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 1zgl_1_Q DATA FIRST_RESID 0 DATA SEQUENCE GDSVTQMEGP VTLSEEAFLT INcTYTATGY PSLFWYVQYP GEGLQLLLKA DATA SEQUENCE TKADDKGSNK XGFEATYRKE TTSFHLEKGS VQVSDSAVYF cALSGXXXGD DATA SEQUENCE SSYKLIFGSG TRLLVRPXXX NPDPXVYXLR DSXXXXXSVc LFTDFDSQTN DATA SEQUENCE VSQSXXXDVY ITDKTVLDMR SMDFKSNSAV AWSNKSDFAc ANAFNNSIIP DATA SEQUENCE EDTF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.868 174.900 -0.053 0.000 0.946 0 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 1 D N -0.795 119.586 120.400 -0.032 0.000 3.094 1 D HA 0.104 4.744 4.640 -0.001 0.000 0.238 1 D C -0.268 176.038 176.300 0.011 0.000 1.017 1 D CA 2.192 56.188 54.000 -0.006 0.000 0.908 1 D CB -1.327 39.472 40.800 -0.002 0.000 0.981 1 D HN 2.010 nan 8.370 nan 0.000 0.423 2 S N -0.940 114.769 115.700 0.015 0.000 2.813 2 S HA 0.005 4.475 4.470 -0.001 0.000 0.857 2 S C -1.213 173.418 174.600 0.052 0.000 0.865 2 S CA 0.058 58.280 58.200 0.035 0.000 1.493 2 S CB -0.377 62.848 63.200 0.041 0.000 1.073 2 S HN 1.450 nan 8.310 nan 0.000 0.228 3 V N 5.323 125.269 119.914 0.054 0.000 3.012 3 V HA 0.972 5.091 4.120 -0.001 0.000 0.307 3 V C -0.478 175.657 176.094 0.068 0.000 1.166 3 V CA 0.683 63.023 62.300 0.066 0.000 0.974 3 V CB 2.428 34.263 31.823 0.020 0.000 1.040 3 V HN 1.889 nan 8.190 nan 0.000 0.428 4 T N 3.169 117.765 114.554 0.070 0.000 3.172 4 T HA 0.669 5.018 4.350 -0.001 0.000 0.320 4 T C -0.896 173.851 174.700 0.078 0.000 1.085 4 T CA -0.655 61.488 62.100 0.071 0.000 1.052 4 T CB 1.541 70.446 68.868 0.061 0.000 1.107 4 T HN 1.122 nan 8.240 nan 0.000 0.458 5 Q N 3.103 122.961 119.800 0.096 0.000 2.572 5 Q HA 0.654 4.994 4.340 -0.001 0.000 0.284 5 Q C -0.386 175.691 176.000 0.128 0.000 1.091 5 Q CA -1.414 54.471 55.803 0.137 0.000 0.840 5 Q CB 1.787 30.645 28.738 0.200 0.000 1.433 5 Q HN 0.721 nan 8.270 nan 0.000 0.471 6 M N 2.252 121.941 119.600 0.149 0.000 2.303 6 M HA 0.015 4.494 4.480 -0.001 0.000 0.350 6 M C -0.192 176.158 176.300 0.084 0.000 1.518 6 M CA 0.449 55.814 55.300 0.109 0.000 1.070 6 M CB 0.365 33.026 32.600 0.102 0.000 1.910 6 M HN 0.722 nan 8.290 nan 0.000 0.458 7 E N 4.245 124.484 120.200 0.065 0.000 2.504 7 E HA 0.796 5.145 4.350 -0.001 0.000 0.253 7 E C 0.011 176.634 176.600 0.039 0.000 1.151 7 E CA -0.521 55.908 56.400 0.049 0.000 0.972 7 E CB 0.816 30.544 29.700 0.046 0.000 1.247 7 E HN 0.875 nan 8.360 nan 0.000 0.519 8 G N 0.896 109.715 108.800 0.031 0.000 2.778 8 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 8 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 8 G C -2.138 172.776 174.900 0.023 0.000 1.309 8 G CA -0.355 44.761 45.100 0.026 0.000 0.904 8 G HN 0.598 nan 8.290 nan 0.000 0.593 9 P HA 0.521 nan 4.420 nan 0.000 0.317 9 P C 1.039 178.348 177.300 0.015 0.000 1.316 9 P CA 1.293 64.405 63.100 0.020 0.000 0.744 9 P CB 0.392 32.104 31.700 0.020 0.000 1.521 10 V N -6.551 113.369 119.914 0.011 0.000 6.587 10 V HA 0.847 4.967 4.120 -0.001 0.000 0.139 10 V C -0.142 175.954 176.094 0.003 0.000 1.337 10 V CA 0.404 62.704 62.300 -0.000 0.000 1.043 10 V CB -0.329 31.475 31.823 -0.033 0.000 2.178 10 V HN 0.948 nan 8.190 nan 0.000 0.334 11 T N -0.783 113.767 114.554 -0.007 0.000 3.182 11 T HA 0.625 4.975 4.350 -0.001 0.000 0.422 11 T C -1.012 173.681 174.700 -0.010 0.000 1.154 11 T CA 0.387 62.486 62.100 -0.002 0.000 1.018 11 T CB -1.548 67.322 68.868 0.004 0.000 1.458 11 T HN 2.461 nan 8.240 nan 0.000 0.423 12 L N 0.735 121.948 121.223 -0.017 0.000 2.493 12 L HA 1.088 5.427 4.340 -0.001 0.000 0.265 12 L C 0.558 177.421 176.870 -0.013 0.000 0.954 12 L CA -0.254 54.572 54.840 -0.022 0.000 0.844 12 L CB 0.871 42.878 42.059 -0.086 0.000 1.302 12 L HN 2.352 nan 8.230 nan 0.000 0.405 13 S N 0.882 116.583 115.700 0.002 0.000 2.455 13 S HA 0.441 4.911 4.470 -0.001 0.000 0.278 13 S C 0.538 175.133 174.600 -0.008 0.000 1.216 13 S CA 0.317 58.516 58.200 -0.001 0.000 1.055 13 S CB -0.090 63.113 63.200 0.006 0.000 0.939 13 S HN 1.286 nan 8.310 nan 0.000 0.494 14 E N 2.611 122.803 120.200 -0.013 0.000 2.875 14 E HA -0.126 4.224 4.350 -0.001 0.000 0.268 14 E C -0.580 176.009 176.600 -0.017 0.000 0.799 14 E CA 0.760 57.150 56.400 -0.017 0.000 1.007 14 E CB -0.549 29.141 29.700 -0.016 0.000 0.779 14 E HN 0.594 nan 8.360 nan 0.000 0.463 15 E N 0.363 120.546 120.200 -0.027 0.000 7.495 15 E HA -0.034 4.315 4.350 -0.001 0.000 0.197 15 E C -1.688 174.907 176.600 -0.008 0.000 0.893 15 E CA 0.631 57.015 56.400 -0.027 0.000 1.687 15 E CB -1.114 28.576 29.700 -0.017 0.000 0.894 15 E HN 0.508 nan 8.360 nan 0.000 0.264 16 A N 2.855 125.669 122.820 -0.011 0.000 5.519 16 A HA 0.746 5.065 4.320 -0.001 0.000 0.158 16 A C -0.180 177.463 177.584 0.099 0.000 0.860 16 A CA 0.069 52.153 52.037 0.077 0.000 1.134 16 A CB -0.300 18.777 19.000 0.127 0.000 2.248 16 A HN 0.682 nan 8.150 nan 0.000 1.056 17 F N -1.080 118.795 119.950 -0.126 0.000 2.532 17 F HA 0.634 5.161 4.527 -0.000 0.000 0.278 17 F C 0.951 176.625 175.800 -0.210 0.000 0.975 17 F CA 0.445 58.353 58.000 -0.154 0.000 1.292 17 F CB -0.444 38.483 39.000 -0.121 0.000 1.112 17 F HN 1.873 nan 8.300 nan 0.000 0.703 18 L N 1.343 121.657 121.223 -1.515 0.000 3.092 18 L HA 0.238 4.578 4.340 -0.001 0.000 0.617 18 L C -0.228 176.151 176.870 -0.818 0.000 1.006 18 L CA 1.181 55.347 54.840 -1.122 0.000 1.302 18 L CB -2.818 38.817 42.059 -0.707 0.000 1.573 18 L HN 1.458 nan 8.230 nan 0.000 0.771 19 T N 1.679 115.807 114.554 -0.710 0.000 3.141 19 T HA 0.968 5.318 4.350 -0.001 0.000 0.377 19 T C 0.225 174.860 174.700 -0.109 0.000 1.258 19 T CA 0.417 62.409 62.100 -0.179 0.000 1.263 19 T CB 0.338 69.350 68.868 0.240 0.000 1.066 19 T HN 2.636 nan 8.240 nan 0.000 0.546 20 I N 2.062 122.517 120.570 -0.192 0.000 2.365 20 I HA 0.633 4.803 4.170 -0.001 0.000 0.291 20 I C 0.217 176.380 176.117 0.077 0.000 1.004 20 I CA -1.248 59.999 61.300 -0.088 0.000 1.311 20 I CB -0.022 37.851 38.000 -0.211 0.000 1.401 20 I HN 0.792 nan 8.210 nan 0.000 0.491 21 N N 3.008 121.830 118.700 0.204 0.000 2.364 21 N HA 0.702 5.441 4.740 -0.001 0.000 