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 2q2z_1_A 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 0.000 175.501 175.510 -0.015 0.000 1.280 18 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 18 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 19 I N 3.563 124.127 120.570 -0.010 0.000 2.662 19 I HA -0.009 4.161 4.170 0.000 0.000 0.285 19 I C -0.181 175.943 176.117 0.011 0.000 1.161 19 I CA 0.578 61.881 61.300 0.006 0.000 1.415 19 I CB 0.497 38.502 38.000 0.009 0.000 1.385 19 I HN 0.308 nan 8.210 nan 0.000 0.552 20 Q N 6.536 126.351 119.800 0.024 0.000 2.274 20 Q HA 0.479 4.819 4.340 0.000 0.000 0.256 20 Q C -1.004 175.033 176.000 0.063 0.000 0.927 20 Q CA -0.666 55.160 55.803 0.038 0.000 0.939 20 Q CB 2.275 31.030 28.738 0.030 0.000 1.201 20 Q HN 0.358 nan 8.270 nan 0.000 0.426 21 V N 3.203 123.170 119.914 0.088 0.000 2.495 21 V HA 0.407 4.528 4.120 0.000 0.000 0.298 21 V C -0.009 176.144 176.094 0.099 0.000 1.031 21 V CA -0.735 61.627 62.300 0.103 0.000 0.871 21 V CB 1.816 33.743 31.823 0.173 0.000 0.988 21 V HN 0.684 nan 8.190 nan 0.000 0.432 22 V N 3.356 123.291 119.914 0.034 0.000 2.881 22 V HA 0.798 4.918 4.120 0.000 0.000 0.316 22 V C -0.489 175.512 176.094 -0.156 0.000 1.070 22 V CA -0.833 61.463 62.300 -0.006 0.000 0.976 22 V CB 1.934 33.833 31.823 0.127 0.000 1.038 22 V HN 0.446 nan 8.190 nan 0.000 0.446 23 V N 3.121 122.898 119.914 -0.228 0.000 2.409 23 V HA 0.590 4.710 4.120 0.000 0.000 0.291 23 V C 0.028 176.105 176.094 -0.029 0.000 1.020 23 V CA -0.499 61.635 62.300 -0.277 0.000 0.848 23 V CB 1.403 32.883 31.823 -0.571 0.000 0.990 23 V HN 1.040 nan 8.190 nan 0.000 0.430 24 R N 3.791 124.305 120.500 0.024 0.000 2.393 24 R HA 0.668 5.008 4.340 0.000 0.000 0.310 24 R C -0.897 175.424 176.300 0.035 0.000 0.968 24 R CA -0.232 55.933 56.100 0.107 0.000 0.867 24 R CB 1.331 31.691 30.300 0.099 0.000 1.124 24 R HN 0.755 nan 8.270 nan 0.000 0.450 25 C N 5.904 125.231 119.300 0.045 0.000 2.351 25 C HA 0.613 5.074 4.460 0.000 0.000 0.326 25 C C 0.260 175.233 174.990 -0.029 0.000 1.272 25 C CA -0.730 58.281 59.018 -0.011 0.000 1.650 25 C CB 0.351 28.082 27.740 -0.016 0.000 2.257 25 C HN 1.097 nan 8.230 nan 0.000 0.505 26 R N 6.864 127.314 120.500 -0.083 0.000 2.531 26 R HA 0.862 5.202 4.340 0.000 0.000 0.260 26 R C -2.654 173.541 176.300 -0.174 0.000 1.144 26 R CA -0.634 55.396 56.100 -0.117 0.000 1.171 26 R CB 0.566 30.781 30.300 -0.141 0.000 1.199 26 R HN 0.558 nan 8.270 nan 0.000 0.594 27 P HA 0.273 nan 4.420 nan 0.000 0.292 27 P C -1.076 176.102 177.300 -0.204 0.000 1.311 27 P CA -0.869 62.118 63.100 -0.188 0.000 0.995 27 P CB 0.887 32.546 31.700 -0.068 0.000 1.387 28 F N 1.288 121.212 119.950 -0.045 0.000 2.602 28 F HA -0.009 4.518 4.527 0.000 0.000 0.385 28 F C 1.621 177.389 175.800 -0.054 0.000 1.063 28 F CA 0.295 58.267 58.000 -0.047 0.000 1.233 28 F CB -0.174 38.806 39.000 -0.034 0.000 1.067 28 F HN 0.286 nan 8.300 nan 0.000 0.564 29 N N 3.275 122.062 118.700 0.144 0.000 2.503 29 N HA 0.113 4.853 4.740 0.000 0.000 0.267 29 N C 0.320 175.871 175.510 0.068 0.000 1.214 29 N CA -0.725 52.359 53.050 0.057 0.000 0.959 29 N CB 0.632 39.129 38.487 0.018 0.000 1.142 29 N HN 0.658 nan 8.380 nan 0.000 0.455 30 L N -0.172 121.068 121.223 0.029 0.000 2.814 30 L HA -0.017 4.324 4.340 0.000 0.000 0.248 30 L C 1.504 178.378 176.870 0.008 0.000 1.169 30 L CA 0.998 55.847 54.840 0.015 0.000 0.872 30 L CB -0.899 41.163 42.059 0.006 0.000 1.029 30 L HN 0.817 nan 8.230 nan 0.000 0.452 31 A N -0.820 122.011 122.820 0.019 0.000 1.901 31 A HA 0.015 4.335 4.320 0.000 0.000 0.210 31 A C 1.993 179.579 177.584 0.003 0.000 1.208 31 A CA 0.742 52.785 52.037 0.010 0.000 0.644 31 A CB -0.151 18.858 19.000 0.015 0.000 0.863 31 A HN 0.543 nan 8.150 nan 0.000 0.454 32 E N -0.335 119.884 120.200 0.032 0.000 2.478 32 E HA 0.056 4.406 4.350 0.000 0.000 0.194 32 E C 1.908 178.404 176.600 -0.173 0.000 1.045 32 E CA -0.107 56.278 56.400 -0.024 0.000 0.868 32 E CB 0.153 29.961 29.700 0.179 0.000 0.885 32 E HN 0.334 nan 8.360 nan 0.000 0.505 33 R N 1.502 121.953 120.500 -0.082 0.000 2.051 33 R HA -0.041 4.300 4.340 0.000 0.000 0.225 33 R C 2.344 178.588 176.300 -0.094 0.000 1.155 33 R CA 1.301 57.337 56.100 -0.107 0.000 0.945 33 R CB -0.488 29.797 30.300 -0.024 0.000 0.840 33 R HN 0.137 nan 8.270 nan 0.000 0.432 34 K N 1.082 121.451 120.400 -0.052 0.000 2.063 34 K HA -0.056 4.264 4.320 0.000 0.000 0.208 34 K C 1.612 178.183 176.600 -0.048 0.000 1.048 34 K CA 1.837 58.099 56.287 -0.041 0.000 0.928 34 K CB -0.254 32.231 32.500 -0.024 0.000 0.713 34 K HN 0.074 nan 8.250 nan 0.000 0.442 35 A N 1.856 124.644 122.820 -0.053 0.000 2.250 35 A HA 0.014 4.334 4.320 0.000 0.000 0.208 35 A C 0.910 178.454 177.584 -0.068 0.000 1.254 35 A CA 0.822 52.830 52.037 -0.049 0.000 0.858 35 A CB -0.978 17.998 19.000 -0.039 0.000 0.820 35 A HN 0.663 nan 8.150 nan 0.000 0.484 36 S N -2.251 113.395 115.700 -0.090 0.000 3.368 36 S HA -0.113 4.357 4.470 0.000 0.000 0.381 36 S C 0.490 175.024 174.600 -0.111 0.000 0.975 36 S CA 0.681 58.820 58.200 -0.103 0.000 1.199 36 S CB -2.291 60.874 63.200 -0.059 0.000 0.902 36 S HN 1.940 nan 8.310 nan 0.000 0.472 37 A N 1.103 123.807 122.820 -0.193 0.000 2.267 37 A HA 0.682 5.002 4.320 0.000 0.000 0.271 37 A C 0.204 177.643 177.584 -0.241 0.000 1.131 37 A CA 0.005 51.936 52.037 -0.176 0.000 0.818 37 A CB 0.116 18.986 19.000 -0.216 0.000 1.118 37 A HN 1.469 nan 8.150 nan 0.000 0.501 38 H N -1.364 117.620 119.070 -0.143 0.000 2.622 38 H HA 0.678 5.234 4.556 0.000 0.000 0.363 38 H C -0.035 175.426 175.328 0.220 0.000 1.151 38 H CA -0.153 55.874 56.048 -0.035 0.000 1.184 38 H CB 1.209 30.976 29.762 0.007 0.000 1.643 38 H HN 0.660 nan 8.280 nan 0.000 0.531 39 S N 1.754 117.694 115.700 0.400 0.000 2.661 39 S HA 0.300 4.770 4.470 0.000 0.000 0.265 39 S C 0.652 175.400 174.600 0.246 0.000 1.225 39 S CA -0.113 58.322 58.200 0.392 0.000 0.986 39 S CB 0.354 63.767 63.200 0.355 0.000 1.008 39 S HN 1.082 nan 8.310 nan 0.000 0.565 40 I N -2.770 117.892 120.570 0.152 0.000 4.014 40 I HA 0.478 4.649 4.170 0.000 0.000 0.339 40 I C -1.350 174.823 176.117 0.094 0.000 1.357 40 I CA -0.574 60.809 61.300 0.139 0.000 1.070 40 I CB 0.492 38.573 38.000 0.134 0.000 1.809 40 I HN 0.324 nan 8.210 nan 0.000 0.664 41 V N 1.647 121.605 119.914 0.073 0.000 2.604 41 V HA 0.528 4.648 4.120 0.000 0.000 0.305 41 V C -0.416 175.714 176.094 0.060 0.000 1.043 41 V CA -0.246 62.087 62.300 0.054 0.000 0.888 41 V CB 2.043 33.868 31.823 0.004 0.000 0.995 41 V HN 0.215 nan 8.190 nan 0.000 0.429 42 E N 2.770 123.011 120.200 0.069 0.000 2.331 42 E HA 0.272 4.622 4.350 0.000 0.000 0.243 42 E C -1.331 175.309 176.600 0.066 0.000 0.925 42 E CA -0.379 56.060 56.400 0.065 0.000 0.760 42 E CB 1.654 31.392 29.700 0.063 0.000 1.254 42 E HN 0.668 nan 8.360 nan 0.000 0.419 43 C N 2.582 121.915 119.300 0.055 0.000 2.218 43 C HA 0.175 4.635 4.460 0.000 0.000 0.353 43 C C 0.480 175.498 174.990 0.046 0.000 1.070 43 C CA -0.860 58.191 59.018 0.056 0.000 1.497 43 C CB -1.072 26.695 27.740 0.044 0.000 1.951 43 C HN 0.521 nan 8.230 nan 0.000 0.493 44 D N 4.082 124.510 120.400 0.047 0.000 2.396 44 D HA 0.227 4.867 4.640 0.000 0.000 0.225 44 D C -1.500 174.806 176.300 0.010 0.000 1.121 44 D CA -2.087 51.931 54.000 0.030 0.000 0.853 44 D CB 1.414 42.232 40.800 0.031 0.000 1.043 44 D HN 0.158 nan 8.370 nan 0.000 0.500 45 P HA -0.165 nan 4.420 nan 0.000 0.219 45 P C 1.513 178.786 177.300 -0.045 0.000 1.146 45 P CA 0.660 63.723 63.100 -0.062 0.000 0.808 45 P CB 0.281 31.953 31.700 -0.047 0.000 0.779 46 V N 0.012 119.917 119.914 -0.014 0.000 2.331 46 V HA -0.123 3.997 4.120 0.000 0.000 0.242 46 V C 1.937 178.029 176.094 -0.005 0.000 1.034 46 V CA 1.431 63.726 62.300 -0.008 0.000 1.027 46 V CB -0.888 30.936 31.823 0.002 0.000 0.667 46 V HN -0.015 nan 8.190 nan 0.000 0.457 47 R N 0.200 120.702 120.500 0.003 0.000 2.276 47 R HA 0.173 4.513 4.340 0.000 0.000 0.203 47 R C 0.707 177.014 176.300 0.012 0.000 1.017 47 R CA 0.387 56.490 56.100 0.006 0.000 1.010 47 R CB -0.388 29.918 30.300 0.010 0.000 0.900 47 R HN 0.495 nan 8.270 nan 0.000 0.469 48 K N 1.604 122.010 120.400 0.011 0.000 3.372 48 K HA -0.199 4.121 4.320 0.000 0.000 0.272 48 K C -0.789 175.867 176.600 0.093 0.000 1.037 48 K CA 1.096 57.399 56.287 0.027 0.000 0.777 48 K CB -1.071 31.440 32.500 0.017 0.000 1.347 48 K HN 0.620 nan 8.250 nan 0.000 0.460 49 E N -1.392 118.872 120.200 0.108 0.000 2.416 49 E HA 0.551 4.901 4.350 0.000 0.000 0.280 49 E C -1.657 175.053 176.600 0.182 0.000 1.055 49 E CA -1.076 55.426 56.400 0.171 0.000 0.825 49 E CB 2.085 31.836 29.700 0.085 0.000 1.312 49 E HN 0.055 nan 8.360 nan 0.000 0.452 50 V N 0.451 120.523 119.914 0.263 0.000 2.588 50 V HA 0.682 4.802 4.120 0.000 0.000 0.304 50 V C -1.501 174.726 176.094 0.223 0.000 1.042 50 V CA -0.157 62.280 62.300 0.228 0.000 0.877 50 V CB 1.786 33.755 31.823 0.243 0.000 0.996 50 V HN 0.679 nan 8.190 nan 0.000 0.425 51 S N 4.981 120.767 115.700 0.144 0.000 2.498 51 S HA 0.759 5.229 4.470 0.000 0.000 0.317 51 S C -0.860 173.809 174.600 0.115 0.000 1.090 51 S CA -0.485 57.780 58.200 0.108 0.000 1.089 51 S CB 1.252 64.485 63.200 0.055 0.000 0.997 51 S HN 0.872 nan 8.310 nan 0.000 0.470 52 V N 5.583 125.579 119.914 0.137 0.000 2.532 52 V HA 0.532 4.652 4.120 0.000 0.000 0.295 52 V C 0.484 176.633 176.094 0.092 0.000 1.041 52 V CA -0.925 61.450 62.300 0.125 0.000 0.926 52 V CB 1.500 33.421 31.823 0.164 0.000 0.992 52 V HN 0.806 nan 8.190 nan 0.000 0.457 53 R N 2.005 122.557 120.500 0.087 0.000 2.205 53 R HA 0.257 4.597 4.340 0.000 0.000 0.342 53 R C 1.156 177.502 176.300 0.076 0.000 1.058 53 R CA 0.417 56.562 56.100 0.076 0.000 0.904 53 R CB 0.901 31.254 30.300 0.089 0.000 1.089 53 R HN 1.010 nan 8.270 nan 0.000 0.471 54 T N -0.065 114.526 114.554 0.061 0.000 3.044 54 T HA 0.091 4.441 4.350 0.000 0.000 0.255 54 T C 1.414 176.142 174.700 0.048 0.000 1.073 54 T CA 0.728 62.863 62.100 0.058 0.000 1.125 54 T CB 0.483 69.383 68.868 0.054 0.000 0.908 54 T HN 0.536 nan 8.240 nan 0.000 0.480 55 G N 0.869 109.693 108.800 0.039 0.000 2.599 55 G HA2 0.554 4.514 3.960 0.000 0.000 0.210 55 G HA3 0.554 4.514 3.960 0.000 0.000 0.210 55 G C 0.690 175.608 174.900 0.030 0.000 1.177 55 G CA 0.211 45.329 45.100 0.030 0.000 0.835 55 G HN 1.118 nan 8.290 nan 0.000 0.575 56 G N -1.386 107.429 108.800 0.025 0.000 2.337 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.310 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.310 56 G C -0.858 174.039 174.900 -0.006 0.000 1.534 56 G CA -0.567 44.539 45.100 0.011 0.000 0.982 56 G HN 1.096 nan 8.290 nan 0.000 0.672 57 L N -1.143 120.061 121.223 -0.032 0.000 1.997 57 L HA -0.060 4.280 4.340 0.000 0.000 0.543 57 L C 1.322 178.179 176.870 -0.021 0.000 1.001 57 L CA 0.342 55.161 54.840 -0.035 0.000 1.210 57 L CB -1.139 40.907 42.059 -0.022 0.000 1.886 57 L HN 2.112 nan 8.230 nan 0.000 0.996 58 A N 1.891 124.692 122.820 -0.030 0.000 2.235 58 A HA 0.008 4.328 4.320 0.000 0.000 0.208 58 A C 1.077 178.658 177.584 -0.005 0.000 1.172 58 A CA 1.586 53.618 52.037 -0.008 0.000 0.786 58 A CB -0.190 18.804 19.000 -0.010 0.000 0.804 58 A HN 0.823 nan 8.150 nan 0.000 0.479 59 D N -0.620 119.774 120.400 -0.011 0.000 2.685 59 D HA 0.156 4.796 4.640 0.000 0.000 0.257 59 D C 0.466 176.764 176.300 -0.005 0.000 1.472 59 D CA 0.445 54.440 54.000 -0.008 0.000 1.125 59 D CB 0.204 40.997 40.800 -0.012 0.000 0.969 59 D HN 0.023 nan 8.370 