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 3bf7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLNIRAQTA QNQHNNSPIV LVHGLFGSLD NLGVLARDLV NDHNIIQVDV DATA SEQUENCE RNHGLSPREP VMNYPAMAQD LVDTLDALQI DKATFIGHSM GGKAVMALTA DATA SEQUENCE LAPDRIDKLV AIDIAPVDYH VRRHDEIFAA INAVSESDAQ TRQQAAAIMR DATA SEQUENCE QHLNEEGVIQ FLLKSFVDGE WRFNVPVLWD QYPHIVGWEK IPAWDHPALF DATA SEQUENCE IPGGNSPYVS EQYRDDLLAQ FPQARAHVIA GAGHWVHAEK PDAVLRAIRR DATA SEQUENCE YLND 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 2.375 122.796 120.400 0.036 0.000 2.322 2 K HA 0.655 4.970 4.320 -0.008 0.000 0.283 2 K C -0.992 175.637 176.600 0.049 0.000 1.042 2 K CA -0.325 55.987 56.287 0.041 0.000 0.958 2 K CB 0.848 33.370 32.500 0.036 0.000 0.984 2 K HN 0.518 nan 8.250 nan 0.000 0.473 3 L N 1.872 123.129 121.223 0.057 0.000 2.387 3 L HA 0.255 4.590 4.340 -0.008 0.000 0.266 3 L C 0.352 177.263 176.870 0.068 0.000 1.059 3 L CA -1.085 53.797 54.840 0.069 0.000 0.801 3 L CB 0.757 42.863 42.059 0.078 0.000 1.223 3 L HN 0.604 nan 8.230 nan 0.000 0.456 4 N N 1.704 120.452 118.700 0.080 0.000 2.497 4 N HA 0.448 5.183 4.740 -0.008 0.000 0.271 4 N C -0.931 174.625 175.510 0.077 0.000 1.142 4 N CA -0.178 52.916 53.050 0.073 0.000 0.965 4 N CB 0.522 39.057 38.487 0.081 0.000 1.077 4 N HN 0.518 nan 8.380 nan 0.000 0.462 5 I N -0.881 119.725 120.570 0.060 0.000 3.074 5 I HA 0.623 4.788 4.170 -0.008 0.000 0.310 5 I C -0.995 175.148 176.117 0.045 0.000 1.153 5 I CA -1.284 60.050 61.300 0.056 0.000 0.993 5 I CB 2.324 40.350 38.000 0.045 0.000 1.237 5 I HN 0.448 nan 8.210 nan 0.000 0.443 6 R N 2.838 123.363 120.500 0.041 0.000 2.473 6 R HA 0.811 5.146 4.340 -0.008 0.000 0.303 6 R C -1.566 174.748 176.300 0.023 0.000 1.002 6 R CA -0.365 55.754 56.100 0.032 0.000 0.884 6 R CB 1.833 32.155 30.300 0.036 0.000 1.173 6 R HN 0.985 nan 8.270 nan 0.000 0.464 7 A N 3.938 126.768 122.820 0.017 0.000 2.337 7 A HA 0.541 4.856 4.320 -0.008 0.000 0.329 7 A C -1.010 176.581 177.584 0.011 0.000 1.146 7 A CA -0.633 51.411 52.037 0.011 0.000 0.800 7 A CB 1.548 20.553 19.000 0.009 0.000 1.220 7 A HN 0.740 nan 8.150 nan 0.000 0.472 8 Q N 0.698 120.504 119.800 0.010 0.000 2.323 8 Q HA 0.435 4.770 4.340 -0.008 0.000 0.271 8 Q C -1.021 174.988 176.000 0.015 0.000 1.048 8 Q CA -0.618 55.193 55.803 0.013 0.000 0.792 8 Q CB 2.376 31.122 28.738 0.015 0.000 1.280 8 Q HN 0.714 nan 8.270 nan 0.000 0.441 9 T N 1.411 115.975 114.554 0.015 0.000 2.897 9 T HA 0.360 4.705 4.350 -0.008 0.000 0.294 9 T C 0.164 174.878 174.700 0.023 0.000 1.004 9 T CA -0.378 61.732 62.100 0.017 0.000 1.106 9 T CB 0.890 69.766 68.868 0.013 0.000 0.949 9 T HN 0.666 nan 8.240 nan 0.000 0.520 10 A N 2.766 125.603 122.820 0.028 0.000 2.565 10 A HA 0.045 4.360 4.320 -0.008 0.000 0.237 10 A C 1.338 178.941 177.584 0.032 0.000 1.053 10 A CA 0.002 52.060 52.037 0.034 0.000 0.755 10 A CB 0.058 19.077 19.000 0.030 0.000 0.980 10 A HN 0.978 nan 8.150 nan 0.000 0.506 11 Q N 0.692 120.513 119.800 0.035 0.000 2.297 11 Q HA -0.072 4.263 4.340 -0.008 0.000 0.204 11 Q C -0.431 175.597 176.000 0.046 0.000 0.962 11 Q CA 1.213 57.037 55.803 0.034 0.000 0.879 11 Q CB -0.001 28.755 28.738 0.031 0.000 0.947 11 Q HN 0.845 nan 8.270 nan 0.000 0.462 12 N N -0.188 118.558 118.700 0.077 0.000 2.277 12 N HA 0.198 4.933 4.740 -0.008 0.000 0.286 12 N C -1.617 173.987 175.510 0.158 0.000 1.140 12 N CA -0.554 52.566 53.050 0.118 0.000 0.799 12 N CB 1.547 40.181 38.487 0.246 0.000 1.596 12 N HN -0.081 nan 8.380 nan 0.000 0.473 13 Q N 0.719 120.525 119.800 0.011 0.000 2.296 13 Q HA 0.305 4.640 4.340 -0.008 0.000 0.257 13 Q C -0.599 175.267 176.000 -0.223 0.000 0.942 13 Q CA -0.049 55.731 55.803 -0.039 0.000 0.939 13 Q CB 0.887 29.583 28.738 -0.071 0.000 1.198 13 Q HN 0.677 nan 8.270 nan 0.000 0.429 14 H N 1.032 120.044 119.070 -0.097 0.000 2.885 14 H HA 0.113 4.664 4.556 -0.009 0.000 0.254 14 H C -0.551 174.720 175.328 -0.095 0.000 1.185 14 H CA -0.368 55.619 56.048 -0.101 0.000 1.029 14 H CB 0.380 30.058 29.762 -0.141 0.000 1.743 14 H HN 0.724 nan 8.280 nan 0.000 0.632 15 N N 1.746 120.444 118.700 -0.004 0.000 2.740 15 N HA -0.204 4.531 4.740 -0.008 0.000 0.248 15 N C -1.355 174.148 175.510 -0.011 0.000 1.062 15 N CA 0.308 53.351 53.050 -0.011 0.000 0.704 15 N CB -0.905 37.573 38.487 -0.014 0.000 0.968 15 N HN 0.344 nan 8.380 nan 0.000 0.547 16 N N -0.389 118.291 118.700 -0.033 0.000 2.430 16 N HA 0.305 5.040 4.740 -0.008 0.000 0.298 16 N C -0.495 175.033 175.510 0.030 0.000 1.130 16 N CA -0.415 52.621 53.050 -0.024 0.000 0.894 16 N CB 1.410 39.797 38.487 -0.167 0.000 1.209 16 N HN 0.153 nan 8.380 nan 0.000 0.503 17 S N 1.919 117.656 115.700 0.062 0.000 2.579 17 S HA 0.229 4.694 4.470 -0.008 0.000 0.275 17 S C -2.004 172.636 174.600 0.066 0.000 1.345 17 S CA -0.689 57.539 58.200 0.047 0.000 1.031 17 S CB 0.420 63.641 63.200 0.034 0.000 0.892 17 S HN 0.455 nan 8.310 nan 0.000 0.529 18 P HA 0.250 nan 4.420 nan 0.000 0.272 18 P C -0.908 176.334 177.300 -0.096 0.000 1.230 18 P CA -0.142 62.950 63.100 -0.014 0.000 0.788 18 P CB 0.459 32.132 31.700 -0.045 0.000 0.949 19 I N 1.012 121.508 120.570 -0.124 0.000 2.406 19 I HA 0.247 4.412 4.170 -0.008 0.000 0.290 19 I C -0.124 175.841 176.117 -0.253 0.000 0.999 19 I CA -1.115 60.052 61.300 -0.221 0.000 1.124 19 I CB 2.057 39.918 38.000 -0.231 0.000 1.289 19 I HN -0.015 nan 8.210 nan 0.000 0.441 20 V N 7.466 127.133 119.914 -0.412 0.000 2.398 20 V HA 0.407 4.522 4.120 -0.008 0.000 0.286 20 V C 0.004 175.990 176.094 -0.180 0.000 1.026 20 V CA -0.516 61.576 62.300 -0.347 0.000 0.868 20 V CB 1.605 33.049 31.823 -0.631 0.000 0.982 20 V HN 0.468 nan 8.190 nan 0.000 0.443 21 L N 5.632 126.805 121.223 -0.083 0.000 2.296 21 L HA 0.660 4.995 4.340 -0.008 0.000 0.286 21 L C -0.698 176.173 176.870 0.003 0.000 1.023 21 L CA -0.664 54.151 54.840 -0.043 0.000 0.812 21 L CB 1.869 43.904 42.059 -0.041 0.000 1.223 21 L HN 0.367 nan 8.230 nan 0.000 0.421 22 V N 1.872 121.779 119.914 -0.011 0.000 2.409 22 V HA 0.256 4.371 4.120 -0.008 0.000 0.290 22 V C -0.178 175.865 176.094 -0.085 0.000 1.017 22 V CA -0.901 61.364 62.300 -0.058 0.000 0.841 22 V CB 1.042 32.834 31.823 -0.052 0.000 1.003 22 V HN 0.840 nan 8.190 nan 0.000 0.426 23 H N 2.704 121.789 119.070 0.025 0.000 2.598 23 H HA 0.753 5.305 4.556 -0.008 0.000 0.371 23 H C 0.560 175.918 175.328 0.050 0.000 1.468 23 H CA 0.269 56.364 56.048 0.077 0.000 1.454 23 H CB 0.627 30.483 29.762 0.157 0.000 1.579 23 H HN 0.677 nan 8.280 nan 0.000 0.611 24 G N -0.582 108.441 108.800 0.372 0.000 2.642 24 G HA2 0.375 4.330 3.960 -0.008 0.000 0.291 24 G HA3 0.375 4.330 3.960 -0.008 0.000 0.291 24 G C -0.816 174.268 174.900 0.306 0.000 1.345 24 G CA -0.969 44.241 45.100 0.184 0.000 1.043 24 G HN 0.740 nan 8.290 nan 0.000 0.528 25 L N -0.680 120.635 121.223 0.154 0.000 2.578 25 L HA 0.250 4.585 4.340 -0.008 0.000 0.279 25 L C 0.304 177.396 176.870 0.370 0.000 1.227 25 L CA 0.575 55.458 54.840 0.071 0.000 0.900 25 L CB -0.719 41.213 42.059 -0.211 0.000 1.144 25 L HN 0.650 nan 8.230 nan 0.000 0.496 26 F N 1.412 121.633 119.950 0.451 0.000 2.871 26 F HA -0.197 4.325 4.527 -0.009 0.000 0.326 26 F C 1.178 177.179 175.800 0.334 0.000 0.675 26 F CA 0.957 58.999 58.000 0.071 0.000 1.188 26 F CB -2.328 36.537 39.000 -0.225 0.000 1.567 26 F HN 0.681 nan 8.300 nan 0.000 0.325 27 G N -0.521 108.686 108.800 0.678 0.000 2.531 27 G HA2 0.695 4.650 3.960 -0.008 0.000 0.281 27 G HA3 0.695 4.650 3.960 -0.008 0.000 0.281 27 G C -0.087 174.654 174.900 -0.266 0.000 1.382 27 G CA 0.230 45.560 45.100 0.384 0.000 1.045 27 G HN 0.823 nan 8.290 nan 0.000 0.533 28 S N -1.954 113.419 115.700 -0.545 0.000 2.656 28 S HA 0.330 4.794 4.470 -0.008 0.000 0.273 28 S C 0.752 175.222 174.600 -0.218 0.000 1.168 28 S CA -0.035 57.873 58.200 -0.488 0.000 0.817 28 S CB 1.043 64.203 63.200 -0.066 0.000 1.146 28 S HN 1.288 nan 8.310 nan 0.000 0.475 29 L N -1.318 119.934 121.223 0.048 0.000 2.349 29 L HA 0.201 4.536 4.340 -0.008 0.000 0.220 29 L C 1.223 178.161 176.870 0.114 0.000 1.130 29 L CA 1.684 56.621 54.840 0.161 0.000 0.791 29 L CB -1.205 40.941 42.059 0.144 0.000 0.918 29 L HN 0.602 nan 8.230 nan 0.000 0.444 30 D N -0.068 120.383 120.400 0.086 0.000 2.317 30 D HA -0.114 4.521 4.640 -0.008 0.000 0.211 30 D C 1.948 178.323 176.300 0.126 0.000 0.966 30 D CA 0.660 54.713 54.000 0.088 0.000 0.876 30 D CB -0.143 40.699 40.800 0.070 0.000 0.927 30 D HN 0.492 nan 8.370 nan 0.000 0.519 31 N N -0.086 118.720 118.700 0.177 0.000 2.205 31 N HA -0.070 4.665 4.740 -0.008 0.000 0.186 31 N C 1.054 176.700 175.510 0.227 0.000 1.015 31 N CA 0.790 53.999 53.050 0.267 0.000 0.862 31 N CB 0.029 38.770 38.487 0.423 0.000 0.986 31 N HN 0.148 nan 8.380 nan 0.000 0.429 32 L N -0.928 120.371 121.223 0.126 0.000 2.741 32 L HA 0.328 4.663 4.340 -0.008 0.000 0.237 32 L C 1.863 178.757 176.870 0.040 