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 2wog_1_B DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE XXXXGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNKPE 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.503 175.510 -0.012 0.000 1.280 18 N CA 0.000 53.036 53.050 -0.022 0.000 0.885 18 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 19 I N 1.441 122.010 120.570 -0.002 0.000 2.826 19 I HA -0.154 4.015 4.170 -0.001 0.000 0.295 19 I C 1.267 177.398 176.117 0.023 0.000 1.213 19 I CA 0.859 62.172 61.300 0.022 0.000 1.436 19 I CB 0.210 38.231 38.000 0.035 0.000 1.348 19 I HN 0.350 nan 8.210 nan 0.000 0.570 20 Q N 6.309 126.131 119.800 0.037 0.000 2.286 20 Q HA 0.397 4.736 4.340 -0.001 0.000 0.257 20 Q C -1.459 174.589 176.000 0.081 0.000 0.941 20 Q CA -0.471 55.360 55.803 0.047 0.000 0.912 20 Q CB 1.298 30.058 28.738 0.038 0.000 1.192 20 Q HN 0.513 nan 8.270 nan 0.000 0.410 21 V N 5.522 125.500 119.914 0.108 0.000 2.483 21 V HA 0.458 4.577 4.120 -0.001 0.000 0.297 21 V C -0.277 175.915 176.094 0.163 0.000 1.027 21 V CA -0.699 61.691 62.300 0.149 0.000 0.855 21 V CB 1.440 33.392 31.823 0.215 0.000 0.995 21 V HN 0.694 nan 8.190 nan 0.000 0.424 22 V N 3.609 123.563 119.914 0.067 0.000 3.046 22 V HA 0.907 5.026 4.120 -0.001 0.000 0.316 22 V C -0.810 175.193 176.094 -0.153 0.000 1.104 22 V CA -0.705 61.603 62.300 0.013 0.000 1.006 22 V CB 2.351 34.282 31.823 0.180 0.000 1.058 22 V HN 0.478 nan 8.190 nan 0.000 0.440 23 V N 2.999 122.785 119.914 -0.214 0.000 2.604 23 V HA 0.670 4.789 4.120 -0.001 0.000 0.305 23 V C -0.180 175.940 176.094 0.043 0.000 1.043 23 V CA -0.648 61.505 62.300 -0.246 0.000 0.888 23 V CB 1.798 33.312 31.823 -0.514 0.000 0.995 23 V HN 1.070 nan 8.190 nan 0.000 0.429 24 R N 2.945 123.479 120.500 0.056 0.000 2.513 24 R HA 0.589 4.928 4.340 -0.001 0.000 0.301 24 R C -1.232 175.089 176.300 0.034 0.000 0.968 24 R CA -0.335 55.839 56.100 0.123 0.000 0.872 24 R CB 1.455 31.818 30.300 0.105 0.000 1.177 24 R HN 0.783 nan 8.270 nan 0.000 0.444 25 C N 5.790 125.108 119.300 0.030 0.000 2.307 25 C HA 0.500 4.959 4.460 -0.001 0.000 0.340 25 C C 0.404 175.369 174.990 -0.041 0.000 1.275 25 C CA -0.683 58.319 59.018 -0.027 0.000 1.811 25 C CB 0.032 27.748 27.740 -0.041 0.000 2.372 25 C HN 0.983 nan 8.230 nan 0.000 0.531 26 R N 5.779 126.231 120.500 -0.082 0.000 2.560 26 R HA 0.650 4.989 4.340 -0.001 0.000 0.270 26 R C -2.693 173.510 176.300 -0.161 0.000 1.074 26 R CA -0.987 55.046 56.100 -0.112 0.000 1.140 26 R CB -0.184 30.031 30.300 -0.140 0.000 1.073 26 R HN 0.414 nan 8.270 nan 0.000 0.527 27 P HA -0.002 nan 4.420 nan 0.000 0.272 27 P C -0.675 176.534 177.300 -0.153 0.000 1.240 27 P CA -0.266 62.754 63.100 -0.134 0.000 0.791 27 P CB 0.261 31.934 31.700 -0.045 0.000 0.978 28 F N 0.755 120.692 119.950 -0.021 0.000 2.628 28 F HA -0.037 4.490 4.527 -0.001 0.000 0.362 28 F C 1.653 177.432 175.800 -0.035 0.000 1.148 28 F CA 0.557 58.545 58.000 -0.020 0.000 1.352 28 F CB -0.070 38.928 39.000 -0.003 0.000 1.081 28 F HN 0.387 nan 8.300 nan 0.000 0.605 29 N N 1.790 120.598 118.700 0.179 0.000 2.530 29 N HA 0.230 4.969 4.740 -0.001 0.000 0.283 29 N C 0.314 175.868 175.510 0.074 0.000 1.238 29 N CA -0.769 52.327 53.050 0.077 0.000 0.971 29 N CB 0.446 38.949 38.487 0.025 0.000 1.195 29 N HN 0.431 nan 8.380 nan 0.000 0.583 30 L N -0.701 120.542 121.223 0.033 0.000 2.093 30 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 30 L C 2.157 179.031 176.870 0.007 0.000 1.085 30 L CA 1.806 56.656 54.840 0.017 0.000 0.755 30 L CB -1.570 40.494 42.059 0.009 0.000 0.904 30 L HN 0.847 nan 8.230 nan 0.000 0.435 31 A N -0.144 122.683 122.820 0.012 0.000 1.902 31 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 31 A C 2.125 179.712 177.584 0.004 0.000 1.181 31 A CA 1.552 53.593 52.037 0.006 0.000 0.623 31 A CB -0.366 18.640 19.000 0.009 0.000 0.818 31 A HN 0.462 nan 8.150 nan 0.000 0.443 32 E N -0.466 119.754 120.200 0.032 0.000 2.051 32 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 32 E C 2.341 178.889 176.600 -0.087 0.000 0.991 32 E CA 1.257 57.675 56.400 0.031 0.000 0.799 32 E CB -0.188 29.635 29.700 0.206 0.000 0.748 32 E HN 0.517 nan 8.360 nan 0.000 0.449 33 R N 0.624 121.067 120.500 -0.095 0.000 2.096 33 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 33 R C 2.149 178.390 176.300 -0.099 0.000 1.127 33 R CA 0.861 56.869 56.100 -0.153 0.000 0.968 33 R CB -0.118 30.125 30.300 -0.095 0.000 0.861 33 R HN -0.090 nan 8.270 nan 0.000 0.440 34 K N 0.778 121.143 120.400 -0.057 0.000 2.148 34 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 34 K C 1.460 178.031 176.600 -0.048 0.000 1.050 34 K CA 1.208 57.469 56.287 -0.043 0.000 0.942 34 K CB -0.091 32.393 32.500 -0.026 0.000 0.724 34 K HN 0.141 nan 8.250 nan 0.000 0.446 35 A N 0.071 122.858 122.820 -0.055 0.000 2.327 35 A HA 0.132 4.452 4.320 -0.001 0.000 0.228 35 A C -0.039 177.494 177.584 -0.085 0.000 1.275 35 A CA 0.362 52.365 52.037 -0.057 0.000 0.875 35 A CB -0.520 18.454 19.000 -0.043 0.000 0.925 35 A HN 0.163 nan 8.150 nan 0.000 0.493 36 S N -0.836 114.806 115.700 -0.098 0.000 3.477 36 S HA -0.180 4.289 4.470 -0.001 0.000 0.371 36 S C 0.604 175.117 174.600 -0.145 0.000 0.965 36 S CA 0.328 58.462 58.200 -0.110 0.000 1.239 36 S CB -2.277 60.882 63.200 -0.067 0.000 0.918 36 S HN 1.604 nan 8.310 nan 0.000 0.498 37 A N 1.431 124.135 122.820 -0.193 0.000 2.511 37 A HA 0.454 4.774 4.320 -0.001 0.000 0.242 37 A C 0.408 177.951 177.584 -0.069 0.000 1.069 37 A CA 0.156 52.104 52.037 -0.148 0.000 0.763 37 A CB 0.155 19.109 19.000 -0.076 0.000 1.001 37 A HN 0.532 nan 8.150 nan 0.000 0.498 38 H N 0.771 119.834 119.070 -0.012 0.000 2.483 38 H HA 0.452 5.007 4.556 -0.001 0.000 0.338 38 H C 0.471 175.971 175.328 0.287 0.000 1.152 38 H CA -0.556 55.532 56.048 0.068 0.000 1.264 38 H CB 1.444 31.240 29.762 0.057 0.000 1.510 38 H HN 0.619 nan 8.280 nan 0.000 0.530 39 S N 1.197 117.192 115.700 0.493 0.000 2.548 39 S HA 0.211 4.680 4.470 -0.001 0.000 0.277 39 S C 1.248 175.969 174.600 0.202 0.000 1.315 39 S CA -0.632 57.797 58.200 0.382 0.000 1.050 39 S CB -0.193 63.185 63.200 0.298 0.000 0.918 39 S HN 0.618 nan 8.310 nan 0.000 0.497 40 I N 2.389 123.042 120.570 0.138 0.000 3.974 40 I HA 0.491 4.660 4.170 -0.001 0.000 0.334 40 I C -0.836 175.322 176.117 0.069 0.000 1.437 40 I CA -0.416 60.943 61.300 0.099 0.000 1.113 40 I CB 0.641 38.698 38.000 0.095 0.000 1.063 40 I HN 0.221 nan 8.210 nan 0.000 0.400 41 V N 2.322 122.263 119.914 0.046 0.000 2.444 41 V HA 0.475 4.594 4.120 -0.001 0.000 0.294 41 V C -0.508 175.604 176.094 0.029 0.000 1.022 41 V CA -0.364 61.955 62.300 0.032 0.000 0.850 41 V CB 1.845 33.664 31.823 -0.006 0.000 0.992 41 V HN 0.171 nan 8.190 nan 0.000 0.426 42 E N 2.706 122.932 120.200 0.045 0.000 2.176 42 E HA 0.439 4.789 4.350 -0.001 0.000 0.267 42 E C -1.223 175.405 176.600 0.047 0.000 0.893 42 E CA -0.316 56.107 56.400 0.039 0.000 0.761 42 E CB 2.046 31.768 29.700 0.038 0.000 1.133 42 E HN 0.629 nan 8.360 nan 0.000 0.409 43 C N 2.214 121.535 119.300 0.035 0.000 2.303 43 C HA 0.356 4.816 4.460 -0.001 0.000 0.326 43 C C 0.098 175.105 174.990 0.027 0.000 1.285 43 C CA -0.771 58.269 59.018 0.037 0.000 1.675 43 C CB 0.505 28.261 27.740 0.025 0.000 2.289 43 C HN 0.563 nan 8.230 nan 0.000 0.512 44 D N 4.365 124.782 120.400 0.028 0.000 2.464 44 D HA 0.272 4.911 4.640 -0.001 0.000 0.243 44 D C -1.441 174.858 176.300 -0.003 0.000 1.104 44 D CA -1.783 52.226 54.000 0.015 0.000 0.883 44 D CB 1.644 42.456 40.800 0.020 0.000 1.050 44 D HN 0.231 nan 8.370 nan 0.000 0.524 45 P HA -0.112 nan 4.420 nan 0.000 0.220 45 P C 1.521 178.794 177.300 -0.045 0.000 1.148 45 P CA 0.389 63.452 63.100 -0.062 0.000 0.803 45 P CB 0.697 32.361 31.700 -0.060 0.000 0.782 46 V N 0.993 120.895 119.914 -0.020 0.000 2.323 46 V HA -0.120 3.999 4.120 -0.001 0.000 0.244 46 V C 2.575 178.663 176.094 -0.010 0.000 1.041 46 V CA 1.665 63.957 62.300 -0.013 0.000 1.025 46 V CB -1.038 30.782 31.823 -0.005 0.000 0.656 46 V HN 0.076 nan 8.190 nan 0.000 0.451 47 R N 0.120 120.618 120.500 -0.003 0.000 2.307 47 R HA 0.062 4.401 4.340 -0.001 0.000 0.199 47 R C 0.532 176.839 176.300 0.011 0.000 1.000 47 R CA 0.085 56.187 56.100 0.003 0.000 1.023 47 R CB -0.146 30.157 30.300 0.006 0.000 0.908 47 R HN 0.458 nan 8.270 nan 0.000 0.473 48 K N 1.019 121.424 120.400 0.008 0.000 3.117 48 K HA -0.192 4.128 4.320 -0.001 0.000 0.269 48 K C -0.886 175.769 176.600 0.093 0.000 1.098 48 K CA 0.842 57.145 56.287 0.027 0.000 0.785 48 K CB -1.228 31.286 32.500 0.022 0.000 1.242 48 K HN 0.386 nan 8.250 nan 0.000 0.491 49 E N 0.178 120.430 120.200 0.086 0.000 2.212 49 E HA 0.462 4.812 4.350 -0.001 0.000 0.268 49 E C -0.724 175.974 176.600 0.163 0.000 0.902 49 E CA -0.952 55.522 56.400 0.124 0.000 0.779 49 E CB 2.310 32.047 29.700 0.061 0.000 1.172 49 E HN -0.028 nan 8.360 nan 0.000 0.409 50 V N 1.984 122.054 119.914 0.261 0.000 2.448 50 V HA 0.366 4.485 4.120 -0.001 0.000 0.295 50 V C -0.438 175.797 176.094 0.234 0.000 1.025 50 V CA -0.499 61.946 62.300 0.241 0.000 0.859 50 V CB 1.749 33.760 31.823 0.314 0.000 0.988 50 V HN 0.544 nan 8.190 nan 0.000 0.431 51 S N 3.866 119.655 115.700 0.148 0.000 2.519 51 S HA 0.727 5.197 4.470 -0.001 0.000 0.309 51 S C -0.909 173.757 174.600 0.110 0.000 1.100 51 S CA -0.443 57.825 58.200 0.112 0.000 1.059 51 S CB 1.450 64.681 63.200 0.053 0.000 1.008 51 S HN 0.465 nan 8.310 nan 0.000 0.478 52 V N 5.912 125.902 119.914 0.127 0.000 2.417 52 V HA 0.498 4.617 4.120 -0.001 0.000 0.291 52 V C 0.432 176.574 176.094 0.079 0.000 1.024 52 V CA -0.909 61.462 62.300 0.117 0.000 0.861 52 V CB 1.383 33.306 31.823 0.168 0.000 0.985 52 V HN 0.852 nan 8.190 nan 0.000 0.436 53 R N 2.738 123.279 120.500 0.069 0.000 2.288 53 R HA 0.187 4.527 4.340 -0.001 0.000 0.330 53 R C 1.007 177.343 176.300 0.060 0.000 1.069 53 R CA 0.578 56.712 56.100 0.057 0.000 0.941 53 R CB 0.596 30.932 30.300 0.060 0.000 0.998 53 R HN 0.946 nan 8.270 nan 0.000 0.452 54 T N -0.101 114.483 114.554 0.049 0.000 3.023 54 T HA 0.133 4.483 4.350 -0.001 0.000 0.253 54 T C 1.309 176.033 174.700 0.040 0.000 1.038 54 T CA 0.274 62.403 62.100 0.049 0.000 0.962 54 T CB 0.888 69.784 68.868 0.046 0.000 1.018 54 T HN 0.552 nan 8.240 nan 0.000 0.521 55 G N 0.358 109.180 108.800 0.036 0.000 3.088 55 G HA2 0.505 4.465 3.960 -0.001 0.000 0.217 55 G HA3 0.505 4.465 3.960 -0.001 0.000 0.217 55 G C 1.050 175.970 174.900 0.033 0.000 1.159 55 G CA 0.115 45.233 45.100 0.030 0.000 0.760 55 G HN 0.853 nan 8.290 nan 0.000 0.550 56 G N 0.747 109.573 108.800 0.043 0.000 2.611 56 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.301 56 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.301 56 G C 1.114 176.041 174.900 0.045 0.000 1.233 56 G CA 0.447 45.574 45.100 0.046 0.000 0.993 56 G HN 0.490 nan 8.290 nan 0.000 0.553 57 L N 1.157 122.401 121.223 0.036 0.000 2.395 57 L HA 0.268 4.607 4.340 -0.001 0.000 0.218 57 L C 3.251 180.136 176.870 0.025 0.000 1.130 57 L CA 1.419 56.278 54.840 0.032 0.000 0.826 57 L CB -0.573 41.501 42.059 0.024 0.000 0.941 57 L HN 0.702 nan 8.230 nan 0.000 0.451 58 A N -1.060 121.773 122.820 0.022 0.000 1.903 58 A HA -0.079 4.240 4.320 -0.001 0.000 0.213 58 A C 0.752 178.346 177.584 0.016 0.000 1.185 58 A CA 0.964 53.011 52.037 0.017 0.000 0.628 58 A CB 0.069 19.078 19.000 0.015 0.000 0.830 58 A HN 0.288 nan 8.150 nan 0.000 0.446 59 D N -1.029 119.382 120.400 0.018 0.000 2.386 59 D HA 0.248 