nan 0.000 0.281 60 K N 0.814 121.210 120.400 -0.006 0.000 2.266 60 K HA 0.378 4.699 4.320 0.000 0.000 0.274 60 K C -1.073 175.526 176.600 -0.002 0.000 1.090 60 K CA -0.147 56.137 56.287 -0.004 0.000 0.925 60 K CB 0.727 33.224 32.500 -0.005 0.000 1.225 60 K HN 0.269 nan 8.250 nan 0.000 0.458 61 S N 0.702 116.403 115.700 0.002 0.000 2.599 61 S HA 0.472 4.942 4.470 0.000 0.000 0.287 61 S C -0.643 173.960 174.600 0.006 0.000 1.105 61 S CA -0.942 57.262 58.200 0.006 0.000 0.899 61 S CB 1.718 64.926 63.200 0.014 0.000 1.100 61 S HN 0.313 nan 8.310 nan 0.000 0.482 62 S N 1.683 117.388 115.700 0.008 0.000 2.422 62 S HA 0.605 5.075 4.470 0.000 0.000 0.308 62 S C -0.181 174.425 174.600 0.011 0.000 1.097 62 S CA -1.016 57.187 58.200 0.005 0.000 1.099 62 S CB 0.383 63.586 63.200 0.005 0.000 0.976 62 S HN 0.728 nan 8.310 nan 0.000 0.471 63 R N 1.404 121.905 120.500 0.002 0.000 2.923 63 R HA 0.670 5.010 4.340 0.000 0.000 0.252 63 R C -0.893 175.397 176.300 -0.016 0.000 1.130 63 R CA -1.139 54.966 56.100 0.008 0.000 1.043 63 R CB 1.109 31.417 30.300 0.012 0.000 1.205 63 R HN 0.444 nan 8.270 nan 0.000 0.495 64 K N 0.215 120.611 120.400 -0.006 0.000 2.507 64 K HA 0.298 4.618 4.320 0.000 0.000 0.252 64 K C -1.516 174.995 176.600 -0.149 0.000 0.943 64 K CA -0.098 56.142 56.287 -0.079 0.000 0.808 64 K CB 2.304 34.844 32.500 0.066 0.000 1.142 64 K HN 0.396 nan 8.250 nan 0.000 0.426 65 T N 3.142 117.460 114.554 -0.394 0.000 2.807 65 T HA 0.538 4.888 4.350 0.000 0.000 0.279 65 T C -1.487 172.822 174.700 -0.652 0.000 0.993 65 T CA -0.395 61.508 62.100 -0.330 0.000 0.970 65 T CB 0.305 69.069 68.868 -0.174 0.000 0.950 65 T HN 0.308 nan 8.240 nan 0.000 0.441 66 Y N 0.720 120.964 120.300 -0.094 0.000 2.536 66 Y HA 0.627 5.177 4.550 0.000 0.000 0.347 66 Y C 0.647 176.382 175.900 -0.274 0.000 1.000 66 Y CA -0.938 56.995 58.100 -0.279 0.000 1.051 66 Y CB 2.196 40.509 38.460 -0.246 0.000 1.259 66 Y HN 0.404 nan 8.280 nan 0.000 0.468 67 T N 2.836 117.208 114.554 -0.303 0.000 2.863 67 T HA 0.717 5.067 4.350 0.000 0.000 0.285 67 T C -1.188 173.224 174.700 -0.481 0.000 1.009 67 T CA -0.507 61.469 62.100 -0.206 0.000 0.989 67 T CB 0.646 69.471 68.868 -0.072 0.000 1.004 67 T HN 0.414 nan 8.240 nan 0.000 0.455 68 F N -0.008 120.006 119.950 0.107 0.000 2.922 68 F HA 0.431 4.958 4.527 0.000 0.000 0.345 68 F C 1.203 177.011 175.800 0.013 0.000 1.209 68 F CA -0.977 57.062 58.000 0.064 0.000 1.018 68 F CB 0.782 39.818 39.000 0.061 0.000 1.472 68 F HN 0.385 nan 8.300 nan 0.000 0.521 69 D N 0.198 120.734 120.400 0.227 0.000 2.348 69 D HA 0.159 4.800 4.640 0.000 0.000 0.211 69 D C -0.136 176.187 176.300 0.039 0.000 0.998 69 D CA 1.297 55.354 54.000 0.095 0.000 0.873 69 D CB 0.671 41.514 40.800 0.072 0.000 0.925 69 D HN 0.255 nan 8.370 nan 0.000 0.524 70 M N -0.212 119.404 119.600 0.026 0.000 2.529 70 M HA 0.117 4.597 4.480 0.000 0.000 0.291 70 M C -2.182 173.979 176.300 -0.231 0.000 1.093 70 M CA -0.371 54.835 55.300 -0.156 0.000 0.890 70 M CB 2.816 35.302 32.600 -0.189 0.000 1.794 70 M HN -0.417 nan 8.290 nan 0.000 0.524 71 V N 2.752 122.415 119.914 -0.418 0.000 2.760 71 V HA 0.673 4.793 4.120 0.000 0.000 0.309 71 V C -1.542 174.247 176.094 -0.508 0.000 1.077 71 V CA -0.629 61.483 62.300 -0.314 0.000 0.910 71 V CB 2.248 34.027 31.823 -0.072 0.000 1.008 71 V HN 0.660 nan 8.190 nan 0.000 0.424 72 F N 1.687 121.645 119.950 0.014 0.000 2.529 72 F HA 0.788 5.315 4.527 0.000 0.000 0.320 72 F C 0.868 176.674 175.800 0.010 0.000 1.118 72 F CA -0.432 57.578 58.000 0.016 0.000 0.915 72 F CB 2.090 41.099 39.000 0.015 0.000 1.161 72 F HN 0.649 nan 8.300 nan 0.000 0.445 73 G N 0.655 109.564 108.800 0.182 0.000 2.535 73 G HA2 0.460 4.420 3.960 0.000 0.000 0.282 73 G HA3 0.460 4.420 3.960 0.000 0.000 0.282 73 G C 0.756 175.713 174.900 0.094 0.000 1.350 73 G CA -0.142 45.019 45.100 0.102 0.000 1.039 73 G HN 0.818 nan 8.290 nan 0.000 0.509 74 A N -0.654 122.194 122.820 0.048 0.000 1.968 74 A HA 0.054 4.374 4.320 0.000 0.000 0.217 74 A C 2.510 180.121 177.584 0.046 0.000 1.169 74 A CA 2.054 54.105 52.037 0.024 0.000 0.638 74 A CB -0.716 18.276 19.000 -0.013 0.000 0.812 74 A HN 1.276 nan 8.150 nan 0.000 0.446 75 S N 0.174 115.909 115.700 0.059 0.000 2.584 75 S HA -0.026 4.444 4.470 0.000 0.000 0.240 75 S C 0.717 175.360 174.600 0.072 0.000 0.975 75 S CA 0.943 59.180 58.200 0.062 0.000 0.949 75 S CB -1.109 62.129 63.200 0.063 0.000 0.761 75 S HN 0.468 nan 8.310 nan 0.000 0.536 76 T N 2.697 117.304 114.554 0.088 0.000 2.904 76 T HA 0.432 4.782 4.350 0.000 0.000 0.290 76 T C -0.205 174.526 174.700 0.051 0.000 1.018 76 T CA -0.568 61.582 62.100 0.084 0.000 1.075 76 T CB 0.964 69.904 68.868 0.121 0.000 0.986 76 T HN 0.180 nan 8.240 nan 0.000 0.523 77 K N 1.534 121.943 120.400 0.015 0.000 2.328 77 K HA 0.293 4.613 4.320 0.000 0.000 0.246 77 K C 1.165 177.734 176.600 -0.052 0.000 0.955 77 K CA -0.964 55.330 56.287 0.011 0.000 0.817 77 K CB 1.912 34.416 32.500 0.006 0.000 1.208 77 K HN 0.450 nan 8.250 nan 0.000 0.432 78 Q N 0.669 120.430 119.800 -0.065 0.000 2.142 78 Q HA -0.238 4.102 4.340 0.000 0.000 0.213 78 Q C 1.694 177.639 176.000 -0.092 0.000 1.004 78 Q CA 1.723 57.444 55.803 -0.137 0.000 0.883 78 Q CB -0.342 28.284 28.738 -0.186 0.000 0.939 78 Q HN 0.537 nan 8.270 nan 0.000 0.413 79 I N 1.812 122.338 120.570 -0.073 0.000 2.286 79 I HA -0.210 3.961 4.170 0.000 0.000 0.248 79 I C 1.306 177.410 176.117 -0.022 0.000 1.115 79 I CA 1.392 62.663 61.300 -0.048 0.000 1.392 79 I CB -0.604 37.358 38.000 -0.063 0.000 1.065 79 I HN 0.072 nan 8.210 nan 0.000 0.418 80 D N -0.354 120.010 120.400 -0.059 0.000 2.149 80 D HA -0.075 4.565 4.640 0.000 0.000 0.201 80 D C 2.370 178.539 176.300 -0.218 0.000 0.972 80 D CA 0.966 54.927 54.000 -0.066 0.000 0.835 80 D CB -0.101 40.683 40.800 -0.027 0.000 0.966 80 D HN 0.221 nan 8.370 nan 0.000 0.476 81 V N 0.613 120.305 119.914 -0.370 0.000 2.626 81 V HA -0.221 3.899 4.120 0.000 0.000 0.252 81 V C 1.996 177.965 176.094 -0.209 0.000 1.067 81 V CA 1.053 63.034 62.300 -0.532 0.000 1.081 81 V CB -0.461 31.076 31.823 -0.476 0.000 0.686 81 V HN 0.151 nan 8.190 nan 0.000 0.468 82 Y N 1.672 121.865 120.300 -0.179 0.000 2.138 82 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 82 Y C 2.673 178.542 175.900 -0.052 0.000 1.115 82 Y CA 1.688 59.726 58.100 -0.104 0.000 1.105 82 Y CB -0.240 38.166 38.460 -0.091 0.000 1.004 82 Y HN 0.112 nan 8.280 nan 0.000 0.494 83 R N -0.667 120.006 120.500 0.287 0.000 2.120 83 R HA -0.110 4.230 4.340 0.000 0.000 0.234 83 R C 2.376 178.752 176.300 0.127 0.000 1.123 83 R CA 1.502 57.724 56.100 0.202 0.000 0.975 83 R CB -0.504 29.869 30.300 0.122 0.000 0.866 83 R HN 0.159 nan 8.270 nan 0.000 0.446 84 S N -0.195 115.574 115.700 0.114 0.000 2.362 84 S HA -0.045 4.425 4.470 0.000 0.000 0.221 84 S C 1.922 176.592 174.600 0.116 0.000 1.032 84 S CA 1.205 59.498 58.200 0.155 0.000 0.973 84 S CB 0.222 63.618 63.200 0.327 0.000 0.849 84 S HN 0.353 nan 8.310 nan 0.000 0.465 85 V N -0.510 119.428 119.914 0.041 0.000 3.455 85 V HA 0.269 4.389 4.120 0.000 0.000 0.250 85 V C 1.552 177.583 176.094 -0.106 0.000 1.230 85 V CA 0.367 62.669 62.300 0.004 0.000 1.105 85 V CB 0.031 31.884 31.823 0.051 0.000 0.850 85 V HN 0.260 nan 8.190 nan 0.000 0.461 86 V N -0.420 119.350 119.914 -0.240 0.000 2.379 86 V HA -0.125 3.995 4.120 0.000 0.000 0.243 86 V C 2.738 178.677 176.094 -0.260 0.000 1.035 86 V CA 2.021 64.069 62.300 -0.421 0.000 1.035 86 V CB -0.425 30.783 31.823 -1.025 0.000 0.673 86 V HN 0.683 nan 8.190 nan 0.000 0.457 87 C N 0.562 119.796 119.300 -0.110 0.000 2.363 87 C HA -0.163 4.297 4.460 0.000 0.000 0.274 87 C C 0.594 175.597 174.990 0.021 0.000 1.183 87 C CA 2.139 61.192 59.018 0.059 0.000 1.771 87 C CB -1.684 26.148 27.740 0.153 0.000 2.059 87 C HN 0.431 nan 8.230 nan 0.000 0.455 88 P HA -0.123 nan 4.420 nan 0.000 0.211 88 P C 1.366 178.653 177.300 -0.020 0.000 1.181 88 P CA 1.701 64.800 63.100 -0.001 0.000 0.929 88 P CB -0.276 31.420 31.700 -0.008 0.000 0.789 89 I N -1.828 118.712 120.570 -0.049 0.000 2.462 89 I HA -0.251 3.919 4.170 0.000 0.000 0.259 89 I C 2.173 178.261 176.117 -0.048 0.000 1.156 89 I CA 0.982 62.244 61.300 -0.062 0.000 1.417 89 I CB -0.640 37.308 38.000 -0.086 0.000 1.088 89 I HN -0.015 nan 8.210 nan 0.000 0.442 90 L N 0.496 121.695 121.223 -0.040 0.000 2.049 90 L HA -0.116 4.224 4.340 0.000 0.000 0.203 90 L C 2.106 178.979 176.870 0.006 0.000 1.074 90 L CA 1.866 56.694 54.840 -0.020 0.000 0.749 90 L CB -1.004 41.060 42.059 0.009 0.000 0.907 90 L HN 0.185 nan 8.230 nan 0.000 0.439 91 D N -0.262 120.152 120.400 0.023 0.000 2.133 91 D HA -0.271 4.369 4.640 0.000 0.000 0.192 91 D C 2.002 178.341 176.300 0.064 0.000 1.001 91 D CA 1.578 55.601 54.000 0.038 0.000 0.844 91 D CB 0.055 40.880 40.800 0.043 0.000 0.944 91 D HN 0.484 nan 8.370 nan 0.000 0.447 92 E N 0.277 120.518 120.200 0.067 0.000 2.031 92 E HA -0.131 4.219 4.350 0.000 0.000 0.193 92 E C 2.228 178.943 176.600 0.192 0.000 0.994 92 E CA 0.579 57.071 56.400 0.152 0.000 0.800 92 E CB 0.063 29.768 29.700 0.010 0.000 0.752 92 E HN -0.054 nan 8.360 nan 0.000 0.447 93 V N 1.517 121.482 119.914 0.085 0.000 2.660 93 V HA -0.244 3.876 4.120 0.000 0.000 0.257 93 V C 1.900 178.008 176.094 0.023 0.000 1.088 93 V CA 1.435 63.768 62.300 0.055 0.000 1.106 93 V CB -0.414 31.405 31.823 -0.007 0.000 0.686 93 V HN 0.351 nan 8.190 nan 0.000 0.481 94 I N -0.822 119.760 120.570 0.019 0.000 3.684 94 I HA -0.019 4.151 4.170 0.000 0.000 0.304 94 I C 1.577 177.694 176.117 -0.000 0.000 1.278 94 I CA 0.638 61.932 61.300 -0.010 0.000 1.272 94 I CB -0.283 37.705 38.000 -0.019 0.000 1.029 94 I HN 0.312 nan 8.210 nan 0.000 0.458 95 M N 0.251 119.862 119.600 0.018 0.000 2.371 95 M HA 0.360 4.840 4.480 0.000 0.000 0.246 95 M C 1.405 177.618 176.300 -0.146 0.000 1.103 95 M CA 0.519 55.791 55.300 -0.047 0.000 1.010 95 M CB 0.710 33.297 32.600 -0.022 0.000 1.457 95 M HN 0.371 nan 8.290 nan 0.000 0.486 96 G N 0.064 108.814 108.800 -0.083 0.000 2.195 96 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 96 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 96 G C -0.023 174.835 174.900 -0.070 0.000 0.990 96 G CA -0.468 44.573 45.100 -0.099 0.000 0.639 96 G HN 0.348 nan 8.290 nan 0.000 0.514 97 Y N 1.282 121.565 120.300 -0.028 0.000 2.245 97 Y HA 0.405 4.955 4.550 0.000 0.000 0.355 97 Y C 1.179 177.055 175.900 -0.040 0.000 1.278 97 Y CA 0.165 58.247 58.100 -0.029 0.000 1.593 97 Y CB 0.328 38.773 38.460 -0.025 0.000 1.393 97 Y HN 0.153 nan 8.280 nan 0.000 0.662 98 N N -0.320 118.492 118.700 0.186 0.000 2.284 98 N HA 0.475 5.215 4.740 0.000 0.000 0.300 98 N C -1.645 173.870 175.510 0.009 0.000 1.047 98 N CA -0.260 52.824 53.050 0.056 0.000 0.821 98 N CB 1.803 40.311 38.487 0.035 0.000 1.337 98 N HN 0.420 nan 8.380 nan 0.000 0.482 99 C N 0.225 119.509 119.300 -0.026 0.000 2.994 99 C HA 0.642 5.102 4.460 0.000 0.000 0.305 99 C C -0.046 174.894 174.990 -0.083 0.000 1.251 99 C CA -0.479 58.506 59.018 -0.055 0.000 1.478 99 C CB 2.082 29.785 27.740 -0.061 0.000 1.922 99 C HN 0.595 nan 8.230 nan 0.000 0.472 100 T N 2.465 116.958 114.554 -0.103 0.000 2.861 100 T HA 0.656 5.006 4.350 0.000 0.000 0.287 100 T C -0.877 173.704 174.700 -0.199 0.000 1.003 100 T CA -0.182 61.806 62.100 -0.186 0.000 0.977 100 T CB 0.725 69.446 68.868 -0.246 0.000 0.996 100 T HN 0.477 nan 8.240 nan 0.000 0.448 101 I N 3.601 124.022 120.570 -0.248 0.000 2.411 101 I HA 0.416 4.586 4.170 0.000 0.000 0.284 101 I C -0.829 175.171 176.117 -0.195 0.000 1.012 101 I CA -0.711 60.491 61.300 -0.165 0.000 1.119 101 I CB 1.023 38.961 38.000 -0.102 0.000 1.261 101 I HN 0.461 nan 8.210 nan 0.000 0.448 102 F N 4.203 124.165 119.950 0.020 0.000 2.371 102 F HA 0.646 5.173 4.527 0.000 0.000 0.329 102 F C 0.741 176.569 175.800 0.045 0.000 1.107 102 F CA -0.293 57.734 58.000 0.045 0.000 1.137 102 F CB 1.377 40.416 39.000 0.064 0.000 1.214 102 F HN 0.425 nan 8.300 nan 0.000 0.536 103 A N 3.039 126.021 122.820 0.271 0.000 2.343 103 A HA 0.663 4.983 4.320 0.000 0.000 0.316 103 A C -2.080 175.623 177.584 0.199 0.000 1.104 103 A CA -0.549 51.586 52.037 0.163 0.000 0.768 103 A CB 0.769 19.815 19.000 0.075 0.000 1.213 103 A HN 0.712 nan 8.150 nan 0.000 0.456 104 Y N 1.290 121.589 120.300 -0.001 0.000 2.457 104 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 104 Y C 0.063 175.892 175.900 -0.118 0.000 0.994 104 Y CA 0.360 58.412 58.100 -0.080 0.000 1.031 104 Y CB 1.923 40.292 38.460 -0.151 0.000 1.246 104 Y HN 1.542 nan 8.280 nan 0.000 0.449 105 G N 4.220 112.544 108.800 -0.793 0.000 2.336 105 G HA2 0.096 4.056 3.960 0.000 0.000 0.300 105 G HA3 0.096 4.056 3.960 0.000 0.000 0.300 105 G C -1.739 172.874 174.900 -0.478 0.000 1.375 105 G CA -1.166 43.565 45.100 -0.615 0.000 0.885 105 G HN 0.758 nan 8.290 nan 0.000 0.599 106 Q N -0.799 118.807 119.800 -0.324 0.000 2.730 106 Q HA 0.252 4.593 4.340 0.000 0.000 0.255 106 Q C 0.256 176.145 176.000 -0.184 0.000 1.155 106 Q CA 0.756 56.425 55.803 -0.225 0.000 1.035 106 Q CB 0.177 28.826 28.738 -0.149 0.000 1.335 106 Q HN 0.527 nan 8.270 nan 0.000 0.556 107 T N 0.103 114.572 114.554 -0.142 0.000 2.889 107 T HA 0.400 4.750 4.350 0.000 0.000 0.291 107 T C 0.623 175.269 174.700 -0.090 0.000 0.995 107 T CA 0.459 62.492 62.100 -0.112 0.000 1.092 107 T CB 0.950 69.761 68.868 -0.095 0.000 0.954 107 T HN 0.838 nan 8.240 nan 0.000 0.506 108 G N 1.919 110.673 108.800 -0.077 0.000 2.157 108 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 108 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 108 G C 0.824 175.676 174.900 -0.080 0.000 0.979 108 G CA 0.619 45.677 45.100 -0.070 0.000 0.650 108 G HN 0.971 nan 8.290 nan 0.000 0.529 109 T N -2.806 111.698 114.554 -0.083 0.000 3.040 109 T HA 0.486 4.837 4.350 0.000 0.000 0.250 109 T C 2.050 176.713 174.700 -0.061 0.000 1.058 109 T CA 1.513 63.562 62.100 -0.086 0.000 0.988 109 T CB 0.737 69.548 68.868 -0.094 0.000 0.993 109 T HN 2.111 nan 8.240 nan 0.000 0.519 110 G N 1.932 110.714 108.800 -0.030 0.000 2.175 110 G HA2 -0.231 3.729 3.960 0.000 0.000 0.182 110 G HA3 -0.231 3.729 3.960 0.000 0.000 0.182 110 G C 0.804 175.751 174.900 0.077 0.000 1.003 110 G CA 0.110 45.239 45.100 0.048 0.000 0.666 110 G HN 0.525 nan 8.290 nan 0.000 0.506 111 K N 0.008 120.417 120.400 0.014 0.000 2.074 111 K HA -0.114 4.207 4.320 0.000 0.000 0.209 111 K C 2.304 178.915 176.600 0.019 0.000 1.048 111 K CA 1.899 58.190 56.287 0.007 0.000 0.926 111 K CB -0.442 32.040 32.500 -0.029 0.000 0.713 111 K HN 0.334 nan 8.250 nan 0.000 0.444 112 T N 1.207 115.779 114.554 0.029 0.000 2.809 112 T HA -0.087 4.263 4.350 0.000 0.000 0.260 112 T C 1.463 176.193 174.700 0.050 0.000 1.039 112 T CA 0.826 62.941 62.100 0.026 0.000 1.141 112 T CB -0.357 68.525 68.868 0.024 0.000 0.869 112 T HN 0.196 nan 8.240 nan 0.000 0.437 113 F N 2.269 122.192 119.950 -0.046 0.000 2.091 113 F HA -0.214 4.313 4.527 0.000 0.000 0.299 113 F C 2.429 178.199 175.800 -0.050 0.000 1.103 113 F CA 1.582 59.556 58.000 -0.044 0.000 1.228 113 F CB -1.005 37.968 39.000 -0.044 0.000 0.984 113 F HN 0.052 nan 8.300 nan 0.000 0.477 114 T N 1.074 115.592 114.554 -0.060 0.000 2.643 114 T HA -0.191 4.160 4.350 0.000 0.000 0.264 114 T C 2.060 176.646 174.700 -0.189 0.000 1.045 114 T CA 1.916 63.915 62.100 -0.169 0.000 1.155 114 T CB -0.185 68.658 68.868 -0.042 0.000 0.863 114 T HN 0.139 nan 8.240 nan 0.000 0.420 115 M N 0.896 120.426 119.600 -0.117 0.000 2.086 115 M HA -0.011 4.469 4.480 0.000 0.000 0.261 115 M C 2.089 178.291 176.300 -0.163 0.000 1.067 115 M CA 1.699 56.925 55.300 -0.124 0.000 1.116 115 M CB -0.913 31.642 32.600 -0.075 0.000 1.348 115 M HN 0.386 nan 8.290 nan 0.000 0.407 116 E N -0.833 119.277 120.200 -0.150 0.000 2.175 116 E HA 0.318 4.668 4.350 0.000 0.000 0.195 116 E C 1.048 177.546 176.600 -0.171 0.000 0.934 116 E CA 0.424 56.732 56.400 -0.154 0.000 0.870 116 E CB 0.334 29.974 29.700 -0.101 0.000 0.838 116 E HN 0.504 nan 8.360 nan 0.000 0.474 117 G N 1.243 109.905 108.800 -0.231 0.000 2.627 117 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 117 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 117 G C -0.623 174.222 174.900 -0.091 0.000 1.331 117 G CA -0.182 44.708 45.100 -0.351 0.000 0.891 117 G HN 0.201 nan 8.290 nan 0.000 0.539 118 E N -1.006 119.186 120.200 -0.013 0.000 2.458 118 E HA 0.760 5.111 4.350 0.000 0.000 0.250 118 E C -0.542 176.103 176.600 0.075 0.000 0.883 118 E CA -1.171 55.282 56.400 0.088 0.000 0.868 118 E CB 0.998 30.808 29.700 0.183 0.000 1.593 118 E HN 0.333 nan 8.360 nan 0.000 0.410 119 R N 0.440 120.999 120.500 0.098 0.000 2.494 119 R HA 0.424 4.764 4.340 0.000 0.000 0.305 119 R C -1.027 175.330 176.300 0.096 0.000 0.959 119 R CA -0.812 55.348 56.100 0.101 0.000 0.864 119 R CB 1.707 32.082 30.300 0.125 0.000 1.159 119 R HN 0.332 nan 8.270 nan 0.000 0.446 120 S N 5.418 121.172 115.700 0.091 0.000 2.443 120 S HA 0.202 4.672 4.470 0.000 0.000 0.284 120 S C -2.042 172.645 174.600 0.145 0.000 1.206 120 S CA -0.814 57.461 58.200 0.124 0.000 1.074 120 S CB 0.374 63.674 63.200 0.166 0.000 0.963 120 S HN 0.306 nan 8.310 nan 0.000 0.501 121 P HA 0.035 nan 4.420 nan 0.000 0.270 121 P C 0.643 177.984 177.300 0.068 0.000 1.216 121 P CA 0.240 63.389 63.100 0.081 0.000 0.788 121 P CB 0.248 31.988 31.700 0.067 0.000 0.883 122 N N 0.106 118.835 118.700 0.047 0.000 2.809 122 N HA -0.264 4.476 4.740 0.000 0.000 0.244 122 N C -0.216 175.308 175.510 0.023 0.000 1.018 122 N CA 1.796 54.864 53.050 0.029 0.000 0.917 122 N CB -1.398 37.101 38.487 0.020 0.000 1.130 122 N HN 0.731 nan 8.380 nan 0.000 0.591 123 E N -2.442 117.782 120.200 0.040 0.000 3.435 123 E HA -0.283 4.068 4.350 0.000 0.000 0.312 123 E C 0.545 177.147 176.600 0.003 0.000 0.869 123 E CA 0.838 57.256 56.400 0.031 0.000 1.112 123 E CB -1.360 28.348 29.700 0.014 0.000 1.561 123 E HN 0.642 nan 8.360 nan 0.000 0.417 124 E N -0.582 119.621 120.200 0.004 0.000 2.048 124 E HA -0.198 4.152 4.350 0.000 0.000 0.202 124 E C 0.487 176.921 176.600 -0.275 0.000 1.021 124 E CA 1.969 58.272 56.400 -0.160 0.000 0.825 124 E CB 0.145 29.737 29.700 -0.180 0.000 0.756 124 E HN 0.314 nan 8.360 nan 0.000 0.454 125 Y N -1.006 119.276 120.300 -0.029 0.000 2.732 125 Y HA 0.328 4.878 4.550 0.000 0.000 0.327 125 Y C 0.771 176.633 175.900 -0.064 0.000 1.162 125 Y CA -0.762 57.307 58.100 -0.052 0.000 1.238 125 Y CB 0.393 38.818 38.460 -0.059 0.000 1.443 125 Y HN -0.095 nan 8.280 nan 0.000 0.584 126 T N -2.834 111.779 114.554 0.100 0.000 2.889 126 T HA 0.116 4.466 4.350 0.000 0.000 0.278 126 T C 0.615 175.297 174.700 -0.030 0.000 0.995 126 T CA -0.736 61.346 62.100 -0.031 0.000 0.966 126 T CB 0.721 69.507 68.868 -0.137 0.000 1.237 126 T HN 0.932 nan 8.240 nan 0.000 0.591 127 W N 0.179 121.377 121.300 -0.171 0.000 2.800 127 W HA 0.137 4.797 4.660 0.000 0.000 0.249 127 W C 0.132 176.584 176.519 -0.113 0.000 1.294 127 W CA 0.509 57.776 57.345 -0.131 0.000 1.402 127 W CB -0.467 28.893 29.460 -0.168 0.000 1.126 127 W HN 0.717 nan 8.180 nan 0.000 0.652 128 E N 1.309 121.017 120.200 -0.819 0.000 2.444 128 E HA -0.031 4.319 4.350 0.000 0.000 0.191 128 E C 0.680 176.920 176.600 -0.600 0.000 1.041 128 E CA 0.314 56.113 56.400 -1.003 0.000 0.883 128 E CB 0.080 29.016 29.700 -1.274 0.000 1.024 128 E HN 0.544 nan 8.360 nan 0.000 0.470 129 E N -0.359 119.641 120.200 -0.333 0.000 2.794 129 E HA 0.049 4.399 4.350 0.000 0.000 0.203 129 E C -0.421 176.012 176.600 -0.278 0.000 0.953 129 E CA -0.253 56.010 56.400 -0.228 0.000 1.284 129 E CB 0.191 29.837 29.700 -0.089 0.000 1.077 129 E HN -0.090 nan 8.360 nan 0.000 0.508 130 D N 3.864 124.110 120.400 -0.256 0.000 2.344 130 D HA 0.071 4.711 4.640 0.000 0.000 0.253 130 D C -1.188 174.908 176.300 -0.339 0.000 1.255 130 D CA -2.260 51.520 54.000 -0.367 0.000 0.894 130 D CB 1.427 42.144 40.800 -0.137 0.000 1.067 130 D HN -0.035 nan 8.370 nan 0.000 0.492 131 P HA -0.132 nan 4.420 nan 0.000 0.227 131 P C 1.413 178.608 177.300 -0.175 0.000 1.145 131 P CA 0.666 63.597 63.100 -0.282 0.000 0.769 131 P CB 0.403 31.927 31.700 -0.294 0.000 0.769 132 L N -1.337 119.789 121.223 -0.160 0.000 2.354 132 L HA 0.192 4.532 4.340 0.000 0.000 0.212 132 L C 1.287 178.054 176.870 -0.172 0.000 1.091 132 L CA -0.049 54.745 54.840 -0.077 0.000 0.828 132 L CB -0.578 41.494 42.059 0.022 0.000 0.973 132 L HN -0.137 nan 8.230 nan 0.000 0.461 133 A N 0.717 123.457 122.820 -0.133 0.000 2.566 133 A HA 0.364 4.685 4.320 0.000 0.000 0.245 133 A C 0.707 178.186 177.584 -0.175 0.000 1.056 133 A CA 0.632 52.602 52.037 -0.112 0.000 0.757 133 A CB -0.225 18.760 19.000 -0.024 0.000 0.979 133 A HN 0.299 nan 8.150 nan 0.000 0.508 134 G N 1.112 109.777 108.800 -0.225 0.000 2.531 134 G HA2 0.437 4.397 3.960 0.000 0.000 0.281 134 G HA3 0.437 4.397 3.960 0.000 0.000 0.281 134 G C 1.071 175.906 174.900 -0.108 0.000 1.382 134 G CA -0.298 44.655 45.100 -0.244 0.000 1.045 134 G HN 0.666 nan 8.290 nan 0.000 0.533 135 I N -0.377 120.125 120.570 -0.114 0.000 2.421 135 I HA -0.344 3.826 4.170 0.000 0.000 0.218 135 I C 2.725 178.799 176.117 -0.071 0.000 0.949 135 I CA 1.685 62.932 61.300 -0.089 0.000 1.269 135 I CB -0.629 37.264 38.000 -0.178 0.000 0.974 135 I HN 0.347 nan 8.210 nan 0.000 0.373 136 I N 0.665 121.115 120.570 -0.200 0.000 2.191 136 I HA -0.293 3.878 4.170 0.000 0.000 0.248 136 I C -0.583 175.412 176.117 -0.203 0.000 1.061 136 I CA 2.353 63.450 61.300 -0.337 0.000 1.329 136 I CB -1.177 36.420 38.000 -0.672 0.000 1.024 136 I HN 0.258 nan 8.210 nan 0.000 0.423 137 P HA -0.093 nan 4.420 nan 0.000 0.211 137 P C 1.393 178.817 177.300 0.206 0.000 1.191 137 P CA 1.367 64.495 63.100 0.046 0.000 0.909 137 P CB -0.125 31.616 31.700 0.068 0.000 0.770 138 R N -0.695 119.910 120.500 0.175 0.000 2.174 138 R HA -0.133 4.207 4.340 0.000 0.000 0.253 138 R C 2.041 178.498 176.300 0.262 0.000 1.165 138 R CA 1.923 58.112 56.100 0.149 0.000 0.984 138 R CB -1.835 28.512 30.300 0.077 0.000 0.873 138 R HN 0.288 nan 8.270 nan 0.000 0.456 139 T N 1.816 116.568 114.554 0.331 0.000 2.701 139 T HA -0.050 4.300 4.350 0.000 0.000 0.263 139 T C 2.056 176.857 174.700 0.168 0.000 1.040 139 T CA 1.033 63.298 62.100 0.276 0.000 1.147 139 T CB -0.201 68.725 68.868 0.097 0.000 0.865 139 T HN 0.129 nan 8.240 nan 0.000 0.426 140 L N 0.561 121.874 121.223 0.149 0.000 2.012 140 L HA -0.163 4.177 4.340 0.000 0.000 0.210 140 L C 2.703 179.754 176.870 0.302 0.000 1.073 140 L CA 1.598 56.526 54.840 0.146 0.000 0.748 140 L CB -0.830 41.329 42.059 0.167 0.000 0.891 140 L HN 0.435 nan 8.230 nan 0.000 0.431 141 H N -0.194 119.095 119.070 0.364 0.000 2.489 141 H HA -0.158 4.399 4.556 0.000 0.000 0.295 141 H C 1.995 177.444 175.328 0.201 0.000 1.082 141 H CA 1.264 57.533 56.048 0.369 0.000 1.295 141 H CB 0.451 30.362 29.762 0.248 0.000 1.380 141 H HN 0.349 nan 8.280 nan 0.000 0.548 142 Q N 0.335 120.241 119.800 0.178 0.000 2.259 142 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 142 Q C 2.764 178.770 176.000 0.009 