0.000 1.178 32 L CA -0.118 54.737 54.840 0.025 0.000 0.973 32 L CB 0.029 42.047 42.059 -0.067 0.000 1.255 32 L HN 0.165 nan 8.230 nan 0.000 0.498 33 G N 0.191 109.033 108.800 0.070 0.000 2.450 33 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.220 33 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.220 33 G C 1.546 176.469 174.900 0.039 0.000 1.130 33 G CA 1.049 46.178 45.100 0.050 0.000 0.760 33 G HN 0.244 nan 8.290 nan 0.000 0.557 34 V N 0.580 120.526 119.914 0.054 0.000 2.490 34 V HA -0.082 4.033 4.120 -0.008 0.000 0.250 34 V C 2.734 178.841 176.094 0.021 0.000 1.061 34 V CA 1.734 64.059 62.300 0.040 0.000 1.064 34 V CB -0.176 31.680 31.823 0.054 0.000 0.670 34 V HN 0.432 nan 8.190 nan 0.000 0.461 35 L N -0.161 121.068 121.223 0.010 0.000 2.095 35 L HA 0.045 4.380 4.340 -0.008 0.000 0.204 35 L C 2.818 179.672 176.870 -0.027 0.000 1.080 35 L CA 1.299 56.126 54.840 -0.022 0.000 0.759 35 L CB -0.978 41.047 42.059 -0.056 0.000 0.914 35 L HN 0.378 nan 8.230 nan 0.000 0.439 36 A N 0.464 123.273 122.820 -0.019 0.000 1.908 36 A HA -0.209 4.106 4.320 -0.008 0.000 0.218 36 A C 2.381 179.964 177.584 -0.002 0.000 1.181 36 A CA 1.452 53.479 52.037 -0.016 0.000 0.627 36 A CB -0.507 18.491 19.000 -0.004 0.000 0.818 36 A HN 0.313 nan 8.150 nan 0.000 0.445 37 R N -0.698 119.805 120.500 0.006 0.000 2.159 37 R HA -0.133 4.202 4.340 -0.008 0.000 0.237 37 R C 1.808 178.114 176.300 0.009 0.000 1.131 37 R CA 1.422 57.528 56.100 0.010 0.000 0.982 37 R CB -0.250 30.058 30.300 0.013 0.000 0.868 37 R HN 0.708 nan 8.270 nan 0.000 0.453 38 D N 0.448 120.850 120.400 0.004 0.000 2.197 38 D HA -0.033 4.602 4.640 -0.008 0.000 0.212 38 D C 1.853 178.161 176.300 0.013 0.000 0.963 38 D CA 0.551 54.554 54.000 0.005 0.000 0.864 38 D CB 0.288 41.087 40.800 -0.002 0.000 1.009 38 D HN 0.127 nan 8.370 nan 0.000 0.479 39 L N 0.904 122.126 121.223 -0.001 0.000 2.275 39 L HA -0.062 4.272 4.340 -0.008 0.000 0.215 39 L C 2.518 179.450 176.870 0.104 0.000 1.119 39 L CA 0.183 55.031 54.840 0.013 0.000 0.790 39 L CB -0.104 41.881 42.059 -0.124 0.000 0.919 39 L HN -0.023 nan 8.230 nan 0.000 0.443 40 V N 0.120 120.067 119.914 0.055 0.000 3.141 40 V HA -0.202 3.913 4.120 -0.008 0.000 0.265 40 V C 1.780 177.907 176.094 0.056 0.000 1.126 40 V CA 1.564 63.900 62.300 0.060 0.000 1.141 40 V CB -0.580 31.262 31.823 0.032 0.000 0.743 40 V HN 0.544 nan 8.190 nan 0.000 0.492 41 N N 1.097 119.825 118.700 0.046 0.000 2.166 41 N HA -0.133 4.602 4.740 -0.008 0.000 0.186 41 N C 0.796 176.298 175.510 -0.014 0.000 1.019 41 N CA 1.571 54.631 53.050 0.016 0.000 0.856 41 N CB 0.023 38.509 38.487 -0.002 0.000 0.993 41 N HN 0.746 nan 8.380 nan 0.000 0.426 42 D N -1.810 118.569 120.400 -0.035 0.000 2.582 42 D HA 0.102 4.737 4.640 -0.008 0.000 0.246 42 D C -0.687 175.387 176.300 -0.377 0.000 1.334 42 D CA -0.203 53.663 54.000 -0.224 0.000 0.805 42 D CB -0.426 40.042 40.800 -0.554 0.000 1.087 42 D HN 0.188 nan 8.370 nan 0.000 0.499 43 H N -0.592 118.464 119.070 -0.023 0.000 2.996 43 H HA 0.404 4.955 4.556 -0.009 0.000 0.368 43 H C -0.653 174.664 175.328 -0.019 0.000 1.185 43 H CA -0.664 55.371 56.048 -0.021 0.000 1.160 43 H CB 1.027 30.764 29.762 -0.041 0.000 1.820 43 H HN -0.153 nan 8.280 nan 0.000 0.547 44 N N 1.723 120.486 118.700 0.104 0.000 2.520 44 N HA 0.211 4.946 4.740 -0.008 0.000 0.273 44 N C -0.677 174.851 175.510 0.031 0.000 1.155 44 N CA -0.214 52.864 53.050 0.046 0.000 0.967 44 N CB 0.783 39.283 38.487 0.021 0.000 1.092 44 N HN 0.231 nan 8.380 nan 0.000 0.457 45 I N 2.911 123.487 120.570 0.009 0.000 2.530 45 I HA 0.422 4.587 4.170 -0.008 0.000 0.297 45 I C -0.498 175.604 176.117 -0.026 0.000 1.011 45 I CA -0.646 60.642 61.300 -0.019 0.000 1.107 45 I CB 1.561 39.554 38.000 -0.011 0.000 1.285 45 I HN 0.366 nan 8.210 nan 0.000 0.436 46 I N 4.751 125.292 120.570 -0.049 0.000 2.468 46 I HA 0.291 4.456 4.170 -0.008 0.000 0.284 46 I C -0.246 175.858 176.117 -0.022 0.000 1.038 46 I CA -0.302 60.977 61.300 -0.034 0.000 1.083 46 I CB 1.581 39.549 38.000 -0.054 0.000 1.223 46 I HN 0.434 nan 8.210 nan 0.000 0.443 47 Q N 5.037 124.843 119.800 0.011 0.000 2.314 47 Q HA 0.697 5.032 4.340 -0.008 0.000 0.259 47 Q C -0.445 175.597 176.000 0.070 0.000 0.951 47 Q CA -0.782 55.045 55.803 0.040 0.000 0.909 47 Q CB 2.631 31.399 28.738 0.051 0.000 1.236 47 Q HN 0.615 nan 8.270 nan 0.000 0.444 48 V N -0.991 118.979 119.914 0.093 0.000 2.769 48 V HA 0.540 4.655 4.120 -0.008 0.000 0.312 48 V C -0.625 175.591 176.094 0.204 0.000 1.058 48 V CA -0.948 61.420 62.300 0.114 0.000 0.952 48 V CB 2.132 34.005 31.823 0.083 0.000 1.019 48 V HN 0.557 nan 8.190 nan 0.000 0.445 49 D N 2.295 122.821 120.400 0.211 0.000 2.274 49 D HA 0.485 5.120 4.640 -0.008 0.000 0.239 49 D C 0.020 176.484 176.300 0.273 0.000 1.104 49 D CA 0.034 54.241 54.000 0.345 0.000 0.840 49 D CB 1.876 42.827 40.800 0.252 0.000 1.100 49 D HN 0.559 nan 8.370 nan 0.000 0.477 50 V N 3.184 123.259 119.914 0.269 0.000 2.963 50 V HA 0.043 4.158 4.120 -0.008 0.000 0.306 50 V C 1.109 177.339 176.094 0.227 0.000 1.077 50 V CA -0.426 61.902 62.300 0.047 0.000 1.124 50 V CB 0.467 32.120 31.823 -0.285 0.000 0.987 50 V HN 0.565 nan 8.190 nan 0.000 0.487 51 R N 3.643 124.239 120.500 0.160 0.000 2.697 51 R HA 0.012 4.347 4.340 -0.008 0.000 0.265 51 R C 0.459 176.934 176.300 0.292 0.000 1.009 51 R CA 0.365 56.572 56.100 0.177 0.000 1.099 51 R CB -0.303 30.059 30.300 0.103 0.000 0.965 51 R HN 0.767 nan 8.270 nan 0.000 0.428 52 N N -0.162 118.669 118.700 0.218 0.000 2.828 52 N HA -0.186 4.549 4.740 -0.008 0.000 0.248 52 N C -1.167 174.404 175.510 0.102 0.000 1.044 52 N CA 1.661 54.807 53.050 0.161 0.000 0.851 52 N CB -1.221 37.333 38.487 0.112 0.000 1.136 52 N HN 0.775 nan 8.380 nan 0.000 0.572 53 H N -1.368 117.846 119.070 0.241 0.000 2.865 53 H HA 0.617 5.167 4.556 -0.008 0.000 0.372 53 H C 1.297 176.756 175.328 0.217 0.000 1.173 53 H CA 0.399 56.629 56.048 0.303 0.000 1.147 53 H CB 1.188 31.194 29.762 0.406 0.000 1.805 53 H HN 0.164 nan 8.280 nan 0.000 0.553 54 G N 0.310 109.280 108.800 0.283 0.000 2.672 54 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.324 54 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.324 54 G C 0.288 175.257 174.900 0.116 0.000 1.286 54 G CA 0.766 45.959 45.100 0.155 0.000 1.004 54 G HN 0.576 nan 8.290 nan 0.000 0.548 55 L N 1.160 122.445 121.223 0.103 0.000 2.965 55 L HA 0.375 4.710 4.340 -0.008 0.000 0.254 55 L C 1.109 178.033 176.870 0.089 0.000 1.220 55 L CA -0.189 54.697 54.840 0.076 0.000 1.023 55 L CB 0.465 42.553 42.059 0.049 0.000 1.355 55 L HN 0.314 nan 8.230 nan 0.000 0.545 56 S N 0.186 115.961 115.700 0.125 0.000 2.632 56 S HA 0.363 4.828 4.470 -0.008 0.000 0.267 56 S C -2.143 172.519 174.600 0.105 0.000 1.276 56 S CA -0.947 57.325 58.200 0.119 0.000 0.998 56 S CB 1.105 64.398 63.200 0.155 0.000 0.953 56 S HN -0.022 nan 8.310 nan 0.000 0.547 57 P HA 0.278 nan 4.420 nan 0.000 0.270 57 P C -0.754 176.596 177.300 0.084 0.000 1.223 57 P CA -0.242 62.902 63.100 0.073 0.000 0.785 57 P CB 0.499 32.234 31.700 0.058 0.000 0.923 58 R N 1.470 122.013 120.500 0.073 0.000 2.536 58 R HA 0.623 4.958 4.340 -0.008 0.000 0.279 58 R C 0.035 176.373 176.300 0.062 0.000 1.001 58 R CA -0.193 55.952 56.100 0.075 0.000 1.027 58 R CB 0.672 31.015 30.300 0.072 0.000 1.096 58 R HN 0.381 nan 8.270 nan 0.000 0.502 59 E N 1.744 121.981 120.200 0.062 0.000 2.381 59 E HA 0.193 4.538 4.350 -0.008 0.000 0.286 59 E C -2.332 174.296 176.600 0.047 0.000 0.960 59 E CA -1.765 54.663 56.400 0.047 0.000 0.793 59 E CB 2.079 31.802 29.700 0.039 0.000 1.225 59 E HN 0.228 nan 8.360 nan 0.000 0.420 60 P HA -0.065 nan 4.420 nan 0.000 0.219 60 P C 0.434 177.755 177.300 0.036 0.000 1.146 60 P CA 0.655 63.781 63.100 0.043 0.000 0.808 60 P CB 0.276 31.998 31.700 0.037 0.000 0.779 61 V N 1.207 121.131 119.914 0.016 0.000 2.498 61 V HA 0.196 4.311 4.120 -0.008 0.000 0.279 61 V C 0.500 176.582 176.094 -0.020 0.000 1.048 61 V CA 0.392 62.688 62.300 -0.007 0.000 0.967 61 V CB 0.994 32.796 31.823 -0.035 0.000 0.988 61 V HN 0.031 nan 8.190 nan 0.000 0.473 62 M N 5.700 125.280 119.600 -0.033 0.000 2.389 62 M HA 0.367 4.842 4.480 -0.008 0.000 0.206 62 M C -0.616 175.562 176.300 -0.203 0.000 0.976 62 M CA -0.655 54.593 55.300 -0.087 0.000 0.648 62 M CB 0.580 33.156 32.600 -0.039 0.000 1.474 62 M HN 0.923 nan 8.290 nan 0.000 0.398 63 N N -1.229 117.307 118.700 -0.273 0.000 2.453 63 N HA 0.438 5.173 4.740 -0.008 0.000 0.290 63 N C 0.128 175.359 175.510 -0.465 0.000 1.250 63 N CA -0.643 52.167 53.050 -0.399 0.000 0.815 63 N CB 0.578 38.891 38.487 -0.291 0.000 1.381 63 N HN 0.037 nan 8.380 nan 0.000 0.510 64 Y N -1.035 119.213 120.300 -0.087 0.000 2.314 64 Y HA 0.159 4.704 4.550 -0.008 0.000 0.293 64 Y C -0.942 174.889 175.900 -0.115 0.000 1.129 64 Y CA 0.519 58.571 58.100 -0.081 0.000 1.201 64 Y CB -1.451 36.973 