0.264 21 N C -0.734 174.865 175.510 0.148 0.000 1.263 21 N CA -0.173 53.042 53.050 0.276 0.000 0.959 21 N CB 1.476 40.158 38.487 0.325 0.000 1.204 21 N HN 0.898 nan 8.380 nan 0.000 0.550 22 c N 1.082 119.602 118.600 -0.133 0.000 3.158 22 c HA 0.247 4.817 4.570 -0.001 0.000 0.428 22 c C -0.480 173.541 174.090 -0.114 0.000 0.985 22 c CA -0.493 55.833 56.329 -0.004 0.000 1.240 22 c CB -0.233 42.386 42.510 0.182 0.000 1.615 22 c HN 0.892 nan 8.230 nan 0.000 0.570 23 T N 2.717 117.254 114.554 -0.028 0.000 2.910 23 T HA 0.961 5.311 4.350 -0.001 0.000 0.287 23 T C -0.554 174.127 174.700 -0.032 0.000 1.050 23 T CA -0.005 62.025 62.100 -0.116 0.000 1.011 23 T CB 2.019 70.843 68.868 -0.074 0.000 1.195 23 T HN 1.536 nan 8.240 nan 0.000 0.540 24 Y N -1.847 118.430 120.300 -0.039 0.000 3.050 24 Y HA 0.789 5.338 4.550 -0.001 0.000 0.281 24 Y C -1.049 174.823 175.900 -0.048 0.000 1.866 24 Y CA -1.290 56.774 58.100 -0.060 0.000 1.068 24 Y CB 0.738 39.127 38.460 -0.120 0.000 2.212 24 Y HN 0.653 nan 8.280 nan 0.000 0.410 25 T N 1.105 115.916 114.554 0.429 0.000 3.566 25 T HA 0.662 5.012 4.350 -0.001 0.000 0.330 25 T C -0.301 174.498 174.700 0.165 0.000 0.877 25 T CA -0.103 62.138 62.100 0.236 0.000 1.030 25 T CB 0.988 69.914 68.868 0.097 0.000 1.033 25 T HN 1.007 nan 8.240 nan 0.000 0.463 26 A N 2.125 125.059 122.820 0.191 0.000 3.770 26 A HA 0.928 5.247 4.320 -0.001 0.000 0.186 26 A C 1.204 178.797 177.584 0.014 0.000 1.796 26 A CA 0.541 52.581 52.037 0.005 0.000 1.822 26 A CB 0.041 19.031 19.000 -0.016 0.000 1.392 26 A HN 0.722 nan 8.150 nan 0.000 0.461 27 T N -3.858 110.703 114.554 0.012 0.000 4.237 27 T HA 0.104 4.453 4.350 -0.001 0.000 0.277 27 T C 0.626 175.340 174.700 0.024 0.000 1.475 27 T CA 0.740 62.849 62.100 0.014 0.000 1.811 27 T CB -1.350 67.523 68.868 0.009 0.000 0.964 27 T HN 1.302 nan 8.240 nan 0.000 0.835 28 G N -0.319 108.503 108.800 0.036 0.000 3.364 28 G HA2 0.529 4.489 3.960 -0.001 0.000 0.191 28 G HA3 0.529 4.489 3.960 -0.001 0.000 0.191 28 G C -1.207 173.738 174.900 0.075 0.000 1.352 28 G CA -0.231 44.963 45.100 0.157 0.000 0.758 28 G HN 0.202 nan 8.290 nan 0.000 0.730 29 Y N 2.185 122.480 120.300 -0.008 0.000 2.764 29 Y HA 0.399 4.949 4.550 -0.001 0.000 0.350 29 Y C -2.034 173.869 175.900 0.005 0.000 0.982 29 Y CA -2.622 55.481 58.100 0.005 0.000 1.431 29 Y CB -0.255 38.193 38.460 -0.019 0.000 1.326 29 Y HN 0.115 nan 8.280 nan 0.000 0.550 30 P HA 0.024 nan 4.420 nan 0.000 0.271 30 P C 0.005 177.241 177.300 -0.107 0.000 1.228 30 P CA 0.454 63.503 63.100 -0.086 0.000 0.797 30 P CB 0.802 32.347 31.700 -0.257 0.000 0.914 31 S N -0.200 115.331 115.700 -0.283 0.000 2.638 31 S HA 0.730 5.200 4.470 -0.001 0.000 0.302 31 S C -0.595 173.364 174.600 -1.067 0.000 1.096 31 S CA -0.533 57.369 58.200 -0.497 0.000 0.953 31 S CB 0.741 63.734 63.200 -0.345 0.000 1.107 31 S HN 0.195 nan 8.310 nan 0.000 0.503 32 L N 1.439 121.740 121.223 -1.536 0.000 2.393 32 L HA 0.767 5.106 4.340 -0.001 0.000 0.260 32 L C -1.568 174.318 176.870 -1.640 0.000 1.002 32 L CA -0.593 53.239 54.840 -1.679 0.000 0.818 32 L CB 1.425 42.278 42.059 -2.009 0.000 1.369 32 L HN 0.589 nan 8.230 nan 0.000 0.412 33 F N -1.162 118.581 119.950 -0.344 0.000 2.662 33 F HA 0.519 5.045 4.527 -0.000 0.000 0.312 33 F C -1.367 174.311 175.800 -0.202 0.000 1.113 33 F CA -1.110 56.780 58.000 -0.182 0.000 0.951 33 F CB 1.402 40.037 39.000 -0.608 0.000 1.344 33 F HN 0.253 nan 8.300 nan 0.000 0.462 34 W N 1.523 122.887 121.300 0.107 0.000 2.463 34 W HA 0.589 5.249 4.660 -0.001 0.000 0.316 34 W C -1.602 174.949 176.519 0.053 0.000 1.004 34 W CA -0.449 56.952 57.345 0.093 0.000 1.309 34 W CB 1.258 30.735 29.460 0.028 0.000 1.288 34 W HN 0.261 nan 8.180 nan 0.000 0.423 35 Y N 2.701 123.254 120.300 0.421 0.000 2.342 35 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 35 Y C -0.048 175.985 175.900 0.222 0.000 1.067 35 Y CA -1.428 56.839 58.100 0.278 0.000 1.128 35 Y CB 1.625 40.242 38.460 0.260 0.000 1.200 35 Y HN 0.043 nan 8.280 nan 0.000 0.464 36 V N 5.121 125.117 119.914 0.137 0.000 2.326 36 V HA 0.349 4.469 4.120 -0.001 0.000 0.281 36 V C -0.730 175.084 176.094 -0.465 0.000 1.015 36 V CA -0.556 61.555 62.300 -0.314 0.000 0.823 36 V CB 1.237 32.672 31.823 -0.646 0.000 1.009 36 V HN 0.874 nan 8.190 nan 0.000 0.436 37 Q N 6.135 125.755 119.800 -0.300 0.000 2.490 37 Q HA 0.313 4.653 4.340 -0.001 0.000 0.226 37 Q C -0.818 175.036 176.000 -0.243 0.000 1.132 37 Q CA -0.450 55.230 55.803 -0.205 0.000 0.928 37 Q CB 0.336 29.082 28.738 0.014 0.000 1.299 37 Q HN 0.792 nan 8.270 nan 0.000 0.528 38 Y N 3.111 123.366 120.300 -0.076 0.000 2.190 38 Y HA 0.020 4.570 4.550 -0.001 0.000 0.405 38 Y C -1.685 174.196 175.900 -0.032 0.000 1.262 38 Y CA -1.258 56.804 58.100 -0.063 0.000 1.867 38 Y CB -0.464 37.972 38.460 -0.040 0.000 1.579 38 Y HN 0.566 nan 8.280 nan 0.000 0.726 39 P HA 0.208 nan 4.420 nan 0.000 0.281 39 P C -0.480 176.864 177.300 0.074 0.000 1.286 39 P CA 0.471 63.630 63.100 0.098 0.000 0.772 39 P CB 0.411 32.158 31.700 0.078 0.000 0.862 40 G N 2.553 111.384 108.800 0.051 0.000 2.374 40 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.289 40 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.289 40 G C -0.323 174.597 174.900 0.033 0.000 1.004 40 G CA -0.129 44.991 45.100 0.033 0.000 1.292 40 G HN 0.531 nan 8.290 nan 0.000 0.502 41 E N -1.335 118.882 120.200 0.028 0.000 2.439 41 E HA 0.565 4.914 4.350 -0.001 0.000 0.279 41 E C 0.890 177.480 176.600 -0.017 0.000 1.077 41 E CA -0.638 55.775 56.400 0.021 0.000 0.849 41 E CB 0.647 30.390 29.700 0.071 0.000 1.408 41 E HN 0.570 nan 8.360 nan 0.000 0.457 42 G N 0.242 109.018 108.800 -0.040 0.000 2.514 42 G HA2 0.405 4.365 3.960 -0.001 0.000 0.245 42 G HA3 0.405 4.365 3.960 -0.001 0.000 0.245 42 G C -0.363 174.462 174.900 -0.126 0.000 1.488 42 G CA -0.540 44.502 45.100 -0.097 0.000 1.063 42 G HN 0.235 nan 8.290 nan 0.000 0.557 43 L N 0.975 122.077 121.223 -0.202 0.000 2.255 43 L HA 0.308 4.647 4.340 -0.001 0.000 0.289 43 L C 0.372 177.132 176.870 -0.184 0.000 1.046 43 L CA -0.252 54.447 54.840 -0.234 0.000 0.816 43 L CB 0.951 42.742 42.059 -0.448 0.000 1.197 43 L HN 0.479 nan 8.230 nan 0.000 0.427 44 Q N 2.573 122.333 119.800 -0.065 0.000 2.256 44 Q HA 0.415 4.754 4.340 -0.001 0.000 0.232 44 Q C -0.627 175.531 176.000 0.264 0.000 0.965 44 Q CA -0.685 55.141 55.803 0.037 0.000 0.908 44 Q CB 2.487 31.242 28.738 0.029 0.000 1.209 44 Q HN 0.465 nan 8.270 nan 0.000 0.489 45 L N 3.069 124.485 121.223 0.322 0.000 2.264 45 L HA 0.111 4.451 4.340 -0.001 0.000 0.289 45 L C -0.194 176.819 176.870 0.240 0.000 1.044 45 L CA 0.094 55.221 54.840 0.479 0.000 0.807 45 L CB 1.173 43.474 42.059 0.403 0.000 1.192 45 L HN 0.723 nan 8.230 nan 0.000 0.425 46 L N 6.390 127.735 121.223 0.202 0.000 2.433 46 L HA 0.392 4.732 4.340 -0.001 0.000 0.200 46 L C -0.297 176.647 176.870 0.124 0.000 1.059 46 L CA 1.053 55.956 54.840 0.106 0.000 0.835 46 L CB 0.398 42.489 42.059 0.054 0.000 1.076 46 L HN 0.517 nan 8.230 nan 0.000 0.481 47 L N 0.546 121.881 121.223 0.187 0.000 2.470 47 L HA 0.616 4.955 4.340 -0.001 0.000 0.268 47 L C -0.380 176.645 176.870 0.257 0.000 0.964 47 L CA -0.516 54.452 54.840 0.213 0.000 0.839 47 L CB 1.430 43.621 42.059 0.220 0.000 1.276 47 L HN -0.123 nan 8.230 nan 0.000 0.403 48 K N 1.825 122.355 120.400 0.216 0.000 2.123 48 K HA 0.992 5.312 4.320 -0.001 0.000 0.248 48 K C -0.483 176.195 176.600 0.129 0.000 0.969 48 K CA -0.090 56.291 56.287 0.156 0.000 0.882 48 K CB 2.146 34.746 32.500 0.168 0.000 1.080 48 K HN 0.912 nan 8.250 nan 0.000 0.441 49 A N 0.702 123.481 122.820 -0.069 0.000 2.528 49 A HA 0.503 4.823 4.320 -0.001 0.000 0.306 49 A C 0.198 177.707 177.584 -0.125 0.000 1.042 49 A CA 0.364 52.403 52.037 0.003 0.000 0.950 49 A CB 0.411 19.531 19.000 0.199 0.000 1.374 49 A HN 1.425 nan 8.150 nan 0.000 0.387 50 T N -1.456 113.108 114.554 0.017 0.000 3.044 50 T HA 0.333 4.683 4.350 -0.001 0.000 0.260 50 T C 0.885 175.636 174.700 0.084 0.000 1.019 50 T CA 0.772 62.895 62.100 0.039 0.000 0.921 50 T CB -0.028 68.841 68.868 0.002 0.000 1.053 50 T HN 0.624 nan 8.240 nan 0.000 0.533 51 K N 0.584 120.895 120.400 -0.147 0.000 2.763 51 K HA 0.684 5.004 4.320 -0.001 0.000 0.207 51 K C 0.942 176.868 176.600 -1.123 0.000 1.532 51 K CA 0.366 56.351 56.287 -0.503 0.000 1.059 51 K CB 0.714 33.098 32.500 -0.195 0.000 1.854 51 K HN 0.102 nan 8.250 nan 0.000 0.497 52 A N 1.490 123.926 122.820 -0.640 0.000 2.353 52 A HA 0.139 4.459 4.320 -0.001 0.000 0.211 52 A C -1.085 176.447 177.584 -0.086 0.000 2.295 52 A CA -0.406 51.381 52.037 -0.416 0.000 1.379 52 A CB -0.281 18.548 19.000 -0.285 0.000 0.809 52 A HN 0.197 nan 8.150 nan 0.000 0.491 53 D N 0.706 121.083 120.400 -0.037 0.000 2.273 53 D HA 0.403 5.043 4.640 -0.001 0.000 0.247 53 D C 1.395 177.778 176.300 0.137 0.000 1.313 53 D CA 0.691 54.724 54.000 0.054 0.000 0.974 53 D CB 0.092 40.930 40.800 0.063 0.000 1.157 53 D HN 0.381 nan 8.370 nan 0.000 0.533 54 D N -1.000 119.474 120.400 0.124 0.000 1.509 54 D HA 0.376 5.015 4.640 -0.001 0.000 0.326 54 D C 0.991 177.406 176.300 0.193 0.000 1.143 54 D CA 2.195 56.275 54.000 0.134 0.000 0.938 54 D CB -0.558 40.300 40.800 0.096 0.000 1.641 54 D HN 0.622 nan 8.370 nan 0.000 0.550 55 K N -1.409 119.087 120.400 0.159 0.000 3.416 55 K HA 0.555 4.875 4.320 -0.001 0.000 0.112 55 K C 1.022 177.693 176.600 0.118 0.000 1.126 55 K CA 1.183 57.571 56.287 0.168 0.000 0.845 55 K CB -1.265 31.302 32.500 0.111 0.000 0.893 55 K HN 2.105 nan 8.250 nan 0.000 0.355 56 G N 1.101 109.967 108.800 0.110 0.000 3.624 56 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.568 56 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.568 56 G C 1.030 175.986 174.900 0.092 0.000 1.071 56 G CA 0.329 45.485 45.100 0.093 0.000 1.123 56 G HN 1.216 nan 8.290 nan 0.000 0.457 57 S N 0.781 116.532 115.700 0.084 0.000 2.182 57 S HA 0.064 4.534 4.470 -0.001 0.000 0.193 57 S C 1.036 175.704 174.600 0.114 0.000 1.427 57 S CA 1.273 59.529 58.200 0.093 0.000 2.227 57 S CB -0.346 62.901 63.200 0.078 0.000 0.324 57 S HN 1.997 nan 8.310 nan 0.000 0.355 58 N N 0.331 119.097 118.700 0.110 0.000 3.996 58 N HA 0.041 4.781 4.740 -0.001 0.000 0.296 58 N C -0.687 174.914 175.510 0.151 0.000 2.150 58 N CA 1.414 54.529 53.050 0.108 0.000 2.698 58 N CB -1.709 36.831 38.487 0.088 0.000 0.443 58 N HN 1.075 nan 8.380 nan 0.000 0.615 62 F N 1.179 121.106 119.950 -0.040 0.000 2.456 62 F HA 0.575 5.102 4.527 -0.000 0.000 0.306 62 F C 1.036 176.781 175.800 -0.091 0.000 1.278 62 F CA 0.146 58.083 58.000 -0.106 0.000 1.264 62 F CB 0.532 39.442 39.000 -0.149 0.000 1.253 62 F HN -0.071 nan 8.300 nan 0.000 0.554 63 E N -0.411 119.820 120.200 0.051 0.000 2.388 63 E HA 0.619 4.968 4.350 -0.001 0.000 0.280 63 E C -1.718 174.818 176.600 -0.106 0.000 1.019 63 E CA -0.994 55.403 56.400 -0.006 0.000 0.806 63 E CB 2.221 31.918 29.700 -0.006 0.000 1.246 63 E HN 0.564 nan 8.360 nan 0.000 0.443 64 A N 1.734 124.489 122.820 -0.108 0.000 2.562 64 A HA 0.361 4.681 4.320 -0.001 0.000 0.297 64 A C -0.665 176.915 177.584 -0.006 0.000 1.100 64 A CA -0.643 51.252 52.037 -0.236 0.000 0.914 64 A CB 0.945 19.526 19.000 -0.698 0.000 1.490 64 A HN 0.345 nan 8.150 nan 0.000 0.391 65 T N 2.181 116.838 114.554 0.171 0.000 2.916 65 T HA 0.198 4.548 4.350 -0.001 0.000 0.303 65 T C -0.024 175.030 174.700 0.590 0.000 1.025 65 T CA 0.767 63.066 62.100 0.332 0.000 1.142 65 T CB 0.073 69.072 68.868 0.219 0.000 0.947 65 T HN 0.476 nan 8.240 nan 0.000 0.544 66 Y N 4.484 125.012 120.300 0.380 0.000 2.452 66 Y HA 0.302 4.852 4.550 -0.001 0.000 0.348 66 Y C 0.241 176.238 175.900 0.163 0.000 0.985 66 Y CA -1.241 57.005 58.100 0.243 0.000 1.214 66 Y CB 0.260 38.716 38.460 -0.007 0.000 1.136 66 Y HN 0.316 nan 8.280 nan 0.000 0.523 67 R N 5.574 126.387 120.500 0.522 0.000 2.320 67 R HA 0.182 4.522 4.340 -0.001 0.000 0.319 67 R C 0.680 177.151 176.300 0.286 0.000 0.969 67 R CA -0.170 56.104 56.100 0.291 0.000 0.857 67 R CB 1.373 31.801 30.300 0.214 0.000 1.160 67 R HN 0.848 nan 8.270 nan 0.000 0.491 68 K N 2.219 122.749 120.400 0.216 0.000 2.418 68 K HA -0.027 4.293 4.320 -0.001 0.000 0.195 68 K C 1.294 177.929 176.600 0.058 0.000 1.035 68 K CA 0.858 57.261 56.287 0.194 0.000 1.003 68 K CB 0.090 32.644 32.500 0.091 0.000 0.793 68 K HN 0.394 nan 8.250 nan 0.000 0.494 69 E N 0.528 120.748 120.200 0.034 0.000 2.015 69 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 69 E C 2.312 178.904 176.600 -0.013 0.000 0.991 69 E CA 2.202 58.604 56.400 0.004 0.000 0.802 69 E CB -0.623 29.082 29.700 0.009 0.000 0.759 69 E HN 0.740 nan 8.360 nan 0.000 0.447 70 T N -1.238 113.313 114.554 -0.005 0.000 3.081 70 T HA -0.032 4.318 4.350 -0.001 0.000 0.255 70 T C 0.808 175.442 174.700 -0.111 0.000 1.113 70 T CA 0.958 63.042 62.100 -0.027 0.000 1.082 70 T CB -0.569 68.309 68.868 0.017 0.000 0.939 70 T HN 0.239 nan 8.240 nan 0.000 0.506 71 T N 0.157 114.619 114.554 -0.153 0.000 3.574 71 T HA -0.141 4.209 4.350 -0.001 0.000 0.406 71 T C -0.163 174.127 174.700 -0.683 0.000 0.765 71 T CA 0.315 62.102 62.100 -0.522 0.000 2.116 71 T CB -2.840 65.619 68.868 -0.683 0.000 1.724 71 T HN 1.542 nan 8.240 nan 0.000 0.738 72 S N 1.225 116.817 115.700 -0.179 0.000 2.579 72 S HA 0.807 5.277 4.470 -0.001 0.000 0.272 72 S C -1.088 173.694 174.600 0.304 0.000 1.141 72 S CA -1.170 57.034 58.200 0.006 0.000 0.843 72 S CB 2.273 65.597 63.200 0.206 0.000 1.122 72 S HN 0.825 nan 8.310 nan 0.000 0.468 73 F N 1.931 121.867 119.950 -0.023 0.000 2.536 73 F HA 0.497 5.024 4.527 -0.001 0.000 0.322 73 F C -0.637 175.183 175.800 0.034 0.000 1.144 73 F CA -0.596 57.477 58.000 0.122 0.000 0.924 73 F CB 1.398 40.459 39.000 0.101 0.000 1.181 73 F HN 0.715 nan 8.300 nan 0.000 0.438 74 H N 6.444 125.610 119.070 0.161 0.000 2.823 74 H HA 0.269 4.824 4.556 -0.001 0.000 0.332 74 H C -1.046 174.152 175.328 -0.217 0.000 0.980 74 H CA -0.747 55.330 56.048 0.048 0.000 1.286 74 H CB 2.523 32.310 29.762 0.041 0.000 1.541 74 H HN 0.520 nan 8.280 nan 0.000 0.521 75 L N 2.936 123.913 121.223 -0.410 0.000 2.417 75 L HA 0.264 4.604 4.340 -0.001 0.000 0.268 75 L C -0.161 176.476 176.870 -0.389 0.000 1.158 75 L CA 0.387 54.824 54.840 -0.673 0.000 0.819 75 L CB 0.501 41.786 42.059 -1.291 0.000 1.112 75 L HN 0.674 nan 8.230 nan 0.000 0.458 76 E N 3.446 123.443 120.200 -0.338 0.000 2.363 76 E HA 0.407 4.757 4.350 -0.001 0.000 0.281 76 E C -1.648 174.708 176.600 -0.406 0.000 0.953 76 E CA -0.872 55.342 56.400 -0.311 0.000 0.778 76 E CB 2.032 31.636 29.700 -0.160 0.000 1.220 76 E HN 0.515 nan 8.360 nan 0.000 0.431 77 K N 0.542 120.634 120.400 -0.513 0.000 2.482 77 K HA 0.728 5.048 4.320 -0.001 0.000 0.257 77 K C -0.922 175.485 176.600 -0.322 0.000 0.969 77 K CA -0.812 55.129 56.287 -0.577 0.000 0.842 77 K CB 1.893 33.753 32.500 -1.066 0.000 1.359 77 K HN 0.566 nan 8.250 nan 0.000 0.441 78 G N 0.508 109.175 108.800 -0.221 0.000 4.876 78 G HA2 0.523 4.483 3.960 -0.001 0.000 0.304 78 G HA3 0.523 4.483 3.960 -0.001 0.000 0.304 78 G C -0.183 174.659 174.900 -0.096 0.000 1.396 78 G CA 0.307 45.335 45.100 -0.120 0.000 0.978 78 G HN 0.825 nan 8.290 nan 0.000 0.565 79 S N -0.350 115.280 115.700 -0.116 0.000 4.703 79 S HA 0.106 4.576 4.470 -0.001 0.000 0.036 79 S C 0.160 174.700 174.600 -0.100 0.000 0.861 79 S CA -0.049 58.103 58.200 -0.079 0.000 0.893 79 S CB -1.264 61.905 63.200 -0.052 0.000 0.334 79 S HN 1.536 nan 8.310 nan 0.000 0.804 80 V N 1.433 121.254 119.914 -0.154 0.000 2.832 80 V HA 0.174 4.293 4.120 -0.001 0.000 0.299 80 V C 0.486 176.542 176.094 -0.063 0.000 1.201 80 V CA 1.344 63.548 62.300 -0.160 0.000 1.325 80 V CB 1.044 32.751 31.823 -0.192 0.000 0.871 80 V HN 0.755 nan 8.190 nan 0.000 0.509 81 Q N 3.384 123.177 119.800 -0.011 0.000 2.252 81 Q HA 0.417 4.757 4.340 -0.001 0.000 0.256 81 Q C 0.642 176.663 176.000 0.035 0.000 1.020 81 Q CA -0.231 55.584 55.803 0.018 0.000 0.913 81 Q CB 1.746 30.511 28.738 0.044 0.000 1.286 81 Q HN 0.641 nan 8.270 nan 0.000 0.480 82 V N 0.784 120.713 119.914 0.025 0.000 2.591 82 V HA -0.154 3.966 4.120 -0.001 0.000 0.249 82 V C 2.020 178.144 176.094 0.050 0.000 1.053 82 V CA 2.447 64.763 62.300 0.027 0.000 1.068 82 V CB -0.655 31.167 31.823 -0.001 0.000 0.689 82 V HN 0.957 nan 8.190 nan 0.000 0.462 83 S N 1.212 116.938 115.700 0.043 0.000 2.369 83 S HA -0.290 4.179 4.470 -0.001 0.000 0.225 83 S C 1.477 176.137 174.600 0.100 0.000 1.043 83 S CA 1.897 60.116 58.200 0.031 0.000 1.074 83 S CB -0.764 62.449 63.200 0.021 0.000 0.962 83 S HN 0.833 nan 8.310 nan 0.000 0.433 84 D N 1.162 121.686 120.400 0.207 0.000 2.977 84 D HA 0.159 4.798 4.640 -0.001 0.000 0.241 84 D C 0.761 177.320 176.300 0.432 0.000 1.206 84 D CA 0.398 54.642 54.000 0.407 0.000 0.902 84 D CB -0.049 41.082 40.800 0.551 0.000 1.131 84 D HN 0.335 nan 8.370 nan 0.000 0.447 85 S N 0.926 116.806 115.700 0.301 0.000 2.374 85 S HA 0.187 4.657 4.470 -0.001 0.000 0.207 85 S C 1.374 176.161 174.600 0.313 0.000 1.042 85 S CA 0.588 58.941 58.200 0.255 0.000 1.034 85 S CB -0.699 62.593 63.200 0.154 0.000 1.018 85 S HN 0.838 nan 8.310 nan 0.000 0.419 86 A N 0.866 123.815 122.820 0.216 0.000 3.983 86 A HA -0.146 4.173 4.320 -0.001 0.000 0.965 86 A C 0.361 177.868 177.584 -0.129 0.000 1.996 86 A CA 0.781 52.840 52.037 0.035 0.000 3.018 86 A CB -1.283 17.687 19.000 -0.049 0.000 1.601 86 A HN 0.465 nan 8.150 nan 0.000 0.908 87 V N -0.685 119.047 119.914 -0.302 0.000 2.837 87 V HA 0.607 4.727 4.120 -0.001 0.000 0.310 87 V C -0.607 175.135 176.094 -0.588 0.000 1.059 87 V CA -0.050 62.090 62.300 -0.267 0.000 1.004 87 V CB 1.459 33.177 31.823 -0.175 0.000 1.045 87 V HN 0.713 nan 8.190 nan 0.000 0.465 88 Y N 2.046 122.298 120.300 -0.080 0.000 2.346 88 Y HA 0.590 5.139 4.550 -0.000 0.000 0.332 88 Y C -0.638 175.358 175.900 0.160 0.000 0.985 88 Y CA -0.710 57.468 58.100 0.131 0.000 1.112 88 Y CB 1.544 40.111 38.460 0.179 0.000 1.170 88 Y HN 0.432 nan 8.280 nan 0.000 0.447 89 F N 2.370 122.603 119.950 0.471 0.000 2.427 89 F HA 0.490 5.017 4.527 -0.000 0.000 0.346 89 F C 0.068 175.830 175.800 -0.064 0.000 1.120 89 F CA -0.896 57.278 58.000 0.291 0.000 1.033 89 F CB 1.119 40.311 39.000 0.320 0.000 1.126 89 F HN 0.474 nan 8.300 nan 0.000 