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 1bvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIFSVRGEVL EVALDHAVIE AAGIGYRVNA TPSALATLNQ GSQARLVTAM DATA SEQUENCE VVREDSMTLY GFSDAENRDL FLALLSVSGV GPRLAMATLA VHDAAALRQA DATA SEQUENCE LADSDVASLT RVPGIGRRGA ERIVLELADK VGPVXXXXXX XXXXXXXNAV DATA SEQUENCE RGSVVEALVG LGFAAKQAEE ATDQVLDGEX XXXXXXATSS ALRAALSLLG DATA SEQUENCE KTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 I N 2.855 123.459 120.570 0.055 0.000 2.352 2 I HA 0.144 4.314 4.170 0.000 0.000 0.290 2 I C -0.084 176.260 176.117 0.378 0.000 1.036 2 I CA -0.175 61.183 61.300 0.097 0.000 1.336 2 I CB 1.028 39.036 38.000 0.014 0.000 1.407 2 I HN 0.381 nan 8.210 nan 0.000 0.497 3 F N 3.319 123.253 119.950 -0.026 0.000 2.515 3 F HA 0.087 4.614 4.527 -0.000 0.000 0.267 3 F C 1.806 177.601 175.800 -0.008 0.000 0.923 3 F CA 0.130 58.129 58.000 -0.001 0.000 1.107 3 F CB -0.735 38.267 39.000 0.002 0.000 1.175 3 F HN 0.434 nan 8.300 nan 0.000 0.742 4 S N -0.192 115.621 115.700 0.188 0.000 2.602 4 S HA 0.416 4.886 4.470 0.000 0.000 0.257 4 S C -0.220 174.381 174.600 0.001 0.000 1.250 4 S CA 0.164 58.405 58.200 0.068 0.000 0.986 4 S CB 1.215 64.451 63.200 0.059 0.000 1.040 4 S HN 0.075 nan 8.310 nan 0.000 0.562 5 V N 0.947 120.843 119.914 -0.031 0.000 5.714 5 V HA 0.235 4.355 4.120 0.000 0.000 0.625 5 V C 0.125 176.195 176.094 -0.039 0.000 1.821 5 V CA -0.534 61.713 62.300 -0.088 0.000 3.295 5 V CB -0.379 31.344 31.823 -0.168 0.000 0.189 5 V HN 0.873 nan 8.190 nan 0.000 0.541 6 R N 0.825 121.316 120.500 -0.013 0.000 2.811 6 R HA 0.503 4.843 4.340 0.000 0.000 0.265 6 R C 0.805 177.114 176.300 0.015 0.000 1.026 6 R CA 1.604 57.705 56.100 0.002 0.000 1.142 6 R CB 0.869 31.173 30.300 0.007 0.000 1.027 6 R HN 0.781 nan 8.270 nan 0.000 0.465 7 G N 0.860 109.672 108.800 0.019 0.000 2.368 7 G HA2 -0.015 3.945 3.960 0.000 0.000 0.269 7 G HA3 -0.015 3.945 3.960 0.000 0.000 0.269 7 G C -1.760 173.152 174.900 0.020 0.000 1.291 7 G CA -0.559 44.560 45.100 0.030 0.000 0.903 7 G HN 0.608 nan 8.290 nan 0.000 0.483 8 E N 0.031 120.243 120.200 0.021 0.000 2.145 8 E HA 0.548 4.898 4.350 0.000 0.000 0.270 8 E C -0.380 176.221 176.600 0.002 0.000 0.906 8 E CA -0.741 55.664 56.400 0.008 0.000 0.761 8 E CB 1.791 31.495 29.700 0.006 0.000 1.116 8 E HN 0.379 nan 8.360 nan 0.000 0.408 9 V N 6.496 126.405 119.914 -0.009 0.000 2.475 9 V HA -0.100 4.020 4.120 0.000 0.000 0.292 9 V C 1.228 177.307 176.094 -0.025 0.000 1.003 9 V CA 0.693 62.980 62.300 -0.022 0.000 1.120 9 V CB 0.177 31.980 31.823 -0.032 0.000 0.937 9 V HN 0.858 nan 8.190 nan 0.000 0.476 10 L N 3.325 124.530 121.223 -0.030 0.000 2.463 10 L HA 0.351 4.691 4.340 0.000 0.000 0.219 10 L C 0.622 177.467 176.870 -0.042 0.000 1.088 10 L CA 0.562 55.384 54.840 -0.029 0.000 0.849 10 L CB 0.201 42.246 42.059 -0.023 0.000 1.012 10 L HN 0.608 nan 8.230 nan 0.000 0.468 11 E N -0.292 119.866 120.200 -0.071 0.000 2.390 11 E HA 0.472 4.822 4.350 0.000 0.000 0.280 11 E C -1.473 175.038 176.600 -0.148 0.000 0.992 11 E CA -0.318 56.027 56.400 -0.092 0.000 0.790 11 E CB 3.427 33.071 29.700 -0.094 0.000 1.248 11 E HN -0.337 nan 8.360 nan 0.000 0.447 12 V N 0.545 120.383 119.914 -0.127 0.000 2.532 12 V HA 0.724 4.844 4.120 0.000 0.000 0.294 12 V C -0.081 175.959 176.094 -0.090 0.000 1.036 12 V CA -0.664 61.553 62.300 -0.139 0.000 0.876 12 V CB 1.251 33.025 31.823 -0.082 0.000 1.012 12 V HN 0.836 nan 8.190 nan 0.000 0.432 13 A N 3.675 126.437 122.820 -0.097 0.000 2.624 13 A HA 0.905 5.226 4.320 0.000 0.000 0.267 13 A C 0.517 178.133 177.584 0.053 0.000 1.282 13 A CA -0.414 51.661 52.037 0.064 0.000 0.934 13 A CB 0.578 19.761 19.000 0.305 0.000 1.510 13 A HN 0.583 nan 8.150 nan 0.000 0.477 14 L N 0.268 121.539 121.223 0.080 0.000 2.249 14 L HA 0.072 4.412 4.340 0.000 0.000 0.207 14 L C 1.085 177.986 176.870 0.051 0.000 1.090 14 L CA 1.931 56.796 54.840 0.042 0.000 0.802 14 L CB -0.685 41.392 42.059 0.029 0.000 0.947 14 L HN 0.822 nan 8.230 nan 0.000 0.453 15 D N -1.347 119.117 120.400 0.108 0.000 2.643 15 D HA 0.128 4.768 4.640 0.000 0.000 0.244 15 D C 0.065 176.474 176.300 0.182 0.000 1.257 15 D CA -0.221 53.832 54.000 0.088 0.000 0.831 15 D CB -0.325 40.501 40.800 0.043 0.000 1.043 15 D HN 0.607 nan 8.370 nan 0.000 0.488 16 H N -3.555 115.494 119.070 -0.036 0.000 2.884 16 H HA 0.579 5.135 4.556 0.000 0.000 0.251 16 H C -2.099 173.210 175.328 -0.032 0.000 1.419 16 H CA -0.830 55.197 56.048 -0.034 0.000 1.201 16 H CB 0.355 30.109 29.762 -0.013 0.000 1.795 16 H HN 0.129 nan 8.280 nan 0.000 0.438 17 A N 0.351 122.969 122.820 -0.337 0.000 2.534 17 A HA 0.779 5.099 4.320 0.000 0.000 0.300 17 A C -1.210 176.236 177.584 -0.229 0.000 1.223 17 A CA -0.294 51.519 52.037 -0.375 0.000 0.666 17 A CB 1.387 20.277 19.000 -0.184 0.000 1.316 17 A HN 1.635 nan 8.150 nan 0.000 0.468 18 V N -0.950 118.881 119.914 -0.139 0.000 2.559 18 V HA 0.602 4.722 4.120 0.000 0.000 0.289 18 V C -1.247 174.846 176.094 -0.002 0.000 1.036 18 V CA -0.685 61.591 62.300 -0.041 0.000 0.887 18 V CB 0.880 32.676 31.823 -0.044 0.000 1.022 18 V HN 0.676 nan 8.190 nan 0.000 0.442 19 I N 3.277 123.880 120.570 0.055 0.000 2.353 19 I HA 0.556 4.726 4.170 0.000 0.000 0.293 19 I C 0.394 176.590 176.117 0.131 0.000 0.992 19 I CA -0.509 60.832 61.300 0.069 0.000 1.268 19 I CB 1.517 39.556 38.000 0.065 0.000 1.387 19 I HN 1.062 nan 8.210 nan 0.000 0.478 20 E N 5.383 125.630 120.200 0.078 0.000 2.055 20 E HA 0.654 5.004 4.350 0.000 0.000 0.274 20 E C -1.187 175.470 176.600 0.094 0.000 0.949 20 E CA -0.661 55.779 56.400 0.067 0.000 0.775 20 E CB 1.169 30.877 29.700 0.013 0.000 1.097 20 E HN 0.737 nan 8.360 nan 0.000 0.404 21 A N 3.740 126.664 122.820 0.173 0.000 2.330 21 A HA 0.671 4.991 4.320 0.000 0.000 0.327 21 A C 0.478 178.140 177.584 0.130 0.000 1.155 21 A CA -0.244 51.884 52.037 0.151 0.000 0.803 21 A CB 1.009 20.121 19.000 0.187 0.000 1.208 21 A HN 1.482 nan 8.150 nan 0.000 0.477 22 A N 1.184 124.051 122.820 0.077 0.000 2.415 22 A HA 0.208 4.528 4.320 0.000 0.000 0.292 22 A C 2.043 179.646 177.584 0.031 0.000 1.452 22 A CA 1.717 53.786 52.037 0.054 0.000 0.750 22 A CB -1.664 17.377 19.000 0.068 0.000 1.099 22 A HN 3.111 nan 8.150 nan 0.000 0.391 23 G N -1.835 106.974 108.800 