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 2q2y_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 TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 0.000 175.500 175.510 -0.017 0.000 1.280 18 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 18 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 19 I N 3.178 123.740 120.570 -0.014 0.000 2.496 19 I HA 0.034 4.205 4.170 0.002 0.000 0.285 19 I C 0.834 176.959 176.117 0.013 0.000 1.080 19 I CA 0.114 61.417 61.300 0.005 0.000 1.404 19 I CB 1.107 39.110 38.000 0.006 0.000 1.403 19 I HN 0.257 nan 8.210 nan 0.000 0.539 20 Q N 6.511 126.329 119.800 0.030 0.000 2.295 20 Q HA 0.336 4.677 4.340 0.002 0.000 0.259 20 Q C -1.583 174.457 176.000 0.067 0.000 0.976 20 Q CA -0.400 55.429 55.803 0.042 0.000 0.923 20 Q CB 1.177 29.938 28.738 0.038 0.000 1.185 20 Q HN 0.494 nan 8.270 nan 0.000 0.410 21 V N 6.262 126.228 119.914 0.087 0.000 2.376 21 V HA 0.368 4.489 4.120 0.002 0.000 0.287 21 V C -0.118 176.033 176.094 0.095 0.000 1.015 21 V CA -0.685 61.676 62.300 0.103 0.000 0.834 21 V CB 1.158 33.069 31.823 0.146 0.000 1.001 21 V HN 0.726 nan 8.190 nan 0.000 0.428 22 V N 4.047 123.983 119.914 0.036 0.000 2.975 22 V HA 0.879 5.000 4.120 0.002 0.000 0.318 22 V C -0.514 175.496 176.094 -0.140 0.000 1.077 22 V CA -0.595 61.701 62.300 -0.007 0.000 1.000 22 V CB 2.201 34.101 31.823 0.129 0.000 1.066 22 V HN 0.434 nan 8.190 nan 0.000 0.452 23 V N 2.952 122.756 119.914 -0.183 0.000 2.735 23 V HA 0.682 4.803 4.120 0.002 0.000 0.310 23 V C -0.253 175.865 176.094 0.040 0.000 1.061 23 V CA -0.707 61.464 62.300 -0.216 0.000 0.913 23 V CB 1.926 33.470 31.823 -0.465 0.000 1.005 23 V HN 1.093 nan 8.190 nan 0.000 0.428 24 R N 3.359 123.903 120.500 0.072 0.000 2.483 24 R HA 0.582 4.923 4.340 0.002 0.000 0.303 24 R C -1.257 175.087 176.300 0.074 0.000 0.987 24 R CA -0.295 55.903 56.100 0.164 0.000 0.881 24 R CB 1.394 31.807 30.300 0.188 0.000 1.177 24 R HN 0.779 nan 8.270 nan 0.000 0.451 25 C N 4.805 124.148 119.300 0.072 0.000 2.365 25 C HA 0.648 5.109 4.460 0.002 0.000 0.351 25 C C 0.022 175.016 174.990 0.007 0.000 1.240 25 C CA -0.571 58.455 59.018 0.014 0.000 2.062 25 C CB 0.444 28.186 27.740 0.004 0.000 2.387 25 C HN 1.012 nan 8.230 nan 0.000 0.537 26 R N 6.000 126.467 120.500 -0.054 0.000 2.787 26 R HA 0.765 5.106 4.340 0.002 0.000 0.271 26 R C -2.621 173.605 176.300 -0.124 0.000 0.993 26 R CA -1.290 54.763 56.100 -0.079 0.000 0.993 26 R CB 0.557 30.788 30.300 -0.115 0.000 1.155 26 R HN 0.463 nan 8.270 nan 0.000 0.486 27 P HA 0.017 nan 4.420 nan 0.000 0.300 27 P C -0.822 176.433 177.300 -0.075 0.000 1.294 27 P CA -0.081 63.029 63.100 0.017 0.000 0.757 27 P CB 0.236 31.976 31.700 0.066 0.000 1.377 28 F N -1.392 118.536 119.950 -0.037 0.000 2.458 28 F HA 0.299 4.827 4.527 0.002 0.000 0.330 28 F C 1.090 176.864 175.800 -0.042 0.000 1.082 28 F CA -0.696 57.282 58.000 -0.036 0.000 0.995 28 F CB -0.087 38.900 39.000 -0.021 0.000 1.170 28 F HN 0.216 nan 8.300 nan 0.000 0.478 29 N N 1.283 120.058 118.700 0.125 0.000 2.444 29 N HA 0.206 4.947 4.740 0.002 0.000 0.255 29 N C 0.815 176.367 175.510 0.070 0.000 1.255 29 N CA -0.645 52.438 53.050 0.054 0.000 0.933 29 N CB 0.615 39.111 38.487 0.015 0.000 1.143 29 N HN 0.662 nan 8.380 nan 0.000 0.453 30 L N 0.029 121.273 121.223 0.035 0.000 2.351 30 L HA -0.116 4.225 4.340 0.002 0.000 0.220 30 L C 1.691 178.577 176.870 0.027 0.000 1.127 30 L CA 1.659 56.515 54.840 0.025 0.000 0.786 30 L CB -0.898 41.169 42.059 0.013 0.000 0.914 30 L HN 0.808 nan 8.230 nan 0.000 0.443 31 A N -1.730 121.111 122.820 0.035 0.000 2.238 31 A HA 0.087 4.408 4.320 0.002 0.000 0.210 31 A C 2.011 179.628 177.584 0.054 0.000 1.179 31 A CA 0.662 52.719 52.037 0.034 0.000 0.827 31 A CB -0.194 18.821 19.000 0.025 0.000 0.856 31 A HN 0.591 nan 8.150 nan 0.000 0.488 32 E N -0.408 119.846 120.200 0.090 0.000 2.330 32 E HA -0.028 4.323 4.350 0.002 0.000 0.200 32 E C 1.716 178.359 176.600 0.072 0.000 0.922 32 E CA 0.370 56.856 56.400 0.142 0.000 0.935 32 E CB 0.121 30.002 29.700 0.301 0.000 0.917 32 E HN 0.700 nan 8.360 nan 0.000 0.491 33 R N 0.770 121.291 120.500 0.035 0.000 2.323 33 R HA 0.138 4.479 4.340 0.002 0.000 0.198 33 R C 1.340 177.614 176.300 -0.042 0.000 0.988 33 R CA 0.467 56.527 56.100 -0.067 0.000 1.041 33 R CB 0.085 30.358 30.300 -0.046 0.000 0.926 33 R HN -0.218 nan 8.270 nan 0.000 0.476 34 K N 0.852 121.247 120.400 -0.009 0.000 2.570 34 K HA 0.272 4.593 4.320 0.002 0.000 0.210 34 K C -0.097 176.500 176.600 -0.005 0.000 1.048 34 K CA 0.213 56.496 56.287 -0.007 0.000 1.167 34 K CB 1.527 34.029 32.500 0.004 0.000 0.892 34 K HN 0.334 nan 8.250 nan 0.000 0.480 35 A N -0.249 122.563 122.820 -0.013 0.000 2.519 35 A HA 0.101 4.422 4.320 0.002 0.000 0.236 35 A C -0.030 177.541 177.584 -0.021 0.000 0.875 35 A CA -0.309 51.725 52.037 -0.005 0.000 1.172 35 A CB 0.204 19.216 19.000 0.020 0.000 1.211 35 A HN 0.025 nan 8.150 nan 0.000 0.454 36 S N 0.305 115.970 115.700 -0.058 0.000 3.272 36 S HA -0.099 4.372 4.470 0.002 0.000 0.355 36 S C 0.556 175.101 174.600 -0.091 0.000 0.875 36 S CA 0.529 58.673 58.200 -0.093 0.000 1.357 36 S CB -1.251 61.910 63.200 -0.063 0.000 1.069 36 S HN 2.003 nan 8.310 nan 0.000 0.561 37 A N 4.268 126.956 122.820 -0.219 0.000 2.354 37 A HA 0.551 4.872 4.320 0.002 0.000 0.269 37 A C 0.260 177.780 177.584 -0.107 0.000 1.109 37 A CA -0.463 51.485 52.037 -0.149 0.000 0.800 37 A CB 0.260 19.138 19.000 -0.203 0.000 1.045 37 A HN 0.839 nan 8.150 nan 0.000 0.489 38 H N 1.395 120.469 119.070 0.006 0.000 2.640 38 H HA 0.465 5.022 4.556 0.002 0.000 0.297 38 H C -0.026 175.446 175.328 0.240 0.000 1.073 38 H CA -0.142 55.948 56.048 0.070 0.000 1.305 38 H CB 0.433 30.226 29.762 0.051 0.000 1.404 38 H HN 0.480 nan 8.280 nan 0.000 0.459 39 S N 3.890 119.753 115.700 0.271 0.000 2.516 39 S HA 0.127 4.598 4.470 0.002 0.000 0.282 39 S C 1.075 175.722 174.600 0.077 0.000 1.286 39 S CA -0.598 57.766 58.200 0.273 0.000 1.066 39 S CB -0.318 63.072 63.200 0.317 0.000 0.884 39 S HN 0.727 nan 8.310 nan 0.000 0.491 40 I N 1.838 122.402 120.570 -0.010 0.000 3.904 40 I HA 0.473 4.644 4.170 0.002 0.000 0.333 40 I C -0.954 175.176 176.117 0.021 0.000 1.361 40 I CA -0.531 60.770 61.300 0.002 0.000 1.116 40 I CB 0.364 38.344 38.000 -0.033 0.000 1.028 40 I HN 0.338 nan 8.210 nan 0.000 0.398 41 V N 1.365 121.294 119.914 0.025 0.000 2.623 41 V HA 0.458 4.579 4.120 0.002 0.000 0.304 41 V C -0.633 175.491 176.094 0.050 0.000 1.054 41 V CA -0.573 61.747 62.300 0.033 0.000 0.882 41 V CB 1.792 33.617 31.823 0.003 0.000 1.002 41 V HN 0.232 nan 8.190 nan 0.000 0.424 42 E N 2.613 122.849 120.200 0.061 0.000 2.199 42 E HA 0.544 4.895 4.350 0.002 0.000 0.269 42 E C -1.438 175.202 176.600 0.067 0.000 0.899 42 E CA -0.614 55.824 56.400 0.064 0.000 0.772 42 E CB 2.421 32.157 29.700 0.060 0.000 1.155 42 E HN 0.608 nan 8.360 nan 0.000 0.408 43 C N 2.310 121.648 119.300 0.064 0.000 2.335 43 C HA 0.197 4.658 4.460 0.002 0.000 0.318 43 C C -0.239 174.784 174.990 0.054 0.000 1.150 43 C CA -0.889 58.167 59.018 0.065 0.000 1.466 43 C CB -0.128 27.648 27.740 0.060 0.000 2.024 43 C HN 0.625 nan 8.230 nan 0.000 0.429 44 D N 4.447 124.878 120.400 0.051 0.000 2.402 44 D HA 0.192 4.833 4.640 0.002 0.000 0.235 44 D C -1.447 174.864 176.300 0.018 0.000 1.226 44 D CA -1.736 52.286 54.000 0.036 0.000 0.918 44 D CB 1.267 42.087 40.800 0.033 0.000 1.043 44 D HN 0.245 nan 8.370 nan 0.000 0.506 45 P HA -0.127 nan 4.420 nan 0.000 0.218 45 P C 1.528 178.812 177.300 -0.028 0.000 1.149 45 P CA 0.542 63.620 63.100 -0.036 0.000 0.817 45 P CB 0.335 32.026 31.700 -0.015 0.000 0.785 46 V N 0.068 119.981 119.914 -0.001 0.000 2.270 46 V HA -0.165 3.956 4.120 0.002 0.000 0.245 46 V C 2.468 178.562 176.094 -0.000 0.000 1.043 46 V CA 1.903 64.204 62.300 0.001 0.000 1.014 46 V CB -1.381 30.448 31.823 0.010 0.000 0.645 46 V HN -0.007 nan 8.190 nan 0.000 0.447 47 R N 0.529 121.033 120.500 0.006 0.000 2.307 47 R HA 0.042 4.383 4.340 0.002 0.000 0.199 47 R C 0.936 177.243 176.300 0.012 0.000 1.000 47 R CA 0.405 56.510 56.100 0.008 0.000 1.023 47 R CB -0.460 29.848 30.300 0.012 0.000 0.908 47 R HN 0.530 nan 8.270 nan 0.000 0.473 48 K N 0.268 120.674 120.400 0.009 0.000 3.071 48 K HA -0.235 4.086 4.320 0.002 0.000 0.265 48 K C -0.816 175.836 176.600 0.086 0.000 1.060 48 K CA 1.175 57.476 56.287 0.023 0.000 0.767 48 K CB -1.168 31.341 32.500 0.014 0.000 1.241 48 K HN 0.460 nan 8.250 nan 0.000 0.486 49 E N -0.030 120.220 120.200 0.085 0.000 2.281 49 E HA 0.595 4.946 4.350 0.002 0.000 0.262 49 E C -1.294 175.403 176.600 0.162 0.000 0.933 49 E CA -0.923 55.548 56.400 0.118 0.000 0.809 49 E CB 2.535 32.270 29.700 0.058 0.000 1.242 49 E HN 0.058 nan 8.360 nan 0.000 0.418 50 V N 1.005 121.051 119.914 0.219 0.000 2.567 50 V HA 0.464 4.585 4.120 0.002 0.000 0.298 50 V C -1.453 174.764 176.094 0.205 0.000 1.047 50 V CA -0.258 62.170 62.300 0.215 0.000 0.880 50 V CB 1.680 33.659 31.823 0.261 0.000 1.009 50 V HN 0.576 nan 8.190 nan 0.000 0.429 51 S N 5.017 120.792 115.700 0.125 0.000 2.525 51 S HA 0.827 5.298 4.470 0.002 0.000 0.290 51 S C -0.548 174.110 174.600 0.097 0.000 1.152 51 S CA -0.541 57.712 58.200 0.088 0.000 1.072 51 S CB 1.739 64.967 63.200 0.045 0.000 1.027 51 S HN 0.833 nan 8.310 nan 0.000 0.500 52 V N 3.370 123.341 119.914 0.095 0.000 2.483 52 V HA 0.430 4.551 4.120 0.002 0.000 0.297 52 V C 0.061 176.190 176.094 0.059 0.000 1.027 52 V CA -0.820 61.534 62.300 0.090 0.000 0.855 52 V CB 1.653 33.559 31.823 0.139 0.000 0.995 52 V HN 0.772 nan 8.190 nan 0.000 0.424 53 R N 2.243 122.773 120.500 0.049 0.000 2.296 53 R HA 0.237 4.578 4.340 0.002 0.000 0.323 53 R C 1.297 177.623 176.300 0.044 0.000 1.067 53 R CA 0.559 56.685 56.100 0.044 0.000 0.946 53 R CB 1.050 31.382 30.300 0.054 0.000 0.991 53 R HN 0.985 nan 8.270 nan 0.000 0.448 54 T N 0.253 114.830 114.554 0.037 0.000 2.976 54 T HA 0.221 4.572 4.350 0.002 0.000 0.257 54 T C 0.897 175.618 174.700 0.036 0.000 1.051 54 T CA 0.508 62.630 62.100 0.037 0.000 1.141 54 T CB 0.453 69.339 68.868 0.030 0.000 0.881 54 T HN 0.558 nan 8.240 nan 0.000 0.461 55 G N -1.054 107.766 108.800 0.033 0.000 2.721 55 G HA2 0.573 4.534 3.960 0.002 0.000 0.296 55 G HA3 0.573 4.534 3.960 0.002 0.000 0.296 55 G C -0.016 174.903 174.900 0.032 0.000 1.383 55 G CA -0.189 44.930 45.100 0.033 0.000 0.788 55 G HN 1.011 nan 8.290 nan 0.000 0.500 56 G N -1.740 107.077 108.800 0.028 0.000 2.916 56 G HA2 0.235 4.196 3.960 0.002 0.000 0.533 56 G HA3 0.235 4.196 3.960 0.002 0.000 0.533 56 G C 0.063 174.983 174.900 0.033 0.000 1.516 56 G CA 0.227 45.342 45.100 0.025 0.000 0.944 56 G HN 1.586 nan 8.290 nan 0.000 0.555 57 L N -0.777 120.462 121.223 0.026 0.000 2.744 57 L HA 0.821 5.162 4.340 0.002 0.000 0.218 57 L C 2.371 179.262 176.870 0.034 0.000 1.190 57 L CA 0.627 55.485 54.840 0.031 0.000 0.869 57 L CB -0.698 41.371 42.059 0.017 0.000 1.652 57 L HN 1.327 nan 8.230 nan 0.000 0.519 58 A N -1.143 121.698 122.820 0.035 0.000 1.898 58 A HA -0.166 4.155 4.320 0.002 0.000 0.216 58 A C 1.887 179.485 177.584 0.023 0.000 1.181 58 A CA 1.495 53.552 52.037 0.034 0.000 0.620 58 A CB -0.904 18.118 19.000 0.036 0.000 0.819 58 A HN 0.920 nan 8.150 nan 0.000 0.442 59 D N -0.477 119.933 120.400 0.017 0.000 2.133 59 D HA -0.135 4.506 4.640 0.002 0.000 0.192 59 D C 0.833 177.139 176.300 0.010 0.000 1.001 59 D CA 1.467 55.473 54.000 0.011 0.000 0.844 59 D CB 0.081 40.886 40.800 0.007 0.000 0.944 59 D HN 0.524 nan 