0.462 90 c N 4.467 122.811 118.600 -0.425 0.000 2.295 90 c HA 0.940 5.510 4.570 -0.001 0.000 0.331 90 c C -0.216 173.638 174.090 -0.394 0.000 1.280 90 c CA -0.158 55.471 56.329 -1.166 0.000 1.746 90 c CB -1.059 40.529 42.510 -1.536 0.000 2.328 90 c HN 0.938 nan 8.230 nan 0.000 0.521 91 A N 5.378 127.987 122.820 -0.352 0.000 2.566 91 A HA 0.890 5.209 4.320 -0.001 0.000 0.292 91 A C -1.042 176.431 177.584 -0.185 0.000 1.112 91 A CA -0.562 51.305 52.037 -0.282 0.000 0.707 91 A CB 1.116 19.777 19.000 -0.565 0.000 1.302 91 A HN 1.387 nan 8.150 nan 0.000 0.409 92 L N -1.502 119.585 121.223 -0.226 0.000 2.177 92 L HA 1.042 5.382 4.340 -0.001 0.000 0.255 92 L C -0.050 176.816 176.870 -0.006 0.000 1.065 92 L CA -0.545 54.136 54.840 -0.265 0.000 0.982 92 L CB 0.790 42.525 42.059 -0.540 0.000 1.559 92 L HN 1.644 nan 8.230 nan 0.000 0.492 93 S N -2.399 113.254 115.700 -0.078 0.000 2.709 93 S HA 0.657 5.126 4.470 -0.001 0.000 0.305 93 S C -0.434 174.131 174.600 -0.060 0.000 0.974 93 S CA -0.060 58.126 58.200 -0.022 0.000 0.837 93 S CB 0.076 63.348 63.200 0.119 0.000 1.032 93 S HN 2.767 nan 8.310 nan 0.000 0.461 99 D N -0.010 120.355 120.400 -0.058 0.000 4.107 99 D HA -0.215 4.425 4.640 -0.001 0.000 0.191 99 D C 1.221 177.476 176.300 -0.074 0.000 0.972 99 D CA 2.160 56.129 54.000 -0.051 0.000 2.275 99 D CB -1.408 39.372 40.800 -0.034 0.000 1.156 99 D HN 1.147 nan 8.370 nan 0.000 0.442 100 S N 1.574 117.229 115.700 -0.076 0.000 2.439 100 S HA 0.609 5.079 4.470 -0.001 0.000 0.282 100 S C 0.165 174.677 174.600 -0.147 0.000 1.170 100 S CA -0.354 57.795 58.200 -0.084 0.000 1.054 100 S CB 1.712 64.885 63.200 -0.045 0.000 0.956 100 S HN 0.400 nan 8.310 nan 0.000 0.490 101 S N 1.523 117.065 115.700 -0.264 0.000 2.747 101 S HA 0.672 5.142 4.470 -0.001 0.000 0.300 101 S C -0.678 173.685 174.600 -0.396 0.000 1.121 101 S CA -1.001 56.919 58.200 -0.467 0.000 0.995 101 S CB -0.257 62.427 63.200 -0.859 0.000 1.113 101 S HN 0.857 nan 8.310 nan 0.000 0.547 102 Y N -1.107 119.181 120.300 -0.020 0.000 4.729 102 Y HA -0.201 4.349 4.550 -0.000 0.000 0.239 102 Y C 0.057 175.940 175.900 -0.029 0.000 1.043 102 Y CA 0.883 58.970 58.100 -0.022 0.000 2.045 102 Y CB -2.711 35.739 38.460 -0.017 0.000 1.599 102 Y HN 0.977 nan 8.280 nan 0.000 0.655 103 K N -1.301 119.122 120.400 0.039 0.000 2.672 103 K HA 0.804 5.123 4.320 -0.001 0.000 0.295 103 K C -1.609 174.944 176.600 -0.079 0.000 1.042 103 K CA -1.287 55.001 56.287 0.001 0.000 0.869 103 K CB 1.233 33.752 32.500 0.033 0.000 1.541 103 K HN 0.006 nan 8.250 nan 0.000 0.396 104 L N 1.620 122.766 121.223 -0.129 0.000 2.365 104 L HA 0.486 4.826 4.340 -0.001 0.000 0.273 104 L C -0.585 176.076 176.870 -0.349 0.000 1.000 104 L CA -1.401 53.254 54.840 -0.309 0.000 0.819 104 L CB 1.583 43.300 42.059 -0.570 0.000 1.284 104 L HN 0.570 nan 8.230 nan 0.000 0.418 105 I N 2.754 123.146 120.570 -0.298 0.000 2.416 105 I HA 0.239 4.408 4.170 -0.001 0.000 0.288 105 I C -0.116 175.834 176.117 -0.279 0.000 1.051 105 I CA 0.131 61.323 61.300 -0.180 0.000 1.375 105 I CB 0.417 38.348 38.000 -0.115 0.000 1.407 105 I HN 0.295 nan 8.210 nan 0.000 0.516 106 F N 3.371 123.318 119.950 -0.005 0.000 2.450 106 F HA 0.609 5.136 4.527 -0.001 0.000 0.332 106 F C 1.052 176.906 175.800 0.091 0.000 1.093 106 F CA -0.493 57.529 58.000 0.036 0.000 1.003 106 F CB 1.693 40.681 39.000 -0.020 0.000 1.151 106 F HN 0.492 nan 8.300 nan 0.000 0.474 107 G N 0.073 109.073 108.800 0.332 0.000 2.537 107 G HA2 0.392 4.351 3.960 -0.001 0.000 0.273 107 G HA3 0.392 4.351 3.960 -0.001 0.000 0.273 107 G C 0.921 176.012 174.900 0.318 0.000 1.189 107 G CA -0.016 45.223 45.100 0.230 0.000 0.881 107 G HN 0.970 nan 8.290 nan 0.000 0.535 108 S N -0.846 114.972 115.700 0.196 0.000 2.441 108 S HA 0.302 4.772 4.470 -0.001 0.000 0.242 108 S C 1.631 176.295 174.600 0.107 0.000 1.018 108 S CA 1.943 60.247 58.200 0.174 0.000 0.988 108 S CB -0.595 62.665 63.200 0.101 0.000 0.778 108 S HN 2.556 nan 8.310 nan 0.000 0.498 109 G N -2.107 106.667 108.800 -0.044 0.000 2.663 109 G HA2 0.260 4.219 3.960 -0.001 0.000 0.686 109 G HA3 0.260 4.219 3.960 -0.001 0.000 0.686 109 G C -0.564 174.197 174.900 -0.232 0.000 1.288 109 G CA -0.291 44.461 45.100 -0.579 0.000 0.836 109 G HN 0.915 nan 8.290 nan 0.000 0.584 110 T N 0.193 114.629 114.554 -0.197 0.000 3.109 110 T HA 0.550 4.899 4.350 -0.001 0.000 0.311 110 T C 0.058 174.782 174.700 0.040 0.000 1.011 110 T CA -0.646 61.453 62.100 -0.002 0.000 1.026 110 T CB 1.672 70.609 68.868 0.114 0.000 1.047 110 T HN 0.832 nan 8.240 nan 0.000 0.448 111 R N 3.454 123.969 120.500 0.024 0.000 2.265 111 R HA 0.644 4.984 4.340 -0.001 0.000 0.314 111 R C -0.862 175.494 176.300 0.092 0.000 1.053 111 R CA -0.638 55.495 56.100 0.055 0.000 0.931 111 R CB 0.462 30.776 30.300 0.023 0.000 1.024 111 R HN 0.619 nan 8.270 nan 0.000 0.457 112 L N 5.060 126.382 121.223 0.165 0.000 2.305 112 L HA 0.619 4.959 4.340 -0.001 0.000 0.284 112 L C -1.225 175.710 176.870 0.109 0.000 1.013 112 L CA -0.499 54.422 54.840 0.136 0.000 0.819 112 L CB 1.452 43.651 42.059 0.234 0.000 1.227 112 L HN 0.711 nan 8.230 nan 0.000 0.417 113 L N 6.105 127.359 121.223 0.052 0.000 2.277 113 L HA 0.662 5.001 4.340 -0.001 0.000 0.284 113 L C -0.697 176.188 176.870 0.026 0.000 1.028 113 L CA -0.469 54.397 54.840 0.043 0.000 0.835 113 L CB 1.314 43.389 42.059 0.028 0.000 1.215 113 L HN 0.559 nan 8.230 nan 0.000 0.425 114 V N 5.391 125.328 119.914 0.038 0.000 2.370 114 V HA 0.730 4.850 4.120 -0.001 0.000 0.283 114 V C 0.320 176.423 176.094 0.015 0.000 1.023 114 V CA -0.639 61.672 62.300 0.019 0.000 0.857 114 V CB 1.445 33.285 31.823 0.028 0.000 0.985 114 V HN 1.056 nan 8.190 nan 0.000 0.443 115 R N 5.841 126.343 120.500 0.004 0.000 2.295 115 R HA 0.700 5.039 4.340 -0.001 0.000 0.324 115 R C -1.788 174.506 176.300 -0.010 0.000 0.968 115 R CA -0.922 55.179 56.100 0.001 0.000 0.837 115 R CB 0.525 30.826 30.300 0.001 0.000 1.133 115 R HN 0.566 nan 8.270 nan 0.000 0.450 121 P HA 0.192 nan 4.420 nan 0.000 0.271 121 P C -1.157 176.160 177.300 0.028 0.000 1.233 121 