0.016 0.000 2.451 23 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 23 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 23 G C 0.357 175.231 174.900 -0.044 0.000 1.033 23 G CA 0.976 46.070 45.100 -0.010 0.000 0.633 23 G HN 1.541 nan 8.290 nan 0.000 0.537 24 I N 2.347 122.879 120.570 -0.063 0.000 2.352 24 I HA 0.530 4.700 4.170 0.000 0.000 0.290 24 I C 1.083 177.041 176.117 -0.266 0.000 1.036 24 I CA 0.557 61.731 61.300 -0.208 0.000 1.336 24 I CB 1.430 39.239 38.000 -0.319 0.000 1.407 24 I HN 0.200 nan 8.210 nan 0.000 0.497 25 G N 6.348 114.997 108.800 -0.251 0.000 2.329 25 G HA2 0.388 4.348 3.960 0.000 0.000 0.309 25 G HA3 0.388 4.348 3.960 0.000 0.000 0.309 25 G C -1.060 173.700 174.900 -0.233 0.000 1.110 25 G CA -0.238 44.773 45.100 -0.147 0.000 0.923 25 G HN 0.359 nan 8.290 nan 0.000 0.430 26 Y N 1.227 121.519 120.300 -0.013 0.000 2.308 26 Y HA 0.361 4.911 4.550 -0.000 0.000 0.329 26 Y C 1.182 177.072 175.900 -0.017 0.000 1.111 26 Y CA -0.724 57.367 58.100 -0.014 0.000 1.179 26 Y CB 1.489 39.940 38.460 -0.014 0.000 1.201 26 Y HN 0.393 nan 8.280 nan 0.000 0.483 27 R N 3.496 124.081 120.500 0.141 0.000 3.956 27 R HA 0.240 4.580 4.340 0.000 0.000 0.237 27 R C -1.220 175.134 176.300 0.090 0.000 1.552 27 R CA -0.224 55.941 56.100 0.109 0.000 1.529 27 R CB -0.179 30.187 30.300 0.109 0.000 1.376 27 R HN 0.585 nan 8.270 nan 0.000 0.733 28 V N 5.048 124.998 119.914 0.061 0.000 2.488 28 V HA 0.134 4.254 4.120 0.000 0.000 0.277 28 V C -0.541 175.560 176.094 0.012 0.000 1.046 28 V CA -0.668 61.632 62.300 0.000 0.000 0.986 28 V CB 0.987 32.791 31.823 -0.031 0.000 0.989 28 V HN 0.725 nan 8.190 nan 0.000 0.475 29 N N 6.753 125.475 118.700 0.036 0.000 2.492 29 N HA 0.837 5.577 4.740 0.000 0.000 0.289 29 N C -0.372 175.128 175.510 -0.017 0.000 1.133 29 N CA -0.058 53.051 53.050 0.100 0.000 0.961 29 N CB 2.030 40.619 38.487 0.171 0.000 1.186 29 N HN 0.805 nan 8.380 nan 0.000 0.493 30 A N 0.165 122.930 122.820 -0.090 0.000 4.208 30 A HA 0.788 5.108 4.320 0.000 0.000 0.243 30 A C -1.029 176.417 177.584 -0.231 0.000 0.946 30 A CA -0.248 51.616 52.037 -0.289 0.000 0.652 30 A CB 0.193 18.976 19.000 -0.362 0.000 1.617 30 A HN 0.920 nan 8.150 nan 0.000 0.824 31 T N -1.552 112.844 114.554 -0.263 0.000 2.812 31 T HA 0.576 4.926 4.350 0.000 0.000 0.282 31 T C -2.271 172.373 174.700 -0.092 0.000 0.990 31 T CA -1.639 60.372 62.100 -0.149 0.000 0.960 31 T CB 1.687 70.473 68.868 -0.137 0.000 0.948 31 T HN 0.205 nan 8.240 nan 0.000 0.438 32 P HA -0.354 nan 4.420 nan 0.000 0.227 32 P C 1.939 179.221 177.300 -0.030 0.000 1.141 32 P CA 2.484 65.566 63.100 -0.031 0.000 0.964 32 P CB -0.281 31.411 31.700 -0.014 0.000 0.784 33 S N -0.146 115.541 115.700 -0.021 0.000 2.390 33 S HA -0.322 4.148 4.470 0.000 0.000 0.234 33 S C 2.104 176.691 174.600 -0.022 0.000 1.063 33 S CA 2.081 60.275 58.200 -0.010 0.000 1.108 33 S CB -1.694 61.510 63.200 0.006 0.000 0.975 33 S HN 0.319 nan 8.310 nan 0.000 0.442 34 A N 1.708 124.499 122.820 -0.048 0.000 1.872 34 A HA 0.223 4.543 4.320 0.000 0.000 0.214 34 A C 2.222 179.773 177.584 -0.056 0.000 1.187 34 A CA 1.303 53.305 52.037 -0.058 0.000 0.614 34 A CB -0.818 18.117 19.000 -0.108 0.000 0.826 34 A HN 0.430 nan 8.150 nan 0.000 0.442 35 L N 0.144 121.329 121.223 -0.064 0.000 2.349 35 L HA -0.155 4.185 4.340 0.000 0.000 0.220 35 L C 2.785 179.633 176.870 -0.037 0.000 1.130 35 L CA 1.074 55.882 54.840 -0.054 0.000 0.791 35 L CB -0.941 41.087 42.059 -0.051 0.000 0.918 35 L HN 0.398 nan 8.230 nan 0.000 0.444 36 A N 0.408 123.210 122.820 -0.029 0.000 1.882 36 A HA -0.364 3.956 4.320 0.000 0.000 0.220 36 A C 2.423 179.996 177.584 -0.018 0.000 1.253 36 A CA 3.089 55.114 52.037 -0.019 0.000 0.664 36 A CB -1.350 17.643 19.000 -0.013 0.000 0.838 36 A HN 0.521 nan 8.150 nan 0.000 0.460 37 T N -3.515 111.028 114.554 -0.018 0.000 3.129 37 T HA 0.399 4.749 4.350 0.000 0.000 0.251 37 T C 0.407 175.095 174.700 -0.019 0.000 1.117 37 T CA -0.142 61.949 62.100 -0.015 0.000 1.034 37 T CB -0.324 68.537 68.868 -0.012 0.000 0.968 37 T HN 0.046 nan 8.240 nan 0.000 0.526 38 L N 2.755 123.962 121.223 -0.026 0.000 2.456 38 L HA 0.507 4.847 4.340 0.000 0.000 0.272 38 L C 0.587 177.439 176.870 -0.029 0.000 1.189 38 L CA 0.585 55.407 54.840 -0.031 0.000 0.846 38 L CB -0.380 41.653 42.059 -0.044 0.000 1.111 38 L HN 0.583 nan 8.230 nan 0.000 0.475 39 N N 2.225 120.909 118.700 -0.027 0.000 2.287 39 N HA 0.430 5.170 4.740 0.000 0.000 0.289 39 N C -0.568 174.927 175.510 -0.025 0.000 1.066 39 N CA -0.746 52.290 53.050 -0.024 0.000 0.841 39 N CB 1.074 39.551 38.487 -0.017 0.000 1.599 39 N HN 0.670 nan 8.380 nan 0.000 0.476 40 Q N 0.077 119.861 119.800 -0.026 0.000 2.369 40 Q HA 0.396 4.736 4.340 0.000 0.000 0.295 40 Q C 1.274 177.263 176.000 -0.018 0.000 1.075 40 Q CA 1.811 57.599 55.803 -0.026 0.000 0.941 40 Q CB 0.171 28.895 28.738 -0.024 0.000 1.260 40 Q HN 1.872 nan 8.270 nan 0.000 0.417 41 G N 2.328 111.118 108.800 -0.017 0.000 2.338 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.296 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.296 41 G C -0.754 174.141 174.900 -0.010 0.000 1.040 41 G CA 0.431 45.524 45.100 -0.011 0.000 1.004 41 G HN 0.532 nan 8.290 nan 0.000 0.509 42 S N -0.533 115.161 115.700 -0.010 0.000 2.536 42 S HA 0.533 5.003 4.470 0.000 0.000 0.271 42 S C -0.663 173.933 174.600 -0.006 0.000 1.134 42 S CA -1.001 57.194 58.200 -0.008 0.000 0.897 42 S CB 1.996 65.190 63.200 -0.011 0.000 1.094 42 S HN 0.315 nan 8.310 nan 0.000 0.473 43 Q N 1.357 121.155 119.800 -0.003 0.000 2.286 43 Q HA 0.605 4.945 4.340 0.000 0.000 0.267 43 Q C -0.370 175.629 176.000 -0.002 0.000 1.028 43 Q CA 0.135 55.938 55.803 -0.000 0.000 0.901 43 Q CB 1.223 29.962 28.738 0.002 0.000 1.183 43 Q HN 0.851 nan 8.270 nan 0.000 0.392 44 A N 3.502 126.321 122.820 -0.002 0.000 2.549 44 A HA 0.714 5.034 4.320 0.000 0.000 0.297 44 A C -0.922 176.660 177.584 -0.004 0.000 1.061 44 A CA -0.821 51.213 52.037 -0.005 0.000 0.690 44 A CB 1.632 20.625 19.000 -0.013 0.000 1.287 44 A HN 0.696 nan 8.150 nan 0.000 0.402 45 R N 0.764 121.262 120.500 -0.003 0.000 2.589 45 R HA 0.775 5.115 4.340 0.000 0.000 0.293 45 R C -1.975 174.321 176.300 -0.006 0.000 0.963 45 R CA -0.517 55.582 56.100 -0.002 0.000 0.905 45 