8.370 nan 0.000 0.447 60 K N -0.494 119.913 120.400 0.012 0.000 2.588 60 K HA 0.297 4.618 4.320 0.002 0.000 0.250 60 K C -1.643 174.964 176.600 0.013 0.000 0.972 60 K CA -0.489 55.804 56.287 0.010 0.000 0.821 60 K CB 1.549 34.052 32.500 0.006 0.000 1.249 60 K HN 0.019 nan 8.250 nan 0.000 0.442 61 S N 0.926 116.633 115.700 0.012 0.000 2.596 61 S HA 0.588 5.059 4.470 0.002 0.000 0.270 61 S C -1.022 173.582 174.600 0.007 0.000 1.155 61 S CA -0.957 57.252 58.200 0.014 0.000 0.827 61 S CB 1.442 64.657 63.200 0.024 0.000 1.130 61 S HN 0.507 nan 8.310 nan 0.000 0.467 62 S N 0.944 116.648 115.700 0.007 0.000 2.525 62 S HA 0.837 5.308 4.470 0.002 0.000 0.290 62 S C -0.355 174.245 174.600 -0.001 0.000 1.152 62 S CA -1.006 57.193 58.200 -0.002 0.000 1.072 62 S CB 0.853 64.052 63.200 -0.002 0.000 1.027 62 S HN 0.835 nan 8.310 nan 0.000 0.500 63 R N 0.546 121.035 120.500 -0.017 0.000 2.817 63 R HA 0.565 4.906 4.340 0.002 0.000 0.268 63 R C -1.242 175.023 176.300 -0.059 0.000 1.027 63 R CA -1.084 55.005 56.100 -0.018 0.000 0.928 63 R CB 1.542 31.834 30.300 -0.012 0.000 1.228 63 R HN 0.479 nan 8.270 nan 0.000 0.469 64 K N 1.441 121.800 120.400 -0.069 0.000 2.502 64 K HA 0.355 4.676 4.320 0.002 0.000 0.254 64 K C -1.176 175.254 176.600 -0.284 0.000 0.947 64 K CA -0.454 55.705 56.287 -0.213 0.000 0.834 64 K CB 2.426 34.838 32.500 -0.146 0.000 1.112 64 K HN 0.530 nan 8.250 nan 0.000 0.427 65 T N 3.043 117.359 114.554 -0.398 0.000 2.779 65 T HA 0.486 4.837 4.350 0.002 0.000 0.280 65 T C -0.851 173.578 174.700 -0.450 0.000 0.987 65 T CA -0.461 61.476 62.100 -0.271 0.000 0.966 65 T CB 0.330 69.120 68.868 -0.130 0.000 0.933 65 T HN 0.250 nan 8.240 nan 0.000 0.442 66 Y N 0.677 120.925 120.300 -0.085 0.000 2.485 66 Y HA 0.568 5.119 4.550 0.002 0.000 0.345 66 Y C 0.772 176.508 175.900 -0.273 0.000 0.998 66 Y CA -0.978 56.968 58.100 -0.257 0.000 1.059 66 Y CB 2.000 40.331 38.460 -0.214 0.000 1.234 66 Y HN 0.445 nan 8.280 nan 0.000 0.461 67 T N 3.597 117.993 114.554 -0.263 0.000 2.823 67 T HA 0.641 4.992 4.350 0.002 0.000 0.279 67 T C -1.058 173.334 174.700 -0.514 0.000 0.998 67 T CA -0.516 61.453 62.100 -0.219 0.000 0.994 67 T CB 0.408 69.221 68.868 -0.091 0.000 0.960 67 T HN 0.341 nan 8.240 nan 0.000 0.448 68 F N 0.125 120.124 119.950 0.082 0.000 2.679 68 F HA 0.391 4.919 4.527 0.002 0.000 0.341 68 F C 1.475 177.271 175.800 -0.007 0.000 1.095 68 F CA -1.056 56.969 58.000 0.043 0.000 1.004 68 F CB 1.097 40.115 39.000 0.031 0.000 1.388 68 F HN 0.470 nan 8.300 nan 0.000 0.505 69 D N 0.469 120.984 120.400 0.192 0.000 2.310 69 D HA 0.005 4.646 4.640 0.002 0.000 0.212 69 D C 0.120 176.433 176.300 0.023 0.000 0.965 69 D CA 1.661 55.706 54.000 0.075 0.000 0.879 69 D CB 0.291 41.127 40.800 0.060 0.000 0.921 69 D HN 0.269 nan 8.370 nan 0.000 0.510 70 M N -0.613 118.993 119.600 0.009 0.000 2.694 70 M HA 0.180 4.661 4.480 0.002 0.000 0.276 70 M C -1.500 174.642 176.300 -0.264 0.000 1.167 70 M CA -0.784 54.402 55.300 -0.190 0.000 0.849 70 M CB 3.416 35.813 32.600 -0.338 0.000 1.705 70 M HN -0.256 nan 8.290 nan 0.000 0.504 71 V N -0.718 118.931 119.914 -0.441 0.000 2.851 71 V HA 0.796 4.917 4.120 0.002 0.000 0.307 71 V C -2.193 173.606 176.094 -0.492 0.000 1.129 71 V CA -0.531 61.561 62.300 -0.347 0.000 0.932 71 V CB 2.225 34.016 31.823 -0.053 0.000 1.024 71 V HN 0.703 nan 8.190 nan 0.000 0.426 72 F N 3.475 123.441 119.950 0.027 0.000 2.477 72 F HA 0.903 5.431 4.527 0.002 0.000 0.335 72 F C 0.950 176.767 175.800 0.028 0.000 1.130 72 F CA -0.004 58.014 58.000 0.031 0.000 0.948 72 F CB 2.197 41.215 39.000 0.030 0.000 1.154 72 F HN 0.932 nan 8.300 nan 0.000 0.439 73 G N 0.718 109.634 108.800 0.194 0.000 2.531 73 G HA2 0.504 4.465 3.960 0.002 0.000 0.313 73 G HA3 0.504 4.465 3.960 0.002 0.000 0.313 73 G C 0.834 175.807 174.900 0.121 0.000 1.238 73 G CA -0.332 44.843 45.100 0.125 0.000 0.994 73 G HN 0.832 nan 8.290 nan 0.000 0.493 74 A N -0.006 122.865 122.820 0.085 0.000 1.954 74 A HA -0.222 4.099 4.320 0.002 0.000 0.222 74 A C 2.692 180.324 177.584 0.080 0.000 1.199 74 A CA 3.377 55.455 52.037 0.070 0.000 0.657 74 A CB -1.191 17.852 19.000 0.072 0.000 0.823 74 A HN 1.250 nan 8.150 nan 0.000 0.463 75 S N 0.124 115.876 115.700 0.088 0.000 2.372 75 S HA -0.169 4.302 4.470 0.002 0.000 0.227 75 S C 1.314 175.970 174.600 0.092 0.000 1.044 75 S CA 1.356 59.607 58.200 0.085 0.000 1.050 75 S CB -2.009 61.242 63.200 0.085 0.000 0.901 75 S HN 1.039 nan 8.310 nan 0.000 0.447 76 T N 1.346 115.972 114.554 0.120 0.000 2.946 76 T HA 0.325 4.676 4.350 0.002 0.000 0.311 76 T C -0.138 174.597 174.700 0.059 0.000 1.063 76 T CA -0.409 61.757 62.100 0.110 0.000 1.139 76 T CB 0.265 69.240 68.868 0.179 0.000 0.994 76 T HN -0.023 nan 8.240 nan 0.000 0.547 77 K N 1.821 122.237 120.400 0.026 0.000 2.139 77 K HA 0.341 4.662 4.320 0.002 0.000 0.243 77 K C 1.624 178.195 176.600 -0.047 0.000 0.983 77 K CA -1.127 55.168 56.287 0.013 0.000 0.890 77 K CB 1.091 33.597 32.500 0.011 0.000 1.090 77 K HN 0.576 nan 8.250 nan 0.000 0.445 78 Q N 0.551 120.314 119.800 -0.063 0.000 2.077 78 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 78 Q C 1.834 177.782 176.000 -0.087 0.000 0.989 78 Q CA 1.469 57.195 55.803 -0.129 0.000 0.853 78 Q CB -0.399 28.226 28.738 -0.190 0.000 0.907 78 Q HN 0.552 nan 8.270 nan 0.000 0.418 79 I N 1.801 122.333 120.570 -0.064 0.000 2.315 79 I HA -0.273 3.898 4.170 0.002 0.000 0.251 79 I C 1.294 177.431 176.117 0.033 0.000 1.125 79 I CA 1.551 62.845 61.300 -0.011 0.000 1.392 79 I CB -0.134 37.849 38.000 -0.029 0.000 1.065 79 I HN 0.078 nan 8.210 nan 0.000 0.424 80 D N -0.402 119.988 120.400 -0.018 0.000 2.149 80 D HA -0.100 4.541 4.640 0.002 0.000 0.201 80 D C 2.413 178.636 176.300 -0.128 0.000 0.972 80 D CA 1.196 55.185 54.000 -0.017 0.000 0.835 80 D CB -0.335 40.469 40.800 0.007 0.000 0.966 80 D HN 0.271 nan 8.370 nan 0.000 0.476 81 V N 0.704 120.442 119.914 -0.294 0.000 2.407 81 V HA -0.255 3.866 4.120 0.002 0.000 0.248 81 V C 2.179 178.158 176.094 -0.192 0.000 1.055 81 V CA 1.311 63.313 62.300 -0.496 0.000 1.049 81 V CB -0.543 30.994 31.823 -0.478 0.000 0.662 81 V HN 0.181 nan 8.190 nan 0.000 0.455 82 Y N 1.283 121.484 120.300 -0.165 0.000 2.163 82 Y HA -0.203 4.348 4.550 0.002 0.000 0.288 82 Y C 2.698 178.568 175.900 -0.048 0.000 1.136 82 Y CA 1.771 59.814 58.100 -0.096 0.000 1.147 82 Y CB -0.127 38.280 38.460 -0.088 0.000 0.987 82 Y HN 0.102 nan 8.280 nan 0.000 0.509 83 R N -0.296 120.210 120.500 0.010 0.000 2.073 83 R HA -0.129 4.212 4.340 0.002 0.000 0.234 83 R C 2.446 178.706 176.300 -0.066 0.000 1.134 83 R CA 1.668 57.757 56.100 -0.017 0.000 0.952 83 R CB -0.563 29.781 30.300 0.073 0.000 0.850 83 R HN 0.225 nan 8.270 nan 0.000 0.433 84 S N 0.189 115.886 115.700 -0.004 0.000 2.344 84 S HA -0.112 4.359 4.470 0.002 0.000 0.217 84 S C 2.114 176.722 174.600 0.014 0.000 1.033 84 S CA 1.533 59.775 58.200 0.070 0.000 1.017 84 S CB -0.208 63.156 63.200 0.273 0.000 0.941 84 S HN 0.067 nan 8.310 nan 0.000 0.430 85 V N 1.295 121.194 119.914 -0.026 0.000 2.341 85 V HA -0.029 4.092 4.120 0.002 0.000 0.240 85 V C 2.346 178.342 176.094 -0.164 0.000 1.035 85 V CA 1.105 63.377 62.300 -0.046 0.000 1.033 85 V CB -0.766 31.064 31.823 0.011 0.000 0.678 85 V HN 0.332 nan 8.190 nan 0.000 0.464 86 V N -0.991 118.721 119.914 -0.336 0.000 2.307 86 V HA -0.277 3.844 4.120 0.002 0.000 0.245 86 V C 2.552 178.346 176.094 -0.500 0.000 1.045 86 V CA 1.939 63.950 62.300 -0.481 0.000 1.024 86 V CB -1.043 30.352 31.823 -0.714 0.000 0.651 86 V HN 0.670 nan 8.190 nan 0.000 0.449 87 C N 1.336 120.246 119.300 -0.650 0.000 2.385 87 C HA -0.119 4.342 4.460 0.002 0.000 0.275 87 C C 0.705 175.594 174.990 -0.169 0.000 1.207 87 C CA 2.230 61.035 59.018 -0.355 0.000 1.760 87 C CB -1.616 25.987 27.740 -0.228 0.000 2.051 87 C HN 0.473 nan 8.230 nan 0.000 0.467 88 P HA -0.022 nan 4.420 nan 0.000 0.216 88 P C 1.694 178.948 177.300 -0.076 0.000 1.153 88 P CA 1.449 64.499 63.100 -0.082 0.000 0.844 88 P CB -0.349 31.313 31.700 -0.064 0.000 0.787 89 I N -1.006 119.509 120.570 -0.091 0.000 2.264 89 I HA -0.228 3.943 4.170 0.002 0.000 0.248 89 I C 2.331 178.416 176.117 -0.053 0.000 1.111 89 I CA 1.292 62.550 61.300 -0.069 0.000 1.382 89 I CB -0.694 37.264 38.000 -0.070 0.000 1.060 89 I HN -0.036 nan 8.210 nan 0.000 0.418 90 L N 0.958 122.137 121.223 -0.073 0.000 2.044 90 L HA -0.163 4.178 4.340 0.002 0.000 0.205 90 L C 1.987 178.837 176.870 -0.033 0.000 1.075 90 L CA 1.929 56.742 54.840 -0.044 0.000 0.747 90 L CB -0.732 41.308 42.059 -0.032 0.000 0.903 90 L HN 0.074 nan 8.230 nan 0.000 0.435 91 D N -0.144 120.234 120.400 -0.037 0.000 2.149 91 D HA -0.283 4.358 4.640 0.002 0.000 0.194 91 D C 2.066 178.372 176.300 0.009 0.000 1.001 91 D CA 1.709 55.697 54.000 -0.020 0.000 0.849 91 D CB 0.046 40.833 40.800 -0.021 0.000 0.939 91 D HN 0.607 nan 8.370 nan 0.000 0.449 92 E N 0.005 120.216 120.200 0.018 0.000 2.107 92 E HA -0.103 4.248 4.350 0.002 0.000 0.191 92 E C 2.059 178.754 176.600 0.159 0.000 0.982 92 E CA 0.519 56.970 56.400 0.086 0.000 0.809 92 E CB 0.185 29.886 29.700 0.002 0.000 0.756 92 E HN 0.002 nan 8.360 nan 0.000 0.459 93 V N 1.225 121.181 119.914 0.070 0.000 2.343 93 V HA -0.263 3.858 4.120 0.002 0.000 0.247 93 V C 2.317 178.417 176.094 0.009 0.000 1.051 93 V CA 1.695 64.026 62.300 0.052 0.000 1.036 93 V CB -0.401 31.424 31.823 0.004 0.000 0.654 93 V HN 0.365 nan 8.190 nan 0.000 0.451 94 I N -0.670 119.889 120.570 -0.017 0.000 2.423 94 I HA -0.310 3.861 4.170 0.002 0.000 0.254 94 I C 2.246 178.339 176.117 -0.039 0.000 1.151 94 I CA 1.685 62.953 61.300 -0.053 0.000 1.421 94 I CB -0.266 37.686 38.000 -0.080 0.000 1.079 94 I HN 0.298 nan 8.210 nan 0.000 0.431 95 M N -0.259 119.345 119.600 0.007 0.000 2.618 95 M HA 0.108 4.589 4.480 0.002 0.000 0.240 95 M C 1.196 177.389 176.300 -0.178 0.000 1.123 95 M CA 0.773 56.059 55.300 -0.024 0.000 1.060 95 M CB 0.309 32.968 32.600 0.098 0.000 1.535 95 M HN 0.415 nan 8.290 nan 0.000 0.507 96 G N -0.094 108.610 108.800 -0.160 0.000 2.145 96 G HA2 -0.221 3.740 3.960 0.002 0.000 0.176 96 G HA3 -0.221 3.740 3.960 0.002 0.000 0.176 96 G C -0.569 174.132 174.900 -0.332 0.000 1.013 96 G CA -0.677 44.275 45.100 -0.247 0.000 0.689 96 G HN 0.381 nan 8.290 nan 0.000 0.506 97 Y N 0.206 120.480 120.300 -0.043 0.000 2.534 97 Y HA 0.628 5.179 4.550 0.002 0.000 0.329 97 Y C 0.669 176.544 175.900 -0.043 0.000 1.154 97 Y CA -1.222 56.855 58.100 -0.038 0.000 1.192 97 Y CB 0.982 39.424 38.460 -0.031 0.000 1.275 97 Y HN 0.072 nan 8.280 nan 0.000 0.491 98 N N 0.594 119.388 118.700 0.156 0.000 2.438 98 N HA 0.399 5.140 4.740 0.002 0.000 0.282 98 N C -1.214 174.326 175.510 0.049 0.000 1.037 98 N CA -0.072 53.016 53.050 0.063 0.000 0.942 98 N CB 1.347 39.855 38.487 0.035 0.000 1.136 98 N HN 0.476 nan 8.380 nan 0.000 0.481 99 C N 0.291 119.602 119.300 0.018 0.000 2.771 99 C HA 0.738 5.199 4.460 0.002 0.000 0.333 99 C C 0.221 175.192 174.990 -0.032 0.000 1.267 99 C CA -0.281 58.735 59.018 -0.004 0.000 1.721 99 C CB 2.163 29.897 27.740 -0.009 0.000 2.222 99 C HN 0.628 nan 8.230 nan 0.000 0.485 100 T N 1.581 116.104 114.554 -0.051 0.000 3.041 100 T HA 0.563 4.914 4.350 0.002 0.000 0.321 100 T C -1.388 173.229 174.700 -0.140 0.000 1.184 100 T CA -0.169 61.849 62.100 -0.138 0.000 1.050 100 T CB 0.854 69.607 68.868 -0.191 0.000 1.159 100 T HN 0.473 nan 8.240 nan 0.000 0.469 101 I N 3.012 123.464 120.570 -0.198 0.000 2.499 101 I HA 0.517 4.688 4.170 0.002 0.000 0.288 101 