0.000 0.938 142 Q CA 0.229 56.079 55.803 0.078 0.000 0.872 142 Q CB -0.068 28.741 28.738 0.118 0.000 0.971 142 Q HN 0.490 nan 8.270 nan 0.000 0.494 143 I N 0.211 120.745 120.570 -0.060 0.000 2.151 143 I HA -0.305 3.865 4.170 0.000 0.000 0.243 143 I C 1.694 177.642 176.117 -0.282 0.000 1.080 143 I CA 1.261 62.417 61.300 -0.241 0.000 1.339 143 I CB -0.202 37.546 38.000 -0.420 0.000 1.039 143 I HN 0.080 nan 8.210 nan 0.000 0.409 144 F N 0.747 120.646 119.950 -0.086 0.000 2.039 144 F HA -0.221 4.307 4.527 0.000 0.000 0.294 144 F C 2.437 178.241 175.800 0.006 0.000 1.130 144 F CA 1.553 59.559 58.000 0.009 0.000 1.189 144 F CB -0.931 38.104 39.000 0.058 0.000 0.983 144 F HN 0.002 nan 8.300 nan 0.000 0.471 145 E N -0.028 120.242 120.200 0.117 0.000 2.483 145 E HA -0.188 4.162 4.350 0.000 0.000 0.205 145 E C 1.448 178.073 176.600 0.042 0.000 1.075 145 E CA 1.022 57.422 56.400 0.001 0.000 0.889 145 E CB -0.113 29.496 29.700 -0.151 0.000 0.816 145 E HN 0.360 nan 8.360 nan 0.000 0.567 146 K N -1.441 118.999 120.400 0.066 0.000 2.431 146 K HA 0.172 4.492 4.320 0.000 0.000 0.213 146 K C 1.845 178.510 176.600 0.108 0.000 1.258 146 K CA 0.161 56.483 56.287 0.059 0.000 0.845 146 K CB -0.051 32.463 32.500 0.023 0.000 1.498 146 K HN 0.051 nan 8.250 nan 0.000 0.451 147 L N 1.344 122.646 121.223 0.131 0.000 2.083 147 L HA -0.134 4.206 4.340 0.000 0.000 0.209 147 L C 2.414 179.539 176.870 0.425 0.000 1.083 147 L CA 1.178 56.189 54.840 0.286 0.000 0.752 147 L CB -0.802 41.423 42.059 0.277 0.000 0.899 147 L HN 0.293 nan 8.230 nan 0.000 0.433 148 T N -0.572 114.268 114.554 0.476 0.000 2.622 148 T HA -0.246 4.104 4.350 0.000 0.000 0.266 148 T C 1.638 176.433 174.700 0.158 0.000 1.047 148 T CA 1.798 64.086 62.100 0.314 0.000 1.159 148 T CB -0.234 68.814 68.868 0.300 0.000 0.863 148 T HN 0.376 nan 8.240 nan 0.000 0.422 149 D N 1.031 121.508 120.400 0.129 0.000 2.205 149 D HA -0.111 4.529 4.640 0.000 0.000 0.190 149 D C 0.699 177.041 176.300 0.069 0.000 1.002 149 D CA 1.047 55.094 54.000 0.078 0.000 0.848 149 D CB -0.409 40.430 40.800 0.065 0.000 0.975 149 D HN 0.296 nan 8.370 nan 0.000 0.449 150 N N -0.196 118.552 118.700 0.080 0.000 2.453 150 N HA 0.128 4.868 4.740 0.000 0.000 0.253 150 N C 0.346 175.894 175.510 0.064 0.000 1.252 150 N CA 0.231 53.320 53.050 0.066 0.000 0.917 150 N CB 0.611 39.139 38.487 0.068 0.000 1.117 150 N HN 0.056 nan 8.380 nan 0.000 0.442 151 G N 0.938 109.764 108.800 0.043 0.000 2.686 151 G HA2 0.103 4.063 3.960 0.000 0.000 0.280 151 G HA3 0.103 4.063 3.960 0.000 0.000 0.280 151 G C -0.381 174.544 174.900 0.040 0.000 0.666 151 G CA 0.168 45.286 45.100 0.031 0.000 2.114 151 G HN 0.414 nan 8.290 nan 0.000 0.553 152 T N 0.620 115.207 114.554 0.056 0.000 2.876 152 T HA 0.453 4.803 4.350 0.000 0.000 0.289 152 T C -0.594 174.122 174.700 0.027 0.000 1.014 152 T CA -0.676 61.476 62.100 0.087 0.000 0.986 152 T CB 2.739 71.714 68.868 0.178 0.000 1.021 152 T HN 0.398 nan 8.240 nan 0.000 0.458 153 E N 2.105 122.321 120.200 0.028 0.000 2.183 153 E HA 0.648 4.999 4.350 0.000 0.000 0.271 153 E C -1.285 175.351 176.600 0.060 0.000 0.919 153 E CA -0.696 55.664 56.400 -0.067 0.000 0.781 153 E CB 0.953 30.634 29.700 -0.032 0.000 1.140 153 E HN 0.566 nan 8.360 nan 0.000 0.402 154 F N 0.334 120.331 119.950 0.078 0.000 3.215 154 F HA 0.676 5.203 4.527 0.000 0.000 0.326 154 F C -1.348 174.521 175.800 0.115 0.000 1.189 154 F CA -0.847 57.206 58.000 0.087 0.000 0.905 154 F CB 0.978 40.017 39.000 0.064 0.000 1.485 154 F HN 0.288 nan 8.300 nan 0.000 0.508 155 S N 0.505 116.638 115.700 0.722 0.000 2.579 155 S HA 0.672 5.142 4.470 0.000 0.000 0.290 155 S C -1.860 172.931 174.600 0.318 0.000 1.123 155 S CA -0.180 58.329 58.200 0.516 0.000 0.894 155 S CB 0.743 64.131 63.200 0.313 0.000 1.095 155 S HN 1.975 nan 8.310 nan 0.000 0.450 156 V N 0.604 120.632 119.914 0.190 0.000 2.914 156 V HA 0.885 5.006 4.120 0.000 0.000 0.314 156 V C -1.003 175.105 176.094 0.023 0.000 1.084 156 V CA -0.978 61.322 62.300 0.000 0.000 0.963 156 V CB 1.862 33.552 31.823 -0.221 0.000 1.025 156 V HN 1.050 nan 8.190 nan 0.000 0.432 157 K N 1.720 122.109 120.400 -0.017 0.000 2.482 157 K HA 0.874 5.194 4.320 0.000 0.000 0.257 157 K C -1.216 175.348 176.600 -0.060 0.000 0.969 157 K CA -0.734 55.540 56.287 -0.021 0.000 0.842 157 K CB 2.798 35.305 32.500 0.010 0.000 1.359 157 K HN 1.132 nan 8.250 nan 0.000 0.441 158 V N -2.190 117.670 119.914 -0.089 0.000 2.888 158 V HA 0.793 4.913 4.120 0.000 0.000 0.309 158 V C -0.603 175.320 176.094 -0.286 0.000 1.114 158 V CA -0.682 61.506 62.300 -0.186 0.000 0.940 158 V CB 1.722 33.466 31.823 -0.132 0.000 1.021 158 V HN 0.970 nan 8.190 nan 0.000 0.426 159 S N 3.633 119.090 115.700 -0.405 0.000 2.661 159 S HA 0.915 5.385 4.470 0.000 0.000 0.285 159 S C -1.363 172.934 174.600 -0.504 0.000 1.138 159 S CA -0.841 57.146 58.200 -0.354 0.000 0.855 159 S CB 2.111 65.199 63.200 -0.187 0.000 1.136 159 S HN 1.275 nan 8.310 nan 0.000 0.484 160 L N 1.625 122.660 121.223 -0.313 0.000 2.442 160 L HA 0.540 4.880 4.340 0.000 0.000 0.261 160 L C -1.280 175.558 176.870 -0.053 0.000 1.000 160 L CA -0.744 53.969 54.840 -0.212 0.000 0.882 160 L CB 0.869 42.837 42.059 -0.151 0.000 1.207 160 L HN 0.845 nan 8.230 nan 0.000 0.443 161 L N 3.951 125.161 121.223 -0.022 0.000 2.292 161 L HA 0.459 4.799 4.340 0.000 0.000 0.284 161 L C -0.185 176.747 176.870 0.104 0.000 1.065 161 L CA -0.184 54.678 54.840 0.037 0.000 0.806 161 L CB 1.068 43.136 42.059 0.015 0.000 1.175 161 L HN 0.582 nan 8.230 nan 0.000 0.431 162 E N 4.986 125.295 120.200 0.182 0.000 2.234 162 E HA 0.440 4.790 4.350 0.000 0.000 0.266 162 E C -1.236 175.582 176.600 0.364 0.000 0.877 162 E CA -0.653 55.905 56.400 0.263 0.000 0.758 162 E CB 2.921 32.802 29.700 0.301 0.000 1.170 162 E HN 0.436 nan 8.360 nan 0.000 0.415 163 I N 2.811 123.585 120.570 0.340 0.000 2.339 163 I HA 0.249 4.419 4.170 0.000 0.000 0.290 163 I C -1.082 175.303 176.117 0.446 0.000 0.994 163 I CA -0.669 60.852 61.300 0.367 0.000 1.191 163 I CB 0.784 38.957 38.000 0.289 0.000 1.343 163 I HN 0.490 nan 8.210 nan 0.000 0.458 164 Y N 6.558 127.130 120.300 0.453 0.000 2.488 164 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 164 Y C 0.418 176.503 175.900 0.310 0.000 1.013 164 Y CA -0.724 57.612 58.100 0.393 0.000 1.304 164 Y CB 0.778 39.543 38.460 0.509 0.000 1.098 164 Y HN 0.743 nan 8.280 nan 0.000 0.498 165 N N 3.210 121.788 118.700 -0.202 0.000 2.862 165 N HA -0.189 4.551 4.740 0.000 0.000 0.248 165 N C -0.883 174.638 175.510 0.019 0.000 1.116 165 N CA 1.123 54.103 53.050 -0.116 0.000 0.727 165 N CB -0.469 37.987 38.487 -0.051 0.000 1.083 165 N HN 0.727 nan 8.380 nan 0.000 0.555 166 E N -1.487 118.739 120.200 0.043 0.000 2.442 166 E HA -0.219 4.131 4.350 0.000 0.000 0.256 166 E C -0.941 175.666 176.600 0.010 0.000 1.095 166 E CA 1.222 57.637 56.400 0.026 0.000 0.747 166 E CB -1.565 28.137 29.700 0.004 0.000 1.310 166 E HN 0.736 nan 8.360 nan 0.000 0.396 167 E N 0.064 120.288 120.200 0.040 0.000 2.246 167 E HA 0.330 4.681 4.350 0.000 0.000 0.266 167 E C -0.309 176.130 176.600 -0.269 0.000 0.880 167 E CA -1.016 55.321 56.400 -0.104 0.000 0.762 167 E CB 1.418 31.122 29.700 0.005 0.000 1.180 167 E HN -0.123 nan 8.360 nan 0.000 0.416 168 L N 2.674 123.661 121.223 -0.393 0.000 2.418 168 L HA 0.448 4.788 4.340 0.000 0.000 0.265 168 L C -0.475 176.005 176.870 -0.650 0.000 1.143 168 L CA 0.274 54.918 54.840 -0.326 0.000 0.809 168 L CB -0.188 41.758 42.059 -0.189 0.000 1.124 168 L HN 0.499 nan 8.230 nan 0.000 0.456 169 F N 0.671 120.667 119.950 0.076 0.000 2.607 169 F HA 0.218 4.745 4.527 0.000 0.000 0.322 169 F C -0.249 175.580 175.800 0.047 0.000 1.176 169 F CA -1.033 57.009 58.000 0.070 0.000 0.977 169 F CB 1.861 40.935 39.000 0.124 0.000 1.242 169 F HN 0.333 nan 8.300 nan 0.000 0.465 170 D N 4.202 124.710 120.400 0.181 0.000 2.428 170 D HA 0.202 4.842 4.640 0.000 0.000 0.221 170 D C 0.547 176.901 176.300 0.090 0.000 1.123 170 D CA -0.076 53.979 54.000 0.092 0.000 0.869 170 D CB 1.039 41.865 40.800 0.043 0.000 1.032 170 D HN 0.419 nan 8.370 nan 0.000 0.506 171 L N 3.668 124.939 121.223 0.080 0.000 2.552 171 L HA 0.037 4.378 4.340 0.000 0.000 0.227 171 L C 1.593 178.473 176.870 0.017 0.000 1.146 171 L CA 0.664 55.539 54.840 0.059 0.000 0.858 171 L CB -0.189 41.920 42.059 0.084 0.000 0.969 171 L HN 0.569 nan 8.230 nan 0.000 0.451 172 L N -1.270 119.948 121.223 -0.007 0.000 2.362 172 L HA 0.058 4.398 4.340 0.000 0.000 0.204 172 L C 1.240 178.101 176.870 -0.015 0.000 1.060 172 L CA 0.018 54.844 54.840 -0.024 0.000 0.827 172 L CB -0.284 41.738 42.059 -0.061 0.000 1.027 172 L HN 0.320 nan 8.230 nan 0.000 0.474 173 N N 3.534 122.229 118.700 -0.010 0.000 2.276 173 N HA -0.086 4.654 4.740 0.000 0.000 0.279 173 N C -1.961 173.550 175.510 0.002 0.000 1.379 173 N CA -0.596 52.453 53.050 -0.002 0.000 0.886 173 N CB 0.901 39.392 38.487 0.006 0.000 1.199 173 N HN 0.040 nan 8.380 nan 0.000 0.493 174 P HA 0.132 nan 4.420 nan 0.000 0.262 174 P C 0.393 177.695 177.300 0.003 0.000 1.304 174 P CA -0.037 63.063 63.100 -0.000 0.000 0.859 174 P CB 0.621 32.320 31.700 -0.001 0.000 1.310 175 S N -1.130 114.573 115.700 0.006 0.000 2.439 175 S HA 0.087 4.557 4.470 0.000 0.000 0.224 175 S C 0.931 175.536 174.600 0.008 0.000 1.029 175 S CA 0.338 58.543 58.200 0.008 0.000 0.946 175 S CB -0.060 63.145 63.200 0.009 0.000 0.797 175 S HN 0.231 nan 8.310 nan 0.000 0.504 176 S N 1.114 116.820 115.700 0.011 0.000 2.513 176 S HA 0.433 4.903 4.470 0.000 0.000 0.299 176 S C -0.142 174.466 174.600 0.014 0.000 1.087 176 S CA -0.655 57.553 58.200 0.013 0.000 1.012 176 S CB 1.549 64.760 63.200 0.019 0.000 1.044 176 S HN 0.402 nan 8.310 nan 0.000 0.485 177 D N 2.011 122.417 120.400 0.010 0.000 1.719 177 D HA -0.056 4.584 4.640 0.000 0.000 0.251 177 D C 1.358 177.668 176.300 0.017 0.000 1.082 177 D CA 1.205 55.206 54.000 0.002 0.000 0.933 177 D CB -0.279 40.516 40.800 -0.008 0.000 1.408 177 D HN 0.768 nan 8.370 nan 0.000 0.475 178 V N -4.606 115.313 119.914 0.008 0.000 3.497 178 V HA 0.194 4.314 4.120 0.000 0.000 0.272 178 V C 1.704 177.871 176.094 0.122 0.000 1.474 178 V CA 0.370 62.690 62.300 0.034 0.000 1.025 178 V CB -0.186 31.570 31.823 -0.112 0.000 0.820 178 V HN 0.472 nan 8.190 nan 0.000 0.437 179 S N 1.441 117.184 115.700 0.072 0.000 2.399 179 S HA -0.081 4.389 4.470 0.000 0.000 0.231 179 S C 0.819 175.523 174.600 0.173 0.000 1.022 179 S CA 1.077 59.346 58.200 0.114 0.000 0.983 179 S CB -0.599 62.629 63.200 0.047 0.000 0.803 179 S HN 0.796 nan 8.310 nan 0.000 0.480 180 E N 3.338 123.611 120.200 0.122 0.000 2.168 180 E HA 0.037 4.387 4.350 0.000 0.000 0.254 180 E C -0.071 176.555 176.600 0.044 0.000 1.228 180 E CA 0.140 56.584 56.400 0.073 0.000 0.956 180 E CB -0.122 29.608 29.700 0.049 0.000 1.031 180 E HN 0.572 nan 8.360 nan 0.000 0.441 181 R N 2.383 122.842 120.500 -0.068 0.000 2.459 181 R HA 0.485 4.825 4.340 0.000 0.000 0.281 181 R C 0.193 176.370 176.300 -0.205 0.000 1.050 181 R CA -0.718 55.182 56.100 -0.332 0.000 1.055 181 R CB 0.703 30.748 30.300 -0.424 0.000 1.045 181 R HN 0.212 nan 8.270 nan 0.000 0.495 182 L N 1.221 122.306 121.223 -0.230 0.000 2.490 182 L HA 0.242 4.582 4.340 0.000 0.000 0.245 182 L C 0.305 177.075 176.870 -0.167 0.000 1.185 182 L CA -0.776 53.983 54.840 -0.135 0.000 0.813 182 L CB 0.498 42.496 42.059 -0.101 0.000 1.233 182 L HN 0.616 nan 8.230 nan 0.000 0.489 183 Q N 0.353 120.059 119.800 -0.156 0.000 2.353 183 