R CB 1.255 31.558 30.300 0.005 0.000 1.144 45 R HN 0.524 nan 8.270 nan 0.000 0.459 46 L N 5.302 126.520 121.223 -0.009 0.000 2.454 46 L HA 0.334 4.674 4.340 0.000 0.000 0.258 46 L C -1.063 175.811 176.870 0.007 0.000 1.025 46 L CA -0.627 54.206 54.840 -0.012 0.000 0.901 46 L CB 1.764 43.803 42.059 -0.034 0.000 1.210 46 L HN 0.565 nan 8.230 nan 0.000 0.457 47 V N 3.398 123.325 119.914 0.021 0.000 2.644 47 V HA 0.126 4.246 4.120 0.000 0.000 0.303 47 V C 0.945 177.080 176.094 0.068 0.000 1.058 47 V CA 1.231 63.541 62.300 0.018 0.000 1.228 47 V CB -0.307 31.522 31.823 0.010 0.000 0.861 47 V HN 0.923 nan 8.190 nan 0.000 0.484 48 T N 2.287 116.858 114.554 0.027 0.000 2.778 48 T HA 0.885 5.235 4.350 0.000 0.000 0.293 48 T C -0.721 173.993 174.700 0.024 0.000 1.144 48 T CA -0.375 61.796 62.100 0.117 0.000 1.010 48 T CB 2.371 71.278 68.868 0.066 0.000 1.325 48 T HN 1.336 nan 8.240 nan 0.000 0.515 49 A N 1.460 124.379 122.820 0.166 0.000 2.437 49 A HA 0.668 4.988 4.320 0.000 0.000 0.293 49 A C -0.508 177.224 177.584 0.247 0.000 1.038 49 A CA -0.879 51.278 52.037 0.201 0.000 0.708 49 A CB 1.245 20.373 19.000 0.212 0.000 1.251 49 A HN 1.317 nan 8.150 nan 0.000 0.409 50 M N 3.061 122.787 119.600 0.211 0.000 2.318 50 M HA 0.803 5.283 4.480 0.000 0.000 0.347 50 M C -1.774 174.629 176.300 0.173 0.000 1.175 50 M CA -0.332 55.040 55.300 0.121 0.000 1.075 50 M CB 1.547 34.196 32.600 0.082 0.000 1.614 50 M HN 0.327 nan 8.290 nan 0.000 0.456 51 V N 5.459 125.454 119.914 0.134 0.000 2.487 51 V HA 0.612 4.732 4.120 0.000 0.000 0.298 51 V C -0.467 175.689 176.094 0.102 0.000 1.028 51 V CA -0.666 61.744 62.300 0.183 0.000 0.860 51 V CB 1.889 33.911 31.823 0.332 0.000 0.991 51 V HN 0.832 nan 8.190 nan 0.000 0.427 52 V N 3.708 123.676 119.914 0.090 0.000 2.769 52 V HA 0.930 5.050 4.120 0.000 0.000 0.312 52 V C -0.381 175.749 176.094 0.059 0.000 1.058 52 V CA -0.758 61.579 62.300 0.062 0.000 0.952 52 V CB 1.908 33.762 31.823 0.052 0.000 1.019 52 V HN 0.904 nan 8.190 nan 0.000 0.445 53 R N 0.165 120.693 120.500 0.047 0.000 2.765 53 R HA 0.270 4.610 4.340 0.000 0.000 0.277 53 R C 0.739 177.058 176.300 0.032 0.000 1.028 53 R CA -0.358 55.767 56.100 0.042 0.000 0.860 53 R CB 1.069 31.399 30.300 0.050 0.000 1.270 53 R HN 0.892 nan 8.270 nan 0.000 0.484 54 E N 1.482 121.699 120.200 0.028 0.000 2.154 54 E HA -0.311 4.039 4.350 0.000 0.000 0.240 54 E C 0.315 176.927 176.600 0.021 0.000 1.059 54 E CA 2.660 59.073 56.400 0.022 0.000 0.954 54 E CB -0.086 29.626 29.700 0.020 0.000 0.842 54 E HN 0.757 nan 8.360 nan 0.000 0.508 55 D N -0.041 120.373 120.400 0.022 0.000 2.325 55 D HA 0.011 4.651 4.640 0.000 0.000 0.225 55 D C -0.110 176.203 176.300 0.021 0.000 1.096 55 D CA 0.367 54.379 54.000 0.020 0.000 0.844 55 D CB -0.069 40.742 40.800 0.019 0.000 0.925 55 D HN 0.108 nan 8.370 nan 0.000 0.513 56 S N -0.952 114.763 115.700 0.025 0.000 2.565 56 S HA 0.609 5.079 4.470 0.000 0.000 0.269 56 S C -0.888 173.725 174.600 0.023 0.000 1.153 56 S CA -1.109 57.105 58.200 0.024 0.000 0.835 56 S CB 2.062 65.282 63.200 0.033 0.000 1.122 56 S HN 0.128 nan 8.310 nan 0.000 0.462 57 M N 2.217 121.823 119.600 0.010 0.000 2.098 57 M HA 0.468 4.948 4.480 0.000 0.000 0.265 57 M C -1.723 174.560 176.300 -0.028 0.000 0.940 57 M CA 0.231 55.536 55.300 0.008 0.000 1.007 57 M CB 1.474 34.086 32.600 0.020 0.000 1.823 57 M HN 0.842 nan 8.290 nan 0.000 0.453 58 T N 4.418 118.924 114.554 -0.080 0.000 2.856 58 T HA 0.647 4.997 4.350 0.000 0.000 0.283 58 T C -0.862 173.624 174.700 -0.356 0.000 1.008 58 T CA -0.617 61.334 62.100 -0.248 0.000 0.997 58 T CB 1.761 70.378 68.868 -0.417 0.000 0.992 58 T HN 0.571 nan 8.240 nan 0.000 0.454 59 L N 2.578 123.568 121.223 -0.387 0.000 2.334 59 L HA 0.614 4.954 4.340 0.000 0.000 0.276 59 L C -1.421 175.192 176.870 -0.429 0.000 1.014 59 L CA -0.951 53.724 54.840 -0.275 0.000 0.815 59 L CB 1.288 43.286 42.059 -0.101 0.000 1.268 59 L HN 0.657 nan 8.230 nan 0.000 0.428 60 Y N 0.838 121.128 120.300 -0.017 0.000 2.354 60 Y HA 0.515 5.065 4.550 -0.000 0.000 0.330 60 Y C 0.564 176.298 175.900 -0.276 0.000 1.011 60 Y CA -0.827 57.158 58.100 -0.192 0.000 1.099 60 Y CB 1.991 40.277 38.460 -0.289 0.000 1.179 60 Y HN 0.540 nan 8.280 nan 0.000 0.442 61 G N 1.756 110.314 108.800 -0.404 0.000 2.547 61 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 61 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 61 G C -1.583 172.579 174.900 -1.230 0.000 1.211 61 G CA -0.352 44.471 45.100 -0.461 0.000 0.950 61 G HN 0.361 nan 8.290 nan 0.000 0.504 62 F N -1.912 117.974 119.950 -0.106 0.000 2.672 62 F HA 0.249 4.776 4.527 -0.000 0.000 0.311 62 F C 1.118 176.877 175.800 -0.068 0.000 1.113 62 F CA -0.814 57.127 58.000 -0.097 0.000 0.996 62 F CB 1.757 40.686 39.000 -0.118 0.000 1.286 62 F HN 0.415 nan 8.300 nan 0.000 0.441 63 S N 0.022 115.775 115.700 0.089 0.000 2.462 63 S HA -0.064 4.406 4.470 0.000 0.000 0.243 63 S C -0.124 174.508 174.600 0.054 0.000 1.003 63 S CA 1.638 59.866 58.200 0.047 0.000 0.970 63 S CB -0.860 62.362 63.200 0.037 0.000 0.762 63 S HN 0.788 nan 8.310 nan 0.000 0.510 64 D N -2.010 118.440 120.400 0.083 0.000 2.769 64 D HA 0.576 5.216 4.640 0.000 0.000 0.309 64 D C 0.406 176.709 176.300 0.006 0.000 1.315 64 D CA -0.174 53.849 54.000 0.037 0.000 0.780 64 D CB 0.434 41.248 40.800 0.024 0.000 1.312 64 D HN -0.069 nan 8.370 nan 0.000 0.437 65 A N 0.379 123.182 122.820 -0.029 0.000 1.830 65 A HA -0.170 4.150 4.320 0.000 0.000 0.214 65 A C 1.770 179.299 177.584 -0.092 0.000 1.218 65 A CA 2.596 54.583 52.037 -0.083 0.000 0.628 65 A CB -1.476 17.496 19.000 -0.047 0.000 0.860 65 A HN 0.834 nan 8.150 nan 0.000 0.454 66 E N -0.566 119.604 120.200 -0.051 0.000 2.446 66 E HA -0.366 3.984 4.350 0.000 0.000 0.248 66 E C 1.949 178.509 176.600 -0.067 0.000 1.081 66 E CA 2.267 58.641 56.400 -0.043 0.000 1.143 66 E CB -0.384 29.307 29.700 -0.015 0.000 1.012 66 E HN 0.672 nan 8.360 nan 0.000 0.487 67 N N -0.088 118.584 118.700 -0.046 0.000 2.000 67 N HA -0.237 4.503 4.740 0.000 0.000 0.198 67 N C 1.978 177.336 175.510 -0.254 0.000 1.057 67 N CA 1.314 54.333 53.050 -0.051 0.000 0.858 67 N CB -0.524 38.011 38.487 0.079 0.000 1.057 67 N HN 0.188 nan 8.380 nan 0.000 0.423 68 R N 1.365 121.593 120.500 -0.453 0.000 