38.460 -0.059 0.000 0.999 64 Y HN 0.532 nan 8.280 nan 0.000 0.541 65 P HA -0.143 nan 4.420 nan 0.000 0.217 65 P C 1.442 178.705 177.300 -0.061 0.000 1.150 65 P CA 2.137 65.194 63.100 -0.071 0.000 0.832 65 P CB -0.021 31.617 31.700 -0.104 0.000 0.787 66 A N -0.852 121.920 122.820 -0.079 0.000 1.873 66 A HA -0.181 4.134 4.320 -0.008 0.000 0.215 66 A C 2.175 179.733 177.584 -0.043 0.000 1.186 66 A CA 1.753 53.751 52.037 -0.064 0.000 0.616 66 A CB -1.432 17.520 19.000 -0.079 0.000 0.823 66 A HN 0.088 nan 8.150 nan 0.000 0.442 67 M N -0.609 118.963 119.600 -0.046 0.000 2.229 67 M HA -0.121 4.354 4.480 -0.008 0.000 0.264 67 M C 2.474 178.770 176.300 -0.008 0.000 1.063 67 M CA 1.272 56.563 55.300 -0.014 0.000 1.114 67 M CB -0.357 32.247 32.600 0.006 0.000 1.387 67 M HN 0.504 nan 8.290 nan 0.000 0.420 68 A N -0.300 122.513 122.820 -0.012 0.000 1.898 68 A HA -0.205 4.110 4.320 -0.008 0.000 0.216 68 A C 1.982 179.532 177.584 -0.056 0.000 1.181 68 A CA 1.650 53.652 52.037 -0.059 0.000 0.620 68 A CB -0.631 18.329 19.000 -0.067 0.000 0.819 68 A HN 0.425 nan 8.150 nan 0.000 0.442 69 Q N 0.410 120.187 119.800 -0.038 0.000 2.170 69 Q HA -0.173 4.162 4.340 -0.008 0.000 0.203 69 Q C 1.205 177.201 176.000 -0.007 0.000 0.976 69 Q CA 2.023 57.810 55.803 -0.026 0.000 0.858 69 Q CB -0.374 28.349 28.738 -0.025 0.000 0.907 69 Q HN 0.610 nan 8.270 nan 0.000 0.433 70 D N -0.340 120.059 120.400 -0.002 0.000 2.144 70 D HA -0.145 4.490 4.640 -0.008 0.000 0.199 70 D C 1.782 178.103 176.300 0.034 0.000 0.984 70 D CA 1.040 55.050 54.000 0.018 0.000 0.834 70 D CB -0.137 40.676 40.800 0.022 0.000 0.955 70 D HN 0.324 nan 8.370 nan 0.000 0.465 71 L N 0.197 121.437 121.223 0.027 0.000 2.056 71 L HA -0.131 4.204 4.340 -0.008 0.000 0.207 71 L C 2.519 179.442 176.870 0.088 0.000 1.078 71 L CA 0.564 55.450 54.840 0.076 0.000 0.749 71 L CB -0.381 41.688 42.059 0.017 0.000 0.901 71 L HN -0.050 nan 8.230 nan 0.000 0.433 72 V N -0.211 119.722 119.914 0.033 0.000 2.295 72 V HA -0.280 3.835 4.120 -0.008 0.000 0.246 72 V C 2.112 178.235 176.094 0.048 0.000 1.049 72 V CA 1.889 64.214 62.300 0.041 0.000 1.024 72 V CB -0.534 31.295 31.823 0.009 0.000 0.648 72 V HN 0.419 nan 8.190 nan 0.000 0.447 73 D N -0.048 120.373 120.400 0.036 0.000 2.149 73 D HA -0.140 4.495 4.640 -0.008 0.000 0.198 73 D C 2.275 178.601 176.300 0.044 0.000 0.990 73 D CA 1.865 55.886 54.000 0.034 0.000 0.839 73 D CB -0.393 40.424 40.800 0.028 0.000 0.948 73 D HN 0.407 nan 8.370 nan 0.000 0.460 74 T N 0.885 115.473 114.554 0.057 0.000 2.812 74 T HA -0.010 4.335 4.350 -0.008 0.000 0.264 74 T C 2.210 176.948 174.700 0.063 0.000 1.042 74 T CA 0.391 62.527 62.100 0.061 0.000 1.140 74 T CB -0.160 68.752 68.868 0.074 0.000 0.870 74 T HN 0.118 nan 8.240 nan 0.000 0.445 75 L N 0.924 122.197 121.223 0.084 0.000 2.046 75 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 75 L C 2.476 179.380 176.870 0.055 0.000 1.077 75 L CA 1.160 56.048 54.840 0.080 0.000 0.747 75 L CB -0.595 41.538 42.059 0.123 0.000 0.896 75 L HN 0.172 nan 8.230 nan 0.000 0.432 76 D N 0.324 120.755 120.400 0.051 0.000 2.123 76 D HA -0.169 4.466 4.640 -0.008 0.000 0.196 76 D C 2.207 178.526 176.300 0.032 0.000 0.992 76 D CA 1.558 55.581 54.000 0.038 0.000 0.833 76 D CB -0.000 40.820 40.800 0.033 0.000 0.954 76 D HN 0.310 nan 8.370 nan 0.000 0.455 77 A N 0.328 123.167 122.820 0.032 0.000 1.969 77 A HA -0.062 4.253 4.320 -0.008 0.000 0.218 77 A C 2.197 179.796 177.584 0.025 0.000 1.169 77 A CA 0.743 52.797 52.037 0.027 0.000 0.635 77 A CB -0.504 18.513 19.000 0.029 0.000 0.810 77 A HN 0.236 nan 8.150 nan 0.000 0.445 78 L N -1.234 120.005 121.223 0.027 0.000 2.591 78 L HA 0.037 4.372 4.340 -0.008 0.000 0.228 78 L C 0.327 177.209 176.870 0.020 0.000 1.133 78 L CA 0.170 55.023 54.840 0.021 0.000 0.880 78 L CB -0.334 41.736 42.059 0.019 0.000 1.033 78 L HN 0.482 nan 8.230 nan 0.000 0.450 79 Q N 0.353 120.167 119.800 0.023 0.000 2.475 79 Q HA -0.192 4.143 4.340 -0.008 0.000 0.280 79 Q C -0.257 175.757 176.000 0.023 0.000 1.234 79 Q CA 0.608 56.424 55.803 0.022 0.000 0.873 79 Q CB -1.691 27.057 28.738 0.018 0.000 1.256 79 Q HN 0.502 nan 8.270 nan 0.000 0.475 80 I N 0.510 121.096 120.570 0.027 0.000 2.312 80 I HA 0.096 4.261 4.170 -0.008 0.000 0.290 80 I C 1.187 177.329 176.117 0.041 0.000 1.008 80 I CA -0.515 60.800 61.300 0.026 0.000 1.226 80 I CB 1.086 39.096 38.000 0.016 0.000 1.371 80 I HN 0.079 nan 8.210 nan 0.000 0.468 81 D N 4.793 125.215 120.400 0.038 0.000 2.117 81 D HA -0.071 4.564 4.640 -0.008 0.000 0.198 81 D C 0.716 177.056 176.300 0.067 0.000 0.982 81 D CA 1.574 55.603 54.000 0.047 0.000 0.828 81 D CB 0.409 41.232 40.800 0.038 0.000 0.967 81 D HN 0.442 nan 8.370 nan 0.000 0.464 82 K N -0.707 119.732 120.400 0.065 0.000 2.546 82 K HA 0.572 4.887 4.320 -0.008 0.000 0.264 82 K C -1.937 174.699 176.600 0.061 0.000 0.937 82 K CA -0.627 55.717 56.287 0.094 0.000 0.833 82 K CB 2.524 35.076 32.500 0.087 0.000 1.378 82 K HN -0.038 nan 8.250 nan 0.000 0.432 83 A N 1.409 124.279 122.820 0.082 0.000 2.566 83 A HA 0.627 4.942 4.320 -0.008 0.000 0.292 83 A C -1.166 176.376 177.584 -0.070 0.000 1.112 83 A CA -0.657 51.321 52.037 -0.097 0.000 0.707 83 A CB 1.890 20.665 19.000 -0.374 0.000 1.302 83 A HN 0.539 nan 8.150 nan 0.000 0.409 84 T N 1.116 115.577 114.554 -0.155 0.000 2.845 84 T HA 0.590 4.935 4.350 -0.008 0.000 0.288 84 T C -1.094 173.461 174.700 -0.243 0.000 0.980 84 T CA 0.592 62.667 62.100 -0.042 0.000 1.071 84 T CB -0.206 68.641 68.868 -0.034 0.000 0.941 84 T HN 0.296 nan 8.240 nan 0.000 0.487 85 F N 2.560 122.492 119.950 -0.030 0.000 2.482 85 F HA 0.601 5.123 4.527 -0.009 0.000 0.331 85 F C 0.131 175.867 175.800 -0.107 0.000 1.115 85 F CA -0.970 56.984 58.000 -0.075 0.000 0.955 85 F CB 1.343 40.282 39.000 -0.103 0.000 1.136 85 F HN 0.294 nan 8.300 nan 0.000 0.452 86 I N 2.708 123.294 120.570 0.026 0.000 2.439 86 I HA 0.584 4.749 4.170 -0.008 0.000 0.285 86 I C -0.095 175.975 176.117 -0.078 0.000 1.021 86 I CA -0.496 60.765 61.300 -0.065 0.000 1.091 86 I CB 1.767 39.707 38.000 -0.100 0.000 1.242 86 I HN 0.694 nan 8.210 nan 0.000 0.439 87 G N 4.165 112.885 108.800 -0.133 0.000 2.591 87 G HA2 0.361 4.316 3.960 -0.008 0.000 0.306 87 G HA3 0.361 4.316 3.960 -0.008 0.000 0.306 87 G C -1.710 173.090 174.900 -0.167 0.000 1.334 87 G CA -0.372 44.646 45.100 -0.137 0.000 0.981 87 G HN 0.658 nan 8.290 nan 0.000 0.491 88 H N 2.080 120.998 119.070 -0.254 0.000 2.488 88 H HA 0.476 5.027 4.556 -0.009 0.000 0.322 88 H C 0.935 176.106 175.328 -0.262 0.000 1.078 88 H CA 0.406 56.271 56.048 -0.305 0.000 1.260 88 H CB 1.475 31.025 29.762 -0.354 0.000 1.425 88 H HN 0.699 nan 8.280 nan 0.000 0.471 89 S N 3.466 118.686 115.700 -0.801 0.000 4.137 89 S HA -0.406 4.059 4.470 -0.008 0.000 0.550 89 S C 1.861 176.279 174.600 -0.303 0.000 1.887 89 S CA 2.029 59.862 58.200 -0.612 0.000 4.230 89 S CB -1.208 61.470 63.200 -0.870 0.000 0.378 89 S HN 0.895 nan 8.310 nan 0.000 0.490 90 M N 1.188 120.680 119.600 -0.180 0.000 2.106 90 M HA -0.114 4.361 4.480 -0.008 0.000 0.259 90 M C 1.940 178.221 176.300 -0.032 0.000 1.068 90 M CA 2.669 57.965 55.300 -0.007 0.000 1.100 90 M CB -1.034 31.581 32.600 0.026 0.000 1.351 90 M HN 0.661 nan 8.290 nan 0.000 0.404 91 G N -1.069 107.648 108.800 -0.137 0.000 2.422 91 G HA2 -0.115 3.840 3.960 -0.008 0.000 0.218 91 G HA3 -0.115 3.840 3.960 -0.008 0.000 0.218 91 G C 1.368 176.173 174.900 -0.159 0.000 1.140 91 G CA 0.773 45.785 45.100 -0.146 0.000 0.775 91 G HN 0.626 nan 8.290 nan 0.000 0.545 92 G N 0.541 109.205 108.800 -0.227 0.000 2.408 92 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.217 92 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.217 92 G C 1.779 176.483 174.900 -0.327 0.000 1.150 92 G CA 0.952 45.876 45.100 -0.294 0.000 0.776 92 G HN 0.452 nan 8.290 nan 0.000 0.542 93 K N 0.399 120.581 120.400 -0.363 0.000 2.097 93 K HA 0.082 4.397 4.320 -0.008 0.000 0.205 93 K C 2.928 179.382 176.600 -0.244 0.000 1.050 93 K CA 0.855 56.828 56.287 -0.524 0.000 0.938 93 K CB -0.151 31.717 32.500 -1.053 0.000 0.718 93 K HN 0.263 nan 8.250 nan 0.000 0.442 94 A N 0.843 123.629 122.820 -0.056 0.000 1.902 94 A HA -0.124 4.191 4.320 -0.008 0.000 0.217 94 A C 2.303 179.848 177.584 -0.064 0.000 1.181 94 A CA 1.387 53.491 52.037 0.111 0.000 0.623 94 A CB -0.597 18.462 19.000 0.099 0.000 0.818 94 A HN 0.074 nan 8.150 nan 0.000 0.443 95 V N -0.093 119.724 119.914 -0.161 0.000 2.427 95 V HA -0.290 3.825 4.120 -0.008 0.000 0.248 95 V C 2.625 178.557 176.094 -0.271 0.000 1.051 95 V CA 2.133 64.261 62.300 -0.287 0.000 1.048 95 V CB -0.670 31.012 31.823 -0.235 0.000 0.666 95 V HN 0.563 nan 8.190 nan 0.000 0.456 96 M N -0.239 119.253 119.600 -0.179 0.000 2.117 96 M HA -0.132 4.343 4.480 -0.008 0.000 0.262 96 M C 2.354 178.770 176.300 0.193 0.000 1.065 96 M CA 2.010 57.320 55.300 0.018 0.000 