nan 0.000 0.467 131 S N 0.578 116.110 115.700 -0.280 0.000 2.480 131 S HA 0.554 5.022 4.470 -0.003 0.000 0.286 131 S C 0.033 174.480 174.600 -0.255 0.000 1.180 131 S CA -0.426 57.627 58.200 -0.246 0.000 1.075 131 S CB 1.452 64.543 63.200 -0.180 0.000 0.996 131 S HN 0.559 nan 8.310 nan 0.000 0.487 132 V N 4.282 124.040 119.914 -0.260 0.000 2.370 132 V HA 0.413 4.531 4.120 -0.003 0.000 0.283 132 V C -0.174 175.906 176.094 -0.022 0.000 1.023 132 V CA -0.639 61.594 62.300 -0.110 0.000 0.857 132 V CB 1.354 33.127 31.823 -0.085 0.000 0.985 132 V HN 0.657 nan 8.190 nan 0.000 0.443 133 V N 3.965 123.942 119.914 0.105 0.000 2.483 133 V HA 0.472 4.590 4.120 -0.003 0.000 0.295 133 V C -0.152 176.062 176.094 0.199 0.000 1.035 133 V CA -0.461 61.873 62.300 0.057 0.000 0.896 133 V CB 1.802 33.476 31.823 -0.248 0.000 0.986 133 V HN 0.994 nan 8.190 nan 0.000 0.447 134 c N 6.119 124.794 118.600 0.125 0.000 2.364 134 c HA 0.731 5.299 4.570 -0.003 0.000 0.324 134 c C -0.899 173.176 174.090 -0.025 0.000 1.234 134 c CA -0.670 55.699 56.329 0.067 0.000 1.417 134 c CB -0.068 42.430 42.510 -0.021 0.000 2.101 134 c HN 0.673 nan 8.230 nan 0.000 0.466 135 F N 5.724 125.820 119.950 0.243 0.000 2.420 135 F HA 0.679 5.204 4.527 -0.003 0.000 0.342 135 F C -0.034 175.846 175.800 0.134 0.000 1.113 135 F CA -0.954 57.154 58.000 0.180 0.000 1.059 135 F CB 1.422 40.553 39.000 0.219 0.000 1.128 135 F HN 0.296 nan 8.300 nan 0.000 0.475 136 L N 4.216 125.646 121.223 0.344 0.000 2.384 136 L HA 0.376 4.714 4.340 -0.003 0.000 0.261 136 L C -0.516 176.604 176.870 0.417 0.000 1.024 136 L CA -0.118 54.885 54.840 0.271 0.000 0.899 136 L CB 0.630 42.772 42.059 0.138 0.000 1.243 136 L HN 0.529 nan 8.230 nan 0.000 0.449 137 N N 1.652 120.537 118.700 0.309 0.000 2.466 137 N HA 0.364 5.102 4.740 -0.003 0.000 0.294 137 N C -0.406 175.211 175.510 0.178 0.000 1.129 137 N CA -0.972 52.204 53.050 0.211 0.000 0.931 137 N CB 0.723 39.270 38.487 0.099 0.000 1.193 137 N HN 0.450 nan 8.380 nan 0.000 0.500 138 N N 0.361 119.074 118.700 0.021 0.000 2.686 138 N HA -0.211 4.527 4.740 -0.003 0.000 0.261 138 N C -1.442 174.108 175.510 0.066 0.000 1.001 138 N CA 0.728 53.764 53.050 -0.022 0.000 0.764 138 N CB -1.326 37.167 38.487 0.011 0.000 0.898 138 N HN 0.383 nan 8.380 nan 0.000 0.544 139 F N -1.893 118.116 119.950 0.098 0.000 2.557 139 F HA 0.855 5.381 4.527 -0.003 0.000 0.336 139 F C -0.225 175.743 175.800 0.281 0.000 1.058 139 F CA -1.574 56.464 58.000 0.064 0.000 0.988 139 F CB 1.244 40.111 39.000 -0.221 0.000 1.275 139 F HN 0.029 nan 8.300 nan 0.000 0.488 140 Y N 1.657 122.250 120.300 0.488 0.000 2.474 140 Y HA 0.458 5.006 4.550 -0.003 0.000 0.326 140 Y C -2.975 173.247 175.900 0.538 0.000 1.160 140 Y CA -2.328 56.064 58.100 0.488 0.000 1.056 140 Y CB 2.202 40.834 38.460 0.286 0.000 1.330 140 Y HN 0.551 nan 8.280 nan 0.000 0.447 141 P HA 0.005 nan 4.420 nan 0.000 0.274 141 P C -0.166 177.056 177.300 -0.131 0.000 1.260 141 P CA 0.179 62.807 63.100 -0.787 0.000 0.793 141 P CB 0.777 32.147 31.700 -0.549 0.000 1.048 142 Q N -0.729 118.773 119.800 -0.497 0.000 2.226 142 Q HA -0.081 4.257 4.340 -0.003 0.000 0.204 142 Q C -0.138 175.826 176.000 -0.061 0.000 0.975 142 Q CA 1.126 56.557 55.803 -0.620 0.000 0.866 142 Q CB -0.378 27.571 28.738 -1.315 0.000 0.915 142 Q HN 0.363 nan 8.270 nan 0.000 0.440 143 D N 1.139 121.498 120.400 -0.068 0.000 2.256 143 D HA 0.439 5.077 4.640 -0.003 0.000 0.250 143 D C -0.706 175.621 176.300 0.045 0.000 1.093 143 D CA -0.036 53.944 54.000 -0.034 0.000 0.882 143 D CB 1.754 42.491 40.800 -0.107 0.000 1.185 143 D HN 0.236 nan 8.370 nan 0.000 0.437 144 I N 0.231 120.814 120.570 0.021 0.000 2.918 144 I HA 0.200 4.368 4.170 -0.003 0.000 0.301 144 I C -1.201 174.922 176.117 0.010 0.000 1.312 144 I CA -0.338 60.936 61.300 -0.043 0.000 1.007 144 I CB 2.409 40.179 38.000 -0.385 0.000 1.281 144 I HN 0.148 nan 8.210 nan 0.000 0.440 145 T N 5.134 119.677 114.554 -0.018 0.000 2.829 145 T HA 0.601 4.949 4.350 -0.003 0.000 0.280 145 T C -0.974 173.708 174.700 -0.030 0.000 0.999 145 T CA -0.456 61.648 62.100 0.007 0.000 0.983 145 T CB 1.877 70.741 68.868 -0.006 0.000 0.968 145 T HN 0.247 nan 8.240 nan 0.000 0.446 146 V N 2.396 122.303 119.914 -0.012 0.000 2.540 146 V HA 0.726 4.844 4.120 -0.003 0.000 0.302 146 V C -0.173 175.866 176.094 -0.093 0.000 1.035 146 V CA -0.678 61.563 62.300 -0.099 0.000 0.873 146 V CB 1.925 33.682 31.823 -0.109 0.000 0.992 146 V HN 0.903 nan 8.190 nan 0.000 0.428 147 S N 3.868 119.463 115.700 -0.175 0.000 2.521 147 S HA 0.706 5.175 4.470 -0.003 0.000 0.295 147 S C -1.636 172.850 174.600 -0.189 0.000 1.098 147 S CA -0.495 57.648 58.200 -0.094 0.000 0.999 147 S CB 0.934 64.104 63.200 -0.050 0.000 1.034 147 S HN 0.568 nan 8.310 nan 0.000 0.483 148 W N 3.371 124.668 121.300 -0.004 0.000 2.478 148 W HA 0.552 5.210 4.660 -0.003 0.000 0.318 148 W C 0.095 176.590 176.519 -0.040 0.000 1.062 148 W CA -0.665 56.677 57.345 -0.006 0.000 1.210 148 W CB 1.326 30.797 29.460 0.018 0.000 1.325 148 W HN 0.394 nan 8.180 nan 0.000 0.496 149 K N 4.510 125.018 120.400 0.180 0.000 2.426 149 K HA 0.519 4.837 4.320 -0.003 0.000 0.254 149 K C -0.924 175.628 176.600 -0.080 0.000 0.936 149 K CA -0.788 55.512 56.287 0.020 0.000 0.801 149 K CB 1.944 34.420 32.500 -0.040 0.000 1.139 149 K HN 0.371 nan 8.250 nan 0.000 0.424 150 I N 3.175 123.621 120.570 -0.206 0.000 2.359 150 I HA 0.092 4.260 4.170 -0.003 0.000 0.284 150 I C -0.405 175.429 176.117 -0.472 0.000 1.018 150 I CA -0.355 60.657 61.300 -0.480 0.000 1.173 150 I CB 1.073 38.749 38.000 -0.540 0.000 1.326 150 I HN 0.668 nan 8.210 nan 0.000 0.462 151 D N 5.551 125.706 120.400 -0.409 0.000 2.723 151 D HA -0.192 4.446 4.640 -0.003 0.000 0.236 151 D C 1.164 177.355 176.300 -0.183 0.000 1.138 151 D CA 1.556 55.402 54.000 -0.256 0.000 0.676 151 D CB -0.754 39.921 40.800 -0.209 0.000 