2.191 68 R HA -0.237 4.103 4.340 0.000 0.000 0.248 68 R C 1.291 177.304 176.300 -0.478 0.000 1.127 68 R CA 2.267 57.834 56.100 -0.889 0.000 0.943 68 R CB -0.814 29.128 30.300 -0.597 0.000 0.891 68 R HN 0.238 nan 8.270 nan 0.000 0.439 69 D N 0.118 120.350 120.400 -0.280 0.000 2.127 69 D HA -0.204 4.436 4.640 0.000 0.000 0.190 69 D C 1.977 178.202 176.300 -0.125 0.000 1.000 69 D CA 1.591 55.495 54.000 -0.160 0.000 0.839 69 D CB -0.361 40.381 40.800 -0.096 0.000 0.955 69 D HN 0.148 nan 8.370 nan 0.000 0.446 70 L N -0.134 121.024 121.223 -0.107 0.000 2.042 70 L HA -0.113 4.227 4.340 0.000 0.000 0.210 70 L C 2.207 179.033 176.870 -0.075 0.000 1.076 70 L CA 1.177 55.975 54.840 -0.070 0.000 0.749 70 L CB -1.392 40.649 42.059 -0.030 0.000 0.893 70 L HN 0.096 nan 8.230 nan 0.000 0.432 71 F N -0.372 119.412 119.950 -0.276 0.000 2.091 71 F HA -0.276 4.251 4.527 0.000 0.000 0.299 71 F C 2.170 177.864 175.800 -0.177 0.000 1.103 71 F CA 1.407 59.260 58.000 -0.245 0.000 1.228 71 F CB -0.279 38.431 39.000 -0.484 0.000 0.984 71 F HN -0.001 nan 8.300 nan 0.000 0.477 72 L N 1.001 122.121 121.223 -0.172 0.000 1.943 72 L HA -0.155 4.185 4.340 0.000 0.000 0.215 72 L C 2.889 179.609 176.870 -0.250 0.000 1.074 72 L CA 2.083 56.793 54.840 -0.218 0.000 0.759 72 L CB -2.012 40.012 42.059 -0.059 0.000 0.888 72 L HN 0.307 nan 8.230 nan 0.000 0.433 73 A N -0.392 122.339 122.820 -0.149 0.000 1.900 73 A HA -0.345 3.975 4.320 0.000 0.000 0.225 73 A C 2.328 179.824 177.584 -0.148 0.000 1.414 73 A CA 2.852 54.820 52.037 -0.114 0.000 0.702 73 A CB -1.336 17.616 19.000 -0.080 0.000 0.845 73 A HN 0.431 nan 8.150 nan 0.000 0.478 74 L N -1.018 120.094 121.223 -0.185 0.000 1.978 74 L HA -0.254 4.086 4.340 0.000 0.000 0.218 74 L C 2.618 179.352 176.870 -0.227 0.000 1.075 74 L CA 1.899 56.625 54.840 -0.190 0.000 0.767 74 L CB -0.627 41.312 42.059 -0.200 0.000 0.890 74 L HN 0.479 nan 8.230 nan 0.000 0.434 75 L N -0.246 120.755 121.223 -0.371 0.000 2.103 75 L HA -0.342 3.998 4.340 0.000 0.000 0.215 75 L C 2.785 179.557 176.870 -0.164 0.000 1.080 75 L CA 1.770 56.429 54.840 -0.302 0.000 0.764 75 L CB -0.595 41.238 42.059 -0.377 0.000 0.890 75 L HN 0.550 nan 8.230 nan 0.000 0.435 76 S N -0.954 114.661 115.700 -0.141 0.000 2.488 76 S HA -0.095 4.375 4.470 0.000 0.000 0.246 76 S C 0.856 175.416 174.600 -0.066 0.000 0.992 76 S CA 0.416 58.565 58.200 -0.084 0.000 0.963 76 S CB -0.499 62.659 63.200 -0.071 0.000 0.754 76 S HN 0.159 nan 8.310 nan 0.000 0.519 77 V N 0.931 120.800 119.914 -0.075 0.000 3.170 77 V HA 0.440 4.560 4.120 0.000 0.000 0.309 77 V C 0.719 176.785 176.094 -0.047 0.000 1.071 77 V CA -0.730 61.538 62.300 -0.054 0.000 1.063 77 V CB 1.461 33.252 31.823 -0.055 0.000 1.123 77 V HN 0.306 nan 8.190 nan 0.000 0.464 78 S N 0.491 116.171 115.700 -0.034 0.000 2.586 78 S HA 0.548 5.018 4.470 0.000 0.000 0.274 78 S C 1.074 175.657 174.600 -0.027 0.000 1.281 78 S CA 0.553 58.738 58.200 -0.026 0.000 1.035 78 S CB 0.828 64.017 63.200 -0.018 0.000 0.962 78 S HN 1.539 nan 8.310 nan 0.000 0.512 79 G N 1.788 110.574 108.800 -0.023 0.000 2.347 79 G HA2 -0.242 3.718 3.960 0.000 0.000 0.247 79 G HA3 -0.242 3.718 3.960 0.000 0.000 0.247 79 G C 0.324 175.206 174.900 -0.030 0.000 1.037 79 G CA 0.241 45.328 45.100 -0.022 0.000 0.622 79 G HN 1.100 nan 8.290 nan 0.000 0.521 80 V N 2.651 122.539 119.914 -0.043 0.000 2.405 80 V HA 0.660 4.780 4.120 0.000 0.000 0.264 80 V C 1.024 177.077 176.094 -0.068 0.000 1.048 80 V CA 0.672 62.935 62.300 -0.061 0.000 0.966 80 V CB 0.549 32.320 31.823 -0.086 0.000 1.015 80 V HN 1.068 nan 8.190 nan 0.000 0.477 81 G N 7.002 115.771 108.800 -0.051 0.000 2.488 81 G HA2 0.538 4.498 3.960 0.000 0.000 0.318 81 G HA3 0.538 4.498 3.960 0.000 0.000 0.318 81 G C -1.786 173.082 174.900 -0.054 0.000 1.188 81 G CA -0.852 44.227 45.100 -0.035 0.000 0.944 81 G HN 0.527 nan 8.290 nan 0.000 0.495 82 P HA -0.185 nan 4.420 nan 0.000 0.213 82 P C 1.693 178.989 177.300 -0.007 0.000 1.170 82 P CA 0.952 64.052 63.100 0.000 0.000 0.898 82 P CB 0.145 31.944 31.700 0.164 0.000 0.787 83 R N -0.776 119.725 120.500 0.002 0.000 2.179 83 R HA -0.196 4.144 4.340 0.000 0.000 0.238 83 R C 2.410 178.708 176.300 -0.003 0.000 1.119 83 R CA 1.551 57.649 56.100 -0.003 0.000 0.915 83 R CB -1.611 28.704 30.300 0.024 0.000 0.870 83 R HN 0.167 nan 8.270 nan 0.000 0.432 84 L N 0.708 121.927 121.223 -0.006 0.000 1.991 84 L HA -0.284 4.056 4.340 0.000 0.000 0.221 84 L C 2.419 179.286 176.870 -0.003 0.000 1.079 84 L CA 2.339 57.169 54.840 -0.015 0.000 0.778 84 L CB -1.602 40.439 42.059 -0.029 0.000 0.893 84 L HN 0.343 nan 8.230 nan 0.000 0.437 85 A N -0.351 122.466 122.820 -0.006 0.000 1.870 85 A HA -0.360 3.960 4.320 0.000 0.000 0.219 85 A C 2.181 179.870 177.584 0.174 0.000 1.286 85 A CA 3.063 55.125 52.037 0.042 0.000 0.682 85 A CB -0.732 18.208 19.000 -0.100 0.000 0.844 85 A HN 0.532 nan 8.150 nan 0.000 0.460 86 M N -0.965 118.780 119.600 0.240 0.000 2.609 86 M HA -0.340 4.140 4.480 0.000 0.000 0.261 86 M C 2.477 178.806 176.300 0.047 0.000 1.061 86 M CA 2.240 57.599 55.300 0.098 0.000 1.068 86 M CB -2.197 30.363 32.600 -0.068 0.000 1.258 86 M HN 0.638 nan 8.290 nan 0.000 0.471 87 A N 0.167 122.990 122.820 0.006 0.000 1.899 87 A HA -0.337 3.983 4.320 0.000 0.000 0.230 87 A C 2.265 179.826 177.584 -0.037 0.000 1.593 87 A CA 3.828 55.853 52.037 -0.020 0.000 0.728 87 A CB -1.730 17.252 19.000 -0.030 0.000 0.848 87 A HN 0.661 nan 8.150 nan 0.000 0.490 88 T N 0.548 115.076 114.554 -0.043 0.000 2.516 88 T HA -0.241 4.109 4.350 0.000 0.000 0.261 88 T C 1.837 176.519 174.700 -0.030 0.000 1.130 88 T CA 1.796 63.841 62.100 -0.093 0.000 1.193 88 T CB -0.767 68.071 68.868 -0.049 0.000 0.864 88 T HN 0.396 nan 8.240 nan 0.000 0.410 89 L N 0.995 122.257 121.223 0.066 0.000 2.010 89 L HA -0.267 4.073 4.340 0.000 0.000 0.219 89 L C 3.145 180.059 176.870 0.074 0.000 1.077 89 L CA 1.677 56.585 54.840 0.113 0.000 0.773 89 L CB -1.038 41.144 42.059 0.205 0.000 0.892 89 L HN 0.355 nan 8.230 nan 0.000 0.436 90 A N -0.448 122.394 122.820 0.036 0.000 1.903 90 A HA -0.203 4.117 4.320 0.000 0.000 0.219 90 A C 2.290 179.892 177.584 0.030 0.000 1.191 90 A CA 2.460 54.505 52.037 0.013 0.000 0.638 90 A CB -0.901 18.093 19.000 -0.010 0.000 0.823 90 A HN 