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 183 Q C -1.242 174.421 176.000 -0.561 0.000 1.045 183 Q CA -0.586 55.008 55.803 -0.348 0.000 0.811 183 Q CB 2.725 31.258 28.738 -0.343 0.000 1.305 183 Q HN 0.436 nan 8.270 nan 0.000 0.447 184 M N 3.005 122.184 119.600 -0.702 0.000 2.205 184 M HA 0.527 5.008 4.480 0.000 0.000 0.344 184 M C -1.620 174.226 176.300 -0.756 0.000 1.085 184 M CA -0.347 54.627 55.300 -0.544 0.000 1.001 184 M CB 0.702 33.139 32.600 -0.271 0.000 1.626 184 M HN 0.664 nan 8.290 nan 0.000 0.442 185 F N 0.272 120.215 119.950 -0.011 0.000 2.599 185 F HA 0.380 4.908 4.527 0.000 0.000 0.311 185 F C -0.171 175.624 175.800 -0.007 0.000 1.076 185 F CA -1.189 56.807 58.000 -0.007 0.000 0.937 185 F CB 1.239 40.234 39.000 -0.008 0.000 1.282 185 F HN 0.489 nan 8.300 nan 0.000 0.460 186 D N 0.120 120.623 120.400 0.171 0.000 2.362 186 D HA 0.108 4.748 4.640 0.000 0.000 0.242 186 D C -0.855 175.500 176.300 0.092 0.000 1.132 186 D CA -0.104 53.952 54.000 0.093 0.000 0.907 186 D CB 0.578 41.416 40.800 0.063 0.000 1.195 186 D HN 0.317 nan 8.370 nan 0.000 0.429 187 D N 0.478 120.910 120.400 0.054 0.000 2.280 187 D HA 0.109 4.749 4.640 0.000 0.000 0.243 187 D C -1.544 174.769 176.300 0.021 0.000 1.129 187 D CA -2.146 51.877 54.000 0.037 0.000 0.848 187 D CB 1.488 42.303 40.800 0.025 0.000 1.107 187 D HN 0.104 nan 8.370 nan 0.000 0.471 188 P HA -0.014 nan 4.420 nan 0.000 0.225 188 P C 1.090 178.392 177.300 0.002 0.000 1.156 188 P CA 0.465 63.569 63.100 0.006 0.000 0.787 188 P CB 0.892 32.591 31.700 -0.002 0.000 0.802 189 R N 1.237 121.738 120.500 0.002 0.000 2.234 189 R HA -0.046 4.294 4.340 0.000 0.000 0.209 189 R C 1.208 177.507 176.300 -0.000 0.000 1.077 189 R CA 1.198 57.298 56.100 -0.000 0.000 0.866 189 R CB -1.097 29.204 30.300 0.001 0.000 0.764 189 R HN 0.334 nan 8.270 nan 0.000 0.459 190 N N 3.014 121.713 118.700 -0.001 0.000 2.414 190 N HA 0.067 4.808 4.740 0.000 0.000 0.256 190 N C -0.951 174.553 175.510 -0.008 0.000 1.029 190 N CA -0.383 52.664 53.050 -0.005 0.000 0.948 190 N CB 1.184 39.667 38.487 -0.008 0.000 1.102 190 N HN 0.213 nan 8.380 nan 0.000 0.496 191 K N 1.994 122.388 120.400 -0.010 0.000 2.542 191 K HA -0.145 4.176 4.320 0.000 0.000 0.276 191 K C 0.677 177.258 176.600 -0.031 0.000 0.963 191 K CA 0.113 56.392 56.287 -0.013 0.000 0.975 191 K CB 0.590 33.083 32.500 -0.012 0.000 0.901 191 K HN 0.842 nan 8.250 nan 0.000 0.506 192 R N -1.326 119.152 120.500 -0.038 0.000 3.922 192 R HA -0.169 4.171 4.340 0.000 0.000 0.447 192 R C -0.247 176.015 176.300 -0.064 0.000 1.035 192 R CA 1.225 57.280 56.100 -0.075 0.000 1.289 192 R CB -2.370 27.854 30.300 -0.126 0.000 1.906 192 R HN 0.845 nan 8.270 nan 0.000 0.540 193 G N 0.132 108.913 108.800 -0.031 0.000 2.491 193 G HA2 0.664 4.624 3.960 0.000 0.000 0.327 193 G HA3 0.664 4.624 3.960 0.000 0.000 0.327 193 G C -0.257 174.645 174.900 0.003 0.000 1.189 193 G CA -0.288 44.801 45.100 -0.018 0.000 0.956 193 G HN 0.869 nan 8.290 nan 0.000 0.491 194 V N -1.505 118.415 119.914 0.010 0.000 2.962 194 V HA 0.789 4.909 4.120 0.000 0.000 0.313 194 V C -0.851 175.271 176.094 0.047 0.000 1.099 194 V CA -1.174 61.143 62.300 0.028 0.000 0.971 194 V CB 1.798 33.624 31.823 0.006 0.000 1.028 194 V HN 0.608 nan 8.190 nan 0.000 0.430 195 I N 4.002 124.631 120.570 0.097 0.000 2.339 195 I HA 0.482 4.652 4.170 0.000 0.000 0.290 195 I C -0.335 175.864 176.117 0.136 0.000 0.994 195 I CA -0.349 61.028 61.300 0.128 0.000 1.191 195 I CB 1.774 39.877 38.000 0.172 0.000 1.343 195 I HN 0.583 nan 8.210 nan 0.000 0.458 196 I N 7.370 127.985 120.570 0.076 0.000 2.317 196 I HA 0.132 4.302 4.170 0.000 0.000 0.286 196 I C 0.551 176.708 176.117 0.068 0.000 1.119 196 I CA -0.429 60.894 61.300 0.037 0.000 1.228 196 I CB 0.067 38.065 38.000 -0.004 0.000 1.476 196 I HN 0.472 nan 8.210 nan 0.000 0.514 197 K N 5.415 125.904 120.400 0.148 0.000 2.405 197 K HA -0.009 4.311 4.320 0.000 0.000 0.273 197 K C 1.085 177.731 176.600 0.077 0.000 1.116 197 K CA 1.091 57.480 56.287 0.170 0.000 1.155 197 K CB -0.042 32.666 32.500 0.346 0.000 0.858 197 K HN 0.863 nan 8.250 nan 0.000 0.477 198 G N 3.677 112.510 108.800 0.054 0.000 2.147 198 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 198 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 198 G C -0.085 174.824 174.900 0.015 0.000 1.005 198 G CA -0.103 45.016 45.100 0.031 0.000 0.713 198 G HN 0.578 nan 8.290 nan 0.000 0.515 199 L N 0.752 121.983 121.223 0.012 0.000 2.380 199 L HA 0.351 4.691 4.340 0.000 0.000 0.273 199 L C 0.146 177.011 176.870 -0.008 0.000 1.138 199 L CA -0.080 54.758 54.840 -0.003 0.000 0.832 199 L CB 0.648 42.701 42.059 -0.010 0.000 1.124 199 L HN 0.155 nan 8.230 nan 0.000 0.454 200 E N 4.317 124.507 120.200 -0.017 0.000 2.259 200 E HA 0.216 4.566 4.350 0.000 0.000 0.281 200 E C -0.855 175.718 176.600 -0.045 0.000 1.027 200 E CA -0.239 56.148 56.400 -0.023 0.000 0.838 200 E CB 1.160 30.847 29.700 -0.020 0.000 1.066 200 E HN 0.496 nan 8.360 nan 0.000 0.401 201 E N 2.985 123.164 120.200 -0.034 0.000 2.207 201 E HA 0.320 4.671 4.350 0.000 0.000 0.250 201 E C -0.260 176.318 176.600 -0.037 0.000 0.890 201 E CA -0.438 55.934 56.400 -0.046 0.000 0.749 201 E CB 1.115 30.802 29.700 -0.022 0.000 1.193 201 E HN 0.307 nan 8.360 nan 0.000 0.423 202 I N 1.969 122.504 120.570 -0.058 0.000 2.779 202 I HA 0.007 4.177 4.170 0.000 0.000 0.285 202 I C 0.280 176.366 176.117 -0.052 0.000 1.134 202 I CA 0.559 61.830 61.300 -0.048 0.000 1.398 202 I CB 0.933 38.901 38.000 -0.053 0.000 1.404 202 I HN 0.390 nan 8.210 nan 0.000 0.587 203 T N 5.175 119.679 114.554 -0.084 0.000 2.788 203 T HA 0.326 4.676 4.350 0.000 0.000 0.296 203 T C -0.269 174.247 174.700 -0.308 0.000 1.009 203 T CA -0.503 61.508 62.100 -0.149 0.000 0.949 203 T CB 0.847 69.643 68.868 -0.120 0.000 0.946 203 T HN 0.169 nan 8.240 nan 0.000 0.453 204 V N 4.876 124.732 119.914 -0.097 0.000 2.299 204 V HA 0.106 4.226 4.120 0.000 0.000 0.255 204 V C 1.010 177.251 176.094 0.244 0.000 1.100 204 V CA -0.247 62.084 62.300 0.053 0.000 0.938 204 V CB -0.756 31.209 31.823 0.237 0.000 1.139 204 V HN 0.945 nan 8.190 nan 0.000 0.490 205 H N 2.876 122.112 119.070 0.277 0.000 2.387 205 H HA -0.062 4.494 4.556 0.000 0.000 0.299 205 H C 0.795 176.221 175.328 0.162 0.000 1.090 205 H CA 1.446 57.636 56.048 0.237 0.000 1.332 205 H CB 0.098 29.930 29.762 0.117 0.000 1.386 205 H HN 0.785 nan 8.280 nan 0.000 0.516 206 N N -0.922 117.807 118.700 0.050 0.000 2.308 206 N HA 0.108 4.848 4.740 0.000 0.000 0.283 206 N C -0.091 175.035 175.510 -0.641 0.000 1.105 206 N CA -0.934 51.855 53.050 -0.434 0.000 0.840 206 N CB 1.855 40.248 38.487 -0.158 0.000 1.633 206 N HN -0.156 nan 8.380 nan 0.000 0.476 207 K N 0.228 119.894 120.400 -1.223 0.000 2.521 207 K HA -0.206 4.114 4.320 0.000 0.000 0.198 207 K C -0.526 176.184 176.600 0.184 0.000 1.046 207 K CA 1.361 57.414 56.287 -0.390 0.000 0.931 207 K CB -0.291 32.092 32.500 -0.195 0.000 0.764 207 K HN 0.662 nan 8.250 nan 0.000 0.487 208 D N -0.071 120.377 120.400 0.080 0.000 2.368 208 D HA 0.016 4.656 4.640 0.000 0.000 0.218 208 D C 0.596 177.012 176.300 0.194 0.000 1.112 208 D CA 0.134 54.270 54.000 0.227 0.000 0.834 208 D CB 0.564 41.444 40.800 0.134 0.000 0.953 208 D HN 0.383 nan 8.370 nan 0.000 0.505 209 E N 0.087 120.375 120.200 0.146 0.000 2.372 209 E HA 0.002 4.352 4.350 0.000 0.000 0.201 209 E C 2.134 178.766 176.600 0.053 0.000 0.938 209 E CA 0.001 56.466 56.400 0.108 0.000 0.944 209 E CB 0.793 30.560 29.700 0.111 0.000 0.937 209 E HN -0.053 nan 8.360 nan 0.000 0.495 210 V N 1.601 121.549 119.914 0.057 0.000 2.225 210 V HA -0.376 3.744 4.120 0.000 0.000 0.252 210 V C 2.114 178.012 176.094 -0.327 0.000 1.055 210 V CA 2.471 64.698 62.300 -0.121 0.000 1.032 210 V CB -0.816 30.864 31.823 -0.237 0.000 0.655 210 V HN 0.328 nan 8.190 nan 0.000 0.458 211 Y N 1.201 121.060 120.300 -0.735 0.000 2.096 211 Y HA -0.361 4.189 4.550 0.000 0.000 0.278 211 Y C 2.935 178.668 175.900 -0.279 0.000 1.192 211 Y CA 2.712 60.401 58.100 -0.684 0.000 1.143 211 Y CB -0.462 37.453 38.460 -0.909 0.000 0.963 211 Y HN 0.528 nan 8.280 nan 0.000 0.505 212 Q N -0.010 119.698 119.800 -0.153 0.000 2.119 212 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 212 Q C 2.231 178.126 176.000 -0.175 0.000 0.972 212 Q CA 2.078 57.797 55.803 -0.139 0.000 0.847 212 Q CB -0.778 27.958 28.738 -0.002 0.000 0.903 212 Q HN 0.651 nan 8.270 nan 0.000 0.433 213 I N 1.266 121.756 120.570 -0.134 0.000 2.194 213 I HA -0.331 3.839 4.170 0.000 0.000 0.246 213 I C 2.405 178.457 176.117 -0.109 0.000 1.093 213 I CA 1.328 62.577 61.300 -0.085 0.000 1.355 213 I CB -0.191 37.790 38.000 -0.031 0.000 1.046 213 I HN 0.208 nan 8.210 nan 0.000 0.413 214 L N -0.515 120.579 121.223 -0.216 0.000 2.049 214 L HA -0.146 4.194 4.340 0.000 0.000 0.203 214 L C 2.399 179.114 176.870 -0.259 0.000 1.074 214 L CA 1.172 55.882 54.840 -0.218 0.000 0.749 214 L CB -0.852 41.016 42.059 -0.319 0.000 0.907 214 L HN 0.167 nan 8.230 nan 0.000 0.439 215 E N 0.460 120.403 120.200 -0.429 0.000 2.187 215 E HA -0.302 4.048 4.350 0.000 0.000 0.199 215 E C 2.011 178.520 176.600 -0.152 0.000 1.004 215 E CA 1.480 57.691 56.400 -0.316 0.000 0.813 215 E CB 0.094 29.596 29.700 -0.329 0.000 0.736 215 E HN 0.197 nan 8.360 nan 0.000 0.468 216 K N -0.288 120.036 120.400 -0.126 0.000 1.965 216 K HA -0.095 4.225 4.320 0.000 0.000 0.214 216 K C 1.991 178.563 176.600 -0.047 0.000 1.046 216 K CA 1.600 57.846 56.287 -0.068 0.000 0.944 216 K CB -0.871 31.598 32.500 -0.052 0.000 0.726 216 K HN 0.167 nan 8.250 nan 0.000 0.441 217 G N 0.015 108.795 108.800 -0.034 0.000 2.475 217 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 217 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 217 G C 1.585 176.481 174.900 -0.008 0.000 1.125 217 G CA 1.276 46.373 45.100 -0.005 0.000 0.755 217 G HN 0.455 nan 8.290 nan 0.000 0.565 218 A N 1.075 123.876 122.820 -0.032 0.000 1.948 218 A HA 0.149 4.469 4.320 0.000 0.000 0.220 218 A C 2.780 180.350 177.584 -0.024 0.000 1.177 218 A CA 2.472 54.491 52.037 -0.029 0.000 0.636 218 A CB -0.781 18.186 19.000 -0.056 0.000 0.815 218 A HN 0.814 nan 8.150 nan 0.000 0.449 219 A N -0.427 122.374 122.820 -0.032 0.000 1.821 219 A HA -0.130 4.190 4.320 0.000 0.000 0.215 219 A C 2.061 179.622 177.584 -0.037 0.000 1.214 219 A CA 1.946 53.964 52.037 -0.032 0.000 0.608 219 A CB -0.729 18.252 19.000 -0.032 0.000 0.862 219 A HN 0.455 nan 8.150 nan 0.000 0.448 220 K N -0.738 119.641 120.400 -0.035 0.000 2.144 220 K HA -0.262 4.058 4.320 0.000 0.000 0.209 220 K C 2.259 178.819 176.600 -0.066 0.000 1.047 220 K CA 1.975 58.234 56.287 -0.046 0.000 0.927 220 K CB -0.153 32.333 32.500 -0.024 0.000 0.716 220 K HN 0.415 nan 8.250 nan 0.000 0.454 221 R N -0.353 120.132 120.500 -0.024 0.000 2.096 221 R HA -0.122 4.218 4.340 0.000 0.000 0.229 221 R C 2.137 178.398 176.300 -0.066 0.000 1.134 221 R CA 2.476 58.582 56.100 0.010 0.000 0.917 221 R CB -0.735 29.603 30.300 0.063 0.000 0.832 221 R HN 0.194 nan 8.270 nan 0.000 0.430 222 T N -0.066 114.462 114.554 -0.044 0.000 2.668 222 T HA -0.261 4.090 4.350 0.000 0.000 0.265 222 T C 1.712 176.338 174.700 -0.124 0.000 1.041 222 T CA 2.285 64.347 62.100 -0.063 0.000 1.160 222 T CB -0.704 68.139 68.868 -0.043 0.000 0.857 222 T HN 0.585 nan 8.240 nan 0.000 0.455 223 T N 0.943 115.412 114.554 -0.140 0.000 2.915 223 T HA 0.171 4.521 4.350 0.000 0.000 0.269 223 T C 2.297 176.829 174.700 -0.280 0.000 1.071 223 T CA 0.908 62.907 62.100 -0.167 0.000 1.132 223 T CB -0.448 68.340 68.868 -0.132 0.000 0.878 223 T HN 0.453 nan 8.240 nan 0.000 0.479 224 A N 1.837 124.418 122.820 -0.398 0.000 1.897 224 A HA 0.403 4.723 4.320 0.000 0.000 0.215 224 A C 2.749 179.861 177.584 -0.787 0.000 1.181 224 A CA 1.405 52.975 52.037 -0.778 0.000 0.620 224 A CB -1.234 17.088 19.000 -1.131 0.000 0.821 224 A HN 0.582 nan 8.150 nan 0.000 0.443 225 A N -0.646 121.912 122.820 -0.437 0.000 2.019 225 A HA -0.115 4.205 4.320 0.000 0.000 0.219 225 A C 2.370 179.838 177.584 -0.194 0.000 1.164 225 A CA 2.424 54.339 52.037 -0.204 0.000 0.644 225 A CB -1.061 17.918 19.000 -0.035 0.000 0.805 225 A HN 0.701 nan 8.150 nan 0.000 0.449 226 T N -2.473 111.959 114.554 -0.203 0.000 3.054 226 T HA 0.127 4.478 4.350 0.000 0.000 0.259 226 T C 1.766 176.355 174.700 -0.184 0.000 1.092 226 T CA 0.789 62.797 62.100 -0.154 0.000 1.121 226 T CB -0.261 68.542 68.868 -0.109 0.000 0.912 226 T HN 0.281 nan 8.240 nan 0.000 0.489 227 L N -0.249 120.808 121.223 -0.276 0.000 2.044 227 L HA 0.291 4.631 4.340 0.000 0.000 0.205 227 L C 0.627 177.336 176.870 -0.269 0.000 1.075 227 L CA 1.131 55.809 54.840 -0.271 0.000 0.747 227 L CB -0.082 41.767 42.059 -0.349 0.000 0.903 227 L HN 0.441 nan 8.230 nan 0.000 0.435 228 M N -1.296 118.062 119.600 -0.402 0.000 2.591 228 M HA 0.287 4.767 4.480 0.000 0.000 0.306 228 M C -0.608 175.546 176.300 -0.243 0.000 1.190 228 M CA -0.342 54.742 55.300 -0.360 0.000 0.889 228 M CB 1.532 33.722 32.600 -0.683 0.000 1.728 228 M HN -0.046 nan 8.290 nan 0.000 0.458 229 N N 1.303 119.975 118.700 -0.047 0.000 2.497 229 N HA 0.401 5.141 4.740 0.000 0.000 0.268 229 N C 0.231 175.819 175.510 0.131 0.000 1.171 229 N CA 0.071 53.149 53.050 0.047 0.000 0.948 229 N CB 0.722 39.251 38.487 0.071 0.000 1.069 229 N HN 1.004 nan 8.380 nan 0.000 0.460 230 A N 1.215 124.084 122.820 0.083 0.000 2.704 230 A HA -0.298 4.022 4.320 0.000 0.000 0.299 230 A C 0.934 178.605 177.584 0.144 0.000 1.507 230 A CA 0.898 52.986 52.037 0.086 0.000 0.776 230 A CB -2.476 16.562 19.000 0.064 0.000 1.027 230 A HN 0.943 nan 8.150 nan 0.000 0.475 231 Y N 1.379 121.658 120.300 -0.036 0.000 2.030 231 Y HA -0.382 4.168 4.550 0.000 0.000 0.272 231 Y C 2.587 178.495 175.900 0.015 0.000 1.185 231 Y CA 3.263 61.320 58.100 -0.072 0.000 1.120 231 Y CB -0.311 37.985 38.460 -0.273 0.000 0.955 231 Y HN 0.780 nan 8.280 nan 0.000 0.495 232 S N -0.121 115.538 115.700 -0.068 0.000 2.369 232 S HA -0.310 4.160 4.470 0.000 0.000 0.225 232 S C 1.979 176.479 174.600 -0.166 0.000 1.043 232 S CA 1.884 59.995 58.200 -0.149 0.000 1.074 232 S CB -1.207 61.968 63.200 -0.042 0.000 0.962 232 S HN 0.563 nan 8.310 nan 0.000 0.433 233 S N 2.398 118.041 115.700 -0.095 0.000 2.382 233 S HA -0.041 4.430 4.470 0.000 0.000 0.228 233 S C 1.805 176.319 174.600 -0.143 0.000 1.027 233 S CA 0.950 59.087 58.200 -0.104 0.000 0.991 233 S CB -0.345 62.818 63.200 -0.062 0.000 0.823 233 S HN 0.529 nan 8.310 nan 0.000 0.469 234 R N 1.593 122.030 120.500 -0.106 0.000 2.300 234 R HA 0.203 4.543 4.340 0.000 0.000 0.199 234 R C 0.858 176.988 176.300 -0.284 0.000 0.920 234 R CA 0.323 56.341 56.100 -0.137 0.000 1.046 234 R CB -0.096 30.211 30.300 0.011 0.000 0.984 234 R HN 0.518 nan 8.270 nan 0.000 0.493 235 S N 0.304 115.795 115.700 -0.348 0.000 2.738 235 S HA 0.353 4.823 4.470 0.000 0.000 0.284 235 S C -0.254 174.031 174.600 -0.525 0.000 1.146 235 S CA -0.738 57.210 58.200 -0.419 0.000 0.997 235 S CB 1.313 64.155 63.200 -0.597 0.000 1.081 235 S HN 0.158 nan 8.310 nan 0.000 0.553 236 H N 0.495 119.545 119.070 -0.034 0.000 2.782 236 H HA 0.497 5.053 4.556 0.000 0.000 0.347 236 H C -1.056 174.297 175.328 0.040 0.000 1.038 236 H CA -0.641 55.418 56.048 0.017 0.000 1.255 236 H CB 1.694 31.489 29.762 0.055 0.000 1.623 236 H HN 0.775 nan 8.280 nan 0.000 0.525 237 S N 1.867 117.655 115.700 0.146 0.000 2.498 237 S HA 0.456 4.926 4.470 0.000 0.000 0.317 237 S C -0.011 174.664 174.600 0.124 0.000 1.090 237 S CA -0.861 57.414 58.200 0.125 0.000 1.089 237 S CB 1.726 64.986 63.200 0.101 0.000 0.997 237 S HN 0.278 nan 8.310 nan 0.000 0.470 238 V N 4.043 124.017 119.914 0.100 0.000 2.311 238 V HA 0.400 4.521 4.120 0.000 0.000 0.275 238 V C -0.793 175.338 176.094 0.061 0.000 1.022 238 V CA -0.592 61.745 62.300 0.061 0.000 0.830 238 V CB -0.005 31.832 31.823 0.023 0.000 1.012 238 V HN 0.878 nan 8.190 nan 0.000 0.452 239 F N 3.952 123.881 119.950 -0.036 0.000 2.391 239 F HA 0.585 5.112 4.527 0.000 0.000 0.359 239 F C 0.573 176.338 175.800 -0.060 0.000 1.122 239 F CA 0.076 58.051 58.000 -0.041 0.000 1.120 239 F CB 1.175 40.148 39.000 -0.045 0.000 1.142 239 F HN 0.434 nan 8.300 nan 0.000 0.483 240 S N 5.297 120.894 115.700 -0.172 0.000 2.478 240 S HA 0.545 5.015 4.470 0.000 0.000 0.312 240 S C -0.962 173.597 174.600 -0.068 0.000 1.094 240 S CA -0.747 57.417 58.200 -0.060 0.000 1.081 240 S CB 1.676 64.819 63.200 -0.095 0.000 1.007 240 S HN 0.578 nan 8.310 nan 0.000 0.475 241 V N 3.945 123.880 119.914 0.035 0.000 2.417 241 V HA 0.696 4.816 4.120 0.000 0.000 0.291 241 V C -0.664 175.384 176.094 -0.075 0.000 1.024 241 V CA 0.018 62.321 62.300 0.005 0.000 0.861 241 V CB 1.411 33.276 31.823 0.070 0.000 0.985 241 V HN 0.847 nan 8.190 nan 0.000 0.436 242 T N 8.588 123.074 114.554 -0.114 0.000 2.770 242 T HA 0.622 4.972 4.350 0.000 0.000 0.283 242 T C -0.337 174.216 174.700 -0.245 0.000 0.988 242 T CA -0.048 61.940 62.100 -0.187 0.000 0.957 242 T CB 0.854 69.604 68.868 -0.197 0.000 0.930 242 T HN 0.626 nan 8.240 nan 0.000 0.443 243 I N 3.370 123.771 120.570 -0.281 0.000 2.362 243 I HA 0.342 4.512 4.170 0.000 0.000 0.289 243 I C -0.029 175.923 176.117 -0.274 0.000 0.994 243 I CA -0.931 60.217 61.300 -0.253 0.000 1.158 243 I CB 0.930 38.789 38.000 -0.236 0.000 1.315 243 I HN 0.485 nan 8.210 nan 0.000 0.451 244 H N 7.588 126.666 119.070 0.014 0.000 2.581 244 H HA 0.524 5.081 4.556 0.000 0.000 0.308 244 H C -0.731 174.658 175.328 0.102 0.000 1.040 244 H CA -0.397 55.681 56.048 0.050 0.000 1.231 244 H CB 1.500 31.300 29.762 0.064 0.000 1.396 244 H HN 0.476 nan 8.280 nan 0.000 0.467 245 M N 2.689 122.394 119.600 0.176 0.000 2.227 245 M HA 0.241 4.722 4.480 0.000 0.000 0.335 245 M C 0.444 176.821 176.300 0.128 0.000 1.053 245 M CA -0.416 54.983 55.300 0.164 0.000 0.973 245 M CB 2.213 34.870 32.600 0.095 0.000 1.623 245 M HN 0.302 nan 8.290 nan 0.000 0.434 246 K N 2.595 123.072 120.400 0.128 0.000 3.122 246 K HA 0.212 4.532 4.320 0.000 0.000 0.193 246 K C -0.065 176.577 176.600 0.069 0.000 1.141 246 K CA -0.184 56.151 56.287 0.079 0.000 0.975 246 K CB 0.561 33.099 32.500 0.062 0.000 1.173 246 K HN 0.697 nan 8.250 nan 0.000 0.546 247 E N 0.348 120.592 120.200 0.073 0.000 2.504 247 E HA -0.062 4.288 4.350 0.000 0.000 0.266 247 E C -0.827 175.797 176.600 0.041 0.000 1.239 247 E CA 0.910 57.348 56.400 0.063 0.000 1.064 247 E CB 0.535 30.267 29.700 0.053 0.000 0.996 247 E HN 0.284 nan 8.360 nan 0.000 0.479 248 T N 2.020 116.596 114.554 0.036 0.000 3.888 248 T HA 0.096 4.446 4.350 0.000 0.000 0.274 248 T C -0.859 173.855 174.700 0.024 0.000 0.639 248 T CA -0.434 61.681 62.100 0.025 0.000 1.047 248 T CB 0.630 69.510 68.868 0.019 0.000 1.111 248 T HN 0.540 nan 8.240 nan 0.000 0.497 249 T N 2.152 116.719 114.554 0.022 0.000 2.589 249 T HA 0.145 4.495 4.350 0.000 0.000 0.342 249 T C 1.786 176.496 174.700 0.016 0.000 1.044 249 T CA -0.747 61.365 62.100 0.020 0.000 1.020 249 T CB 0.254 69.132 68.868 0.018 0.000 1.070 249 T HN 0.586 nan 8.240 nan 0.000 0.524 250 I N -0.799 119.780 120.570 0.015 0.000 3.407 250 I HA 0.159 4.329 4.170 0.000 0.000 0.308 250 I C -0.565 175.558 176.117 0.010 0.000 1.151 250 I CA 0.278 61.586 61.300 0.012 0.000 1.258 250 I CB -2.015 35.992 38.000 0.012 0.000 1.021 250 I HN 0.307 nan 8.210 nan 0.000 0.543 251 D N 1.894 122.300 120.400 0.010 0.000 3.013 251 D HA 0.510 5.150 4.640 0.000 0.000 0.235 251 D C 1.631 177.935 176.300 0.007 0.000 1.540 251 D CA 1.593 55.598 54.000 0.008 0.000 1.303 251 D CB 0.172 40.977 40.800 0.008 0.000 0.980 251 D HN 0.331 nan 8.370 nan 0.000 0.250 252 G N 0.144 108.948 108.800 0.008 0.000 4.362 252 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 252 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 252 G C -0.447 174.457 174.900 0.007 0.000 0.795 252 G CA -0.185 44.919 45.100 0.007 0.000 0.920 252 G HN 0.270 nan 8.290 nan 0.000 0.715 253 E N 1.358 121.563 120.200 0.008 0.000 2.373 253 E HA 0.395 4.745 4.350 0.000 0.000 0.267 253 E C -0.639 175.967 176.600 0.011 0.000 1.032 253 E CA -0.037 56.367 56.400 0.008 0.000 0.889 253 E CB 0.652 30.356 29.700 0.007 0.000 0.984 253 E HN 0.421 nan 8.360 nan 0.000 0.425 254 E N 3.677 123.883 120.200 0.011 0.000 2.121 254 E HA 0.267 4.617 4.350 0.000 0.000 0.255 254 E C -0.206 176.405 176.600 0.017 0.000 0.906 254 E CA -0.646 55.763 56.400 0.015 0.000 0.745 254 E CB 0.781 30.489 29.700 0.013 0.000 1.155 254 E HN 0.329 nan 8.360 nan 0.000 0.424 255 L N 2.640 123.876 121.223 0.021 0.000 2.482 255 L HA 0.065 4.405 4.340 0.000 0.000 0.273 255 L C 0.510 177.397 176.870 0.028 0.000 1.228 255 L CA 0.015 54.866 54.840 0.019 0.000 0.827 255 L CB 0.829 42.900 42.059 0.020 0.000 1.099 255 L HN 0.592 nan 8.230 nan 0.000 0.494 256 V N 0.791 120.719 119.914 0.023 0.000 2.991 256 V HA 0.139 4.259 4.120 0.000 0.000 0.355 256 V C 0.527 176.644 176.094 0.038 0.000 1.384 256 V CA -0.622 61.700 62.300 0.036 0.000 1.171 256 V CB 0.040 31.879 31.823 0.026 0.000 1.190 256 V HN 0.677 nan 8.190 nan 0.000 0.540 257 K N 2.032 122.447 120.400 0.024 0.000 2.518 257 K HA 0.232 4.552 4.320 0.000 0.000 0.276 257 K C -0.359 176.249 176.600 0.014 0.000 0.974 257 K CA 0.840 57.127 56.287 0.000 0.000 0.986 257 K CB 0.390 32.882 32.500 -0.013 0.000 0.901 257 K HN 0.284 nan 8.250 nan 0.000 0.497 258 I N 1.447 122.006 120.570 -0.019 0.000 2.534 258 I HA 0.358 4.528 4.170 0.000 0.000 0.288 258 I C 0.033 176.107 176.117 -0.072 0.000 1.077 258 I CA -0.687 60.584 61.300 -0.048 0.000 1.051 258 I CB 1.853 39.845 38.000 -0.012 0.000 1.234 258 I HN 0.670 nan 8.210 nan 0.000 0.425 259 G N 4.351 113.087 108.800 -0.105 0.000 2.643 259 G HA2 0.616 4.576 3.960 0.000 0.000 0.305 259 G HA3 0.616 4.576 3.960 0.000 0.000 0.305 259 G C -1.292 173.548 174.900 -0.100 0.000 1.387 259 G CA -0.573 44.482 45.100 -0.074 0.000 0.982 259 G HN 0.540 nan 8.290 nan 0.000 0.501 260 K N 1.580 121.940 120.400 -0.066 0.000 2.413 260 K HA 0.598 4.918 4.320 0.000 0.000 0.257 260 K C -1.327 175.241 176.600 -0.054 0.000 0.946 260 K CA -0.748 55.496 56.287 -0.072 0.000 0.823 260 K CB 1.597 34.058 32.500 -0.065 0.000 1.109 260 K HN 0.361 nan 8.250 nan 0.000 0.427 261 L N 4.264 125.453 121.223 -0.057 0.000 2.325 261 L HA 0.506 4.846 4.340 0.000 0.000 0.281 261 L C -1.577 175.265 176.870 -0.047 0.000 1.004 261 L CA -0.125 54.681 54.840 -0.056 0.000 0.823 261 L CB 1.301 43.326 42.059 -0.058 0.000 1.236 261 L HN 0.676 nan 8.230 nan 0.000 0.415 262 N N 5.915 124.569 118.700 -0.077 0.000 2.421 262 N HA 0.639 5.379 4.740 0.000 0.000 0.285 262 N C -1.341 174.098 175.510 -0.118 0.000 1.027 262 N CA -0.540 52.457 53.050 -0.089 0.000 0.918 262 N CB 1.536 39.942 38.487 -0.135 0.000 1.152 262 N HN 0.521 nan 8.380 nan 0.000 0.485 263 L N 2.564 123.759 121.223 -0.048 0.000 2.353 263 L HA 0.462 4.802 4.340 0.000 0.000 0.270 263 L C -0.978 175.876 176.870 -0.027 0.000 1.003 263 L CA -0.973 53.832 54.840 -0.059 0.000 0.862 263 L CB 1.242 43.279 42.059 -0.038 0.000 1.221 263 L HN 0.261 nan 