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 2gb7_1_A DATA FIRST_RESID 3 DATA SEQUENCE RLSPGEFKTL ISKERKSHFI TPFALVYKTF CDLGYDQKNS DYFLNNPSEY DATA SEQUENCE IIAMRKNCWK EFEPFEKEFT TRMLSYLIDE ERIKDMSPYD AIRDFTMEYP DATA SEQUENCE THIYDLALSN TQSRRSRAGK EFESILELLM MGAGIPVDVQ GAIXXXXXXX DATA SEQUENCE NQIGKLVDLV MPGVVQYTSN KRNTMLISAK TTLRERWQEV PEEVNRTGIR DATA SEQUENCE EMYLATLDDS FSEETINILY EANVVVVTTV ENKNFKYKNN NRVLTFEDML DATA SEQUENCE QSAMELSRKW NNVSYTDSEK EEIQQSILKQ IEKYSDFPYV VNYYRNRLSA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.352 176.300 0.087 0.000 0.893 3 R CA 0.000 56.148 56.100 0.079 0.000 0.921 3 R CB 0.000 30.343 30.300 0.072 0.000 0.687 4 L N 1.785 123.075 121.223 0.112 0.000 3.111 4 L HA 0.182 4.525 4.340 0.004 0.000 0.259 4 L C -0.686 176.310 176.870 0.211 0.000 0.946 4 L CA -0.610 54.310 54.840 0.134 0.000 1.119 4 L CB 1.934 44.063 42.059 0.118 0.000 1.698 4 L HN 0.852 nan 8.230 nan 0.000 0.540 5 S N 1.747 117.551 115.700 0.172 0.000 2.576 5 S HA 0.300 4.772 4.470 0.004 0.000 0.272 5 S C -1.893 172.796 174.600 0.147 0.000 1.352 5 S CA -0.803 57.495 58.200 0.163 0.000 1.021 5 S CB 0.778 64.032 63.200 0.090 0.000 0.887 5 S HN 0.430 nan 8.310 nan 0.000 0.542 6 P HA -0.014 nan 4.420 nan 0.000 0.216 6 P C 1.743 179.066 177.300 0.039 0.000 1.150 6 P CA 1.683 64.696 63.100 -0.146 0.000 0.843 6 P CB -0.491 31.044 31.700 -0.274 0.000 0.787 7 G N -0.222 108.597 108.800 0.030 0.000 2.418 7 G HA2 -0.280 3.682 3.960 0.004 0.000 0.217 7 G HA3 -0.280 3.682 3.960 0.004 0.000 0.217 7 G C 1.615 176.549 174.900 0.057 0.000 1.158 7 G CA 0.651 45.773 45.100 0.036 0.000 0.771 7 G HN 0.288 nan 8.290 nan 0.000 0.545 8 E N -0.907 119.346 120.200 0.089 0.000 2.152 8 E HA -0.053 4.299 4.350 0.004 0.000 0.192 8 E C 1.988 178.674 176.600 0.144 0.000 0.983 8 E CA 0.232 56.689 56.400 0.094 0.000 0.818 8 E CB -0.148 29.611 29.700 0.098 0.000 0.758 8 E HN 0.376 nan 8.360 nan 0.000 0.467 9 F N 1.750 121.707 119.950 0.012 0.000 2.163 9 F HA -0.047 4.483 4.527 0.005 0.000 0.297 9 F C 1.846 177.640 175.800 -0.010 0.000 1.094 9 F CA 1.298 59.306 58.000 0.012 0.000 1.290 9 F CB -0.065 38.992 39.000 0.094 0.000 1.017 9 F HN -0.166 nan 8.300 nan 0.000 0.483 10 K N -0.556 119.822 120.400 -0.036 0.000 2.063 10 K HA -0.159 4.163 4.320 0.004 0.000 0.208 10 K C 1.843 178.379 176.600 -0.107 0.000 1.048 10 K CA 2.129 58.342 56.287 -0.123 0.000 0.928 10 K CB -0.527 31.947 32.500 -0.042 0.000 0.713 10 K HN 0.295 nan 8.250 nan 0.000 0.442 11 T N 1.585 116.107 114.554 -0.053 0.000 2.821 11 T HA -0.118 4.234 4.350 0.004 0.000 0.267 11 T C 1.783 176.445 174.700 -0.063 0.000 1.046 11 T CA 0.804 62.879 62.100 -0.041 0.000 1.139 11 T CB -0.159 68.700 68.868 -0.014 0.000 0.871 11 T HN 0.083 nan 8.240 nan 0.000 0.454 12 L N 1.028 122.194 121.223 -0.095 0.000 2.027 12 L HA 0.121 4.463 4.340 0.004 0.000 0.206 12 L C 2.224 178.995 176.870 -0.165 0.000 1.074 12 L CA 1.366 56.120 54.840 -0.143 0.000 0.745 12 L CB -0.578 41.372 42.059 -0.182 0.000 0.898 12 L HN 0.186 nan 8.230 nan 0.000 0.433 13 I N -0.670 119.748 120.570 -0.254 0.000 2.185 13 I HA -0.410 3.762 4.170 0.004 0.000 0.246 13 I C 2.370 178.509 176.117 0.037 0.000 1.088 13 I CA 1.733 62.928 61.300 -0.177 0.000 1.347 13 I CB -0.490 37.310 38.000 -0.333 0.000 1.041 13 I HN 0.301 nan 8.210 nan 0.000 0.415 14 S N 0.268 115.959 115.700 -0.015 0.000 2.356 14 S HA -0.173 4.299 4.470 0.004 0.000 0.223 14 S C 1.933 176.557 174.600 0.039 0.000 1.032 14 S CA 1.052 59.261 58.200 0.015 0.000 1.005 14 S CB -0.253 62.941 63.200 -0.009 0.000 0.867 14 S HN 0.362 nan 8.310 nan 0.000 0.449 15 K N 0.839 121.251 120.400 0.019 0.000 2.020 15 K HA -0.166 4.156 4.320 0.004 0.000 0.212 15 K C 2.259 178.906 176.600 0.079 0.000 1.050 15 K CA 1.639 57.947 56.287 0.034 0.000 0.929 15 K CB -0.228 32.276 32.500 0.006 0.000 0.714 15 K HN 0.245 nan 8.250 nan 0.000 0.443 16 E N 0.170 120.419 120.200 0.081 0.000 2.072 16 E HA -0.131 4.221 4.350 0.004 0.000 0.191 16 E C 1.941 178.642 176.600 0.168 0.000 0.985 16 E CA 0.928 57.377 56.400 0.083 0.000 0.801 16 E CB -0.015 29.679 29.700 -0.010 0.000 0.750 16 E HN 0.156 nan 8.360 nan 0.000 0.452 17 R N 0.772 121.393 120.500 0.201 0.000 2.091 17 R HA -0.205 4.138 4.340 0.004 0.000 0.238 17 R C 2.188 178.591 176.300 0.173 0.000 1.136 17 R CA 1.868 57.984 56.100 0.026 0.000 0.959 17 R CB -0.078 30.188 30.300 -0.057 0.000 0.856 17 R HN 0.005 nan 8.270 nan 0.000 0.437 18 K N -0.216 120.262 120.400 0.129 0.000 2.063 18 K HA -0.091 4.231 4.320 0.004 0.000 0.208 18 K C 1.698 178.379 176.600 0.134 0.000 1.048 18 K CA 2.054 58.413 56.287 0.119 0.000 0.928 18 K CB 0.034 32.582 32.500 0.081 0.000 0.713 18 K HN 0.134 nan 8.250 nan 0.000 0.442 19 S N -0.503 115.307 115.700 0.184 0.000 2.489 19 S HA -0.032 4.440 4.470 0.004 0.000 0.228 19 S C 1.039 175.702 174.600 0.106 0.000 0.995 19 S CA 0.662 58.967 58.200 0.175 0.000 0.934 19 S CB -0.147 63.200 63.200 0.245 0.000 0.771 19 S HN 0.423 nan 8.310 nan 0.000 0.522 20 H N -0.734 118.256 119.070 -0.134 0.000 2.729 20 H HA 0.424 4.982 4.556 0.004 0.000 0.263 20 H C -0.505 174.416 175.328 -0.679 0.000 0.961 20 H CA -0.351 55.445 56.048 -0.421 0.000 1.217 20 H CB 0.263 29.743 29.762 -0.470 0.000 1.447 20 H HN 0.261 nan 8.280 nan 0.000 0.496 21 F N 1.430 121.361 119.950 -0.032 0.000 2.467 21 F HA 0.300 4.829 4.527 0.003 0.000 0.336 21 F C 0.351 176.156 175.800 0.009 0.000 1.123 21 F CA -1.627 56.350 58.000 -0.038 0.000 0.964 21 F CB 1.161 40.147 39.000 -0.024 0.000 1.136 21 F HN -0.104 nan 8.300 nan 0.000 0.447 22 I N -0.032 120.658 120.570 0.200 0.000 2.779 22 I HA 0.341 4.513 4.170 0.004 0.000 0.285 22 I C 0.717 176.960 176.117 0.211 0.000 1.134 22 I CA -0.630 60.779 61.300 0.181 0.000 1.398 22 I CB 0.643 38.743 38.000 0.167 0.000 1.404 22 I HN 0.685 nan 8.210 nan 0.000 0.587 23 T N 1.864 116.533 114.554 0.193 0.000 2.855 23 T HA 0.178 4.530 4.350 0.004 0.000 0.322 23 T C -1.604 173.192 174.700 0.160 0.000 1.088 23 T CA -0.861 61.342 62.100 0.171 0.000 1.104 23 T CB 0.519 69.501 68.868 0.190 0.000 0.996 23 T HN 0.567 nan 8.240 nan 0.000 0.549 24 P HA -0.069 nan 4.420 nan 0.000 0.215 24 P C 1.297 178.654 177.300 0.096 0.000 1.157 24 P CA 0.877 64.024 63.100 0.079 0.000 0.874 24 P CB -0.180 31.553 31.700 0.055 0.000 0.790 25 F N 0.645 120.598 119.950 0.006 0.000 2.126 25 F HA -0.201 4.328 4.527 0.004 0.000 0.299 25 F C 2.249 177.999 175.800 -0.084 0.000 1.096 25 F CA 1.691 59.652 58.000 -0.065 0.000 1.255 25 F CB -0.887 38.053 39.000 -0.100 0.000 0.997 25 F HN -0.138 nan 8.300 nan 0.000 0.479 26 A N 0.032 122.953 122.820 0.168 0.000 1.908 26 A HA -0.197 4.125 4.320 0.004 0.000 0.218 26 A C 2.081 179.766 177.584 0.167 0.000 1.181 26 A CA 1.821 54.015 52.037 0.260 0.000 0.627 26 A CB -1.210 18.039 19.000 0.415 0.000 0.818 26 A HN 0.492 nan 8.150 nan 0.000 0.445 27 L N -0.223 121.072 121.223 0.119 0.000 2.056 27 L HA -0.063 4.279 4.340 0.004 0.000 0.207 27 L C 2.362 179.265 176.870 0.055 0.000 1.078 27 L CA 1.811 56.724 54.840 0.123 0.000 0.749 27 L CB -0.607 41.538 42.059 0.143 0.000 0.901 27 L HN 0.134 nan 8.230 nan 0.000 0.433 28 V N -0.838 119.043 119.914 -0.055 0.000 2.295 28 V HA -0.345 3.778 4.120 0.004 0.000 0.246 28 V C 2.322 178.333 176.094 -0.138 0.000 1.049 28 V CA 2.220 64.447 62.300 -0.122 0.000 1.024 28 V CB -0.949 30.730 31.823 -0.240 0.000 0.648 28 V HN 0.618 nan 8.190 nan 0.000 0.447 29 Y N 1.068 121.098 120.300 -0.450 0.000 2.128 29 Y HA -0.310 4.242 4.550 0.004 0.000 0.284 29 Y C 2.685 178.599 175.900 0.024 0.000 1.154 29 Y CA 2.447 60.352 58.100 -0.325 0.000 1.149 29 Y CB -0.201 37.965 38.460 -0.491 0.000 0.976 29 Y HN 0.147 nan 8.280 nan 0.000 0.505 30 K N -0.748 119.792 120.400 0.233 0.000 2.044 30 K HA -0.212 4.110 4.320 0.004 0.000 0.210 30 K C 1.901 178.552 176.600 0.085 0.000 1.049 30 K CA 2.319 58.718 56.287 0.186 0.000 0.927 30 K CB -0.380 32.241 32.500 0.202 0.000 0.713 30 K HN 0.339 nan 8.250 nan 0.000 0.443 31 T N 0.664 115.269 114.554 0.085 0.000 2.746 31 T HA -0.143 4.209 4.350 0.004 0.000 0.267 31 T C 1.414 176.178 174.700 0.105 0.000 1.039 31 T CA 1.325 63.474 62.100 0.081 0.000 1.142 31 T CB -0.428 68.490 68.868 0.083 0.000 0.866 31 T HN 0.272 nan 8.240 nan 0.000 0.444 32 F N 1.470 121.384 119.950 -0.061 0.000 2.063 32 F HA -0.256 4.273 4.527 0.004 0.000 0.298 32 F C 2.463 178.219 175.800 -0.073 0.000 1.109 32 F CA 1.211 59.202 58.000 -0.016 0.000 1.212 32 F CB -0.624 38.221 39.000 -0.257 0.000 0.973 32 F HN 0.171 nan 8.300 nan 0.000 0.480 33 C N 0.024 119.292 119.300 -0.053 0.000 2.457 33 C HA -0.105 4.357 4.460 0.004 0.000 0.278 33 C C 2.418 177.340 174.990 -0.114 0.000 1.309 33 C CA 0.883 59.823 59.018 -0.131 0.000 1.735 33 C CB -1.081 26.582 27.740 -0.128 0.000 1.992 33 C HN 0.486 nan 8.230 nan 0.000 0.493 34 D N 1.066 121.428 120.400 -0.064 0.000 2.117 34 D HA -0.058 4.584 4.640 0.004 0.000 0.197 34 D C 1.882 178.101 176.300 -0.134 0.000 0.987 34 D CA 1.048 55.011 54.000 -0.061 0.000 0.829 34 D CB -0.383 40.410 40.800 -0.011 0.000 0.961 34 D HN 0.420 nan 8.370 nan 0.000 0.460 35 L N -0.387 120.728 121.223 -0.181 0.000 2.610 35 L HA 0.104 4.446 4.340 0.004 0.000 0.232 35 L C 1.265 177.762 176.870 -0.622 0.000 1.149 35 L CA 0.432 55.057 54.840 -0.357 0.000 0.872 35 L CB -0.337 41.542 42.059 -0.299 0.000 0.992 35 L HN 0.134 nan 8.230 nan 0.000 0.447 36 G N -0.977 107.545 108.800 -0.464 0.000 2.198 36 G HA2 -0.331 3.631 3.960 0.004 0.000 0.257 36 G HA3 -0.331 3.631 3.960 0.004 0.000 0.257 36 G C 0.293 174.848 174.900 -0.576 0.000 1.042 36 G CA 0.164 45.005 45.100 -0.431 0.000 0.791 36 G HN 0.314 nan 8.290 nan 0.000 0.502 37 Y N 0.991 120.931 120.300 -0.599 0.000 2.439 37 Y HA 0.003 4.555 4.550 0.004 0.000 0.292 37 Y C 2.495 178.007 175.900 -0.646 0.000 1.130 37 Y CA 1.258 58.877 58.100 -0.801 0.000 1.254 37 Y CB -0.004 37.686 38.460 -1.283 0.000 1.000 37 