I C -1.129 174.880 176.117 -0.180 0.000 1.048 101 I CA -0.788 60.456 61.300 -0.093 0.000 1.062 101 I CB 1.661 39.639 38.000 -0.035 0.000 1.238 101 I HN 0.500 nan 8.210 nan 0.000 0.426 102 F N 3.858 123.851 119.950 0.073 0.000 2.425 102 F HA 0.706 5.234 4.527 0.002 0.000 0.331 102 F C 0.511 176.371 175.800 0.100 0.000 1.085 102 F CA -0.631 57.428 58.000 0.099 0.000 1.028 102 F CB 1.817 40.894 39.000 0.128 0.000 1.177 102 F HN 0.405 nan 8.300 nan 0.000 0.487 103 A N 2.999 125.989 122.820 0.283 0.000 2.291 103 A HA 0.599 4.920 4.320 0.002 0.000 0.311 103 A C -2.017 175.696 177.584 0.214 0.000 1.224 103 A CA -0.501 51.651 52.037 0.192 0.000 0.821 103 A CB 0.241 19.303 19.000 0.103 0.000 1.172 103 A HN 0.687 nan 8.150 nan 0.000 0.494 104 Y N 2.037 122.374 120.300 0.062 0.000 2.391 104 Y HA 0.658 5.209 4.550 0.002 0.000 0.341 104 Y C 0.180 176.044 175.900 -0.059 0.000 0.965 104 Y CA 0.134 58.232 58.100 -0.003 0.000 1.067 104 Y CB 1.725 40.171 38.460 -0.023 0.000 1.199 104 Y HN 1.280 nan 8.280 nan 0.000 0.450 105 G N 4.363 112.808 108.800 -0.592 0.000 2.315 105 G HA2 0.112 4.073 3.960 0.002 0.000 0.294 105 G HA3 0.112 4.073 3.960 0.002 0.000 0.294 105 G C -1.957 172.715 174.900 -0.379 0.000 1.300 105 G CA -1.178 43.691 45.100 -0.386 0.000 0.843 105 G HN 0.700 nan 8.290 nan 0.000 0.527 106 Q N -0.113 119.549 119.800 -0.230 0.000 2.394 106 Q HA 0.416 4.757 4.340 0.002 0.000 0.248 106 Q C 0.237 176.147 176.000 -0.149 0.000 0.992 106 Q CA -0.004 55.687 55.803 -0.185 0.000 0.888 106 Q CB 0.421 29.084 28.738 -0.126 0.000 1.257 106 Q HN 0.527 nan 8.270 nan 0.000 0.462 107 T N 1.815 116.289 114.554 -0.134 0.000 2.905 107 T HA 0.166 4.517 4.350 0.002 0.000 0.299 107 T C 0.878 175.530 174.700 -0.080 0.000 1.024 107 T CA 1.100 63.139 62.100 -0.102 0.000 1.151 107 T CB 0.112 68.928 68.868 -0.087 0.000 0.987 107 T HN 0.919 nan 8.240 nan 0.000 0.535 108 G N 2.454 111.215 108.800 -0.066 0.000 2.157 108 G HA2 -0.318 3.643 3.960 0.002 0.000 0.248 108 G HA3 -0.318 3.643 3.960 0.002 0.000 0.248 108 G C 0.899 175.758 174.900 -0.070 0.000 0.979 108 G CA 0.729 45.794 45.100 -0.060 0.000 0.650 108 G HN 1.018 nan 8.290 nan 0.000 0.529 109 T N -2.661 111.852 114.554 -0.069 0.000 3.044 109 T HA 0.473 4.824 4.350 0.002 0.000 0.250 109 T C 2.001 176.680 174.700 -0.036 0.000 1.081 109 T CA 1.532 63.590 62.100 -0.069 0.000 1.040 109 T CB 0.623 69.446 68.868 -0.075 0.000 0.962 109 T HN 2.135 nan 8.240 nan 0.000 0.506 110 G N 1.271 110.071 108.800 -0.000 0.000 2.151 110 G HA2 -0.168 3.793 3.960 0.002 0.000 0.140 110 G HA3 -0.168 3.793 3.960 0.002 0.000 0.140 110 G C 0.670 175.634 174.900 0.106 0.000 1.020 110 G CA 0.100 45.252 45.100 0.087 0.000 0.688 110 G HN 0.463 nan 8.290 nan 0.000 0.500 111 K N -0.170 120.257 120.400 0.045 0.000 2.057 111 K HA -0.038 4.283 4.320 0.002 0.000 0.207 111 K C 2.499 179.126 176.600 0.045 0.000 1.049 111 K CA 1.847 58.156 56.287 0.036 0.000 0.931 111 K CB -0.197 32.303 32.500 -0.001 0.000 0.714 111 K HN 0.323 nan 8.250 nan 0.000 0.440 112 T N 1.044 115.629 114.554 0.053 0.000 2.812 112 T HA -0.100 4.251 4.350 0.002 0.000 0.264 112 T C 1.457 176.191 174.700 0.056 0.000 1.042 112 T CA 0.765 62.892 62.100 0.046 0.000 1.140 112 T CB -0.336 68.561 68.868 0.048 0.000 0.870 112 T HN 0.138 nan 8.240 nan 0.000 0.445 113 F N 2.362 122.299 119.950 -0.021 0.000 2.154 113 F HA -0.202 4.326 4.527 0.002 0.000 0.301 113 F C 2.280 178.063 175.800 -0.028 0.000 1.087 113 F CA 1.359 59.346 58.000 -0.023 0.000 1.274 113 F CB -0.834 38.151 39.000 -0.025 0.000 1.009 113 F HN 0.086 nan 8.300 nan 0.000 0.485 114 T N 0.778 115.286 114.554 -0.075 0.000 2.735 114 T HA -0.113 4.238 4.350 0.002 0.000 0.256 114 T C 2.061 176.679 174.700 -0.138 0.000 1.042 114 T CA 1.556 63.577 62.100 -0.130 0.000 1.147 114 T CB -0.162 68.703 68.868 -0.005 0.000 0.865 114 T HN 0.124 nan 8.240 nan 0.000 0.421 115 M N 0.963 120.520 119.600 -0.072 0.000 2.175 115 M HA 0.032 4.513 4.480 0.002 0.000 0.264 115 M C 1.769 178.000 176.300 -0.116 0.000 1.063 115 M CA 1.678 56.935 55.300 -0.072 0.000 1.119 115 M CB -0.818 31.765 32.600 -0.029 0.000 1.377 115 M HN 0.357 nan 8.290 nan 0.000 0.415 116 E N -0.687 119.441 120.200 -0.120 0.000 2.279 116 E HA 0.360 4.711 4.350 0.002 0.000 0.199 116 E C 0.998 177.501 176.600 -0.162 0.000 0.893 116 E CA 0.365 56.689 56.400 -0.127 0.000 0.978 116 E CB 0.489 30.146 29.700 -0.073 0.000 0.964 116 E HN 0.467 nan 8.360 nan 0.000 0.486 117 G N 1.071 109.745 108.800 -0.210 0.000 2.615 117 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 117 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 117 G C -0.521 174.334 174.900 -0.074 0.000 1.339 117 G CA -0.015 44.890 45.100 -0.325 0.000 0.884 117 G HN 0.224 nan 8.290 nan 0.000 0.559 118 E N -0.928 119.255 120.200 -0.029 0.000 2.415 118 E HA 0.717 5.068 4.350 0.002 0.000 0.255 118 E C -0.694 175.948 176.600 0.070 0.000 0.936 118 E CA -1.213 55.233 56.400 0.077 0.000 0.876 118 E CB 0.963 30.764 29.700 0.169 0.000 1.696 118 E HN 0.414 nan 8.360 nan 0.000 0.435 119 R N 0.543 121.102 120.500 0.098 0.000 2.445 119 R HA 0.479 4.821 4.340 0.002 0.000 0.308 119 R C -0.761 175.600 176.300 0.102 0.000 0.961 119 R CA -0.754 55.406 56.100 0.099 0.000 0.862 119 R CB 1.591 31.966 30.300 0.125 0.000 1.144 119 R HN 0.363 nan 8.270 nan 0.000 0.447 120 S N 4.741 120.505 115.700 0.106 0.000 2.549 120 S HA 0.186 4.657 4.470 0.002 0.000 0.283 120 S C -1.803 172.889 174.600 0.153 0.000 1.320 120 S CA -0.702 57.589 58.200 0.152 0.000 1.058 120 S CB 0.435 63.791 63.200 0.261 0.000 0.882 120 S HN 0.370 nan 8.310 nan 0.000 0.498 121 P HA 0.073 nan 4.420 nan 0.000 0.271 121 P C 0.100 177.442 177.300 0.070 0.000 1.238 121 P CA -0.028 63.122 63.100 0.084 0.000 0.794 121 P CB 0.094 31.833 31.700 0.065 0.000 0.959 122 N N -0.161 118.567 118.700 0.047 0.000 2.693 122 N HA -0.231 4.510 4.740 0.002 0.000 0.249 122 N C -0.448 175.072 175.510 0.016 0.000 1.119 122 N CA 1.356 54.421 53.050 0.025 0.000 0.717 122 N CB -1.457 37.035 38.487 0.009 0.000 1.071 122 N HN 0.579 nan 8.380 nan 0.000 0.555 123 E N -2.261 117.963 120.200 0.040 0.000 2.440 123 E HA -0.336 4.015 4.350 0.002 0.000 0.246 123 E C 0.348 176.943 176.600 -0.007 0.000 1.165 123 E CA 0.967 57.387 56.400 0.033 0.000 0.726 123 E CB -1.051 28.661 29.700 0.019 0.000 1.271 123 E HN 0.721 nan 8.360 nan 0.000 0.397 124 E N -1.025 119.162 120.200 -0.023 0.000 2.150 124 E HA -0.116 4.235 4.350 0.002 0.000 0.193 124 E C 0.372 176.773 176.600 -0.332 0.000 0.985 124 E CA 1.206 57.455 56.400 -0.252 0.000 0.814 124 E CB 0.057 29.499 29.700 -0.430 0.000 0.752 124 E HN 0.379 nan 8.360 nan 0.000 0.466 125 Y N -0.460 119.813 120.300 -0.044 0.000 2.698 125 Y HA 0.337 4.888 4.550 0.002 0.000 0.332 125 Y C 0.319 176.157 175.900 -0.102 0.000 1.119 125 Y CA -1.640 56.413 58.100 -0.079 0.000 1.109 125 Y CB 0.584 38.986 38.460 -0.097 0.000 1.308 125 Y HN -0.262 nan 8.280 nan 0.000 0.499 126 T N -1.771 112.807 114.554 0.039 0.000 2.922 126 T HA 0.098 4.449 4.350 0.002 0.000 0.285 126 T C 0.964 175.511 174.700 -0.255 0.000 1.005 126 T CA -0.789 61.235 62.100 -0.126 0.000 1.061 126 T CB 0.782 69.536 68.868 -0.189 0.000 1.007 126 T HN 0.962 nan 8.240 nan 0.000 0.502 127 W N 3.077 124.179 121.300 -0.330 0.000 2.305 127 W HA -0.208 4.453 4.660 0.002 0.000 0.308 127 W C 0.969 177.338 176.519 -0.250 0.000 1.226 127 W CA 1.857 58.997 57.345 -0.342 0.000 1.253 127 W CB -0.727 28.344 29.460 -0.649 0.000 1.146 127 W HN 0.914 nan 8.180 nan 0.000 0.507 128 E N 0.499 119.599 120.200 -1.833 0.000 2.494 128 E HA -0.024 4.327 4.350 0.002 0.000 0.193 128 E C 1.163 177.214 176.600 -0.914 0.000 1.074 128 E CA 0.679 56.018 56.400 -1.769 0.000 0.867 128 E CB -0.163 28.295 29.700 -2.071 0.000 0.924 128 E HN 0.492 nan 8.360 nan 0.000 0.502 129 E N 0.444 120.289 120.200 -0.592 0.000 2.508 129 E HA 0.013 4.364 4.350 0.002 0.000 0.217 129 E C -0.195 176.145 176.600 -0.434 0.000 0.896 129 E CA -0.302 55.870 56.400 -0.380 0.000 1.118 129 E CB 0.456 30.049 29.700 -0.179 0.000 1.133 129 E HN 0.117 nan 8.360 nan 0.000 0.526 130 D N 2.082 122.215 120.400 -0.445 0.000 2.520 130 D HA -0.046 4.595 4.640 0.002 0.000 0.243 130 D C -1.581 174.439 176.300 -0.466 0.000 1.160 130 D CA -1.081 52.592 54.000 -0.545 0.000 0.877 130 D CB 1.186 41.827 40.800 -0.265 0.000 1.150 130 D HN 0.016 nan 8.370 nan 0.000 0.494 131 P HA -0.056 nan 4.420 nan 0.000 0.226 131 P C 1.347 178.526 177.300 -0.202 0.000 1.153 131 P CA 0.621 63.529 63.100 -0.320 0.000 0.777 131 P CB 0.410 31.936 31.700 -0.290 0.000 0.794 132 L N -1.773 119.334 121.223 -0.194 0.000 2.585 132 L HA 0.234 4.575 4.340 0.002 0.000 0.226 132 L C 1.198 177.945 176.870 -0.204 0.000 1.113 132 L CA -0.340 54.432 54.840 -0.113 0.000 0.876 132 L CB -0.426 41.642 42.059 0.014 0.000 1.072 132 L HN -0.147 nan 8.230 nan 0.000 0.468 133 A N 0.454 123.160 122.820 -0.191 0.000 2.520 133 A HA 0.444 4.765 4.320 0.002 0.000 0.235 133 A C 0.658 178.101 177.584 -0.235 0.000 1.065 133 A CA 0.603 52.541 52.037 -0.166 0.000 0.764 133 A CB 0.110 19.033 19.000 -0.128 0.000 1.002 133 A HN 0.270 nan 8.150 nan 0.000 0.502 134 G N -0.388 108.278 108.800 -0.224 0.000 2.795 134 G HA2 0.462 4.423 3.960 0.002 0.000 0.267 134 G HA3 0.462 4.423 3.960 0.002 0.000 0.267 134 G C 0.932 175.750 174.900 -0.136 0.000 1.362 134 G CA -0.408 44.552 45.100 -0.233 0.000 1.048 134 G HN 0.618 nan 8.290 nan 0.000 0.547 135 I N -0.011 120.506 120.570 -0.089 0.000 2.113 135 I HA -0.258 3.913 4.170 0.002 0.000 0.242 135 I C 2.641 178.741 176.117 -0.028 0.000 1.064 135 I CA 1.372 62.678 61.300 0.010 0.000 1.320 135 I CB -0.277 37.730 38.000 0.011 0.000 1.028 135 I HN 0.366 nan 8.210 nan 0.000 0.406 136 I N 0.754 121.239 120.570 -0.142 0.000 2.127 136 I HA -0.199 3.972 4.170 0.002 0.000 0.241 136 I C -0.176 175.846 176.117 -0.158 0.000 1.075 136 I CA 1.647 62.783 61.300 -0.274 0.000 1.334 136 I CB -2.145 35.531 38.000 -0.539 0.000 1.040 136 I HN 0.216 nan 8.210 nan 0.000 0.405 137 P HA -0.134 nan 4.420 nan 0.000 0.215 137 P C 1.558 178.964 177.300 0.176 0.000 1.157 137 P CA 1.555 64.728 63.100 0.121 0.000 0.863 137 P CB -0.226 31.588 31.700 0.189 0.000 0.787 138 R N -0.450 120.030 120.500 -0.032 0.000 2.083 138 R HA -0.082 4.259 4.340 0.002 0.000 0.237 138 R C 2.432 178.642 176.300 -0.150 0.000 1.137 138 R CA 2.196 58.152 56.100 -0.241 0.000 0.951 138 R CB -1.423 28.494 30.300 -0.638 0.000 0.851 138 R HN 0.236 nan 8.270 nan 0.000 0.434 139 T N 1.612 116.174 114.554 0.013 0.000 2.746 139 T HA -0.100 4.251 4.350 0.002 0.000 0.267 139 T C 1.899 176.665 174.700 0.110 0.000 1.039 139 T CA 1.083 63.272 62.100 0.149 0.000 1.142 139 T CB -0.156 68.800 68.868 0.147 0.000 0.866 139 T HN 0.142 nan 8.240 nan 0.000 0.444 140 L N -0.084 121.225 121.223 0.142 0.000 2.141 140 L HA -0.075 4.266 4.340 0.002 0.000 0.209 140 L C 2.589 179.690 176.870 0.385 0.000 1.094 140 L CA 1.393 56.364 54.840 0.218 0.000 0.763 140 L CB -0.499 41.711 42.059 0.252 0.000 0.908 140 L HN 0.343 nan 8.230 nan 0.000 0.437 141 H N -0.306 118.953 119.070 0.314 0.000 2.333 141 H HA -0.103 4.454 4.556 0.002 0.000 0.302 141 H C 2.237 177.673 175.328 0.181 0.000 1.075 141 H CA 1.233 57.483 56.048 0.336 0.000 1.348 141 H CB 0.224 30.081 29.762 0.157 0.000 1.393 141 H HN 0.110 nan 8.280 nan 0.000 0.509 142 Q N 0.194 120.045 119.800 0.085 0.000 2.439 142 Q HA -0.080 4.261 4.340 0.002 0.000 0.211 142 Q C 2.349 178.306 176.000 -0.071 0.000 0.978 142 Q CA 0.794 