0.236 nan 8.150 nan 0.000 0.451 91 V N -0.357 119.564 119.914 0.011 0.000 2.249 91 V HA -0.074 4.046 4.120 0.000 0.000 0.239 91 V C 1.022 177.244 176.094 0.214 0.000 1.038 91 V CA 1.189 63.523 62.300 0.056 0.000 1.005 91 V CB -0.800 30.976 31.823 -0.078 0.000 0.646 91 V HN 0.684 nan 8.190 nan 0.000 0.455 92 H N 0.953 120.038 119.070 0.024 0.000 2.580 92 H HA 0.248 4.804 4.556 -0.000 0.000 0.322 92 H C -0.212 175.136 175.328 0.033 0.000 1.082 92 H CA -0.767 55.295 56.048 0.024 0.000 1.383 92 H CB 0.827 30.602 29.762 0.021 0.000 1.450 92 H HN 0.509 nan 8.280 nan 0.000 0.505 93 D N 2.585 123.073 120.400 0.146 0.000 2.289 93 D HA 0.032 4.672 4.640 0.000 0.000 0.266 93 D C 1.212 177.565 176.300 0.087 0.000 1.243 93 D CA -0.042 54.014 54.000 0.093 0.000 1.019 93 D CB 0.208 41.041 40.800 0.055 0.000 1.126 93 D HN 0.490 nan 8.370 nan 0.000 0.541 94 A N 0.107 122.963 122.820 0.060 0.000 1.824 94 A HA 0.212 4.532 4.320 0.000 0.000 0.215 94 A C 2.338 179.940 177.584 0.031 0.000 1.244 94 A CA 2.767 54.831 52.037 0.045 0.000 0.604 94 A CB -1.627 17.392 19.000 0.031 0.000 0.900 94 A HN 0.822 nan 8.150 nan 0.000 0.455 95 A N -0.214 122.616 122.820 0.017 0.000 1.887 95 A HA -0.194 4.126 4.320 0.000 0.000 0.225 95 A C 2.579 180.161 177.584 -0.002 0.000 1.464 95 A CA 3.923 55.963 52.037 0.005 0.000 0.717 95 A CB -1.588 17.411 19.000 -0.001 0.000 0.848 95 A HN 1.561 nan 8.150 nan 0.000 0.477 96 A N -1.012 121.799 122.820 -0.015 0.000 1.859 96 A HA -0.115 4.205 4.320 0.000 0.000 0.218 96 A C 2.155 179.732 177.584 -0.012 0.000 1.209 96 A CA 2.304 54.310 52.037 -0.051 0.000 0.639 96 A CB -1.008 17.917 19.000 -0.126 0.000 0.835 96 A HN 1.027 nan 8.150 nan 0.000 0.450 97 L N -0.364 120.885 121.223 0.043 0.000 1.957 97 L HA -0.268 4.072 4.340 0.000 0.000 0.228 97 L C 2.465 179.360 176.870 0.042 0.000 1.086 97 L CA 2.841 57.731 54.840 0.085 0.000 0.796 97 L CB -1.104 41.012 42.059 0.095 0.000 0.900 97 L HN 0.548 nan 8.230 nan 0.000 0.439 98 R N -1.350 119.167 120.500 0.028 0.000 2.189 98 R HA -0.355 3.985 4.340 0.000 0.000 0.252 98 R C 2.324 178.630 176.300 0.009 0.000 1.134 98 R CA 3.209 59.317 56.100 0.014 0.000 0.954 98 R CB -0.725 29.580 30.300 0.009 0.000 0.890 98 R HN 0.709 nan 8.270 nan 0.000 0.443 99 Q N -0.419 119.383 119.800 0.003 0.000 2.030 99 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 99 Q C 2.249 178.248 176.000 -0.001 0.000 0.986 99 Q CA 2.233 58.033 55.803 -0.004 0.000 0.843 99 Q CB -1.247 27.482 28.738 -0.016 0.000 0.904 99 Q HN 0.693 nan 8.270 nan 0.000 0.420 100 A N 0.699 123.521 122.820 0.004 0.000 1.882 100 A HA -0.048 4.272 4.320 0.000 0.000 0.220 100 A C 1.284 178.877 177.584 0.015 0.000 1.253 100 A CA 1.668 53.714 52.037 0.014 0.000 0.664 100 A CB -0.948 18.080 19.000 0.047 0.000 0.838 100 A HN 0.670 nan 8.150 nan 0.000 0.460 101 L N -2.092 119.141 121.223 0.017 0.000 2.506 101 L HA 0.318 4.658 4.340 0.000 0.000 0.281 101 L C 1.458 178.331 176.870 0.006 0.000 1.228 101 L CA 1.204 56.050 54.840 0.010 0.000 0.850 101 L CB -0.950 41.114 42.059 0.008 0.000 1.110 101 L HN 1.252 nan 8.230 nan 0.000 0.496 102 A N 2.272 125.094 122.820 0.003 0.000 1.254 102 A HA -0.288 4.032 4.320 0.000 0.000 0.221 102 A C 1.464 179.049 177.584 0.001 0.000 0.750 102 A CA 1.346 53.383 52.037 0.001 0.000 1.097 102 A CB -2.242 16.758 19.000 0.001 0.000 1.470 102 A HN 0.796 nan 8.150 nan 0.000 0.723 103 D N -0.109 120.291 120.400 0.000 0.000 2.392 103 D HA 0.356 4.996 4.640 0.000 0.000 0.228 103 D C 1.130 177.431 176.300 0.002 0.000 1.003 103 D CA 1.830 55.829 54.000 -0.001 0.000 0.917 103 D CB -0.892 39.906 40.800 -0.004 0.000 0.890 103 D HN 1.856 nan 8.370 nan 0.000 0.532 104 S N -1.180 114.522 115.700 0.004 0.000 3.309 104 S HA -0.236 4.234 4.470 0.000 0.000 0.373 104 S C 1.057 175.663 174.600 0.009 0.000 1.083 104 S CA 0.928 59.132 58.200 0.007 0.000 1.059 104 S CB -2.353 60.849 63.200 0.004 0.000 0.901 104 S HN 1.127 nan 8.310 nan 0.000 0.505 105 D N 0.440 120.846 120.400 0.010 0.000 2.895 105 D HA 0.308 4.948 4.640 0.000 0.000 0.235 105 D C 1.419 177.733 176.300 0.024 0.000 1.205 105 D CA 0.845 54.853 54.000 0.012 0.000 1.047 105 D CB -0.845 39.958 40.800 0.005 0.000 1.192 105 D HN 0.630 nan 8.370 nan 0.000 0.437 106 V N -0.199 119.728 119.914 0.021 0.000 2.257 106 V HA -0.350 3.770 4.120 0.000 0.000 0.257 106 V C 2.814 178.928 176.094 0.032 0.000 1.077 106 V CA 3.487 65.802 62.300 0.025 0.000 1.063 106 V CB -0.987 30.846 31.823 0.015 0.000 0.664 106 V HN 0.807 nan 8.190 nan 0.000 0.450 107 A N 0.081 122.916 122.820 0.025 0.000 1.882 107 A HA -0.345 3.975 4.320 0.000 0.000 0.220 107 A C 2.458 180.071 177.584 0.047 0.000 1.253 107 A CA 3.899 55.952 52.037 0.027 0.000 0.664 107 A CB -1.634 17.377 19.000 0.018 0.000 0.838 107 A HN 0.892 nan 8.150 nan 0.000 0.460 108 S N 0.193 115.924 115.700 0.051 0.000 2.380 108 S HA -0.257 4.213 4.470 0.000 0.000 0.229 108 S C 1.829 176.549 174.600 0.199 0.000 1.050 108 S CA 1.792 60.047 58.200 0.091 0.000 1.100 108 S CB -0.931 62.291 63.200 0.036 0.000 0.984 108 S HN 0.476 nan 8.310 nan 0.000 0.434 109 L N 1.252 122.565 121.223 0.151 0.000 1.941 109 L HA -0.241 4.099 4.340 0.000 0.000 0.224 109 L C 2.765 179.668 176.870 0.055 0.000 1.081 109 L CA 1.953 56.860 54.840 0.111 0.000 0.784 109 L CB -1.932 40.159 42.059 0.053 0.000 0.894 109 L HN 0.333 nan 8.230 nan 0.000 0.436 110 T N -0.508 114.068 114.554 0.037 0.000 2.780 110 T HA -0.415 3.935 4.350 0.000 0.000 0.255 110 T C 2.087 176.797 174.700 0.016 0.000 1.065 110 T CA 2.714 64.825 62.100 0.019 0.000 1.155 110 T CB -1.018 67.864 68.868 0.023 0.000 0.837 110 T HN 0.577 nan 8.240 nan 0.000 0.479 111 R N 0.837 121.367 120.500 0.049 0.000 2.407 111 R HA 0.100 4.440 4.340 0.000 0.000 0.241 111 R C 1.203 177.505 176.300 0.002 0.000 1.180 111 R CA 1.305 57.439 56.100 0.056 0.000 1.048 111 R CB -1.563 28.825 30.300 0.146 0.000 0.847 111 R HN 0.477 nan 8.270 nan 0.000 0.488 112 V N 1.140 121.023 119.914 -0.051 0.000 2.644 112 V HA 0.327 4.447 4.120 0.000 0.000 0.295 112 V C -2.108 173.957 176.094 -0.049 0.000 1.053 112 V CA -2.272 59.972 62.300 -0.093 0.000 0.987 112 V CB 1.932 33.663 31.823 -0.154 0.000 1.006 112 V HN 0.230 nan 8.190 nan 0.000 0.472 113 P HA 0.149 nan 4.420 nan 0.000 0.274 