Y HN 0.514 nan 8.280 nan 0.000 0.554 38 D N -0.845 119.290 120.400 -0.441 0.000 2.378 38 D HA -0.139 4.503 4.640 0.004 0.000 0.222 38 D C 1.149 177.537 176.300 0.146 0.000 0.980 38 D CA 0.788 54.742 54.000 -0.077 0.000 0.907 38 D CB -0.185 40.580 40.800 -0.058 0.000 0.899 38 D HN 0.295 nan 8.370 nan 0.000 0.527 39 Q N -0.148 119.658 119.800 0.009 0.000 2.319 39 Q HA 0.147 4.489 4.340 0.004 0.000 0.209 39 Q C 0.275 176.293 176.000 0.029 0.000 0.884 39 Q CA 0.142 55.961 55.803 0.027 0.000 0.938 39 Q CB 0.948 29.652 28.738 -0.057 0.000 1.098 39 Q HN 0.357 nan 8.270 nan 0.000 0.517 40 K N 2.607 123.030 120.400 0.038 0.000 2.144 40 K HA 0.155 4.477 4.320 0.004 0.000 0.270 40 K C 0.328 177.080 176.600 0.254 0.000 1.005 40 K CA -0.417 55.871 56.287 0.002 0.000 0.932 40 K CB 0.634 32.921 32.500 -0.355 0.000 1.021 40 K HN 0.088 nan 8.250 nan 0.000 0.462 41 N N -0.484 118.331 118.700 0.192 0.000 2.364 41 N HA -0.048 4.694 4.740 0.004 0.000 0.264 41 N C 0.787 176.517 175.510 0.367 0.000 1.263 41 N CA -0.162 53.037 53.050 0.249 0.000 0.959 41 N CB 0.307 38.886 38.487 0.153 0.000 1.204 41 N HN 0.474 nan 8.380 nan 0.000 0.550 42 S N -1.435 114.447 115.700 0.304 0.000 2.382 42 S HA -0.164 4.308 4.470 0.004 0.000 0.228 42 S C 0.959 175.718 174.600 0.264 0.000 1.027 42 S CA 1.051 59.444 58.200 0.322 0.000 0.991 42 S CB -0.494 62.815 63.200 0.181 0.000 0.823 42 S HN 0.566 nan 8.310 nan 0.000 0.469 43 D N 0.549 121.052 120.400 0.172 0.000 2.218 43 D HA -0.072 4.570 4.640 0.004 0.000 0.204 43 D C 1.486 177.823 176.300 0.062 0.000 0.976 43 D CA 0.980 55.042 54.000 0.103 0.000 0.853 43 D CB -0.489 40.359 40.800 0.080 0.000 0.939 43 D HN 0.598 nan 8.370 nan 0.000 0.481 44 Y N 0.535 120.818 120.300 -0.028 0.000 2.128 44 Y HA -0.272 4.281 4.550 0.004 0.000 0.284 44 Y C 1.913 177.676 175.900 -0.229 0.000 1.154 44 Y CA 1.599 59.590 58.100 -0.182 0.000 1.149 44 Y CB -0.621 37.625 38.460 -0.357 0.000 0.976 44 Y HN -0.126 nan 8.280 nan 0.000 0.505 45 F N -0.795 119.069 119.950 -0.143 0.000 2.186 45 F HA -0.148 4.381 4.527 0.004 0.000 0.299 45 F C 2.193 177.850 175.800 -0.238 0.000 1.090 45 F CA 1.100 58.933 58.000 -0.278 0.000 1.307 45 F CB -0.956 37.947 39.000 -0.161 0.000 1.019 45 F HN 0.168 nan 8.300 nan 0.000 0.489 46 L N 0.442 121.688 121.223 0.038 0.000 2.046 46 L HA -0.178 4.164 4.340 0.004 0.000 0.208 46 L C 1.808 178.653 176.870 -0.042 0.000 1.077 46 L CA 1.928 56.775 54.840 0.011 0.000 0.747 46 L CB -0.806 41.275 42.059 0.036 0.000 0.896 46 L HN 0.029 nan 8.230 nan 0.000 0.432 47 N N -0.637 117.998 118.700 -0.108 0.000 2.415 47 N HA 0.066 4.808 4.740 0.004 0.000 0.174 47 N C 0.187 175.606 175.510 -0.152 0.000 1.048 47 N CA 0.516 53.506 53.050 -0.100 0.000 0.895 47 N CB 0.041 38.483 38.487 -0.075 0.000 1.036 47 N HN 0.463 nan 8.380 nan 0.000 0.449 48 N N 0.996 119.495 118.700 -0.335 0.000 2.480 48 N HA 0.168 4.910 4.740 0.004 0.000 0.281 48 N C -1.979 173.373 175.510 -0.262 0.000 1.381 48 N CA -0.811 52.029 53.050 -0.351 0.000 0.903 48 N CB 1.466 39.600 38.487 -0.588 0.000 1.274 48 N HN 0.191 nan 8.380 nan 0.000 0.505 49 P HA -0.030 nan 4.420 nan 0.000 0.217 49 P C 1.409 178.744 177.300 0.059 0.000 1.150 49 P CA 1.088 64.184 63.100 -0.006 0.000 0.832 49 P CB 0.404 32.138 31.700 0.056 0.000 0.787 50 S N 0.364 116.126 115.700 0.102 0.000 2.356 50 S HA -0.188 4.284 4.470 0.004 0.000 0.223 50 S C 2.057 176.701 174.600 0.073 0.000 1.032 50 S CA 1.418 59.696 58.200 0.130 0.000 1.005 50 S CB -0.906 62.414 63.200 0.201 0.000 0.867 50 S HN 0.353 nan 8.310 nan 0.000 0.449 51 E N 0.018 120.261 120.200 0.071 0.000 2.097 51 E HA -0.261 4.091 4.350 0.004 0.000 0.196 51 E C 1.946 178.616 176.600 0.117 0.000 1.000 51 E CA 1.437 57.892 56.400 0.091 0.000 0.804 51 E CB -0.276 29.489 29.700 0.109 0.000 0.740 51 E HN 0.714 nan 8.360 nan 0.000 0.454 52 Y N 0.761 121.050 120.300 -0.020 0.000 2.163 52 Y HA -0.141 4.411 4.550 0.004 0.000 0.288 52 Y C 1.959 177.788 175.900 -0.118 0.000 1.136 52 Y CA 1.725 59.770 58.100 -0.093 0.000 1.147 52 Y CB -0.232 38.116 38.460 -0.187 0.000 0.987 52 Y HN 0.007 nan 8.280 nan 0.000 0.509 53 I N 0.214 120.658 120.570 -0.210 0.000 2.179 53 I HA -0.320 3.852 4.170 0.004 0.000 0.242 53 I C 2.323 178.318 176.117 -0.203 0.000 1.088 53 I CA 1.667 62.787 61.300 -0.300 0.000 1.357 53 I CB -0.366 37.498 38.000 -0.226 0.000 1.051 53 I HN 0.270 nan 8.210 nan 0.000 0.409 54 I N 0.616 121.128 120.570 -0.096 0.000 2.226 54 I HA -0.300 3.872 4.170 0.004 0.000 0.245 54 I C 2.742 178.828 176.117 -0.052 0.000 1.100 54 I CA 1.413 62.682 61.300 -0.052 0.000 1.374 54 I CB -0.487 37.510 38.000 -0.005 0.000 1.057 54 I HN 0.192 nan 8.210 nan 0.000 0.413 55 A N 0.481 123.274 122.820 -0.044 0.000 1.930 55 A HA -0.177 4.145 4.320 0.004 0.000 0.217 55 A C 2.363 179.928 177.584 -0.031 0.000 1.175 55 A CA 1.282 53.322 52.037 0.005 0.000 0.627 55 A CB -0.394 18.674 19.000 0.113 0.000 0.815 55 A HN 0.254 nan 8.150 nan 0.000 0.443 56 M N -0.651 118.838 119.600 -0.185 0.000 2.086 56 M HA -0.102 4.380 4.480 0.004 0.000 0.261 56 M C 2.244 178.502 176.300 -0.070 0.000 1.067 56 M CA 1.352 56.538 55.300 -0.191 0.000 1.116 56 M CB -1.137 31.181 32.600 -0.469 0.000 1.348 56 M HN 0.341 nan 8.290 nan 0.000 0.407 57 R N 0.334 120.788 120.500 -0.077 0.000 2.073 57 R HA -0.100 4.242 4.340 0.004 0.000 0.234 57 R C 2.195 178.522 176.300 0.046 0.000 1.134 57 R CA 1.093 57.176 56.100 -0.028 0.000 0.952 57 R CB -0.618 29.635 30.300 -0.079 0.000 0.850 57 R HN 0.416 nan 8.270 nan 0.000 0.433 58 K N 0.451 120.873 120.400 0.038 0.000 2.044 58 K HA -0.135 4.187 4.320 0.004 0.000 0.210 58 K C 1.767 178.455 176.600 0.147 0.000 1.049 58 K CA 1.344 57.686 56.287 0.093 0.000 0.927 58 K CB -0.151 32.382 32.500 0.055 0.000 0.713 58 K HN 0.266 nan 8.250 nan 0.000 0.443 59 N N 0.165 118.927 118.700 0.104 0.000 2.333 59 N HA -0.074 4.668 4.740 0.004 0.000 0.178 59 N C 1.993 177.585 175.510 0.137 0.000 1.018 59 N CA 0.597 53.709 53.050 0.104 0.000 0.882 59 N CB -0.173 38.355 38.487 0.069 0.000 0.984 59 N HN 0.179 nan 8.380 nan 0.000 0.434 60 C N 0.598 119.984 119.300 0.145 0.000 2.413 60 C HA -0.121 4.342 4.460 0.004 0.000 0.276 60 C C 2.486 177.652 174.990 0.293 0.000 1.248 60 C CA 0.287 59.413 59.018 0.180 0.000 1.742 60 C CB -1.282 26.538 27.740 0.133 0.000 2.017 60 C HN 0.610 nan 8.230 nan 0.000 0.481 61 W N 1.414 122.764 121.300 0.084 0.000 2.379 61 W HA -0.159 4.504 4.660 0.004 0.000 0.307 61 W C 2.566 179.188 176.519 0.172 0.000 1.200 61 W CA 1.632 59.059 57.345 0.135 0.000 1.297 61 W CB -0.429 29.076 29.460 0.075 0.000 1.140 61 W HN 0.343 nan 8.180 nan 0.000 0.507 62 K N 0.697 121.187 120.400 0.150 0.000 2.074 62 K HA -0.304 4.018 4.320 0.004 0.000 0.209 62 K C 1.795 178.398 176.600 0.005 0.000 1.048 62 K CA 2.269 58.572 56.287 0.026 0.000 0.926 62 K CB -0.359 32.182 32.500 0.068 0.000 0.713 62 K HN 0.032 nan 8.250 nan 0.000 0.444 63 E N -1.014 119.243 120.200 0.094 0.000 2.502 63 E HA -0.079 4.273 4.350 0.004 0.000 0.194 63 E C 1.177 177.914 176.600 0.228 0.000 1.062 63 E CA 0.287 56.768 56.400 0.136 0.000 0.867 63 E CB 0.037 29.832 29.700 0.159 0.000 0.888 63 E HN 0.377 nan 8.360 nan 0.000 0.510 64 F N 0.073 120.018 119.950 -0.009 0.000 2.490 64 F HA 0.216 4.746 4.527 0.004 0.000 0.280 64 F C 1.914 177.626 175.800 -0.146 0.000 1.030 64 F CA 0.685 58.682 58.000 -0.006 0.000 1.367 64 F CB -0.148 38.825 39.000 -0.044 0.000 1.131 64 F HN 0.018 nan 8.300 nan 0.000 0.632 65 E N 1.435 121.343 120.200 -0.488 0.000 2.070 65 E HA -0.180 4.172 4.350 0.004 0.000 0.197 65 E C -0.723 175.636 176.600 -0.401 0.000 1.004 65 E CA 2.347 58.351 56.400 -0.660 0.000 0.805 65 E CB -1.611 27.585 29.700 -0.839 0.000 0.744 65 E HN 0.268 nan 8.360 nan 0.000 0.451 66 P HA -0.089 nan 4.420 nan 0.000 0.217 66 P C 0.929 178.061 177.300 -0.281 0.000 1.150 66 P CA 1.110 64.037 63.100 -0.289 0.000 0.832 66 P CB -0.130 31.365 31.700 -0.342 0.000 0.787 67 F N 0.035 119.875 119.950 -0.184 0.000 2.206 67 F HA -0.053 4.476 4.527 0.003 0.000 0.298 67 F C 2.404 178.178 175.800 -0.043 0.000 1.090 67 F CA 0.936 58.860 58.000 -0.127 0.000 1.323 67 F CB -0.911 38.017 39.000 -0.121 0.000 1.028 67 F HN -0.008 nan 8.300 nan 0.000 0.492 68 E N 0.316 120.450 120.200 -0.109 0.000 2.110 68 E HA -0.210 4.143 4.350 0.004 0.000 0.193 68 E C 2.184 178.848 176.600 0.106 0.000 0.988 68 E CA 0.990 57.349 56.400 -0.069 0.000 0.804 68 E CB 0.024 29.383 29.700 -0.568 0.000 0.745 68 E HN 0.301 nan 8.360 nan 0.000 0.458 69 K N 0.312 120.709 120.400 -0.004 0.000 2.057 69 K HA -0.157 4.165 4.320 0.004 0.000 0.207 69 K C 2.084 178.729 176.600 0.075 0.000 1.049 69 K CA 1.344 57.645 56.287 0.023 0.000 0.931 69 K CB -0.009 32.465 32.500 -0.042 0.000 0.714 69 K HN 0.215 nan 8.250 nan 0.000 0.440 70 E N -0.235 120.024 120.200 0.099 0.000 2.072 70 E HA -0.176 4.176 4.350 0.004 0.000 0.191 70 E C 1.843 178.553 176.600 0.182 0.000 0.985 70 E CA 0.821 57.295 56.400 0.123 0.000 0.801 70 E CB -0.157 29.649 29.700 0.175 0.000 0.750 70 E HN 0.197 nan 8.360 nan 0.000 0.452 71 F N 1.916 121.944 119.950 0.130 0.000 2.126 71 F HA -0.233 4.297 4.527 0.005 0.000 0.299 71 F C 2.315 178.183 175.800 0.114 0.000 1.096 71 F CA 1.691 59.770 58.000 0.132 0.000 1.255 71 F CB -0.459 38.697 39.000 0.261 0.000 0.997 71 F HN -0.113 nan 8.300 nan 0.000 0.479 72 T N -0.638 113.996 114.554 0.133 0.000 2.708 72 T HA -0.172 4.180 4.350 0.004 0.000 0.266 72 T C 1.885 176.578 174.700 -0.012 0.000 1.037 72 T CA 2.063 64.189 62.100 0.044 0.000 1.146 72 T CB -0.633 68.315 68.868 0.133 0.000 0.865 72 T HN 0.301 nan 8.240 nan 0.000 0.435 73 T N 1.460 116.017 114.554 0.005 0.000 2.788 73 T HA -0.073 4.279 4.350 0.004 0.000 0.268 73 T C 2.030 176.695 174.700 -0.059 0.000 1.044 73 T CA 1.063 63.153 62.100 -0.017 0.000 1.139 73 T CB -0.155 68.704 68.868 -0.014 0.000 0.867 73 T HN 0.310 nan 8.240 nan 0.000 0.454 74 R N 0.316 