1.114 96 M CB -0.540 32.064 32.600 0.007 0.000 1.361 96 M HN 0.397 nan 8.290 nan 0.000 0.408 97 A N 0.209 123.143 122.820 0.190 0.000 1.972 97 A HA -0.147 4.168 4.320 -0.008 0.000 0.219 97 A C 2.056 179.607 177.584 -0.056 0.000 1.169 97 A CA 1.149 53.231 52.037 0.076 0.000 0.635 97 A CB -0.720 18.307 19.000 0.045 0.000 0.810 97 A HN 0.445 nan 8.150 nan 0.000 0.446 98 L N 0.731 121.868 121.223 -0.143 0.000 2.131 98 L HA -0.136 4.199 4.340 -0.008 0.000 0.210 98 L C 2.680 179.413 176.870 -0.229 0.000 1.092 98 L CA 2.743 57.443 54.840 -0.235 0.000 0.759 98 L CB -0.953 40.840 42.059 -0.443 0.000 0.903 98 L HN 0.585 nan 8.230 nan 0.000 0.435 99 T N -3.431 110.954 114.554 -0.282 0.000 2.833 99 T HA -0.129 4.216 4.350 -0.008 0.000 0.269 99 T C 1.785 176.426 174.700 -0.099 0.000 1.054 99 T CA 1.115 62.995 62.100 -0.366 0.000 1.135 99 T CB -0.660 67.731 68.868 -0.795 0.000 0.869 99 T HN 0.369 nan 8.240 nan 0.000 0.466 100 A N 0.844 123.625 122.820 -0.064 0.000 1.943 100 A HA 0.401 4.716 4.320 -0.008 0.000 0.213 100 A C 2.216 179.786 177.584 -0.024 0.000 1.181 100 A CA 0.873 52.899 52.037 -0.019 0.000 0.653 100 A CB -0.637 18.339 19.000 -0.039 0.000 0.833 100 A HN 0.448 nan 8.150 nan 0.000 0.451 101 L N -0.762 120.430 121.223 -0.052 0.000 2.027 101 L HA 0.247 4.582 4.340 -0.008 0.000 0.206 101 L C 1.194 178.048 176.870 -0.027 0.000 1.074 101 L CA 2.179 56.991 54.840 -0.047 0.000 0.745 101 L CB -0.184 41.835 42.059 -0.065 0.000 0.898 101 L HN 0.312 nan 8.230 nan 0.000 0.433 102 A N -1.019 121.781 122.820 -0.033 0.000 3.300 102 A HA 0.475 4.790 4.320 -0.008 0.000 0.300 102 A C -1.884 175.713 177.584 0.022 0.000 1.099 102 A CA -0.615 51.420 52.037 -0.003 0.000 0.846 102 A CB -0.194 18.799 19.000 -0.012 0.000 1.255 102 A HN 0.240 nan 8.150 nan 0.000 0.519 103 P HA -0.189 nan 4.420 nan 0.000 0.217 103 P C 0.361 177.768 177.300 0.179 0.000 1.148 103 P CA 1.231 64.441 63.100 0.183 0.000 0.828 103 P CB 0.247 32.114 31.700 0.278 0.000 0.783 104 D N -0.602 119.870 120.400 0.120 0.000 2.371 104 D HA -0.049 4.586 4.640 -0.008 0.000 0.221 104 D C 1.599 177.959 176.300 0.100 0.000 0.986 104 D CA 0.536 54.596 54.000 0.101 0.000 0.899 104 D CB -0.042 40.804 40.800 0.075 0.000 0.902 104 D HN 0.171 nan 8.370 nan 0.000 0.530 105 R N 0.182 120.745 120.500 0.104 0.000 2.334 105 R HA 0.283 4.618 4.340 -0.008 0.000 0.216 105 R C 0.692 177.125 176.300 0.222 0.000 0.905 105 R CA -0.220 55.960 56.100 0.133 0.000 1.064 105 R CB 0.715 31.081 30.300 0.109 0.000 1.046 105 R HN 0.240 nan 8.270 nan 0.000 0.508 106 I N 0.437 121.129 120.570 0.203 0.000 2.465 106 I HA 0.148 4.313 4.170 -0.008 0.000 0.291 106 I C 0.305 176.591 176.117 0.281 0.000 1.014 106 I CA -0.371 61.101 61.300 0.288 0.000 1.093 106 I CB 1.910 39.986 38.000 0.126 0.000 1.267 106 I HN -0.179 nan 8.210 nan 0.000 0.431 107 D N 6.300 126.856 120.400 0.260 0.000 2.458 107 D HA 0.145 4.780 4.640 -0.008 0.000 0.252 107 D C 0.077 176.552 176.300 0.292 0.000 1.221 107 D CA 0.962 55.076 54.000 0.189 0.000 0.985 107 D CB 0.543 41.408 40.800 0.109 0.000 1.050 107 D HN 0.446 nan 8.370 nan 0.000 0.411 108 K N -0.166 120.393 120.400 0.265 0.000 2.185 108 K HA 0.592 4.907 4.320 -0.008 0.000 0.240 108 K C -0.741 176.106 176.600 0.412 0.000 0.983 108 K CA -0.779 55.733 56.287 0.375 0.000 0.873 108 K CB 2.585 35.152 32.500 0.111 0.000 1.118 108 K HN 0.129 nan 8.250 nan 0.000 0.441 109 L N 1.083 122.605 121.223 0.498 0.000 2.436 109 L HA 0.490 4.825 4.340 -0.008 0.000 0.268 109 L C -1.752 175.079 176.870 -0.064 0.000 0.974 109 L CA -0.842 54.083 54.840 0.141 0.000 0.826 109 L CB 1.914 43.907 42.059 -0.110 0.000 1.291 109 L HN 0.311 nan 8.230 nan 0.000 0.406 110 V N 3.928 123.736 119.914 -0.177 0.000 2.531 110 V HA 0.775 4.890 4.120 -0.008 0.000 0.301 110 V C -0.175 175.659 176.094 -0.433 0.000 1.034 110 V CA -0.399 61.699 62.300 -0.337 0.000 0.865 110 V CB 1.630 33.344 31.823 -0.182 0.000 0.995 110 V HN 0.837 nan 8.190 nan 0.000 0.424 111 A N 6.349 128.769 122.820 -0.666 0.000 2.291 111 A HA 0.837 5.152 4.320 -0.008 0.000 0.311 111 A C -0.631 176.709 177.584 -0.406 0.000 1.224 111 A CA -0.444 51.214 52.037 -0.631 0.000 0.821 111 A CB 0.474 18.857 19.000 -1.029 0.000 1.172 111 A HN 0.789 nan 8.150 nan 0.000 0.494 112 I N 1.911 122.327 120.570 -0.257 0.000 2.325 112 I HA 0.169 4.334 4.170 -0.008 0.000 0.291 112 I C 0.081 176.127 176.117 -0.117 0.000 1.019 112 I CA -0.266 60.954 61.300 -0.133 0.000 1.302 112 I CB 1.028 38.985 38.000 -0.071 0.000 1.401 112 I HN 0.822 nan 8.210 nan 0.000 0.485 113 D N 4.958 125.317 120.400 -0.068 0.000 2.810 113 D HA -0.218 4.417 4.640 -0.008 0.000 0.224 113 D C -1.033 175.218 176.300 -0.082 0.000 1.222 113 D CA 0.953 54.920 54.000 -0.055 0.000 0.698 113 D CB -0.399 40.335 40.800 -0.110 0.000 0.961 113 D HN 0.376 nan 8.370 nan 0.000 0.403 114 I N -0.152 120.428 120.570 0.017 0.000 2.828 114 I HA 0.703 4.868 4.170 -0.008 0.000 0.295 114 I C -1.624 174.537 176.117 0.072 0.000 1.459 114 I CA -0.298 61.035 61.300 0.055 0.000 1.015 114 I CB 1.799 39.718 38.000 -0.135 0.000 1.345 114 I HN 0.125 nan 8.210 nan 0.000 0.449 115 A N 6.549 129.361 122.820 -0.014 0.000 2.413 115 A HA 0.945 5.260 4.320 -0.008 0.000 0.307 115 A C -2.779 174.475 177.584 -0.550 0.000 1.087 115 A CA -1.496 50.420 52.037 -0.202 0.000 0.750 115 A CB 1.740 20.596 19.000 -0.240 0.000 1.296 115 A HN 0.460 nan 8.150 nan 0.000 0.423 116 P HA 0.292 nan 4.420 nan 0.000 0.237 116 P C -0.512 176.051 177.300 -1.228 0.000 1.788 116 P CA 0.277 62.566 63.100 -1.352 0.000 1.061 116 P CB -0.468 30.817 31.700 -0.692 0.000 1.967 117 V N -1.236 118.033 119.914 -1.075 0.000 3.147 117 V HA 0.567 4.682 4.120 -0.008 0.000 0.306 117 V C -1.036 174.683 176.094 -0.626 0.000 1.209 117 V CA -1.199 60.700 62.300 -0.669 0.000 1.023 117 V CB 2.508 33.904 31.823 -0.712 0.000 1.059 117 V HN 0.028 nan 8.190 nan 0.000 0.435 118 D N 0.970 121.166 120.400 -0.339 0.000 2.339 118 D HA 0.342 4.977 4.640 -0.008 0.000 0.241 118 D C 0.207 176.219 176.300 -0.481 0.000 1.183 118 D CA -0.050 53.724 54.000 -0.376 0.000 0.859 118 D CB 1.079 41.608 40.800 -0.452 0.000 1.067 118 D HN 0.595 nan 8.370 nan 0.000 0.484 119 Y N 2.486 122.628 120.300 -0.263 0.000 2.509 119 Y HA -0.052 4.493 4.550 -0.008 0.000 0.293 119 Y C 1.131 177.034 175.900 0.005 0.000 1.133 119 Y CA 0.532 58.532 58.100 -0.168 0.000 1.283 119 Y CB -0.267 38.037 38.460 -0.259 0.000 1.001 119 Y HN 0.601 nan 8.280 nan 0.000 0.555 120 H N -1.196 117.938 119.070 0.106 0.000 2.741 120 H HA -0.102 4.449 4.556 -0.008 0.000 0.305 120 H C -0.420 174.961 175.328 0.089 0.000 1.169 120 H CA 0.887 56.984 56.048 0.081 0.000 1.144 120 H CB -1.949 27.854 29.762 0.068 0.000 1.397 120 H HN 0.226 nan 8.280 nan 0.000 0.409 121 V N -3.184 116.839 119.914 0.180 0.000 3.188 121 V HA 0.659 4.774 4.120 -0.008 0.000 0.305 121 V C 0.117 176.334 176.094 0.205 0.000 1.232 121 V CA -1.339 61.054 62.300 0.155 0.000 1.043 121 V CB 2.887 34.776 31.823 0.111 0.000 1.068 121 V HN 0.130 nan 8.190 nan 0.000 0.439 122 R N 1.128 121.748 120.500 0.201 0.000 2.255 122 R HA 0.576 4.911 4.340 -0.008 0.000 0.326 122 R C 0.169 176.596 176.300 0.213 0.000 0.986 122 R CA -0.493 55.777 56.100 0.284 0.000 0.847 122 R CB 1.821 32.194 30.300 0.121 0.000 1.111 122 R HN 0.727 nan 8.270 nan 0.000 0.452 123 R N 0.851 121.549 120.500 0.330 0.000 2.476 123 R HA 0.097 4.432 4.340 -0.008 0.000 0.276 123 R C 0.036 176.278 176.300 -0.096 0.000 0.941 123 R CA 0.254 56.405 56.100 0.085 0.000 1.088 123 R CB 0.571 30.858 30.300 -0.022 0.000 1.216 123 R HN 0.628 nan 8.270 nan 0.000 0.533 124 H N -1.291 117.899 119.070 0.200 0.000 2.767 124 H HA 0.176 4.727 4.556 -0.008 0.000 0.260 124 H C 0.341 175.820 175.328 0.251 0.000 1.172 124 H CA -0.367 55.807 56.048 0.209 0.000 1.048 124 H CB 0.724 30.667 29.762 0.302 0.000 1.697 124 H HN 0.001 nan 8.280 nan 0.000 0.606 125 D N 1.093 121.663 120.400 0.282 0.000 2.123 125 D HA -0.150 4.485 4.640 -0.008 0.000 0.196 125 D C 1.565 178.017 176.300 0.254 0.000 0.992 125 D CA 1.276 55.472 54.000 0.326 0.000 0.833 125 D CB 0.243 41.170 40.800 0.212 0.000 0.954 125 D HN 0.574 nan 8.370 nan 0.000 0.455 126 E N -0.083 120.215 120.200 0.163 0.000 2.152 126 E HA -0.050 4.295 4.350 -0.008 0.000 0.192 126 E C 2.268 178.900 176.600 0.053 0.000 0.983 126 E CA 0.255 56.727 56.400 0.120 0.000 0.818 126 E CB 0.091 29.854 29.700 0.105 0.000 0.758 126 E HN 0.310 nan 8.360 nan 0.000 0.467 127 I N 0.265 120.853 120.570 0.029 0.000 2.252 127 I HA -0.240 3.925 4.170 -0.008 0.000 0.245 127 I C 1.867 177.824 176.117 -0.266 0.000 1.102 127 I CA 1.001 62.211 61.300 -0.150 0.000 1.385 127 I CB -0.128 37.771 38.000 -0.169 0.000 1.064 127 I HN 0.044 nan 8.210 nan 0.000 0.414 128 F N 0.929 120.823 119.950 -0.093 0.000 2.171 128 F HA -0.213 4.309 4.527 -0.009 0.000 0.300 128 F C 2.583 178.249 175.800 -0.223 