8.230 nan 0.000 0.430 264 V N 1.225 121.084 119.914 -0.093 0.000 2.350 264 V HA 0.215 4.335 4.120 0.000 0.000 0.276 264 V C -0.179 175.970 176.094 0.092 0.000 1.028 264 V CA -0.387 61.908 62.300 -0.009 0.000 0.860 264 V CB 1.724 33.495 31.823 -0.086 0.000 0.990 264 V HN 0.559 nan 8.190 nan 0.000 0.453 265 D N 5.326 125.786 120.400 0.099 0.000 2.479 265 D HA 0.333 4.973 4.640 0.000 0.000 0.218 265 D C 0.237 176.609 176.300 0.120 0.000 1.131 265 D CA -0.175 53.877 54.000 0.086 0.000 0.916 265 D CB 0.521 41.342 40.800 0.034 0.000 1.022 265 D HN 0.403 nan 8.370 nan 0.000 0.515 266 L N 1.435 122.773 121.223 0.192 0.000 2.483 266 L HA 0.139 4.479 4.340 0.000 0.000 0.277 266 L C 1.266 178.151 176.870 0.026 0.000 1.248 266 L CA -0.340 54.660 54.840 0.266 0.000 0.825 266 L CB 0.216 42.422 42.059 0.245 0.000 1.096 266 L HN 0.308 nan 8.230 nan 0.000 0.512 267 A N 1.093 123.839 122.820 -0.122 0.000 2.313 267 A HA 0.450 4.770 4.320 0.000 0.000 0.261 267 A C 0.701 178.153 177.584 -0.221 0.000 1.090 267 A CA 0.007 51.857 52.037 -0.311 0.000 0.807 267 A CB 0.056 18.732 19.000 -0.541 0.000 1.055 267 A HN 0.846 nan 8.150 nan 0.000 0.492 268 G N 0.560 109.231 108.800 -0.216 0.000 2.118 268 G HA2 0.185 4.145 3.960 0.000 0.000 0.268 268 G HA3 0.185 4.145 3.960 0.000 0.000 0.268 268 G C 1.121 175.867 174.900 -0.256 0.000 1.006 268 G CA 0.670 45.641 45.100 -0.217 0.000 1.066 268 G HN 1.483 nan 8.290 nan 0.000 0.388 269 S N 1.957 117.409 115.700 -0.412 0.000 2.402 269 S HA -0.156 4.314 4.470 0.000 0.000 0.233 269 S C 1.436 175.874 174.600 -0.269 0.000 1.030 269 S CA 1.353 59.233 58.200 -0.534 0.000 1.003 269 S CB -0.339 62.240 63.200 -1.037 0.000 0.813 269 S HN 0.842 nan 8.310 nan 0.000 0.477 270 E N 1.920 121.993 120.200 -0.211 0.000 2.508 270 E HA -0.056 4.294 4.350 0.000 0.000 0.266 270 E C -0.052 176.497 176.600 -0.085 0.000 1.010 270 E CA 0.130 56.456 56.400 -0.123 0.000 0.955 270 E CB 0.090 29.728 29.700 -0.104 0.000 0.946 270 E HN 0.526 nan 8.360 nan 0.000 0.454 288 I N -0.592 119.963 120.570 -0.025 0.000 2.619 288 I HA 0.492 4.662 4.170 0.000 0.000 0.292 288 I C -1.519 174.579 176.117 -0.032 0.000 1.100 288 I CA -0.516 60.771 61.300 -0.021 0.000 1.043 288 I CB 2.179 40.173 38.000 -0.009 0.000 1.239 288 I HN 0.183 nan 8.210 nan 0.000 0.420 289 N N 3.740 122.430 118.700 -0.016 0.000 2.589 289 N HA 0.160 4.900 4.740 0.000 0.000 0.232 289 N C 0.764 176.292 175.510 0.031 0.000 1.015 289 N CA -0.423 52.631 53.050 0.007 0.000 0.931 289 N CB 0.935 39.442 38.487 0.032 0.000 1.150 289 N HN 0.731 nan 8.380 nan 0.000 0.512 290 Q N 1.310 121.121 119.800 0.018 0.000 2.135 290 Q HA -0.136 4.205 4.340 0.000 0.000 0.204 290 Q C 1.091 177.102 176.000 0.018 0.000 0.981 290 Q CA 1.875 57.687 55.803 0.015 0.000 0.856 290 Q CB 0.061 28.803 28.738 0.006 0.000 0.902 290 Q HN 0.584 nan 8.270 nan 0.000 0.425 291 S N -0.110 115.609 115.700 0.031 0.000 2.348 291 S HA -0.079 4.391 4.470 0.000 0.000 0.219 291 S C 1.653 176.247 174.600 -0.010 0.000 1.033 291 S CA 0.802 58.982 58.200 -0.033 0.000 0.974 291 S CB -0.545 62.551 63.200 -0.174 0.000 0.868 291 S HN 0.370 nan 8.310 nan 0.000 0.459 292 L N 1.833 123.112 121.223 0.092 0.000 2.051 292 L HA -0.105 4.235 4.340 0.000 0.000 0.214 292 L C 1.856 178.777 176.870 0.085 0.000 1.076 292 L CA 1.590 56.506 54.840 0.128 0.000 0.758 292 L CB -0.913 41.236 42.059 0.150 0.000 0.890 292 L HN 0.195 nan 8.230 nan 0.000 0.433 293 L N -1.208 120.049 121.223 0.057 0.000 2.141 293 L HA -0.114 4.226 4.340 0.000 0.000 0.209 293 L C 2.394 179.275 176.870 0.019 0.000 1.094 293 L CA 1.922 56.788 54.840 0.042 0.000 0.763 293 L CB -1.710 40.365 42.059 0.026 0.000 0.908 293 L HN 0.309 nan 8.230 nan 0.000 0.437 294 T N -0.993 113.561 114.554 0.000 0.000 2.942 294 T HA -0.073 4.277 4.350 0.000 0.000 0.265 294 T C 1.885 176.554 174.700 -0.052 0.000 1.062 294 T CA 0.390 62.471 62.100 -0.031 0.000 1.139 294 T CB -0.150 68.699 68.868 -0.032 0.000 0.883 294 T HN 0.065 nan 8.240 nan 0.000 0.468 295 L N 2.013 123.221 121.223 -0.025 0.000 1.989 295 L HA 0.089 4.429 4.340 0.000 0.000 0.211 295 L C 2.658 179.510 176.870 -0.030 0.000 1.071 295 L CA 2.046 56.866 54.840 -0.034 0.000 0.749 295 L CB -1.283 40.770 42.059 -0.010 0.000 0.890 295 L HN 0.305 nan 8.230 nan 0.000 0.431 296 G N -1.090 107.748 108.800 0.064 0.000 2.469 296 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 296 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 296 G C 1.774 176.616 174.900 -0.097 0.000 1.150 296 G CA 0.992 46.105 45.100 0.021 0.000 0.763 296 G HN 0.381 nan 8.290 nan 0.000 0.561 297 R N -0.318 120.139 120.500 -0.070 0.000 2.070 297 R HA -0.023 4.317 4.340 0.000 0.000 0.233 297 R C 2.739 178.939 176.300 -0.167 0.000 1.137 297 R CA 1.240 57.278 56.100 -0.102 0.000 0.945 297 R CB -0.747 29.507 30.300 -0.077 0.000 0.845 297 R HN 0.272 nan 8.270 nan 0.000 0.430 298 V N 1.877 121.671 119.914 -0.200 0.000 2.278 298 V HA -0.336 3.784 4.120 0.000 0.000 0.251 298 V C 2.366 178.300 176.094 -0.267 0.000 1.062 298 V CA 1.869 63.988 62.300 -0.302 0.000 1.038 298 V CB -0.551 31.075 31.823 -0.328 0.000 0.646 298 V HN 0.286 nan 8.190 nan 0.000 0.447 299 I N -0.064 120.367 120.570 -0.232 0.000 2.058 299 I HA -0.268 3.902 4.170 0.000 0.000 0.235 299 I C 2.608 178.597 176.117 -0.213 0.000 1.053 299 I CA 2.386 63.541 61.300 -0.242 0.000 1.313 299 I CB -1.656 36.134 38.000 -0.350 0.000 1.039 299 I HN 0.322 nan 8.210 nan 0.000 0.396 300 T N 1.418 115.845 114.554 -0.213 0.000 2.684 300 T HA -0.279 4.071 4.350 0.000 0.000 0.267 300 T C 1.948 176.568 174.700 -0.132 0.000 1.032 300 T CA 2.009 64.013 62.100 -0.161 0.000 1.155 300 T CB -0.439 68.350 68.868 -0.132 0.000 0.857 300 T HN 0.551 nan 8.240 nan 0.000 0.457 301 A N 0.810 123.540 122.820 -0.151 0.000 1.883 301 A HA -0.037 4.283 4.320 0.000 0.000 0.217 301 A C 2.256 179.768 177.584 -0.121 0.000 1.186 301 A CA 1.500 53.451 52.037 -0.143 0.000 0.624 301 A CB -0.730 18.142 19.000 -0.214 0.000 0.822 301 A HN 0.529 nan 8.150 nan 0.000 0.444 302 L N -0.189 120.954 121.223 -0.134 0.000 2.156 302 L HA -0.090 4.250 4.340 0.000 0.000 0.208 302 L C 2.601 179.423 176.870 -0.079 0.000 1.095 302 L CA 1.164 55.948 54.840 -0.093 0.000 0.770 302 L CB -0.610 41.398 42.059 -0.086 0.000 0.914 302 L HN 0.424 nan 8.230 nan 0.000 0.439 303 V N -2.083 117.772 119.914 -0.097 0.000 2.346 303 V HA -0.099 4.021 4.120 0.000 0.000 0.244 303 V C 1.791 177.845 176.094 -0.067 0.000 1.037 303 V CA 1.196 63.444 62.300 -0.087 0.000 1.029 303 V CB -0.636 31.121 31.823 -0.109 0.000 0.663 303 V HN 0.469 nan 8.190 nan 0.000 0.454 304 E N 0.905 121.066 120.200 -0.066 0.000 2.526 304 E HA 0.015 4.365 4.350 0.000 0.000 0.198 304 E C -0.034 176.543 176.600 -0.038 0.000 1.091 304 E CA 0.056 56.427 56.400 -0.048 0.000 0.880 304 E CB -0.267 29.406 29.700 -0.046 0.000 0.873 304 E HN 0.578 nan 8.360 nan 0.000 0.527 305 R N 0.354 120.830 120.500 -0.041 0.000 3.387 305 R HA -0.129 4.211 4.340 0.000 0.000 0.254 305 R C -0.448 175.841 176.300 -0.019 0.000 1.006 305 R CA 0.656 56.739 56.100 -0.029 0.000 0.677 305 R CB -3.247 27.041 30.300 -0.020 0.000 1.063 305 R HN 0.059 nan 8.270 nan 0.000 0.453 306 T N 2.841 117.379 114.554 -0.027 0.000 2.799 306 T HA 0.163 4.513 4.350 0.000 0.000 0.296 306 T C -0.576 174.129 174.700 0.007 0.000 0.947 306 T CA -1.087 61.007 62.100 -0.010 0.000 1.141 306 T CB 1.169 70.026 68.868 -0.018 0.000 0.891 306 T HN 0.142 nan 8.240 nan 0.000 0.533 307 P HA -0.180 nan 4.420 nan 0.000 0.218 307 P C 0.201 177.563 177.300 0.104 0.000 1.147 307 P CA 1.446 64.580 63.100 0.057 0.000 0.827 307 P CB 0.036 31.769 31.700 0.056 0.000 0.778 308 H N -0.818 118.250 119.070 -0.003 0.000 2.589 308 H HA 0.485 5.041 4.556 0.000 0.000 0.335 308 H C -1.339 173.971 175.328 -0.029 0.000 1.019 308 H CA -0.857 55.193 56.048 0.002 0.000 1.213 308 H CB 1.001 30.764 29.762 0.001 0.000 1.472 308 H HN -0.350 nan 8.280 nan 0.000 0.508 309 V N 8.469 128.026 119.914 -0.596 0.000 2.370 309 V HA 0.267 4.388 4.120 0.000 0.000 0.283 309 V C -1.699 173.922 176.094 -0.787 0.000 1.023 309 V CA -1.732 60.188 62.300 -0.633 0.000 0.857 309 V CB 1.837 33.328 31.823 -0.553 0.000 0.985 309 V HN 0.870 nan 8.190 nan 0.000 0.443 310 P HA -0.023 nan 4.420 nan 0.000 0.277 310 P C 0.516 177.694 177.300 -0.203 0.000 1.617 310 P CA 0.204 63.124 63.100 -0.300 0.000 0.829 310 P CB -0.157 31.446 31.700 -0.162 0.000 1.774 311 Y N 1.577 121.809 120.300 -0.113 0.000 2.014 311 Y HA -0.223 4.327 4.550 0.000 0.000 0.272 311 Y C 2.433 178.316 175.900 -0.028 0.000 1.164 311 Y CA 1.686 59.752 58.100 -0.057 0.000 1.114 311 Y CB -1.157 37.277 38.460 -0.044 0.000 0.961 311 Y HN 0.043 nan 8.280 nan 0.000 0.489 312 R N 1.013 121.615 120.500 0.172 0.000 2.447 312 R HA -0.168 4.172 4.340 0.000 0.000 0.215 312 R C 0.883 177.220 176.300 0.062 0.000 1.130 312 R CA 1.002 57.163 56.100 0.102 0.000 1.075 312 R CB -0.525 29.837 30.300 0.105 0.000 0.824 312 R HN 0.607 nan 8.270 nan 0.000 0.484 313 E N 0.219 120.444 120.200 0.042 0.000 2.463 313 E HA 0.022 4.372 4.350 0.000 0.000 0.193 313 E C 0.118 176.724 176.600 0.010 0.000 1.041 313 E CA 0.032 56.446 56.400 0.023 0.000 0.879 313 E CB 0.609 30.318 29.700 0.015 0.000 0.997 313 E HN 0.201 nan 8.360 nan 0.000 0.478 314 S N -0.928 114.778 115.700 0.010 0.000 2.611 314 S HA 0.249 4.719 4.470 0.000 0.000 0.268 314 S C 0.343 174.941 174.600 -0.003 0.000 1.156 314 S CA -0.926 57.272 58.200 -0.003 0.000 0.817 314 S CB 1.649 64.839 63.200 -0.017 0.000 1.122 314 S HN -0.141 nan 8.310 nan 0.000 0.466 315 K N 0.206 120.596 120.400 -0.016 0.000 2.021 315 K HA 0.035 4.355 4.320 0.000 0.000 0.205 315 K C 1.924 178.515 176.600 -0.015 0.000 1.047 315 K CA 0.929 57.205 56.287 -0.019 0.000 0.943 315 K CB -0.853 31.633 32.500 -0.024 0.000 0.725 315 K HN 0.432 nan 8.250 nan 0.000 0.439 316 L N 2.302 123.497 121.223 -0.047 0.000 1.997 316 L HA -0.307 4.033 4.340 0.000 0.000 0.227 316 L C 2.475 179.362 176.870 0.027 0.000 1.087 316 L CA 2.736 57.547 54.840 -0.048 0.000 0.797 316 L CB -1.439 40.521 42.059 -0.165 0.000 0.902 316 L HN 0.471 nan 8.230 nan 0.000 0.441 317 T N -2.669 111.908 114.554 0.039 0.000 2.699 317 T HA -0.273 4.077 4.350 0.000 0.000 0.268 317 T C 1.996 176.794 174.700 0.163 0.000 1.036 317 T CA 1.755 63.930 62.100 0.124 0.000 1.147 317 T CB -0.506 68.420 68.868 0.097 0.000 0.862 317 T HN 0.377 nan 8.240 nan 0.000 0.446 318 R N 0.385 120.940 120.500 0.092 0.000 2.055 318 R HA 0.221 4.561 4.340 0.000 0.000 0.228 318 R C 2.703 179.017 176.300 0.023 0.000 1.143 318 R CA 1.172 57.306 56.100 0.056 0.000 0.945 318 R CB -0.445 29.874 30.300 0.030 0.000 0.841 318 R HN 0.297 nan 8.270 nan 0.000 0.429 319 I N 0.803 121.384 120.570 0.018 0.000 2.236 319 I HA -0.264 3.906 4.170 0.000 0.000 0.249 319 I C 1.297 177.422 176.117 0.014 0.000 1.102 319 I CA 1.609 62.913 61.300 0.006 0.000 1.365 319 I CB -0.126 37.876 38.000 0.002 0.000 1.051 319 I HN 0.247 nan 8.210 nan 0.000 0.420 320 L N 0.686 121.937 121.223 0.047 0.000 3.186 320 L HA 0.105 4.445 4.340 0.000 0.000 0.292 320 L C 1.803 178.737 176.870 0.108 0.000 1.303 320 L CA -0.129 54.752 54.840 0.069 0.000 0.940 320 L CB 0.357 42.488 42.059 0.120 0.000 1.358 320 L HN 0.242 nan 8.230 nan 0.000 0.581 321 Q N -0.738 119.088 119.800 0.043 0.000 2.137 321 Q HA -0.223 4.117 4.340 0.000 0.000 0.198 321 Q C 1.091 177.065 176.000 -0.043 0.000 0.960 321 Q CA 1.866 57.668 55.803 -0.003 0.000 0.847 321 Q CB -0.004 28.470 28.738 -0.441 0.000 