120.765 120.500 -0.087 0.000 2.083 74 R HA -0.099 4.243 4.340 0.004 0.000 0.237 74 R C 2.316 178.564 176.300 -0.086 0.000 1.137 74 R CA 1.460 57.488 56.100 -0.120 0.000 0.951 74 R CB -0.217 30.029 30.300 -0.089 0.000 0.851 74 R HN 0.209 nan 8.270 nan 0.000 0.434 75 M N 0.578 120.129 119.600 -0.082 0.000 2.080 75 M HA -0.157 4.325 4.480 0.004 0.000 0.260 75 M C 2.306 178.845 176.300 0.398 0.000 1.068 75 M CA 1.524 56.929 55.300 0.175 0.000 1.109 75 M CB -1.002 31.506 32.600 -0.154 0.000 1.342 75 M HN 0.228 nan 8.290 nan 0.000 0.405 76 L N -0.419 120.925 121.223 0.201 0.000 2.131 76 L HA -0.199 4.143 4.340 0.004 0.000 0.210 76 L C 2.313 179.193 176.870 0.016 0.000 1.092 76 L CA 0.862 55.795 54.840 0.156 0.000 0.759 76 L CB -0.748 41.398 42.059 0.145 0.000 0.903 76 L HN 0.288 nan 8.230 nan 0.000 0.435 77 S N -1.137 114.513 115.700 -0.085 0.000 2.442 77 S HA -0.180 4.292 4.470 0.004 0.000 0.236 77 S C 1.717 176.175 174.600 -0.236 0.000 1.007 77 S CA 1.073 59.144 58.200 -0.216 0.000 0.965 77 S CB -0.402 62.613 63.200 -0.308 0.000 0.773 77 S HN 0.414 nan 8.310 nan 0.000 0.504 78 Y N 1.568 121.837 120.300 -0.052 0.000 2.421 78 Y HA 0.069 4.621 4.550 0.003 0.000 0.292 78 Y C 1.938 177.730 175.900 -0.181 0.000 1.136 78 Y CA 0.477 58.541 58.100 -0.060 0.000 1.255 78 Y CB -0.497 37.991 38.460 0.046 0.000 0.991 78 Y HN 0.201 nan 8.280 nan 0.000 0.552 79 L N -0.160 120.940 121.223 -0.204 0.000 2.240 79 L HA -0.021 4.321 4.340 0.004 0.000 0.211 79 L C 0.517 177.217 176.870 -0.284 0.000 1.106 79 L CA 0.274 54.797 54.840 -0.527 0.000 0.793 79 L CB -0.393 41.065 42.059 -1.002 0.000 0.927 79 L HN 0.091 nan 8.230 nan 0.000 0.446 80 I N 1.098 121.600 120.570 -0.114 0.000 2.517 80 I HA -0.021 4.151 4.170 0.004 0.000 0.285 80 I C -0.098 176.010 176.117 -0.015 0.000 1.106 80 I CA 0.222 61.488 61.300 -0.056 0.000 1.402 80 I CB 0.187 38.089 38.000 -0.163 0.000 1.399 80 I HN -0.029 nan 8.210 nan 0.000 0.535 81 D N 6.668 127.101 120.400 0.055 0.000 2.472 81 D HA 0.141 4.784 4.640 0.004 0.000 0.234 81 D C 0.914 177.236 176.300 0.036 0.000 1.088 81 D CA -0.313 53.723 54.000 0.060 0.000 0.882 81 D CB 0.854 41.724 40.800 0.116 0.000 1.037 81 D HN 0.501 nan 8.370 nan 0.000 0.520 82 E N 1.810 122.016 120.200 0.010 0.000 2.058 82 E HA -0.207 4.145 4.350 0.004 0.000 0.194 82 E C 1.124 177.729 176.600 0.008 0.000 0.997 82 E CA 1.251 57.651 56.400 -0.001 0.000 0.801 82 E CB 0.357 30.051 29.700 -0.010 0.000 0.746 82 E HN 0.606 nan 8.360 nan 0.000 0.450 83 E N 0.260 120.469 120.200 0.014 0.000 2.106 83 E HA -0.164 4.189 4.350 0.004 0.000 0.192 83 E C 2.151 178.761 176.600 0.017 0.000 0.984 83 E CA 0.491 56.900 56.400 0.014 0.000 0.806 83 E CB -0.041 29.668 29.700 0.015 0.000 0.750 83 E HN 0.083 nan 8.360 nan 0.000 0.458 84 R N 1.264 121.780 120.500 0.026 0.000 2.092 84 R HA -0.090 4.252 4.340 0.004 0.000 0.231 84 R C 2.310 178.625 176.300 0.026 0.000 1.119 84 R CA 1.328 57.444 56.100 0.027 0.000 0.970 84 R CB -0.105 30.220 30.300 0.041 0.000 0.864 84 R HN 0.309 nan 8.270 nan 0.000 0.440 85 I N -0.845 119.742 120.570 0.028 0.000 3.968 85 I HA 0.117 4.289 4.170 0.004 0.000 0.328 85 I C -0.319 175.805 176.117 0.011 0.000 1.290 85 I CA -0.497 60.816 61.300 0.023 0.000 1.163 85 I CB 0.002 38.017 38.000 0.026 0.000 1.024 85 I HN -0.099 nan 8.210 nan 0.000 0.413 86 K N 2.303 122.708 120.400 0.008 0.000 2.419 86 K HA 0.038 4.360 4.320 0.004 0.000 0.282 86 K C -0.450 176.153 176.600 0.006 0.000 1.056 86 K CA 0.251 56.541 56.287 0.004 0.000 1.035 86 K CB 0.266 32.767 32.500 0.003 0.000 0.921 86 K HN 0.222 nan 8.250 nan 0.000 0.472 87 D N 1.085 121.488 120.400 0.006 0.000 2.954 87 D HA -0.159 4.484 4.640 0.004 0.000 0.200 87 D C -0.185 176.123 176.300 0.014 0.000 1.022 87 D CA 1.033 55.038 54.000 0.009 0.000 1.003 87 D CB -1.057 39.748 40.800 0.008 0.000 1.073 87 D HN 0.673 nan 8.370 nan 0.000 0.438 88 M N 0.911 120.520 119.600 0.015 0.000 2.241 88 M HA 0.118 4.600 4.480 0.004 0.000 0.335 88 M C 1.155 177.472 176.300 0.028 0.000 1.122 88 M CA 0.146 55.459 55.300 0.022 0.000 1.164 88 M CB 1.039 33.650 32.600 0.019 0.000 1.459 88 M HN 0.096 nan 8.290 nan 0.000 0.461 89 S N 2.233 117.961 115.700 0.045 0.000 2.572 89 S HA 0.165 4.637 4.470 0.004 0.000 0.279 89 S C -2.090 172.549 174.600 0.065 0.000 1.341 89 S CA -1.136 57.102 58.200 0.064 0.000 1.043 89 S CB 0.478 63.734 63.200 0.093 0.000 0.887 89 S HN 0.446 nan 8.310 nan 0.000 0.516 90 P HA -0.110 nan 4.420 nan 0.000 0.216 90 P C 1.168 178.511 177.300 0.070 0.000 1.150 90 P CA 1.119 64.247 63.100 0.047 0.000 0.837 90 P CB -0.183 31.544 31.700 0.044 0.000 0.786 91 Y N 1.081 121.384 120.300 0.005 0.000 2.145 91 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 91 Y C 1.758 177.672 175.900 0.022 0.000 1.145 91 Y CA 1.771 59.879 58.100 0.012 0.000 1.148 91 Y CB -0.860 37.607 38.460 0.011 0.000 0.981 91 Y HN -0.138 nan 8.280 nan 0.000 0.507 92 D N 0.253 120.659 120.400 0.011 0.000 2.144 92 D HA -0.137 4.505 4.640 0.004 0.000 0.200 92 D C 2.304 178.555 176.300 -0.081 0.000 0.978 92 D CA 1.330 55.287 54.000 -0.071 0.000 0.833 92 D CB -0.574 40.261 40.800 0.058 0.000 0.961 92 D HN 0.497 nan 8.370 nan 0.000 0.470 93 A N 0.763 123.563 122.820 -0.034 0.000 1.883 93 A HA -0.177 4.145 4.320 0.004 0.000 0.217 93 A C 2.356 179.934 177.584 -0.011 0.000 1.186 93 A CA 1.092 53.121 52.037 -0.013 0.000 0.624 93 A CB -0.712 18.279 19.000 -0.014 0.000 0.822 93 A HN 0.211 nan 8.150 nan 0.000 0.444 94 I N -1.350 119.177 120.570 -0.071 0.000 2.163 94 I HA -0.220 3.953 4.170 0.004 0.000 0.240 94 I C 2.745 178.841 176.117 -0.034 0.000 1.081 94 I CA 0.924 62.198 61.300 -0.043 0.000 1.353 94 I CB -0.405 37.552 38.000 -0.073 0.000 1.054 94 I HN 0.226 nan 8.210 nan 0.000 0.407 95 R N 0.767 121.130 120.500 -0.229 0.000 2.112 95 R HA -0.276 4.067 4.340 0.004 0.000 0.242 95 R C 1.925 178.184 176.300 -0.068 0.000 1.137 95 R CA 2.393 58.364 56.100 -0.214 0.000 0.944 95 R CB -1.063 29.000 30.300 -0.393 0.000 0.857 95 R HN 0.426 nan 8.270 nan 0.000 0.435 96 D N -0.306 120.070 120.400 -0.039 0.000 2.106 96 D HA -0.203 4.439 4.640 0.004 0.000 0.191 96 D C 1.821 178.161 176.300 0.066 0.000 0.997 96 D CA 1.197 55.199 54.000 0.004 0.000 0.834 96 D CB -0.225 40.587 40.800 0.018 0.000 0.956 96 D HN 0.154 nan 8.370 nan 0.000 0.448 97 F N 0.684 120.634 119.950 0.001 0.000 2.126 97 F HA -0.196 4.332 4.527 0.002 0.000 0.299 97 F C 2.468 178.323 175.800 0.091 0.000 1.096 97 F CA 2.228 60.288 58.000 0.099 0.000 1.255 97 F CB -0.752 38.277 39.000 0.050 0.000 0.997 97 F HN 0.122 nan 8.300 nan 0.000 0.479 98 T N -2.453 112.180 114.554 0.132 0.000 3.035 98 T HA -0.107 4.245 4.350 0.004 0.000 0.268 98 T C 1.764 176.448 174.700 -0.027 0.000 1.109 98 T CA 1.201 63.326 62.100 0.043 0.000 1.119 98 T CB -0.299 68.609 68.868 0.066 0.000 0.900 98 T HN 0.360 nan 8.240 nan 0.000 0.503 99 M N 0.197 119.764 119.600 -0.054 0.000 2.552 99 M HA 0.268 4.750 4.480 0.004 0.000 0.264 99 M C 2.380 178.591 176.300 -0.148 0.000 1.159 99 M CA 1.044 56.297 55.300 -0.078 0.000 1.176 99 M CB -0.057 32.503 32.600 -0.066 0.000 1.327 99 M HN 0.208 nan 8.290 nan 0.000 0.481 100 E N 0.197 120.249 120.200 -0.247 0.000 2.216 100 E HA -0.086 4.266 4.350 0.004 0.000 0.192 100 E C 0.376 176.565 176.600 -0.684 0.000 0.988 100 E CA 1.314 57.416 56.400 -0.496 0.000 0.834 100 E CB 0.220 29.504 29.700 -0.694 0.000 0.772 100 E HN 0.548 nan 8.360 nan 0.000 0.479 101 Y N -1.181 118.909 120.300 -0.350 0.000 2.707 101 Y HA 0.274 4.826 4.550 0.003 0.000 0.249 101 Y C -1.725 174.083 175.900 -0.154 0.000 1.166 101 Y CA -1.147 56.712 58.100 -0.402 0.000 1.184 101 Y CB 1.058 38.989 38.460 -0.881 0.000 1.240 101 Y HN 0.146 nan 8.280 nan 0.000 0.547 102 P HA -0.089 nan 4.420 nan 0.000 0.226 102 P C 1.106 178.507 177.300 0.169 0.000 1.153 102 P CA 1.353 64.499 63.100 0.078 0.000 0.777 102 P CB 0.329 32.049 31.700 0.034 0.000 0.794 103 T N -0.678 114.000 114.554 0.205 0.000 2.770 103 T HA -0.083 4.269 4.350 0.004 0.000 0.258 103 T C 1.550 176.417 174.700 0.278 0.000 1.039 103 T CA 1.311 63.540 62.100 0.215 0.000 1.143 103 T CB -0.935 67.996 68.868 0.105 0.000 0.866 103 T HN 0.235 nan 8.240 nan 0.000 0.428 104 H N 1.351 120.535 119.070 0.192 0.000 2.289 104 H HA -0.041 4.518 4.556 0.004 0.000 0.294 104 H C 2.160 177.683 175.328 0.326 0.000 1.095 104 H CA 1.563 57.770 56.048 0.265 0.000 1.256 104 H CB -0.728 29.039 29.762 0.008 0.000 1.359 104 H HN 0.297 nan 8.280 nan 0.000 0.487 105 I N -0.556 120.215 120.570 0.335 0.000 2.127 105 I HA -0.347 3.826 4.170 0.004 0.000 0.241 105 I C 2.228 178.499 176.117 0.257 0.000 1.075 105 I CA 1.726 63.184 61.300 0.263 0.000 1.334 105 I CB -0.475 37.628 38.000 0.172 0.000 1.040 105 I HN 0.220 nan 8.210 nan 0.000 0.405 106 Y N 2.208 122.594 120.300 0.143 0.000 2.151 106 Y HA -0.351 4.201 4.550 0.003 0.000 0.284 106 Y C 2.181 178.149 175.900 0.114 0.000 1.166 106 Y CA 2.013 60.180 58.100 0.111 0.000 1.163 106 Y CB -0.430 38.078 38.460 0.081 0.000 0.974 106 Y HN 0.229 nan 8.280 nan 0.000 0.511 107 D N -0.061 120.383 120.400 0.074 0.000 2.144 107 D HA -0.159 4.483 4.640 0.004 0.000 0.200 107 D C 2.198 178.451 176.300 -0.078 0.000 0.978 107 D CA 1.281 55.253 54.000 -0.046 0.000 0.833 107 D CB -0.612 40.245 40.800 0.094 0.000 0.961 107 D HN 0.414 nan 8.370 nan 0.000 0.470 108 L N 1.250 122.498 121.223 0.041 0.000 1.989 108 L HA -0.143 4.200 4.340 0.004 0.000 0.211 108 L C 2.121 178.992 176.870 0.003 0.000 1.071 108 L CA 2.182 57.028 54.840 0.010 0.000 0.749 108 L CB -1.021 41.129 42.059 0.152 0.000 0.890 108 L HN -0.007 nan 8.230 nan 0.000 0.431 109 A N -0.731 122.088 122.820 -0.002 0.000 1.933 109 A HA -0.198 4.124 4.320 0.004 0.000 0.218 109 A C 2.260 179.781 177.584 -0.104 0.000 1.175 109 A CA 1.887 53.915 52.037 -0.016 0.000 0.628 109 A CB -1.076 17.933 19.000 0.014 0.000 0.814 109 A HN 0.545 nan 8.150 nan 0.000 0.444 110 L N -0.122 120.924 121.223 -0.294 0.000 2.012 110 L HA -0.131 4.212 4.340 0.004 0.000 0.210 110 L C 2.555 179.342 176.870 -0.137 0.000 1.073 110 L CA 2.690 57.343 54.840 -0.312 0.000 0.748 110 L CB -0.937 40.793 42.059 -0.548 0.000 0.891 110 L HN 0.331 nan 8.230 nan 0.000 0.431 111 S N -0.578 115.057 115.700 -0.107 0.000 2.383 111 S HA -0.198 4.274 4.470 0.004 0.000 0.229 111 S C 1.867 176.459 174.600 -0.013 0.000 1.030 111 S CA 1.592 59.761 58.200 -0.051 0.000 1.002 111 S CB -0.422 62.752 63.200 -0.043 0.000 0.829 111 S HN 0.645 nan 8.310 nan 0.000 0.467 112 N N 0.592 119.303 118.700 0.019 0.000 2.106 112 N HA -0.059 4.683 4.740 0.004 0.000 0.188 112 N C 1.938 177.485 175.510 0.062 0.000 1.029 112 N CA 1.712 54.800 53.050 0.064 0.000 0.848 112 N CB -1.345 37.211 38.487 0.114 0.000 1.007 112 N HN 0.436 nan 8.380 nan 0.000 0.423 113 T N 1.171 115.750 114.554 0.042 0.000 2.759 113 T HA -0.122 4.231 4.350 0.004 0.000 0.269 113 T C 1.646 176.357 174.700 0.018 0.000 1.042 113 T CA 1.171 63.298 62.100 0.045 0.000 1.140 113 T CB -0.004 68.886 68.868 0.036 0.000 0.864 113 T HN 0.161 nan 8.240 nan 0.000 0.455 114 Q N 0.615 120.411 119.800 -0.006 0.000 2.079 114 Q HA -0.056 4.286 4.340 0.004 0.000 0.200 114 Q C 2.627 178.613 176.000 -0.024 0.000 0.974 114 Q CA 1.542 57.335 55.803 -0.015 0.000 0.840 114 Q CB -0.960 27.763 28.738 -0.024 0.000 0.898 114 Q HN 0.568 nan 8.270 nan 0.000 0.430 115 S N 0.756 116.438 115.700 -0.031 0.000 2.351 115 S HA -0.194 4.278 4.470 0.004 0.000 0.220 115 S C 1.972 176.533 174.600 -0.066 0.000 1.035 115 S CA 1.247 59.410 58.200 -0.061 0.000 1.031 115 S CB -0.020 63.125 63.200 -0.091 0.000 0.928 115 S HN 0.309 nan 8.310 nan 0.000 0.433 116 R N 0.384 120.877 120.500 -0.011 0.000 2.103 116 R HA -0.088 4.255 4.340 0.004 0.000 0.242 116 R C 2.766 179.038 176.300 -0.047 0.000 1.142 116 R CA 1.950 58.045 56.100 -0.008 0.000 0.960 116 R CB -0.344 30.034 30.300 0.130 0.000 0.858 116 R HN 0.462 nan 8.270 nan 0.000 0.439 117 R N -0.422 120.062 120.500 -0.027 0.000 2.070 117 R HA -0.101 4.241 4.340 0.004 0.000 0.233 117 R C 2.572 178.853 176.300 -0.032 0.000 1.137 117 R CA 1.698 57.780 56.100 -0.029 0.000 0.945 117 R CB -0.487 29.805 30.300 -0.013 0.000 0.845 117 R HN 0.113 nan 8.270 nan 0.000 0.430 118 S N 0.407 116.086 115.700 -0.034 0.000 2.368 118 S HA -0.112 4.360 4.470 0.004 0.000 0.225 118 S C 1.960 176.538 174.600 -0.036 0.000 1.030 118 S CA 1.128 59.311 58.200 -0.028 0.000 0.999 118 S CB -0.004 63.178 63.200 -0.029 0.000 0.844 118 S HN 0.235 nan 8.310 nan 0.000 0.459 119 R N 0.527 120.981 120.500 -0.076 0.000 2.096 119 R HA 0.015 4.357 4.340 0.004 0.000 0.235 119 R C 2.596 178.844 176.300 -0.086 0.000 1.127 119 R CA 1.210 57.243 56.100 -0.112 0.000 0.968 119 R CB -0.513 29.639 30.300 -0.247 0.000 0.861 119 R HN 0.492 nan 8.270 nan 0.000 0.440 120 A N 0.647 123.417 122.820 -0.084 0.000 1.898 120 A HA -0.066 4.256 4.320 0.004 0.000 0.216 120 A C 2.350 179.944 177.584 0.018 0.000 1.181 120 A CA 1.723 53.718 52.037 -0.069 0.000 0.620 120 A CB -1.000 17.932 19.000 -0.112 0.000 0.819 120 A HN 0.458 nan 8.150 nan 0.000 0.442 121 G N -0.294 108.527 108.800 0.035 0.000 2.404 121 G HA2 -0.228 3.734 3.960 0.004 0.000 0.215 121 G HA3 -0.228 3.734 3.960 0.004 0.000 0.215 121 G C 1.647 176.612 174.900 0.108 0.000 1.174 121 G CA 1.407 46.569 45.100 0.103 0.000 0.780 121 G HN 0.516 nan 8.290 nan 0.000 0.537 122 K N 0.876 121.311 120.400 0.058 0.000 2.097 122 K HA 0.031 4.354 4.320 0.004 0.000 0.205 122 K C 2.311 178.955 176.600 0.073 0.000 1.050 122 K CA 1.365 57.688 56.287 0.060 0.000 0.938 122 K CB -0.297 32.231 32.500 0.046 0.000 0.718 122 K HN 0.432 nan 8.250 nan 0.000 0.442 123 E N -0.890 119.346 120.200 0.060 0.000 2.072 123 E HA -0.160 4.193 4.350 0.004 0.000 0.191 123 E C 1.716 178.380 176.600 0.106 0.000 0.985 123 E CA 1.038 57.471 56.400 0.053 0.000 0.801 123 E CB -0.259 29.453 29.700 0.020 0.000 0.750 123 E HN 0.262 nan 8.360 nan 0.000 0.452 124 F N 2.303 122.231 119.950 -0.037 0.000 2.102 124 F HA -0.176 4.354 4.527 0.004 0.000 0.298 124 F C 1.814 177.605 175.800 -0.014 0.000 1.105 124 F CA 1.668 59.647 58.000 -0.035 0.000 1.239 124 F CB -0.192 38.794 39.000 -0.023 0.000 0.991 124 F HN -0.070 nan 8.300 nan 0.000 0.474 125 E N -0.455 119.704 120.200 -0.068 0.000 2.077 125 E HA -0.167 4.185 4.350 0.004 0.000 0.193 125 E C 2.338 178.886 176.600 -0.086 0.000 0.989 125 E CA 1.591 57.901 56.400 -0.150 0.000 0.800 125 E CB -0.332 29.343 29.700 -0.042 0.000 0.746 125 E HN 0.288 nan 8.360 nan 0.000 0.452 126 S N 0.752 116.457 115.700 0.007 0.000 2.368 126 S HA -0.145 4.327 4.470 0.004 0.000 0.225 126 S C 2.045 176.605 174.600 -0.067 0.000 1.030 126 S CA 0.850 59.076 58.200 0.043 0.000 0.999 126 S CB -0.211 63.020 63.200 0.052 0.000 0.844 126 S HN 0.184 nan 8.310 nan 0.000 0.459 127 I N 1.392 121.924 120.570 -0.063 0.000 2.163 127 I HA -0.204 3.969 4.170 0.004 0.000 0.243 127 I C 2.031 178.153 176.117 0.007 0.000 1.085 127 I CA 1.196 62.480 61.300 -0.026 0.000 1.347 127 I CB -0.325 37.656 38.000 -0.032 0.000 1.044 127 I HN 0.237 nan 8.210 nan 0.000 0.408 128 L N 0.139 121.272 121.223 -0.149 0.000 2.141 128 L HA -0.205 4.137 4.340 0.004 0.000 0.209 128 L C 2.571 179.344 176.870 -0.162 0.000 1.094 128 L CA 1.293 56.022 54.840 -0.185 0.000 0.763 128 L CB -0.621 41.241 42.059 -0.329 0.000 0.908 128 L HN 0.346 nan 8.230 nan 0.000 0.437 129 E N 0.976 121.085 120.200 -0.152 0.000 2.047 129 E HA -0.224 4.128 4.350 0.004 0.000 0.191 129 E C 2.337 178.764 176.600 -0.287 0.000 0.987 129 E CA 1.142 57.437 56.400 -0.176 0.000 0.799 129 E CB -0.080 29.570 29.700 -0.084 0.000 0.752 129 E HN 0.450 nan 8.360 nan 0.000 0.449 130 L N 0.683 121.736 121.223 -0.285 0.000 2.201 130 L HA -0.145 4.197 4.340 0.004 0.000 0.212 130 L C 2.626 179.206 176.870 -0.484 0.000 1.105 130 L CA 0.272 54.826 54.840 -0.477 0.000 0.775 130 L CB -0.315 41.348 42.059 -0.661 0.000 0.913 130 L HN 0.301 nan 8.230 nan 0.000 0.440 131 L N -0.518 120.505 121.223 -0.333 0.000 2.012 131 L HA -0.240 4.102 4.340 0.004 0.000 0.210 131 L C 2.457 179.063 176.870 -0.440 0.000 1.073 131 L CA 1.961 56.522 54.840 -0.466 0.000 0.748 131 L CB -0.396 41.529 42.059 -0.223 0.000 0.891 131 L HN 0.163 nan 8.230 nan 0.000 0.431 132 M N -1.299 118.101 119.600 -0.333 0.000 2.132 132 M HA -0.170 4.312 4.480 0.004 0.000 0.263 132 M C 2.345 178.413 176.300 -0.387 0.000 1.065 132 M CA 1.752 56.883 55.300 -0.283 0.000 1.122 132 M CB -1.104 31.364 32.600 -0.219 0.000 1.365 132 M HN 0.347 nan 8.290 nan 0.000 0.411 133 M N -0.483 118.750 119.600 -0.611 0.000 2.117 133 M HA -0.106 4.377 4.480 0.004 0.000 0.262 133 M C 2.250 178.256 176.300 -0.490 0.000 1.065 133 M CA 1.772 56.541 55.300 -0.884 0.000 1.114 133 M CB -0.997 30.932 32.600 -1.119 0.000 1.361 133 M HN 0.410 nan 8.290 nan 0.000 0.408 134 G N -0.195 108.214 108.800 -0.652 0.000 2.422 134 G HA2 -0.076 3.886 3.960 0.004 0.000 0.218 134 G HA3 -0.076 3.886 3.960 0.004 0.000 0.218 134 G C 1.540 176.125 174.900 -0.525 0.000 1.140 134 G CA 0.818 45.340 45.100 -0.964 0.000 0.775 134 G HN 0.550 nan 8.290 nan 0.000 0.545 135 A N -0.179 122.419 122.820 -0.371 0.000 2.168 135 A HA 0.413 4.735 4.320 0.004 0.000 0.215 135 A C 2.149 179.740 177.584 0.010 0.000 1.152 135 A CA 1.451 53.469 52.037 -0.031 0.000 0.716 135 A CB -0.545 18.437 19.000 -0.030 0.000 0.794 135 A HN 1.606 nan 8.150 nan 0.000 0.465 136 G N -1.142 107.652 108.800 -0.010 0.000 2.143 136 G HA2 -0.235 3.727 3.960 0.004 0.000 0.248 136 G HA3 -0.235 3.727 3.960 0.004 0.000 0.248 136 G C 0.089 175.048 174.900 0.098 0.000 0.991 136 G CA 0.326 45.473 45.100 0.079 0.000 0.689 136 G HN 0.491 nan 8.290 nan 0.000 0.522 137 I N 2.630 123.240 120.570 0.066 0.000 2.395 137 I HA 0.288 4.460 4.170 0.004 0.000 0.289 137 I C -1.551 174.627 176.117 0.103 0.000 1.023 137 I CA -2.303 59.028 61.300 0.053 0.000 1.350 137 I CB 1.296 39.296 38.000 0.000 0.000 1.409 137 I HN -0.082 nan 8.210 nan 0.000 0.507 138 P HA 0.165 nan 4.420 nan 0.000 0.276 138 P C -0.951 176.361 177.300 0.021 0.000 1.243 138 P CA -0.033 63.090 63.100 0.039 0.000 0.768 138 P CB 1.024 32.700 31.700 -0.040 0.000 0.856 139 V N -0.177 119.789 119.914 0.086 0.000 3.012 139 V HA 0.578 4.700 4.120 0.004 0.000 0.307 139 V C -0.975 175.183 176.094 0.108 0.000 1.166 139 V CA -0.980 61.342 62.300 0.036 0.000 0.974 139 V CB 2.485 34.303 31.823 -0.009 0.000 1.040 139 V HN 0.184 nan 8.190 nan 0.000 0.428 140 D N 1.850 122.284 120.400 0.056 0.000 2.168 140 D HA 0.598 5.241 4.640 0.004 0.000 0.246 140 D C -0.385 175.952 176.300 0.062 0.000 1.050 140 D CA -0.093 53.961 54.000 0.089 0.000 0.857 140 D CB 2.112 42.920 40.800 0.013 0.000 1.169 140 D HN 0.568 nan 8.370 nan 0.000 0.453 141 V N 4.066 124.047 119.914 0.112 0.000 2.364 141 V HA 0.048 4.170 4.120 0.004 0.000 0.272 141 V C 1.539 177.644 176.094 0.018 0.000 1.036 141 V CA -0.411 61.932 62.300 0.072 0.000 0.880 141 V CB 1.364 33.279 31.823 0.154 0.000 0.991 141 V HN 0.457 nan 8.190 nan 0.000 0.460 142 Q N 3.810 123.599 119.800 -0.017 0.000 2.226 142 Q HA -0.125 4.217 4.340 0.004 0.000 0.204 142 Q C 2.052 178.024 176.000 -0.048 0.000 0.975 142 Q CA 1.575 57.353 55.803 -0.042 0.000 0.866 142 Q CB 0.032 28.738 28.738 -0.054 0.000 0.915 142 Q HN 0.995 nan 8.270 nan 0.000 0.440 143 G N -0.356 108.421 108.800 -0.038 0.000 2.956 143 G HA2 0.121 4.083 3.960 0.004 0.000 0.207 143 G HA3 0.121 4.083 3.960 0.004 0.000 0.207 143 G C 0.953 175.785 174.900 -0.113 0.000 1.162 143 G CA 0.670 45.735 45.100 -0.059 0.000 0.796 143 G HN 0.331 nan 8.290 nan 0.000 0.527 144 A N -0.393 122.360 122.820 -0.112 0.000 2.551 144 A HA 0.590 4.912 4.320 0.004 0.000 0.252 144 A C 0.646 178.115 177.584 -0.191 0.000 1.199 144 A CA -0.088 51.819 52.037 -0.216 0.000 0.972 144 A CB 0.198 19.102 19.000 -0.161 0.000 1.153 144 A HN 0.423 nan 8.150 nan 0.000 0.559 154 Q N -0.101 119.720 119.800 0.035 0.000 2.369 154 Q HA 0.471 4.814 4.340 0.004 0.000 0.254 154 Q C -0.274 175.744 176.000 0.029 0.000 0.858 154 Q CA 0.545 56.398 55.803 0.083 0.000 0.961 154 Q CB 1.775 30.602 28.738 0.149 0.000 1.119 154 Q HN 0.430 nan 8.270 nan 0.000 0.538 155 I N 1.251 121.794 120.570 -0.044 0.000 2.500 155 I HA 0.345 4.517 4.170 0.004 0.000 0.286 155 I C 0.139 176.213 176.117 -0.072 0.000 1.063 155 I CA -0.552 60.677 61.300 -0.118 0.000 1.062 155 I CB 1.445 39.316 38.000 -0.214 0.000 1.223 155 I HN 0.000 nan 8.210 nan 0.000 0.435 156 G N 4.739 113.505 108.800 -0.056 0.000 2.606 156 G HA2 0.162 4.124 3.960 0.004 0.000 0.252 156 G HA3 0.162 4.124 3.960 0.004 0.000 0.252 156 G C 0.757 175.630 174.900 -0.045 0.000 1.206 156 G CA -0.328 44.748 45.100 -0.040 0.000 0.861 156 G HN 0.572 nan 8.290 nan 0.000 0.561 157 K N 0.317 120.696 120.400 -0.035 0.000 2.442 157 K HA -0.048 4.274 4.320 0.004 0.000 0.198 157 K C 2.217 178.800 176.600 -0.027 0.000 1.042 157 K CA 0.229 56.496 56.287 -0.033 0.000 0.958 157 K CB -0.256 32.227 32.500 -0.028 0.000 0.766 157 K HN 0.491 nan 8.250 nan 0.000 0.474 158 L N 0.687 121.897 121.223 -0.023 0.000 2.217 158 L HA -0.021 4.322 4.340 0.004 0.000 0.211 158 L C 0.289 177.150 176.870 -0.015 0.000 1.107 158 L CA 0.521 55.354 54.840 -0.011 0.000 0.783 158 L CB 0.259 42.314 42.059 -0.006 0.000 0.919 158 L HN -0.264 nan 8.230 nan 0.000 0.442 159 V N 1.828 121.722 119.914 -0.033 0.000 2.470 159 V HA 0.022 4.144 4.120 0.004 0.000 0.276 159 V C 0.528 176.594 176.094 -0.046 0.000 1.040 159 V CA -0.055 62.218 62.300 -0.044 0.000 1.008 159 V CB 1.000 32.773 31.823 -0.082 0.000 0.990 159 V HN 0.301 nan 8.190 nan 0.000 0.477 160 D N 3.549 123.926 120.400 -0.039 0.000 2.262 160 D HA 0.195 4.837 4.640 0.004 0.000 0.212 160 D C 0.281 176.555 176.300 -0.043 0.000 0.964 160 D CA 0.937 54.913 54.000 -0.040 0.000 0.875 160 D CB 0.662 41.434 40.800 -0.047 0.000 0.996 160 D HN 0.334 nan 8.370 nan 0.000 0.497 161 L N 1.096 122.289 121.223 -0.050 0.000 2.385 161 L HA 0.439 4.781 4.340 0.004 0.000 0.273 161 L C -0.977 175.857 176.870 -0.060 0.000 0.990 161 L CA -0.775 54.035 54.840 -0.051 0.000 0.821 161 L CB 3.141 45.164 42.059 -0.059 0.000 1.279 161 L HN -0.352 nan 8.230 nan 0.000 0.412 162 V N 4.013 123.888 119.914 -0.065 0.000 2.444 162 V HA 0.479 4.601 4.120 0.004 0.000 0.294 162 V C -0.171 175.881 176.094 -0.070 0.000 1.022 162 V CA -0.400 61.850 62.300 -0.084 0.000 0.850 162 V CB 1.939 33.685 31.823 -0.129 0.000 0.992 162 V HN 0.656 nan 8.190 nan 0.000 0.426 163 M N 8.672 128.236 119.600 -0.061 0.000 2.167 163 M HA 0.522 5.004 4.480 0.004 0.000 0.333 163 M C -2.278 173.916 176.300 -0.177 0.000 1.030 163 M CA -2.460 52.781 55.300 -0.098 0.000 0.963 163 M CB 2.606 35.174 32.600 -0.054 0.000 1.589 163 M HN 0.356 nan 8.290 nan 0.000 0.431 164 P HA 0.284 nan 4.420 nan 0.000 0.252 164 P C 0.216 177.354 177.300 -0.270 0.000 1.218 164 P CA 0.491 63.345 63.100 -0.410 0.000 0.807 164 P CB 0.806 32.033 31.700 -0.788 0.000 1.072 165 G N -0.539 108.118 108.800 -0.239 0.000 2.338 165 G HA2 0.252 4.214 3.960 0.004 0.000 0.295 165 G HA3 0.252 4.214 3.960 0.004 0.000 0.295 165 G C 0.361 175.214 174.900 -0.080 0.000 1.461 165 G CA -0.122 44.897 45.100 -0.135 0.000 0.817 165 G HN -0.140 nan 8.290 nan 0.000 0.556 166 V N -1.317 118.566 119.914 -0.052 0.000 2.548 166 V HA -0.017 4.105 4.120 0.004 0.000 0.249 166 V C 2.469 178.582 176.094 0.031 0.000 1.055 166 V CA 2.175 64.470 62.300 -0.008 0.000 1.065 166 V CB -0.955 30.848 31.823 -0.035 0.000 0.681 166 V HN 0.623 nan 8.190 nan 0.000 0.462 167 V N 0.770 120.669 119.914 -0.026 0.000 2.295 167 V HA -0.273 3.849 4.120 0.004 0.000 0.246 167 V C 2.820 178.920 176.094 0.010 0.000 1.049 167 V CA 2.551 64.837 62.300 -0.024 0.000 1.024 167 V CB -0.902 30.870 31.823 -0.084 0.000 0.648 167 V HN 0.531 nan 8.190 nan 0.000 0.447 168 Q N -1.014 118.766 119.800 -0.033 0.000 2.050 168 Q HA -0.227 4.115 4.340 0.004 0.000 0.202 168 Q C 2.078 178.129 176.000 0.086 0.000 0.980 168 Q CA 2.260 58.075 55.803 0.019 0.000 0.840 168 Q CB -0.604 27.969 28.738 -0.276 0.000 0.898 168 Q HN 0.773 nan 8.270 nan 0.000 0.424 169 Y N 0.992 121.267 120.300 -0.041 0.000 2.165 169 Y HA -0.278 4.274 4.550 0.004 0.000 0.286 169 Y C 2.166 178.086 175.900 0.034 0.000 1.155 169 Y CA 1.925 60.030 58.100 0.009 0.000 1.164 169 Y CB -0.267 38.181 38.460 -0.019 0.000 0.978 169 Y HN 0.069 nan 8.280 nan 0.000 0.513 170 T N -1.060 113.606 114.554 0.188 0.000 2.788 170 T HA -0.234 4.118 4.350 0.004 0.000 0.268 170 T C 2.130 176.849 174.700 0.032 0.000 1.044 170 T CA 1.465 63.632 62.100 0.111 0.000 1.139 170 T CB -0.594 68.334 68.868 0.101 0.000 0.867 170 T HN 0.395 nan 8.240 nan 0.000 0.454 171 S N 0.729 116.459 115.700 0.050 0.000 2.353 171 S HA -0.063 4.409 4.470 0.004 0.000 0.222 171 S C 0.801 175.416 174.600 0.024 0.000 1.035 171 S CA 0.929 59.164 58.200 0.059 0.000 1.025 171 S CB -0.126 63.149 63.200 0.124 0.000 0.902 171 S HN 0.487 nan 8.310 nan 0.000 0.440 172 N N -0.808 117.891 118.700 -0.001 0.000 2.635 172 N HA 0.084 4.826 4.740 0.004 0.000 0.260 172 N C -0.482 174.939 175.510 -0.148 0.000 1.078 172 N CA -0.296 52.719 53.050 -0.057 0.000 1.012 172 N CB 1.259 39.755 38.487 0.015 0.000 1.677 172 N HN 0.316 nan 8.380 nan 0.000 0.514 173 K N 1.313 121.518 120.400 -0.324 0.000 2.525 173 K HA 0.063 4.386 4.320 0.004 0.000 0.192 173 K C 0.738 177.287 176.600 -0.086 0.000 1.029 173 K CA -0.025 55.965 56.287 -0.495 0.000 1.029 173 K CB 0.664 32.736 32.500 -0.713 0.000 0.814 173 K HN 0.321 nan 8.250 nan 0.000 0.503 174 R N 1.887 122.383 120.500 -0.006 0.000 2.585 174 R HA -0.074 4.268 4.340 0.004 0.000 0.275 174 R C -0.383 176.026 176.300 0.183 0.000 1.018 174 R CA 0.470 56.608 56.100 0.062 0.000 1.072 174 R CB 0.092 30.405 30.300 0.022 0.000 0.953 174 R HN 0.308 nan 8.270 nan 0.000 0.419 175 N N 0.691 119.495 118.700 0.174 0.000 2.741 175 N HA -0.182 4.560 4.740 0.004 0.000 0.251 175 N C -0.723 175.073 175.510 0.475 0.000 1.112 175 N CA 1.739 54.954 53.050 0.275 0.000 0.750 175 N CB -1.420 37.158 38.487 0.151 0.000 1.119 175 N HN 0.843 nan 8.380 nan 0.000 0.561 176 T N -2.692 112.065 114.554 0.338 0.000 2.949 176 T HA 0.757 5.109 4.350 0.004 0.000 0.287 176 T C 0.216 175.061 174.700 0.242 0.000 1.034 176 T CA -0.885 61.389 62.100 0.289 0.000 1.018 176 T CB 2.796 71.865 68.868 0.334 0.000 1.135 176 T HN 0.185 nan 8.240 nan 0.000 0.532 177 M N 2.005 121.713 119.600 0.179 0.000 2.326 177 M HA 0.552 5.034 4.480 0.004 0.000 0.292 177 M C -2.257 174.111 176.300 0.114 0.000 1.081 177 M CA -0.890 54.508 55.300 0.163 0.000 0.919 177 M CB 1.513 34.143 32.600 0.050 0.000 1.634 177 M HN 0.643 nan 8.290 nan 0.000 0.451 178 L N 6.043 127.363 121.223 0.162 0.000 2.329 178 L HA 0.669 5.011 4.340 0.004 0.000 0.279 178 L C -1.070 175.880 176.870 0.134 0.000 1.014 178 L CA -0.747 54.136 54.840 0.073 0.000 0.814 178 L CB 2.019 44.089 42.059 0.018 0.000 1.257 178 L HN 0.704 nan 8.230 nan 0.000 0.424 179 I N 1.703 122.307 120.570 0.057 0.000 2.498 179 I HA 0.374 4.546 4.170 0.004 0.000 0.290 179 I C -0.259 175.876 176.117 0.030 0.000 1.032 179 I CA -0.191 61.154 61.300 0.074 0.000 1.073 179 I CB 2.260 40.271 38.000 0.018 0.000 1.251 179 I HN 0.532 nan 8.210 nan 0.000 0.426 180 S N 4.235 119.965 115.700 0.050 0.000 2.607 180 S HA 0.931 5.403 4.470 0.004 0.000 0.303 180 S C -0.938 173.691 174.600 0.047 0.000 1.086 180 S CA -0.399 57.819 58.200 0.031 0.000 0.995 180 S CB 1.832 65.055 63.200 0.038 0.000 1.084 180 S HN 0.727 nan 8.310 nan 0.000 0.507 181 A N 2.837 125.687 122.820 0.050 0.000 2.422 181 A HA 0.793 5.116 4.320 0.004 0.000 0.302 181 A C -1.394 176.330 177.584 0.234 0.000 1.041 181 A CA -0.785 51.326 52.037 0.123 0.000 0.708 181 A CB 1.244 20.155 19.000 -0.147 0.000 1.257 181 A HN 0.737 nan 8.150 nan 0.000 0.414 182 K N 1.542 122.148 120.400 0.342 0.000 2.541 182 K HA 0.360 4.683 4.320 0.004 0.000 0.250 182 K C 0.847 177.573 176.600 0.210 0.000 0.950 182 K CA -0.107 56.330 56.287 0.250 0.000 0.805 182 K CB 1.999 34.587 32.500 0.146 0.000 1.166 182 K HN 0.842 nan 8.250 nan 0.000 0.430 183 T N -1.569 113.024 114.554 0.065 0.000 2.684 183 T HA -0.148 4.204 4.350 0.004 0.000 0.267 183 T C 1.111 175.742 174.700 -0.115 0.000 1.036 183 T CA 1.408 63.358 62.100 -0.250 0.000 1.148 183 T CB -0.366 68.336 68.868 -0.277 0.000 0.863 183 T HN 0.662 nan 8.240 nan 0.000 0.436 184 T N -1.253 113.291 114.554 -0.018 0.000 2.924 184 T HA 0.703 5.055 4.350 0.004 0.000 0.291 184 T C 0.853 175.609 174.700 0.093 0.000 1.045 184 T CA -1.078 61.050 62.100 0.046 0.000 1.015 184 T CB 1.889 70.777 68.868 0.033 0.000 1.103 184 T HN 0.105 nan 8.240 nan 0.000 0.496 185 L N 0.009 121.321 121.223 0.148 0.000 2.200 185 L HA 0.216 4.558 4.340 0.004 0.000 0.200 185 L C 1.952 178.957 176.870 0.225 0.000 1.072 185 L CA -0.320 54.643 54.840 0.205 0.000 0.787 185 L CB -0.467 41.740 42.059 0.247 0.000 0.957 185 L HN 0.677 nan 8.230 nan 0.000 0.459 186 R N 0.751 121.379 120.500 0.213 0.000 3.682 186 R HA -0.280 4.062 4.340 0.004 0.000 0.519 186 R C 1.471 177.912 176.300 0.236 0.000 0.241 186 R CA 2.116 58.324 56.100 0.181 0.000 1.619 186 R CB -1.496 28.858 30.300 0.089 0.000 0.923 186 R HN 0.487 nan 8.270 nan 0.000 0.598 187 E N 2.385 122.609 120.200 0.041 0.000 2.472 187 E HA 0.032 4.384 4.350 0.004 0.000 0.196 187 E C 1.491 177.777 176.600 -0.523 0.000 1.033 187 E CA 0.570 56.829 56.400 -0.235 0.000 0.886 187 E CB -0.054 29.535 29.700 -0.184 0.000 0.944 187 E HN 0.472 nan 8.360 nan 0.000 0.492 188 R N 0.943 121.321 120.500 -0.202 0.000 2.241 188 R HA -0.050 4.292 4.340 0.004 0.000 0.224 188 R C 2.044 178.272 176.300 -0.120 0.000 1.101 188 R CA 1.508 57.517 56.100 -0.152 0.000 0.995 188 R CB -0.503 29.778 30.300 -0.031 0.000 0.870 188 R HN 0.451 nan 8.270 nan 0.000 0.463 189 W N 1.190 122.483 121.300 -0.013 