4.888 4.640 -0.001 0.000 0.247 59 D C 0.117 176.428 176.300 0.017 0.000 1.336 59 D CA -0.406 53.603 54.000 0.015 0.000 0.976 59 D CB 0.826 41.633 40.800 0.012 0.000 1.257 59 D HN -0.086 nan 8.370 nan 0.000 0.570 60 K N 0.927 121.337 120.400 0.016 0.000 2.439 60 K HA -0.011 4.308 4.320 -0.001 0.000 0.197 60 K C 1.479 178.087 176.600 0.014 0.000 1.041 60 K CA 0.437 56.734 56.287 0.018 0.000 0.970 60 K CB 0.086 32.595 32.500 0.016 0.000 0.773 60 K HN 0.418 nan 8.250 nan 0.000 0.479 61 S N -0.657 115.048 115.700 0.009 0.000 2.503 61 S HA 0.080 4.550 4.470 -0.001 0.000 0.215 61 S C 0.758 175.358 174.600 0.001 0.000 1.003 61 S CA -0.509 57.693 58.200 0.004 0.000 0.910 61 S CB 0.100 63.300 63.200 -0.000 0.000 0.790 61 S HN -0.030 nan 8.310 nan 0.000 0.514 62 S N 2.991 118.693 115.700 0.004 0.000 2.533 62 S HA 0.471 4.940 4.470 -0.001 0.000 0.282 62 S C 0.022 174.624 174.600 0.003 0.000 1.304 62 S CA -0.433 57.767 58.200 0.001 0.000 1.063 62 S CB 0.313 63.516 63.200 0.006 0.000 0.881 62 S HN 0.382 nan 8.310 nan 0.000 0.493 63 R N 1.662 122.156 120.500 -0.011 0.000 2.774 63 R HA 0.497 4.836 4.340 -0.001 0.000 0.272 63 R C -1.058 175.216 176.300 -0.044 0.000 1.000 63 R CA -0.895 55.199 56.100 -0.011 0.000 0.906 63 R CB 1.466 31.756 30.300 -0.017 0.000 1.227 63 R HN 0.465 nan 8.270 nan 0.000 0.468 64 K N 1.396 121.772 120.400 -0.041 0.000 2.376 64 K HA 0.447 4.766 4.320 -0.001 0.000 0.257 64 K C -0.883 175.567 176.600 -0.250 0.000 0.939 64 K CA -0.444 55.738 56.287 -0.175 0.000 0.809 64 K CB 2.481 34.947 32.500 -0.057 0.000 1.121 64 K HN 0.467 nan 8.250 nan 0.000 0.425 65 T N 2.898 117.180 114.554 -0.454 0.000 2.824 65 T HA 0.533 4.883 4.350 -0.001 0.000 0.282 65 T C -1.171 173.216 174.700 -0.521 0.000 0.993 65 T CA -0.497 61.427 62.100 -0.294 0.000 0.967 65 T CB 0.440 69.215 68.868 -0.156 0.000 0.960 65 T HN 0.262 nan 8.240 nan 0.000 0.441 66 Y N 0.638 120.878 120.300 -0.100 0.000 2.442 66 Y HA 0.499 5.049 4.550 -0.001 0.000 0.344 66 Y C 0.598 176.356 175.900 -0.235 0.000 0.976 66 Y CA -1.009 56.908 58.100 -0.305 0.000 1.040 66 Y CB 1.931 40.212 38.460 -0.299 0.000 1.228 66 Y HN 0.437 nan 8.280 nan 0.000 0.451 67 T N 4.144 118.601 114.554 -0.161 0.000 2.795 67 T HA 0.594 4.943 4.350 -0.001 0.000 0.282 67 T C -0.846 173.705 174.700 -0.248 0.000 0.980 67 T CA -0.343 61.713 62.100 -0.073 0.000 1.012 67 T CB 0.198 69.057 68.868 -0.015 0.000 0.936 67 T HN 0.346 nan 8.240 nan 0.000 0.457 68 F N 0.344 120.367 119.950 0.121 0.000 2.679 68 F HA 0.384 4.911 4.527 -0.001 0.000 0.341 68 F C 1.449 177.252 175.800 0.006 0.000 1.095 68 F CA -0.994 57.047 58.000 0.070 0.000 1.004 68 F CB 1.236 40.274 39.000 0.065 0.000 1.388 68 F HN 0.432 nan 8.300 nan 0.000 0.505 69 D N 0.226 120.755 120.400 0.216 0.000 2.183 69 D HA 0.038 4.678 4.640 -0.001 0.000 0.203 69 D C 0.117 176.437 176.300 0.033 0.000 0.969 69 D CA 1.709 55.761 54.000 0.087 0.000 0.842 69 D CB 0.325 41.168 40.800 0.072 0.000 0.957 69 D HN 0.255 nan 8.370 nan 0.000 0.484 70 M N -0.382 119.224 119.600 0.010 0.000 2.520 70 M HA 0.310 4.790 4.480 -0.001 0.000 0.280 70 M C -1.541 174.586 176.300 -0.289 0.000 1.232 70 M CA -0.623 54.556 55.300 -0.201 0.000 0.892 70 M CB 3.835 36.246 32.600 -0.315 0.000 1.728 70 M HN -0.443 nan 8.290 nan 0.000 0.475 71 V N 2.020 121.652 119.914 -0.470 0.000 2.577 71 V HA 0.574 4.693 4.120 -0.001 0.000 0.303 71 V C -1.637 174.134 176.094 -0.539 0.000 1.042 71 V CA -0.504 61.593 62.300 -0.338 0.000 0.872 71 V CB 1.990 33.763 31.823 -0.084 0.000 0.998 71 V HN 0.620 nan 8.190 nan 0.000 0.423 72 F N 2.988 122.935 119.950 -0.004 0.000 2.403 72 F HA 0.718 5.244 4.527 -0.001 0.000 0.355 72 F C 0.956 176.753 175.800 -0.006 0.000 1.119 72 F CA -0.507 57.494 58.000 0.002 0.000 1.007 72 F CB 1.676 40.677 39.000 0.002 0.000 1.194 72 F HN 0.580 nan 8.300 nan 0.000 0.443 73 G N 0.956 109.841 108.800 0.141 0.000 2.588 73 G HA2 0.415 4.374 3.960 -0.001 0.000 0.278 73 G HA3 0.415 4.374 3.960 -0.001 0.000 0.278 73 G C 0.937 175.878 174.900 0.069 0.000 1.307 73 G CA -0.169 44.976 45.100 0.074 0.000 1.016 73 G HN 0.796 nan 8.290 nan 0.000 0.503 74 A N -0.517 122.313 122.820 0.017 0.000 2.024 74 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 74 A C 2.484 180.080 177.584 0.021 0.000 1.164 74 A CA 2.480 54.511 52.037 -0.011 0.000 0.643 74 A CB -0.587 18.378 19.000 -0.058 0.000 0.806 74 A HN 1.257 nan 8.150 nan 0.000 0.451 75 S N -1.061 114.664 115.700 0.042 0.000 2.603 75 S HA 0.065 4.534 4.470 -0.001 0.000 0.220 75 S C 0.564 175.205 174.600 0.069 0.000 0.967 75 S CA 0.445 58.676 58.200 0.051 0.000 0.920 75 S CB -0.744 62.486 63.200 0.050 0.000 0.773 75 S HN 0.321 nan 8.310 nan 0.000 0.529 76 T N 4.197 118.805 114.554 0.091 0.000 2.834 76 T HA 0.261 4.610 4.350 -0.001 0.000 0.298 76 T C 0.087 174.829 174.700 0.070 0.000 0.966 76 T CA -0.189 61.975 62.100 0.106 0.000 1.141 76 T CB 0.505 69.466 68.868 0.155 0.000 0.905 76 T HN 0.175 nan 8.240 nan 0.000 0.535 77 K N 2.832 123.264 120.400 0.053 0.000 2.090 77 K HA 0.272 4.592 4.320 -0.001 0.000 0.249 77 K C 1.596 178.198 176.600 0.002 0.000 0.995 77 K CA -0.754 55.561 56.287 0.047 0.000 0.914 77 K CB 0.657 33.177 32.500 0.034 0.000 1.057 77 K HN 0.484 nan 8.250 nan 0.000 0.462 78 Q N 0.589 120.382 119.800 -0.012 0.000 2.096 78 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 78 Q C 1.896 177.865 176.000 -0.051 0.000 0.982 78 Q CA 1.374 57.126 55.803 -0.085 0.000 0.850 78 Q CB -0.339 28.296 28.738 -0.172 0.000 0.901 78 Q HN 0.584 nan 8.270 nan 0.000 0.422 79 I N 1.434 121.987 120.570 -0.029 0.000 2.361 79 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 79 I C 1.225 177.369 176.117 0.044 0.000 1.133 79 I CA 1.351 62.659 61.300 0.013 0.000 1.413 79 I CB -0.006 37.990 38.000 -0.007 0.000 1.073 79 I HN 0.032 nan 8.210 nan 0.000 0.424 80 D N 0.007 120.411 120.400 0.006 0.000 2.149 80 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 80 D C 2.406 178.651 176.300 -0.093 0.000 0.972 80 D CA 1.318 55.326 54.000 0.013 0.000 0.835 80 D CB -0.360 40.469 40.800 0.050 0.000 0.966 80 D HN 0.293 nan 8.370 nan 0.000 0.476 81 V N 0.803 120.564 119.914 -0.254 0.000 2.295 81 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 81 V C 2.259 178.223 176.094 -0.217 0.000 1.049 81 V CA 1.433 63.447 62.300 -0.476 0.000 1.024 81 V CB -0.678 30.882 31.823 -0.438 0.000 0.648 81 V HN 0.147 nan 8.190 nan 0.000 0.447 82 Y N 1.132 121.336 120.300 -0.160 0.000 2.097 82 Y HA -0.256 4.294 4.550 -0.001 0.000 0.282 82 Y C 2.793 178.661 175.900 -0.054 0.000 1.152 82 Y CA 1.953 59.996 58.100 -0.094 0.000 1.136 82 Y CB -0.188 38.227 38.460 -0.076 0.000 0.975 82 Y HN 0.071 nan 8.280 nan 0.000 0.498 83 R N -0.646 119.891 120.500 0.060 0.000 2.081 83 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 83 R C 2.413 178.687 176.300 -0.044 0.000 1.131 83 R CA 1.669 57.783 56.100 0.023 0.000 0.960 83 R CB -0.490 29.862 30.300 0.087 0.000 0.856 83 R HN 0.280 nan 8.270 nan 0.000 0.436 84 S N 0.033 115.738 115.700 0.008 0.000 2.357 84 S HA -0.052 4.418 4.470 -0.001 0.000 0.221 84 S C 2.077 176.701 174.600 0.039 0.000 1.031 84 S CA 1.073 59.328 58.200 0.092 0.000 0.982 84 S CB 0.081 63.481 63.200 0.333 0.000 0.853 84 S HN 0.068 nan 8.310 nan 0.000 0.458 85 V N 0.787 120.684 119.914 -0.028 0.000 2.436 85 V HA 0.054 4.174 4.120 -0.001 0.000 0.240 85 V C 2.149 178.145 176.094 -0.163 0.000 1.040 85 V CA 0.881 63.156 62.300 -0.042 0.000 1.052 85 V CB -0.404 31.399 31.823 -0.032 0.000 0.707 85 V HN 0.302 nan 8.190 nan 0.000 0.469 86 V N -1.203 118.499 119.914 -0.353 0.000 2.599 86 V HA -0.171 3.948 4.120 -0.001 0.000 0.245 86 V C 2.478 178.296 176.094 -0.459 0.000 1.046 86 V CA 1.459 63.487 62.300 -0.454 0.000 1.065 86 V CB -0.390 31.022 31.823 -0.684 0.000 0.703 86 V HN 0.685 nan 8.190 nan 0.000 0.464 87 C N 1.677 120.652 119.300 -0.542 0.000 2.393 87 C HA -0.106 4.354 4.460 -0.001 0.000 0.276 87 C C 0.596 175.502 174.990 -0.140 0.000 1.215 87 C CA 2.082 60.931 59.018 -0.282 0.000 1.743 87 C CB -1.506 26.139 27.740 -0.158 0.000 2.044 87 C HN 0.454 nan 8.230 nan 0.000 0.464 88 P HA -0.033 nan 4.420 nan 0.000 0.218 88 P C 1.542 178.799 177.300 -0.071 0.000 1.149 88 P CA 1.513 64.569 63.100 -0.072 0.000 0.817 88 P CB -0.271 31.394 31.700 -0.058 0.000 0.785 89 I N -1.223 119.294 120.570 -0.090 0.000 2.252 89 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 89 I C 2.276 178.365 176.117 -0.047 0.000 1.102 89 I CA 0.946 62.204 61.300 -0.069 0.000 1.385 89 I CB -0.548 37.408 38.000 -0.073 0.000 1.064 89 I HN -0.099 nan 8.210 nan 0.000 0.414 90 L N 0.745 121.932 121.223 -0.061 0.000 2.046 90 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 90 L C 1.930 178.789 176.870 -0.017 0.000 1.077 90 L CA 1.965 56.789 54.840 -0.027 0.000 0.747 90 L CB -0.755 41.300 42.059 -0.007 0.000 0.896 90 L HN 0.171 nan 8.230 nan 0.000 0.432 91 D N -0.006 120.380 120.400 -0.022 0.000 2.116 91 D HA -0.237 4.402 4.640 -0.001 0.000 0.193 91 D C 2.059 178.376 176.300 0.028 0.000 0.998 91 D CA 1.823 55.819 54.000 -0.007 0.000 0.836 91 D CB -0.084 40.709 40.800 -0.012 0.000 0.951 91 D HN 0.546 nan 8.370 nan 0.000 0.449 92 E N 0.068 120.288 120.200 0.035 0.000 2.077 92 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 92 E C 2.303 179.013 176.600 0.182 0.000 0.989 92 E CA 0.649 57.120 56.400 0.119 0.000 0.800 92 E CB 0.031 29.723 29.700 -0.013 0.000 0.746 92 E HN 0.099 nan 8.360 nan 0.000 0.452 93 V N 1.338 121.299 119.914 0.077 0.000 2.343 93 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 93 V C 2.159 178.260 176.094 0.012 0.000 1.051 93 V CA 1.494 63.824 62.300 0.049 0.000 1.036 93 V CB -0.352 31.478 31.823 0.012 0.000 0.654 93 V HN 0.272 nan 8.190 nan 0.000 0.451 94 I N -0.636 119.933 120.570 -0.003 0.000 2.830 94 I HA -0.176 3.993 4.170 -0.001 0.000 0.263 94 I C 2.157 178.254 176.117 -0.033 0.000 1.230 94 I CA 1.203 62.480 61.300 -0.038 0.000 1.480 94 I CB -0.171 37.795 38.000 -0.058 0.000 1.095 94 I HN 0.285 nan 8.210 nan 0.000 0.455 95 M N -0.136 119.466 119.600 0.004 0.000 2.595 95 M HA 0.146 4.625 4.480 -0.001 0.000 0.248 95 M C 1.330 177.526 176.300 -0.174 0.000 1.119 95 M CA 0.776 56.054 55.300 -0.037 0.000 1.079 95 M CB 0.149 32.794 32.600 0.074 0.000 1.472 95 M HN 0.425 nan 8.290 nan 0.000 0.501 96 G N 0.292 109.009 108.800 -0.138 0.000 2.130 96 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 96 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 96 G C -0.449 174.299 174.900 -0.252 0.000 0.999 96 G CA -0.541 44.442 45.100 -0.195 0.000 0.686 96 G HN 0.384 nan 8.290 nan 0.000 0.515 97 Y N 0.410 120.681 120.300 -0.048 0.000 2.354 97 Y HA 0.590 5.139 4.550 -0.001 0.000 0.322 97 Y C 0.796 176.665 175.900 -0.052 0.000 1.253 97 Y CA -0.955 57.118 58.100 -0.044 0.000 1.272 97 Y CB 0.805 39.243 38.460 -0.037 0.000 1.255 97 Y HN 0.083 nan 8.280 nan 0.000 0.500 98 N N 0.703 119.484 118.700 0.135 0.000 2.456 98 N HA 0.440 5.180 4.740 -0.001 0.000 0.288 98 N C -1.355 174.178 175.510 0.037 0.000 1.059 98 N CA -0.195 52.882 53.050 0.046 0.000 0.946 98 N CB 1.166 39.658 38.487 0.009 0.000 1.150 98 N HN 0.485 nan 8.380 nan 0.000 0.479 99 C N 0.301 119.603 119.300 0.003 0.000 2.898 99 C HA 0.704 5.163 4.460 -0.001 0.000 0.304 99 C C -0.077 174.881 174.990 -0.052 0.000 1.237 99 C CA -0.535 58.471 59.018 -0.020 0.000 1.529 99 C CB 1.988 29.718 27.740 -0.018 0.000 2.021 99 C HN 0.601 nan 8.230 nan 0.000 0.474 100 T N 2.407 116.915 114.554 -0.077 