56.586 55.803 -0.017 0.000 0.897 142 Q CB 0.116 28.904 28.738 0.083 0.000 0.956 142 Q HN 0.637 nan 8.270 nan 0.000 0.483 143 I N -0.584 119.914 120.570 -0.120 0.000 2.162 143 I HA -0.224 3.947 4.170 0.002 0.000 0.238 143 I C 1.735 177.608 176.117 -0.406 0.000 1.076 143 I CA 1.028 62.128 61.300 -0.335 0.000 1.353 143 I CB -0.529 37.183 38.000 -0.480 0.000 1.063 143 I HN 0.066 nan 8.210 nan 0.000 0.408 144 F N 1.302 121.227 119.950 -0.041 0.000 2.250 144 F HA -0.195 4.332 4.527 0.001 0.000 0.301 144 F C 2.582 178.365 175.800 -0.029 0.000 1.077 144 F CA 1.094 59.134 58.000 0.065 0.000 1.348 144 F CB -0.625 38.475 39.000 0.165 0.000 1.040 144 F HN 0.084 nan 8.300 nan 0.000 0.509 145 E N 0.596 120.792 120.200 -0.005 0.000 2.072 145 E HA -0.121 4.231 4.350 0.002 0.000 0.190 145 E C 2.119 178.693 176.600 -0.043 0.000 0.982 145 E CA 1.007 57.370 56.400 -0.061 0.000 0.803 145 E CB -0.251 29.360 29.700 -0.149 0.000 0.755 145 E HN 0.404 nan 8.360 nan 0.000 0.453 146 K N 0.083 120.428 120.400 -0.091 0.000 2.155 146 K HA 0.063 4.384 4.320 0.002 0.000 0.203 146 K C 1.776 178.306 176.600 -0.117 0.000 1.052 146 K CA 0.550 56.780 56.287 -0.096 0.000 0.948 146 K CB 0.134 32.569 32.500 -0.109 0.000 0.728 146 K HN 0.082 nan 8.250 nan 0.000 0.448 147 L N 0.921 122.012 121.223 -0.219 0.000 2.700 147 L HA 0.037 4.378 4.340 0.002 0.000 0.234 147 L C 2.057 179.017 176.870 0.150 0.000 1.156 147 L CA -0.058 54.654 54.840 -0.213 0.000 0.946 147 L CB -0.046 41.458 42.059 -0.926 0.000 1.216 147 L HN 0.198 nan 8.230 nan 0.000 0.493 148 T N 1.281 115.917 114.554 0.138 0.000 2.595 148 T HA -0.208 4.143 4.350 0.002 0.000 0.264 148 T C 1.029 175.826 174.700 0.162 0.000 1.058 148 T CA 2.457 64.676 62.100 0.198 0.000 1.166 148 T CB 0.048 68.992 68.868 0.126 0.000 0.863 148 T HN 0.610 nan 8.240 nan 0.000 0.415 149 D N -0.295 120.166 120.400 0.101 0.000 2.582 149 D HA 0.125 4.766 4.640 0.002 0.000 0.246 149 D C 1.114 177.452 176.300 0.063 0.000 1.334 149 D CA -0.142 53.907 54.000 0.081 0.000 0.805 149 D CB -0.803 40.033 40.800 0.060 0.000 1.087 149 D HN 0.483 nan 8.370 nan 0.000 0.499 150 N N 1.612 120.348 118.700 0.061 0.000 2.453 150 N HA -0.038 4.704 4.740 0.002 0.000 0.183 150 N C 1.634 177.173 175.510 0.048 0.000 1.041 150 N CA 1.492 54.567 53.050 0.041 0.000 0.900 150 N CB -0.266 38.233 38.487 0.020 0.000 0.961 150 N HN 0.376 nan 8.380 nan 0.000 0.443 151 G N -1.756 107.087 108.800 0.071 0.000 2.179 151 G HA2 -0.213 3.748 3.960 0.002 0.000 0.220 151 G HA3 -0.213 3.748 3.960 0.002 0.000 0.220 151 G C -0.109 174.839 174.900 0.080 0.000 0.990 151 G CA 0.261 45.402 45.100 0.067 0.000 0.646 151 G HN 0.488 nan 8.290 nan 0.000 0.517 152 T N 1.041 115.655 114.554 0.100 0.000 2.817 152 T HA 0.508 4.859 4.350 0.002 0.000 0.293 152 T C 0.099 174.927 174.700 0.213 0.000 0.964 152 T CA 0.203 62.374 62.100 0.119 0.000 1.085 152 T CB 1.823 70.740 68.868 0.082 0.000 0.921 152 T HN 0.450 nan 8.240 nan 0.000 0.502 153 E N 2.856 123.161 120.200 0.175 0.000 2.266 153 E HA 0.560 4.911 4.350 0.002 0.000 0.277 153 E C -0.808 175.947 176.600 0.259 0.000 1.018 153 E CA -0.664 55.833 56.400 0.161 0.000 0.840 153 E CB 0.410 30.156 29.700 0.077 0.000 1.082 153 E HN 0.520 nan 8.360 nan 0.000 0.395 154 F N 0.800 120.785 119.950 0.058 0.000 2.711 154 F HA 0.753 5.281 4.527 0.001 0.000 0.313 154 F C -1.318 174.533 175.800 0.085 0.000 1.141 154 F CA -0.791 57.245 58.000 0.060 0.000 0.941 154 F CB 1.156 40.172 39.000 0.026 0.000 1.349 154 F HN 0.389 nan 8.300 nan 0.000 0.464 155 S N 0.761 116.632 115.700 0.285 0.000 2.536 155 S HA 0.812 5.283 4.470 0.002 0.000 0.271 155 S C -1.929 172.838 174.600 0.277 0.000 1.134 155 S CA -0.682 57.626 58.200 0.180 0.000 0.897 155 S CB 1.430 64.683 63.200 0.088 0.000 1.094 155 S HN 0.969 nan 8.310 nan 0.000 0.473 156 V N 2.410 122.460 119.914 0.227 0.000 2.448 156 V HA 0.586 4.707 4.120 0.002 0.000 0.295 156 V C -0.463 175.698 176.094 0.113 0.000 1.025 156 V CA -0.666 61.733 62.300 0.164 0.000 0.859 156 V CB 1.465 33.352 31.823 0.107 0.000 0.988 156 V HN 0.927 nan 8.190 nan 0.000 0.431 157 K N 3.373 123.830 120.400 0.095 0.000 2.358 157 K HA 0.702 5.023 4.320 0.002 0.000 0.260 157 K C -0.451 176.162 176.600 0.022 0.000 0.956 157 K CA -0.594 55.720 56.287 0.046 0.000 0.834 157 K CB 2.316 34.848 32.500 0.054 0.000 1.102 157 K HN 0.653 nan 8.250 nan 0.000 0.431 158 V N -0.807 119.098 119.914 -0.015 0.000 3.234 158 V HA 0.791 4.912 4.120 0.002 0.000 0.317 158 V C -0.178 175.776 176.094 -0.233 0.000 1.081 158 V CA -0.583 61.642 62.300 -0.126 0.000 1.037 158 V CB 1.664 33.423 31.823 -0.106 0.000 1.148 158 V HN 0.777 nan 8.190 nan 0.000 0.453 159 S N 1.229 116.651 115.700 -0.463 0.000 2.579 159 S HA 0.534 5.005 4.470 0.002 0.000 0.290 159 S C -1.989 172.322 174.600 -0.482 0.000 1.123 159 S CA -0.532 57.467 58.200 -0.337 0.000 0.894 159 S CB 1.374 64.469 63.200 -0.176 0.000 1.095 159 S HN 1.685 nan 8.310 nan 0.000 0.450 160 L N 4.610 125.654 121.223 -0.299 0.000 2.427 160 L HA 0.764 5.105 4.340 0.002 0.000 0.264 160 L C -1.442 175.407 176.870 -0.036 0.000 0.989 160 L CA -0.551 54.168 54.840 -0.202 0.000 0.865 160 L CB 1.026 43.005 42.059 -0.134 0.000 1.209 160 L HN 0.810 nan 8.230 nan 0.000 0.430 161 L N 3.778 125.001 121.223 0.001 0.000 2.307 161 L HA 0.693 5.034 4.340 0.002 0.000 0.284 161 L C -0.614 176.332 176.870 0.126 0.000 1.023 161 L CA 0.243 55.120 54.840 0.061 0.000 0.810 161 L CB 1.615 43.693 42.059 0.031 0.000 1.231 161 L HN 0.684 nan 8.230 nan 0.000 0.423 162 E N 4.045 124.367 120.200 0.204 0.000 2.288 162 E HA 0.608 4.959 4.350 0.002 0.000 0.268 162 E C -1.405 175.407 176.600 0.353 0.000 0.885 162 E CA -0.639 55.924 56.400 0.272 0.000 0.767 162 E CB 2.373 32.273 29.700 0.333 0.000 1.220 162 E HN 0.584 nan 8.360 nan 0.000 0.427 163 I N 2.460 123.227 120.570 0.328 0.000 2.436 163 I HA 0.325 4.496 4.170 0.002 0.000 0.289 163 I C -1.352 175.010 176.117 0.408 0.000 1.010 163 I CA -0.697 60.815 61.300 0.353 0.000 1.098 163 I CB 1.194 39.344 38.000 0.250 0.000 1.266 163 I HN 0.461 nan 8.210 nan 0.000 0.434 164 Y N 6.077 126.586 120.300 0.349 0.000 2.315 164 Y HA 0.325 4.876 4.550 0.002 0.000 0.324 164 Y C 0.162 176.216 175.900 0.257 0.000 1.062 164 Y CA -0.849 57.400 58.100 0.247 0.000 1.159 164 Y CB 1.174 39.797 38.460 0.272 0.000 1.145 164 Y HN 0.725 nan 8.280 nan 0.000 0.442 165 N N 4.207 122.817 118.700 -0.150 0.000 2.780 165 N HA -0.188 4.553 4.740 0.002 0.000 0.247 165 N C -0.595 174.946 175.510 0.052 0.000 1.076 165 N CA 1.109 54.106 53.050 -0.087 0.000 0.688 165 N CB -0.353 38.110 38.487 -0.039 0.000 0.957 165 N HN 0.777 nan 8.380 nan 0.000 0.551 166 E N -2.048 118.186 120.200 0.056 0.000 2.660 166 E HA -0.259 4.092 4.350 0.002 0.000 0.260 166 E C -0.637 175.987 176.600 0.040 0.000 1.122 166 E CA 1.588 58.015 56.400 0.044 0.000 0.755 166 E CB -1.314 28.395 29.700 0.015 0.000 1.345 166 E HN 0.772 nan 8.360 nan 0.000 0.421 167 E N -0.413 119.844 120.200 0.095 0.000 2.299 167 E HA 0.666 5.017 4.350 0.002 0.000 0.265 167 E C 0.057 176.591 176.600 -0.111 0.000 0.911 167 E CA -0.869 55.512 56.400 -0.032 0.000 0.789 167 E CB 1.484 31.174 29.700 -0.016 0.000 1.246 167 E HN -0.018 nan 8.360 nan 0.000 0.427 168 L N 1.490 122.496 121.223 -0.362 0.000 2.329 168 L HA 0.611 4.952 4.340 0.002 0.000 0.279 168 L C -0.877 175.599 176.870 -0.657 0.000 1.014 168 L CA -0.721 53.945 54.840 -0.289 0.000 0.814 168 L CB 0.572 42.545 42.059 -0.143 0.000 1.257 168 L HN 0.415 nan 8.230 nan 0.000 0.424 169 F N -0.160 119.845 119.950 0.090 0.000 2.588 169 F HA 0.403 4.931 4.527 0.002 0.000 0.314 169 F C -0.206 175.626 175.800 0.054 0.000 1.069 169 F CA -0.779 57.264 58.000 0.071 0.000 0.931 169 F CB 1.872 40.932 39.000 0.100 0.000 1.260 169 F HN 0.369 nan 8.300 nan 0.000 0.465 170 D N 2.403 122.911 120.400 0.180 0.000 2.441 170 D HA 0.244 4.885 4.640 0.002 0.000 0.231 170 D C 0.117 176.473 176.300 0.094 0.000 1.073 170 D CA -0.164 53.893 54.000 0.095 0.000 0.850 170 D CB 1.192 42.018 40.800 0.044 0.000 1.062 170 D HN 0.358 nan 8.370 nan 0.000 0.524 171 L N 3.833 125.108 121.223 0.086 0.000 2.591 171 L HA 0.135 4.476 4.340 0.002 0.000 0.228 171 L C 1.513 178.397 176.870 0.023 0.000 1.133 171 L CA 0.392 55.270 54.840 0.063 0.000 0.880 171 L CB -0.122 41.995 42.059 0.097 0.000 1.033 171 L HN 0.563 nan 8.230 nan 0.000 0.450 172 L N -1.167 120.057 121.223 0.002 0.000 2.701 172 L HA 0.124 4.465 4.340 0.002 0.000 0.238 172 L C 0.774 177.635 176.870 -0.015 0.000 1.106 172 L CA 0.033 54.861 54.840 -0.020 0.000 0.898 172 L CB 0.305 42.329 42.059 -0.059 0.000 1.188 172 L HN 0.267 nan 8.230 nan 0.000 0.508 173 N N 1.986 120.683 118.700 -0.004 0.000 2.431 173 N HA 0.040 4.781 4.740 0.002 0.000 0.265 173 N C -1.587 173.921 175.510 -0.004 0.000 1.184 173 N CA -1.040 52.009 53.050 -0.002 0.000 0.943 173 N CB 1.333 39.825 38.487 0.008 0.000 1.080 173 N HN -0.061 nan 8.380 nan 0.000 0.477 174 P HA -0.005 nan 4.420 nan 0.000 0.226 174 P C 0.699 177.995 177.300 -0.007 0.000 1.161 174 P CA 0.590 63.684 63.100 -0.010 0.000 0.804 174 P CB 0.358 32.052 31.700 -0.010 0.000 0.829 175 S N 0.808 116.506 115.700 -0.003 0.000 2.363 175 S HA -0.081 4.390 4.470 0.002 0.000 0.218 175 S C 1.407 176.008 174.600 0.001 0.000 1.035 175 S CA 1.385 59.584 58.200 -0.001 0.000 1.043 175 S CB -1.034 62.167 63.200 0.001 0.000 0.986 175 S HN 0.395 nan 8.310 nan 0.000 0.423 176 S N 2.532 118.235 115.700 0.006 0.000 2.624 176 S HA 0.298 4.769 4.470 0.002 0.000 0.263 176 S C -0.401 174.205 174.600 0.010 0.000 1.287 176 S CA -0.782 57.425 58.200 0.011 0.000 0.990 176 S CB 0.516 63.727 63.200 0.019 0.000 0.950 176 S HN 0.489 nan 8.310 nan 0.000 0.561 177 D N -0.197 120.211 120.400 0.013 0.000 2.440 177 D HA 0.180 4.821 4.640 0.002 0.000 0.258 177 D C 1.664 177.981 176.300 0.029 0.000 1.092 177 D CA -0.392 53.610 54.000 0.004 0.000 1.016 177 D CB 1.042 41.838 40.800 -0.007 0.000 1.141 177 D HN 0.644 nan 8.370 nan 0.000 0.552 178 V N -0.824 119.089 119.914 -0.002 0.000 2.667 178 V HA -0.147 3.974 4.120 0.002 0.000 0.252 178 V C 1.852 178.024 176.094 0.132 0.000 1.065 178 V CA 2.094 64.406 62.300 0.019 0.000 1.083 178 V CB -1.264 30.454 31.823 -0.175 0.000 0.692 178 V HN 0.620 nan 8.190 nan 0.000 0.468 179 S N 0.003 115.746 115.700 0.072 0.000 2.595 179 S HA -0.002 4.469 4.470 0.002 0.000 0.235 179 S C 0.691 175.408 174.600 0.196 0.000 0.974 179 S CA 0.483 58.764 58.200 0.135 0.000 0.942 179 S CB -0.860 62.372 63.200 0.053 0.000 0.766 179 S HN 0.835 nan 8.310 nan 0.000 0.536 180 E N 2.193 122.495 120.200 0.171 0.000 2.089 180 E HA 0.253 4.604 4.350 0.002 0.000 0.284 180 E C -0.316 176.307 176.600 0.037 0.000 1.023 180 E CA -0.350 56.106 56.400 0.093 0.000 0.819 180 E CB 0.684 30.418 29.700 0.056 0.000 1.076 180 E HN 0.471 nan 8.360 nan 0.000 0.396 181 R N 3.278 123.724 120.500 -0.091 0.000 2.428 181 R HA 0.465 4.806 4.340 0.002 0.000 0.294 181 R C -0.019 176.164 176.300 -0.196 0.000 1.000 181 R CA -0.650 55.248 56.100 -0.336 0.000 0.960 181 R CB 0.874 30.957 30.300 -0.362 0.000 1.076 181 R HN 0.301 nan 8.270 nan 0.000 0.475 182 L N 1.242 122.336 121.223 -0.215 0.000 2.416 182 L HA 0.407 4.748 4.340 0.002 0.000 0.263 182 L C 0.043 176.830 176.870 -0.139 0.000 1.065 182 L CA -1.116 53.656 54.840 -0.114 0.000 0.798 182 L CB 0.589 42.605 42.059 -0.073 0.000 1.267 182 L HN 0.413 nan 8.230 nan 0.000 0.467 183 Q N 0.628 120.363 119.800 -0.108 0.000 2.309 183 Q HA 0.602 4.943 4.340 0.002 0.000 0.264 