0.000 2.387 189 W HA -0.204 4.458 4.660 0.004 0.000 0.272 189 W C 0.688 177.190 176.519 -0.027 0.000 1.224 189 W CA 0.537 57.862 57.345 -0.033 0.000 1.210 189 W CB -0.626 28.797 29.460 -0.061 0.000 1.125 189 W HN 0.163 nan 8.180 nan 0.000 0.572 190 Q N 1.151 120.512 119.800 -0.731 0.000 2.291 190 Q HA -0.161 4.181 4.340 0.004 0.000 0.206 190 Q C 1.946 177.824 176.000 -0.203 0.000 0.976 190 Q CA 1.862 57.290 55.803 -0.625 0.000 0.875 190 Q CB -0.270 27.956 28.738 -0.853 0.000 0.927 190 Q HN 0.502 nan 8.270 nan 0.000 0.450 191 E N -0.153 119.962 120.200 -0.142 0.000 2.153 191 E HA -0.152 4.200 4.350 0.004 0.000 0.194 191 E C 1.918 178.511 176.600 -0.011 0.000 0.988 191 E CA 1.213 57.574 56.400 -0.065 0.000 0.811 191 E CB 0.100 29.771 29.700 -0.049 0.000 0.746 191 E HN 0.174 nan 8.360 nan 0.000 0.466 192 V N 1.055 120.990 119.914 0.034 0.000 2.283 192 V HA -0.145 3.977 4.120 0.004 0.000 0.243 192 V C -0.875 175.246 176.094 0.045 0.000 1.039 192 V CA 1.597 63.927 62.300 0.049 0.000 1.016 192 V CB -1.405 30.464 31.823 0.077 0.000 0.650 192 V HN 0.158 nan 8.190 nan 0.000 0.449 193 P HA -0.177 nan 4.420 nan 0.000 0.218 193 P C 1.709 179.025 177.300 0.026 0.000 1.148 193 P CA 1.318 64.452 63.100 0.057 0.000 0.822 193 P CB -0.009 31.752 31.700 0.102 0.000 0.784 194 E N 0.243 120.450 120.200 0.011 0.000 2.085 194 E HA -0.238 4.114 4.350 0.004 0.000 0.194 194 E C 1.670 178.270 176.600 -0.000 0.000 0.994 194 E CA 1.388 57.786 56.400 -0.003 0.000 0.801 194 E CB -0.245 29.442 29.700 -0.021 0.000 0.743 194 E HN 0.212 nan 8.360 nan 0.000 0.453 195 E N 0.139 120.340 120.200 0.001 0.000 2.112 195 E HA -0.070 4.282 4.350 0.004 0.000 0.190 195 E C 2.321 178.924 176.600 0.006 0.000 0.979 195 E CA 0.455 56.855 56.400 -0.001 0.000 0.814 195 E CB -0.121 29.576 29.700 -0.005 0.000 0.762 195 E HN 0.148 nan 8.360 nan 0.000 0.460 196 V N 2.608 122.528 119.914 0.009 0.000 2.261 196 V HA -0.251 3.872 4.120 0.004 0.000 0.246 196 V C 1.976 178.079 176.094 0.015 0.000 1.047 196 V CA 1.705 64.013 62.300 0.012 0.000 1.015 196 V CB -0.483 31.342 31.823 0.004 0.000 0.642 196 V HN 0.228 nan 8.190 nan 0.000 0.446 197 N N -0.104 118.603 118.700 0.011 0.000 2.244 197 N HA -0.149 4.593 4.740 0.004 0.000 0.183 197 N C 1.978 177.495 175.510 0.012 0.000 1.016 197 N CA 1.158 54.214 53.050 0.010 0.000 0.866 197 N CB -0.382 38.110 38.487 0.009 0.000 0.980 197 N HN 0.451 nan 8.380 nan 0.000 0.430 198 R N 0.741 121.247 120.500 0.010 0.000 2.092 198 R HA -0.062 4.281 4.340 0.004 0.000 0.231 198 R C 1.318 177.629 176.300 0.017 0.000 1.119 198 R CA 1.721 57.827 56.100 0.010 0.000 0.970 198 R CB 0.009 30.311 30.300 0.004 0.000 0.864 198 R HN 0.296 nan 8.270 nan 0.000 0.440 199 T N -4.436 110.133 114.554 0.026 0.000 3.085 199 T HA 0.269 4.621 4.350 0.004 0.000 0.264 199 T C 0.948 175.685 174.700 0.062 0.000 1.019 199 T CA 0.232 62.358 62.100 0.043 0.000 0.910 199 T CB 1.105 70.000 68.868 0.046 0.000 1.059 199 T HN 0.344 nan 8.240 nan 0.000 0.542 200 G N 1.965 110.793 108.800 0.046 0.000 2.160 200 G HA2 -0.233 3.729 3.960 0.004 0.000 0.251 200 G HA3 -0.233 3.729 3.960 0.004 0.000 0.251 200 G C 0.064 175.004 174.900 0.068 0.000 1.008 200 G CA -0.006 45.121 45.100 0.045 0.000 0.724 200 G HN 0.696 nan 8.290 nan 0.000 0.514 201 I N 0.047 120.667 120.570 0.083 0.000 2.752 201 I HA 0.001 4.173 4.170 0.004 0.000 0.289 201 I C 1.948 178.105 176.117 0.067 0.000 1.197 201 I CA 0.336 61.705 61.300 0.115 0.000 1.432 201 I CB 0.603 38.655 38.000 0.087 0.000 1.359 201 I HN 0.310 nan 8.210 nan 0.000 0.571 202 R N 5.573 126.120 120.500 0.079 0.000 2.066 202 R HA -0.078 4.264 4.340 0.004 0.000 0.232 202 R C 0.029 176.326 176.300 -0.005 0.000 1.131 202 R CA 1.402 57.520 56.100 0.031 0.000 0.955 202 R CB 0.283 30.608 30.300 0.043 0.000 0.851 202 R HN 0.832 nan 8.270 nan 0.000 0.432 203 E N -0.711 119.492 120.200 0.006 0.000 2.390 203 E HA 0.240 4.592 4.350 0.004 0.000 0.280 203 E C -1.530 175.038 176.600 -0.054 0.000 0.992 203 E CA -0.826 55.531 56.400 -0.072 0.000 0.790 203 E CB 1.253 30.876 29.700 -0.129 0.000 1.248 203 E HN 0.078 nan 8.360 nan 0.000 0.447 204 M N 2.161 121.680 119.600 -0.136 0.000 2.446 204 M HA 0.438 4.920 4.480 0.004 0.000 0.294 204 M C -2.074 174.104 176.300 -0.203 0.000 1.158 204 M CA -0.752 54.508 55.300 -0.067 0.000 0.899 204 M CB 2.120 34.712 32.600 -0.014 0.000 1.687 204 M HN 0.676 nan 8.290 nan 0.000 0.455 205 Y N 3.313 123.606 120.300 -0.012 0.000 2.313 205 Y HA 0.502 5.054 4.550 0.004 0.000 0.332 205 Y C -0.561 175.325 175.900 -0.023 0.000 1.071 205 Y CA -0.553 57.533 58.100 -0.023 0.000 1.169 205 Y CB 1.291 39.743 38.460 -0.013 0.000 1.192 205 Y HN 0.529 nan 8.280 nan 0.000 0.487 206 L N 4.145 125.405 121.223 0.063 0.000 2.324 206 L HA 0.701 5.043 4.340 0.004 0.000 0.274 206 L C -0.303 176.597 176.870 0.050 0.000 1.012 206 L CA -0.762 54.102 54.840 0.041 0.000 0.859 206 L CB 0.183 42.229 42.059 -0.022 0.000 1.224 206 L HN 0.662 nan 8.230 nan 0.000 0.429 207 A N 3.297 126.202 122.820 0.141 0.000 2.401 207 A HA 0.666 4.989 4.320 0.004 0.000 0.259 207 A C 0.145 177.985 177.584 0.427 0.000 1.103 207 A CA 0.077 52.275 52.037 0.268 0.000 0.789 207 A CB 0.388 19.631 19.000 0.405 0.000 1.035 207 A HN 0.720 nan 8.150 nan 0.000 0.491 208 T N 1.403 116.202 114.554 0.408 0.000 2.889 208 T HA 0.486 4.838 4.350 0.004 0.000 0.315 208 T C 0.151 174.997 174.700 0.243 0.000 1.291 208 T CA -0.531 61.745 62.100 0.294 0.000 1.028 208 T CB 0.673 69.601 68.868 0.099 0.000 1.235 208 T HN 0.445 nan 8.240 nan 0.000 0.491 209 L N 1.243 122.474 121.223 0.013 0.000 2.640 209 L HA 0.358 4.700 4.340 0.004 0.000 0.230 209 L C 0.922 177.842 176.870 0.084 0.000 1.123 209 L CA -0.252 54.593 54.840 0.008 0.000 0.900 209 L CB 0.206 42.131 42.059 -0.223 0.000 1.146 209 L HN 0.593 nan 8.230 nan 0.000 0.484 210 D N 2.052 122.548 120.400 0.159 0.000 2.493 210 D HA -0.085 4.557 4.640 0.004 0.000 0.240 210 D C 0.208 176.682 176.300 0.290 0.000 1.142 210 D CA 0.369 54.515 54.000 0.242 0.000 0.872 210 D CB 1.196 42.206 40.800 0.350 0.000 1.173 210 D HN 0.243 nan 8.370 nan 0.000 0.467 211 D N 0.757 121.248 120.400 0.152 0.000 2.424 211 D HA -0.048 4.595 4.640 0.004 0.000 0.220 211 D C 0.745 177.034 176.300 -0.018 0.000 1.150 211 D CA -0.160 53.893 54.000 0.088 0.000 0.831 211 D CB -0.051 40.799 40.800 0.084 0.000 0.981 211 D HN 0.191 nan 8.370 nan 0.000 0.500 212 S N -0.817 114.877 115.700 -0.010 0.000 2.787 212 S HA 0.207 4.679 4.470 0.004 0.000 0.255 212 S C 0.331 174.953 174.600 0.035 0.000 1.051 212 S CA -0.885 57.313 58.200 -0.002 0.000 1.124 212 S CB -0.980 62.256 63.200 0.059 0.000 1.104 212 S HN 0.174 nan 8.310 nan 0.000 0.623 213 F N 3.665 123.719 119.950 0.173 0.000 2.450 213 F HA 0.756 5.285 4.527 0.004 0.000 0.339 213 F C 0.436 176.300 175.800 0.107 0.000 1.146 213 F CA -0.830 57.213 58.000 0.072 0.000 1.267 213 F CB 0.035 38.998 39.000 -0.061 0.000 1.178 213 F HN 0.158 nan 8.300 nan 0.000 0.585 214 S N 0.338 116.168 115.700 0.216 0.000 2.672 214 S HA 0.244 4.716 4.470 0.004 0.000 0.276 214 S C 0.851 175.520 174.600 0.116 0.000 1.207 214 S CA -0.252 58.021 58.200 0.122 0.000 1.002 214 S CB 1.550 64.796 63.200 0.076 0.000 0.998 214 S HN 0.803 nan 8.310 nan 0.000 0.542 215 E N 0.732 120.976 120.200 0.074 0.000 2.118 215 E HA -0.177 4.175 4.350 0.004 0.000 0.195 215 E C 1.771 178.363 176.600 -0.013 0.000 0.992 215 E CA 1.812 58.235 56.400 0.038 0.000 0.804 215 E CB -0.415 29.294 29.700 0.016 0.000 0.741 215 E HN 0.816 nan 8.360 nan 0.000 0.458 216 E N -0.522 119.672 120.200 -0.010 0.000 2.058 216 E HA -0.164 4.189 4.350 0.004 0.000 0.194 216 E C 1.941 178.472 176.600 -0.115 0.000 0.997 216 E CA 2.168 58.552 56.400 -0.026 0.000 0.801 216 E CB -0.694 29.017 29.700 0.020 0.000 0.746 216 E HN 0.284 nan 8.360 nan 0.000 0.450 217 T N 0.481 114.914 114.554 -0.202 0.000 2.708 217 T HA -0.107 4.245 4.350 0.004 0.000 0.266 217 T C 1.918 176.303 174.700 -0.525 0.000 1.037 217 T CA 1.503 63.241 62.100 -0.604 0.000 1.146 217 T CB -0.321 68.124 68.868 -0.706 0.000 0.865 217 T HN 0.154 nan 8.240 nan 0.000 0.435 218 I N 1.633 122.048 120.570 -0.257 0.000 2.163 218 I HA -0.230 3.942 4.170 0.004 0.000 0.243 218 I C 2.406 178.441 176.117 -0.136 0.000 1.085 218 I CA 1.078 62.263 61.300 -0.192 0.000 1.347 218 I CB -0.354 37.607 38.000 -0.066 0.000 1.044 218 I HN 0.182 nan 8.210 nan 0.000 0.408 219 N N 0.773 119.410 118.700 -0.106 0.000 2.188 219 N HA -0.077 4.666 4.740 0.004 0.000 0.184 219 N C 1.912 177.436 175.510 0.024 0.000 1.018 219 N CA 1.295 54.323 53.050 -0.037 0.000 0.858 219 N CB -0.247 38.211 38.487 -0.048 0.000 0.989 219 N HN 0.355 nan 8.380 nan 0.000 0.426 220 I N 0.926 121.463 120.570 -0.056 0.000 2.179 220 I HA -0.222 3.950 4.170 0.004 0.000 0.242 220 I C 2.071 178.188 176.117 0.001 0.000 1.088 220 I CA 0.778 62.077 61.300 -0.001 0.000 1.357 220 I CB -0.221 37.794 38.000 0.025 0.000 1.051 220 I HN 0.049 nan 8.210 nan 0.000 0.409 221 L N -0.480 120.671 121.223 -0.120 0.000 2.042 221 L HA -0.282 4.060 4.340 0.004 0.000 0.210 221 L C 2.710 179.570 176.870 -0.017 0.000 1.076 221 L CA 1.634 56.428 54.840 -0.077 0.000 0.749 221 L CB -0.814 41.127 42.059 -0.197 0.000 0.893 221 L HN 0.252 nan 8.230 nan 0.000 0.432 222 Y N 0.916 121.142 120.300 -0.124 0.000 2.114 222 Y HA -0.333 4.220 4.550 0.004 0.000 0.282 222 Y C 2.748 178.610 175.900 -0.062 0.000 1.165 222 Y CA 2.041 60.084 58.100 -0.095 0.000 1.148 222 Y CB -0.182 38.227 38.460 -0.085 0.000 0.972 222 Y HN 0.154 nan 8.280 nan 0.000 0.504 223 E N 0.614 120.843 120.200 0.047 0.000 2.160 223 E HA -0.194 4.159 4.350 0.004 0.000 0.195 223 E C 1.865 178.414 176.600 -0.085 0.000 0.991 223 E CA 1.189 57.571 56.400 -0.031 0.000 0.810 223 E CB -0.314 29.423 29.700 0.061 0.000 0.742 223 E HN 0.547 nan 8.360 nan 0.000 0.466 224 A N 0.675 123.464 122.820 -0.053 0.000 2.251 224 A HA 0.013 4.335 4.320 