1.069 151 D HN 1.127 nan 8.370 nan 0.000 0.430 152 G N -1.106 107.596 108.800 -0.163 0.000 2.363 152 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.238 152 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.238 152 G C 0.529 175.370 174.900 -0.099 0.000 1.062 152 G CA 0.603 45.637 45.100 -0.110 0.000 0.629 152 G HN 1.307 nan 8.290 nan 0.000 0.514 153 A N 0.709 123.453 122.820 -0.127 0.000 2.363 153 A HA 0.629 4.947 4.320 -0.003 0.000 0.270 153 A C 0.393 177.929 177.584 -0.079 0.000 1.121 153 A CA 0.722 52.700 52.037 -0.099 0.000 0.800 153 A CB 0.482 19.412 19.000 -0.117 0.000 1.052 153 A HN 0.722 nan 8.150 nan 0.000 0.493 154 E N 0.708 120.886 120.200 -0.036 0.000 2.383 154 E HA 0.341 4.689 4.350 -0.003 0.000 0.264 154 E C -0.302 176.308 176.600 0.017 0.000 1.050 154 E CA -0.356 56.047 56.400 0.006 0.000 0.896 154 E CB 0.486 30.195 29.700 0.015 0.000 0.982 154 E HN 0.495 nan 8.360 nan 0.000 0.424 155 R N 2.093 122.634 120.500 0.069 0.000 2.476 155 R HA 0.282 4.620 4.340 -0.003 0.000 0.305 155 R C -0.686 175.672 176.300 0.097 0.000 0.965 155 R CA -0.280 55.856 56.100 0.060 0.000 0.867 155 R CB 1.406 31.733 30.300 0.044 0.000 1.176 155 R HN 0.490 nan 8.270 nan 0.000 0.447 156 S N 0.419 116.158 115.700 0.065 0.000 2.527 156 S HA 0.186 4.655 4.470 -0.003 0.000 0.227 156 S C 0.026 174.658 174.600 0.053 0.000 1.059 156 S CA -0.033 58.213 58.200 0.076 0.000 0.919 156 S CB 0.426 63.664 63.200 0.062 0.000 0.805 156 S HN 0.566 nan 8.310 nan 0.000 0.500 157 S N 0.517 116.233 115.700 0.027 0.000 2.584 157 S HA 0.514 4.982 4.470 -0.003 0.000 0.273 157 S C 1.046 175.635 174.600 -0.018 0.000 1.311 157 S CA 0.106 58.313 58.200 0.012 0.000 1.034 157 S CB 1.095 64.301 63.200 0.011 0.000 0.939 157 S HN 0.664 nan 8.310 nan 0.000 0.513 158 G N 0.729 109.514 108.800 -0.025 0.000 2.160 158 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.244 158 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.244 158 G C -0.214 174.621 174.900 -0.107 0.000 1.022 158 G CA -0.088 44.975 45.100 -0.061 0.000 0.741 158 G HN 0.685 nan 8.290 nan 0.000 0.508 159 V N 1.336 121.214 119.914 -0.061 0.000 2.357 159 V HA 0.608 4.727 4.120 -0.003 0.000 0.284 159 V C 0.495 176.589 176.094 -0.001 0.000 1.018 159 V CA -0.682 61.587 62.300 -0.052 0.000 0.841 159 V CB 1.637 33.496 31.823 0.059 0.000 0.991 159 V HN 0.312 nan 8.190 nan 0.000 0.437 160 L N 5.592 126.802 121.223 -0.023 0.000 2.280 160 L HA 0.605 4.943 4.340 -0.003 0.000 0.287 160 L C -0.345 176.493 176.870 -0.054 0.000 1.023 160 L CA -0.427 54.400 54.840 -0.023 0.000 0.819 160 L CB 1.354 43.391 42.059 -0.037 0.000 1.212 160 L HN 0.551 nan 8.230 nan 0.000 0.420 161 N N 1.647 120.277 118.700 -0.117 0.000 2.361 161 N HA 0.529 5.267 4.740 -0.003 0.000 0.302 161 N C -1.015 174.122 175.510 -0.620 0.000 1.074 161 N CA -0.348 52.462 53.050 -0.401 0.000 0.850 161 N CB 2.373 40.558 38.487 -0.504 0.000 1.228 161 N HN 0.457 