183 Q C -1.013 174.775 176.000 -0.354 0.000 1.008 183 Q CA -0.363 55.275 55.803 -0.275 0.000 0.853 183 Q CB 2.807 31.356 28.738 -0.315 0.000 1.314 183 Q HN 0.455 nan 8.270 nan 0.000 0.448 184 M N 2.752 122.051 119.600 -0.502 0.000 2.268 184 M HA 0.553 5.034 4.480 0.002 0.000 0.344 184 M C -1.711 174.238 176.300 -0.586 0.000 1.106 184 M CA -0.444 54.648 55.300 -0.347 0.000 1.010 184 M CB 0.761 33.245 32.600 -0.194 0.000 1.649 184 M HN 0.627 nan 8.290 nan 0.000 0.443 185 F N 0.721 120.665 119.950 -0.010 0.000 2.588 185 F HA 0.409 4.937 4.527 0.002 0.000 0.314 185 F C -0.062 175.735 175.800 -0.006 0.000 1.069 185 F CA -1.090 56.906 58.000 -0.007 0.000 0.931 185 F CB 1.046 40.042 39.000 -0.007 0.000 1.260 185 F HN 0.394 nan 8.300 nan 0.000 0.465 186 D N 0.990 121.500 120.400 0.183 0.000 2.389 186 D HA 0.031 4.672 4.640 0.002 0.000 0.247 186 D C -0.610 175.745 176.300 0.092 0.000 1.128 186 D CA 0.211 54.270 54.000 0.099 0.000 0.884 186 D CB 0.794 41.637 40.800 0.072 0.000 1.194 186 D HN 0.380 nan 8.370 nan 0.000 0.441 187 D N 3.031 123.465 120.400 0.057 0.000 2.352 187 D HA 0.102 4.743 4.640 0.002 0.000 0.245 187 D C -1.630 174.682 176.300 0.020 0.000 1.224 187 D CA -2.095 51.927 54.000 0.037 0.000 0.879 187 D CB 1.317 42.133 40.800 0.026 0.000 1.057 187 D HN -0.032 nan 8.370 nan 0.000 0.491 188 P HA -0.235 nan 4.420 nan 0.000 0.219 188 P C 1.195 178.497 177.300 0.002 0.000 1.158 188 P CA 1.569 64.672 63.100 0.005 0.000 0.895 188 P CB 0.269 31.964 31.700 -0.007 0.000 0.792 189 R N -0.275 120.225 120.500 0.000 0.000 2.109 189 R HA -0.114 4.227 4.340 0.002 0.000 0.227 189 R C 0.633 176.932 176.300 -0.001 0.000 1.132 189 R CA 1.716 57.816 56.100 -0.001 0.000 0.907 189 R CB -1.266 29.033 30.300 -0.002 0.000 0.825 189 R HN 0.394 nan 8.270 nan 0.000 0.432 190 N N 0.897 119.596 118.700 -0.001 0.000 2.518 190 N HA 0.142 4.883 4.740 0.002 0.000 0.254 190 N C -0.300 175.206 175.510 -0.007 0.000 0.979 190 N CA -0.520 52.527 53.050 -0.006 0.000 0.930 190 N CB 1.516 39.998 38.487 -0.009 0.000 1.152 190 N HN -0.147 nan 8.380 nan 0.000 0.505 191 K N 0.991 121.388 120.400 -0.006 0.000 2.442 191 K HA -0.176 4.145 4.320 0.002 0.000 0.200 191 K C 1.307 177.893 176.600 -0.023 0.000 1.045 191 K CA 0.615 56.899 56.287 -0.005 0.000 0.937 191 K CB 0.016 32.517 32.500 0.002 0.000 0.757 191 K HN 0.655 nan 8.250 nan 0.000 0.474 192 R N 0.748 121.224 120.500 -0.040 0.000 2.313 192 R HA 0.012 4.353 4.340 0.002 0.000 0.199 192 R C 0.340 176.600 176.300 -0.067 0.000 0.958 192 R CA 0.340 56.392 56.100 -0.080 0.000 1.047 192 R CB 0.074 30.318 30.300 -0.093 0.000 0.955 192 R HN 0.015 nan 8.270 nan 0.000 0.481 193 G N 0.073 108.853 108.800 -0.033 0.000 2.537 193 G HA2 0.531 4.492 3.960 0.002 0.000 0.323 193 G HA3 0.531 4.492 3.960 0.002 0.000 0.323 193 G C -1.616 173.286 174.900 0.004 0.000 1.207 193 G CA -0.481 44.609 45.100 -0.015 0.000 0.976 193 G HN 0.039 nan 8.290 nan 0.000 0.487 194 V N 0.805 120.728 119.914 0.016 0.000 2.888 194 V HA 0.493 4.614 4.120 0.002 0.000 0.309 194 V C -1.140 174.988 176.094 0.057 0.000 1.114 194 V CA -0.864 61.459 62.300 0.038 0.000 0.940 194 V CB 2.062 33.898 31.823 0.021 0.000 1.021 194 V HN 0.572 nan 8.190 nan 0.000 0.426 195 I N 5.697 126.332 120.570 0.108 0.000 2.412 195 I HA 0.511 4.682 4.170 0.002 0.000 0.296 195 I C -0.237 175.991 176.117 0.185 0.000 0.987 195 I CA -0.447 60.930 61.300 0.130 0.000 1.180 195 I CB 1.634 39.714 38.000 0.133 0.000 1.340 195 I HN 0.429 nan 8.210 nan 0.000 0.455 196 I N 5.723 126.368 120.570 0.125 0.000 2.355 196 I HA 0.255 4.426 4.170 0.002 0.000 0.288 196 I C 0.421 176.616 176.117 0.130 0.000 0.999 196 I CA -0.625 60.738 61.300 0.105 0.000 1.163 196 I CB 1.219 39.240 38.000 0.035 0.000 1.316 196 I HN 0.427 nan 8.210 nan 0.000 0.454 197 K N 5.223 125.753 120.400 0.217 0.000 2.339 197 K HA 0.340 4.661 4.320 0.002 0.000 0.286 197 K C 1.011 177.664 176.600 0.088 0.000 1.050 197 K CA 0.806 57.204 56.287 0.185 0.000 0.956 197 K CB 0.534 33.239 32.500 0.342 0.000 0.990 197 K HN 0.915 nan 8.250 nan 0.000 0.475 198 G N 3.208 112.039 108.800 0.053 0.000 2.175 198 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 198 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 198 G C -0.211 174.698 174.900 0.016 0.000 0.982 198 G CA 0.062 45.179 45.100 0.029 0.000 0.641 198 G HN 0.570 nan 8.290 nan 0.000 0.527 199 L N 2.179 123.411 121.223 0.016 0.000 2.433 199 L HA 0.502 4.843 4.340 0.002 0.000 0.275 199 L C 0.460 177.327 176.870 -0.005 0.000 1.128 199 L CA -0.484 54.358 54.840 0.004 0.000 0.875 199 L CB 0.410 42.469 42.059 0.001 0.000 1.171 199 L HN 0.156 nan 8.230 nan 0.000 0.463 200 E N 4.869 125.063 120.200 -0.011 0.000 2.373 200 E HA 0.132 4.483 4.350 0.002 0.000 0.267 200 E C -0.635 175.944 176.600 -0.035 0.000 1.032 200 E CA 0.174 56.563 56.400 -0.018 0.000 0.889 200 E CB 0.587 30.277 29.700 -0.017 0.000 0.984 200 E HN 0.541 nan 8.360 nan 0.000 0.425 201 E N 2.688 122.869 120.200 -0.031 0.000 2.186 201 E HA 0.282 4.633 4.350 0.002 0.000 0.255 201 E C -0.531 176.048 176.600 -0.036 0.000 0.881 201 E CA -0.643 55.733 56.400 -0.040 0.000 0.752 201 E CB 1.103 30.792 29.700 -0.020 0.000 1.176 201 E HN 0.231 nan 8.360 nan 0.000 0.421 202 I N 2.337 122.879 120.570 -0.047 0.000 2.371 202 I HA 0.039 4.210 4.170 0.002 0.000 0.290 202 I C 0.570 176.657 176.117 -0.050 0.000 1.028 202 I CA 0.152 61.430 61.300 -0.037 0.000 1.345 202 I CB 1.168 39.150 38.000 -0.030 0.000 1.407 202 I HN 0.308 nan 8.210 nan 0.000 0.501 203 T N 5.917 120.416 114.554 -0.091 0.000 2.870 203 T HA 0.287 4.638 4.350 0.002 0.000 0.300 203 T C 0.020 174.557 174.700 -0.273 0.000 0.989 203 T CA -0.376 61.606 62.100 -0.196 0.000 1.139 203 T CB 0.571 69.259 68.868 -0.301 0.000 0.920 203 T HN 0.231 nan 8.240 nan 0.000 0.537 204 V N 5.215 125.061 119.914 -0.114 0.000 2.311 204 V HA 0.173 4.294 4.120 0.002 0.000 0.275 204 V C 1.059 177.189 176.094 0.059 0.000 1.022 204 V CA -0.626 61.702 62.300 0.046 0.000 0.830 204 V CB 0.555 32.563 31.823 0.308 0.000 1.012 204 V HN 0.944 nan 8.190 nan 0.000 0.452 205 H N 3.845 122.967 119.070 0.087 0.000 2.470 205 H HA 0.075 4.631 4.556 0.002 0.000 0.289 205 H C 0.591 175.835 175.328 -0.139 0.000 1.033 205 H CA 1.205 57.261 56.048 0.012 0.000 1.331 205 H CB 0.515 30.263 29.762 -0.024 0.000 1.414 205 H HN 0.822 nan 8.280 nan 0.000 0.545 206 N N -0.716 117.807 118.700 -0.294 0.000 3.179 206 N HA 0.002 4.744 4.740 0.002 0.000 0.250 206 N C 0.112 175.025 175.510 -0.995 0.000 1.507 206 N CA -0.812 51.766 53.050 -0.787 0.000 0.883 206 N CB 0.853 39.158 38.487 -0.303 0.000 1.435 206 N HN -0.082 nan 8.380 nan 0.000 0.532 207 K N -1.324 118.564 120.400 -0.852 0.000 2.555 207 K HA 0.043 4.364 4.320 0.002 0.000 0.193 207 K C -0.567 176.124 176.600 0.153 0.000 1.032 207 K CA 0.923 57.115 56.287 -0.158 0.000 1.004 207 K CB -0.133 32.497 32.500 0.216 0.000 0.804 207 K HN 0.399 nan 8.250 nan 0.000 0.496 208 D N 1.670 122.073 120.400 0.005 0.000 2.366 208 D HA -0.014 4.627 4.640 0.002 0.000 0.205 208 D C 1.030 177.355 176.300 0.042 0.000 1.022 208 D CA 0.594 54.649 54.000 0.093 0.000 0.868 208 D CB 0.403 41.238 40.800 0.059 0.000 0.953 208 D HN 0.434 nan 8.370 nan 0.000 0.514 209 E N 0.362 120.557 120.200 -0.007 0.000 2.318 209 E HA -0.044 4.307 4.350 0.002 0.000 0.193 209 E C 2.132 178.708 176.600 -0.040 0.000 0.998 209 E CA -0.010 56.392 56.400 0.003 0.000 0.859 209 E CB 0.469 30.198 29.700 0.048 0.000 0.812 209 E HN 0.006 nan 8.360 nan 0.000 0.492 210 V N 0.779 120.654 119.914 -0.065 0.000 2.250 210 V HA -0.350 3.771 4.120 0.002 0.000 0.250 210 V C 2.012 177.908 176.094 -0.330 0.000 1.060 210 V CA 2.031 64.243 62.300 -0.147 0.000 1.030 210 V CB -0.490 31.274 31.823 -0.099 0.000 0.643 210 V HN 0.327 nan 8.190 nan 0.000 0.445 211 Y N 0.884 120.751 120.300 -0.721 0.000 2.181 211 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 211 Y C 2.786 178.500 175.900 -0.309 0.000 1.146 211 Y CA 2.515 60.190 58.100 -0.708 0.000 1.164 211 Y CB -0.503 37.388 38.460 -0.948 0.000 0.982 211 Y HN 0.485 nan 8.280 nan 0.000 0.515 212 Q N -0.076 119.621 119.800 -0.171 0.000 2.234 212 Q HA -0.183 4.158 4.340 0.002 0.000 0.206 212 Q C 2.038 177.938 176.000 -0.166 0.000 0.980 212 Q CA 1.953 57.667 55.803 -0.148 0.000 0.869 212 Q CB -0.271 28.441 28.738 -0.044 0.000 0.912 212 Q HN 0.647 nan 8.270 nan 0.000 0.436 213 I N -0.180 120.304 120.570 -0.144 0.000 2.233 213 I HA -0.271 3.900 4.170 0.002 0.000 0.243 213 I C 1.950 178.008 176.117 -0.100 0.000 1.093 213 I CA 0.772 62.023 61.300 -0.082 0.000 1.380 213 I CB -0.151 37.837 38.000 -0.021 0.000 1.067 213 I HN 0.260 nan 8.210 nan 0.000 0.413 214 L N 0.164 121.289 121.223 -0.163 0.000 2.079 214 L HA -0.221 4.120 4.340 0.002 0.000 0.210 214 L C 2.432 179.164 176.870 -0.230 0.000 1.081 214 L CA 1.508 56.250 54.840 -0.162 0.000 0.752 214 L CB -0.826 41.091 42.059 -0.236 0.000 0.896 214 L HN 0.299 nan 8.230 nan 0.000 0.433 215 E N 0.574 120.546 120.200 -0.379 0.000 2.085 215 E HA -0.234 4.117 4.350 0.002 0.000 0.194 215 E C 2.225 178.728 176.600 -0.162 0.000 0.994 215 E CA 1.290 57.498 56.400 -0.319 0.000 0.801 215 E CB 0.021 29.498 29.700 -0.371 0.000 0.743 215 E HN 0.448 nan 8.360 nan 0.000 0.453 216 K N -0.210 120.112 120.400 -0.130 0.000 2.032 216 K HA -0.142 4.180 4.320 0.002 0.000 0.209 216 K C 2.229 178.797 176.600 -0.054 0.000 1.048 216 K CA 1.317 57.558 56.287 -0.076 0.000 0.927 216 K CB -0.332 32.133 32.500 -0.058 0.000 0.712 216 K HN 0.152 nan 8.250 nan 0.000 0.441 217 G N 0.821 109.597 108.800 -0.039 0.000 2.408 217 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 217 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 217 G C 1.610 176.505 174.900 -0.009 0.000 1.150 217 G CA 0.797 45.895 45.100 -0.004 0.000 0.776 217 G HN 0.348 nan 8.290 nan 0.000 0.542 218 A N 1.153 123.953 122.820 -0.034 0.000 1.933 218 A HA 0.252 4.573 4.320 0.002 0.000 0.218 218 A C 2.769 180.330 177.584 -0.038 0.000 1.175 218 A CA 2.207 54.225 52.037 -0.032 0.000 0.628 218 A CB -0.644 18.321 19.000 -0.059 0.000 0.814 218 A HN 0.696 nan 8.150 nan 0.000 0.444 219 A N -0.110 122.680 122.820 -0.051 0.000 1.873 219 A HA -0.107 4.214 4.320 0.002 0.000 0.215 219 A C 2.064 179.611 177.584 -0.062 0.000 1.186 219 A CA 1.567 53.573 52.037 -0.052 0.000 0.616 219 A CB -0.400 18.569 19.000 -0.052 0.000 0.823 219 A HN 0.505 nan 8.150 nan 0.000 0.442 220 K N -0.563 119.802 120.400 -0.059 0.000 2.280 220 K HA -0.093 4.228 4.320 0.002 0.000 0.202 220 K C 2.126 178.650 176.600 -0.127 0.000 1.047 220 K CA 1.118 57.358 56.287 -0.080 0.000 0.942 220 K CB -0.129 32.340 32.500 -0.052 0.000 0.739 220 K HN 0.379 nan 8.250 nan 0.000 0.457 221 R N -0.008 120.440 120.500 -0.087 0.000 2.119 221 R HA -0.017 4.324 4.340 0.002 0.000 0.222 221 R C 2.121 178.335 176.300 -0.144 0.000 1.088 221 R CA 1.094 57.133 56.100 -0.102 0.000 0.984 221 R CB -0.080 30.238 30.300 0.030 0.000 0.884 221 R HN 0.107 nan 8.270 nan 0.000 0.447 222 T N 0.133 114.628 114.554 -0.098 0.000 2.788 222 T HA -0.139 4.212 4.350 0.002 0.000 0.268 222 T C 1.905 176.523 174.700 -0.136 0.000 1.044 222 T CA 1.962 64.007 62.100 -0.091 0.000 1.139 222 T CB -0.204 68.628 68.868 -0.061 0.000 0.867 222 T HN 0.499 nan 8.240 nan 0.000 0.454 223 T N 0.268 114.723 114.554 -0.164 0.000 2.978 223 T HA 0.264 4.615 4.350 0.002 0.000 0.262 223 T C 2.280 176.806 174.700 -0.290 0.000 1.063 223 T CA 0.764 62.755 62.100 -0.182 0.000 1.140 223 T CB -0.393 68.385 