0.000 1.090 128 F CA 1.443 59.369 58.000 -0.123 0.000 1.293 128 F CB -0.772 38.282 39.000 0.091 0.000 1.013 128 F HN 0.009 nan 8.300 nan 0.000 0.486 129 A N -0.182 122.637 122.820 -0.001 0.000 1.902 129 A HA -0.074 4.241 4.320 -0.008 0.000 0.217 129 A C 2.411 179.708 177.584 -0.478 0.000 1.181 129 A CA 1.737 53.677 52.037 -0.161 0.000 0.623 129 A CB -1.275 17.710 19.000 -0.025 0.000 0.818 129 A HN 0.307 nan 8.150 nan 0.000 0.443 130 A N -0.067 122.447 122.820 -0.509 0.000 1.898 130 A HA -0.057 4.258 4.320 -0.008 0.000 0.216 130 A C 2.121 179.520 177.584 -0.308 0.000 1.181 130 A CA 1.464 53.157 52.037 -0.574 0.000 0.620 130 A CB -0.590 18.254 19.000 -0.260 0.000 0.819 130 A HN 0.486 nan 8.150 nan 0.000 0.442 131 I N 0.099 120.476 120.570 -0.322 0.000 2.179 131 I HA -0.274 3.891 4.170 -0.008 0.000 0.242 131 I C 2.542 178.628 176.117 -0.052 0.000 1.088 131 I CA 1.558 62.644 61.300 -0.356 0.000 1.357 131 I CB -0.409 37.153 38.000 -0.730 0.000 1.051 131 I HN 0.471 nan 8.210 nan 0.000 0.409 132 N N 1.393 120.034 118.700 -0.097 0.000 2.188 132 N HA -0.156 4.579 4.740 -0.008 0.000 0.184 132 N C 1.891 177.399 175.510 -0.004 0.000 1.018 132 N CA 1.575 54.609 53.050 -0.027 0.000 0.858 132 N CB 0.090 38.521 38.487 -0.095 0.000 0.989 132 N HN 0.341 nan 8.380 nan 0.000 0.426 133 A N 0.807 123.575 122.820 -0.086 0.000 1.902 133 A HA -0.067 4.248 4.320 -0.008 0.000 0.217 133 A C 2.556 180.157 177.584 0.028 0.000 1.181 133 A CA 1.387 53.403 52.037 -0.035 0.000 0.623 133 A CB -0.807 18.139 19.000 -0.091 0.000 0.818 133 A HN 0.174 nan 8.150 nan 0.000 0.443 134 V N -0.115 119.831 119.914 0.053 0.000 2.295 134 V HA -0.229 3.886 4.120 -0.008 0.000 0.246 134 V C 2.811 178.968 176.094 0.105 0.000 1.049 134 V CA 2.366 64.693 62.300 0.046 0.000 1.024 134 V CB -0.813 31.032 31.823 0.036 0.000 0.648 134 V HN 0.570 nan 8.190 nan 0.000 0.447 135 S N -0.527 115.314 115.700 0.235 0.000 2.368 135 S HA -0.187 4.278 4.470 -0.008 0.000 0.225 135 S C 1.940 176.608 174.600 0.113 0.000 1.030 135 S CA 1.281 59.612 58.200 0.217 0.000 0.999 135 S CB -0.298 63.071 63.200 0.281 0.000 0.844 135 S HN 0.596 nan 8.310 nan 0.000 0.459 136 E N 1.691 121.940 120.200 0.081 0.000 2.204 136 E HA -0.015 4.330 4.350 -0.008 0.000 0.194 136 E C 1.505 178.130 176.600 0.041 0.000 0.989 136 E CA 0.397 56.826 56.400 0.049 0.000 0.824 136 E CB -0.382 29.338 29.700 0.033 0.000 0.756 136 E HN 0.614 nan 8.360 nan 0.000 0.477 137 S N 0.738 116.464 115.700 0.042 0.000 2.625 137 S HA 0.089 4.554 4.470 -0.008 0.000 0.262 137 S C 0.629 175.247 174.600 0.030 0.000 1.223 137 S CA -0.449 57.770 58.200 0.030 0.000 0.993 137 S CB 0.737 63.950 63.200 0.022 0.000 1.051 137 S HN -0.118 nan 8.310 nan 0.000 0.562 138 D N 0.567 120.980 120.400 0.022 0.000 2.424 138 D HA 0.340 4.975 4.640 -0.008 0.000 0.220 138 D C 0.346 176.661 176.300 0.025 0.000 1.150 138 D CA 0.062 54.074 54.000 0.020 0.000 0.831 138 D CB 0.103 40.910 40.800 0.011 0.000 0.981 138 D HN 0.703 nan 8.370 nan 0.000 0.500 139 A N 0.853 123.691 122.820 0.031 0.000 2.546 139 A HA 0.029 4.344 4.320 -0.008 0.000 0.243 139 A C 1.199 178.853 177.584 0.117 0.000 1.063 139 A CA 0.430 52.492 52.037 0.043 0.000 0.757 139 A CB 0.653 19.641 19.000 -0.021 0.000 0.991 139 A HN -0.024 nan 8.150 nan 0.000 0.503 140 Q N 0.637 120.494 119.800 0.095 0.000 2.534 140 Q HA 0.072 4.407 4.340 -0.008 0.000 0.252 140 Q C 0.943 176.985 176.000 0.070 0.000 0.850 140 Q CA 1.347 57.179 55.803 0.049 0.000 0.974 140 Q CB -0.196 28.533 28.738 -0.015 0.000 1.205 140 Q HN 0.951 nan 8.270 nan 0.000 0.593 141 T N -1.712 112.898 114.554 0.094 0.000 2.927 141 T HA 0.427 4.772 4.350 -0.008 0.000 0.281 141 T C 1.032 175.835 174.700 0.173 0.000 0.998 141 T CA -0.645 61.504 62.100 0.081 0.000 1.019 141 T CB 1.818 70.700 68.868 0.023 0.000 1.061 141 T HN -0.028 nan 8.240 nan 0.000 0.518 142 R N -0.041 120.539 120.500 0.133 0.000 2.115 142 R HA -0.088 4.247 4.340 -0.008 0.000 0.230 142 R C 2.522 178.822 176.300 0.000 0.000 1.111 142 R CA 1.116 57.278 56.100 0.103 0.000 0.976 142 R CB -0.318 30.026 30.300 0.073 0.000 0.870 142 R HN 0.606 nan 8.270 nan 0.000 0.445 143 Q N 0.917 120.720 119.800 0.005 0.000 2.050 143 Q HA -0.173 4.162 4.340 -0.008 0.000 0.202 143 Q C 1.954 177.940 176.000 -0.024 0.000 0.980 143 Q CA 1.744 57.541 55.803 -0.011 0.000 0.840 143 Q CB 0.035 28.770 28.738 -0.005 0.000 0.898 143 Q HN 0.354 nan 8.270 nan 0.000 0.424 144 Q N -1.072 118.717 119.800 -0.018 0.000 2.079 144 Q HA -0.085 4.250 4.340 -0.008 0.000 0.200 144 Q C 2.009 177.963 176.000 -0.076 0.000 0.974 144 Q CA 1.256 57.042 55.803 -0.028 0.000 0.840 144 Q CB -0.216 28.519 28.738 -0.005 0.000 0.898 144 Q HN 0.433 nan 8.270 nan 0.000 0.430 145 A N 1.193 123.920 122.820 -0.154 0.000 1.898 145 A HA -0.102 4.213 4.320 -0.008 0.000 0.216 145 A C 2.322 179.791 177.584 -0.192 0.000 1.181 145 A CA 1.497 53.332 52.037 -0.337 0.000 0.620 145 A CB -0.795 17.672 19.000 -0.889 0.000 0.819 145 A HN 0.389 nan 8.150 nan 0.000 0.442 146 A N 0.006 122.752 122.820 -0.124 0.000 1.908 146 A HA 0.107 4.422 4.320 -0.008 0.000 0.218 146 A C 2.504 180.068 177.584 -0.033 0.000 1.181 146 A CA 2.197 54.197 52.037 -0.061 0.000 0.627 146 A CB -1.045 17.933 19.000 -0.038 0.000 0.818 146 A HN 1.092 nan 8.150 nan 0.000 0.445 147 A N -0.066 122.734 122.820 -0.032 0.000 1.908 147 A HA -0.123 4.192 4.320 -0.008 0.000 0.218 147 A C 2.127 179.711 177.584 0.000 0.000 1.181 147 A CA 1.647 53.675 52.037 -0.015 0.000 0.627 147 A CB -0.606 18.384 19.000 -0.016 0.000 0.818 147 A HN 0.527 nan 8.150 nan 0.000 0.445 148 I N -0.905 119.663 120.570 -0.003 0.000 2.252 148 I HA -0.267 3.898 4.170 -0.008 0.000 0.245 148 I C 2.658 178.841 176.117 0.110 0.000 1.102 148 I CA 1.407 62.733 61.300 0.043 0.000 1.385 148 I CB -0.343 37.668 38.000 0.017 0.000 1.064 148 I HN 0.328 nan 8.210 nan 0.000 0.414 149 M N -0.031 119.601 119.600 0.054 0.000 2.213 149 M HA -0.158 4.317 4.480 -0.008 0.000 0.263 149 M C 2.210 178.566 176.300 0.093 0.000 1.062 149 M CA 1.572 56.916 55.300 0.073 0.000 1.105 149 M CB -0.439 32.170 32.600 0.016 0.000 1.385 149 M HN 0.130 nan 8.290 nan 0.000 0.417 150 R N 0.309 120.838 120.500 0.049 0.000 2.285 150 R HA -0.107 4.228 4.340 -0.008 0.000 0.213 150 R C 1.695 178.007 176.300 0.020 0.000 1.068 150 R CA 0.798 56.916 56.100 0.029 0.000 1.004 150 R CB -0.227 30.078 30.300 0.009 0.000 0.873 150 R HN 0.594 nan 8.270 nan 0.000 0.467 151 Q N -1.053 118.764 119.800 0.027 0.000 2.432 151 Q HA -0.011 4.324 4.340 -0.008 0.000 0.205 151 Q C 1.016 176.888 176.000 -0.213 0.000 0.945 151 Q CA 0.648 56.402 55.803 -0.082 0.000 0.924 151 Q CB 0.425 29.099 28.738 -0.107 0.000 1.016 151 Q HN 0.555 nan 8.270 nan 0.000 0.503 152 H N -1.341 117.724 119.070 -0.008 0.000 2.800 152 H HA 0.269 4.820 4.556 -0.008 0.000 0.257 152 H C 0.223 175.549 175.328 -0.002 0.000 0.967 152 H CA 0.274 56.320 56.048 -0.004 0.000 1.192 152 H CB 1.210 30.967 29.762 -0.008 0.000 1.441 152 H HN 0.038 nan 8.280 nan 0.000 0.461 153 L N 0.824 122.116 121.223 0.115 0.000 2.354 153 L HA 0.331 4.666 4.340 -0.008 0.000 0.269 153 L C -0.103 176.788 176.870 0.035 0.000 1.005 153 L CA -0.534 54.343 54.840 0.062 0.000 0.819 153 L CB 2.048 44.135 42.059 0.046 0.000 1.311 153 L HN -0.067 nan 8.230 nan 0.000 0.423 154 N N -0.215 118.501 118.700 0.027 0.000 2.238 154 N HA 0.130 4.865 4.740 -0.008 0.000 0.235 154 N C -0.882 174.637 175.510 0.015 0.000 1.209 154 N CA -0.139 52.922 53.050 0.017 0.000 0.879 154 N CB 0.774 39.270 38.487 0.015 0.000 1.136 154 N HN 0.535 nan 8.380 nan 0.000 0.517 155 E N 0.438 120.646 120.200 0.015 0.000 2.121 155 E HA 0.059 4.404 4.350 -0.008 0.000 0.255 155 E C 0.180 176.774 176.600 -0.011 0.000 0.906 155 E CA -0.149 56.255 56.400 0.007 0.000 0.745 155 E CB 1.377 31.087 29.700 0.018 0.000 1.155 155 E HN 0.116 nan 8.360 nan 0.000 0.424 156 E N 2.770 122.963 120.200 -0.012 0.000 2.130 156 E HA -0.174 4.171 4.350 -0.008 0.000 0.196 156 E C 1.862 178.441 176.600 -0.035 0.000 0.998 156 E CA 1.921 58.310 56.400 -0.017 0.000 0.806 156 E CB -0.185 29.507 29.700 -0.013 0.000 0.738 156 E HN 0.682 nan 8.360 nan 0.000 0.459 157 G N -0.264 108.503 108.800 -0.055 0.000 2.418 157 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.217 157 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.217 157 G C 1.715 176.521 174.900 -0.158 0.000 1.158 157 G CA 1.057 46.095 45.100 -0.102 0.000 0.771 157 G HN 0.270 nan 8.290 nan 0.000 0.545 158 V N 1.095 120.909 119.914 -0.168 0.000 2.358 158 V HA -0.111 4.004 4.120 -0.008 0.000 0.246 158 V C 2.771 178.849 176.094 -0.026 0.000 1.047 158 V CA 1.332 63.522 62.300 -0.184 0.000 1.035 158 V CB -0.360 31.395 31.823 -0.113 0.000 0.658 158 V HN 0.387 nan 8.190 nan 0.000 0.452 159 I N -0.301 120.256 120.570 -0.022 0.000 2.163 159 I HA -0.258 3.907 4.170 -0.008 0.000 0.243 159 I C 2.746 178.870 