0.000 2.921 100 T HA 0.624 4.973 4.350 -0.001 0.000 0.297 100 T C -1.001 173.609 174.700 -0.150 0.000 1.013 100 T CA -0.182 61.817 62.100 -0.169 0.000 0.990 100 T CB 0.871 69.570 68.868 -0.282 0.000 1.023 100 T HN 0.472 nan 8.240 nan 0.000 0.447 101 I N 3.077 123.548 120.570 -0.165 0.000 2.436 101 I HA 0.506 4.676 4.170 -0.001 0.000 0.289 101 I C -1.159 174.904 176.117 -0.090 0.000 1.010 101 I CA -0.773 60.491 61.300 -0.060 0.000 1.098 101 I CB 1.461 39.452 38.000 -0.015 0.000 1.266 101 I HN 0.485 nan 8.210 nan 0.000 0.434 102 F N 4.221 124.212 119.950 0.067 0.000 2.458 102 F HA 0.676 5.202 4.527 -0.001 0.000 0.336 102 F C 0.507 176.364 175.800 0.095 0.000 1.114 102 F CA -0.535 57.521 58.000 0.092 0.000 0.987 102 F CB 1.910 40.980 39.000 0.115 0.000 1.130 102 F HN 0.417 nan 8.300 nan 0.000 0.458 103 A N 3.668 126.662 122.820 0.291 0.000 2.305 103 A HA 0.663 4.983 4.320 -0.001 0.000 0.322 103 A C -1.963 175.746 177.584 0.208 0.000 1.187 103 A CA -0.492 51.663 52.037 0.198 0.000 0.825 103 A CB 0.575 19.642 19.000 0.111 0.000 1.164 103 A HN 0.734 nan 8.150 nan 0.000 0.498 104 Y N 0.952 121.268 120.300 0.025 0.000 2.457 104 Y HA 0.609 5.158 4.550 -0.001 0.000 0.343 104 Y C 0.083 175.929 175.900 -0.090 0.000 0.994 104 Y CA 0.361 58.428 58.100 -0.054 0.000 1.031 104 Y CB 1.889 40.286 38.460 -0.105 0.000 1.246 104 Y HN 1.431 nan 8.280 nan 0.000 0.449 105 G N 4.259 112.653 108.800 -0.675 0.000 2.336 105 G HA2 0.129 4.089 3.960 -0.001 0.000 0.300 105 G HA3 0.129 4.089 3.960 -0.001 0.000 0.300 105 G C -2.006 172.671 174.900 -0.371 0.000 1.375 105 G CA -1.155 43.711 45.100 -0.391 0.000 0.885 105 G HN 0.780 nan 8.290 nan 0.000 0.599 106 Q N -0.020 119.644 119.800 -0.227 0.000 2.392 106 Q HA 0.415 4.754 4.340 -0.001 0.000 0.262 106 Q C 0.412 176.329 176.000 -0.138 0.000 1.003 106 Q CA 0.126 55.823 55.803 -0.176 0.000 0.888 106 Q CB 0.316 28.989 28.738 -0.109 0.000 1.260 106 Q HN 0.545 nan 8.270 nan 0.000 0.435 107 T N 2.790 117.270 114.554 -0.123 0.000 2.891 107 T HA 0.163 4.512 4.350 -0.001 0.000 0.296 107 T C 0.921 175.583 174.700 -0.064 0.000 1.025 107 T CA 1.216 63.263 62.100 -0.087 0.000 1.149 107 T CB -0.046 68.779 68.868 -0.073 0.000 1.007 107 T HN 0.963 nan 8.240 nan 0.000 0.528 108 G N 2.579 111.349 108.800 -0.052 0.000 2.175 108 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.244 108 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.244 108 G C 0.887 175.755 174.900 -0.053 0.000 0.982 108 G CA 0.598 45.672 45.100 -0.044 0.000 0.641 108 G HN 0.983 nan 8.290 nan 0.000 0.527 109 T N -2.129 112.391 114.554 -0.057 0.000 3.060 109 T HA 0.475 4.824 4.350 -0.001 0.000 0.249 109 T C 1.983 176.658 174.700 -0.042 0.000 1.079 109 T CA 1.479 63.544 62.100 -0.059 0.000 1.013 109 T CB 0.679 69.509 68.868 -0.063 0.000 0.975 109 T HN 2.135 nan 8.240 nan 0.000 0.518 110 G N 1.387 110.179 108.800 -0.014 0.000 2.147 110 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.128 110 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.128 110 G C 0.658 175.618 174.900 0.100 0.000 1.026 110 G CA 0.081 45.215 45.100 0.057 0.000 0.693 110 G HN 0.452 nan 8.290 nan 0.000 0.499 111 K N -0.278 120.150 120.400 0.045 0.000 2.026 111 K HA -0.050 4.269 4.320 -0.001 0.000 0.208 111 K C 2.503 179.139 176.600 0.060 0.000 1.048 111 K CA 1.905 58.217 56.287 0.042 0.000 0.929 111 K CB -0.217 32.285 32.500 0.003 0.000 0.713 111 K HN 0.300 nan 8.250 nan 0.000 0.439 112 T N 0.907 115.501 114.554 0.067 0.000 2.851 112 T HA -0.085 4.264 4.350 -0.001 0.000 0.262 112 T C 1.457 176.206 174.700 0.081 0.000 1.043 112 T CA 0.726 62.862 62.100 0.061 0.000 1.140 112 T CB -0.301 68.600 68.868 0.057 0.000 0.872 112 T HN 0.141 nan 8.240 nan 0.000 0.446 113 F N 2.251 122.189 119.950 -0.019 0.000 2.120 113 F HA -0.206 4.320 4.527 -0.001 0.000 0.300 113 F C 2.397 178.181 175.800 -0.027 0.000 1.095 113 F CA 1.454 59.442 58.000 -0.021 0.000 1.249 113 F CB -0.714 38.273 39.000 -0.023 0.000 0.995 113 F HN 0.079 nan 8.300 nan 0.000 0.480 114 T N 0.371 114.956 114.554 0.052 0.000 2.770 114 T HA -0.133 4.216 4.350 -0.001 0.000 0.263 114 T C 1.961 176.605 174.700 -0.094 0.000 1.039 114 T CA 1.564 63.637 62.100 -0.045 0.000 1.142 114 T CB -0.092 68.792 68.868 0.027 0.000 0.868 114 T HN 0.105 nan 8.240 nan 0.000 0.435 115 M N 0.819 120.390 119.600 -0.049 0.000 2.287 115 M HA 0.161 4.640 4.480 -0.001 0.000 0.266 115 M C 1.888 178.128 176.300 -0.100 0.000 1.079 115 M CA 1.316 56.586 55.300 -0.051 0.000 1.146 115 M CB -0.763 31.832 32.600 -0.008 0.000 1.374 115 M HN 0.329 nan 8.290 nan 0.000 0.435 116 E N -0.718 119.417 120.200 -0.107 0.000 2.288 116 E HA 0.365 4.715 4.350 -0.001 0.000 0.200 116 E C 0.959 177.460 176.600 -0.165 0.000 0.880 116 E CA 0.417 56.738 56.400 -0.131 0.000 0.971 116 E CB 0.539 30.188 29.700 -0.085 0.000 0.954 116 E HN 0.442 nan 8.360 nan 0.000 0.489 117 G N 1.410 110.077 108.800 -0.222 0.000 2.660 117 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.215 117 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.215 117 G C -0.788 174.040 174.900 -0.119 0.000 1.345 117 G CA -0.346 44.547 45.100 -0.346 0.000 0.877 117 G HN 0.161 nan 8.290 nan 0.000 0.549 118 E N -0.471 119.686 120.200 -0.072 0.000 2.393 118 E HA 0.539 4.888 4.350 -0.001 0.000 0.273 118 E C -0.269 176.365 176.600 0.057 0.000 0.918 118 E CA -1.084 55.348 56.400 0.054 0.000 0.773 118 E CB 1.714 31.513 29.700 0.165 0.000 1.275 118 E HN 0.460 nan 8.360 nan 0.000 0.451 119 R N 0.940 121.495 120.500 0.091 0.000 2.308 119 R HA 0.335 4.675 4.340 -0.001 0.000 0.305 119 R C -0.390 175.984 176.300 0.124 0.000 1.053 119 R CA -0.317 55.857 56.100 0.124 0.000 0.957 119 R CB 1.304 31.701 30.300 0.161 0.000 1.022 119 R HN 0.455 nan 8.270 nan 0.000 0.461 120 S N 4.442 120.226 115.700 0.140 0.000 2.572 120 S HA 0.158 4.627 4.470 -0.001 0.000 0.279 120 S C -1.744 172.946 174.600 0.151 0.000 1.341 120 S CA -0.802 57.500 58.200 0.169 0.000 1.043 120 S CB 0.485 63.855 63.200 0.284 0.000 0.887 120 S HN 0.455 nan 8.310 nan 0.000 0.516 121 P HA 0.321 nan 4.420 nan 0.000 0.278 121 P C -0.647 176.690 177.300 0.062 0.000 1.258 121 P CA -0.523 62.627 63.100 0.083 0.000 0.811 121 P CB 0.097 31.837 31.700 0.066 0.000 1.063 122 N N -0.013 118.713 118.700 0.043 0.000 2.776 122 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 122 N C -0.516 174.995 175.510 0.002 0.000 1.111 122 N CA 0.280 53.341 53.050 0.018 0.000 0.711 122 N CB -1.049 37.441 38.487 0.006 0.000 1.065 122 N HN 0.483 nan 8.380 nan 0.000 0.556 123 E N -1.388 118.825 120.200 0.021 0.000 2.539 123 E HA -0.297 4.052 4.350 -0.001 0.000 0.253 123 E C 0.893 177.467 176.600 -0.044 0.000 1.145 123 E CA 1.427 57.829 56.400 0.003 0.000 0.738 123 E CB -1.301 28.393 29.700 -0.010 0.000 1.308 123 E HN 0.816 nan 8.360 nan 0.000 0.409 124 E N -0.988 119.174 120.200 -0.063 0.000 2.153 124 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 124 E C 0.059 176.395 176.600 -0.440 0.000 0.988 124 E CA 1.035 57.277 56.400 -0.263 0.000 0.811 124 E CB 0.257 29.761 29.700 -0.327 0.000 0.746 124 E HN 0.348 nan 8.360 nan 0.000 0.466 125 Y N -0.286 119.996 120.300 -0.030 0.000 2.536 125 Y HA 0.205 4.755 4.550 -0.001 0.000 0.347 125 Y C 0.296 176.146 175.900 -0.083 0.000 1.000 125 Y CA -0.942 57.124 58.100 -0.055 0.000 1.051 125 Y CB 1.680 40.112 38.460 -0.046 0.000 1.259 125 Y HN -0.155 nan 8.280 nan 0.000 0.468 126 T N -1.131 113.444 114.554 0.035 0.000 2.903 126 T HA -0.070 4.279 4.350 -0.001 0.000 0.314 126 T C 1.158 175.798 174.700 -0.099 0.000 1.078 126 T CA -0.533 61.506 62.100 -0.101 0.000 1.114 126 T CB 0.506 69.234 68.868 -0.235 0.000 0.987 126 T HN 0.934 nan 8.240 nan 0.000 0.548 127 W N 1.611 122.791 121.300 -0.200 0.000 2.392 127 W HA -0.084 4.576 4.660 -0.001 0.000 0.279 127 W C 0.878 177.320 176.519 -0.130 0.000 1.225 127 W CA 1.058 58.318 57.345 -0.140 0.000 1.233 127 W CB -0.934 28.446 29.460 -0.134 0.000 1.122 127 W HN 0.714 nan 8.180 nan 0.000 0.561 128 E N 0.946 120.553 120.200 -0.989 0.000 2.204 128 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 128 E C 1.628 177.950 176.600 -0.462 0.000 0.989 128 E CA 1.612 57.387 56.400 -1.041 0.000 0.824 128 E CB -0.269 28.576 29.700 -1.425 0.000 0.756 128 E HN 0.442 nan 8.360 nan 0.000 0.477 129 E N 0.399 120.417 120.200 -0.303 0.000 2.498 129 E HA 0.008 4.357 4.350 -0.001 0.000 0.203 129 E C -0.225 176.230 176.600 -0.241 0.000 1.013 129 E CA -0.209 56.084 56.400 -0.179 0.000 0.927 129 E CB 0.437 30.100 29.700 -0.062 0.000 1.012 129 E HN 0.100 nan 8.360 nan 0.000 0.482 130 D N 2.440 122.714 120.400 -0.211 0.000 2.434 130 D HA -0.021 4.618 4.640 -0.001 0.000 0.252 130 D C -1.404 174.666 176.300 -0.384 0.000 1.185 130 D CA -1.661 52.134 54.000 -0.343 0.000 0.886 130 D CB 1.246 42.003 40.800 -0.071 0.000 1.148 130 D HN -0.017 nan 8.370 nan 0.000 0.483 131 P HA -0.061 nan 4.420 nan 0.000 0.230 131 P C 1.349 178.538 177.300 -0.184 0.000 1.158 131 P CA 0.552 63.465 63.100 -0.312 0.000 0.769 131 P CB 0.337 31.856 31.700 -0.302 0.000 0.807 132 L N -1.357 119.768 121.223 -0.163 0.000 2.567 132 L HA 0.228 4.567 4.340 -0.001 0.000 0.225 132 L C 1.284 178.020 176.870 -0.223 0.000 1.119 132 L CA -0.406 54.366 54.840 -0.114 0.000 0.871 132 L CB -0.561 41.517 42.059 0.031 0.000 1.036 132 L HN -0.143 nan 8.230 nan 0.000 0.459 133 A N 0.594 123.317 122.820 -0.162 0.000 2.561 133 A HA 0.399 4.718 4.320 -0.001 0.000 0.234 133 A C 0.793 178.243 177.584 -0.224 0.000 1.055 133 A CA 0.671 52.627 52.037 -0.134 0.000 0.756 133 A CB 0.011 18.980 19.000 -0.051 0.000 0.986 133 A HN 0.288 nan 8.150 nan 0.000 0.505 134 G N -0.042 108.626 108.800 -0.219 0.000 2.702 134 G HA2 0.448 4.407 3.960 -0.001 0.000 0.254 134 G HA3 0.448 4.407 3.960 -0.001 0.000 0.254 134 G C 0.912 175.748 174.900 -0.107 0.000 1.380 134 G CA -0.281 44.683 45.100 -0.227 0.000 1.042 134 G HN 0.614 nan 8.290 nan 0.000 0.557 135 I N -0.287 120.243 120.570 -0.066 0.000 2.226 135 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 135 I C 2.651 178.768 176.117 -0.000 0.000 1.100 135 I CA 0.989 62.314 61.300 0.041 0.000 1.374 135 I CB -0.168 37.843 38.000 0.018 0.000 1.057 135 I HN 0.335 nan 8.210 nan 0.000 0.413 136 I N 0.972 121.463 120.570 -0.131 0.000 2.142 136 I HA -0.198 3.971 4.170 -0.001 0.000 0.240 136 I C -0.340 175.670 176.117 -0.177 0.000 1.078 136 I CA 1.666 62.791 61.300 -0.292 0.000 1.343 136 I CB -1.504 36.148 38.000 -0.581 0.000 1.046 136 I HN 0.186 nan 8.210 nan 0.000 0.405 137 P HA -0.096 nan 4.420 nan 0.000 0.220 137 P C 1.420 178.850 177.300 0.216 0.000 1.152 137 P CA 1.360 64.515 63.100 0.092 0.000 0.812 137 P CB -0.151 31.642 31.700 0.155 0.000 0.792 138 R N -0.409 120.108 120.500 0.029 0.000 2.081 138 R HA -0.052 4.287 4.340 -0.001 0.000 0.235 138 R C 2.382 178.593 176.300 -0.149 0.000 1.131 138 R CA 1.871 57.860 56.100 -0.185 0.000 0.960 138 R CB -1.190 28.762 30.300 -0.580 0.000 0.856 138 R HN 0.195 nan 8.270 nan 0.000 0.436 139 T N 1.594 116.187 114.554 0.067 0.000 2.737 139 T HA -0.066 4.283 4.350 -0.001 0.000 0.265 139 T C 1.909 176.711 174.700 0.169 0.000 1.038 139 T CA 0.987 63.208 62.100 0.203 0.000 1.144 139 T CB -0.140 68.846 68.868 0.197 0.000 0.866 139 T HN 0.108 nan 8.240 nan 0.000 0.434 140 L N 0.161 121.509 121.223 0.208 0.000 1.989 140 L HA -0.170 4.170 4.340 -0.001 0.000 0.211 140 L C 2.588 179.751 176.870 0.487 0.000 1.071 140 L CA 1.791 56.823 54.840 0.319 0.000 0.749 140 L CB -0.807 41.447 42.059 0.325 