113 P C 0.763 178.046 177.300 -0.027 0.000 1.264 113 P CA 0.458 63.543 63.100 -0.026 0.000 0.795 113 P CB 0.281 31.968 31.700 -0.022 0.000 1.064 114 G N 0.078 108.867 108.800 -0.018 0.000 2.467 114 G HA2 -0.221 3.739 3.960 0.000 0.000 0.302 114 G HA3 -0.221 3.739 3.960 0.000 0.000 0.302 114 G C -0.026 174.861 174.900 -0.022 0.000 0.930 114 G CA 0.200 45.289 45.100 -0.017 0.000 1.008 114 G HN 0.471 nan 8.290 nan 0.000 0.512 115 I N 0.721 121.278 120.570 -0.021 0.000 2.714 115 I HA 0.237 4.407 4.170 0.000 0.000 0.274 115 I C 1.113 177.223 176.117 -0.013 0.000 1.261 115 I CA -0.081 61.205 61.300 -0.022 0.000 1.008 115 I CB 0.613 38.592 38.000 -0.035 0.000 1.289 115 I HN 0.210 nan 8.210 nan 0.000 0.529 116 G N 2.583 111.377 108.800 -0.010 0.000 2.516 116 G HA2 0.383 4.343 3.960 0.000 0.000 0.276 116 G HA3 0.383 4.343 3.960 0.000 0.000 0.276 116 G C 1.092 175.990 174.900 -0.003 0.000 1.390 116 G CA 0.594 45.691 45.100 -0.005 0.000 1.050 116 G HN 0.535 nan 8.290 nan 0.000 0.519 117 R N -0.376 120.123 120.500 -0.001 0.000 2.055 117 R HA -0.040 4.300 4.340 0.000 0.000 0.228 117 R C 2.546 178.845 176.300 -0.001 0.000 1.143 117 R CA 2.081 58.181 56.100 0.001 0.000 0.945 117 R CB -1.533 28.767 30.300 0.002 0.000 0.841 117 R HN 0.760 nan 8.270 nan 0.000 0.429 118 R N 0.074 120.573 120.500 -0.002 0.000 2.159 118 R HA -0.155 4.185 4.340 0.000 0.000 0.249 118 R C 2.568 178.864 176.300 -0.006 0.000 1.136 118 R CA 1.911 58.009 56.100 -0.004 0.000 0.951 118 R CB -1.604 28.693 30.300 -0.004 0.000 0.876 118 R HN 0.469 nan 8.270 nan 0.000 0.440 119 G N 1.278 110.074 108.800 -0.008 0.000 2.639 119 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 119 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 119 G C 1.796 176.690 174.900 -0.010 0.000 1.267 119 G CA 1.858 46.951 45.100 -0.011 0.000 0.801 119 G HN 0.555 nan 8.290 nan 0.000 0.592 120 A N 0.733 123.549 122.820 -0.006 0.000 1.894 120 A HA -0.278 4.042 4.320 0.000 0.000 0.220 120 A C 2.133 179.717 177.584 -0.001 0.000 1.237 120 A CA 2.678 54.715 52.037 -0.001 0.000 0.660 120 A CB -0.914 18.089 19.000 0.006 0.000 0.835 120 A HN 0.484 nan 8.150 nan 0.000 0.461 121 E N -0.985 119.214 120.200 -0.001 0.000 2.068 121 E HA -0.262 4.088 4.350 0.000 0.000 0.207 121 E C 2.284 178.882 176.600 -0.004 0.000 1.032 121 E CA 2.057 58.456 56.400 -0.001 0.000 0.839 121 E CB -0.164 29.535 29.700 -0.001 0.000 0.758 121 E HN 0.598 nan 8.360 nan 0.000 0.457 122 R N 0.003 120.499 120.500 -0.006 0.000 2.113 122 R HA -0.183 4.157 4.340 0.000 0.000 0.231 122 R C 2.458 178.751 176.300 -0.011 0.000 1.129 122 R CA 1.998 58.092 56.100 -0.009 0.000 0.915 122 R CB -0.617 29.676 30.300 -0.012 0.000 0.837 122 R HN 0.228 nan 8.270 nan 0.000 0.430 123 I N 0.466 121.028 120.570 -0.014 0.000 2.103 123 I HA -0.410 3.760 4.170 0.000 0.000 0.241 123 I C 2.382 178.493 176.117 -0.010 0.000 1.036 123 I CA 1.885 63.175 61.300 -0.016 0.000 1.300 123 I CB -1.022 36.969 38.000 -0.014 0.000 1.010 123 I HN 0.100 nan 8.210 nan 0.000 0.406 124 V N 1.057 120.968 119.914 -0.004 0.000 2.220 124 V HA -0.323 3.797 4.120 0.000 0.000 0.250 124 V C 2.541 178.633 176.094 -0.004 0.000 1.056 124 V CA 2.394 64.694 62.300 -0.001 0.000 1.016 124 V CB -0.878 30.946 31.823 0.002 0.000 0.639 124 V HN 0.450 nan 8.190 nan 0.000 0.446 125 L N 0.094 121.314 121.223 -0.004 0.000 2.051 125 L HA -0.204 4.136 4.340 0.000 0.000 0.214 125 L C 2.394 179.259 176.870 -0.008 0.000 1.076 125 L CA 2.096 56.933 54.840 -0.005 0.000 0.758 125 L CB -0.951 41.105 42.059 -0.005 0.000 0.890 125 L HN 0.304 nan 8.230 nan 0.000 0.433 126 E N -0.032 120.161 120.200 -0.011 0.000 2.049 126 E HA -0.175 4.175 4.350 0.000 0.000 0.198 126 E C 1.639 178.230 176.600 -0.015 0.000 1.007 126 E CA 2.092 58.483 56.400 -0.014 0.000 0.809 126 E CB -0.327 29.361 29.700 -0.020 0.000 0.749 126 E HN 0.598 nan 8.360 nan 0.000 0.450 127 L N -1.994 119.221 121.223 -0.014 0.000 2.617 127 L HA 0.389 4.729 4.340 0.000 0.000 0.193 127 L C 1.807 178.672 176.870 -0.008 0.000 1.655 127 L CA 0.205 55.037 54.840 -0.013 0.000 3.079 127 L CB -0.768 41.282 42.059 -0.016 0.000 2.896 127 L HN 0.138 nan 8.230 nan 0.000 0.876 128 A N 0.449 123.265 122.820 -0.006 0.000 1.282 128 A HA -0.467 3.853 4.320 0.000 0.000 0.226 128 A C 1.589 179.171 177.584 -0.003 0.000 0.465 128 A CA 2.214 54.250 52.037 -0.003 0.000 1.095 128 A CB -2.459 16.540 19.000 -0.002 0.000 1.470 128 A HN 0.812 nan 8.150 nan 0.000 0.723 129 D N -0.515 119.882 120.400 -0.004 0.000 2.106 129 D HA -0.167 4.473 4.640 0.000 0.000 0.191 129 D C 1.312 177.610 176.300 -0.003 0.000 0.997 129 D CA 2.084 56.082 54.000 -0.003 0.000 0.834 129 D CB -0.090 40.708 40.800 -0.003 0.000 0.956 129 D HN 0.472 nan 8.370 nan 0.000 0.448 130 K N -0.441 119.955 120.400 -0.006 0.000 3.387 130 K HA 0.085 4.405 4.320 0.000 0.000 0.300 130 K C -0.339 176.257 176.600 -0.006 0.000 0.980 130 K CA 0.186 56.469 56.287 -0.006 0.000 1.098 130 K CB -0.594 31.900 32.500 -0.010 0.000 1.227 130 K HN 0.197 nan 8.250 nan 0.000 0.367 131 V N -2.180 117.732 119.914 -0.004 0.000 3.406 131 V HA 0.139 4.259 4.120 0.000 0.000 0.266 131 V C 1.231 177.324 176.094 -0.001 0.000 1.697 131 V CA 0.396 62.695 62.300 -0.003 0.000 1.046 131 V CB 0.758 32.580 31.823 -0.002 0.000 0.879 131 V HN 0.390 nan 8.190 nan 0.000 0.399 132 G N 1.332 110.131 108.800 -0.001 0.000 2.695 132 G HA2 0.162 4.122 3.960 0.000 0.000 0.219 132 G HA3 0.162 4.122 3.960 0.000 0.000 0.219 132 G C -0.487 174.414 174.900 0.001 0.000 1.295 132 G CA 0.875 45.975 45.100 0.000 0.000 0.882 132 G HN 0.444 nan 8.290 nan 0.000 0.570 133 P HA -0.008 nan 4.420 nan 0.000 0.211 133 P C 0.985 178.286 177.300 0.003 0.000 0.969 133 P CA 0.687 63.788 63.100 0.003 0.000 0.938 133 P CB -0.635 31.066 31.700 0.003 0.000 0.603 149 A N 0.702 123.524 122.820 0.004 0.000 1.983 149 A HA 0.261 4.581 4.320 0.000 0.000 0.207 149 A C 1.827 179.414 177.584 0.004 0.000 1.412 149 A CA 0.724 52.764 52.037 0.004 0.000 0.750 149 A CB -0.476 18.526 19.000 0.004 0.000 1.047 149 A HN -0.034 nan 8.150 nan 0.000 0.504 150 V N 1.376 121.292 119.914 0.004 0.000 2.828 150 V HA -0.160 3.960 4.120 0.000 0.000 0.260 150 V C 1.257 177.354 176.094 0.005 0.000 1.101 150 V CA 1.815 64.118 62.300 0.004 0.000 1.123 150 