176.117 0.011 0.000 1.085 159 I CA 1.357 62.655 61.300 -0.003 0.000 1.347 159 I CB -0.426 37.572 38.000 -0.004 0.000 1.044 159 I HN 0.314 nan 8.210 nan 0.000 0.408 160 Q N 0.043 119.846 119.800 0.005 0.000 2.119 160 Q HA -0.208 4.127 4.340 -0.008 0.000 0.201 160 Q C 2.101 178.127 176.000 0.042 0.000 0.972 160 Q CA 1.601 57.413 55.803 0.016 0.000 0.847 160 Q CB -0.621 28.119 28.738 0.003 0.000 0.903 160 Q HN 0.514 nan 8.270 nan 0.000 0.433 161 F N 1.248 121.128 119.950 -0.116 0.000 2.102 161 F HA -0.174 4.348 4.527 -0.007 0.000 0.298 161 F C 1.906 177.732 175.800 0.043 0.000 1.105 161 F CA 1.186 59.118 58.000 -0.113 0.000 1.239 161 F CB -0.479 38.308 39.000 -0.356 0.000 0.991 161 F HN -0.028 nan 8.300 nan 0.000 0.474 162 L N 0.053 121.119 121.223 -0.262 0.000 2.046 162 L HA -0.228 4.107 4.340 -0.008 0.000 0.208 162 L C 2.509 179.455 176.870 0.127 0.000 1.077 162 L CA 1.174 55.903 54.840 -0.185 0.000 0.747 162 L CB -0.827 41.187 42.059 -0.076 0.000 0.896 162 L HN 0.229 nan 8.230 nan 0.000 0.432 163 L N -0.375 120.914 121.223 0.110 0.000 2.353 163 L HA -0.160 4.175 4.340 -0.008 0.000 0.220 163 L C 2.434 179.353 176.870 0.081 0.000 1.133 163 L CA 0.544 55.462 54.840 0.130 0.000 0.798 163 L CB -0.472 41.617 42.059 0.050 0.000 0.922 163 L HN 0.212 nan 8.230 nan 0.000 0.445 164 K N -0.391 120.021 120.400 0.020 0.000 2.280 164 K HA -0.049 4.266 4.320 -0.008 0.000 0.202 164 K C 1.814 178.417 176.600 0.004 0.000 1.047 164 K CA 0.845 57.135 56.287 0.005 0.000 0.942 164 K CB -0.135 32.364 32.500 -0.003 0.000 0.739 164 K HN 0.176 nan 8.250 nan 0.000 0.457 165 S N 0.170 115.893 115.700 0.040 0.000 2.577 165 S HA 0.111 4.576 4.470 -0.008 0.000 0.219 165 S C -0.182 174.389 174.600 -0.049 0.000 0.962 165 S CA -0.527 57.670 58.200 -0.005 0.000 0.921 165 S CB -0.072 63.116 63.200 -0.020 0.000 0.789 165 S HN 0.154 nan 8.310 nan 0.000 0.497 166 F N 3.031 122.826 119.950 -0.257 0.000 2.303 166 F HA 0.511 5.035 4.527 -0.005 0.000 0.368 166 F C -0.685 174.900 175.800 -0.358 0.000 1.105 166 F CA -0.886 56.773 58.000 -0.570 0.000 1.153 166 F CB 0.451 38.962 39.000 -0.816 0.000 1.362 166 F HN -0.214 nan 8.300 nan 0.000 0.511 167 V N 5.104 124.642 119.914 -0.627 0.000 2.588 167 V HA 0.296 4.411 4.120 -0.008 0.000 0.304 167 V C -0.472 175.293 176.094 -0.550 0.000 1.042 167 V CA -1.145 60.877 62.300 -0.463 0.000 0.877 167 V CB 1.754 33.423 31.823 -0.257 0.000 0.996 167 V HN 0.649 nan 8.190 nan 0.000 0.425 168 D N 3.453 123.583 120.400 -0.450 0.000 2.772 168 D HA -0.196 4.439 4.640 -0.008 0.000 0.233 168 D C 1.252 177.253 176.300 -0.498 0.000 1.143 168 D CA 1.501 55.278 54.000 -0.372 0.000 0.700 168 D CB -1.020 39.628 40.800 -0.254 0.000 1.076 168 D HN 1.572 nan 8.370 nan 0.000 0.430 169 G N -0.609 107.680 108.800 -0.852 0.000 2.153 169 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.252 169 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.252 169 G C -0.017 174.353 174.900 -0.883 0.000 0.994 169 G CA 0.780 45.331 45.100 -0.915 0.000 0.698 169 G HN 0.427 nan 8.290 nan 0.000 0.521 170 E N -1.491 118.092 120.200 -1.029 0.000 2.367 170 E HA 0.459 4.804 4.350 -0.008 0.000 0.273 170 E C -0.678 175.574 176.600 -0.579 0.000 0.903 170 E CA -0.971 55.086 56.400 -0.572 0.000 0.764 170 E CB 0.951 30.476 29.700 -0.292 0.000 1.252 170 E HN 0.268 nan 8.360 nan 0.000 0.446 171 W N 2.168 123.379 121.300 -0.149 0.000 2.287 171 W HA 0.238 4.895 4.660 -0.006 0.000 0.313 171 W C 1.619 177.898 176.519 -0.400 0.000 1.267 171 W CA -0.536 56.603 57.345 -0.344 0.000 1.201 171 W CB 0.770 30.011 29.460 -0.365 0.000 1.196 171 W HN 0.271 nan 8.180 nan 0.000 0.536 172 R N 2.064 122.411 120.500 -0.255 0.000 2.115 172 R HA -0.059 4.276 4.340 -0.008 0.000 0.230 172 R C 0.466 176.747 176.300 -0.032 0.000 1.111 172 R CA 0.613 56.634 56.100 -0.132 0.000 0.976 172 R CB -0.756 29.491 30.300 -0.087 0.000 0.870 172 R HN 0.439 nan 8.270 nan 0.000 0.445 173 F N 0.216 120.262 119.950 0.161 0.000 2.380 173 F HA 0.324 4.847 4.527 -0.006 0.000 0.325 173 F C 0.567 176.403 175.800 0.061 0.000 1.136 173 F CA -2.138 55.871 58.000 0.016 0.000 1.171 173 F CB -0.068 38.869 39.000 -0.104 0.000 1.230 173 F HN -0.285 nan 8.300 nan 0.000 0.554 174 N N 1.742 120.603 118.700 0.268 0.000 2.663 174 N HA 0.115 4.850 4.740 -0.008 0.000 0.250 174 N C 0.834 176.505 175.510 0.268 0.000 1.129 174 N CA -0.102 53.079 53.050 0.219 0.000 0.995 174 N CB 0.461 39.030 38.487 0.136 0.000 1.324 174 N HN 0.592 nan 8.380 nan 0.000 0.512 175 V N 4.830 124.957 119.914 0.356 0.000 2.252 175 V HA -0.187 3.928 4.120 -0.008 0.000 0.249 175 V C -0.617 175.677 176.094 0.333 0.000 1.056 175 V CA 1.741 64.269 62.300 0.380 0.000 1.022 175 V CB -1.318 30.695 31.823 0.318 0.000 0.641 175 V HN 0.509 nan 8.190 nan 0.000 0.445 176 P HA -0.106 nan 4.420 nan 0.000 0.216 176 P C 1.906 179.335 177.300 0.215 0.000 1.150 176 P CA 1.275 64.487 63.100 0.187 0.000 0.837 176 P CB -0.064 31.711 31.700 0.126 0.000 0.786 177 V N -0.716 119.308 119.914 0.183 0.000 2.379 177 V HA -0.176 3.939 4.120 -0.008 0.000 0.245 177 V C 2.386 178.576 176.094 0.160 0.000 1.044 177 V CA 1.448 63.836 62.300 0.146 0.000 1.036 177 V CB -1.151 30.739 31.823 0.111 0.000 0.664 177 V HN 0.067 nan 8.190 nan 0.000 0.453 178 L N -0.872 120.477 121.223 0.211 0.000 2.131 178 L HA -0.206 4.129 4.340 -0.008 0.000 0.210 178 L C 2.394 179.479 176.870 0.358 0.000 1.092 178 L CA 1.872 56.856 54.840 0.239 0.000 0.759 178 L CB -0.542 41.622 42.059 0.175 0.000 0.903 178 L HN 0.575 nan 8.230 nan 0.000 0.435 179 W N 1.852 123.204 121.300 0.086 0.000 2.408 179 W HA -0.236 4.419 4.660 -0.008 0.000 0.311 179 W C 2.096 178.526 176.519 -0.147 0.000 1.190 179 W CA 1.996 59.136 57.345 -0.342 0.000 1.321 179 W CB -0.207 28.955 29.460 -0.498 0.000 1.143 179 W HN 0.269 nan 8.180 nan 0.000 0.501 180 D N 0.149 120.581 120.400 0.054 0.000 2.123 180 D HA -0.245 4.390 4.640 -0.008 0.000 0.196 180 D C 1.975 178.203 176.300 -0.120 0.000 0.992 180 D CA 1.735 55.715 54.000 -0.032 0.000 0.833 180 D CB -0.226 40.626 40.800 0.087 0.000 0.954 180 D HN 0.068 nan 8.370 nan 0.000 0.455 181 Q N -1.059 118.711 119.800 -0.050 0.000 2.360 181 Q HA -0.036 4.298 4.340 -0.008 0.000 0.202 181 Q C 1.094 176.996 176.000 -0.164 0.000 0.915 181 Q CA -0.152 55.610 55.803 -0.069 0.000 0.943 181 Q CB -0.055 28.715 28.738 0.054 0.000 1.064 181 Q HN 0.520 nan 8.270 nan 0.000 0.511 182 Y N 2.863 122.994 120.300 -0.281 0.000 2.102 182 Y HA -0.220 4.325 4.550 -0.009 0.000 0.280 182 Y C -0.804 174.956 175.900 -0.235 0.000 1.178 182 Y CA 2.115 60.074 58.100 -0.236 0.000 1.146 182 Y CB -1.028 37.237 38.460 -0.325 0.000 0.968 182 Y HN 0.140 nan 8.280 nan 0.000 0.504 183 P HA -0.160 nan 4.420 nan 0.000 0.218 183 P C 0.681 177.806 177.300 -0.291 0.000 1.148 183 P CA 2.363 65.257 63.100 -0.343 0.000 0.822 183 P CB -0.174 31.318 31.700 -0.348 0.000 0.784 184 H N -2.040 116.941 119.070 -0.148 0.000 2.470 184 H HA 0.096 4.647 4.556 -0.009 0.000 0.289 184 H C 1.872 177.120 175.328 -0.134 0.000 1.033 184 H CA 0.300 56.270 56.048 -0.130 0.000 1.331 184 H CB -0.298 29.373 29.762 -0.150 0.000 1.414 184 H HN 0.117 nan 8.280 nan 0.000 0.545 185 I N 0.682 121.175 120.570 -0.129 0.000 2.333 185 I HA -0.165 4.000 4.170 -0.008 0.000 0.246 185 I C 2.219 178.341 176.117 0.009 0.000 1.106 185 I CA 0.860 62.097 61.300 -0.106 0.000 1.411 185 I CB 0.022 37.894 38.000 -0.213 0.000 1.082 185 I HN 0.214 nan 8.210 nan 0.000 0.420 186 V N -1.241 118.530 119.914 -0.239 0.000 3.306 186 V HA 0.238 4.353 4.120 -0.008 0.000 0.264 186 V C 1.289 177.399 176.094 0.026 0.000 1.149 186 V CA 0.478 62.711 62.300 -0.111 0.000 1.143 186 V CB -1.604 30.047 31.823 -0.287 0.000 0.767 186 V HN 0.244 nan 8.190 nan 0.000 0.476 187 G N -0.934 107.885 108.800 0.031 0.000 2.508 187 G HA2 0.404 4.359 3.960 -0.008 0.000 0.278 187 G HA3 0.404 4.359 3.960 -0.008 0.000 0.278 187 G C -1.122 173.954 174.900 0.293 0.000 1.389 187 G CA -0.368 44.769 45.100 0.062 0.000 1.050 187 G HN 0.520 nan 8.290 nan 0.000 0.522 188 W N -1.005 120.275 121.300 -0.033 0.000 3.499 188 W HA 0.420 5.075 4.660 -0.009 0.000 0.288 188 W C -1.944 174.566 176.519 -0.015 0.000 1.258 188 W CA -0.516 56.819 57.345 -0.016 0.000 1.203 188 W CB 1.799 31.175 29.460 -0.140 0.000 1.325 188 W HN 0.534 nan 8.180 nan 0.000 0.564 189 E N 3.811 123.509 120.200 -0.837 0.000 2.155 189 E HA 0.308 4.653 4.350 -0.008 0.000 0.264 189 E C -0.675 175.394 176.600 -0.885 0.000 0.886 189 E CA -0.336 55.692 56.400 -0.621 0.000 0.752 189 E CB 1.206 30.629 29.700 -0.461 0.000 1.133 189 E HN 0.213 nan 8.360 nan 0.000 0.414 190 K N 4.020 124.218 120.400 -0.336 0.000 2.524 190 K HA 0.136 4.451 4.320 -0.008 0.000 0.279 190 K C 0.442 176.971 176.600 -0.120 0.000 0.993 190 K CA 0.390 56.639 56.287 -0.063 0.000 1.030 190 K CB 0.144 32.677 32.500 0.055 0.000 0.891 190 K HN 0.587 nan 8.250 