0.000 0.890 140 L HN 0.483 nan 8.230 nan 0.000 0.431 141 H N -0.191 119.116 119.070 0.395 0.000 2.289 141 H HA -0.229 4.326 4.556 -0.001 0.000 0.294 141 H C 2.313 177.760 175.328 0.198 0.000 1.095 141 H CA 1.681 57.916 56.048 0.313 0.000 1.256 141 H CB 0.304 30.096 29.762 0.050 0.000 1.359 141 H HN 0.315 nan 8.280 nan 0.000 0.487 142 Q N 0.581 120.360 119.800 -0.036 0.000 2.170 142 Q HA -0.096 4.243 4.340 -0.001 0.000 0.203 142 Q C 2.665 178.628 176.000 -0.060 0.000 0.976 142 Q CA 0.883 56.606 55.803 -0.134 0.000 0.858 142 Q CB -0.186 28.526 28.738 -0.044 0.000 0.907 142 Q HN 0.639 nan 8.270 nan 0.000 0.433 143 I N -0.143 120.410 120.570 -0.028 0.000 2.163 143 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 143 I C 1.858 177.798 176.117 -0.294 0.000 1.085 143 I CA 1.250 62.442 61.300 -0.180 0.000 1.347 143 I CB -0.327 37.532 38.000 -0.235 0.000 1.044 143 I HN 0.071 nan 8.210 nan 0.000 0.408 144 F N 0.976 120.974 119.950 0.080 0.000 2.134 144 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 144 F C 2.628 178.441 175.800 0.021 0.000 1.097 144 F CA 1.138 59.216 58.000 0.131 0.000 1.264 144 F CB -0.635 38.519 39.000 0.256 0.000 1.001 144 F HN 0.017 nan 8.300 nan 0.000 0.479 145 E N 0.752 121.018 120.200 0.111 0.000 2.085 145 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 145 E C 2.052 178.620 176.600 -0.053 0.000 0.994 145 E CA 1.430 57.824 56.400 -0.011 0.000 0.801 145 E CB -0.436 29.161 29.700 -0.172 0.000 0.743 145 E HN 0.443 nan 8.360 nan 0.000 0.453 146 K N 0.032 120.366 120.400 -0.110 0.000 2.116 146 K HA 0.088 4.408 4.320 -0.001 0.000 0.203 146 K C 2.304 178.790 176.600 -0.189 0.000 1.052 146 K CA 0.469 56.679 56.287 -0.129 0.000 0.952 146 K CB 0.066 32.491 32.500 -0.125 0.000 0.729 146 K HN 0.036 nan 8.250 nan 0.000 0.446 147 L N 0.296 121.307 121.223 -0.354 0.000 2.270 147 L HA -0.048 4.292 4.340 -0.001 0.000 0.210 147 L C 2.107 178.763 176.870 -0.356 0.000 1.104 147 L CA 0.745 55.233 54.840 -0.587 0.000 0.804 147 L CB -0.330 40.898 42.059 -1.385 0.000 0.937 147 L HN 0.175 nan 8.230 nan 0.000 0.450 148 T N -0.285 114.203 114.554 -0.110 0.000 2.674 148 T HA -0.151 4.198 4.350 -0.001 0.000 0.265 148 T C 1.197 175.955 174.700 0.097 0.000 1.039 148 T CA 1.563 63.765 62.100 0.171 0.000 1.150 148 T CB -0.210 68.802 68.868 0.239 0.000 0.864 148 T HN 0.351 nan 8.240 nan 0.000 0.427 149 D N 1.719 122.141 120.400 0.037 0.000 2.225 149 D HA -0.180 4.460 4.640 -0.001 0.000 0.229 149 D C 1.738 178.049 176.300 0.018 0.000 1.096 149 D CA 1.458 55.473 54.000 0.026 0.000 0.964 149 D CB -1.113 39.688 40.800 0.002 0.000 1.336 149 D HN 0.421 nan 8.370 nan 0.000 0.511 150 N N 1.010 119.700 118.700 -0.017 0.000 1.594 150 N HA -0.379 4.360 4.740 -0.001 0.000 0.140 150 N C 1.271 176.791 175.510 0.017 0.000 0.277 150 N CA 4.402 57.441 53.050 -0.017 0.000 1.271 150 N CB -1.213 37.241 38.487 -0.055 0.000 1.353 150 N HN 0.720 nan 8.380 nan 0.000 0.422 151 G N -3.609 105.217 108.800 0.044 0.000 3.246 151 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.218 151 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.218 151 G C -0.106 174.843 174.900 0.082 0.000 0.978 151 G CA 0.569 45.704 45.100 0.059 0.000 0.825 151 G HN 0.850 nan 8.290 nan 0.000 0.546 152 T N 2.352 116.962 114.554 0.094 0.000 2.889 152 T HA 0.472 4.821 4.350 -0.001 0.000 0.291 152 T C -0.135 174.699 174.700 0.224 0.000 0.995 152 T CA -0.278 61.894 62.100 0.119 0.000 1.092 152 T CB 1.841 70.758 68.868 0.082 0.000 0.954 152 T HN 0.115 nan 8.240 nan 0.000 0.506 153 E N 2.783 123.085 120.200 0.171 0.000 2.406 153 E HA 0.166 4.515 4.350 -0.001 0.000 0.258 153 E C -0.694 176.056 176.600 0.250 0.000 1.043 153 E CA 0.239 56.737 56.400 0.163 0.000 0.929 153 E CB 0.078 29.829 29.700 0.085 0.000 0.969 153 E HN 0.538 nan 8.360 nan 0.000 0.462 154 F N 0.288 120.267 119.950 0.048 0.000 2.588 154 F HA 0.634 5.160 4.527 -0.001 0.000 0.314 154 F C -0.536 175.300 175.800 0.060 0.000 1.069 154 F CA -1.008 57.018 58.000 0.043 0.000 0.931 154 F CB 1.346 40.352 39.000 0.010 0.000 1.260 154 F HN 0.158 nan 8.300 nan 0.000 0.465 155 S N 1.272 117.001 115.700 0.047 0.000 2.570 155 S HA 0.880 5.349 4.470 -0.001 0.000 0.286 155 S C -1.678 172.985 174.600 0.106 0.000 1.099 155 S CA -0.760 57.408 58.200 -0.052 0.000 0.913 155 S CB 1.767 64.936 63.200 -0.051 0.000 1.085 155 S HN 0.809 nan 8.310 nan 0.000 0.480 156 V N 2.171 122.121 119.914 0.059 0.000 2.531 156 V HA 0.670 4.789 4.120 -0.001 0.000 0.301 156 V C -0.551 175.578 176.094 0.057 0.000 1.034 156 V CA -0.721 61.629 62.300 0.083 0.000 0.865 156 V CB 1.547 33.406 31.823 0.059 0.000 0.995 156 V HN 1.096 nan 8.190 nan 0.000 0.424 157 K N 3.701 124.133 120.400 0.053 0.000 2.426 157 K HA 0.926 5.245 4.320 -0.001 0.000 0.251 157 K C -1.147 175.440 176.600 -0.023 0.000 0.941 157 K CA -0.840 55.453 56.287 0.010 0.000 0.808 157 K CB 2.660 35.162 32.500 0.003 0.000 1.265 157 K HN 0.519 nan 8.250 nan 0.000 0.432 158 V N -1.421 118.452 119.914 -0.070 0.000 2.914 158 V HA 0.838 4.958 4.120 -0.001 0.000 0.314 158 V C -0.733 175.190 176.094 -0.285 0.000 1.084 158 V CA -0.489 61.678 62.300 -0.221 0.000 0.963 158 V CB 1.449 33.180 31.823 -0.153 0.000 1.025 158 V HN 1.073 nan 8.190 nan 0.000 0.432 159 S N 2.991 118.402 115.700 -0.482 0.000 2.579 159 S HA 0.890 5.359 4.470 -0.001 0.000 0.272 159 S C -1.367 172.950 174.600 -0.473 0.000 1.141 159 S CA -0.762 57.230 58.200 -0.346 0.000 0.843 159 S CB 1.902 64.979 63.200 -0.205 0.000 1.122 159 S HN 1.822 nan 8.310 nan 0.000 0.468 160 L N 2.090 123.184 121.223 -0.215 0.000 2.555 160 L HA 0.685 5.025 4.340 -0.001 0.000 0.264 160 L C -1.654 175.228 176.870 0.020 0.000 0.972 160 L CA -0.577 54.218 54.840 -0.075 0.000 0.876 160 L CB 1.229 43.329 42.059 0.068 0.000 1.216 160 L HN 0.945 nan 8.230 nan 0.000 0.415 161 L N 1.386 122.633 121.223 0.041 0.000 2.322 161 L HA 0.880 5.219 4.340 -0.001 0.000 0.269 161 L C -0.579 176.382 176.870 0.151 0.000 1.012 161 L CA -0.247 54.646 54.840 0.090 0.000 0.815 161 L CB 1.837 43.924 42.059 0.047 0.000 1.295 161 L HN 0.552 nan 8.230 nan 0.000 0.438 162 E N 1.944 122.280 120.200 0.227 0.000 2.288 162 E HA 0.617 4.966 4.350 -0.001 0.000 0.268 162 E C -1.319 175.469 176.600 0.312 0.000 0.885 162 E CA -0.659 55.908 56.400 0.278 0.000 0.767 162 E CB 2.931 32.837 29.700 0.342 0.000 1.220 162 E HN 0.555 nan 8.360 nan 0.000 0.427 163 I N 2.342 123.083 120.570 0.284 0.000 2.362 163 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 163 I C -1.143 175.191 176.117 0.361 0.000 0.994 163 I CA -0.864 60.601 61.300 0.276 0.000 1.158 163 I CB 0.808 38.940 38.000 0.221 0.000 1.315 163 I HN 0.480 nan 8.210 nan 0.000 0.451 164 Y N 6.741 127.206 120.300 0.275 0.000 2.386 164 Y HA 0.300 4.850 4.550 -0.001 0.000 0.334 164 Y C 0.523 176.562 175.900 0.231 0.000 1.002 164 Y CA -0.813 57.425 58.100 0.231 0.000 1.068 164 Y CB 1.161 39.825 38.460 0.340 0.000 1.203 164 Y HN 0.697 nan 8.280 nan 0.000 0.443 165 N N 3.695 122.169 118.700 -0.376 0.000 2.708 165 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 165 N C -0.279 175.221 175.510 -0.016 0.000 1.097 165 N CA 1.700 54.617 53.050 -0.222 0.000 0.710 165 N CB -0.649 37.707 38.487 -0.218 0.000 1.032 165 N HN 0.837 nan 8.380 nan 0.000 0.551 166 E N -2.713 117.500 120.200 0.022 0.000 3.170 166 E HA -0.250 4.099 4.350 -0.001 0.000 0.284 166 E C -0.598 176.010 176.600 0.013 0.000 0.967 166 E CA 1.466 57.883 56.400 0.028 0.000 0.919 166 E CB -1.637 28.071 29.700 0.013 0.000 1.469 166 E HN 0.821 nan 8.360 nan 0.000 0.444 167 E N -0.116 120.102 120.200 0.031 0.000 2.222 167 E HA 0.616 4.965 4.350 -0.001 0.000 0.272 167 E C 0.172 176.583 176.600 -0.316 0.000 0.982 167 E CA -0.641 55.672 56.400 -0.145 0.000 0.842 167 E CB 1.260 30.881 29.700 -0.131 0.000 1.144 167 E HN 0.006 nan 8.360 nan 0.000 0.397 168 L N 2.765 123.686 121.223 -0.503 0.000 2.333 168 L HA 0.527 4.866 4.340 -0.001 0.000 0.280 168 L C -0.968 175.570 176.870 -0.555 0.000 1.004 168 L CA -0.620 54.011 54.840 -0.349 0.000 0.820 168 L CB 0.566 42.537 42.059 -0.147 0.000 1.247 168 L HN 0.429 nan 8.230 nan 0.000 0.416 169 F N 0.560 120.578 119.950 0.114 0.000 2.546 169 F HA 0.387 4.913 4.527 -0.001 0.000 0.320 169 F C 0.035 175.877 175.800 0.069 0.000 1.076 169 F CA -0.739 57.315 58.000 0.090 0.000 0.928 169 F CB 1.896 40.962 39.000 0.109 0.000 1.189 169 F HN 0.348 nan 8.300 nan 0.000 0.465 170 D N 2.485 123.011 120.400 0.211 0.000 2.427 170 D HA 0.244 4.883 4.640 -0.001 0.000 0.226 170 D C 0.315 176.675 176.300 0.100 0.000 1.076 170 D CA -0.241 53.827 54.000 0.113 0.000 0.849 170 D CB 1.374 42.213 40.800 0.065 0.000 1.052 170 D HN 0.282 nan 8.370 nan 0.000 0.515 171 L N 3.553 124.830 121.223 0.090 0.000 2.395 171 L HA 0.113 4.452 4.340 -0.001 0.000 0.218 171 L C 1.763 178.651 176.870 0.030 0.000 1.130 171 L CA 0.902 55.780 54.840 0.064 0.000 0.826 171 L CB -0.361 41.745 42.059 0.079 0.000 0.941 171 L HN 0.578 nan 8.230 nan 0.000 0.451 172 L N -1.546 119.689 121.223 0.020 0.000 2.640 172 L HA 0.133 4.472 4.340 -0.001 0.000 0.230 172 L C 0.877 177.748 176.870 0.001 0.000 1.123 172 L CA -0.194 54.647 54.840 0.002 0.000 0.900 172 L CB -0.231 41.818 42.059 -0.016 0.000 1.146 172 L HN 0.205 nan 8.230 nan 0.000 0.484 173 N N 2.355 121.062 118.700 0.012 0.000 2.492 173 N HA 0.029 4.768 4.740 -0.001 0.000 0.260 173 N C -1.500 174.015 175.510 0.008 0.000 1.215 173 N CA -0.927 52.131 53.050 0.013 0.000 0.923 173 N CB 1.666 40.169 38.487 0.026 0.000 1.092 173 N HN -0.071 nan 8.380 nan 0.000 0.448 174 P HA -0.092 nan 4.420 nan 0.000 0.222 174 P C 0.544 177.847 177.300 0.005 0.000 1.147 174 P CA 0.568 63.670 63.100 0.004 0.000 0.790 174 P CB 0.075 31.778 31.700 0.005 0.000 0.780 175 S N 0.486 116.192 115.700 0.010 0.000 2.558 175 S HA 0.047 4.516 4.470 -0.001 0.000 0.293 175 S C 1.594 176.197 174.600 0.006 0.000 1.292 175 S CA 0.212 58.419 58.200 0.011 0.000 1.063 175 S CB 0.080 63.293 63.200 0.021 0.000 0.831 175 S HN 0.267 nan 8.310 nan 0.000 0.499 176 S N 2.479 118.180 115.700 0.000 0.000 2.489 176 S HA 0.022 4.492 4.470 -0.001 0.000 0.228 176 S C 0.350 174.942 174.600 -0.014 0.000 0.995 176 S CA 0.186 58.381 58.200 -0.009 0.000 0.934 176 S CB -0.131 63.063 63.200 -0.010 0.000 0.771 176 S HN 0.770 nan 8.310 nan 0.000 0.522 177 D N 1.656 122.053 120.400 -0.005 0.000 2.396 177 D HA 0.207 4.846 4.640 -0.001 0.000 0.225 177 D C 0.878 177.179 176.300 0.002 0.000 1.121 177 D CA -0.317 53.677 54.000 -0.010 0.000 0.853 177 D CB 1.556 42.357 40.800 0.002 0.000 1.043 177 D HN -0.010 nan 8.370 nan 0.000 0.500 178 V N 3.887 123.779 119.914 -0.037 0.000 2.867 178 V HA -0.191 3.928 4.120 -0.001 0.000 0.260 178 V C 1.931 178.042 176.094 0.030 0.000 1.099 178 V CA 2.521 64.800 62.300 -0.035 0.000 1.122 178 V CB -0.369 31.367 31.823 -0.144 0.000 0.708 178 V HN 0.664 nan 8.190 nan 0.000 0.490 179 S N -0.942 114.766 115.700 0.014 0.000 2.607 179 S HA 0.062 4.532 4.470 -0.001 0.000 0.224 179 S C 0.683 175.483 174.600 0.334 0.000 0.969 179 S CA -0.052 58.243 58.200 0.157 0.000 0.927 179 S CB -0.379 62.848 63.200 0.044 0.000 0.772 179 S HN 0.682 nan 8.310 nan 0.000 0.533 180 E N 2.108 122.435 120.200 0.212 0.000 2.324 180 E HA 0.221 4.571 4.350 -0.001 0.000 0.271 180 E C -0.313 176.366 176.600 0.133 0.000 1.028 180 E CA 0.109 56.593 56.400 0.141 0.000 0.890 180 E CB 0.720 30.471 29.700 0.084 0.000 1.004 180 E HN 0.474 nan 8.360 nan 0.000 0.431 181 R N 2.333 122.863 120.500 0.050 