nan 8.380 nan 0.000 0.491 162 S N 0.904 116.140 115.700 -0.774 0.000 2.546 162 S HA 0.697 5.165 4.470 -0.003 0.000 0.274 162 S C -1.859 172.431 174.600 -0.516 0.000 1.121 162 S CA -0.711 57.215 58.200 -0.456 0.000 0.887 162 S CB 0.852 63.984 63.200 -0.114 0.000 1.094 162 S HN 0.424 nan 8.310 nan 0.000 0.474 163 W N 2.800 124.178 121.300 0.130 0.000 2.883 163 W HA 0.342 5.001 4.660 -0.003 0.000 0.335 163 W C 0.209 176.800 176.519 0.121 0.000 1.083 163 W CA -0.805 56.629 57.345 0.147 0.000 1.233 163 W CB 1.527 31.078 29.460 0.151 0.000 1.412 163 W HN 0.796 nan 8.180 nan 0.000 0.490 164 T N -1.271 113.468 114.554 0.308 0.000 2.849 164 T HA 0.217 4.565 4.350 -0.003 0.000 0.284 164 T C 0.062 174.894 174.700 0.219 0.000 1.004 164 T CA -0.527 61.687 62.100 0.190 0.000 1.021 164 T CB 1.597 70.518 68.868 0.088 0.000 1.013 164 T HN 0.189 nan 8.240 nan 0.000 0.527 165 D N 0.668 121.150 120.400 0.136 0.000 2.354 165 D HA 0.110 4.749 4.640 -0.003 0.000 0.247 165 D C 0.363 176.664 176.300 0.002 0.000 1.138 165 D CA -0.274 53.801 54.000 0.125 0.000 0.958 165 D CB 0.685 41.534 40.800 0.082 0.000 1.144 165 D HN 0.688 nan 8.370 nan 0.000 0.458 166 Q N 0.924 120.666 119.800 -0.097 0.000 2.286 166 Q HA -0.074 4.264 4.340 -0.003 0.000 0.290 166 Q C -0.641 175.199 176.000 -0.267 0.000 1.049 166 Q CA 0.077 55.582 55.803 -0.496 0.000 0.923 166 Q CB 0.472 28.928 28.738 -0.470 0.000 1.183 166 Q HN 0.265 nan 8.270 nan 0.000 0.383 167 D N 1.185 121.408 120.400 -0.295 0.000 2.425 167 D HA -0.040 4.598 4.640 -0.003 0.000 0.247 167 D C 0.797 177.027 176.300 -0.118 0.000 1.147 167 D CA 0.576 54.479 54.000 -0.162 0.000 0.879 167 D CB 0.862 41.571 40.800 -0.150 0.000 1.179 167 D HN 0.585 nan 8.370 nan 0.000 0.456 168 S N 1.303 116.964 115.700 -0.066 0.000 2.515 168 S HA -0.083 4.385 4.470 -0.003 0.000 0.231 168 S C 1.435 176.015 174.600 -0.033 0.000 0.987 168 S CA 0.619 58.799 58.200 -0.034 0.000 0.936 168 S CB 0.186 63.383 63.200 -0.006 0.000 0.766 168 S HN 0.313 nan 8.310 nan 0.000 0.528 169 S N 2.129 117.801 115.700 -0.046 0.000 2.517 169 S HA 0.067 4.535 4.470 -0.003 0.000 0.228 169 S C 1.241 175.809 174.600 -0.054 0.000 1.060 169 S CA 0.594 58.770 58.200 -0.040 0.000 0.937 169 S CB -0.182 62.998 63.200 -0.034 0.000 0.840 169 S HN 0.851 nan 8.310 nan 0.000 0.546 170 D N 0.472 120.831 120.400 -0.069 0.000 2.369 170 D HA 0.238 4.876 4.640 -0.003 0.000 0.211 170 D C 0.205 176.442 176.300 -0.105 0.000 1.077 170 D CA 0.341 54.296 54.000 -0.075 0.000 0.842 170 D CB -0.189 40.576 40.800 -0.058 0.000 0.947 170 D HN 0.071 nan 8.370 nan 0.000 0.509 171 S N -1.015 114.607 115.700 -0.131 0.000 3.476 171 S HA -0.201 4.267 4.470 -0.003 0.000 0.309 171 S C 0.646 175.126 174.600 -0.200 0.000 1.222 171 S CA 1.107 59.203 58.200 -0.174 0.000 0.922 171 S CB -2.728 60.375 63.200 -0.161 0.000 1.023 171 S HN 0.845 nan 8.310 nan 0.000 0.591 172 T N -1.466 112.967 114.554 -0.202 0.000 2.884 172 