nan 0.000 0.488 191 I N -0.337 120.240 120.570 0.011 0.000 2.910 191 I HA 0.557 4.722 4.170 -0.008 0.000 0.310 191 I C -2.549 173.562 176.117 -0.010 0.000 1.043 191 I CA -3.172 58.110 61.300 -0.030 0.000 1.053 191 I CB 1.622 39.621 38.000 -0.001 0.000 1.242 191 I HN 0.303 nan 8.210 nan 0.000 0.452 192 P HA 0.224 nan 4.420 nan 0.000 0.272 192 P C -0.655 176.615 177.300 -0.050 0.000 1.230 192 P CA -0.290 62.795 63.100 -0.024 0.000 0.788 192 P CB 0.549 32.243 31.700 -0.009 0.000 0.949 193 A N 1.286 124.075 122.820 -0.053 0.000 2.498 193 A HA 0.147 4.462 4.320 -0.008 0.000 0.239 193 A C -0.888 176.688 177.584 -0.013 0.000 1.068 193 A CA -0.039 51.945 52.037 -0.088 0.000 0.766 193 A CB -0.434 18.527 19.000 -0.065 0.000 1.003 193 A HN 0.610 nan 8.150 nan 0.000 0.497 194 W N 2.619 123.739 121.300 -0.299 0.000 2.283 194 W HA 0.406 5.062 4.660 -0.008 0.000 0.317 194 W C -0.954 175.521 176.519 -0.073 0.000 1.042 194 W CA -1.031 56.239 57.345 -0.124 0.000 1.348 194 W CB 1.121 30.525 29.460 -0.094 0.000 1.216 194 W HN 0.659 nan 8.180 nan 0.000 0.404 195 D N 5.492 125.654 120.400 -0.397 0.000 2.934 195 D HA 0.042 4.677 4.640 -0.008 0.000 0.237 195 D C -0.137 175.554 176.300 -1.016 0.000 1.158 195 D CA 0.650 54.318 54.000 -0.553 0.000 0.971 195 D CB -0.309 40.221 40.800 -0.450 0.000 1.123 195 D HN 0.367 nan 8.370 nan 0.000 0.467 196 H N -0.766 117.954 119.070 -0.585 0.000 3.012 196 H HA 0.295 4.846 4.556 -0.008 0.000 0.367 196 H C -2.543 172.640 175.328 -0.242 0.000 1.211 196 H CA -1.729 53.938 56.048 -0.635 0.000 1.139 196 H CB 1.790 30.726 29.762 -1.376 0.000 1.838 196 H HN -0.160 nan 8.280 nan 0.000 0.550 197 P HA 0.198 nan 4.420 nan 0.000 0.264 197 P C -1.002 176.610 177.300 0.520 0.000 1.193 197 P CA 0.203 63.484 63.100 0.302 0.000 0.763 197 P CB 0.553 32.447 31.700 0.324 0.000 0.810 198 A N 3.470 126.551 122.820 0.433 0.000 2.449 198 A HA 0.641 4.956 4.320 -0.008 0.000 0.302 198 A C -1.537 175.982 177.584 -0.108 0.000 1.048 198 A CA -0.638 51.575 52.037 0.293 0.000 0.708 198 A CB 1.011 20.349 19.000 0.565 0.000 1.274 198 A HN 0.504 nan 8.150 nan 0.000 0.410 199 L N 1.921 122.757 121.223 -0.645 0.000 2.282 199 L HA 0.815 5.150 4.340 -0.008 0.000 0.288 199 L C -1.685 174.911 176.870 -0.456 0.000 1.033 199 L CA -0.267 54.242 54.840 -0.552 0.000 0.807 199 L CB 0.442 41.959 42.059 -0.904 0.000 1.209 199 L HN 0.514 nan 8.230 nan 0.000 0.423 200 F N 5.785 125.615 119.950 -0.200 0.000 2.458 200 F HA 0.540 5.062 4.527 -0.008 0.000 0.336 200 F C 0.016 175.765 175.800 -0.086 0.000 1.114 200 F CA -0.462 57.445 58.000 -0.155 0.000 0.987 200 F CB 1.534 40.459 39.000 -0.126 0.000 1.130 200 F HN 0.245 nan 8.300 nan 0.000 0.458 201 I N 5.619 126.200 120.570 0.017 0.000 2.555 201 I HA 0.298 4.463 4.170 -0.008 0.000 0.275 201 I C -2.648 173.495 176.117 0.043 0.000 1.082 201 I CA -1.883 59.428 61.300 0.020 0.000 1.167 201 I CB 0.984 38.942 38.000 -0.070 0.000 1.312 201 I HN 0.255 nan 8.210 nan 0.000 0.493 202 P HA 0.231 nan 4.420 nan 0.000 0.281 202 P C 0.160 177.506 177.300 0.076 0.000 1.249 202 P CA -0.283 62.872 63.100 0.092 0.000 0.810 202 P CB 0.985 32.755 31.700 0.116 0.000 1.008 203 G N 0.601 109.445 108.800 0.073 0.000 2.353 203 G HA2 0.375 4.330 3.960 -0.008 0.000 0.284 203 G HA3 0.375 4.330 3.960 -0.008 0.000 0.284 203 G C 1.238 176.186 174.900 0.081 0.000 1.172 203 G CA -0.386 44.753 45.100 0.066 0.000 0.854 203 G HN 0.577 nan 8.290 nan 0.000 0.485 204 G N 1.677 110.520 108.800 0.071 0.000 2.462 204 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.220 204 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.220 204 G C 1.022 175.962 174.900 0.066 0.000 1.121 204 G CA 0.314 45.453 45.100 0.066 0.000 0.758 204 G HN 0.548 nan 8.290 nan 0.000 0.559 205 N N 0.057 118.800 118.700 0.070 0.000 2.380 205 N HA 0.186 4.921 4.740 -0.008 0.000 0.255 205 N C -0.531 175.035 175.510 0.093 0.000 1.158 205 N CA 0.063 53.156 53.050 0.072 0.000 0.878 205 N CB 1.029 39.555 38.487 0.065 0.000 1.138 205 N HN 0.184 nan 8.380 nan 0.000 0.509 206 S N 0.836 116.602 115.700 0.110 0.000 2.548 206 S HA 0.525 4.990 4.470 -0.008 0.000 0.286 206 S C -2.180 172.517 174.600 0.161 0.000 1.098 206 S CA -1.293 56.999 58.200 0.154 0.000 0.930 206 S CB 1.963 65.276 63.200 0.188 0.000 1.070 206 S HN -0.009 nan 8.310 nan 0.000 0.480 207 P HA 0.158 nan 4.420 nan 0.000 0.261 207 P C 0.485 177.894 177.300 0.182 0.000 1.268 207 P CA 0.084 63.259 63.100 0.126 0.000 0.833 207 P CB -0.113 31.610 31.700 0.038 0.000 1.231 208 Y N 0.691 120.995 120.300 0.008 0.000 2.274 208 Y HA -0.096 4.449 4.550 -0.008 0.000 0.290 208 Y C 1.707 177.705 175.900 0.163 0.000 1.145 208 Y CA 0.973 59.050 58.100 -0.039 0.000 1.203 208 Y CB 0.011 38.388 38.460 -0.139 0.000 0.984 208 Y HN -0.229 nan 8.280 nan 0.000 0.533 209 V N -1.103 119.011 119.914 0.333 0.000 2.838 209 V HA 0.177 4.292 4.120 -0.008 0.000 0.363 209 V C 0.182 176.427 176.094 0.252 0.000 1.324 209 V CA -0.510 61.959 62.300 0.282 0.000 1.220 209 V CB -0.135 31.795 31.823 0.179 0.000 1.328 209 V HN -0.004 nan 8.190 nan 0.000 0.595 210 S N 0.863 116.749 115.700 0.310 0.000 2.596 210 S HA 0.128 4.593 4.470 -0.008 0.000 0.260 210 S C 1.450 176.056 174.600 0.010 0.000 1.336 210 S CA -0.104 58.163 58.200 0.112 0.000 0.993 210 S CB 1.260 64.484 63.200 0.040 0.000 0.923 210 S HN 0.662 nan 8.310 nan 0.000 0.567 211 E N 1.528 121.699 120.200 -0.049 0.000 2.171 211 E HA -0.261 4.084 4.350 -0.008 0.000 0.197 211 E C 2.077 178.588 176.600 -0.149 0.000 0.997 211 E CA 1.981 58.336 56.400 -0.075 0.000 0.810 211 E CB -0.355 29.307 29.700 -0.063 0.000 0.738 211 E HN 0.731 nan 8.360 nan 0.000 0.467 212 Q N -1.280 118.340 119.800 -0.300 0.000 2.364 212 Q HA -0.194 4.141 4.340 -0.008 0.000 0.209 212 Q C 0.857 176.604 176.000 -0.422 0.000 0.977 212 Q CA 1.504 57.058 55.803 -0.415 0.000 0.885 212 Q CB -0.382 27.996 28.738 -0.600 0.000 0.941 212 Q HN 0.422 nan 8.270 nan 0.000 0.464 213 Y N -0.183 120.093 120.300 -0.041 0.000 2.458 213 Y HA 0.310 4.855 4.550 -0.008 0.000 0.256 213 Y C 2.067 177.911 175.900 -0.093 0.000 1.159 213 Y CA -0.610 57.444 58.100 -0.078 0.000 1.261 213 Y CB 0.047 38.451 38.460 -0.095 0.000 1.119 213 Y HN 0.043 nan 8.280 nan 0.000 0.524 214 R N 0.993 121.502 120.500 0.015 0.000 2.083 214 R HA -0.176 4.159 4.340 -0.008 0.000 0.237 214 R C 1.297 177.577 176.300 -0.032 0.000 1.137 214 R CA 2.273 58.356 56.100 -0.029 0.000 0.951 214 R CB -0.110 30.167 30.300 -0.039 0.000 0.851 214 R HN 0.232 nan 8.270 nan 0.000 0.434 215 D N 0.361 120.748 120.400 -0.020 0.000 2.117 215 D HA -0.151 4.484 4.640 -0.008 0.000 0.197 215 D C 1.456 177.755 176.300 -0.002 0.000 0.987 215 D CA 1.264 55.256 54.000 -0.013 0.000 0.829 215 D CB -0.361 40.432 40.800 -0.011 0.000 0.961 215 D HN 0.282 nan 8.370 nan 0.000 0.460 216 D N 0.519 120.925 120.400 0.011 0.000 2.144 216 D HA -0.089 4.546 4.640 -0.008 0.000 0.200 216 D C 2.225 178.530 176.300 0.009 0.000 0.978 216 D CA 0.144 54.158 54.000 0.022 0.000 0.833 216 D CB -0.315 40.505 40.800 0.033 0.000 0.961 216 D HN 0.190 nan 8.370 nan 0.000 0.470 217 L N 0.175 121.379 121.223 -0.033 0.000 2.017 217 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 217 L C 2.154 179.018 176.870 -0.011 0.000 1.073 217 L CA 1.024 55.818 54.840 -0.078 0.000 0.745 217 L CB -0.092 41.822 42.059 -0.242 0.000 0.894 217 L HN 0.005 nan 8.230 nan 0.000 0.432 218 L N -0.401 120.802 121.223 -0.033 0.000 2.275 218 L HA -0.105 4.230 4.340 -0.008 0.000 0.215 218 L C 2.678 179.556 176.870 0.014 0.000 1.119 218 L CA 0.695 55.534 54.840 -0.003 0.000 0.790 218 L CB -0.669 41.378 42.059 -0.019 0.000 0.919 218 L HN 0.340 nan 8.230 nan 0.000 0.443 219 A N -0.450 122.377 122.820 0.012 0.000 2.015 219 A HA -0.177 4.138 4.320 -0.008 0.000 0.219 219 A C 2.155 179.731 177.584 -0.012 0.000 1.163 219 A CA 1.272 53.312 52.037 0.005 0.000 0.646 219 A CB -0.136 18.874 19.000 0.016 0.000 0.806 219 A HN 0.500 nan 8.150 nan 0.000 0.448 220 Q N -2.586 117.208 119.800 -0.010 0.000 2.396 220 Q HA 0.254 4.589 4.340 -0.008 0.000 0.220 220 Q C -0.685 175.018 176.000 -0.494 0.000 0.900 220 Q CA 0.272 55.980 55.803 -0.158 0.000 0.925 220 Q CB 0.539 29.271 28.738 -0.010 0.000 1.065 220 Q HN 0.597 nan 8.270 nan 0.000 0.535 221 F N 1.344 121.370 119.950 0.128 0.000 2.622 221 F HA 0.286 4.808 4.527 -0.008 0.000 0.338 221 F C -1.881 173.977 175.800 0.095 0.000 1.334 221 F CA -2.108 56.014 58.000 0.203 0.000 1.179 221 F CB 1.480 40.657 39.000 0.296 0.000 1.471 221 F HN -0.065 nan 8.300 nan 0.000 0.576 222 P HA -0.183 nan 4.420 nan 0.000 0.221 222 P C 0.359 177.707 177.300 0.081 0.000 1.145 222 P CA 1.392 64.530 63.100 0.062 0.000 0.795 222 P CB 0.343 32.049 31.700 0.009 0.000 0.775 223 Q N -0.519 119.363 119.800 0.137 0.000 2.201 223 Q HA 0.394 4.729 4.340 -0.008 0.000 0.236 223 Q C 0.304 176.430 176.000 0.211 0.000 0.857 223 Q