V CB -1.377 30.448 31.823 0.003 0.000 0.704 150 V HN 0.707 nan 8.190 nan 0.000 0.493 151 R N 0.380 120.884 120.500 0.006 0.000 2.860 151 R HA 0.636 4.976 4.340 0.000 0.000 0.282 151 R C 0.512 176.817 176.300 0.008 0.000 1.408 151 R CA 0.398 56.502 56.100 0.007 0.000 1.636 151 R CB 0.473 30.778 30.300 0.007 0.000 1.187 151 R HN 0.087 nan 8.270 nan 0.000 0.611 152 G N -0.222 108.582 108.800 0.008 0.000 4.474 152 G HA2 -0.125 3.835 3.960 0.000 0.000 0.202 152 G HA3 -0.125 3.835 3.960 0.000 0.000 0.202 152 G C 0.636 175.541 174.900 0.007 0.000 0.708 152 G CA 0.233 45.338 45.100 0.008 0.000 0.806 152 G HN 0.431 nan 8.290 nan 0.000 0.508 153 S N -0.153 115.550 115.700 0.006 0.000 2.807 153 S HA 0.138 4.608 4.470 0.000 0.000 0.247 153 S C 1.663 176.264 174.600 0.001 0.000 1.078 153 S CA 0.912 59.114 58.200 0.003 0.000 0.867 153 S CB 0.013 63.214 63.200 0.002 0.000 0.797 153 S HN 0.272 nan 8.310 nan 0.000 0.515 154 V N 3.108 123.023 119.914 0.002 0.000 3.546 154 V HA 0.083 4.203 4.120 0.000 0.000 0.272 154 V C 1.709 177.806 176.094 0.006 0.000 1.228 154 V CA 1.165 63.465 62.300 -0.000 0.000 1.184 154 V CB -0.568 31.256 31.823 0.002 0.000 0.886 154 V HN 0.588 nan 8.190 nan 0.000 0.508 155 V N -2.243 117.676 119.914 0.010 0.000 3.141 155 V HA 0.208 4.328 4.120 0.000 0.000 0.225 155 V C 1.823 177.927 176.094 0.017 0.000 1.352 155 V CA 0.778 63.090 62.300 0.020 0.000 1.316 155 V CB 0.483 32.319 31.823 0.021 0.000 1.126 155 V HN 0.320 nan 8.190 nan 0.000 0.493 156 E N 0.725 120.931 120.200 0.010 0.000 2.171 156 E HA -0.192 4.158 4.350 0.000 0.000 0.197 156 E C 2.078 178.680 176.600 0.004 0.000 0.997 156 E CA 1.796 58.201 56.400 0.008 0.000 0.810 156 E CB -0.116 29.587 29.700 0.006 0.000 0.738 156 E HN 0.801 nan 8.360 nan 0.000 0.467 157 A N 0.528 123.345 122.820 -0.005 0.000 1.874 157 A HA -0.106 4.214 4.320 0.000 0.000 0.214 157 A C 1.956 179.522 177.584 -0.030 0.000 1.189 157 A CA 0.497 52.522 52.037 -0.020 0.000 0.615 157 A CB -0.360 18.621 19.000 -0.032 0.000 0.830 157 A HN 0.130 nan 8.150 nan 0.000 0.443 158 L N 0.479 121.687 121.223 -0.025 0.000 1.965 158 L HA -0.264 4.076 4.340 0.000 0.000 0.226 158 L C 2.761 179.645 176.870 0.023 0.000 1.083 158 L CA 2.552 57.377 54.840 -0.025 0.000 0.790 158 L CB -1.939 40.157 42.059 0.060 0.000 0.898 158 L HN 0.372 nan 8.230 nan 0.000 0.439 159 V N -0.400 119.548 119.914 0.057 0.000 2.370 159 V HA -0.247 3.873 4.120 0.000 0.000 0.252 159 V C 2.659 178.775 176.094 0.038 0.000 1.068 159 V CA 1.834 64.172 62.300 0.063 0.000 1.061 159 V CB -2.039 29.811 31.823 0.046 0.000 0.656 159 V HN 0.549 nan 8.190 nan 0.000 0.455 160 G N 0.904 109.712 108.800 0.014 0.000 2.459 160 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 160 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 160 G C 1.506 176.406 174.900 -0.000 0.000 1.183 160 G CA 1.512 46.614 45.100 0.004 0.000 0.776 160 G HN 0.527 nan 8.290 nan 0.000 0.552 161 L N 0.084 121.295 121.223 -0.021 0.000 1.970 161 L HA 0.182 4.522 4.340 0.000 0.000 0.212 161 L C 2.565 179.445 176.870 0.016 0.000 1.071 161 L CA 1.947 56.768 54.840 -0.032 0.000 0.751 161 L CB -0.412 41.583 42.059 -0.108 0.000 0.889 161 L HN 0.449 nan 8.230 nan 0.000 0.432 162 G N -3.656 105.181 108.800 0.061 0.000 3.897 162 G HA2 -0.051 3.909 3.960 0.000 0.000 0.207 162 G HA3 -0.051 3.909 3.960 0.000 0.000 0.207 162 G C 0.058 175.096 174.900 0.231 0.000 0.872 162 G CA -0.630 44.543 45.100 0.122 0.000 0.872 162 G HN -0.039 nan 8.290 nan 0.000 0.442 163 F N 2.508 122.458 119.950 -0.001 0.000 2.637 163 F HA 0.420 4.947 4.527 0.000 0.000 0.372 163 F C 1.293 177.092 175.800 -0.001 0.000 1.107 163 F CA -0.171 57.829 58.000 -0.001 0.000 1.325 163 F CB 0.533 39.533 39.000 -0.001 0.000 1.016 163 F HN 0.285 nan 8.300 nan 0.000 0.593 164 A N 4.043 126.906 122.820 0.072 0.000 2.451 164 A HA 0.497 4.817 4.320 0.000 0.000 0.266 164 A C 1.252 178.859 177.584 0.039 0.000 1.119 164 A CA 0.005 52.060 52.037 0.029 0.000 0.786 164 A CB -0.031 18.953 19.000 -0.028 0.000 1.061 164 A HN 1.096 nan 8.150 nan 0.000 0.503 165 A N 3.401 126.248 122.820 0.045 0.000 2.001 165 A HA -0.299 4.021 4.320 0.000 0.000 0.224 165 A C 2.050 179.650 177.584 0.026 0.000 1.203 165 A CA 2.647 54.708 52.037 0.040 0.000 0.667 165 A CB -0.519 18.498 19.000 0.028 0.000 0.823 165 A HN 0.882 nan 8.150 nan 0.000 0.473 166 K N -0.782 119.622 120.400 0.007 0.000 1.991 166 K HA -0.154 4.166 4.320 0.000 0.000 0.212 166 K C 2.304 178.897 176.600 -0.010 0.000 1.049 166 K CA 1.662 57.945 56.287 -0.006 0.000 0.932 166 K CB -0.319 32.169 32.500 -0.020 0.000 0.717 166 K HN 0.407 nan 8.250 nan 0.000 0.441 167 Q N -0.050 119.730 119.800 -0.034 0.000 2.187 167 Q HA 0.117 4.457 4.340 0.000 0.000 0.199 167 Q C 2.097 178.108 176.000 0.018 0.000 0.957 167 Q CA 1.295 57.070 55.803 -0.046 0.000 0.857 167 Q CB -0.119 28.531 28.738 -0.146 0.000 0.929 167 Q HN 0.331 nan 8.270 nan 0.000 0.453 168 A N 0.884 123.746 122.820 0.070 0.000 1.841 168 A HA -0.248 4.072 4.320 0.000 0.000 0.216 168 A C 2.008 179.641 177.584 0.080 0.000 1.199 168 A CA 1.866 53.988 52.037 0.143 0.000 0.621 168 A CB -0.792 18.301 19.000 0.155 0.000 0.835 168 A HN 0.437 nan 8.150 nan 0.000 0.445 169 E N -0.311 119.921 120.200 0.052 0.000 2.169 169 E HA -0.228 4.122 4.350 0.000 0.000 0.202 169 E C 0.680 177.297 176.600 0.028 0.000 1.016 169 E CA 1.506 57.926 56.400 0.034 0.000 0.817 169 E CB 0.017 29.731 29.700 0.023 0.000 0.736 169 E HN 0.656 nan 8.360 nan 0.000 0.462 170 E N -1.729 118.486 120.200 0.025 0.000 2.167 170 E HA 0.389 4.739 4.350 0.000 0.000 0.247 170 E C -0.411 176.205 176.600 0.027 0.000 0.961 170 E CA 0.315 56.727 56.400 0.019 0.000 0.797 170 E CB 0.812 30.516 29.700 0.006 0.000 1.182 170 E HN 0.171 nan 8.360 nan 0.000 0.437 171 A N 2.560 125.402 122.820 0.037 0.000 1.902 171 A HA -0.083 4.237 4.320 0.000 0.000 0.171 171 A C 1.622 179.232 177.584 0.043 0.000 2.094 171 A CA 0.428 52.494 52.037 0.048 0.000 1.626 171 A CB -0.630 18.421 19.000 0.085 0.000 1.568 171 A HN 0.485 nan 8.150 nan 0.000 0.280 172 T N -0.085 114.494 114.554 0.042 0.000 2.612 172 T HA -0.135 4.215 4.350 0.000 0.000 0.259 172 T C 1.441 176.154 174.700 0.022 0.000 1.065 172 T CA 2.464 64.583 62.100 0.031 0.000 1.167 172 T CB -0.539 