0.004 0.000 0.209 224 A C 0.456 177.988 177.584 -0.086 0.000 1.187 224 A CA 0.292 52.304 52.037 -0.041 0.000 0.823 224 A CB -0.165 18.846 19.000 0.019 0.000 0.846 224 A HN 0.342 nan 8.150 nan 0.000 0.486 225 N N -0.971 117.629 118.700 -0.166 0.000 2.754 225 N HA -0.129 4.614 4.740 0.004 0.000 0.248 225 N C -0.577 174.829 175.510 -0.173 0.000 1.093 225 N CA 1.045 53.974 53.050 -0.201 0.000 0.699 225 N CB -1.547 36.843 38.487 -0.162 0.000 1.016 225 N HN 0.259 nan 8.380 nan 0.000 0.552 226 V N 0.994 120.821 119.914 -0.145 0.000 2.398 226 V HA 0.403 4.525 4.120 0.004 0.000 0.286 226 V C 0.617 176.605 176.094 -0.177 0.000 1.026 226 V CA -0.727 61.484 62.300 -0.147 0.000 0.868 226 V CB 2.214 33.992 31.823 -0.075 0.000 0.982 226 V HN -0.030 nan 8.190 nan 0.000 0.443 227 V N 5.945 125.705 119.914 -0.257 0.000 2.370 227 V HA 0.363 4.485 4.120 0.004 0.000 0.283 227 V C 0.107 176.094 176.094 -0.178 0.000 1.023 227 V CA -0.605 61.552 62.300 -0.238 0.000 0.857 227 V CB 1.672 33.247 31.823 -0.413 0.000 0.985 227 V HN 0.611 nan 8.190 nan 0.000 0.443 228 V N 5.989 125.789 119.914 -0.190 0.000 2.583 228 V HA 0.375 4.497 4.120 0.004 0.000 0.287 228 V C 0.059 176.045 176.094 -0.180 0.000 1.051 228 V CA -0.218 61.933 62.300 -0.248 0.000 1.010 228 V CB 1.655 33.181 31.823 -0.495 0.000 0.988 228 V HN 0.618 nan 8.190 nan 0.000 0.478 229 V N 4.232 124.030 119.914 -0.192 0.000 2.531 229 V HA 0.657 4.779 4.120 0.004 0.000 0.301 229 V C 0.004 175.788 176.094 -0.516 0.000 1.034 229 V CA -0.152 61.953 62.300 -0.325 0.000 0.865 229 V CB 1.949 33.575 31.823 -0.329 0.000 0.995 229 V HN 1.001 nan 8.190 nan 0.000 0.424 230 T N 2.065 116.322 114.554 -0.495 0.000 2.716 230 T HA 0.552 4.905 4.350 0.004 0.000 0.286 230 T C 0.010 174.646 174.700 -0.107 0.000 1.052 230 T CA 0.134 62.078 62.100 -0.261 0.000 1.024 230 T CB 1.932 70.854 68.868 0.090 0.000 1.349 230 T HN 0.898 nan 8.240 nan 0.000 0.525 231 T N 0.073 114.826 114.554 0.331 0.000 2.900 231 T HA 0.222 4.574 4.350 0.004 0.000 0.307 231 T C 1.534 176.362 174.700 0.213 0.000 1.065 231 T CA 0.010 62.345 62.100 0.392 0.000 1.105 231 T CB 0.780 69.834 68.868 0.309 0.000 0.979 231 T HN 0.475 nan 8.240 nan 0.000 0.544 232 V N 0.976 121.004 119.914 0.190 0.000 2.392 232 V HA -0.128 3.994 4.120 0.004 0.000 0.249 232 V C 2.608 178.779 176.094 0.128 0.000 1.059 232 V CA 2.535 64.915 62.300 0.134 0.000 1.051 232 V CB -0.926 30.963 31.823 0.110 0.000 0.658 232 V HN 1.040 nan 8.190 nan 0.000 0.455 233 E N 0.689 120.960 120.200 0.120 0.000 2.049 233 E HA -0.277 4.075 4.350 0.004 0.000 0.198 233 E C 2.040 178.721 176.600 0.136 0.000 1.007 233 E CA 2.180 58.637 56.400 0.095 0.000 0.809 233 E CB -0.422 29.307 29.700 0.047 0.000 0.749 233 E HN 0.751 nan 8.360 nan 0.000 0.450 234 N N 0.126 118.922 118.700 0.160 0.000 2.171 234 N HA -0.136 4.607 4.740 0.004 0.000 0.184 234 N C 1.555 177.229 175.510 0.272 0.000 1.021 234 N CA 1.255 54.431 53.050 0.211 0.000 0.854 234 N CB -0.038 38.578 38.487 0.214 0.000 0.994 234 N HN 0.026 nan 8.380 nan 0.000 0.426 235 K N 0.171 120.720 120.400 0.247 0.000 2.009 235 K HA -0.107 4.216 4.320 0.004 0.000 0.210 235 K C 1.268 177.981 176.600 0.189 0.000 1.049 235 K CA 1.316 57.761 56.287 0.263 0.000 0.929 235 K CB -0.146 32.455 32.500 0.168 0.000 0.714 235 K HN 0.215 nan 8.250 nan 0.000 0.440 236 N N 0.228 119.020 118.700 0.153 0.000 2.166 236 N HA -0.152 4.590 4.740 0.004 0.000 0.186 236 N C 1.533 177.113 175.510 0.117 0.000 1.019 236 N CA 0.903 54.023 53.050 0.117 0.000 0.856 236 N CB -0.350 38.204 38.487 0.113 0.000 0.993 236 N HN 0.154 nan 8.380 nan 0.000 0.426 237 F N 1.227 121.164 119.950 -0.021 0.000 2.234 237 F HA 0.014 4.543 4.527 0.004 0.000 0.296 237 F C 1.698 177.403 175.800 -0.159 0.000 1.089 237 F CA 1.171 59.130 58.000 -0.068 0.000 1.343 237 F CB 0.404 39.374 39.000 -0.051 0.000 1.040 237 F HN -0.135 nan 8.300 nan 0.000 0.498 238 K N -1.836 118.435 120.400 -0.216 0.000 2.474 238 K HA 0.137 4.459 4.320 0.004 0.000 0.204 238 K C -0.341 175.712 176.600 -0.912 0.000 1.220 238 K CA 0.446 56.334 56.287 -0.665 0.000 0.966 238 K CB 0.435 32.417 32.500 -0.865 0.000 1.049 238 K HN 0.285 nan 8.250 nan 0.000 0.554 239 Y N 0.356 120.602 120.300 -0.090 0.000 2.712 239 Y HA 0.316 4.869 4.550 0.004 0.000 0.250 239 Y C 1.473 177.352 175.900 -0.036 0.000 1.101 239 Y CA -0.507 57.551 58.100 -0.070 0.000 1.118 239 Y CB 0.734 39.168 38.460 -0.043 0.000 1.203 239 Y HN -0.186 nan 8.280 nan 0.000 0.587 240 K N 1.675 122.089 120.400 0.023 0.000 2.032 240 K HA -0.201 4.121 4.320 0.004 0.000 0.209 240 K C 1.840 178.459 176.600 0.031 0.000 1.048 240 K CA 2.072 58.378 56.287 0.031 0.000 0.927 240 K CB -0.001 32.494 32.500 -0.008 0.000 0.712 240 K HN 0.512 nan 8.250 nan 0.000 0.441 241 N N 0.168 118.874 118.700 0.009 0.000 2.512 241 N HA -0.149 4.593 4.740 0.004 0.000 0.183 241 N C 0.059 175.578 175.510 0.015 0.000 1.073 241 N CA 0.503 53.555 53.050 0.004 0.000 0.911 241 N CB -0.313 38.164 38.487 -0.017 0.000 0.964 241 N HN 0.033 nan 8.380 nan 0.000 0.447 242 N N 2.188 120.914 118.700 0.045 0.000 2.469 242 N HA 0.013 4.755 4.740 0.004 0.000 0.239 242 N C 0.270 175.795 175.510 0.026 0.000 1.053 242 N CA -0.318 52.757 53.050 0.041 0.000 0.937 242 N CB 0.457 39.005 38.487 0.103 0.000 1.163 242 N HN 0.273 nan 8.380 nan 0.000 0.509 243 N N 3.333 122.030 118.700 -0.005 0.000 2.521 243 N HA -0.055 4.688 4.740 0.004 0.000 0.188 243 N C 0.629 176.137 175.510 -0.004 0.000 1.146 243 N CA 0.672 53.723 53.050 0.001 0.000 0.893 243 N CB -0.000 38.487 38.487 0.000 0.000 0.975 243 N HN 0.440 nan 8.380 nan 0.000 0.451 244 R N -0.391 120.088 120.500 -0.036 0.000 2.310 244 R HA 0.243 4.585 4.340 0.004 0.000 0.202 244 R C -0.420 175.864 176.300 -0.026 0.000 0.933 244 R CA 0.040 56.118 56.100 -0.036 0.000 1.054 244 R CB 0.567 30.782 30.300 -0.142 0.000 0.985 244 R HN 0.054 nan 8.270 nan 0.000 0.489 245 V N 2.196 122.099 119.914 -0.017 0.000 2.357 245 V HA 0.295 4.417 4.120 0.004 0.000 0.284 245 V C -0.008 176.080 176.094 -0.010 0.000 1.018 245 V CA -0.602 61.676 62.300 -0.037 0.000 0.841 245 V CB 1.788 33.582 31.823 -0.047 0.000 0.991 245 V HN 0.125 nan 8.190 nan 0.000 0.437 246 L N 3.901 125.105 121.223 -0.031 0.000 2.387 246 L HA 0.663 5.005 4.340 0.004 0.000 0.266 246 L C 0.787 177.615 176.870 -0.070 0.000 1.059 246 L CA -0.401 54.429 54.840 -0.017 0.000 0.801 246 L CB 2.176 44.247 42.059 0.019 0.000 1.223 246 L HN 0.770 nan 8.230 nan 0.000 0.456 247 T N -3.444 111.082 114.554 -0.047 0.000 2.944 247 T HA 0.338 4.690 4.350 0.004 0.000 0.284 247 T C 0.885 175.519 174.700 -0.111 0.000 1.010 247 T CA -0.541 61.517 62.100 -0.071 0.000 1.025 247 T CB 0.884 69.775 68.868 0.040 0.000 1.079 247 T HN 0.266 nan 8.240 nan 0.000 0.516 248 F N 0.526 120.521 119.950 0.075 0.000 2.202 248 F HA 0.026 4.556 4.527 0.004 0.000 0.301 248 F C 2.430 178.243 175.800 0.023 0.000 1.082 248 F CA 1.181 59.212 58.000 0.052 0.000 1.313 248 F CB -0.779 38.264 39.000 0.072 0.000 1.024 248 F HN 0.594 nan 8.300 nan 0.000 0.495 249 E N 0.299 120.606 120.200 0.178 0.000 2.051 249 E HA -0.181 4.171 4.350 0.004 0.000 0.192 249 E C 1.919 178.556 176.600 0.062 0.000 0.991 249 E CA 1.531 57.990 56.400 0.098 0.000 0.799 249 E CB -0.435 29.310 29.700 0.075 0.000 0.748 249 E HN 0.260 nan 8.360 nan 0.000 0.449 250 D N -0.197 120.233 120.400 0.051 0.000 2.097 250 D HA -0.175 4.467 4.640 0.004 0.000 0.195 250 D C 1.928 178.242 176.300 0.024 0.000 0.989 250 D CA 0.995 55.019 54.000 0.040 0.000 0.827 250 D CB -0.298 40.529 40.800 0.044 0.000 0.966 250 D HN 0.181 nan 8.370 nan 0.000 0.456 251 M N 0.145 119.747 119.600 0.003 0.000 2.117 251 M HA -0.149 4.333 4.480 0.004 0.000 0.262 251 M C 1.819 178.069 176.300 -0.083 0.000 1.065 251 M CA 1.047 56.291 55.300 -0.093 0.000 1.114 251 M CB 0.107 32.641 32.600 -0.109 0.000 1.361 251 M HN -0.034 nan 8.290 nan 0.000 0.408 252 L N 0.181 121.405 121.223 0.001 0.000 2.093 252 L HA -0.203 4.139 4.340 0.004 0.000 0.208 252 L C 2.392 179.260 176.870 -0.002 0.000 1.085 252 L CA 1.718 56.558 54.840 0.001 0.000 0.755 252 L CB -1.287 40.790 42.059 0.030 0.000 0.904 252 L HN 0.413 nan 8.230 nan 0.000 0.435 253 Q N -0.472 119.333 119.800 0.009 0.000 2.119 253 Q HA -0.108 4.235 4.340 0.004 0.000 0.201 253 Q C 2.408 178.416 176.000 0.014 0.000 0.972 253 Q CA 1.697 57.510 55.803 0.017 0.000 0.847 253 Q CB -0.015 28.738 28.738 0.025 0.000 0.903 253 Q HN 0.314 nan 8.270 nan 0.000 0.433 254 S N -0.099 115.600 115.700 -0.001 0.000 2.368 254 S HA -0.120 4.352 4.470 0.004 0.000 0.224 254 S C 1.889 176.483 174.600 -0.010 0.000 1.029 254 S CA 0.919 59.120 58.200 0.002 0.000 0.988 254 S CB -0.488 62.710 63.200 -0.004 0.000 0.838 254 S HN 0.567 nan 8.310 nan 0.000 0.462 255 A N 1.339 124.126 122.820 -0.056 0.000 1.877 255 A HA -0.131 4.191 4.320 0.004 0.000 0.216 255 A C 2.119 179.715 177.584 0.020 0.000 1.186 255 A CA 1.898 53.912 52.037 -0.038 0.000 0.620 255 A CB -0.643 18.313 19.000 -0.072 0.000 0.822 255 A HN 0.431 nan 8.150 nan 0.000 0.443 256 M N 0.201 119.813 119.600 0.021 0.000 2.080 256 M HA -0.156 4.326 4.480 0.004 0.000 0.260 256 M C 1.785 178.120 176.300 0.058 0.000 1.068 256 M CA 2.110 57.435 55.300 0.041 0.000 1.109 256 M CB -0.702 31.919 32.600 0.035 0.000 1.342 256 M HN 0.555 nan 8.290 nan 0.000 0.405 257 E N -0.511 119.720 120.200 0.051 0.000 2.058 257 E HA -0.210 4.142 4.350 0.004 0.000 0.194 257 E C 2.070 178.716 176.600 0.077 0.000 0.997 257 E CA 1.636 58.069 56.400 0.054 0.000 0.801 257 E CB -0.383 29.345 29.700 0.046 0.000 0.746 257 E HN 0.495 nan 8.360 nan 0.000 0.450 258 L N 0.943 122.229 121.223 0.104 0.000 2.093 258 L HA -0.165 4.177 4.340 0.004 0.000 0.208 258 L C 2.738 179.779 176.870 0.285 0.000 1.085 258 L CA 1.214 56.157 54.840 0.171 0.000 0.755 258 L CB -0.479 41.694 42.059 0.191 0.000 0.904 258 L HN 0.215 nan 8.230 nan 0.000 0.435 259 S N 0.022 115.862 