0.000 2.428 181 R HA 0.419 4.758 4.340 -0.001 0.000 0.294 181 R C 0.233 176.498 176.300 -0.058 0.000 1.000 181 R CA -0.591 55.457 56.100 -0.087 0.000 0.960 181 R CB 0.990 31.203 30.300 -0.146 0.000 1.076 181 R HN 0.302 nan 8.270 nan 0.000 0.475 182 L N 1.702 122.869 121.223 -0.093 0.000 2.468 182 L HA 0.299 4.638 4.340 -0.001 0.000 0.254 182 L C 0.347 177.193 176.870 -0.039 0.000 1.171 182 L CA -0.609 54.204 54.840 -0.044 0.000 0.809 182 L CB 0.505 42.539 42.059 -0.042 0.000 1.155 182 L HN 0.350 nan 8.230 nan 0.000 0.473 183 Q N 1.059 120.863 119.800 0.007 0.000 2.456 183 Q HA 0.531 4.871 4.340 -0.001 0.000 0.283 183 Q C -1.188 174.846 176.000 0.057 0.000 1.084 183 Q CA -0.552 55.270 55.803 0.031 0.000 0.801 183 Q CB 3.043 31.815 28.738 0.057 0.000 1.434 183 Q HN 0.548 nan 8.270 nan 0.000 0.419 184 M N 2.330 121.966 119.600 0.060 0.000 2.436 184 M HA 0.653 5.133 4.480 -0.001 0.000 0.331 184 M C -1.552 174.831 176.300 0.137 0.000 1.135 184 M CA -0.691 54.623 55.300 0.024 0.000 0.987 184 M CB 1.144 33.739 32.600 -0.008 0.000 1.687 184 M HN 0.598 nan 8.290 nan 0.000 0.445 185 F N 0.621 120.566 119.950 -0.008 0.000 2.613 185 F HA 0.608 5.134 4.527 -0.001 0.000 0.314 185 F C -0.869 174.929 175.800 -0.004 0.000 1.075 185 F CA -1.276 56.721 58.000 -0.004 0.000 0.945 185 F CB 0.599 39.596 39.000 -0.004 0.000 1.310 185 F HN 0.370 nan 8.300 nan 0.000 0.467 186 D N 1.664 122.177 120.400 0.189 0.000 2.525 186 D HA 0.009 4.649 4.640 -0.001 0.000 0.235 186 D C -0.740 175.598 176.300 0.063 0.000 1.137 186 D CA 0.795 54.845 54.000 0.082 0.000 0.868 186 D CB 0.566 41.433 40.800 0.112 0.000 1.180 186 D HN 0.603 nan 8.370 nan 0.000 0.465 187 D N 2.356 122.726 120.400 -0.049 0.000 2.316 187 D HA 0.114 4.753 4.640 -0.001 0.000 0.245 187 D C -1.630 174.692 176.300 0.037 0.000 1.171 187 D CA -2.019 51.953 54.000 -0.046 0.000 0.856 187 D CB 1.378 42.115 40.800 -0.104 0.000 1.090 187 D HN 0.021 nan 8.370 nan 0.000 0.476 188 P HA -0.123 nan 4.420 nan 0.000 0.220 188 P C 0.710 178.035 177.300 0.042 0.000 1.148 188 P CA 0.834 63.981 63.100 0.079 0.000 0.803 188 P CB 0.075 31.835 31.700 0.100 0.000 0.782 189 R N -1.600 118.918 120.500 0.030 0.000 2.427 189 R HA 0.253 4.592 4.340 -0.001 0.000 0.262 189 R C 0.101 176.401 176.300 -0.001 0.000 0.943 189 R CA -0.314 55.795 56.100 0.014 0.000 1.081 189 R CB -0.375 29.934 30.300 0.016 0.000 1.166 189 R HN -0.064 nan 8.270 nan 0.000 0.534 190 N N 0.910 119.604 118.700 -0.009 0.000 2.500 190 N HA 0.153 4.892 4.740 -0.001 0.000 0.291 190 N C -0.356 175.138 175.510 -0.027 0.000 1.092 190 N CA -0.479 52.556 53.050 -0.024 0.000 0.890 190 N CB 1.999 40.461 38.487 -0.041 0.000 1.466 190 N HN -0.198 nan 8.380 nan 0.000 0.507 191 K N 2.107 122.491 120.400 -0.026 0.000 2.063 191 K HA -0.026 4.293 4.320 -0.001 0.000 0.208 191 K C 0.799 177.370 176.600 -0.048 0.000 1.048 191 K CA 1.556 57.829 56.287 -0.024 0.000 0.928 191 K CB -0.014 32.474 32.500 -0.020 0.000 0.713 191 K HN 0.618 nan 8.250 nan 0.000 0.442 192 R N -0.095 120.358 120.500 -0.080 0.000 2.552 192 R HA 0.363 4.703 4.340 -0.001 0.000 0.314 192 R C 0.426 176.649 176.300 -0.127 0.000 1.041 192 R CA -0.056 55.963 56.100 -0.136 0.000 1.076 192 R CB 0.591 30.773 30.300 -0.197 0.000 1.290 192 R HN 0.012 nan 8.270 nan 0.000 0.563 193 G N 0.665 109.410 108.800 -0.093 0.000 2.473 193 G HA2 0.542 4.502 3.960 -0.001 0.000 0.321 193 G HA3 0.542 4.502 3.960 -0.001 0.000 0.321 193 G C -0.486 174.348 174.900 -0.110 0.000 1.200 193 G CA -0.561 44.480 45.100 -0.098 0.000 0.963 193 G HN 0.059 nan 8.290 nan 0.000 0.483 194 V N -1.280 118.550 119.914 -0.140 0.000 3.074 194 V HA 0.766 4.886 4.120 -0.001 0.000 0.314 194 V C -0.391 175.518 176.094 -0.308 0.000 1.117 194 V CA -1.278 60.897 62.300 -0.208 0.000 1.014 194 V CB 1.865 33.592 31.823 -0.160 0.000 1.057 194 V HN 0.647 nan 8.190 nan 0.000 0.438 195 I N 2.426 122.650 120.570 -0.576 0.000 2.474 195 I HA 0.451 4.621 4.170 -0.001 0.000 0.294 195 I C -0.801 175.016 176.117 -0.501 0.000 1.005 195 I CA -0.719 60.217 61.300 -0.606 0.000 1.113 195 I CB 2.046 39.538 38.000 -0.847 0.000 1.289 195 I HN 0.458 nan 8.210 nan 0.000 0.436 196 I N 6.005 126.428 120.570 -0.246 0.000 2.287 196 I HA 0.217 4.387 4.170 -0.001 0.000 0.290 196 I C 0.318 176.406 176.117 -0.047 0.000 1.069 196 I CA -0.478 60.746 61.300 -0.126 0.000 1.237 196 I CB 0.435 38.384 38.000 -0.084 0.000 1.418 196 I HN 0.523 nan 8.210 nan 0.000 0.481 197 K N 4.270 124.695 120.400 0.042 0.000 2.383 197 K HA 0.353 4.672 4.320 -0.001 0.000 0.286 197 K C 1.087 177.723 176.600 0.061 0.000 1.051 197 K CA 0.849 57.211 56.287 0.126 0.000 0.974 197 K CB 0.459 33.104 32.500 0.241 0.000 0.968 197 K HN 0.897 nan 8.250 nan 0.000 0.475 198 G N 3.018 111.846 108.800 0.047 0.000 2.213 198 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.226 198 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.226 198 G C -0.339 174.569 174.900 0.014 0.000 0.992 198 G CA -0.140 44.977 45.100 0.028 0.000 0.632 198 G HN 0.540 nan 8.290 nan 0.000 0.511 199 L N 1.961 123.186 121.223 0.003 0.000 2.462 199 L HA 0.652 4.992 4.340 -0.001 0.000 0.272 199 L C 0.572 177.434 176.870 -0.014 0.000 1.166 199 L CA -0.436 54.398 54.840 -0.011 0.000 0.880 199 L CB 0.883 42.923 42.059 -0.032 0.000 1.142 199 L HN 0.293 nan 8.230 nan 0.000 0.473 200 E N 4.061 124.253 120.200 -0.014 0.000 2.257 200 E HA 0.148 4.497 4.350 -0.001 0.000 0.278 200 E C -1.012 175.565 176.600 -0.040 0.000 1.049 200 E CA 0.256 56.645 56.400 -0.018 0.000 0.876 200 E CB 0.407 30.101 29.700 -0.011 0.000 1.035 200 E HN 0.604 nan 8.360 nan 0.000 0.419 201 E N 4.594 124.771 120.200 -0.038 0.000 2.129 201 E HA 0.320 4.669 4.350 -0.001 0.000 0.268 201 E C -0.444 176.131 176.600 -0.041 0.000 0.900 201 E CA -0.417 55.951 56.400 -0.053 0.000 0.755 201 E CB 1.313 30.985 29.700 -0.046 0.000 1.117 201 E HN 0.510 nan 8.360 nan 0.000 0.410 202 I N 2.660 123.202 120.570 -0.047 0.000 2.331 202 I HA 0.128 4.298 4.170 -0.001 0.000 0.292 202 I C 0.256 176.343 176.117 -0.049 0.000 0.998 202 I CA -0.433 60.847 61.300 -0.033 0.000 1.267 202 I CB 1.342 39.330 38.000 -0.020 0.000 1.386 202 I HN 0.381 nan 8.210 nan 0.000 0.476 203 T N 6.139 120.642 114.554 -0.085 0.000 2.814 203 T HA 0.206 4.556 4.350 -0.001 0.000 0.297 203 T C 0.059 174.587 174.700 -0.287 0.000 0.956 203 T CA -0.280 61.707 62.100 -0.189 0.000 1.123 203 T CB 0.790 69.502 68.868 -0.261 0.000 0.902 203 T HN 0.212 nan 8.240 nan 0.000 0.528 204 V N 5.216 125.044 119.914 -0.143 0.000 2.333 204 V HA 0.182 4.302 4.120 -0.001 0.000 0.274 204 V C 0.589 176.679 176.094 -0.007 0.000 1.028 204 V CA -0.469 61.830 62.300 -0.002 0.000 0.851 204 V CB 0.643 32.618 31.823 0.255 0.000 1.000 204 V HN 0.942 nan 8.190 nan 0.000 0.456 205 H N 3.053 122.173 119.070 0.084 0.000 2.436 205 H HA 0.079 4.634 4.556 -0.001 0.000 0.294 205 H C 0.997 176.317 175.328 -0.013 0.000 1.048 205 H CA 1.308 57.380 56.048 0.040 0.000 1.353 205 H CB 0.289 30.046 29.762 -0.008 0.000 1.414 205 H HN 0.803 nan 8.280 nan 0.000 0.536 206 N N -1.253 117.357 118.700 -0.149 0.000 3.020 206 N HA 0.030 4.770 4.740 -0.001 0.000 0.248 206 N C 0.378 175.332 175.510 -0.927 0.000 1.480 206 N CA -0.697 52.005 53.050 -0.579 0.000 0.874 206 N CB 1.226 39.606 38.487 -0.180 0.000 1.433 206 N HN -0.011 nan 8.380 nan 0.000 0.530 207 K N -0.549 119.262 120.400 -0.982 0.000 2.211 207 K HA -0.181 4.139 4.320 -0.001 0.000 0.204 207 K C 0.135 176.751 176.600 0.027 0.000 1.047 207 K CA 2.034 58.087 56.287 -0.391 0.000 0.935 207 K CB -0.422 32.102 32.500 0.041 0.000 0.728 207 K HN 0.689 nan 8.250 nan 0.000 0.452 208 D N 0.542 120.936 120.400 -0.011 0.000 2.349 208 D HA -0.086 4.553 4.640 -0.001 0.000 0.224 208 D C 0.700 177.033 176.300 0.055 0.000 1.029 208 D CA 0.362 54.418 54.000 0.095 0.000 0.879 208 D CB 0.209 41.048 40.800 0.064 0.000 0.906 208 D HN 0.521 nan 8.370 nan 0.000 0.528 209 E N 0.367 120.564 120.200 -0.005 0.000 2.400 209 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 209 E C 2.114 178.696 176.600 -0.030 0.000 1.012 209 E CA -0.123 56.278 56.400 0.002 0.000 0.875 209 E CB 0.597 30.308 29.700 0.019 0.000 0.859 209 E HN 0.054 nan 8.360 nan 0.000 0.498 210 V N 0.912 120.791 119.914 -0.059 0.000 2.233 210 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 210 V C 2.027 177.907 176.094 -0.357 0.000 1.050 210 V CA 2.094 64.284 62.300 -0.182 0.000 1.010 210 V CB -0.577 31.095 31.823 -0.253 0.000 0.637 210 V HN 0.366 nan 8.190 nan 0.000 0.444 211 Y N 0.289 120.179 120.300 -0.683 0.000 2.181 211 Y HA -0.299 4.250 4.550 -0.001 0.000 0.288 211 Y C 2.818 178.520 175.900 -0.330 0.000 1.146 211 Y CA 2.315 59.973 58.100 -0.737 0.000 1.164 211 Y CB -0.123 37.857 38.460 -0.800 0.000 0.982 211 Y HN 0.260 nan 8.280 nan 0.000 0.515 212 Q N 0.172 119.891 119.800 -0.136 0.000 2.124 212 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 212 Q C 2.117 178.016 176.000 -0.167 0.000 0.977 212 Q CA 2.035 57.761 55.803 -0.127 0.000 0.850 212 Q CB -0.212 28.516 28.738 -0.017 0.000 0.901 212 Q HN 0.656 nan 8.270 nan 0.000 0.429 213 I N 0.298 120.783 120.570 -0.141 0.000 2.179 213 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 213 I C 2.119 178.157 176.117 -0.131 0.000 1.088 213 I CA 0.946 62.188 61.300 -0.096 0.000 1.357 213 I CB -0.238 37.738 38.000 -0.041 0.000 1.051 213 I HN 0.261 nan 8.210 nan 0.000 0.409 214 L N 0.277 121.365 121.223 -0.224 0.000 2.046 214 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 214 L C 2.604 179.298 176.870 -0.294 0.000 1.077 214 L CA 1.454 56.149 54.840 -0.241 0.000 0.747 214 L CB -0.672 41.183 42.059 -0.341 0.000 0.896 214 L HN 0.326 nan 8.230 nan 0.000 0.432 215 E N 0.771 120.695 120.200 -0.461 0.000 2.085 215 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 215 E C 2.127 178.610 176.600 -0.195 0.000 0.994 215 E CA 1.408 57.571 56.400 -0.394 0.000 0.801 215 E CB 0.162 29.569 29.700 -0.489 0.000 0.743 215 E HN 0.400 nan 8.360 nan 0.000 0.453 216 K N -0.599 119.711 120.400 -0.151 0.000 2.103 216 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 216 K C 2.097 178.658 176.600 -0.064 0.000 1.052 216 K CA 0.904 57.139 56.287 -0.087 0.000 0.945 216 K CB -0.141 32.321 32.500 -0.064 0.000 0.722 216 K HN 0.188 nan 8.250 nan 0.000 0.443 217 G N 1.152 109.917 108.800 -0.058 0.000 2.418 217 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 217 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 217 G C 1.616 176.502 174.900 -0.024 0.000 1.158 217 G CA 0.936 46.025 45.100 -0.019 0.000 0.771 217 G HN 0.339 nan 8.290 nan 0.000 0.545 218 A N 1.226 124.014 122.820 -0.054 0.000 1.902 218 A HA 0.241 4.561 4.320 -0.001 0.000 0.217 218 A C 2.822 180.378 177.584 -0.047 0.000 1.181 218 A CA 2.290 54.298 52.037 -0.047 0.000 0.623 218 A CB -0.809 18.147 19.000 -0.074 0.000 0.818 218 A HN 0.799 nan 8.150 nan 0.000 0.443 219 A N -0.384 122.400 122.820 -0.060 0.000 1.902 219 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 219 A C 2.066 179.611 177.584 -0.064 0.000 1.181 219 A CA 1.861 53.864 52.037 -0.057 0.000 0.623 219 A CB -0.357 18.610 19.000 -0.055 0.000 0.818 219 A HN 0.333 nan 8.150 nan 0.000 0.443 220 K N -0.287 120.077 120.400 -0.060 0.000 2.063 220 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 220 K C 2.123 178.655 176.600 -0.114 0.000 1.048 220 K CA 1.711 57.954 56.287 -0.074 0.000 0.928 220 K CB -0.449 32.026 32.500 -0.042 0.000 0.713 220 K HN 0.643 nan 8.250 nan 0.000 0.442 221 R N 