68.868 -0.150 0.000 0.886 223 T HN 0.298 nan 8.240 nan 0.000 0.470 224 A N 2.201 124.756 122.820 -0.443 0.000 1.858 224 A HA 0.348 4.669 4.320 0.002 0.000 0.216 224 A C 2.857 180.002 177.584 -0.731 0.000 1.190 224 A CA 1.846 53.401 52.037 -0.803 0.000 0.617 224 A CB -1.518 16.652 19.000 -1.383 0.000 0.827 224 A HN 0.724 nan 8.150 nan 0.000 0.443 225 A N -1.005 121.509 122.820 -0.511 0.000 1.948 225 A HA -0.163 4.158 4.320 0.002 0.000 0.220 225 A C 2.284 179.759 177.584 -0.182 0.000 1.177 225 A CA 2.512 54.416 52.037 -0.222 0.000 0.636 225 A CB -1.389 17.564 19.000 -0.078 0.000 0.815 225 A HN 0.454 nan 8.150 nan 0.000 0.449 226 T N 0.178 114.619 114.554 -0.188 0.000 2.652 226 T HA -0.101 4.250 4.350 0.002 0.000 0.267 226 T C 1.787 176.401 174.700 -0.143 0.000 1.039 226 T CA 1.435 63.453 62.100 -0.136 0.000 1.153 226 T CB -0.217 68.580 68.868 -0.118 0.000 0.863 226 T HN 0.244 nan 8.240 nan 0.000 0.428 227 L N -0.396 120.704 121.223 -0.205 0.000 2.044 227 L HA 0.236 4.577 4.340 0.002 0.000 0.205 227 L C 1.026 177.781 176.870 -0.192 0.000 1.075 227 L CA 1.272 55.998 54.840 -0.188 0.000 0.747 227 L CB -0.755 41.167 42.059 -0.228 0.000 0.903 227 L HN 0.356 nan 8.230 nan 0.000 0.435 228 M N 0.553 119.967 119.600 -0.311 0.000 2.180 228 M HA 0.199 4.680 4.480 0.002 0.000 0.350 228 M C -0.262 175.943 176.300 -0.159 0.000 1.125 228 M CA -0.441 54.652 55.300 -0.345 0.000 1.031 228 M CB 1.131 33.194 32.600 -0.896 0.000 1.623 228 M HN -0.028 nan 8.290 nan 0.000 0.451 229 N N 2.638 121.355 118.700 0.030 0.000 2.412 229 N HA 0.185 4.926 4.740 0.002 0.000 0.258 229 N C 0.419 176.033 175.510 0.175 0.000 1.236 229 N CA 0.633 53.743 53.050 0.099 0.000 0.882 229 N CB 0.392 38.954 38.487 0.126 0.000 1.066 229 N HN 0.894 nan 8.380 nan 0.000 0.465 230 A N 1.319 124.204 122.820 0.108 0.000 2.665 230 A HA -0.298 4.023 4.320 0.002 0.000 0.301 230 A C 1.240 178.924 177.584 0.165 0.000 1.509 230 A CA 1.145 53.246 52.037 0.108 0.000 0.789 230 A CB -2.421 16.625 19.000 0.077 0.000 1.024 230 A HN 0.837 nan 8.150 nan 0.000 0.460 231 Y N 1.373 121.660 120.300 -0.022 0.000 2.114 231 Y HA -0.319 4.232 4.550 0.002 0.000 0.282 231 Y C 2.630 178.531 175.900 0.001 0.000 1.165 231 Y CA 3.210 61.256 58.100 -0.090 0.000 1.148 231 Y CB -0.269 38.011 38.460 -0.299 0.000 0.972 231 Y HN 0.893 nan 8.280 nan 0.000 0.504 232 S N -1.266 114.460 115.700 0.043 0.000 2.423 232 S HA -0.185 4.286 4.470 0.002 0.000 0.231 232 S C 2.000 176.539 174.600 -0.101 0.000 1.014 232 S CA 1.172 59.350 58.200 -0.037 0.000 0.965 232 S CB -0.877 62.347 63.200 0.040 0.000 0.785 232 S HN 0.572 nan 8.310 nan 0.000 0.495 233 S N 0.676 116.332 115.700 -0.073 0.000 2.492 233 S HA 0.274 4.745 4.470 0.002 0.000 0.218 233 S C 1.687 176.203 174.600 -0.140 0.000 1.016 233 S CA -0.392 57.751 58.200 -0.095 0.000 0.916 233 S CB -0.125 63.040 63.200 -0.059 0.000 0.791 233 S HN 0.457 nan 8.310 nan 0.000 0.513 234 R N 1.705 122.137 120.500 -0.114 0.000 2.362 234 R HA 0.311 4.652 4.340 0.002 0.000 0.227 234 R C 0.022 176.172 176.300 -0.249 0.000 0.905 234 R CA 0.413 56.422 56.100 -0.153 0.000 1.067 234 R CB 0.805 31.068 30.300 -0.062 0.000 1.078 234 R HN 0.555 nan 8.270 nan 0.000 0.516 235 S N -0.324 115.200 115.700 -0.295 0.000 2.537 235 S HA 0.391 4.862 4.470 0.002 0.000 0.301 235 S C -0.544 173.846 174.600 -0.351 0.000 1.092 235 S CA -0.972 57.041 58.200 -0.311 0.000 1.048 235 S CB 1.400 64.251 63.200 -0.581 0.000 1.053 235 S HN 0.104 nan 8.310 nan 0.000 0.501 236 H N 1.389 120.443 119.070 -0.027 0.000 2.481 236 H HA 0.615 5.172 4.556 0.002 0.000 0.339 236 H C -0.045 175.309 175.328 0.044 0.000 1.131 236 H CA -0.452 55.608 56.048 0.021 0.000 1.301 236 H CB 1.607 31.407 29.762 0.064 0.000 1.476 236 H HN 0.829 nan 8.280 nan 0.000 0.529 237 S N 1.266 117.070 115.700 0.174 0.000 2.594 237 S HA 0.424 4.895 4.470 0.002 0.000 0.296 237 S C -0.779 173.910 174.600 0.148 0.000 1.124 237 S CA -0.855 57.434 58.200 0.149 0.000 1.011 237 S CB 1.334 64.607 63.200 0.121 0.000 1.016 237 S HN 0.300 nan 8.310 nan 0.000 0.485 238 V N 4.281 124.273 119.914 0.130 0.000 2.313 238 V HA 0.472 4.593 4.120 0.002 0.000 0.278 238 V C -0.860 175.291 176.094 0.096 0.000 1.017 238 V CA -0.577 61.781 62.300 0.096 0.000 0.823 238 V CB 0.271 32.128 31.823 0.057 0.000 1.010 238 V HN 0.886 nan 8.190 nan 0.000 0.443 239 F N 3.830 123.784 119.950 0.007 0.000 2.405 239 F HA 0.638 5.166 4.527 0.002 0.000 0.355 239 F C 0.573 176.370 175.800 -0.006 0.000 1.121 239 F CA 0.186 58.191 58.000 0.008 0.000 1.112 239 F CB 1.252 40.256 39.000 0.007 0.000 1.126 239 F HN 0.459 nan 8.300 nan 0.000 0.481 240 S N 4.753 120.370 115.700 -0.139 0.000 2.513 240 S HA 0.649 5.120 4.470 0.002 0.000 0.299 240 S C -1.107 173.494 174.600 0.002 0.000 1.087 240 S CA -0.804 57.396 58.200 -0.001 0.000 1.012 240 S CB 1.916 65.094 63.200 -0.036 0.000 1.044 240 S HN 0.594 nan 8.310 nan 0.000 0.485 241 V N 2.990 122.961 119.914 0.095 0.000 2.443 241 V HA 0.600 4.721 4.120 0.002 0.000 0.293 241 V C -0.707 175.405 176.094 0.030 0.000 1.021 241 V CA -0.073 62.279 62.300 0.086 0.000 0.848 241 V CB 1.330 33.253 31.823 0.167 0.000 0.998 241 V HN 0.864 nan 8.190 nan 0.000 0.424 242 T N 8.738 123.304 114.554 0.020 0.000 2.767 242 T HA 0.579 4.930 4.350 0.002 0.000 0.288 242 T C -0.082 174.621 174.700 0.005 0.000 0.963 242 T CA -0.046 62.043 62.100 -0.017 0.000 1.019 242 T CB 0.614 69.482 68.868 -0.000 0.000 0.923 242 T HN 0.608 nan 8.240 nan 0.000 0.468 243 I N 3.953 124.481 120.570 -0.070 0.000 2.359 243 I HA 0.277 4.448 4.170 0.002 0.000 0.284 243 I C -0.342 175.732 176.117 -0.071 0.000 1.018 243 I CA -0.832 60.460 61.300 -0.013 0.000 1.173 243 I CB 0.702 38.669 38.000 -0.054 0.000 1.326 243 I HN 0.606 nan 8.210 nan 0.000 0.462 244 H N 6.725 125.829 119.070 0.058 0.000 2.723 244 H HA 0.498 5.055 4.556 0.002 0.000 0.294 244 H C -0.384 174.994 175.328 0.085 0.000 1.079 244 H CA 0.141 56.218 56.048 0.048 0.000 1.411 244 H CB 0.880 30.665 29.762 0.039 0.000 1.439 244 H HN 0.467 nan 8.280 nan 0.000 0.474 245 M N 2.847 122.523 119.600 0.128 0.000 2.393 245 M HA 0.350 4.831 4.480 0.002 0.000 0.316 245 M C -0.466 175.888 176.300 0.090 0.000 1.087 245 M CA -0.562 54.813 55.300 0.124 0.000 0.937 245 M CB 2.202 34.840 32.600 0.063 0.000 1.668 245 M HN 0.379 nan 8.290 nan 0.000 0.438 246 K N 3.217 123.676 120.400 0.098 0.000 2.545 246 K HA 0.445 4.766 4.320 0.002 0.000 0.252 246 K C -1.413 175.223 176.600 0.059 0.000 0.948 246 K CA -0.346 55.981 56.287 0.066 0.000 0.827 246 K CB 1.611 34.147 32.500 0.060 0.000 1.128 246 K HN 0.766 nan 8.250 nan 0.000 0.429 247 E N 1.633 121.858 120.200 0.040 0.000 2.235 247 E HA 0.406 4.757 4.350 0.002 0.000 0.265 247 E C -1.027 175.588 176.600 0.025 0.000 0.940 247 E CA -1.115 55.306 56.400 0.035 0.000 0.819 247 E CB 2.034 31.750 29.700 0.028 0.000 1.206 247 E HN 0.297 nan 8.360 nan 0.000 0.409 248 T N 1.262 115.830 114.554 0.024 0.000 2.840 248 T HA 0.306 4.657 4.350 0.002 0.000 0.287 248 T C 0.011 174.721 174.700 0.016 0.000 0.991 248 T CA -0.931 61.180 62.100 0.018 0.000 0.964 248 T CB 1.229 70.108 68.868 0.019 0.000 0.954 248 T HN 0.646 nan 8.240 nan 0.000 0.438 249 T N 0.645 115.207 114.554 0.012 0.000 2.726 249 T HA 0.322 4.673 4.350 0.002 0.000 0.294 249 T C 1.533 176.239 174.700 0.010 0.000 1.013 249 T CA -0.756 61.350 62.100 0.010 0.000 0.996 249 T CB 0.388 69.260 68.868 0.008 0.000 1.016 249 T HN 0.521 nan 8.240 nan 0.000 0.529 250 I N -0.018 120.557 120.570 0.009 0.000 2.567 250 I HA -0.121 4.051 4.170 0.002 0.000 0.257 250 I C 0.991 177.113 176.117 0.008 0.000 1.184 250 I CA 1.419 62.724 61.300 0.009 0.000 1.451 250 I CB -0.184 37.821 38.000 0.008 0.000 1.089 250 I HN 0.609 nan 8.210 nan 0.000 0.441 251 D N 0.726 121.131 120.400 0.007 0.000 2.319 251 D HA 0.116 4.758 4.640 0.002 0.000 0.230 251 D C 1.563 177.867 176.300 0.006 0.000 1.094 251 D CA 0.864 54.868 54.000 0.006 0.000 0.856 251 D CB 0.171 40.974 40.800 0.005 0.000 0.915 251 D HN 0.505 nan 8.370 nan 0.000 0.517 252 G N 1.326 110.130 108.800 0.008 0.000 2.257 252 G HA2 -0.368 3.593 3.960 0.002 0.000 0.267 252 G HA3 -0.368 3.593 3.960 0.002 0.000 0.267 252 G C 0.472 175.377 174.900 0.008 0.000 0.984 252 G CA 0.592 45.697 45.100 0.008 0.000 0.626 252 G HN 0.484 nan 8.290 nan 0.000 0.540 253 E N 0.961 121.165 120.200 0.007 0.000 2.438 253 E HA 0.343 4.694 4.350 0.002 0.000 0.261 253 E C -0.017 176.588 176.600 0.008 0.000 1.103 253 E CA 0.281 56.684 56.400 0.006 0.000 0.959 253 E CB 0.198 29.900 29.700 0.005 0.000 0.958 253 E HN 0.523 nan 8.360 nan 0.000 0.447 254 E N 2.170 122.374 120.200 0.008 0.000 2.222 254 E HA 0.361 4.712 4.350 0.002 0.000 0.267 254 E C -1.091 175.514 176.600 0.008 0.000 0.884 254 E CA -0.626 55.781 56.400 0.011 0.000 0.764 254 E CB 1.523 31.231 29.700 0.013 0.000 1.169 254 E HN 0.363 nan 8.360 nan 0.000 0.413 255 L N 3.017 124.246 121.223 0.010 0.000 2.342 255 L HA 0.452 4.793 4.340 0.002 0.000 0.276 255 L C -0.451 176.424 176.870 0.008 0.000 0.997 255 L CA -1.192 53.650 54.840 0.003 0.000 0.838 255 L CB 1.228 43.286 42.059 -0.002 0.000 1.224 255 L HN 0.291 nan 8.230 nan 0.000 0.416 256 V N 0.561 120.478 119.914 0.005 0.000 2.370 256 V HA 0.590 4.711 4.120 0.002 0.000 0.279 256 V C -0.213 175.876 176.094 -0.008 0.000 1.029 256 V CA -0.496 61.813 62.300 0.015 0.000 0.870 256 V CB 1.301 33.141 31.823 0.029 0.000 0.984 256 V HN 0.737 nan 8.190 nan 0.000 0.451 257 K N 4.823 125.216 120.400 -0.013 0.000 2.306 257 K HA 0.827 5.148 4.320 0.002 0.000 0.236 257 K C -1.153 175.404 176.600 -0.073 0.000 1.013 257 K CA -0.926 55.326 56.287 -0.058 0.000 0.857 257 K CB 2.505 34.961 32.500 -0.072 0.000 1.214 257 K HN 0.748 nan 8.250 nan 0.000 0.449 258 I N 0.693 121.187 120.570 -0.127 0.000 2.571 258 I HA 0.299 4.470 4.170 0.002 0.000 0.286 258 I C -0.511 175.506 176.117 -0.167 0.000 1.134 258 I CA -0.810 60.368 61.300 -0.204 0.000 1.052 258 I CB 2.196 40.053 38.000 -0.238 0.000 1.237 258 I HN 0.665 nan 8.210 nan 0.000 0.435 259 G N 4.512 113.219 108.800 -0.155 0.000 2.452 259 G HA2 0.662 4.623 3.960 0.002 0.000 0.324 259 G HA3 0.662 4.623 3.960 0.002 0.000 0.324 259 G C -1.390 173.456 174.900 -0.089 0.000 1.214 259 G CA -0.531 44.513 45.100 -0.094 0.000 0.947 259 G HN 0.522 nan 8.290 nan 0.000 0.478 260 K N 1.611 121.981 120.400 -0.049 0.000 2.507 260 K HA 0.508 4.829 4.320 0.002 0.000 0.251 260 K C -1.855 174.738 176.600 -0.011 0.000 0.943 260 K CA -0.801 55.464 56.287 -0.036 0.000 0.794 260 K CB 2.075 34.550 32.500 -0.041 0.000 1.188 260 K HN 0.338 nan 8.250 nan 0.000 0.428 261 L N 4.101 125.326 121.223 0.004 0.000 2.325 261 L HA 0.458 4.799 4.340 0.002 0.000 0.281 261 L C -1.501 175.387 176.870 0.030 0.000 1.004 261 L CA -0.168 54.680 54.840 0.014 0.000 0.823 261 L CB 1.363 43.437 42.059 0.026 0.000 1.236 261 L HN 0.602 nan 8.230 nan 0.000 0.415 262 N N 5.727 124.421 118.700 -0.009 0.000 2.444 262 N HA 0.535 5.276 4.740 0.002 0.000 0.262 262 N C -1.349 174.132 175.510 -0.049 0.000 0.974 262 N CA -0.465 52.572 53.050 -0.021 0.000 0.933 262 N CB 1.224 39.661 38.487 -0.083 0.000 1.137 262 N HN 0.456 nan 8.380 nan 0.000 0.498 263 L N 2.635 123.881 121.223 0.038 0.000 2.287 263 L HA 0.390 4.731 4.340 0.002 0.000 0.280 263 L C -0.612 176.270 176.870 0.019 0.000 1.055 263 L CA -0.885 53.961 54.840 0.009 0.000 0.863 263 L CB 0.724 42.796 42.059 0.021 0.000 1.245 263 L HN 0.261 nan 8.230 nan 0.000 0.432 264 V N 1.336 121.202 119.914 -0.079 0.000 2.353 264 