T HA 0.747 5.095 4.350 -0.003 0.000 0.277 172 T C -0.323 174.103 174.700 -0.457 0.000 0.976 172 T CA -0.591 61.410 62.100 -0.164 0.000 0.956 172 T CB 0.960 69.779 68.868 -0.082 0.000 1.113 172 T HN 0.182 nan 8.240 nan 0.000 0.554 173 Y N -0.896 119.180 120.300 -0.373 0.000 2.524 173 Y HA 0.656 5.204 4.550 -0.003 0.000 0.344 173 Y C 0.347 175.708 175.900 -0.898 0.000 1.012 173 Y CA -0.827 56.938 58.100 -0.558 0.000 1.068 173 Y CB 2.753 40.854 38.460 -0.598 0.000 1.249 173 Y HN 0.785 nan 8.280 nan 0.000 0.468 174 S N 2.699 118.251 115.700 -0.247 0.000 2.595 174 S HA 0.730 5.198 4.470 -0.003 0.000 0.281 174 S C -1.347 173.407 174.600 0.255 0.000 1.117 174 S CA -0.900 57.284 58.200 -0.028 0.000 0.873 174 S CB 2.056 65.256 63.200 0.001 0.000 1.108 174 S HN 0.661 nan 8.310 nan 0.000 0.477 175 M N 2.270 122.091 119.600 0.369 0.000 2.484 175 M HA 0.579 5.057 4.480 -0.003 0.000 0.289 175 M C -1.679 174.725 176.300 0.173 0.000 1.206 175 M CA -0.406 55.019 55.300 0.209 0.000 0.892 175 M CB 2.038 34.802 32.600 0.273 0.000 1.712 175 M HN 0.741 nan 8.290 nan 0.000 0.462 176 S N 1.943 117.658 115.700 0.026 0.000 2.532 176 S HA 0.734 5.202 4.470 -0.003 0.000 0.299 176 S C -1.091 173.483 174.600 -0.043 0.000 1.105 176 S CA -0.632 57.646 58.200 0.130 0.000 1.018 176 S CB 1.875 65.215 63.200 0.234 0.000 1.021 176 S HN 0.687 nan 8.310 nan 0.000 0.483 177 S N 1.983 117.707 115.700 0.040 0.000 2.647 177 S HA 0.700 5.168 4.470 -0.003 0.000 0.300 177 S C -1.056 173.704 174.600 0.267 0.000 1.129 177 S CA -0.391 57.896 58.200 0.145 0.000 1.029 177 S CB 1.187 64.528 63.200 0.236 0.000 1.007 177 S HN 0.819 nan 8.310 nan 0.000 0.484 178 T N 5.010 119.632 114.554 0.114 0.000 2.809 178 T HA 0.416 4.764 4.350 -0.003 0.000 0.284 178 T C -0.923 173.622 174.700 -0.257 0.000 0.992 178 T CA -0.423 61.651 62.100 -0.044 0.000 0.957 178 T CB 1.103 69.919 68.868 -0.086 0.000 0.942 178 T HN 0.533 nan 8.240 nan 0.000 0.439 179 L N 4.994 125.839 121.223 -0.631 0.000 2.261 179 L HA 0.493 4.832 4.340 -0.003 0.000 0.289 179 L C 0.485 177.106 176.870 -0.416 0.000 1.059 179 L CA -0.088 54.282 54.840 -0.784 0.000 0.816 179 L CB 0.505 41.713 42.059 -1.419 0.000 1.191 179 L HN 0.743 nan 8.230 nan 0.000 0.431 180 T N 4.400 118.796 114.554 -0.263 0.000 2.762 180 T HA 0.616 4.964 4.350 -0.003 0.000 0.303 180 T C -0.111 174.516 174.700 -0.123 0.000 0.977 180 T CA -0.555 61.442 62.100 -0.172 0.000 0.961 180 T CB -0.026 68.770 68.868 -0.119 0.000 0.944 180 T HN 0.484 nan 8.240 nan 0.000 0.481 181 L N 2.886 124.043 121.223 -0.111 0.000 2.301 181 L HA 0.697 5.035 4.340 -0.003 0.000 0.264 181 L C 0.971 177.824 176.870 -0.028 0.000 1.016 181 L CA -1.329 53.490 54.840 -0.035 0.000 0.821 181 L CB 2.306 44.386 42.059 0.036 0.000 1.346 181 L HN 0.771 nan 8.230 nan 0.000 0.429 182 T N -3.260 111.304 114.554 0.016 0.000 2.874 182 T HA 0.198 4.546 4.350 -0.003 0.000 0.281 182 T C 0.767 175.498 174.700 0.052 