P CA 0.759 63.886 63.100 0.044 0.000 0.795 121 P CB 0.104 31.829 31.700 0.042 0.000 0.936 122 D N -2.713 117.697 120.400 0.017 0.000 3.496 122 D HA 0.151 4.790 4.640 -0.001 0.000 0.225 122 D C -2.928 173.369 176.300 -0.006 0.000 1.490 122 D CA -1.102 52.899 54.000 0.001 0.000 1.147 122 D CB -1.195 39.601 40.800 -0.007 0.000 1.335 122 D HN 0.042 nan 8.370 nan 0.000 0.720 129 R N -0.908 119.628 120.500 0.059 0.000 3.372 129 R HA 0.613 4.953 4.340 -0.001 0.000 0.245 129 R C 0.873 177.196 176.300 0.039 0.000 1.061 129 R CA 2.603 58.729 56.100 0.044 0.000 1.113 129 R CB -1.400 28.919 30.300 0.032 0.000 0.921 129 R HN 2.672 nan 8.270 nan 0.000 0.485 130 D N -3.372 117.043 120.400 0.025 0.000 2.957 130 D HA 0.575 5.215 4.640 -0.001 0.000 0.175 130 D C 0.882 177.182 176.300 -0.000 0.000 1.502 130 D CA 1.730 55.738 54.000 0.013 0.000 1.524 130 D CB -0.104 40.705 40.800 0.016 0.000 1.300 130 D HN 1.777 nan 8.370 nan 0.000 0.241 138 V N 0.716 120.742 119.914 0.186 0.000 2.547 138 V HA 0.755 4.874 4.120 -0.001 0.000 0.299 138 V C 0.032 176.319 176.094 0.321 0.000 1.040 138 V CA -1.000 61.464 62.300 0.275 0.000 0.913 138 V CB 1.281 33.257 31.823 0.255 0.000 0.992 138 V HN 0.530 nan 8.190 nan 0.000 0.449 139 c N 5.336 124.179 118.600 0.405 0.000 2.316 139 c HA 0.618 5.187 4.570 -0.001 0.000 0.324 139 c C -0.197 174.220 174.090 0.544 0.000 1.226 139 c CA -0.753 55.870 56.329 0.489 0.000 1.450 139 c CB 0.406 43.320 42.510 0.674 0.000 2.123 139 c HN 0.877 nan 8.230 nan 0.000 0.454 140 L N 4.072 125.502 121.223 0.345 0.000 2.290 140 L HA 0.499 4.838 4.340 -0.001 0.000 0.284 140 L C -0.414 176.546 176.870 0.151 0.000 1.078 140 L CA -0.028 54.967 54.840 0.259 0.000 0.815 140 L CB 0.278 42.436 42.059 0.165 0.000 1.162 140 L HN 0.638 nan 8.230 nan 0.000 0.435 141 F N 5.768 125.599 119.950 -0.198 0.000 2.532 141 F HA 0.567 5.093 4.527 -0.001 0.000 0.313 141 F C 0.450 175.986 175.800 -0.439 0.000 1.301 141 F CA -0.764 56.971 58.000 -0.443 0.000 1.154 141 F CB -0.342 38.055 39.000 -1.004 0.000 1.335 141 F HN 0.634 nan 8.300 nan 0.000 0.542 142 T N -0.268 114.144 114.554 -0.236 0.000 2.847 142 T HA 0.465 4.815 4.350 -0.001 0.000 0.279 142 T C 0.731 175.103 174.700 -0.547 0.000 0.984 142 T CA 0.211 62.016 62.100 -0.492 0.000 0.988 142 T CB 0.474 69.222 68.868 -0.200 0.000 1.040 142 T HN 0.333 nan 8.240 nan 0.000 0.528 143 D N -1.682 118.395 120.400 -0.539 0.000 2.265 143 D HA -0.158 4.482 4.640 -0.001 0.000 0.165 143 D C 0.401 176.534 176.300 -0.279 0.000 1.190 143 D CA 1.790 55.609 54.000 -0.303 0.000 1.121 143 D CB -2.074 38.659 40.800 -0.111 0.000 1.158 143 D HN 0.684 nan 8.370 nan 0.000 0.481 144 F N 1.325 121.144 119.950 -0.217 0.000 2.646 144 F HA 0.389 4.916 4.527 -0.001 0.000 0.321 144 F C 1.075 176.789 175.800 -0.144 0.000 1.241 144 F CA -0.474 57.401 58.000 -0.209 0.000 1.365 144 F CB -0.545 38.228 39.000 -0.377 0.000 1.143 144 F HN 0.040 nan 8.300 nan 0.000 0.601 145 D N -0.880 119.649 120.400 0.215 0.000 2.210 145 D HA 0.421 5.061 4.640 -0.001 0.000 0.249 145 D C 0.938 177.272 176.300 0.057 0.000 1.062 145 D CA -0.102 53.958 54.000 0.099 0.000 0.891 145 D CB 0.977 41.803 40.800 0.043 0.000 1.186 145 D HN 0.661 nan 8.370 nan 0.000 0.432 146 S N -0.278 115.445 115.700 0.038 0.000 2.504 146 S HA -0.186 4.283 4.470 -0.001 0.000 0.257 146 S C 1.220 175.796 174.600 -0.040 0.000 0.986 146 S CA 1.321 59.524 58.200 0.005 0.000 0.965 146 S CB -0.118 63.083 63.200 0.001 0.000 0.744 146 S HN 0.699 nan 8.310 nan 0.000 0.523 147 Q N -0.488 119.278 119.800 -0.057 0.000 2.155 147 Q HA 0.190 4.529 4.340 -0.001 0.000 0.220 147 Q C 0.959 176.888 176.000 -0.118 0.000 0.819 147 Q CA -0.119 55.641 55.803 -0.071 0.000 1.032 147 Q CB 0.475 29.190 28.738 -0.038 0.000 1.151 147 Q HN 0.356 nan 8.270 nan 0.000 0.487 148 T N 0.669 115.089 114.554 -0.223 0.000 2.504 148 T HA -0.103 4.246 4.350 -0.001 0.000 0.243 148 T C 1.057 175.606 174.700 -0.251 0.000 1.206 148 T CA 1.528 63.440 62.100 -0.315 0.000 1.356 148 T CB -0.013 68.401 68.868 -0.757 0.000 0.910 148 T HN 0.476 nan 8.240 nan 0.000 0.393 149 N N -1.904 116.593 118.700 -0.339 0.000 2.621 149 N HA 0.106 4.846 4.740 -0.001 0.000 0.362 149 N C -0.161 175.274 175.510 -0.126 0.000 0.552 149 N CA 0.748 53.702 53.050 -0.159 0.000 1.703 149 N CB -0.394 38.057 38.487 -0.060 0.000 1.399 149 N HN 0.450 nan 8.380 nan 0.000 1.904 150 V N 1.727 121.620 119.914 -0.034 0.000 5.306 150 V HA -0.208 3.911 4.120 -0.001 0.000 0.296 150 V C 0.045 176.196 176.094 0.094 0.000 0.463 150 V CA 1.849 64.219 62.300 0.116 0.000 0.715 150 V CB -2.544 29.326 31.823 0.078 0.000 0.548 150 V HN 0.383 nan 8.190 nan 0.000 1.307 151 S N 0.280 116.020 115.700 0.065 0.000 2.617 151 S HA 0.779 5.249 4.470 -0.001 0.000 0.269 151 S C 0.802 175.420 174.600 0.029 0.000 1.292 151 S CA 1.671 59.893 58.200 0.037 0.000 1.010 151 S CB 1.341 64.553 63.200 0.021 0.000 0.944 151 S HN 2.661 nan 8.310 nan 0.000 0.536 152 Q N -0.022 119.784 119.800 0.009 0.000 2.845 152 Q HA -0.004 4.336 4.340 -0.001 0.000 0.268 152 Q C 0.402 176.382 176.000 -0.033 0.000 1.658 152 Q CA 1.667 57.465 55.803 -0.010 0.000 0.317 152 Q CB -2.199 26.536 28.738 -0.005 0.000 1.699 152 Q HN 1.917 nan 8.270 nan 0.000 0.525 158 V N 0.621 120.533 119.914 -0.004 0.000 3.000 158 V HA 0.954 5.074 4.120 -0.001 0.000 0.300 158 V C 0.488 176.543 176.094 -0.064 0.000 1.251 158 V CA 0.260 62.553 62.300 -0.011 0.000 0.972 158 V CB 0.543 32.369 31.823 0.006 0.000 1.065 158 V HN 2.696 nan 8.190 nan 0.000 0.431 159 Y N 0.217 120.443 120.300 -0.123 0.000 2.513 159 Y HA 0.363 4.913 4.550 -0.001 0.000 0.022 159 Y C 0.021 175.716 175.900 -0.341 0.000 1.710 159 Y CA -0.440 57.453 58.100 -0.344 0.000 1.414 159 Y CB -1.596 36.660 38.460 -0.341 0.000 2.060 159 Y HN 2.646 nan 8.280 nan 0.000 0.255 160 I N -0.776 119.466 120.570 -0.547 0.000 3.220 160 I HA 0.941 5.111 4.170 -0.001 0.000 0.328 160 I C 0.750 176.623 176.117 -0.405 0.000 1.415 160 I CA 0.358 61.431 61.300 -0.379 0.000 0.958 160 I CB 0.283 38.150 38.000 -0.223 0.000 1.197 160 I HN 2.865 nan 