V HA 0.156 4.277 4.120 0.002 0.000 0.264 264 V C -0.053 176.093 176.094 0.087 0.000 1.049 264 V CA -0.369 61.917 62.300 -0.023 0.000 0.896 264 V CB 1.219 32.925 31.823 -0.194 0.000 1.025 264 V HN 0.565 nan 8.190 nan 0.000 0.475 265 D N 5.511 125.976 120.400 0.108 0.000 2.456 265 D HA 0.313 4.954 4.640 0.002 0.000 0.219 265 D C 0.047 176.417 176.300 0.117 0.000 1.126 265 D CA -0.173 53.885 54.000 0.096 0.000 0.890 265 D CB 0.566 41.402 40.800 0.060 0.000 1.025 265 D HN 0.402 nan 8.370 nan 0.000 0.511 266 L N 1.974 123.292 121.223 0.159 0.000 2.452 266 L HA 0.325 4.666 4.340 0.002 0.000 0.267 266 L C 1.257 178.086 176.870 -0.068 0.000 1.188 266 L CA -0.821 54.136 54.840 0.196 0.000 0.821 266 L CB 0.602 42.810 42.059 0.248 0.000 1.102 266 L HN 0.366 nan 8.230 nan 0.000 0.470 267 A N 1.684 124.299 122.820 -0.341 0.000 2.492 267 A HA 0.296 4.617 4.320 0.002 0.000 0.236 267 A C 0.761 178.163 177.584 -0.303 0.000 1.078 267 A CA 0.187 51.925 52.037 -0.498 0.000 0.773 267 A CB -0.144 18.340 19.000 -0.861 0.000 1.023 267 A HN 0.858 nan 8.150 nan 0.000 0.504 268 G N 0.488 109.131 108.800 -0.261 0.000 2.254 268 G HA2 0.308 4.269 3.960 0.002 0.000 0.253 268 G HA3 0.308 4.269 3.960 0.002 0.000 0.253 268 G C 1.150 175.882 174.900 -0.278 0.000 1.246 268 G CA 0.490 45.444 45.100 -0.243 0.000 0.946 268 G HN 1.599 nan 8.290 nan 0.000 0.474 269 S N 1.736 117.189 115.700 -0.411 0.000 2.440 269 S HA -0.137 4.334 4.470 0.002 0.000 0.238 269 S C 1.219 175.681 174.600 -0.229 0.000 1.010 269 S CA 1.095 59.025 58.200 -0.450 0.000 0.972 269 S CB -0.272 62.438 63.200 -0.818 0.000 0.774 269 S HN 0.780 nan 8.310 nan 0.000 0.501 270 E N 3.281 123.373 120.200 -0.179 0.000 2.465 270 E HA 0.100 4.451 4.350 0.002 0.000 0.260 270 E C -0.051 176.501 176.600 -0.079 0.000 0.980 270 E CA 0.192 56.527 56.400 -0.107 0.000 0.927 270 E CB -0.103 29.543 29.700 -0.090 0.000 0.934 270 E HN 0.864 nan 8.360 nan 0.000 0.459 288 I N -1.640 118.907 120.570 -0.038 0.000 3.023 288 I HA 0.651 4.822 4.170 0.002 0.000 0.312 288 I C -0.692 175.402 176.117 -0.038 0.000 1.056 288 I CA -0.767 60.514 61.300 -0.031 0.000 1.033 288 I CB 2.159 40.150 38.000 -0.014 0.000 1.233 288 I HN 0.322 nan 8.210 nan 0.000 0.462 289 N N 2.081 120.771 118.700 -0.016 0.000 2.936 289 N HA 0.133 4.874 4.740 0.002 0.000 0.243 289 N C 0.605 176.138 175.510 0.038 0.000 1.149 289 N CA -0.370 52.688 53.050 0.013 0.000 0.914 289 N CB 0.584 39.092 38.487 0.035 0.000 1.179 289 N HN 0.678 nan 8.380 nan 0.000 0.502 290 Q N 0.348 120.160 119.800 0.019 0.000 2.197 290 Q HA -0.181 4.160 4.340 0.002 0.000 0.211 290 Q C 1.250 177.258 176.000 0.013 0.000 0.993 290 Q CA 1.859 57.671 55.803 0.014 0.000 0.883 290 Q CB -0.161 28.581 28.738 0.006 0.000 0.916 290 Q HN 0.485 nan 8.270 nan 0.000 0.418 291 S N -0.938 114.773 115.700 0.019 0.000 2.362 291 S HA -0.022 4.449 4.470 0.002 0.000 0.221 291 S C 1.531 176.113 174.600 -0.030 0.000 1.032 291 S CA 0.694 58.856 58.200 -0.062 0.000 0.973 291 S CB -0.266 62.803 63.200 -0.219 0.000 0.849 291 S HN 0.357 nan 8.310 nan 0.000 0.465 292 L N 1.897 123.185 121.223 0.109 0.000 1.961 292 L HA -0.016 4.325 4.340 0.002 0.000 0.210 292 L C 1.967 178.896 176.870 0.098 0.000 1.072 292 L CA 1.538 56.474 54.840 0.161 0.000 0.749 292 L CB -1.029 41.130 42.059 0.167 0.000 0.889 292 L HN 0.188 nan 8.230 nan 0.000 0.432 293 L N -0.511 120.753 121.223 0.068 0.000 2.011 293 L HA -0.335 4.006 4.340 0.002 0.000 0.225 293 L C 2.542 179.435 176.870 0.039 0.000 1.084 293 L CA 2.598 57.469 54.840 0.051 0.000 0.791 293 L CB -1.834 40.242 42.059 0.030 0.000 0.898 293 L HN 0.380 nan 8.230 nan 0.000 0.440 294 T N -0.509 114.054 114.554 0.016 0.000 2.674 294 T HA -0.229 4.122 4.350 0.002 0.000 0.265 294 T C 1.914 176.601 174.700 -0.021 0.000 1.039 294 T CA 1.469 63.561 62.100 -0.013 0.000 1.150 294 T CB -0.500 68.355 68.868 -0.022 0.000 0.864 294 T HN 0.262 nan 8.240 nan 0.000 0.427 295 L N 1.364 122.588 121.223 0.002 0.000 2.051 295 L HA -0.096 4.245 4.340 0.002 0.000 0.214 295 L C 2.541 179.419 176.870 0.013 0.000 1.076 295 L CA 2.216 57.055 54.840 -0.002 0.000 0.758 295 L CB -1.032 41.043 42.059 0.026 0.000 0.890 295 L HN 0.321 nan 8.230 nan 0.000 0.433 296 G N -1.094 107.776 108.800 0.116 0.000 2.440 296 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 296 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 296 G C 1.725 176.601 174.900 -0.040 0.000 1.154 296 G CA 0.885 46.064 45.100 0.130 0.000 0.767 296 G HN 0.413 nan 8.290 nan 0.000 0.552 297 R N -0.486 119.989 120.500 -0.042 0.000 2.148 297 R HA 0.082 4.423 4.340 0.002 0.000 0.223 297 R C 2.616 178.821 176.300 -0.157 0.000 1.088 297 R CA 0.637 56.685 56.100 -0.087 0.000 0.985 297 R CB -0.233 30.025 30.300 -0.070 0.000 0.880 297 R HN 0.301 nan 8.270 nan 0.000 0.451 298 V N 0.950 120.753 119.914 -0.184 0.000 2.283 298 V HA -0.209 3.912 4.120 0.002 0.000 0.243 298 V C 2.122 178.066 176.094 -0.250 0.000 1.039 298 V CA 1.659 63.790 62.300 -0.282 0.000 1.016 298 V CB -0.284 31.361 31.823 -0.298 0.000 0.650 298 V HN 0.233 nan 8.190 nan 0.000 0.449 299 I N -0.016 120.417 120.570 -0.228 0.000 2.208 299 I HA -0.281 3.890 4.170 0.002 0.000 0.245 299 I C 2.548 178.527 176.117 -0.230 0.000 1.097 299 I CA 1.962 63.106 61.300 -0.259 0.000 1.363 299 I CB -0.617 37.146 38.000 -0.394 0.000 1.051 299 I HN 0.311 nan 8.210 nan 0.000 0.413 300 T N 0.499 114.927 114.554 -0.209 0.000 2.708 300 T HA -0.169 4.182 4.350 0.002 0.000 0.266 300 T C 2.048 176.667 174.700 -0.135 0.000 1.037 300 T CA 1.500 63.504 62.100 -0.159 0.000 1.146 300 T CB -0.324 68.470 68.868 -0.122 0.000 0.865 300 T HN 0.494 nan 8.240 nan 0.000 0.435 301 A N 1.012 123.741 122.820 -0.153 0.000 1.940 301 A HA -0.032 4.289 4.320 0.002 0.000 0.219 301 A C 2.161 179.666 177.584 -0.132 0.000 1.176 301 A CA 1.188 53.138 52.037 -0.145 0.000 0.631 301 A CB -0.659 18.214 19.000 -0.212 0.000 0.814 301 A HN 0.332 nan 8.150 nan 0.000 0.446 302 L N -0.626 120.507 121.223 -0.150 0.000 2.023 302 L HA -0.073 4.268 4.340 0.002 0.000 0.205 302 L C 2.605 179.421 176.870 -0.091 0.000 1.073 302 L CA 1.409 56.181 54.840 -0.113 0.000 0.745 302 L CB -0.967 41.022 42.059 -0.117 0.000 0.900 302 L HN 0.201 nan 8.230 nan 0.000 0.435 303 V N -0.408 119.440 119.914 -0.109 0.000 2.490 303 V HA -0.220 3.901 4.120 0.002 0.000 0.250 303 V C 1.812 177.863 176.094 -0.072 0.000 1.061 303 V CA 1.343 63.585 62.300 -0.096 0.000 1.064 303 V CB -0.519 31.231 31.823 -0.120 0.000 0.670 303 V HN 0.499 nan 8.190 nan 0.000 0.461 304 E N -0.227 119.931 120.200 -0.070 0.000 2.444 304 E HA 0.122 4.473 4.350 0.002 0.000 0.191 304 E C -0.060 176.515 176.600 -0.041 0.000 1.041 304 E CA -0.353 56.016 56.400 -0.051 0.000 0.883 304 E CB 0.148 29.818 29.700 -0.050 0.000 1.024 304 E HN 0.376 nan 8.360 nan 0.000 0.470 305 R N 1.009 121.482 120.500 -0.044 0.000 3.184 305 R HA -0.131 4.210 4.340 0.002 0.000 0.242 305 R C -0.477 175.810 176.300 -0.022 0.000 0.907 305 R CA 0.672 56.753 56.100 -0.031 0.000 0.618 305 R CB -2.888 27.399 30.300 -0.022 0.000 1.016 305 R HN 0.095 nan 8.270 nan 0.000 0.469 306 T N 1.389 115.924 114.554 -0.031 0.000 2.910 306 T HA 0.277 4.628 4.350 0.002 0.000 0.293 306 T C -0.976 173.727 174.700 0.004 0.000 1.015 306 T CA -1.141 60.951 62.100 -0.013 0.000 1.094 306 T CB 1.338 70.193 68.868 -0.021 0.000 0.968 306 T HN 0.092 nan 8.240 nan 0.000 0.521 307 P HA 0.053 nan 4.420 nan 0.000 0.241 307 P C -0.159 177.210 177.300 0.115 0.000 1.191 307 P CA 0.626 63.761 63.100 0.058 0.000 0.771 307 P CB 0.083 31.813 31.700 0.051 0.000 0.929 308 H N -0.152 118.906 119.070 -0.020 0.000 2.658 308 H HA 0.447 5.005 4.556 0.002 0.000 0.337 308 H C -1.323 173.958 175.328 -0.079 0.000 1.009 308 H CA -0.965 55.068 56.048 -0.024 0.000 1.231 308 H CB 1.013 30.764 29.762 -0.018 0.000 1.508 308 H HN -0.382 nan 8.280 nan 0.000 0.517 309 V N 8.270 127.877 119.914 -0.513 0.000 2.313 309 V HA 0.270 4.391 4.120 0.002 0.000 0.278 309 V C -1.870 173.723 176.094 -0.835 0.000 1.017 309 V CA -1.618 60.277 62.300 -0.676 0.000 0.823 309 V CB 1.394 32.748 31.823 -0.782 0.000 1.010 309 V HN 0.811 nan 8.190 nan 0.000 0.443 310 P HA -0.029 nan 4.420 nan 0.000 0.290 310 P C 0.601 177.774 177.300 -0.212 0.000 1.584 310 P CA 0.190 63.041 63.100 -0.414 0.000 0.813 310 P CB -0.245 31.314 31.700 -0.235 0.000 1.775 311 Y N 0.958 121.185 120.300 -0.121 0.000 2.181 311 Y HA -0.217 4.334 4.550 0.002 0.000 0.284 311 Y C 2.447 178.330 175.900 -0.029 0.000 1.179 311 Y CA 1.548 59.614 58.100 -0.057 0.000 1.179 311 Y CB -0.941 37.497 38.460 -0.037 0.000 0.973 311 Y HN 0.112 nan 8.280 nan 0.000 0.519 312 R N 0.264 120.858 120.500 0.156 0.000 2.307 312 R HA -0.052 4.289 4.340 0.002 0.000 0.199 312 R C 1.143 177.478 176.300 0.059 0.000 1.000 312 R CA 0.649 56.810 56.100 0.101 0.000 1.023 312 R CB -0.224 30.138 30.300 0.103 0.000 0.908 312 R HN 0.508 nan 8.270 nan 0.000 0.473 313 E N 0.996 121.221 120.200 0.042 0.000 2.512 313 E HA -0.021 4.330 4.350 0.002 0.000 0.195 313 E C -0.124 176.483 176.600 0.012 0.000 1.083 313 E CA 0.140 56.554 56.400 0.023 0.000 0.873 313 E CB 0.332 30.040 29.700 0.013 0.000 0.897 313 E HN 0.160 nan 8.360 nan 0.000 0.514 314 S N -1.089 114.619 115.700 0.013 0.000 2.543 314 S HA 0.223 4.694 4.470 0.002 0.000 0.274 314 S C 0.367 174.967 174.600 0.000 0.000 1.149 314 S CA -1.031 57.168 58.200 -0.001 0.000 0.866 314 S CB 1.567 64.758 63.200 -0.015 0.000 1.111 314 S HN -0.221 nan 8.310 nan 0.000 0.457 315 K N 1.224 121.617 120.400 -0.012 0.000 2.009 315 K HA -0.036 4.285 4.320 0.002 0.000 0.210 315 K C 1.895 178.490 176.600 -0.009 0.000 1.049 315 K CA 1.426 57.706 56.287 -0.013 0.000 0.929 315 K CB -1.246 31.244 32.500 -0.016 0.000 0.714 315 K HN 0.580 nan 8.250 nan 0.000 0.440 316 L N 1.772 122.969 121.223 -0.044 0.000 1.991 316 L HA -0.273 4.068 4.340 0.002 0.000 0.221 316 L C 2.437 179.324 176.870 0.029 0.000 1.079 316 L CA 2.869 57.677 54.840 -0.054 0.000 0.778 316 L CB -1.263 40.672 42.059 -0.205 0.000 0.893 316 L HN 0.535 nan 8.230 nan 0.000 0.437 317 T N -3.873 110.707 114.554 0.042 0.000 3.035 317 T HA -0.121 4.230 4.350 0.002 0.000 0.268 317 T C 2.010 176.799 174.700 0.149 0.000 1.109 317 T CA 1.004 63.176 62.100 0.121 0.000 1.119 317 T CB -0.285 68.647 68.868 0.105 0.000 0.900 317 T HN 0.305 nan 8.240 nan 0.000 0.503 318 R N 0.520 121.070 120.500 0.083 0.000 2.055 318 R HA 0.292 4.633 4.340 0.002 0.000 0.226 318 R C 2.506 178.821 176.300 0.025 0.000 1.135 318 R CA 1.210 57.342 56.100 0.054 0.000 0.959 318 R CB -0.366 29.952 30.300 0.030 0.000 0.854 318 R HN 0.390 nan 8.270 nan 0.000 0.431 319 I N 0.734 121.321 120.570 0.027 0.000 2.151 319 I HA -0.281 3.890 4.170 0.002 0.000 0.243 319 I C 1.168 177.302 176.117 0.030 0.000 1.080 319 I CA 1.451 62.764 61.300 0.022 0.000 1.339 319 I CB -0.164 37.849 38.000 0.023 0.000 1.039 319 I HN 0.193 nan 8.210 nan 0.000 0.409 320 L N 1.047 122.310 121.223 0.067 0.000 2.984 320 L HA 0.116 4.457 4.340 0.002 0.000 0.246 320 L C 2.010 178.947 176.870 0.113 0.000 1.268 320 L CA -0.185 54.712 54.840 0.097 0.000 1.054 320 L CB -0.149 42.020 42.059 0.184 0.000 1.393 320 L HN 0.284 nan 8.230 nan 0.000 0.532 321 Q N -0.551 119.265 119.800 0.027 0.000 2.135 321 Q HA -0.270 4.071 4.340 0.002 0.000 0.204 321 Q C 1.184 177.122 176.000 -0.105 0.000 0.981 321 Q CA 2.066 57.811 55.803 -0.097 0.000 0.856 321 Q CB -0.313 28.081 28.738 -0.573 0.000 0.902 321 Q HN 0.320 nan 8.270 nan 0.000 0.425 322 D N 0.443 