0.526 120.981 120.500 -0.075 0.000 2.090 221 R HA -0.060 4.279 4.340 -0.001 0.000 0.228 221 R C 1.862 178.085 176.300 -0.129 0.000 1.110 221 R CA 1.516 57.571 56.100 -0.076 0.000 0.973 221 R CB -0.145 30.179 30.300 0.040 0.000 0.869 221 R HN 0.070 nan 8.270 nan 0.000 0.440 222 T N 0.292 114.793 114.554 -0.089 0.000 2.720 222 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 222 T C 1.669 176.284 174.700 -0.142 0.000 1.037 222 T CA 1.996 64.042 62.100 -0.090 0.000 1.144 222 T CB -0.339 68.494 68.868 -0.059 0.000 0.864 222 T HN 0.368 nan 8.240 nan 0.000 0.444 223 T N 2.009 116.469 114.554 -0.158 0.000 2.708 223 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 223 T C 2.427 176.948 174.700 -0.299 0.000 1.037 223 T CA 1.175 63.164 62.100 -0.184 0.000 1.146 223 T CB -0.619 68.157 68.868 -0.154 0.000 0.865 223 T HN 0.438 nan 8.240 nan 0.000 0.435 224 A N 1.549 124.106 122.820 -0.437 0.000 1.948 224 A HA 0.040 4.360 4.320 -0.001 0.000 0.220 224 A C 2.619 179.701 177.584 -0.836 0.000 1.177 224 A CA 1.960 53.525 52.037 -0.788 0.000 0.636 224 A CB -1.095 17.193 19.000 -1.186 0.000 0.815 224 A HN 0.527 nan 8.150 nan 0.000 0.449 225 A N -0.416 122.061 122.820 -0.571 0.000 2.019 225 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 225 A C 2.290 179.758 177.584 -0.194 0.000 1.164 225 A CA 2.230 54.101 52.037 -0.277 0.000 0.644 225 A CB -1.213 17.747 19.000 -0.066 0.000 0.805 225 A HN 0.835 nan 8.150 nan 0.000 0.449 226 T N -2.679 111.753 114.554 -0.203 0.000 3.085 226 T HA 0.175 4.524 4.350 -0.001 0.000 0.263 226 T C 1.458 176.067 174.700 -0.152 0.000 1.127 226 T CA 1.032 63.047 62.100 -0.141 0.000 1.103 226 T CB -0.247 68.552 68.868 -0.114 0.000 0.921 226 T HN 0.331 nan 8.240 nan 0.000 0.510 227 L N -1.140 119.945 121.223 -0.231 0.000 2.470 227 L HA 0.509 4.849 4.340 -0.001 0.000 0.219 227 L C 0.922 177.682 176.870 -0.184 0.000 1.071 227 L CA 0.227 54.942 54.840 -0.209 0.000 0.850 227 L CB 0.073 41.963 42.059 -0.280 0.000 1.040 227 L HN 0.249 nan 8.230 nan 0.000 0.475 228 M N -0.185 119.270 119.600 -0.241 0.000 2.457 228 M HA 0.251 4.730 4.480 -0.001 0.000 0.300 228 M C -0.799 175.460 176.300 -0.068 0.000 1.141 228 M CA -0.596 54.582 55.300 -0.203 0.000 0.901 228 M CB 2.525 34.798 32.600 -0.546 0.000 1.687 228 M HN -0.149 nan 8.290 nan 0.000 0.449 229 N N 1.696 120.448 118.700 0.087 0.000 2.497 229 N HA 0.395 5.135 4.740 -0.001 0.000 0.268 229 N C 0.161 175.786 175.510 0.192 0.000 1.171 229 N CA 1.094 54.218 53.050 0.124 0.000 0.948 229 N CB 0.683 39.250 38.487 0.133 0.000 1.069 229 N HN 0.837 nan 8.380 nan 0.000 0.460 230 A N 2.798 125.691 122.820 0.123 0.000 2.791 230 A HA -0.273 4.047 4.320 -0.001 0.000 0.292 230 A C 0.848 178.532 177.584 0.168 0.000 1.487 230 A CA 1.203 53.311 52.037 0.119 0.000 0.760 230 A CB -2.640 16.419 19.000 0.098 0.000 1.031 230 A HN 0.911 nan 8.150 nan 0.000 0.503 231 Y N 0.705 120.996 120.300 -0.014 0.000 2.114 231 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 231 Y C 2.661 178.563 175.900 0.004 0.000 1.143 231 Y CA 2.992 61.019 58.100 -0.122 0.000 1.135 231 Y CB -0.292 37.978 38.460 -0.317 0.000 0.980 231 Y HN 0.760 nan 8.280 nan 0.000 0.499 232 S N -0.924 114.779 115.700 0.005 0.000 2.383 232 S HA -0.165 4.304 4.470 -0.001 0.000 0.227 232 S C 2.178 176.717 174.600 -0.101 0.000 1.026 232 S CA 1.546 59.720 58.200 -0.043 0.000 0.981 232 S CB -0.830 62.399 63.200 0.049 0.000 0.818 232 S HN 0.668 nan 8.310 nan 0.000 0.472 233 S N 0.582 116.243 115.700 -0.064 0.000 2.446 233 S HA 0.173 4.642 4.470 -0.001 0.000 0.225 233 S C 1.816 176.342 174.600 -0.124 0.000 1.016 233 S CA 0.002 58.153 58.200 -0.081 0.000 0.943 233 S CB -0.338 62.834 63.200 -0.047 0.000 0.786 233 S HN 0.589 nan 8.310 nan 0.000 0.508 234 R N 1.876 122.318 120.500 -0.096 0.000 2.280 234 R HA 0.230 4.570 4.340 -0.001 0.000 0.195 234 R C 0.583 176.746 176.300 -0.227 0.000 0.935 234 R CA 0.482 56.502 56.100 -0.133 0.000 1.033 234 R CB 0.171 30.451 30.300 -0.034 0.000 0.964 234 R HN 0.573 nan 8.270 nan 0.000 0.489 235 S N 0.642 116.189 115.700 -0.255 0.000 2.592 235 S HA 0.157 4.627 4.470 -0.001 0.000 0.271 235 S C -0.220 174.191 174.600 -0.314 0.000 1.326 235 S CA -0.615 57.422 58.200 -0.272 0.000 1.024 235 S CB 0.821 63.686 63.200 -0.558 0.000 0.921 235 S HN 0.164 nan 8.310 nan 0.000 0.527 236 H N 0.902 119.978 119.070 0.010 0.000 2.459 236 H HA 0.456 5.011 4.556 -0.001 0.000 0.332 236 H C -0.530 174.840 175.328 0.071 0.000 1.094 236 H CA -0.595 55.482 56.048 0.047 0.000 1.224 236 H CB 1.513 31.322 29.762 0.078 0.000 1.449 236 H HN 0.591 nan 8.280 nan 0.000 0.484 237 S N 2.362 118.170 115.700 0.181 0.000 2.451 237 S HA 0.328 4.797 4.470 -0.001 0.000 0.301 237 S C 0.081 174.776 174.600 0.159 0.000 1.116 237 S CA -0.777 57.519 58.200 0.159 0.000 1.093 237 S CB 1.509 64.787 63.200 0.130 0.000 1.017 237 S HN 0.321 nan 8.310 nan 0.000 0.482 238 V N 4.430 124.429 119.914 0.142 0.000 2.325 238 V HA 0.390 4.509 4.120 -0.001 0.000 0.280 238 V C -0.889 175.273 176.094 0.113 0.000 1.016 238 V CA -0.626 61.736 62.300 0.104 0.000 0.818 238 V CB 0.477 32.333 31.823 0.056 0.000 1.019 238 V HN 0.846 nan 8.190 nan 0.000 0.434 239 F N 3.773 123.725 119.950 0.004 0.000 2.408 239 F HA 0.690 5.216 4.527 -0.001 0.000 0.344 239 F C 0.491 176.281 175.800 -0.017 0.000 1.112 239 F CA 0.226 58.226 58.000 -0.000 0.000 1.096 239 F CB 1.522 40.523 39.000 0.002 0.000 1.129 239 F HN 0.416 nan 8.300 nan 0.000 0.486 240 S N 4.762 120.215 115.700 -0.412 0.000 2.521 240 S HA 0.625 5.094 4.470 -0.001 0.000 0.295 240 S C -1.289 173.148 174.600 -0.272 0.000 1.098 240 S CA -0.749 57.336 58.200 -0.192 0.000 0.999 240 S CB 1.853 64.958 63.200 -0.159 0.000 1.034 240 S HN 0.595 nan 8.310 nan 0.000 0.483 241 V N 3.416 123.323 119.914 -0.012 0.000 2.487 241 V HA 0.703 4.822 4.120 -0.001 0.000 0.298 241 V C -0.848 175.245 176.094 -0.001 0.000 1.028 241 V CA -0.023 62.293 62.300 0.026 0.000 0.860 241 V CB 1.818 33.760 31.823 0.198 0.000 0.991 241 V HN 0.925 nan 8.190 nan 0.000 0.427 242 T N 8.291 122.836 114.554 -0.015 0.000 2.792 242 T HA 0.624 4.974 4.350 -0.001 0.000 0.280 242 T C -0.445 174.246 174.700 -0.015 0.000 0.990 242 T CA -0.101 61.974 62.100 -0.042 0.000 0.960 242 T CB 0.994 69.843 68.868 -0.032 0.000 0.939 242 T HN 0.541 nan 8.240 nan 0.000 0.439 243 I N 3.225 123.753 120.570 -0.072 0.000 2.389 243 I HA 0.367 4.537 4.170 -0.001 0.000 0.288 243 I C -0.459 175.599 176.117 -0.098 0.000 0.999 243 I CA -0.881 60.413 61.300 -0.010 0.000 1.129 243 I CB 1.239 39.232 38.000 -0.011 0.000 1.288 243 I HN 0.608 nan 8.210 nan 0.000 0.444 244 H N 6.479 125.575 119.070 0.044 0.000 2.476 244 H HA 0.594 5.150 4.556 -0.001 0.000 0.328 244 H C -0.753 174.620 175.328 0.076 0.000 1.073 244 H CA -0.335 55.734 56.048 0.036 0.000 1.229 244 H CB 1.454 31.227 29.762 0.019 0.000 1.432 244 H HN 0.438 nan 8.280 nan 0.000 0.477 245 M N 2.734 122.421 119.600 0.144 0.000 2.134 245 M HA 0.302 4.781 4.480 -0.001 0.000 0.310 245 M C -0.536 175.822 176.300 0.096 0.000 0.966 245 M CA -0.513 54.866 55.300 0.131 0.000 0.922 245 M CB 1.870 34.512 32.600 0.069 0.000 1.537 245 M HN 0.326 nan 8.290 nan 0.000 0.424 246 K N 3.338 123.798 120.400 0.101 0.000 2.220 246 K HA 0.239 4.558 4.320 -0.001 0.000 0.283 246 K C -0.400 176.231 176.600 0.052 0.000 1.098 246 K CA 0.091 56.418 56.287 0.068 0.000 0.928 246 K CB 0.587 33.124 32.500 0.060 0.000 1.214 246 K HN 0.598 nan 8.250 nan 0.000 0.442 253 E N -0.504 119.694 120.200 -0.004 0.000 3.713 253 E HA -0.130 4.220 4.350 -0.001 0.000 0.429 253 E C 0.257 176.859 176.600 0.004 0.000 0.464 253 E CA 0.369 56.769 56.400 0.001 0.000 1.452 253 E CB -0.374 29.327 29.700 0.002 0.000 2.226 253 E HN 0.352 nan 8.360 nan 0.000 0.318 254 E N 1.319 121.521 120.200 0.003 0.000 3.575 254 E HA 0.319 4.669 4.350 -0.001 0.000 0.201 254 E C -1.021 175.582 176.600 0.006 0.000 0.999 254 E CA -0.033 56.370 56.400 0.006 0.000 1.315 254 E CB 0.428 30.131 29.700 0.005 0.000 1.146 254 E HN 0.087 nan 8.360 nan 0.000 0.453 255 L N 0.018 121.244 121.223 0.005 0.000 2.298 255 L HA 0.620 4.959 4.340 -0.001 0.000 0.268 255 L C -0.295 176.585 176.870 0.017 0.000 1.010 255 L CA -1.207 53.636 54.840 0.005 0.000 0.812 255 L CB 1.914 43.969 42.059 -0.007 0.000 1.331 255 L HN -0.109 nan 8.230 nan 0.000 0.450 256 V N 1.391 121.319 119.914 0.023 0.000 2.555 256 V HA 0.420 4.540 4.120 -0.001 0.000 0.302 256 V C -0.289 175.819 176.094 0.023 0.000 1.038 256 V CA -0.757 61.573 62.300 0.049 0.000 0.887 256 V CB 2.089 33.964 31.823 0.087 0.000 0.991 256 V HN 0.642 nan 8.190 nan 0.000 0.434 257 K N 4.458 124.863 120.400 0.009 0.000 2.324 257 K HA 0.739 5.058 4.320 -0.001 0.000 0.253 257 K C -1.566 174.990 176.600 -0.074 0.000 0.932 257 K CA -0.606 55.654 56.287 -0.045 0.000 0.799 257 K CB 1.661 34.136 32.500 -0.043 0.000 1.154 257 K HN 0.626 nan 8.250 nan 0.000 0.425 258 I N 2.984 123.474 120.570 -0.134 0.000 2.418 258 I HA 0.369 4.538 4.170 -0.001 0.000 0.287 258 I C 0.083 176.086 176.117 -0.190 0.000 1.008 258 I CA -0.841 60.307 61.300 -0.254 0.000 1.104 258 I CB 2.113 39.914 38.000 -0.331 0.000 1.264 258 I HN 0.729 nan 8.210 nan 0.000 0.438 259 G N 4.846 113.542 108.800 -0.173 0.000 2.415 259 G HA2 0.602 4.561 3.960 -0.001 0.000 0.327 259 G HA3 0.602 4.561 3.960 -0.001 0.000 0.327 259 G C -1.216 173.625 174.900 -0.100 0.000 1.182 259 G CA -0.530 44.508 45.100 -0.104 0.000 0.924 259 G HN 0.530 nan 8.290 nan 0.000 0.470 260 K N 1.568 121.930 120.400 -0.063 0.000 2.426 260 K HA 0.545 4.864 4.320 -0.001 0.000 0.254 260 K C -1.711 174.874 176.600 -0.025 0.000 0.936 260 K CA -0.838 55.417 56.287 -0.053 0.000 0.801 260 K CB 1.929 34.388 32.500 -0.067 0.000 1.139 260 K HN 0.324 nan 8.250 nan 0.000 0.424 261 L N 4.360 125.578 121.223 -0.008 0.000 2.316 261 L HA 0.435 4.774 4.340 -0.001 0.000 0.280 261 L C -1.470 175.412 176.870 0.020 0.000 1.006 261 L CA -0.166 54.679 54.840 0.008 0.000 0.836 261 L CB 1.132 43.212 42.059 0.035 0.000 1.221 261 L HN 0.607 nan 8.230 nan 0.000 0.418 262 N N 5.736 124.420 118.700 -0.026 0.000 2.434 262 N HA 0.590 5.329 4.740 -0.001 0.000 0.272 262 N C -1.275 174.211 175.510 -0.040 0.000 1.040 262 N CA -0.413 52.614 53.050 -0.038 0.000 0.956 262 N CB 1.177 39.593 38.487 -0.118 0.000 1.108 262 N HN 0.494 nan 8.380 nan 0.000 0.481 263 L N 2.712 123.966 121.223 0.052 0.000 2.316 263 L HA 0.528 4.867 4.340 -0.001 0.000 0.280 263 L C -0.966 175.935 176.870 0.053 0.000 1.006 263 L CA -0.920 53.944 54.840 0.040 0.000 0.836 263 L CB 1.324 43.427 42.059 0.073 0.000 1.221 263 L HN 0.226 nan 8.230 nan 0.000 0.418 264 V N 1.508 121.421 119.914 -0.003 0.000 2.448 264 V HA 0.337 4.456 4.120 -0.001 0.000 0.295 264 V C -0.735 175.443 176.094 0.140 0.000 1.025 264 V CA -0.460 61.874 62.300 0.056 0.000 0.859 264 V CB 2.159 33.957 31.823 -0.041 0.000 0.988 264 V HN 0.605 nan 8.190 nan 0.000 0.431 265 D N 5.012 125.500 120.400 0.146 0.000 2.472 265 D HA 0.404 5.043 4.640 -0.001 0.000 0.234 265 D C -0.157 176.227 176.300 0.141 0.000 1.088 265 D CA -0.241 53.832 54.000 0.122 0.000 0.882 265 D CB 0.787 41.634 40.800 0.077 0.000 1.037 265 D HN 0.375 nan 8.370 nan 0.000 0.520 266 L N 1.664 122.993 121.223 0.177 0.000 2.476 266 L HA 0.392 4.732 4.340 -0.001 0.000 0.264 266 L C 1.308 178.151 176.870 -0.044 0.000 1.224 266 L CA -0.833 54.139 54.840 0.220 0.000 0.821 266 L CB 0.427 42.642 42.059 0.261 0.000 1.101 266 L HN 0.384 nan 8.230 nan 0.000 0.488 267 A N 1.096 123.718 