8.210 nan 0.000 0.443 161 T N -0.916 113.500 114.554 -0.230 0.000 2.652 161 T HA 0.628 4.977 4.350 -0.001 0.000 0.345 161 T C 0.165 174.819 174.700 -0.078 0.000 1.051 161 T CA 2.284 64.311 62.100 -0.121 0.000 1.021 161 T CB 0.589 69.432 68.868 -0.042 0.000 1.141 161 T HN 2.926 nan 8.240 nan 0.000 0.518 162 D N -1.905 118.512 120.400 0.028 0.000 3.928 162 D HA 0.621 5.261 4.640 -0.001 0.000 0.371 162 D C 0.142 176.503 176.300 0.102 0.000 1.603 162 D CA 0.459 54.512 54.000 0.089 0.000 0.908 162 D CB -0.702 40.185 40.800 0.146 0.000 1.483 162 D HN 1.216 nan 8.370 nan 0.000 0.564 163 K N -2.927 117.551 120.400 0.130 0.000 6.963 163 K HA 0.708 5.028 4.320 -0.001 0.000 0.311 163 K C 1.239 177.911 176.600 0.120 0.000 1.885 163 K CA 1.923 58.277 56.287 0.113 0.000 1.077 163 K CB -1.531 31.013 32.500 0.073 0.000 1.687 163 K HN 2.527 nan 8.250 nan 0.000 0.526 164 T N -0.749 113.857 114.554 0.086 0.000 0.541 164 T HA 0.136 4.486 4.350 -0.001 0.000 0.774 164 T C -0.174 174.556 174.700 0.050 0.000 0.992 164 T CA 0.602 62.742 62.100 0.067 0.000 4.077 164 T CB -1.136 67.776 68.868 0.074 0.000 2.303 164 T HN 1.920 nan 8.240 nan 0.000 0.398 165 V N 0.252 120.177 119.914 0.018 0.000 2.737 165 V HA 0.697 4.817 4.120 -0.001 0.000 0.298 165 V C 0.838 176.907 176.094 -0.041 0.000 1.163 165 V CA -0.500 61.787 62.300 -0.021 0.000 0.925 165 V CB 0.934 32.742 31.823 -0.024 0.000 1.037 165 V HN 1.228 nan 8.190 nan 0.000 0.433 166 L N 1.650 122.828 121.223 -0.074 0.000 2.600 166 L HA 1.000 5.340 4.340 -0.001 0.000 0.221 166 L C 0.278 177.090 176.870 -0.096 0.000 1.197 166 L CA -0.019 54.783 54.840 -0.064 0.000 0.838 166 L CB 0.435 42.462 42.059 -0.052 0.000 1.474 166 L HN 0.924 nan 8.230 nan 0.000 0.514 167 D N -0.344 120.015 120.400 -0.067 0.000 2.115 167 D HA 0.228 4.867 4.640 -0.001 0.000 0.161 167 D C -1.327 174.970 176.300 -0.006 0.000 1.181 167 D CA -0.229 53.731 54.000 -0.066 0.000 0.868 167 D CB 0.608 41.376 40.800 -0.054 0.000 2.440 167 D HN 0.594 nan 8.370 nan 0.000 0.502 168 M N 4.524 124.145 119.600 0.034 0.000 3.145 168 M HA 0.211 4.691 4.480 -0.001 0.000 0.254 168 M C 1.779 178.114 176.300 0.058 0.000 1.264 168 M CA -0.591 54.753 55.300 0.073 0.000 1.293 168 M CB 0.654 33.341 32.600 0.145 0.000 1.170 168 M HN 0.311 nan 8.290 nan 0.000 0.572 169 R N -0.311 120.206 120.500 0.029 0.000 2.257 169 R HA -0.240 4.100 4.340 -0.001 0.000 0.265 169 R C 1.576 177.895 176.300 0.031 0.000 1.191 169 R CA 2.413 58.526 56.100 0.022 0.000 1.010 169 R CB -1.055 29.252 30.300 0.012 0.000 0.883 169 R HN 0.586 nan 8.270 nan 0.000 0.473 170 S N 0.909 116.631 115.700 0.037 0.000 2.356 170 S HA 0.026 4.495 4.470 -0.001 0.000 0.219 170 S C 2.054 176.680 174.600 0.044 0.000 1.036 170 S CA 0.863 59.083 58.200 0.034 0.000 0.965 170 S CB -0.189 63.028 63.200 0.028 0.000 0.864 170 S HN 0.226 nan 8.310 nan 0.000 0.471 171 M N 1.195 120.834 119.600 0.065 0.000 2.632 171 M HA -0.009 4.471 4.480 -0.001 0.000 0.256 171 M C 0.098 176.463 176.300 0.107 0.000 1.080 171 M CA 0.940 56.287 55.300 0.077 0.000 1.084 171 M CB -0.938 31.720 32.600 0.096 0.000 1.439 171 M HN 0.231 nan 8.290 nan 0.000 0.509 172 D N -1.292 119.165 120.400 0.095 0.000 2.705 172 D HA -0.207 4.433 4.640 -0.001 0.000 0.187 172 D C -0.053 176.320 176.300 0.123 0.000 1.015 172 D CA 1.056 55.106 54.000 0.083 0.000 1.030 172 D CB -1.314 39.526 40.800 0.068 0.000 1.100 172 D HN 0.406 nan 8.370 nan 0.000 0.439 173 F N 1.052 120.997 119.950 -0.008 0.000 2.459 173 F HA 0.428 4.955 4.527 -0.001 0.000 0.346 173 F C 0.907 176.700 175.800 -0.012 0.000 1.128 173 F CA 0.819 58.812 58.000 -0.011 0.000 1.268 173 F CB 0.388 39.379 39.000 -0.015 0.000 1.161 173 F HN 0.037 nan 8.300 nan 0.000 0.583 174 K N 1.934 121.827 120.400 -0.845 0.000 2.246 174 K HA 0.913 5.233 4.320 -0.001 0.000 0.239 174 K C -0.887 174.959 176.600 -1.256 0.000 1.089 174 K CA -0.266 55.594 56.287 -0.712 0.000 0.892 174 K CB 0.970 33.248 32.500 -0.370 0.000 1.334 174 K HN 1.313 nan 8.250 nan 0.000 0.507 175 S N -2.385 112.932 115.700 -0.638 0.000 2.635 175 S HA 0.448 4.918 4.470 -0.001 0.000 0.327 175 S C -0.372 174.075 174.600 -0.255 0.000 0.917 175 S CA -0.132 57.773 58.200 -0.493 0.000 0.827 175 S CB -0.727 62.212 63.200 -0.435 0.000 1.065 175 S HN 1.763 nan 8.310 nan 0.000 0.474 176 N N 0.797 119.360 118.700 -0.228 0.000 2.447 176 N HA 0.927 5.667 4.740 -0.001 0.000 0.271 176 N C 0.124 175.374 175.510 -0.434 0.000 1.226 176 N CA -0.254 52.698 53.050 -0.163 0.000 0.980 176 N CB 1.240 39.787 38.487 0.099 0.000 1.206 176 N HN 2.374 nan 8.380 nan 0.000 0.558 177 S N -2.712 112.809 115.700 -0.298 0.000 2.798 177 S HA 0.592 5.062 4.470 -0.001 0.000 0.291 177 S C -0.772 173.881 174.600 0.088 0.000 0.894 177 S CA -0.199 57.776 58.200 -0.375 0.000 0.838 177 S CB -0.314 62.725 63.200 -0.268 0.000 1.047 177 S HN 2.170 nan 8.310 nan 0.000 0.482 178 A N 1.617 124.594 122.820 0.262 0.000 2.347 178 A HA 1.029 5.349 4.320 -0.001 0.000 0.301 178 A C -0.634 177.257 177.584 0.512 0.000 1.163 178 A CA -0.917 51.363 52.037 0.405 0.000 0.860 178 A CB 1.499 20.825 19.000 0.543 0.000 1.367 178 A HN 1.711 nan 8.150 nan 0.000 0.461 179 V N -1.271 118.912 119.914 0.449 0.000 3.114 179 V HA 0.851 4.971 4.120 -0.001 0.000 0.308 179 V C -0.234 175.835 176.094 -0.042 0.000 1.168 179 V CA -0.014 62.529 62.300 0.405 0.000 1.015 179 V CB 1.863 33.893 31.823 0.346 0.000 1.050 179 V HN 1.744 nan 8.190 nan 0.000 0.433 180 A N 2.228 124.968 122.820 -0.134 0.000 2.547 180 A HA 0.953 5.272 4.320 -0.001 0.000 0.297 180 A C -1.970 175.408 177.584 -0.343 0.000 1.056 180 A CA -0.565 51.108 52.037 -0.605 0.000 0.688 180 A CB 1.595 20.102 19.000 -0.821 0.000 1.282 180 A HN 1.554 nan 8.150 nan 0.000 0.400 181 W N 0.327 121.419 121.300 -0.347 0.000 3.118 181 W HA 0.878 5.537 4.660 -0.000 0.000 0.328 181 W C -0.515 175.558 176.519 -0.744 0.000 1.239 181 W CA -0.780 56.241 57.345 -0.541 0.000 1.176 181 W CB 1.090 30.398 29.460 -0.253 0.000 1.433 181 W HN 1.381 nan 8.180 nan 0.000 0.562 182 S N -0.311 115.042 115.700 -0.578 0.000 2.622 182 