68.346 68.868 0.029 0.000 0.863 172 T HN 0.282 nan 8.240 nan 0.000 0.407 173 D N 0.382 120.794 120.400 0.020 0.000 2.220 173 D HA -0.165 4.475 4.640 0.000 0.000 0.198 173 D C 2.148 178.456 176.300 0.014 0.000 1.001 173 D CA 1.644 55.653 54.000 0.015 0.000 0.875 173 D CB -0.219 40.588 40.800 0.013 0.000 0.921 173 D HN 0.598 nan 8.370 nan 0.000 0.454 174 Q N -0.004 119.806 119.800 0.017 0.000 1.900 174 Q HA -0.238 4.102 4.340 0.000 0.000 0.219 174 Q C 2.144 178.152 176.000 0.014 0.000 1.012 174 Q CA 3.121 58.933 55.803 0.015 0.000 0.876 174 Q CB -0.299 28.451 28.738 0.019 0.000 0.952 174 Q HN 0.275 nan 8.270 nan 0.000 0.419 175 V N 0.705 120.628 119.914 0.015 0.000 2.282 175 V HA -0.269 3.851 4.120 0.000 0.000 0.249 175 V C 2.323 178.423 176.094 0.010 0.000 1.057 175 V CA 1.658 63.965 62.300 0.012 0.000 1.032 175 V CB -1.888 29.943 31.823 0.013 0.000 0.645 175 V HN 0.637 nan 8.190 nan 0.000 0.447 176 L N 3.010 124.240 121.223 0.011 0.000 2.091 176 L HA -0.355 3.985 4.340 0.000 0.000 0.246 176 L C 1.944 178.818 176.870 0.007 0.000 1.105 176 L CA 2.963 57.808 54.840 0.009 0.000 0.840 176 L CB -1.855 40.209 42.059 0.010 0.000 0.938 176 L HN 0.469 nan 8.230 nan 0.000 0.443 177 D N 0.027 120.431 120.400 0.007 0.000 2.311 177 D HA 0.029 4.669 4.640 0.000 0.000 0.212 177 D C 1.460 177.763 176.300 0.005 0.000 0.972 177 D CA 1.245 55.249 54.000 0.006 0.000 0.887 177 D CB -0.613 40.190 40.800 0.006 0.000 0.915 177 D HN 0.625 nan 8.370 nan 0.000 0.497 178 G N 0.334 109.138 108.800 0.006 0.000 3.636 178 G HA2 0.393 4.353 3.960 0.000 0.000 0.260 178 G HA3 0.393 4.353 3.960 0.000 0.000 0.260 178 G C -0.278 174.625 174.900 0.005 0.000 1.014 178 G CA 0.016 45.120 45.100 0.006 0.000 1.797 178 G HN 0.294 nan 8.290 nan 0.000 0.637 188 T N -0.649 113.904 114.554 -0.001 0.000 2.802 188 T HA -0.240 4.110 4.350 0.000 0.000 0.269 188 T C 2.130 176.827 174.700 -0.005 0.000 1.062 188 T CA 2.419 64.517 62.100 -0.002 0.000 1.133 188 T CB -0.631 68.236 68.868 -0.002 0.000 0.852 188 T HN 1.276 nan 8.240 nan 0.000 0.485 189 S N 2.531 118.228 115.700 -0.006 0.000 2.311 189 S HA -0.137 4.333 4.470 0.000 0.000 0.209 189 S C 2.368 176.962 174.600 -0.009 0.000 1.029 189 S CA 1.319 59.514 58.200 -0.009 0.000 0.968 189 S CB -1.159 62.036 63.200 -0.009 0.000 0.946 189 S HN 0.698 nan 8.310 nan 0.000 0.450 190 S N 3.050 118.747 115.700 -0.006 0.000 2.400 190 S HA -0.202 4.268 4.470 0.000 0.000 0.234 190 S C 2.078 176.675 174.600 -0.004 0.000 1.049 190 S CA 1.831 60.028 58.200 -0.005 0.000 1.039 190 S CB -1.409 61.790 63.200 -0.003 0.000 0.856 190 S HN 1.021 nan 8.310 nan 0.000 0.465 191 A N 2.189 125.007 122.820 -0.003 0.000 1.851 191 A HA 0.019 4.339 4.320 0.000 0.000 0.216 191 A C 2.392 179.974 177.584 -0.004 0.000 1.195 191 A CA 1.721 53.757 52.037 -0.001 0.000 0.622 191 A CB -1.029 17.971 19.000 -0.000 0.000 0.831 191 A HN 0.539 nan 8.150 nan 0.000 0.444 192 L N 0.486 121.703 121.223 -0.010 0.000 1.988 192 L HA -0.153 4.187 4.340 0.000 0.000 0.207 192 L C 2.701 179.557 176.870 -0.023 0.000 1.071 192 L CA 2.694 57.523 54.840 -0.018 0.000 0.744 192 L CB -1.194 40.850 42.059 -0.026 0.000 0.893 192 L HN 0.693 nan 8.230 nan 0.000 0.433 193 R N 0.489 120.976 120.500 -0.022 0.000 2.303 193 R HA -0.068 4.272 4.340 0.000 0.000 0.225 193 R C 1.409 177.701 176.300 -0.013 0.000 1.114 193 R CA 1.478 57.565 56.100 -0.022 0.000 1.007 193 R CB -0.830 29.459 30.300 -0.019 0.000 0.861 193 R HN 0.302 nan 8.270 nan 0.000 0.471 194 A N -0.658 122.158 122.820 -0.008 0.000 2.348 194 A HA 0.624 4.944 4.320 0.000 0.000 0.224 194 A C 1.765 179.353 177.584 0.006 0.000 1.227 194 A CA 0.213 52.250 52.037 0.000 0.000 0.885 194 A CB 0.199 19.200 19.000 0.001 0.000 0.933 194 A HN 0.450 nan 8.150 nan 0.000 0.506 195 A N -0.461 122.361 122.820 0.002 0.000 2.138 195 A HA 0.376 4.696 4.320 0.000 0.000 0.203 195 A C 1.639 179.231 177.584 0.013 0.000 1.286 195 A CA 0.789 52.835 52.037 0.015 0.000 0.929 195 A CB -0.255 18.752 19.000 0.010 0.000 0.975 195 A HN 0.743 nan 8.150 nan 0.000 0.480 196 L N -0.839 120.372 121.223 -0.019 0.000 2.375 196 L HA 0.177 4.517 4.340 0.000 0.000 0.215 196 L C 1.777 178.641 176.870 -0.010 0.000 1.108 196 L CA 2.112 56.923 54.840 -0.049 0.000 0.830 196 L CB -1.030 40.978 42.059 -0.085 0.000 0.959 196 L HN 0.198 nan 8.230 nan 0.000 0.457 197 S N -0.947 114.755 115.700 0.003 0.000 2.524 197 S HA 0.212 4.682 4.470 0.000 0.000 0.216 197 S C 1.248 175.865 174.600 0.028 0.000 0.987 197 S CA 0.058 58.265 58.200 0.012 0.000 0.909 197 S CB -0.335 62.869 63.200 0.005 0.000 0.781 197 S HN 0.301 nan 8.310 nan 0.000 0.521 198 L N 0.795 122.041 121.223 0.038 0.000 3.017 198 L HA 0.576 4.916 4.340 0.000 0.000 0.255 198 L C 0.718 177.634 176.870 0.076 0.000 1.247 198 L CA 0.407 55.275 54.840 0.046 0.000 1.038 198 L CB 0.178 42.259 42.059 0.036 0.000 1.380 198 L HN 0.291 nan 8.230 nan 0.000 0.548 199 L N -2.525 118.765 121.223 0.113 0.000 2.966 199 L HA 0.289 4.629 4.340 0.000 0.000 0.262 199 L C 2.097 179.088 176.870 0.203 0.000 1.068 199 L CA 0.509 55.467 54.840 0.196 0.000 1.004 199 L CB 0.205 42.507 42.059 0.405 0.000 1.629 199 L HN 0.254 nan 8.230 nan 0.000 0.542 200 G N 0.141 109.039 108.800 0.163 0.000 2.422 200 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 200 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 200 G C 0.938 175.888 174.900 0.082 0.000 1.140 200 G CA 1.084 46.265 45.100 0.135 0.000 0.775 200 G HN 0.236 nan 8.290 nan 0.000 0.545 201 K N -1.413 119.025 120.400 0.064 0.000 3.860 201 K HA -0.244 4.076 4.320 0.000 0.000 0.215 201 K C 0.759 177.377 176.600 0.030 0.000 0.729 201 K CA 2.097 58.408 56.287 0.040 0.000 0.634 201 K CB -1.986 30.534 32.500 0.033 0.000 0.774 201 K HN 0.230 nan 8.250 nan 0.000 0.793 202 T N 4.150 118.719 114.554 0.025 0.000 2.656 202 T HA -0.075 4.275 4.350 0.000 0.000 0.263 202 T C 0.496 175.209 174.700 0.022 0.000 1.017 202 T CA 0.594 62.705 62.100 0.019 0.000 1.216 202 T CB -0.494 68.384 68.868 0.017 0.000 0.989 202 T HN 0.279 nan 8.240 nan 0.000 0.507 203 R N 0.000 120.510 120.500 0.017 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.109 56.100 0.016 0.000 0.921 203 R CB 0.000 30.308 30.300 0.013 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535