0.000 0.994 182 T CA -0.656 61.453 62.100 0.015 0.000 1.015 182 T CB 1.643 70.525 68.868 0.022 0.000 1.028 182 T HN 0.674 nan 8.240 nan 0.000 0.523 183 K N 0.323 120.748 120.400 0.042 0.000 2.063 183 K HA -0.212 4.107 4.320 -0.003 0.000 0.208 183 K C 1.804 178.482 176.600 0.130 0.000 1.048 183 K CA 2.015 58.358 56.287 0.093 0.000 0.928 183 K CB -0.451 32.082 32.500 0.056 0.000 0.713 183 K HN 0.803 nan 8.250 nan 0.000 0.442 184 D N 0.421 120.866 120.400 0.076 0.000 2.104 184 D HA -0.192 4.446 4.640 -0.003 0.000 0.194 184 D C 1.495 177.835 176.300 0.068 0.000 0.994 184 D CA 1.751 55.784 54.000 0.056 0.000 0.830 184 D CB 0.086 40.905 40.800 0.032 0.000 0.959 184 D HN 0.358 nan 8.370 nan 0.000 0.452 185 E N -1.189 119.068 120.200 0.095 0.000 2.051 185 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 185 E C 2.018 178.746 176.600 0.213 0.000 0.991 185 E CA 0.924 57.400 56.400 0.127 0.000 0.799 185 E CB -0.404 29.378 29.700 0.135 0.000 0.748 185 E HN 0.423 nan 8.360 nan 0.000 0.449 186 Y N 2.142 122.504 120.300 0.104 0.000 2.193 186 Y HA -0.234 4.314 4.550 -0.003 0.000 0.285 186 Y C 1.543 177.552 175.900 0.181 0.000 1.166 186 Y CA 1.718 59.904 58.100 0.143 0.000 1.181 186 Y CB -0.027 38.426 38.460 -0.011 0.000 0.976 186 Y HN 0.000 nan 8.280 nan 0.000 0.520 187 E N -0.537 119.680 120.200 0.029 0.000 2.502 187 E HA -0.034 4.314 4.350 -0.003 0.000 0.194 187 E C 1.713 178.246 176.600 -0.112 0.000 1.062 187 E CA 0.018 56.368 56.400 -0.085 0.000 0.867 187 E CB 0.025 29.720 29.700 -0.009 0.000 0.888 187 E HN 0.478 nan 8.360 nan 0.000 0.510 188 R N 0.052 120.463 120.500 -0.147 0.000 2.310 188 R HA 0.101 4.439 4.340 -0.003 0.000 0.202 188 R C 0.349 176.217 176.300 -0.719 0.000 0.933 188 R CA 0.440 56.311 56.100 -0.382 0.000 1.054 188 R CB 0.308 30.354 30.300 -0.423 0.000 0.985 188 R HN 0.136 nan 8.270 nan 0.000 0.489 189 H N -2.915 116.129 119.070 -0.042 0.000 2.960 189 H HA 0.206 4.760 4.556 -0.003 0.000 0.338 189 H C -0.009 175.259 175.328 -0.100 0.000 1.261 189 H CA -0.647 55.334 56.048 -0.111 0.000 1.136 189 H CB 1.850 31.477 29.762 -0.224 0.000 1.875 189 H HN -0.207 nan 8.280 nan 0.000 0.550 190 S N -0.362 115.331 115.700 -0.011 0.000 2.930 190 S HA 0.046 4.515 4.470 -0.003 0.000 0.253 190 S C 0.373 174.948 174.600 -0.043 0.000 1.083 190 S CA 0.244 58.447 58.200 0.005 0.000 0.836 190 S CB 0.308 63.505 63.200 -0.004 0.000 0.814 190 S HN 0.440 nan 8.310 nan 0.000 0.467 191 S N 1.228 116.792 115.700 -0.227 0.000 2.430 191 S HA 0.589 5.057 4.470 -0.003 0.000 0.289 191 S C -1.697 172.572 174.600 -0.553 0.000 1.143 191 S CA -0.366 57.666 58.200 -0.280 0.000 1.067 191 S CB 0.022 63.106 63.200 -0.194 0.000 0.964 191 S HN 0.400 nan 8.310 nan 0.000 0.485 192 Y N 2.771 122.814 120.300 -0.428 0.000 2.328 192 Y HA 0.423 4.971 4.550 -0.003 0.000 0.336 192 Y C 0.595 176.358 175.900 -0.228 0.000 0.960 192 Y CA -0.648 57.257 58.100 -0.326 0.000 1.134 192 Y CB 