122.820 -0.330 0.000 2.547 267 A HA 0.307 4.627 4.320 -0.001 0.000 0.233 267 A C 0.704 178.123 177.584 -0.275 0.000 1.067 267 A CA 0.195 51.968 52.037 -0.440 0.000 0.763 267 A CB -0.267 18.315 19.000 -0.696 0.000 1.007 267 A HN 0.831 nan 8.150 nan 0.000 0.506 268 G N 0.463 109.120 108.800 -0.239 0.000 2.305 268 G HA2 0.330 4.289 3.960 -0.001 0.000 0.243 268 G HA3 0.330 4.289 3.960 -0.001 0.000 0.243 268 G C 1.103 175.837 174.900 -0.278 0.000 1.288 268 G CA 0.373 45.330 45.100 -0.238 0.000 0.901 268 G HN 1.510 nan 8.290 nan 0.000 0.516 269 S N 1.237 116.688 115.700 -0.415 0.000 2.474 269 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 269 S C 1.082 175.565 174.600 -0.194 0.000 0.997 269 S CA 0.800 58.742 58.200 -0.431 0.000 0.949 269 S CB -0.261 62.491 63.200 -0.747 0.000 0.766 269 S HN 0.796 nan 8.310 nan 0.000 0.517 270 E N 2.555 122.664 120.200 -0.151 0.000 2.413 270 E HA 0.047 4.397 4.350 -0.001 0.000 0.263 270 E C -0.250 176.320 176.600 -0.049 0.000 1.015 270 E CA -0.196 56.155 56.400 -0.082 0.000 0.916 270 E CB 0.297 29.956 29.700 -0.069 0.000 0.947 270 E HN 0.581 nan 8.360 nan 0.000 0.440 288 I N 1.255 121.777 120.570 -0.079 0.000 2.285 288 I HA -0.320 3.850 4.170 -0.001 0.000 0.254 288 I C 0.626 176.684 176.117 -0.099 0.000 1.093 288 I CA 1.895 63.117 61.300 -0.131 0.000 1.368 288 I CB -0.425 37.526 38.000 -0.082 0.000 1.054 288 I HN 0.299 nan 8.210 nan 0.000 0.435 289 N N -1.542 117.136 118.700 -0.035 0.000 2.110 289 N HA 0.014 4.753 4.740 -0.001 0.000 0.230 289 N C 1.207 176.744 175.510 0.044 0.000 1.353 289 N CA -0.101 52.953 53.050 0.007 0.000 0.807 289 N CB 0.391 38.879 38.487 0.001 0.000 1.244 289 N HN 0.158 nan 8.380 nan 0.000 0.504 290 Q N 1.224 121.042 119.800 0.031 0.000 2.096 290 Q HA -0.022 4.318 4.340 -0.001 0.000 0.204 290 Q C 1.622 177.648 176.000 0.042 0.000 0.982 290 Q CA 1.983 57.805 55.803 0.031 0.000 0.850 290 Q CB -0.123 28.626 28.738 0.018 0.000 0.901 290 Q HN 0.114 nan 8.270 nan 0.000 0.422 291 S N -0.312 115.421 115.700 0.055 0.000 2.355 291 S HA -0.100 4.369 4.470 -0.001 0.000 0.222 291 S C 1.611 176.230 174.600 0.033 0.000 1.031 291 S CA 1.022 59.216 58.200 -0.011 0.000 0.993 291 S CB -0.433 62.659 63.200 -0.180 0.000 0.859 291 S HN 0.373 nan 8.310 nan 0.000 0.453 292 L N 1.439 122.767 121.223 0.176 0.000 2.012 292 L HA -0.037 4.303 4.340 -0.001 0.000 0.210 292 L C 2.059 179.014 176.870 0.142 0.000 1.073 292 L CA 1.490 56.451 54.840 0.202 0.000 0.748 292 L CB -0.874 41.298 42.059 0.188 0.000 0.891 292 L HN 0.218 nan 8.230 nan 0.000 0.431 293 L N -1.066 120.218 121.223 0.101 0.000 1.990 293 L HA -0.282 4.057 4.340 -0.001 0.000 0.213 293 L C 2.412 179.319 176.870 0.061 0.000 1.072 293 L CA 2.433 57.320 54.840 0.078 0.000 0.755 293 L CB -0.981 41.108 42.059 0.050 0.000 0.889 293 L HN 0.306 nan 8.230 nan 0.000 0.432 294 T N -0.844 113.736 114.554 0.042 0.000 2.821 294 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 294 T C 1.770 176.476 174.700 0.009 0.000 1.046 294 T CA 1.166 63.275 62.100 0.016 0.000 1.139 294 T CB -0.315 68.560 68.868 0.012 0.000 0.871 294 T HN 0.151 nan 8.240 nan 0.000 0.454 295 L N 1.810 123.057 121.223 0.040 0.000 2.012 295 L HA 0.033 4.372 4.340 -0.001 0.000 0.210 295 L C 2.550 179.441 176.870 0.035 0.000 1.073 295 L CA 2.113 56.978 54.840 0.042 0.000 0.748 295 L CB -1.245 40.867 42.059 0.088 0.000 0.891 295 L HN 0.282 nan 8.230 nan 0.000 0.431 296 G N -0.908 107.959 108.800 0.110 0.000 2.440 296 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 296 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 296 G C 1.738 176.596 174.900 -0.070 0.000 1.154 296 G CA 0.857 45.988 45.100 0.051 0.000 0.767 296 G HN 0.426 nan 8.290 nan 0.000 0.552 297 R N -0.316 120.160 120.500 -0.041 0.000 2.096 297 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 297 R C 2.641 178.866 176.300 -0.126 0.000 1.127 297 R CA 1.041 57.097 56.100 -0.074 0.000 0.968 297 R CB -0.513 29.757 30.300 -0.051 0.000 0.861 297 R HN 0.300 nan 8.270 nan 0.000 0.440 298 V N 1.389 121.217 119.914 -0.144 0.000 2.307 298 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 298 V C 2.244 178.222 176.094 -0.194 0.000 1.045 298 V CA 1.713 63.879 62.300 -0.222 0.000 1.024 298 V CB -0.337 31.355 31.823 -0.220 0.000 0.651 298 V HN 0.269 nan 8.190 nan 0.000 0.449 299 I N -0.121 120.338 120.570 -0.185 0.000 2.208 299 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 299 I C 2.525 178.513 176.117 -0.215 0.000 1.097 299 I CA 1.877 63.041 61.300 -0.226 0.000 1.363 299 I CB -0.690 37.092 38.000 -0.363 0.000 1.051 299 I HN 0.340 nan 8.210 nan 0.000 0.413 300 T N 0.841 115.273 114.554 -0.203 0.000 2.652 300 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 300 T C 2.086 176.712 174.700 -0.123 0.000 1.039 300 T CA 1.607 63.613 62.100 -0.156 0.000 1.153 300 T CB -0.396 68.397 68.868 -0.125 0.000 0.863 300 T HN 0.492 nan 8.240 nan 0.000 0.428 301 A N 1.011 123.755 122.820 -0.126 0.000 1.940 301 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 301 A C 2.320 179.838 177.584 -0.110 0.000 1.176 301 A CA 1.276 53.243 52.037 -0.116 0.000 0.631 301 A CB -0.871 18.043 19.000 -0.144 0.000 0.814 301 A HN 0.486 nan 8.150 nan 0.000 0.446 302 L N -0.199 120.951 121.223 -0.122 0.000 2.056 302 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 302 L C 2.705 179.529 176.870 -0.076 0.000 1.078 302 L CA 1.490 56.277 54.840 -0.088 0.000 0.749 302 L CB -0.558 41.456 42.059 -0.075 0.000 0.901 302 L HN 0.465 nan 8.230 nan 0.000 0.433 303 V N -3.041 116.818 119.914 -0.092 0.000 2.548 303 V HA -0.158 3.962 4.120 -0.001 0.000 0.249 303 V C 1.726 177.783 176.094 -0.062 0.000 1.055 303 V CA 1.477 63.729 62.300 -0.080 0.000 1.065 303 V CB -0.482 31.283 31.823 -0.096 0.000 0.681 303 V HN 0.415 nan 8.190 nan 0.000 0.462 304 E N -0.420 119.742 120.200 -0.062 0.000 2.474 304 E HA 0.276 4.626 4.350 -0.001 0.000 0.194 304 E C 0.779 177.355 176.600 -0.040 0.000 1.041 304 E CA -0.119 56.252 56.400 -0.048 0.000 0.874 304 E CB 0.087 29.759 29.700 -0.047 0.000 0.914 304 E HN 0.534 nan 8.360 nan 0.000 0.498 305 R N 0.639 121.113 120.500 -0.044 0.000 3.776 305 R HA -0.144 4.195 4.340 -0.001 0.000 0.312 305 R C 0.014 176.295 176.300 -0.031 0.000 1.181 305 R CA 0.798 56.877 56.100 -0.035 0.000 0.836 305 R CB -2.604 27.681 30.300 -0.026 0.000 1.324 305 R HN 0.306 nan 8.270 nan 0.000 0.501 306 T N -2.785 111.746 114.554 -0.039 0.000 2.813 306 T HA 0.314 4.663 4.350 -0.001 0.000 0.297 306 T C -0.759 173.926 174.700 -0.026 0.000 1.036 306 T CA -1.318 60.765 62.100 -0.029 0.000 1.044 306 T CB 1.022 69.871 68.868 -0.031 0.000 0.993 306 T HN -0.187 nan 8.240 nan 0.000 0.535 307 P HA -0.089 nan 4.420 nan 0.000 0.205 307 P C 0.517 177.835 177.300 0.030 0.000 1.193 307 P CA 1.155 64.272 63.100 0.028 0.000 0.929 307 P CB -0.073 31.661 31.700 0.057 0.000 0.772 308 H N -0.035 119.019 119.070 -0.026 0.000 2.741 308 H HA 0.223 4.778 4.556 -0.001 0.000 0.261 308 H C -0.537 174.744 175.328 -0.079 0.000 1.365 308 H CA -0.714 55.318 56.048 -0.026 0.000 1.266 308 H CB -0.078 29.679 29.762 -0.008 0.000 1.485 308 H HN -0.199 nan 8.280 nan 0.000 0.529 309 V N 7.284 127.045 119.914 -0.255 0.000 2.539 309 V HA -0.060 4.059 4.120 -0.001 0.000 0.300 309 V C -1.492 174.363 176.094 -0.398 0.000 1.019 309 V CA -0.550 61.506 62.300 -0.405 0.000 1.160 309 V CB 0.371 31.815 31.823 -0.631 0.000 0.901 309 V HN 0.670 nan 8.190 nan 0.000 0.481 310 P HA 0.101 nan 4.420 nan 0.000 0.228 310 P C 0.424 177.674 177.300 -0.083 0.000 1.748 310 P CA -0.129 62.919 63.100 -0.087 0.000 0.909 310 P CB -0.113 31.552 31.700 -0.057 0.000 1.882 311 Y N 1.010 121.322 120.300 0.020 0.000 2.193 311 Y HA -0.176 4.373 4.550 -0.001 0.000 0.285 311 Y C 2.389 178.303 175.900 0.024 0.000 1.166 311 Y CA 1.436 59.544 58.100 0.013 0.000 1.181 311 Y CB -0.807 37.654 38.460 0.002 0.000 0.976 311 Y HN 0.110 nan 8.280 nan 0.000 0.520 312 R N 0.304 120.920 120.500 0.193 0.000 2.307 312 R HA -0.047 4.292 4.340 -0.001 0.000 0.199 312 R C 1.214 177.564 176.300 0.082 0.000 1.000 312 R CA 0.548 56.726 56.100 0.130 0.000 1.023 312 R CB -0.197 30.176 30.300 0.121 0.000 0.908 312 R HN 0.515 nan 8.270 nan 0.000 0.473 313 E N 0.840 121.081 120.200 0.067 0.000 2.502 313 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 313 E C 0.119 176.738 176.600 0.033 0.000 1.062 313 E CA 0.271 56.695 56.400 0.041 0.000 0.867 313 E CB 0.386 30.101 29.700 0.025 0.000 0.888 313 E HN 0.178 nan 8.360 nan 0.000 0.510 314 S N -1.278 114.445 115.700 0.038 0.000 2.596 314 S HA 0.285 4.755 4.470 -0.001 0.000 0.270 314 S C 0.414 175.027 174.600 0.021 0.000 1.155 314 S CA -0.997 57.217 58.200 0.023 0.000 0.827 314 S CB 1.771 64.976 63.200 0.009 0.000 1.130 314 S HN -0.250 nan 8.310 nan 0.000 0.467 315 K N 0.486 120.889 120.400 0.005 0.000 2.026 315 K HA -0.014 4.305 4.320 -0.001 0.000 0.208 315 K C 1.915 178.509 176.600 -0.010 0.000 1.048 315 K CA 1.396 57.682 56.287 -0.000 0.000 0.929 315 K CB -1.113 31.386 32.500 -0.003 0.000 0.713 315 K HN 0.589 nan 8.250 nan 0.000 0.439 316 L N 1.728 122.920 121.223 -0.051 0.000 2.012 316 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 316 L C 2.197 179.082 176.870 0.025 0.000 1.073 316 L CA 2.474 57.273 54.840 -0.069 0.000 0.748 316 L CB -1.011 40.895 42.059 -0.255 0.000 0.891 316 L HN 0.412 nan 8.230 nan 0.000 0.431 317 T N -3.996 110.590 114.554 0.052 0.000 3.067 317 T HA -0.041 4.308 4.350 -0.001 0.000 0.261 317 T C 1.949 176.745 174.700 0.160 0.000 1.110 317 T CA 0.543 62.729 62.100 0.143 0.000 1.113 317 T CB -0.385 68.577 68.868 0.156 0.000 0.917 317 T HN 0.352 nan 8.240 nan 0.000 0.499 318 R N 0.585 121.140 120.500 0.091 0.000 2.081 318 R HA 0.171 4.510 4.340 -0.001 0.000 0.235 318 R C 2.327 178.624 176.300 -0.005 0.000 1.131 318 R CA 1.388 57.514 56.100 0.042 0.000 0.960 318 R CB -0.530 29.787 30.300 0.028 0.000 0.856 318 R HN 0.395 nan 8.270 nan 0.000 0.436 319 I N 0.513 121.086 120.570 0.005 0.000 2.315 319 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 319 I C 1.676 177.793 176.117 0.001 0.000 1.117 319 I CA 0.936 62.228 61.300 -0.012 0.000 1.404 319 I CB 0.055 38.052 38.000 -0.006 0.000 1.071 319 I HN 0.153 nan 8.210 nan 0.000 0.419 320 L N 0.370 121.632 121.223 0.065 0.000 2.592 320 L HA 0.015 4.355 4.340 -0.001 0.000 0.227 320 L C 2.122 179.034 176.870 0.070 0.000 1.127 320 L CA 0.657 55.569 54.840 0.121 0.000 0.884 320 L CB -0.737 41.526 42.059 0.341 0.000 1.065 320 L HN 0.409 nan 8.230 nan 0.000 0.457 321 Q N 0.747 120.514 119.800 -0.055 0.000 2.082 321 Q HA -0.296 4.043 4.340 -0.001 0.000 0.211 321 Q C 1.469 177.275 176.000 -0.322 0.000 1.002 321 Q CA 2.497 58.072 55.803 -0.381 0.000 0.868 321 Q CB 0.194 28.581 28.738 -0.584 0.000 0.931 321 Q HN 0.339 nan 8.270 nan 0.000 0.414 322 D N -0.562 119.727 120.400 -0.184 0.000 2.158 322 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 322 D C 1.839 178.113 176.300 -0.044 0.000 0.995 322 D CA 1.521 55.454 54.000 -0.113 0.000 0.846 322 D CB -0.172 40.579 40.800 -0.082 0.000 0.941 322 D HN 0.202 nan 8.370 nan 0.000 0.456 323 S N -0.720 114.981 115.700 0.002 0.000 2.522 323 S HA 0.087 4.557 4.470 -0.001 0.000 0.227 323 S C 0.900 175.586 174.600 0.143 0.000 0.986 323 S CA 0.110 58.351 58.200 0.068 0.000 0.929 323 S CB 0.436 63.681 63.200 0.074 0.000 0.769 323 S HN 0.183 nan 8.310 nan 0.000 0.529 324 L N 1.581 122.886 121.223 0.137 0.000 2.384 324 L HA 0.477 4.816 4.340 -0.001 0.000 0.261 