120.796 120.400 -0.077 0.000 2.378 322 D HA -0.026 4.615 4.640 0.002 0.000 0.222 322 D C 0.858 177.182 176.300 0.039 0.000 0.980 322 D CA 0.713 54.690 54.000 -0.039 0.000 0.907 322 D CB 0.033 40.812 40.800 -0.036 0.000 0.899 322 D HN 0.253 nan 8.370 nan 0.000 0.527 323 S N -0.975 114.784 115.700 0.099 0.000 2.593 323 S HA 0.182 4.653 4.470 0.002 0.000 0.217 323 S C 0.395 175.117 174.600 0.204 0.000 0.966 323 S CA -0.047 58.251 58.200 0.163 0.000 0.914 323 S CB 0.349 63.675 63.200 0.209 0.000 0.776 323 S HN 0.208 nan 8.310 nan 0.000 0.523 324 L N 0.699 122.034 121.223 0.187 0.000 2.442 324 L HA 0.592 4.933 4.340 0.002 0.000 0.261 324 L C 0.755 177.736 176.870 0.184 0.000 1.000 324 L CA -0.595 54.345 54.840 0.168 0.000 0.882 324 L CB 1.059 43.220 42.059 0.170 0.000 1.207 324 L HN 0.141 nan 8.230 nan 0.000 0.443 325 G N 1.258 110.122 108.800 0.106 0.000 2.147 325 G HA2 -0.169 3.792 3.960 0.002 0.000 0.244 325 G HA3 -0.169 3.792 3.960 0.002 0.000 0.244 325 G C 0.326 175.273 174.900 0.078 0.000 1.005 325 G CA 0.116 45.271 45.100 0.092 0.000 0.713 325 G HN 0.914 nan 8.290 nan 0.000 0.515 326 G N -1.134 107.700 108.800 0.057 0.000 3.008 326 G HA2 0.622 4.583 3.960 0.002 0.000 0.181 326 G HA3 0.622 4.583 3.960 0.002 0.000 0.181 326 G C 0.571 175.483 174.900 0.019 0.000 1.309 326 G CA -0.571 44.541 45.100 0.020 0.000 1.009 326 G HN 0.342 nan 8.290 nan 0.000 0.584 327 R N -0.127 120.382 120.500 0.015 0.000 2.586 327 R HA 0.253 4.594 4.340 0.002 0.000 0.306 327 R C -0.404 175.916 176.300 0.033 0.000 1.079 327 R CA -0.003 56.111 56.100 0.024 0.000 1.083 327 R CB 0.289 30.607 30.300 0.031 0.000 1.306 327 R HN 0.224 nan 8.270 nan 0.000 0.567 328 T N 0.982 115.552 114.554 0.027 0.000 2.829 328 T HA 0.257 4.608 4.350 0.002 0.000 0.280 328 T C -0.300 174.409 174.700 0.015 0.000 0.999 328 T CA -0.635 61.481 62.100 0.028 0.000 0.983 328 T CB 2.362 71.249 68.868 0.032 0.000 0.968 328 T HN 0.139 nan 8.240 nan 0.000 0.446 329 R N 2.006 122.502 120.500 -0.007 0.000 2.298 329 R HA 0.434 4.775 4.340 0.002 0.000 0.310 329 R C -0.807 175.499 176.300 0.010 0.000 1.068 329 R CA 0.040 56.126 56.100 -0.023 0.000 0.957 329 R CB 0.231 30.492 30.300 -0.065 0.000 1.003 329 R HN 0.614 nan 8.270 nan 0.000 0.454 330 T N 1.995 116.571 114.554 0.038 0.000 2.876 330 T HA 0.393 4.744 4.350 0.002 0.000 0.289 330 T C -1.017 173.739 174.700 0.093 0.000 1.014 330 T CA -0.579 61.576 62.100 0.090 0.000 0.986 330 T CB 1.960 70.935 68.868 0.180 0.000 1.021 330 T HN 0.443 nan 8.240 nan 0.000 0.458 331 S N 1.399 117.170 115.700 0.119 0.000 2.548 331 S HA 0.753 5.224 4.470 0.002 0.000 0.286 331 S C -1.049 173.672 174.600 0.202 0.000 1.098 331 S CA -0.693 57.577 58.200 0.117 0.000 0.930 331 S CB 0.909 64.151 63.200 0.070 0.000 1.070 331 S HN 0.562 nan 8.310 nan 0.000 0.480 332 I N 2.813 123.488 120.570 0.176 0.000 2.499 332 I HA 0.466 4.637 4.170 0.002 0.000 0.288 332 I C -1.022 175.179 176.117 0.140 0.000 1.048 332 I CA -0.522 60.904 61.300 0.211 0.000 1.062 332 I CB 1.717 39.803 38.000 0.144 0.000 1.238 332 I HN 0.448 nan 8.210 nan 0.000 0.426 333 I N 5.474 126.136 120.570 0.153 0.000 2.312 333 I HA 0.478 4.650 4.170 0.002 0.000 0.290 333 I C 0.357 176.538 176.117 0.107 0.000 1.008 333 I CA -0.469 60.900 61.300 0.114 0.000 1.226 333 I CB 1.544 39.611 38.000 0.111 0.000 1.371 333 I HN 0.584 nan 8.210 nan 0.000 0.468 334 A N 4.897 127.736 122.820 0.032 0.000 2.274 334 A HA 0.621 4.942 4.320 0.002 0.000 0.309 334 A C 0.281 177.869 177.584 0.007 0.000 1.226 334 A CA -0.422 51.636 52.037 0.036 0.000 0.853 334 A CB 0.420 19.378 19.000 -0.070 0.000 1.146 334 A HN 0.735 nan 8.150 nan 0.000 0.518 335 T N 0.922 115.496 114.554 0.034 0.000 2.824 335 T HA 0.707 5.058 4.350 0.002 0.000 0.280 335 T C -0.034 174.651 174.700 -0.026 0.000 0.995 335 T CA -0.443 61.661 62.100 0.007 0.000 1.009 335 T CB 0.556 69.432 68.868 0.014 0.000 0.955 335 T HN 0.966 nan 8.240 nan 0.000 0.452 336 I N -0.843 119.703 120.570 -0.039 0.000 3.264 336 I HA 0.861 5.032 4.170 0.002 0.000 0.315 336 I C -0.594 175.471 176.117 -0.087 0.000 1.154 336 I CA -1.245 60.019 61.300 -0.060 0.000 0.962 336 I CB 2.222 40.190 38.000 -0.054 0.000 1.265 336 I HN 0.702 nan 8.210 nan 0.000 0.463 337 S N 1.573 117.206 115.700 -0.111 0.000 2.503 337 S HA 0.646 5.117 4.470 0.002 0.000 0.301 337 S C -2.236 172.238 174.600 -0.212 0.000 1.087 337 S CA -1.452 56.643 58.200 -0.175 0.000 1.042 337 S CB 1.717 64.817 63.200 -0.166 0.000 1.043 337 S HN 0.658 nan 8.310 nan 0.000 0.489 338 P HA 0.268 nan 4.420 nan 0.000 0.257 338 P C -0.112 176.955 177.300 -0.389 0.000 1.325 338 P CA -0.027 62.858 63.100 -0.358 0.000 0.850 338 P CB -0.240 31.141 31.700 -0.532 0.000 1.324 339 A N 0.767 123.378 122.820 -0.347 0.000 2.301 339 A HA 0.387 4.708 4.320 0.002 0.000 0.298 339 A C 1.596 179.098 177.584 -0.137 0.000 1.185 339 A CA -0.034 51.874 52.037 -0.216 0.000 0.830 339 A CB 0.507 19.409 19.000 -0.164 0.000 1.112 339 A HN 0.145 nan 8.150 nan 0.000 0.508 340 S N 2.454 118.058 115.700 -0.160 0.000 2.442 340 S HA -0.164 4.307 4.470 0.002 0.000 0.236 340 S C 1.403 175.987 174.600 -0.027 0.000 1.007 340 S CA 1.564 59.696 58.200 -0.114 0.000 0.965 340 S CB -0.865 62.231 63.200 -0.173 0.000 0.773 340 S HN 1.093 nan 8.310 nan 0.000 0.504 341 L N -1.638 119.575 121.223 -0.016 0.000 2.591 341 L HA 0.442 4.783 4.340 0.002 0.000 0.228 341 L C 0.918 177.781 176.870 -0.011 0.000 1.133 341 L CA 0.546 55.389 54.840 0.005 0.000 0.880 341 L CB -0.681 41.390 42.059 0.020 0.000 1.033 341 L HN 0.118 nan 8.230 nan 0.000 0.450 342 N N -0.021 118.660 118.700 -0.032 0.000 2.275 342 N HA 0.178 4.919 4.740 0.002 0.000 0.236 342 N C 1.359 176.851 175.510 -0.030 0.000 1.154 342 N CA -0.252 52.775 53.050 -0.038 0.000 0.866 342 N CB 0.518 38.966 38.487 -0.065 0.000 1.093 342 N HN 0.251 nan 8.380 nan 0.000 0.515 343 L N 1.448 122.662 121.223 -0.015 0.000 1.955 343 L HA -0.197 4.144 4.340 0.002 0.000 0.213 343 L C 2.399 179.276 176.870 0.012 0.000 1.072 343 L CA 2.080 56.920 54.840 0.001 0.000 0.755 343 L CB -0.449 41.618 42.059 0.014 0.000 0.888 343 L HN 0.357 nan 8.230 nan 0.000 0.432 344 E N -0.427 119.781 120.200 0.013 0.000 2.086 344 E HA -0.294 4.057 4.350 0.002 0.000 0.200 344 E C 1.870 178.479 176.600 0.014 0.000 1.012 344 E CA 1.801 58.212 56.400 0.019 0.000 0.812 344 E CB -0.041 29.668 29.700 0.016 0.000 0.743 344 E HN 0.429 nan 8.360 nan 0.000 0.453 345 E N -0.117 120.082 120.200 -0.002 0.000 2.150 345 E HA -0.109 4.242 4.350 0.002 0.000 0.193 345 E C 2.182 178.777 176.600 -0.010 0.000 0.985 345 E CA 1.393 57.786 56.400 -0.012 0.000 0.814 345 E CB -0.343 29.336 29.700 -0.035 0.000 0.752 345 E HN 0.345 nan 8.360 nan 0.000 0.466 346 T N 1.777 116.325 114.554 -0.011 0.000 2.708 346 T HA -0.080 4.271 4.350 0.002 0.000 0.266 346 T C 2.109 176.810 174.700 0.000 0.000 1.037 346 T CA 0.819 62.913 62.100 -0.011 0.000 1.146 346 T CB -0.191 68.670 68.868 -0.013 0.000 0.865 346 T HN 0.106 nan 8.240 nan 0.000 0.435 347 L N 0.671 121.911 121.223 0.029 0.000 2.046 347 L HA -0.099 4.242 4.340 0.002 0.000 0.208 347 L C 2.876 179.760 176.870 0.022 0.000 1.077 347 L CA 0.940 55.809 54.840 0.049 0.000 0.747 347 L CB -0.740 41.377 42.059 0.097 0.000 0.896 347 L HN 0.254 nan 8.230 nan 0.000 0.432 348 S N -0.600 115.123 115.700 0.039 0.000 2.365 348 S HA -0.213 4.258 4.470 0.002 0.000 0.225 348 S C 2.010 176.661 174.600 0.086 0.000 1.039 348 S CA 2.189 60.426 58.200 0.062 0.000 1.033 348 S CB -0.188 63.040 63.200 0.047 0.000 0.887 348 S HN 0.459 nan 8.310 nan 0.000 0.447 349 T N 2.542 117.137 114.554 0.068 0.000 2.737 349 T HA 0.018 4.369 4.350 0.002 0.000 0.265 349 T C 1.704 176.428 174.700 0.039 0.000 1.038 349 T CA 0.945 63.117 62.100 0.120 0.000 1.144 349 T CB -0.328 68.599 68.868 0.097 0.000 0.866 349 T HN 0.145 nan 8.240 nan 0.000 0.434 350 L N 1.365 122.537 121.223 -0.085 0.000 1.989 350 L HA -0.050 4.291 4.340 0.002 0.000 0.211 350 L C 2.606 179.327 176.870 -0.249 0.000 1.071 350 L CA 1.748 56.431 54.840 -0.262 0.000 0.749 350 L CB -1.318 40.393 42.059 -0.580 0.000 0.890 350 L HN 0.147 nan 8.230 nan 0.000 0.431 351 E N -1.429 118.640 120.200 -0.219 0.000 2.118 351 E HA -0.274 4.077 4.350 0.002 0.000 0.195 351 E C 2.179 178.838 176.600 0.099 0.000 0.992 351 E CA 1.216 57.608 56.400 -0.014 0.000 0.804 351 E CB -0.360 29.379 29.700 0.065 0.000 0.741 351 E HN 0.518 nan 8.360 nan 0.000 0.458 352 Y N -0.079 120.188 120.300 -0.054 0.000 2.220 352 Y HA -0.018 4.533 4.550 0.002 0.000 0.291 352 Y C 2.045 177.854 175.900 -0.151 0.000 1.129 352 Y CA 1.602 59.629 58.100 -0.122 0.000 1.161 352 Y CB -0.563 37.778 38.460 -0.199 0.000 0.997 352 Y HN 0.058 nan 8.280 nan 0.000 0.522 353 A N -0.641 122.269 122.820 0.151 0.000 1.902 353 A HA -0.260 4.062 4.320 0.002 0.000 0.217 353 A C 2.015 179.725 177.584 0.210 0.000 1.181 353 A CA 2.035 54.137 52.037 0.109 0.000 0.623 353 A CB -1.304 17.708 19.000 0.020 0.000 0.818 353 A HN 0.718 nan 8.150 nan 0.000 0.443 354 H N 0.137 119.340 119.070 0.221 0.000 2.293 354 H HA -0.091 4.466 4.556 0.002 0.000 0.300 354 H C 2.238 177.562 175.328 -0.006 0.000 1.082 354 H CA 2.233 58.358 56.048 0.129 0.000 1.308 354 H CB -0.067 29.721 29.762 0.043 0.000 1.375 354 H HN 0.488 nan 8.280 nan 0.000 0.495 355 R N 0.023 120.494 120.500 -0.047 0.000 2.152 355 R HA -0.002 4.339 4.340 0.002 0.000 0.232 355 R C 2.481 178.653 176.300 -0.214 0.000 1.117 355 R CA 0.808 56.821 56.100 -0.146 0.000 0.981 355 R CB -0.253 29.965 30.300 -0.138 0.000 0.870 355 R HN 0.335 nan 8.270 nan 0.000 0.451 356 A N 2.118 124.799 122.820 -0.232 0.000 2.019 356 A HA -0.161 4.160 4.320 0.002 0.000 0.219 356 A C 1.790 179.286 177.584 -0.146 0.000 1.164 356 A CA 1.169 53.071 52.037 -0.225 0.000 0.644 356 A CB -0.245 18.619 19.000 -0.228 0.000 0.805 356 A HN 0.169 nan 8.150 nan 0.000 0.449 357 K N -0.021 120.290 120.400 -0.148 0.000 2.074 357 K HA -0.206 4.115 4.320 0.002 0.000 0.209 357 K C 1.432 177.958 176.600 -0.124 0.000 1.048 357 K CA 1.782 57.990 56.287 -0.131 0.000 0.926 357 K CB -0.500 31.867 32.500 -0.221 0.000 0.713 357 K HN 0.630 nan 8.250 nan 0.000 0.444 358 N N 0.642 119.254 118.700 -0.148 0.000 2.519 358 N HA -0.047 4.694 4.740 0.002 0.000 0.186 358 N C 0.405 175.863 175.510 -0.087 0.000 1.062 358 N CA 0.184 53.166 53.050 -0.113 0.000 0.910 358 N CB -0.129 38.289 38.487 -0.115 0.000 0.958 358 N HN 0.153 nan 8.380 nan 0.000 0.445 359 I N 1.297 121.813 120.570 -0.090 0.000 2.692 359 I HA -0.018 4.153 4.170 0.002 0.000 0.284 359 I C -0.197 175.895 176.117 -0.042 0.000 1.159 359 I CA -0.158 61.102 61.300 -0.067 0.000 1.423 359 I CB 0.530 38.488 38.000 -0.069 0.000 1.380 359 I HN 0.032 nan 8.210 nan 0.000 0.580 360 L N 7.524 128.731 121.223 -0.027 0.000 2.342 360 L HA 0.465 4.806 4.340 0.002 0.000 0.276 360 L C -0.715 176.154 176.870 -0.002 0.000 0.997 360 L CA 0.036 54.866 54.840 -0.017 0.000 0.838 360 L CB 0.829 42.876 42.059 -0.019 0.000 1.224 360 L HN 0.540 nan 8.230 nan 0.000 0.416 361 N N 3.890 122.590 118.700 -0.000 0.000 2.502 361 N HA 0.483 5.224 4.740 0.002 0.000 0.280 361 N C -0.876 174.633 175.510 -0.001 0.000 1.223 361 N CA -0.807 52.248 53.050 0.009 0.000 0.966 361 N CB 1.019 39.515 38.487 0.015 0.000 1.203 361 N HN 0.573 nan 8.380 nan 0.000 0.565 362 K N 0.000 120.402 120.400 0.003 0.000 2.780 362 K HA 0.000 4.321 4.320 0.002 0.000 0.191 362 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 362 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543