CA -0.585 55.298 55.803 0.133 0.000 1.025 223 Q CB 0.474 29.266 28.738 0.091 0.000 1.124 223 Q HN 0.125 nan 8.270 nan 0.000 0.473 224 A N 1.474 124.428 122.820 0.225 0.000 2.462 224 A HA 0.321 4.636 4.320 -0.008 0.000 0.243 224 A C -0.139 177.533 177.584 0.146 0.000 1.076 224 A CA 0.040 52.224 52.037 0.244 0.000 0.773 224 A CB 0.346 19.358 19.000 0.020 0.000 1.010 224 A HN 0.325 nan 8.150 nan 0.000 0.493 225 R N 1.163 121.769 120.500 0.177 0.000 2.439 225 R HA 0.561 4.896 4.340 -0.008 0.000 0.310 225 R C -0.595 175.788 176.300 0.137 0.000 0.955 225 R CA -0.294 55.876 56.100 0.117 0.000 0.853 225 R CB 2.105 32.471 30.300 0.109 0.000 1.171 225 R HN 0.784 nan 8.270 nan 0.000 0.449 226 A N 2.347 125.224 122.820 0.096 0.000 2.276 226 A HA 0.289 4.604 4.320 -0.008 0.000 0.316 226 A C -1.033 176.626 177.584 0.126 0.000 1.229 226 A CA -0.503 51.603 52.037 0.116 0.000 0.851 226 A CB 0.302 19.334 19.000 0.053 0.000 1.165 226 A HN 0.921 nan 8.150 nan 0.000 0.513 227 H N 2.486 121.584 119.070 0.047 0.000 2.736 227 H HA 0.480 5.031 4.556 -0.008 0.000 0.271 227 H C -1.085 174.263 175.328 0.033 0.000 1.184 227 H CA -0.579 55.489 56.048 0.033 0.000 1.378 227 H CB 0.720 30.496 29.762 0.024 0.000 1.428 227 H HN 0.420 nan 8.280 nan 0.000 0.500 228 V N 5.961 125.992 119.914 0.196 0.000 2.555 228 V HA 0.023 4.138 4.120 -0.008 0.000 0.286 228 V C 0.366 176.570 176.094 0.184 0.000 1.044 228 V CA -0.356 62.036 62.300 0.153 0.000 1.026 228 V CB 0.771 32.645 31.823 0.086 0.000 0.981 228 V HN 0.671 nan 8.190 nan 0.000 0.480 229 I N 4.736 125.386 120.570 0.135 0.000 2.291 229 I HA 0.370 4.535 4.170 -0.008 0.000 0.290 229 I C 0.827 176.988 176.117 0.073 0.000 1.050 229 I CA -0.312 61.051 61.300 0.105 0.000 1.245 229 I CB 0.647 38.680 38.000 0.055 0.000 1.405 229 I HN 0.709 nan 8.210 nan 0.000 0.478 230 A N 4.507 127.368 122.820 0.068 0.000 2.531 230 A HA 0.436 4.751 4.320 -0.008 0.000 0.236 230 A C 1.369 178.978 177.584 0.043 0.000 1.062 230 A CA 0.569 52.637 52.037 0.051 0.000 0.760 230 A CB -0.176 18.850 19.000 0.043 0.000 0.995 230 A HN 1.339 nan 8.150 nan 0.000 0.501 231 G N -0.059 108.765 108.800 0.040 0.000 2.225 231 G HA2 0.196 4.151 3.960 -0.008 0.000 0.267 231 G HA3 0.196 4.151 3.960 -0.008 0.000 0.267 231 G C 0.320 175.242 174.900 0.037 0.000 1.024 231 G CA 0.704 45.826 45.100 0.036 0.000 0.784 231 G HN 2.255 nan 8.290 nan 0.000 0.507 232 A N -0.922 121.924 122.820 0.043 0.000 2.365 232 A HA 0.963 5.278 4.320 -0.008 0.000 0.318 232 A C 0.779 178.399 177.584 0.060 0.000 1.091 232 A CA 0.562 52.623 52.037 0.041 0.000 0.763 232 A CB 1.476 20.492 19.000 0.028 0.000 1.248 232 A HN 1.553 nan 8.150 nan 0.000 0.442 233 G N -0.715 108.131 108.800 0.076 0.000 2.531 233 G HA2 0.336 4.291 3.960 -0.008 0.000 0.253 233 G HA3 0.336 4.291 3.960 -0.008 0.000 0.253 233 G C 0.740 175.707 174.900 0.112 0.000 1.439 233 G CA 0.384 45.557 45.100 0.121 0.000 1.056 233 G HN 0.972 nan 8.290 nan 0.000 0.555 234 H N -1.222 117.844 119.070 -0.007 0.000 2.387 234 H HA -0.020 4.531 4.556 -0.008 0.000 0.299 234 H C 0.683 175.840 175.328 -0.284 0.000 1.090 234 H CA 1.041 56.919 56.048 -0.283 0.000 1.332 234 H CB 0.044 29.433 29.762 -0.623 0.000 1.386 234 H HN 0.362 nan 8.280 nan 0.000 0.516 235 W N 1.763 122.915 121.300 -0.247 0.000 1.611 235 W HA 0.180 4.835 4.660 -0.008 0.000 0.395 235 W C 0.754 176.962 176.519 -0.519 0.000 0.698 235 W CA -0.239 56.765 57.345 -0.567 0.000 1.845 235 W CB 0.082 29.178 29.460 -0.608 0.000 1.818 235 W HN 0.068 nan 8.180 nan 0.000 0.270 236 V N 0.827 120.625 119.914 -0.194 0.000 2.282 236 V HA -0.387 3.728 4.120 -0.008 0.000 0.249 236 V C 2.723 178.748 176.094 -0.115 0.000 1.057 236 V CA 2.395 64.640 62.300 -0.093 0.000 1.032 236 V CB -0.941 30.864 31.823 -0.030 0.000 0.645 236 V HN 0.504 nan 8.190 nan 0.000 0.447 237 H N 0.836 119.808 119.070 -0.164 0.000 2.491 237 H HA 0.044 4.595 4.556 -0.009 0.000 0.290 237 H C 2.155 177.435 175.328 -0.080 0.000 1.050 237 H CA 1.627 57.599 56.048 -0.125 0.000 1.309 237 H CB -0.507 29.161 29.762 -0.157 0.000 1.392 237 H HN 0.438 nan 8.280 nan 0.000 0.554 238 A N 1.371 123.843 122.820 -0.579 0.000 1.970 238 A HA -0.073 4.242 4.320 -0.008 0.000 0.216 238 A C 2.261 179.751 177.584 -0.157 0.000 1.170 238 A CA 0.940 52.781 52.037 -0.326 0.000 0.645 238 A CB -0.097 18.678 19.000 -0.374 0.000 0.816 238 A HN 0.492 nan 8.150 nan 0.000 0.447 239 E N -0.351 119.770 120.200 -0.132 0.000 2.086 239 E HA 0.016 4.361 4.350 -0.008 0.000 0.190 239 E C 0.083 176.659 176.600 -0.040 0.000 0.975 239 E CA 0.686 57.048 56.400 -0.063 0.000 0.813 239 E CB 0.076 29.755 29.700 -0.036 0.000 0.768 239 E HN 0.349 nan 8.360 nan 0.000 0.457 240 K N 1.003 121.380 120.400 -0.038 0.000 2.954 240 K HA 0.169 4.484 4.320 -0.008 0.000 0.171 240 K C -2.290 174.300 176.600 -0.017 0.000 1.079 240 K CA -1.109 55.167 56.287 -0.019 0.000 0.908 240 K CB 1.746 34.241 32.500 -0.007 0.000 1.142 240 K HN -0.034 nan 8.250 nan 0.000 0.613 241 P HA -0.204 nan 4.420 nan 0.000 0.216 241 P C 0.380 177.675 177.300 -0.008 0.000 1.150 241 P CA 1.290 64.391 63.100 0.001 0.000 0.837 241 P CB 0.373 32.078 31.700 0.008 0.000 0.786 242 D N 0.397 120.793 120.400 -0.007 0.000 2.097 242 D HA -0.109 4.526 4.640 -0.008 0.000 0.195 242 D C 2.188 178.478 176.300 -0.017 0.000 0.989 242 D CA 1.613 55.608 54.000 -0.008 0.000 0.827 242 D CB -0.690 40.110 40.800 0.000 0.000 0.966 242 D HN 0.135 nan 8.370 nan 0.000 0.456 243 A N 0.920 123.730 122.820 -0.017 0.000 1.933 243 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 243 A C 2.577 180.103 177.584 -0.097 0.000 1.175 243 A CA 1.118 53.138 52.037 -0.030 0.000 0.628 243 A CB -0.709 18.288 19.000 -0.004 0.000 0.814 243 A HN 0.138 nan 8.150 nan 0.000 0.444 244 V N -0.050 119.816 119.914 -0.080 0.000 2.358 244 V HA -0.237 3.878 4.120 -0.008 0.000 0.246 244 V C 2.540 178.570 176.094 -0.106 0.000 1.047 244 V CA 1.898 64.133 62.300 -0.108 0.000 1.035 244 V CB -0.712 31.080 31.823 -0.051 0.000 0.658 244 V HN 0.569 nan 8.190 nan 0.000 0.452 245 L N -0.658 120.527 121.223 -0.063 0.000 2.083 245 L HA -0.153 4.182 4.340 -0.008 0.000 0.209 245 L C 2.792 179.637 176.870 -0.042 0.000 1.083 245 L CA 1.494 56.306 54.840 -0.047 0.000 0.752 245 L CB -0.538 41.505 42.059 -0.026 0.000 0.899 245 L HN 0.245 nan 8.230 nan 0.000 0.433 246 R N -0.204 120.268 120.500 -0.046 0.000 2.081 246 R HA -0.147 4.188 4.340 -0.008 0.000 0.235 246 R C 2.415 178.696 176.300 -0.032 0.000 1.131 246 R CA 1.381 57.471 56.100 -0.018 0.000 0.960 246 R CB -0.497 29.807 30.300 0.007 0.000 0.856 246 R HN 0.358 nan 8.270 nan 0.000 0.436 247 A N 1.308 124.023 122.820 -0.175 0.000 1.873 247 A HA -0.127 4.188 4.320 -0.008 0.000 0.215 247 A C 2.170 179.735 177.584 -0.031 0.000 1.186 247 A CA 1.128 53.021 52.037 -0.240 0.000 0.616 247 A CB -0.451 18.128 19.000 -0.702 0.000 0.823 247 A HN 0.160 nan 8.150 nan 0.000 0.442 248 I N -0.902 119.644 120.570 -0.041 0.000 2.142 248 I HA -0.281 3.884 4.170 -0.008 0.000 0.240 248 I C 2.805 178.977 176.117 0.091 0.000 1.078 248 I CA 1.508 62.832 61.300 0.040 0.000 1.343 248 I CB -0.350 37.638 38.000 -0.020 0.000 1.046 248 I HN 0.287 nan 8.210 nan 0.000 0.405 249 R N 0.132 120.658 120.500 0.043 0.000 2.096 249 R HA -0.163 4.172 4.340 -0.008 0.000 0.235 249 R C 2.432 178.775 176.300 0.072 0.000 1.127 249 R CA 1.053 57.182 56.100 0.048 0.000 0.968 249 R CB -0.372 29.946 30.300 0.030 0.000 0.861 249 R HN 0.342 nan 8.270 nan 0.000 0.440 250 R N 0.135 120.693 120.500 0.097 0.000 2.091 250 R HA -0.227 4.108 4.340 -0.008 0.000 0.238 250 R C 2.133 178.525 176.300 0.154 0.000 1.136 250 R CA 1.770 57.941 56.100 0.119 0.000 0.959 250 R CB -0.397 29.994 30.300 0.151 0.000 0.856 250 R HN 0.243 nan 8.270 nan 0.000 0.437 251 Y N 1.211 121.542 120.300 0.052 0.000 2.163 251 Y HA -0.118 4.427 4.550 -0.009 0.000 0.288 251 Y C 1.872 177.804 175.900 0.053 0.000 1.136 251 Y CA 1.524 59.659 58.100 0.058 0.000 1.147 251 Y CB -0.342 38.149 38.460 0.052 0.000 0.987 251 Y HN 0.030 nan 8.280 nan 0.000 0.509 252 L N 0.203 121.365 121.223 -0.102 0.000 2.131 252 L HA -0.231 4.104 4.340 -0.008 0.000 0.210 252 L C 1.893 178.706 176.870 -0.096 0.000 1.092 252 L CA 1.756 56.490 54.840 -0.176 0.000 0.759 252 L CB -0.675 41.367 42.059 -0.029 0.000 0.903 252 L HN 0.333 nan 8.230 nan 0.000 0.435 253 N N -0.722 117.960 118.700 -0.029 0.000 2.381 253 N HA -0.092 4.643 4.740 -0.008 0.000 0.182 253 N C 0.361 175.860 175.510 -0.018 0.000 1.025 253 N CA 0.061 53.107 53.050 -0.007 0.000 0.888 253 N CB 0.086 38.585 38.487 0.019 0.000 0.965 253 N HN 0.335 nan 8.380 nan 0.000 0.438 254 D N 0.000 120.380 120.400 -0.034 0.000 6.856 254 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 254 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 254 D CB 0.000 40.802 40.800 0.004 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683