S HA 0.476 4.945 4.470 -0.001 0.000 0.275 182 S C -0.541 173.925 174.600 -0.224 0.000 1.112 182 S CA 0.236 58.205 58.200 -0.385 0.000 0.837 182 S CB 0.332 63.227 63.200 -0.508 0.000 1.082 182 S HN 1.448 nan 8.310 nan 0.000 0.456 183 N N 0.652 119.323 118.700 -0.050 0.000 2.419 183 N HA 0.442 5.182 4.740 -0.001 0.000 0.216 183 N C 0.753 176.294 175.510 0.052 0.000 1.118 183 N CA 0.903 53.963 53.050 0.017 0.000 0.850 183 N CB -0.552 37.939 38.487 0.007 0.000 1.292 183 N HN 1.161 nan 8.380 nan 0.000 0.467 184 K N 0.313 120.739 120.400 0.043 0.000 2.274 184 K HA 0.424 4.744 4.320 -0.001 0.000 0.255 184 K C 1.177 177.823 176.600 0.076 0.000 1.005 184 K CA 0.345 56.662 56.287 0.050 0.000 0.864 184 K CB -1.059 31.464 32.500 0.039 0.000 1.013 184 K HN 1.197 nan 8.250 nan 0.000 0.519 185 S N 0.794 116.529 115.700 0.057 0.000 3.228 185 S HA -0.183 4.286 4.470 -0.001 0.000 0.352 185 S C 0.020 174.661 174.600 0.070 0.000 0.856 185 S CA 1.380 59.612 58.200 0.053 0.000 1.263 185 S CB -2.212 61.015 63.200 0.045 0.000 0.842 185 S HN 1.389 nan 8.310 nan 0.000 0.446 186 D N -0.410 120.037 120.400 0.080 0.000 4.323 186 D HA -0.231 4.409 4.640 -0.001 0.000 0.228 186 D C -0.637 175.741 176.300 0.131 0.000 1.011 186 D CA 1.261 55.316 54.000 0.091 0.000 1.233 186 D CB -0.865 39.962 40.800 0.046 0.000 0.738 186 D HN 0.490 nan 8.370 nan 0.000 0.375 187 F N 2.440 122.391 119.950 0.003 0.000 2.427 187 F HA 0.660 5.187 4.527 -0.000 0.000 0.346 187 F C -0.363 175.437 175.800 -0.000 0.000 1.120 187 F CA -0.359 57.640 58.000 -0.002 0.000 1.033 187 F CB 1.256 40.260 39.000 0.007 0.000 1.126 187 F HN 0.374 nan 8.300 nan 0.000 0.462 188 A N 4.817 127.335 122.820 -0.503 0.000 2.356 188 A HA 0.433 4.752 4.320 -0.001 0.000 0.310 188 A C 0.504 177.707 177.584 -0.635 0.000 1.075 188 A CA -0.626 51.193 52.037 -0.364 0.000 0.746 188 A CB 0.556 19.423 19.000 -0.223 0.000 1.221 188 A HN 1.033 nan 8.150 nan 0.000 0.443 189 c N 1.435 119.856 118.600 -0.300 0.000 2.398 189 c HA -0.126 4.443 4.570 -0.001 0.000 0.279 189 c C 3.042 176.971 174.090 -0.268 0.000 1.250 189 c CA 1.560 57.791 56.329 -0.163 0.000 1.786 189 c CB -1.667 40.882 42.510 0.065 0.000 2.018 189 c HN 0.982 nan 8.230 nan 0.000 0.494 190 A N 2.452 125.062 122.820 -0.350 0.000 1.882 190 A HA -0.322 3.998 4.320 -0.001 0.000 0.220 190 A C 1.738 179.078 177.584 -0.408 0.000 1.253 190 A CA 2.583 54.337 52.037 -0.472 0.000 0.664 190 A CB -1.141 17.640 19.000 -0.364 0.000 0.838 190 A HN 0.916 nan 8.150 nan 0.000 0.460 191 N N -0.957 117.537 118.700 -0.345 0.000 2.280 191 N HA 0.425 5.164 4.740 -0.001 0.000 0.192 191 N C 1.449 176.808 175.510 -0.252 0.000 1.109 191 N CA 0.676 53.573 53.050 -0.254 0.000 0.855 191 N CB 0.070 38.426 38.487 -0.219 0.000 0.974 191 N HN 0.458 nan 8.380 nan 0.000 0.482 192 A N 2.135 124.741 122.820 -0.356 0.000 1.877 192 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 192 A C 0.493 178.036 177.584 -0.067 0.000 1.301 192 A CA 1.157 53.021 52.037 -0.288 0.000 0.699 192 A CB -1.215 17.790 19.000 0.008 0.000 0.844 192 A HN 0.356 nan 8.150 nan 0.000 0.464 193 F N 1.546 121.444 119.950 -0.086 0.000 2.659 193 F HA 0.227 4.754 4.527 -0.001 0.000 0.360 193 F C 0.702 176.466 175.800 -0.060 0.000 1.218 193 F CA -0.971 56.998 58.000 -0.051 0.000 1.317 193 F CB -1.087 37.849 39.000 -0.107 0.000 1.697 193 F HN 0.115 nan 8.300 nan 0.000 0.637 194 N N 1.922 120.666 118.700 0.074 0.000 2.326 194 N HA 0.089 4.829 4.740 -0.001 0.000 0.239 194 N C -0.263 175.290 175.510 0.073 0.000 1.301 194 N CA 0.148 53.227 53.050 0.049 0.000 0.909 194 N CB 0.199 38.690 38.487 0.008 0.000 1.156 194 N HN 0.354 nan 8.380 nan 0.000 0.462 195 N N -0.342 118.393 118.700 0.058 0.000 2.709 195 N HA -0.152 4.588 4.740 -0.001 0.000 0.271 195 N C -1.303 174.253 175.510 0.077 0.000 1.552 195 N CA 0.329 53.414 53.050 0.058 0.000 1.241 195 N CB -1.342 37.176 38.487 0.052 0.000 0.840 195 N HN 0.624 nan 8.380 nan 0.000 0.480 196 S N -0.890 114.847 115.700 0.061 0.000 3.517 196 S HA 0.228 4.698 4.470 -0.001 0.000 0.856 196 S C 1.466 176.125 174.600 0.099 0.000 1.185 196 S CA 1.608 59.845 58.200 0.062 0.000 0.946 196 S CB -0.832 62.392 63.200 0.039 0.000 0.834 196 S HN 2.105 nan 8.310 nan 0.000 0.279 197 I N -1.127 119.501 120.570 0.097 0.000 3.673 197 I HA -0.063 4.106 4.170 -0.001 0.000 0.315 197 I C 1.301 177.503 176.117 0.142 0.000 0.485 197 I CA 0.940 62.336 61.300 0.160 0.000 1.132 197 I CB -1.997 36.218 38.000 0.359 0.000 3.807 197 I HN 0.916 nan 8.210 nan 0.000 1.075 198 I N 1.774 122.393 120.570 0.080 0.000 2.032 198 I HA -0.023 4.146 4.170 -0.001 0.000 0.228 198 I C 0.344 176.453 176.117 -0.013 0.000 1.030 198 I CA 3.744 65.054 61.300 0.016 0.000 1.318 198 I CB -1.315 36.708 38.000 0.039 0.000 1.049 198 I HN 0.429 nan 8.210 nan 0.000 0.387 199 P HA -0.369 nan 4.420 nan 0.000 0.234 199 P C 1.268 178.550 177.300 -0.030 0.000 0.687 199 P CA 3.059 66.156 63.100 -0.006 0.000 1.135 199 P CB -0.476 31.229 31.700 0.008 0.000 0.623 200 E N -1.494 118.686 120.200 -0.033 0.000 2.460 200 E HA -0.024 4.326 4.350 -0.001 0.000 0.200 200 E C 0.111 176.652 176.600 -0.100 0.000 1.011 200 E CA -0.141 56.231 56.400 -0.047 0.000 0.912 200 E CB -0.037 29.654 29.700 -0.016 0.000 0.953 200 E HN 0.238 nan 8.360 nan 0.000 0.494 201 D N 1.445 121.745 120.400 -0.166 0.000 2.371 201 D HA -0.086 4.554 4.640 -0.001 0.000 0.231 201 D C 0.276 176.360 176.300 -0.360 0.000 1.283 201 D CA 0.871 54.684 54.000 -0.310 0.000 0.884 201 D CB 0.649 41.055 40.800 -0.657 0.000 1.235 201 D HN 0.022 nan 8.370 nan 0.000 0.503 202 T N -0.429 113.922 114.554 -0.339 0.000 2.876 202 T HA 0.734 5.084 4.350 -0.001 0.000 0.277 202 T C -0.106 174.447 174.700 -0.245 0.000 0.997 202 T CA -0.490 61.502 62.100 -0.180 0.000 0.966 202 T CB 0.839 69.678 68.868 -0.048 0.000 1.312 202 T HN 0.343 nan 8.240 nan 0.000 0.598 203 F N 0.000 119.947 119.950 -0.006 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 203 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 203 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574