0.915 321 Q HN 0.394 nan 8.270 nan 0.000 0.448 322 D N 0.962 121.321 120.400 -0.067 0.000 2.271 322 D HA -0.124 4.516 4.640 0.000 0.000 0.207 322 D C 1.422 177.733 176.300 0.019 0.000 0.983 322 D CA 1.617 55.590 54.000 -0.044 0.000 0.878 322 D CB 0.069 40.846 40.800 -0.038 0.000 0.920 322 D HN 0.422 nan 8.370 nan 0.000 0.479 323 S N -0.817 114.922 115.700 0.066 0.000 2.446 323 S HA 0.048 4.518 4.470 0.000 0.000 0.225 323 S C 1.056 175.753 174.600 0.161 0.000 1.016 323 S CA 0.113 58.378 58.200 0.108 0.000 0.943 323 S CB 0.156 63.435 63.200 0.131 0.000 0.786 323 S HN 0.223 nan 8.310 nan 0.000 0.508 324 L N 2.473 123.814 121.223 0.197 0.000 2.352 324 L HA 0.467 4.807 4.340 0.000 0.000 0.272 324 L C 1.175 178.168 176.870 0.204 0.000 1.109 324 L CA -0.239 54.721 54.840 0.200 0.000 0.952 324 L CB -0.051 42.153 42.059 0.243 0.000 1.314 324 L HN 0.465 nan 8.230 nan 0.000 0.427 325 G N 1.686 110.554 108.800 0.114 0.000 2.143 325 G HA2 -0.235 3.725 3.960 0.000 0.000 0.249 325 G HA3 -0.235 3.725 3.960 0.000 0.000 0.249 325 G C 0.534 175.469 174.900 0.059 0.000 0.981 325 G CA 0.065 45.217 45.100 0.088 0.000 0.665 325 G HN 0.738 nan 8.290 nan 0.000 0.528 326 G N -0.701 108.124 108.800 0.041 0.000 2.975 326 G HA2 0.520 4.480 3.960 0.000 0.000 0.159 326 G HA3 0.520 4.480 3.960 0.000 0.000 0.159 326 G C 1.058 175.963 174.900 0.008 0.000 1.525 326 G CA 0.267 45.369 45.100 0.004 0.000 1.075 326 G HN 0.300 nan 8.290 nan 0.000 0.574 327 R N -0.398 120.105 120.500 0.006 0.000 2.265 327 R HA 0.115 4.455 4.340 0.000 0.000 0.194 327 R C 0.436 176.746 176.300 0.016 0.000 0.931 327 R CA 0.269 56.379 56.100 0.018 0.000 1.032 327 R CB -0.132 30.186 30.300 0.030 0.000 0.980 327 R HN 0.369 nan 8.270 nan 0.000 0.497 328 T N 1.986 116.545 114.554 0.009 0.000 2.918 328 T HA 0.109 4.459 4.350 0.000 0.000 0.302 328 T C 0.300 174.989 174.700 -0.017 0.000 1.045 328 T CA -0.391 61.708 62.100 -0.001 0.000 1.114 328 T CB 1.656 70.521 68.868 -0.005 0.000 0.965 328 T HN 0.078 nan 8.240 nan 0.000 0.540 329 R N 2.137 122.607 120.500 -0.050 0.000 2.216 329 R HA 0.322 4.662 4.340 0.000 0.000 0.332 329 R C -0.044 176.234 176.300 -0.035 0.000 1.056 329 R CA -0.320 55.740 56.100 -0.067 0.000 0.901 329 R CB 0.150 30.371 30.300 -0.131 0.000 1.039 329 R HN 0.852 nan 8.270 nan 0.000 0.456 330 T N 0.617 115.174 114.554 0.004 0.000 2.887 330 T HA 0.588 4.938 4.350 0.000 0.000 0.288 330 T C -0.721 174.019 174.700 0.066 0.000 1.021 330 T CA -0.609 61.518 62.100 0.044 0.000 1.000 330 T CB 1.847 70.793 68.868 0.130 0.000 1.034 330 T HN 0.436 nan 8.240 nan 0.000 0.467 331 S N 1.976 117.725 115.700 0.082 0.000 2.548 331 S HA 0.713 5.183 4.470 0.000 0.000 0.286 331 S C -0.897 173.798 174.600 0.159 0.000 1.098 331 S CA -0.778 57.476 58.200 0.090 0.000 0.930 331 S CB 1.154 64.379 63.200 0.041 0.000 1.070 331 S HN 0.789 nan 8.310 nan 0.000 0.480 332 I N 1.751 122.407 120.570 0.142 0.000 2.530 332 I HA 0.493 4.663 4.170 0.000 0.000 0.297 332 I C -0.921 175.258 176.117 0.103 0.000 1.011 332 I CA -0.608 60.791 61.300 0.164 0.000 1.107 332 I CB 1.519 39.582 38.000 0.106 0.000 1.285 332 I HN 0.519 nan 8.210 nan 0.000 0.436 333 I N 5.581 126.216 120.570 0.108 0.000 2.428 333 I HA 0.463 4.634 4.170 0.000 0.000 0.279 333 I C 0.187 176.339 176.117 0.059 0.000 1.040 333 I CA -0.475 60.864 61.300 0.066 0.000 1.171 333 I CB 1.175 39.207 38.000 0.054 0.000 1.312 333 I HN 0.569 nan 8.210 nan 0.000 0.470 334 A N 4.484 127.305 122.820 0.001 0.000 2.354 334 A HA 0.688 5.008 4.320 0.000 0.000 0.269 334 A C 0.378 177.951 177.584 -0.018 0.000 1.109 334 A CA -0.185 51.866 52.037 0.024 0.000 0.800 334 A CB 0.335 19.311 19.000 -0.041 0.000 1.045 334 A HN 0.680 nan 8.150 nan 0.000 0.489 335 T N 0.371 114.920 114.554 -0.007 0.000 2.829 335 T HA 0.698 5.049 4.350 0.000 0.000 0.280 335 T C -0.148 174.514 174.700 -0.065 0.000 0.999 335 T CA -0.417 61.660 62.100 -0.038 0.000 0.983 335 T CB 0.949 69.802 68.868 -0.026 0.000 0.968 335 T HN 1.134 nan 8.240 nan 0.000 0.446 336 I N -1.038 119.491 120.570 -0.068 0.000 3.191 336 I HA 0.886 5.057 4.170 0.000 0.000 0.313 336 I C -0.985 175.071 176.117 -0.101 0.000 1.193 336 I CA -1.053 60.200 61.300 -0.079 0.000 0.968 336 I CB 2.352 40.313 38.000 -0.065 0.000 1.262 336 I HN 0.775 nan 8.210 nan 0.000 0.456 337 S N 2.579 118.212 115.700 -0.112 0.000 2.536 337 S HA 0.663 5.133 4.470 0.000 0.000 0.298 337 S C -2.184 172.312 174.600 -0.174 0.000 1.083 337 S CA -1.426 56.676 58.200 -0.164 0.000 0.995 337 S CB 2.006 65.119 63.200 -0.145 0.000 1.058 337 S HN 0.670 nan 8.310 nan 0.000 0.488 338 P HA 0.144 nan 4.420 nan 0.000 0.225 338 P C 0.571 177.807 177.300 -0.107 0.000 1.156 338 P CA 0.401 63.340 63.100 -0.269 0.000 0.787 338 P CB -0.395 30.913 31.700 -0.654 0.000 0.802 339 A N 1.112 123.876 122.820 -0.093 0.000 2.587 339 A HA 0.085 4.405 4.320 0.000 0.000 0.235 339 A C 1.460 179.028 177.584 -0.028 0.000 1.044 339 A CA 0.680 52.728 52.037 0.018 0.000 0.754 339 A CB -0.253 18.753 19.000 0.009 0.000 0.968 339 A HN 0.322 nan 8.150 nan 0.000 0.509 340 S N 1.640 117.297 115.700 -0.072 0.000 2.603 340 S HA 0.075 4.545 4.470 0.000 0.000 0.220 340 S C 0.912 175.512 174.600 0.001 0.000 0.967 340 S CA 0.608 58.790 58.200 -0.031 0.000 0.920 340 S CB -0.322 62.867 63.200 -0.018 0.000 0.773 340 S HN 0.564 nan 8.310 nan 0.000 0.529 341 L N 1.329 122.546 121.223 -0.010 0.000 2.307 341 L HA 0.257 4.597 4.340 0.000 0.000 0.211 341 L C 1.475 178.342 176.870 -0.005 0.000 1.099 341 L CA 0.736 55.576 54.840 -0.001 0.000 0.816 341 L CB -0.906 41.150 42.059 -0.005 0.000 0.952 341 L HN 0.189 nan 8.230 nan 0.000 0.455 342 N N 0.216 118.908 118.700 -0.013 0.000 2.383 342 N HA 0.024 4.764 4.740 0.000 0.000 0.192 342 N C 1.729 177.234 175.510 -0.009 0.000 1.141 342 N CA 0.100 53.138 53.050 -0.021 0.000 0.851 342 N CB 0.206 38.669 38.487 -0.040 0.000 0.976 342 N HN 0.199 nan 8.380 nan 0.000 0.465 343 L N 1.612 122.840 121.223 0.008 0.000 1.997 343 L HA -0.175 4.165 4.340 0.000 0.000 0.216 343 L C 1.876 178.761 176.870 0.024 0.000 1.074 343 L CA 1.940 56.795 54.840 0.025 0.000 0.763 343 L CB -0.598 41.486 42.059 0.041 0.000 0.890 343 L HN 0.123 nan 8.230 nan 0.000 0.434 344 E N -0.994 119.217 120.200 0.019 0.000 2.153 344 E HA -0.200 4.150 4.350 0.000 0.000 0.194 344 E C 1.968 178.576 176.600 0.013 0.000 0.988 344 E CA 1.207 57.620 56.400 0.020 0.000 0.811 344 E CB 0.085 29.795 29.700 0.017 0.000 0.746 344 E HN 0.597 nan 8.360 nan 0.000 0.466 345 E N -0.410 119.788 120.200 -0.004 0.000 2.122 345 E HA -0.050 4.301 4.350 0.000 0.000 0.190 345 E C 2.120 178.709 176.600 -0.018 0.000 0.977 345 E CA 0.682 57.072 56.400 -0.018 0.000 0.820 345 E CB -0.121 29.552 29.700 -0.044 0.000 0.770 345 E HN 0.173 nan 8.360 nan 0.000 0.462 346 T N 2.406 116.950 114.554 -0.017 0.000 2.652 346 T HA -0.123 4.227 4.350 0.000 0.000 0.267 346 T C 2.181 176.870 174.700 -0.019 0.000 1.039 346 T CA 1.019 63.107 62.100 -0.020 0.000 1.153 346 T CB -0.359 68.502 68.868 -0.012 0.000 0.863 346 T HN 0.073 nan 8.240 nan 0.000 0.428 347 L N 0.851 122.078 121.223 0.006 0.000 2.012 347 L HA -0.151 4.189 4.340 0.000 0.000 0.210 347 L C 2.908 179.768 176.870 -0.016 0.000 1.073 347 L CA 1.335 56.178 54.840 0.005 0.000 0.748 347 L CB -0.726 41.375 42.059 0.070 0.000 0.891 347 L HN 0.288 nan 8.230 nan 0.000 0.431 348 S N -0.821 114.894 115.700 0.025 0.000 2.359 348 S HA -0.219 4.251 4.470 0.000 0.000 0.224 348 S C 1.994 176.654 174.600 0.101 0.000 1.035 348 S CA 2.179 60.416 58.200 0.062 0.000 1.018 348 S CB -0.246 62.991 63.200 0.062 0.000 0.876 348 S HN 0.451 nan 8.310 nan 0.000 0.448 349 T N 2.141 116.742 114.554 0.078 0.000 2.777 349 T HA 0.058 4.408 4.350 0.000 0.000 0.266 349 T C 1.717 176.486 174.700 0.115 0.000 1.040 349 T CA 1.319 63.518 62.100 0.165 0.000 1.141 349 T CB -0.317 68.596 68.868 0.075 0.000 0.868 349 T HN 0.290 nan 8.240 nan 0.000 0.444 350 L N 0.370 121.564 121.223 -0.048 0.000 2.217 350 L HA -0.002 4.339 4.340 0.000 0.000 0.211 350 L C 2.638 179.369 176.870 -0.231 0.000 1.107 350 L CA 1.042 55.781 54.840 -0.169 0.000 0.783 350 L CB -0.216 41.567 42.059 -0.460 0.000 0.919 350 L HN 0.166 nan 8.230 nan 0.000 0.442 351 E N -0.997 119.088 120.200 -0.193 0.000 2.107 351 E HA -0.233 4.117 4.350 0.000 0.000 0.191 351 E C 1.950 178.619 176.600 0.115 0.000 0.982 351 E CA 0.985 57.375 56.400 -0.016 0.000 0.809 351 E CB -0.155 29.578 29.700 0.054 0.000 0.756 351 E HN 0.388 nan 8.360 nan 0.000 0.459 352 Y N 0.435 120.724 120.300 -0.019 0.000 2.089 352 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 352 Y C 2.090 177.918 175.900 -0.121 0.000 1.139 352 Y CA 2.036 60.076 58.100 -0.101 0.000 1.123 352 Y CB -0.738 37.607 38.460 -0.192 0.000 0.980 352 Y HN 0.107 nan 8.280 nan 0.000 0.493 353 A N -0.673 122.281 122.820 0.223 0.000 1.883 353 A HA -0.328 3.992 4.320 0.000 0.000 0.217 353 A C 2.070 179.838 177.584 0.307 0.000 1.186 353 A CA 2.190 54.346 52.037 0.199 0.000 0.624 353 A CB -1.469 17.611 19.000 0.134 0.000 0.822 353 A HN 0.771 nan 8.150 nan 0.000 0.444 354 H N -0.965 118.301 119.070 0.328 0.000 2.456 354 H HA 0.023 4.579 4.556 0.000 0.000 0.296 354 H C 2.140 177.477 175.328 0.014 0.000 1.079 354 H CA 1.730 57.860 56.048 0.137 0.000 1.322 354 H CB -0.021 29.756 29.762 0.025 0.000 1.388 354 H HN 0.413 nan 8.280 nan 0.000 0.538 355 R N -0.691 119.793 120.500 -0.027 0.000 2.210 355 R HA 0.196 4.536 4.340 0.000 0.000 0.203 355 R C 1.905 178.090 176.300 -0.191 0.000 1.010 355 R CA 0.588 56.612 56.100 -0.126 0.000 1.008 355 R CB 0.259 30.485 30.300 -0.123 0.000 0.923 355 R HN 0.316 nan 8.270 nan 0.000 0.469 356 A N 0.676 123.381 122.820 -0.191 0.000 2.235 356 A HA -0.052 4.268 4.320 0.000 0.000 0.208 356 A C 1.524 179.037 177.584 -0.120 0.000 1.172 356 A CA 0.736 52.656 52.037 -0.196 0.000 0.786 356 A CB -0.080 18.799 19.000 -0.201 0.000 0.804 356 A HN 0.145 nan 8.150 nan 0.000 0.479 357 K N 0.249 120.573 120.400 -0.126 0.000 2.116 357 K HA -0.046 4.274 4.320 0.000 0.000 0.203 357 K C 0.950 177.490 176.600 -0.099 0.000 1.052 357 K CA 1.096 57.320 56.287 -0.105 0.000 0.952 357 K CB -0.031 32.371 32.500 -0.163 0.000 0.729 357 K HN 0.446 nan 8.250 nan 0.000 0.446 358 N N 0.926 119.555 118.700 -0.118 0.000 2.550 358 N HA -0.030 4.710 4.740 0.000 0.000 0.186 358 N C 0.407 175.875 175.510 -0.071 0.000 1.110 358 N CA 0.595 53.590 53.050 -0.091 0.000 0.912 358 N CB -0.077 38.354 38.487 -0.094 0.000 0.968 358 N HN 0.166 nan 8.380 nan 0.000 0.448 359 I N 1.372 121.898 120.570 -0.073 0.000 2.692 359 I HA 0.010 4.180 4.170 0.000 0.000 0.284 359 I C 0.177 176.275 176.117 -0.032 0.000 1.159 359 I CA 0.119 61.387 61.300 -0.053 0.000 1.423 359 I CB 0.545 38.513 38.000 -0.054 0.000 1.380 359 I HN -0.194 nan 8.210 nan 0.000 0.580 360 L N 7.058 128.269 121.223 -0.019 0.000 2.388 360 L HA 0.409 4.749 4.340 0.000 0.000 0.267 360 L C 0.120 176.990 176.870 0.000 0.000 0.995 360 L CA -0.574 54.259 54.840 -0.012 0.000 0.864 360 L CB 0.350 42.401 42.059 -0.014 0.000 1.216 360 L HN 0.704 nan 8.230 nan 0.000 0.430 361 N N 2.478 121.181 118.700 0.003 0.000 2.718 361 N HA 0.380 5.120 4.740 0.000 0.000 0.298 361 N C -0.028 175.482 175.510 -0.001 0.000 1.369 361 N CA -0.716 52.340 53.050 0.010 0.000 0.839 361 N CB 0.462 38.962 38.487 0.022 0.000 1.108 361 N HN 0.270 nan 8.380 nan 0.000 0.489 362 K N 0.000 120.398 120.400 -0.004 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 362 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543