324 L C 0.622 177.594 176.870 0.169 0.000 1.024 324 L CA -0.653 54.298 54.840 0.184 0.000 0.899 324 L CB 0.845 43.067 42.059 0.273 0.000 1.243 324 L HN 0.226 nan 8.230 nan 0.000 0.449 325 G N 2.030 110.890 108.800 0.100 0.000 2.359 325 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.298 325 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.298 325 G C 0.247 175.172 174.900 0.041 0.000 1.030 325 G CA 0.288 45.433 45.100 0.075 0.000 1.149 325 G HN 0.889 nan 8.290 nan 0.000 0.512 326 G N -0.922 107.885 108.800 0.011 0.000 3.085 326 G HA2 0.625 4.585 3.960 -0.001 0.000 0.264 326 G HA3 0.625 4.585 3.960 -0.001 0.000 0.264 326 G C 0.627 175.523 174.900 -0.006 0.000 1.206 326 G CA -0.132 44.954 45.100 -0.023 0.000 0.809 326 G HN 0.315 nan 8.290 nan 0.000 0.592 327 R N -0.604 119.891 120.500 -0.009 0.000 2.254 327 R HA 0.219 4.559 4.340 -0.001 0.000 0.195 327 R C 0.557 176.870 176.300 0.021 0.000 0.957 327 R CA 0.308 56.414 56.100 0.011 0.000 1.024 327 R CB 0.123 30.431 30.300 0.014 0.000 0.952 327 R HN 0.374 nan 8.270 nan 0.000 0.484 328 T N 1.549 116.109 114.554 0.009 0.000 2.916 328 T HA 0.035 4.384 4.350 -0.001 0.000 0.303 328 T C 0.082 174.784 174.700 0.003 0.000 1.025 328 T CA -0.075 62.031 62.100 0.010 0.000 1.142 328 T CB 0.836 69.701 68.868 -0.006 0.000 0.947 328 T HN 0.154 nan 8.240 nan 0.000 0.544 329 R N 2.315 122.806 120.500 -0.015 0.000 2.267 329 R HA 0.266 4.606 4.340 -0.001 0.000 0.319 329 R C -0.657 175.639 176.300 -0.007 0.000 1.067 329 R CA -0.097 55.983 56.100 -0.034 0.000 0.936 329 R CB 0.229 30.473 30.300 -0.093 0.000 1.006 329 R HN 0.558 nan 8.270 nan 0.000 0.452 330 T N 2.699 117.270 114.554 0.027 0.000 2.823 330 T HA 0.385 4.734 4.350 -0.001 0.000 0.279 330 T C -0.870 173.884 174.700 0.090 0.000 0.998 330 T CA -0.524 61.623 62.100 0.078 0.000 0.994 330 T CB 1.781 70.752 68.868 0.171 0.000 0.960 330 T HN 0.540 nan 8.240 nan 0.000 0.448 331 S N 1.975 117.740 115.700 0.109 0.000 2.536 331 S HA 0.698 5.168 4.470 -0.001 0.000 0.298 331 S C -0.713 174.012 174.600 0.208 0.000 1.083 331 S CA -0.744 57.528 58.200 0.120 0.000 0.995 331 S CB 1.080 64.322 63.200 0.070 0.000 1.058 331 S HN 0.546 nan 8.310 nan 0.000 0.488 332 I N 2.312 122.992 120.570 0.183 0.000 2.436 332 I HA 0.443 4.613 4.170 -0.001 0.000 0.289 332 I C -1.050 175.151 176.117 0.140 0.000 1.010 332 I CA -0.559 60.865 61.300 0.206 0.000 1.098 332 I CB 1.568 39.653 38.000 0.141 0.000 1.266 332 I HN 0.462 nan 8.210 nan 0.000 0.434 333 I N 5.839 126.496 120.570 0.146 0.000 2.330 333 I HA 0.400 4.569 4.170 -0.001 0.000 0.286 333 I C 0.428 176.598 176.117 0.088 0.000 1.025 333 I CA -0.390 60.969 61.300 0.098 0.000 1.197 333 I CB 1.378 39.428 38.000 0.082 0.000 1.358 333 I HN 0.582 nan 8.210 nan 0.000 0.467 334 A N 4.988 127.820 122.820 0.020 0.000 2.309 334 A HA 0.576 4.896 4.320 -0.001 0.000 0.290 334 A C 0.387 177.962 177.584 -0.015 0.000 1.206 334 A CA -0.322 51.727 52.037 0.020 0.000 0.850 334 A CB 0.125 19.075 19.000 -0.082 0.000 1.118 334 A HN 0.706 nan 8.150 nan 0.000 0.523 335 T N 0.893 115.451 114.554 0.006 0.000 2.824 335 T HA 0.708 5.058 4.350 -0.001 0.000 0.280 335 T C -0.102 174.575 174.700 -0.039 0.000 0.995 335 T CA -0.473 61.618 62.100 -0.016 0.000 1.009 335 T CB 0.679 69.544 68.868 -0.006 0.000 0.955 335 T HN 0.934 nan 8.240 nan 0.000 0.452 336 I N -0.941 119.601 120.570 -0.047 0.000 3.074 336 I HA 0.815 4.985 4.170 -0.001 0.000 0.310 336 I C -0.378 175.697 176.117 -0.069 0.000 1.153 336 I CA -1.212 60.055 61.300 -0.055 0.000 0.993 336 I CB 2.265 40.234 38.000 -0.052 0.000 1.237 336 I HN 0.684 nan 8.210 nan 0.000 0.443 337 S N 2.227 117.884 115.700 -0.072 0.000 2.608 337 S HA 0.609 5.078 4.470 -0.001 0.000 0.291 337 S C -1.870 172.655 174.600 -0.126 0.000 1.146 337 S CA -1.514 56.626 58.200 -0.100 0.000 1.043 337 S CB 1.387 64.550 63.200 -0.062 0.000 1.037 337 S HN 0.682 nan 8.310 nan 0.000 0.520 338 P HA 0.218 nan 4.420 nan 0.000 0.240 338 P C 0.129 177.362 177.300 -0.112 0.000 1.190 338 P CA 0.127 63.055 63.100 -0.286 0.000 0.781 338 P CB -0.118 31.174 31.700 -0.679 0.000 0.931 339 A N 0.475 123.295 122.820 0.001 0.000 2.388 339 A HA 0.302 4.621 4.320 -0.001 0.000 0.257 339 A C 1.878 179.545 177.584 0.139 0.000 1.095 339 A CA 0.116 52.286 52.037 0.221 0.000 0.791 339 A CB 0.253 19.408 19.000 0.258 0.000 1.029 339 A HN 0.086 nan 8.150 nan 0.000 0.489 340 S N 1.687 117.484 115.700 0.163 0.000 2.374 340 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 340 S C 1.887 176.526 174.600 0.065 0.000 1.037 340 S CA 2.022 60.284 58.200 0.103 0.000 1.024 340 S CB -0.676 62.580 63.200 0.093 0.000 0.861 340 S HN 1.028 nan 8.310 nan 0.000 0.456 341 L N 2.109 123.367 121.223 0.058 0.000 2.089 341 L HA -0.108 4.231 4.340 -0.001 0.000 0.213 341 L C 1.188 178.077 176.870 0.032 0.000 1.079 341 L CA 2.224 57.085 54.840 0.035 0.000 0.758 341 L CB -0.871 41.206 42.059 0.031 0.000 0.891 341 L HN 0.400 nan 8.230 nan 0.000 0.433 342 N N -1.083 117.639 118.700 0.037 0.000 2.276 342 N HA 0.034 4.774 4.740 -0.001 0.000 0.212 342 N C 1.271 176.797 175.510 0.026 0.000 1.127 342 N CA 0.132 53.195 53.050 0.023 0.000 0.834 342 N CB 0.163 38.658 38.487 0.013 0.000 1.014 342 N HN 0.246 nan 8.380 nan 0.000 0.491 343 L N 1.483 122.728 121.223 0.037 0.000 1.997 343 L HA -0.258 4.081 4.340 -0.001 0.000 0.216 343 L C 2.220 179.115 176.870 0.042 0.000 1.074 343 L CA 1.926 56.793 54.840 0.044 0.000 0.763 343 L CB -0.476 41.612 42.059 0.048 0.000 0.890 343 L HN 0.299 nan 8.230 nan 0.000 0.434 344 E N -1.150 119.072 120.200 0.036 0.000 2.077 344 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 344 E C 1.933 178.554 176.600 0.035 0.000 0.989 344 E CA 1.350 57.773 56.400 0.038 0.000 0.800 344 E CB -0.113 29.606 29.700 0.032 0.000 0.746 344 E HN 0.587 nan 8.360 nan 0.000 0.452 345 E N 0.038 120.251 120.200 0.022 0.000 2.107 345 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 345 E C 2.187 178.795 176.600 0.013 0.000 0.982 345 E CA 1.276 57.683 56.400 0.012 0.000 0.809 345 E CB -0.302 29.391 29.700 -0.011 0.000 0.756 345 E HN 0.297 nan 8.360 nan 0.000 0.459 346 T N 2.116 116.678 114.554 0.013 0.000 2.684 346 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 346 T C 2.117 176.825 174.700 0.013 0.000 1.036 346 T CA 0.875 62.980 62.100 0.008 0.000 1.148 346 T CB -0.219 68.656 68.868 0.012 0.000 0.863 346 T HN 0.095 nan 8.240 nan 0.000 0.436 347 L N 0.714 121.962 121.223 0.042 0.000 2.046 347 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 347 L C 2.889 179.786 176.870 0.046 0.000 1.077 347 L CA 1.169 56.046 54.840 0.061 0.000 0.747 347 L CB -0.640 41.483 42.059 0.107 0.000 0.896 347 L HN 0.292 nan 8.230 nan 0.000 0.432 348 S N -0.818 114.921 115.700 0.064 0.000 2.370 348 S HA -0.203 4.267 4.470 -0.001 0.000 0.226 348 S C 1.991 176.666 174.600 0.126 0.000 1.033 348 S CA 2.093 60.350 58.200 0.096 0.000 1.011 348 S CB -0.192 63.062 63.200 0.090 0.000 0.852 348 S HN 0.416 nan 8.310 nan 0.000 0.457 349 T N 2.663 117.276 114.554 0.098 0.000 2.737 349 T HA 0.047 4.397 4.350 -0.001 0.000 0.265 349 T C 1.734 176.485 174.700 0.085 0.000 1.038 349 T CA 1.495 63.687 62.100 0.153 0.000 1.144 349 T CB -0.387 68.534 68.868 0.088 0.000 0.866 349 T HN 0.333 nan 8.240 nan 0.000 0.434 350 L N 0.764 121.961 121.223 -0.044 0.000 2.046 350 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 350 L C 2.897 179.681 176.870 -0.145 0.000 1.077 350 L CA 1.143 55.875 54.840 -0.180 0.000 0.747 350 L CB -0.518 41.198 42.059 -0.572 0.000 0.896 350 L HN 0.188 nan 8.230 nan 0.000 0.432 351 E N -0.482 119.666 120.200 -0.087 0.000 2.047 351 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 351 E C 2.048 178.731 176.600 0.138 0.000 0.987 351 E CA 1.339 57.783 56.400 0.075 0.000 0.799 351 E CB -0.426 29.349 29.700 0.124 0.000 0.752 351 E HN 0.452 nan 8.360 nan 0.000 0.449 352 Y N 1.477 121.764 120.300 -0.022 0.000 2.128 352 Y HA -0.251 4.298 4.550 -0.001 0.000 0.284 352 Y C 2.307 178.122 175.900 -0.141 0.000 1.154 352 Y CA 1.852 59.883 58.100 -0.115 0.000 1.149 352 Y CB -0.366 37.965 38.460 -0.216 0.000 0.976 352 Y HN 0.020 nan 8.280 nan 0.000 0.505 353 A N -0.998 121.941 122.820 0.199 0.000 1.897 353 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 353 A C 2.268 179.994 177.584 0.237 0.000 1.181 353 A CA 1.426 53.563 52.037 0.167 0.000 0.620 353 A CB -1.241 17.849 19.000 0.150 0.000 0.821 353 A HN 0.691 nan 8.150 nan 0.000 0.443 354 H N 0.369 119.583 119.070 0.240 0.000 2.319 354 H HA -0.130 4.425 4.556 -0.001 0.000 0.297 354 H C 2.252 177.588 175.328 0.013 0.000 1.097 354 H CA 2.036 58.153 56.048 0.114 0.000 1.285 354 H CB -0.028 29.740 29.762 0.009 0.000 1.368 354 H HN 0.463 nan 8.280 nan 0.000 0.495 355 R N 0.040 120.579 120.500 0.065 0.000 2.133 355 R HA -0.140 4.199 4.340 -0.001 0.000 0.247 355 R C 2.435 178.668 176.300 -0.112 0.000 1.151 355 R CA 1.166 57.242 56.100 -0.039 0.000 0.971 355 R CB -0.305 29.931 30.300 -0.106 0.000 0.866 355 R HN 0.279 nan 8.270 nan 0.000 0.447 356 A N 1.186 123.937 122.820 -0.114 0.000 2.119 356 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 356 A C 1.704 179.236 177.584 -0.087 0.000 1.153 356 A CA 0.902 52.870 52.037 -0.116 0.000 0.692 356 A CB -0.131 18.801 19.000 -0.113 0.000 0.799 356 A HN 0.206 nan 8.150 nan 0.000 0.458 357 K N 0.349 120.678 120.400 -0.118 0.000 2.280 357 K HA -0.076 4.244 4.320 -0.001 0.000 0.202 357 K C 0.939 177.475 176.600 -0.107 0.000 1.047 357 K CA 1.088 57.302 56.287 -0.121 0.000 0.942 357 K CB -0.101 32.261 32.500 -0.231 0.000 0.739 357 K HN 0.444 nan 8.250 nan 0.000 0.457 358 N N 0.834 119.467 118.700 -0.111 0.000 2.494 358 N HA -0.024 4.715 4.740 -0.001 0.000 0.182 358 N C 0.409 175.884 175.510 -0.059 0.000 1.076 358 N CA 0.617 53.619 53.050 -0.080 0.000 0.908 358 N CB 0.121 38.564 38.487 -0.073 0.000 0.967 358 N HN 0.189 nan 8.380 nan 0.000 0.449 359 I N 2.052 122.588 120.570 -0.057 0.000 2.471 359 I HA 0.040 4.209 4.170 -0.001 0.000 0.286 359 I C 0.107 176.211 176.117 -0.023 0.000 1.079 359 I CA -0.327 60.950 61.300 -0.038 0.000 1.398 359 I CB 0.491 38.469 38.000 -0.037 0.000 1.403 359 I HN -0.220 nan 8.210 nan 0.000 0.530 360 L N 7.324 128.537 121.223 -0.017 0.000 2.350 360 L HA 0.359 4.698 4.340 -0.001 0.000 0.275 360 L C 0.079 176.949 176.870 0.001 0.000 1.099 360 L CA -0.310 54.523 54.840 -0.011 0.000 0.808 360 L CB 0.262 42.314 42.059 -0.012 0.000 1.149 360 L HN 0.567 nan 8.230 nan 0.000 0.442 361 N N 1.065 119.765 118.700 0.000 0.000 2.457 361 N HA 0.488 5.228 4.740 -0.001 0.000 0.290 361 N C -0.966 174.542 175.510 -0.004 0.000 1.232 361 N CA -0.910 52.143 53.050 0.005 0.000 0.852 361 N CB 1.469 39.963 38.487 0.011 0.000 1.313 361 N HN 0.274 nan 8.380 nan 0.000 0.522 362 K N 0.864 121.264 120.400 0.001 0.000 2.562 362 K HA 0.351 4.671 4.320 -0.001 0.000 0.206 362 K C -2.569 174.041 176.600 0.016 0.000 1.033 362 K CA -1.566 54.724 56.287 0.004 0.000 1.029 362 K CB 0.730 33.235 32.500 0.008 0.000 1.393 362 K HN 0.287 nan 8.250 nan 0.000 0.539 363 P HA -0.115 nan 4.420 nan 0.000 0.260 363 P C 0.115 177.520 177.300 0.174 0.000 1.185 363 P CA 0.470 63.591 63.100 0.036 0.000 0.763 363 P CB 0.453 32.076 31.700 -0.129 0.000 0.776 364 E N 0.000 120.314 120.200 0.190 0.000 2.725 364 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 364 E CA 0.000 56.485 56.400 0.142 0.000 0.976 364 E CB 0.000 29.783 29.700 0.139 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440