2.144 40.318 38.460 -0.476 0.000 1.166 192 Y HN 0.452 nan 8.280 nan 0.000 0.464 193 T N 2.482 117.075 114.554 0.066 0.000 2.861 193 T HA 0.286 4.634 4.350 -0.003 0.000 0.287 193 T C -1.241 173.385 174.700 -0.122 0.000 1.003 193 T CA -0.571 61.523 62.100 -0.011 0.000 0.977 193 T CB 1.204 70.031 68.868 -0.068 0.000 0.996 193 T HN 0.726 nan 8.240 nan 0.000 0.448 194 c N 3.974 122.393 118.600 -0.303 0.000 2.251 194 c HA 0.555 5.123 4.570 -0.003 0.000 0.323 194 c C 0.179 174.039 174.090 -0.384 0.000 1.241 194 c CA -0.522 55.403 56.329 -0.674 0.000 1.601 194 c CB -1.130 41.001 42.510 -0.632 0.000 2.251 194 c HN 0.990 nan 8.230 nan 0.000 0.488 195 E N 4.222 124.203 120.200 -0.364 0.000 2.113 195 E HA 0.640 4.988 4.350 -0.003 0.000 0.273 195 E C -0.676 175.802 176.600 -0.203 0.000 0.924 195 E CA -0.241 56.030 56.400 -0.215 0.000 0.764 195 E CB 1.377 30.986 29.700 -0.151 0.000 1.104 195 E HN 0.870 nan 8.360 nan 0.000 0.406 196 A N 3.755 126.481 122.820 -0.157 0.000 2.303 196 A HA 0.507 4.826 4.320 -0.003 0.000 0.320 196 A C -0.566 176.966 177.584 -0.087 0.000 1.192 196 A CA -0.595 51.361 52.037 -0.136 0.000 0.821 196 A CB 1.581 20.490 19.000 -0.152 0.000 1.188 196 A HN 0.556 nan 8.150 nan 0.000 0.492 197 T N 3.162 117.675 114.554 -0.068 0.000 2.770 197 T HA 0.485 4.833 4.350 -0.003 0.000 0.283 197 T C -0.580 174.121 174.700 0.001 0.000 0.988 197 T CA -0.089 61.991 62.100 -0.034 0.000 0.957 197 T CB 0.250 69.095 68.868 -0.038 0.000 0.930 197 T HN 0.716 nan 8.240 nan 0.000 0.443 198 H N 2.138 121.141 119.070 -0.112 0.000 2.865 198 H HA 0.276 4.831 4.556 -0.003 0.000 0.372 198 H C 0.700 175.988 175.328 -0.067 0.000 1.173 198 H CA -0.934 55.041 56.048 -0.122 0.000 1.147 198 H CB 1.797 31.463 29.762 -0.158 0.000 1.805 198 H HN 0.515 nan 8.280 nan 0.000 0.553 199 K N 0.376 120.439 120.400 -0.562 0.000 2.360 199 K HA -0.105 4.214 4.320 -0.003 0.000 0.201 199 K C 1.270 177.766 176.600 -0.173 0.000 1.046 199 K CA 2.038 58.125 56.287 -0.333 0.000 0.940 199 K CB -0.499 31.786 32.500 -0.358 0.000 0.748 199 K HN 0.496 nan 8.250 nan 0.000 0.465 200 T N -3.061 111.444 114.554 -0.081 0.000 3.160 200 T HA 0.063 4.411 4.350 -0.003 0.000 0.257 200 T C 0.447 175.186 174.700 0.064 0.000 1.147 200 T CA 0.084 62.236 62.100 0.087 0.000 1.064 200 T CB -0.159 68.868 68.868 0.266 0.000 0.949 200 T HN 0.203 nan 8.240 nan 0.000 0.526 201 S N -1.050 114.670 115.700 0.032 0.000 2.535 201 S HA 0.410 4.879 4.470 -0.003 0.000 0.272 201 S C 0.708 175.307 174.600 -0.001 0.000 1.149 201 S CA -0.517 57.696 58.200 0.021 0.000 0.888 201 S CB 1.500 64.718 63.200 0.031 0.000 1.110 201 S HN 0.137 nan 8.310 nan 0.000 0.463 202 T N 2.292 116.843 114.554 -0.005 0.000 2.857 202 T HA 0.046 4.394 4.350 -0.003 0.000 0.266 202 T C 0.969 175.661 174.700 -0.013 0.000 1.048 202 T CA 1.341 63.434 62.100 -0.012 0.000 1.139 202 T CB -0.320 68.542 68.868 -0.010 0.000 0.874 202 T HN 0.840 nan 8.240 nan 0.000 0.455 203 S N 2.067 117.762 115.700 -0.010 0.000 2.525 203 S HA 0.498 4.966 4.470 -0.003 0.000 0.278 203 S C -3.004 171.587 174.600 -0.016 0.000 1.234 203 S CA -1.726 56.465 58.200 -0.014 0.000 1.058 203 S CB 1.222 64.415 63.200 -0.011 0.000 0.983 203 S HN -0.041 nan 8.310 nan 0.000 0.495 204 P HA 0.250 nan 4.420 nan 0.000 0.271 204 P C -0.654 176.624 177.300 -0.037 0.000 1.218 204 P CA -0.322 62.757 63.100 -0.036 0.000 0.780 204 P CB 0.293 31.964 31.700 -0.048 0.000 0.901 205 I N 2.137 122.681 120.570 -0.043 0.000 2.379 205 I HA 0.106 4.274 4.170 -0.003 0.000 0.290 205 I C 0.373 176.451 176.117 -0.064 0.000 1.063 205 I CA 0.354 61.628 61.300 -0.042 0.000 1.351 205 I CB 0.318 38.293 38.000 -0.040 0.000 1.410 205 I HN 0.195 nan 8.210 nan 0.000 0.505 206 T N 6.693 121.215 114.554 -0.054 0.000 2.771 206 T HA 0.413 4.761 4.350 -0.003 0.000 0.281 206 T C -0.202 174.466 174.700 -0.053 0.000 0.982 206 T CA -0.829 61.232 62.100 -0.065 0.000 0.978 206 T CB 1.083 69.919 68.868 -0.054 0.000 0.930 206 T HN 0.309 nan 8.240 nan 0.000 0.447 207 K N 2.519 122.879 120.400 -0.067 0.000 2.443 207 K HA 0.735 5.054 4.320 -0.003 0.000 0.252 207 K C -0.569 176.024 176.600 -0.011 0.000 0.933 207 K CA -0.672 55.594 56.287 -0.035 0.000 0.792 207 K CB 2.168 34.640 32.500 -0.048 0.000 1.185 207 K HN 0.842 nan 8.250 nan 0.000 0.425 208 S N 1.014 116.739 115.700 0.042 0.000 2.672 208 S HA 0.844 5.312 4.470 -0.003 0.000 0.271 208 S C -1.072 173.637 174.600 0.182 0.000 1.171 208 S CA -0.926 57.309 58.200 0.058 0.000 0.817 208 S CB 1.436 64.618 63.200 -0.031 0.000 1.150 208 S HN 0.522 nan 8.310 nan 0.000 0.478 209 F N -1.297 118.719 119.950 0.111 0.000 2.741 209 F HA 0.719 5.245 4.527 -0.003 0.000 0.311 209 F C -1.949 173.945 175.800 0.157 0.000 1.149 209 F CA -0.998 57.066 58.000 0.107 0.000 0.930 209 F CB 0.823 39.883 39.000 0.100 0.000 1.312 209 F HN 0.557 nan 8.300 nan 0.000 0.450 210 N N 1.798 120.707 118.700 0.349 0.000 2.372 210 N HA 0.318 5.056 4.740 -0.003 0.000 0.291 210 N C 0.491 176.244 175.510 0.405 0.000 1.024 210 N CA -0.693 52.495 53.050 0.229 0.000 0.873 210 N CB 2.575 41.136 38.487 0.123 0.000 1.206 210 N HN 0.901 nan 8.380 nan 0.000 0.486 211 R N 2.074 122.778 120.500 0.340 0.000 2.081 211 R HA -0.061 4.277 4.340 -0.003 0.000 0.235 211 R C 1.199 177.590 176.300 0.151 0.000 1.131 211 R CA 1.445 57.708 56.100 0.271 0.000 0.960 211 R CB -0.371 29.895 30.300 -0.056 0.000 0.856 211 R HN 0.623 nan 8.270 nan 0.000 0.436 212 G N 0.596 109.455 108.800 0.098 0.000 3.352 212 G HA2 0.015 3.973 3.960 -0.003 0.000 0.236 212 G HA3 0.015 3.973 3.960 -0.003 0.000 0.236 212 G C -0.651 174.296 174.900 0.078 0.000 1.324 212 G CA 0.071 45.210 45.100 0.064 0.000 1.404 212 G HN 0.431 nan 8.290 nan 0.000 0.542 213 E N 0.000 120.266 120.200 0.109 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 29.766 29.700 0.110 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440