115.700 0.233 0.000 2.382 259 S HA -0.213 4.259 4.470 0.004 0.000 0.228 259 S C 2.043 176.797 174.600 0.256 0.000 1.027 259 S CA 0.826 59.191 58.200 0.275 0.000 0.991 259 S CB -0.394 62.891 63.200 0.141 0.000 0.823 259 S HN 0.381 nan 8.310 nan 0.000 0.469 260 R N 1.545 122.132 120.500 0.145 0.000 2.120 260 R HA 0.037 4.379 4.340 0.004 0.000 0.234 260 R C 2.235 178.563 176.300 0.047 0.000 1.123 260 R CA 1.387 57.540 56.100 0.087 0.000 0.975 260 R CB -0.343 29.986 30.300 0.049 0.000 0.866 260 R HN 0.523 nan 8.270 nan 0.000 0.446 261 K N -0.647 119.757 120.400 0.006 0.000 2.442 261 K HA -0.146 4.176 4.320 0.004 0.000 0.198 261 K C 0.815 177.200 176.600 -0.358 0.000 1.044 261 K CA 0.976 57.144 56.287 -0.198 0.000 0.948 261 K CB 0.068 32.390 32.500 -0.296 0.000 0.762 261 K HN 0.340 nan 8.250 nan 0.000 0.472 262 W N 0.805 122.115 121.300 0.017 0.000 3.008 262 W HA 0.105 4.768 4.660 0.004 0.000 0.355 262 W C 1.203 177.736 176.519 0.023 0.000 1.095 262 W CA -0.488 56.874 57.345 0.029 0.000 1.738 262 W CB 0.014 29.516 29.460 0.070 0.000 1.091 262 W HN 0.147 nan 8.180 nan 0.000 0.574 263 N N 0.356 119.163 118.700 0.178 0.000 2.467 263 N HA -0.052 4.690 4.740 0.004 0.000 0.184 263 N C 0.348 175.897 175.510 0.064 0.000 1.106 263 N CA 0.475 53.598 53.050 0.122 0.000 0.892 263 N CB -0.103 38.437 38.487 0.089 0.000 0.969 263 N HN -0.014 nan 8.380 nan 0.000 0.454 264 N N 0.917 119.629 118.700 0.019 0.000 2.672 264 N HA 0.137 4.879 4.740 0.004 0.000 0.295 264 N C -1.849 173.612 175.510 -0.081 0.000 1.924 264 N CA -0.421 52.616 53.050 -0.022 0.000 0.851 264 N CB 1.172 39.642 38.487 -0.028 0.000 1.281 264 N HN 0.067 nan 8.380 nan 0.000 0.494 265 V N 0.911 120.758 119.914 -0.111 0.000 2.581 265 V HA 0.733 4.855 4.120 0.004 0.000 0.303 265 V C -0.351 175.530 176.094 -0.356 0.000 1.041 265 V CA -0.554 61.581 62.300 -0.276 0.000 0.907 265 V CB 1.707 33.308 31.823 -0.370 0.000 0.994 265 V HN 0.493 nan 8.190 nan 0.000 0.442 266 S N 6.099 121.605 115.700 -0.323 0.000 2.480 266 S HA 0.689 5.161 4.470 0.004 0.000 0.286 266 S C -1.049 173.370 174.600 -0.300 0.000 1.180 266 S CA -0.494 57.570 58.200 -0.226 0.000 1.075 266 S CB 0.914 64.055 63.200 -0.098 0.000 0.996 266 S HN 0.630 nan 8.310 nan 0.000 0.487 267 Y N 1.227 121.555 120.300 0.047 0.000 2.457 267 Y HA 0.498 5.050 4.550 0.004 0.000 0.333 267 Y C 1.424 177.344 175.900 0.033 0.000 1.119 267 Y CA -0.797 57.334 58.100 0.051 0.000 1.143 267 Y CB 1.217 39.713 38.460 0.060 0.000 1.230 267 Y HN 0.881 nan 8.280 nan 0.000 0.469 268 T N -2.222 112.454 114.554 0.203 0.000 2.802 268 T HA 0.007 4.359 4.350 0.004 0.000 0.305 268 T C 0.773 175.534 174.700 0.103 0.000 1.053 268 T CA -0.450 61.719 62.100 0.116 0.000 1.058 268 T CB 0.617 69.537 68.868 0.087 0.000 0.988 268 T HN 0.592 nan 8.240 nan 0.000 0.539 269 D N 0.554 120.993 120.400 0.064 0.000 2.126 269 D HA -0.149 4.493 4.640 0.004 0.000 0.190 269 D C 2.266 178.586 176.300 0.034 0.000 1.001 269 D CA 1.891 55.917 54.000 0.045 0.000 0.841 269 D CB -0.698 40.120 40.800 0.030 0.000 0.949 269 D HN 0.624 nan 8.370 nan 0.000 0.446 270 S N -0.141 115.578 115.700 0.031 0.000 2.356 270 S HA -0.161 4.312 4.470 0.004 0.000 0.223 270 S C 1.780 176.385 174.600 0.009 0.000 1.032 270 S CA 1.169 59.380 58.200 0.017 0.000 1.005 270 S CB -0.071 63.140 63.200 0.018 0.000 0.867 270 S HN 0.215 nan 8.310 nan 0.000 0.449 271 E N 0.685 120.905 120.200 0.033 0.000 2.038 271 E HA -0.206 4.146 4.350 0.004 0.000 0.195 271 E C 2.257 178.802 176.600 -0.092 0.000 1.000 271 E CA 1.157 57.560 56.400 0.005 0.000 0.803 271 E CB -0.241 29.528 29.700 0.115 0.000 0.750 271 E HN 0.489 nan 8.360 nan 0.000 0.448 272 K N 1.092 121.473 120.400 -0.032 0.000 2.063 272 K HA -0.256 4.066 4.320 0.004 0.000 0.208 272 K C 2.185 178.743 176.600 -0.070 0.000 1.048 272 K CA 1.800 58.046 56.287 -0.068 0.000 0.928 272 K CB -0.066 32.466 32.500 0.054 0.000 0.713 272 K HN 0.090 nan 8.250 nan 0.000 0.442 273 E N 0.433 120.611 120.200 -0.035 0.000 2.058 273 E HA -0.234 4.118 4.350 0.004 0.000 0.194 273 E C 1.583 178.149 176.600 -0.055 0.000 0.997 273 E CA 1.570 57.949 56.400 -0.036 0.000 0.801 273 E CB 0.029 29.718 29.700 -0.018 0.000 0.746 273 E HN 0.295 nan 8.360 nan 0.000 0.450 274 E N 0.604 120.766 120.200 -0.064 0.000 2.072 274 E HA -0.157 4.195 4.350 0.004 0.000 0.191 274 E C 2.372 178.913 176.600 -0.098 0.000 0.985 274 E CA 1.060 57.418 56.400 -0.070 0.000 0.801 274 E CB -0.269 29.396 29.700 -0.059 0.000 0.750 274 E HN 0.506 nan 8.360 nan 0.000 0.452 275 I N 1.296 121.778 120.570 -0.147 0.000 2.252 275 I HA -0.293 3.879 4.170 0.004 0.000 0.245 275 I C 2.639 178.683 176.117 -0.123 0.000 1.102 275 I CA 1.138 62.332 61.300 -0.178 0.000 1.385 275 I CB -0.327 37.482 38.000 -0.319 0.000 1.064 275 I HN 0.064 nan 8.210 nan 0.000 0.414 276 Q N 0.294 120.032 119.800 -0.103 0.000 2.077 276 Q HA -0.260 4.082 4.340 0.004 0.000 0.206 276 Q C 2.324 178.280 176.000 -0.072 0.000 0.989 276 Q CA 1.438 57.197 55.803 -0.072 0.000 0.853 276 Q CB -0.136 28.570 28.738 -0.053 0.000 0.907 276 Q HN 0.502 nan 8.270 nan 0.000 0.418 277 Q N -0.161 119.596 119.800 -0.072 0.000 2.119 277 Q HA -0.091 4.251 4.340 0.004 0.000 0.201 277 Q C 2.220 178.168 176.000 -0.087 0.000 0.972 277 Q CA 1.172 56.932 55.803 -0.072 0.000 0.847 277 Q CB -0.156 28.546 28.738 -0.061 0.000 0.903 277 Q HN 0.275 nan 8.270 nan 0.000 0.433 278 S N 1.047 116.694 115.700 -0.089 0.000 2.356 278 S HA -0.094 4.379 4.470 0.004 0.000 0.223 278 S C 2.086 176.614 174.600 -0.121 0.000 1.032 278 S CA 0.977 59.120 58.200 -0.094 0.000 1.005 278 S CB -0.232 62.919 63.200 -0.082 0.000 0.867 278 S HN 0.302 nan 8.310 nan 0.000 0.449 279 I N 1.322 121.829 120.570 -0.105 0.000 2.315 279 I HA -0.133 4.039 4.170 0.004 0.000 0.248 279 I C 2.338 178.331 176.117 -0.207 0.000 1.117 279 I CA 0.661 61.882 61.300 -0.131 0.000 1.404 279 I CB -0.310 37.677 38.000 -0.022 0.000 1.071 279 I HN 0.252 nan 8.210 nan 0.000 0.419 280 L N 1.121 122.263 121.223 -0.136 0.000 1.990 280 L HA -0.265 4.077 4.340 0.004 0.000 0.213 280 L C 2.500 179.273 176.870 -0.162 0.000 1.072 280 L CA 2.100 56.865 54.840 -0.124 0.000 0.755 280 L CB -0.802 41.205 42.059 -0.086 0.000 0.889 280 L HN 0.172 nan 8.230 nan 0.000 0.432 281 K N -0.256 120.044 120.400 -0.167 0.000 2.074 281 K HA -0.222 4.100 4.320 0.004 0.000 0.209 281 K C 2.147 178.591 176.600 -0.260 0.000 1.048 281 K CA 1.660 57.837 56.287 -0.183 0.000 0.926 281 K CB -0.118 32.287 32.500 -0.158 0.000 0.713 281 K HN 0.464 nan 8.250 nan 0.000 0.444 282 Q N -0.539 119.044 119.800 -0.362 0.000 2.187 282 Q HA 0.019 4.362 4.340 0.004 0.000 0.199 282 Q C 2.026 177.745 176.000 -0.469 0.000 0.957 282 Q CA 1.036 56.520 55.803 -0.532 0.000 0.857 282 Q CB 0.029 28.218 28.738 -0.915 0.000 0.929 282 Q HN 0.299 nan 8.270 nan 0.000 0.453 283 I N 0.898 121.234 120.570 -0.390 0.000 2.286 283 I HA -0.280 3.892 4.170 0.004 0.000 0.248 283 I C 1.957 178.028 176.117 -0.076 0.000 1.115 283 I CA 1.279 62.506 61.300 -0.122 0.000 1.392 283 I CB -0.179 37.785 38.000 -0.059 0.000 1.065 283 I HN 0.218 nan 8.210 nan 0.000 0.418 284 E N 0.808 120.925 120.200 -0.137 0.000 2.051 284 E HA -0.251 4.101 4.350 0.004 0.000 0.192 284 E C 2.156 178.661 176.600 -0.160 0.000 0.991 284 E CA 1.230 57.556 56.400 -0.123 0.000 0.799 284 E CB -0.015 29.608 29.700 -0.128 0.000 0.748 284 E HN 0.271 nan 8.360 nan 0.000 0.449 285 K N -0.125 120.105 120.400 -0.284 0.000 2.097 285 K HA -0.133 4.189 4.320 0.004 0.000 0.206 285 K C 0.846 177.192 176.600 -0.424 0.000 1.049 285 K CA 1.127 57.144 56.287 -0.451 0.000 0.933 285 K CB 0.005 32.052 32.500 -0.755 0.000 0.717 285 K HN 0.153 nan 8.250 nan 0.000 0.442 286 Y N -0.360 119.915 120.300 -0.042 0.000 2.708 286 Y HA 0.230 4.783 4.550 0.004 0.000 0.287 286 Y C 1.686 177.672 175.900 0.144 0.000 1.145 286 Y CA -0.547 57.616 58.100 0.105 0.000 1.249 286 Y CB -0.029 38.488 38.460 0.094 0.000 1.152 286 Y HN -0.027 nan 8.280 nan 0.000 0.532 287 S N 0.455 116.228 115.700 0.122 0.000 2.380 287 S HA -0.226 4.246 4.470 0.004 0.000 0.229 287 S C 1.467 176.057 174.600 -0.016 0.000 1.043 287 S CA 2.258 60.484 58.200 0.043 0.000 1.038 287 S CB -0.098 63.090 63.200 -0.020 0.000 0.872 287 S HN 0.469 nan 8.310 nan 0.000 0.456 288 D N -0.207 120.104 120.400 -0.149 0.000 2.349 288 D HA 0.139 4.782 4.640 0.004 0.000 0.224 288 D C -0.665 175.191 176.300 -0.740 0.000 1.029 288 D CA 0.352 54.076 54.000 -0.459 0.000 0.879 288 D CB -0.095 40.334 40.800 -0.619 0.000 0.906 288 D HN 0.395 nan 8.370 nan 0.000 0.528 289 F N -0.054 119.860 119.950 -0.060 0.000 2.434 289 F HA 0.301 4.830 4.527 0.003 0.000 0.367 289 F C -1.625 174.183 175.800 0.013 0.000 1.093 289 F CA -2.352 55.484 58.000 -0.273 0.000 1.085 289 F CB 1.903 40.625 39.000 -0.463 0.000 1.322 289 F HN -0.253 nan 8.300 nan 0.000 0.452 290 P HA -0.267 nan 4.420 nan 0.000 0.215 290 P C 1.795 179.308 177.300 0.356 0.000 1.157 290 P CA 1.559 64.825 63.100 0.277 0.000 0.874 290 P CB 0.009 31.874 31.700 0.275 0.000 0.790 291 Y N 0.112 120.652 120.300 0.400 0.000 2.207 291 Y HA -0.225 4.327 4.550 0.004 0.000 0.287 291 Y C 2.020 178.064 175.900 0.241 0.000 1.156 291 Y CA 1.436 59.730 58.100 0.324 0.000 1.182 291 Y CB -0.757 37.916 38.460 0.355 0.000 0.979 291 Y HN -0.263 nan 8.280 nan 0.000 0.521 292 V N -1.506 118.652 119.914 0.407 0.000 2.346 292 V HA -0.235 3.887 4.120 0.004 0.000 0.244 292 V C 2.279 178.561 176.094 0.312 0.000 1.037 292 V CA 1.430 63.870 62.300 0.232 0.000 1.029 292 V CB -0.701 31.227 31.823 0.176 0.000 0.663 292 V HN 0.280 nan 8.190 nan 0.000 0.454 293 V N 1.088 121.197 119.914 0.326 0.000 2.380 293 V HA -0.324 3.798 4.120 0.004 0.000 0.251 293 V C 2.341 178.556 176.094 0.201 0.000 1.063 293 V CA 2.603 65.079 62.300 0.293 0.000 1.055 293 V CB -1.063 30.880 31.823 0.201 0.000 0.657 293 V HN 0.691 nan 8.190 nan 0.000 0.455 294 N N -0.428 118.346 118.700 0.123 0.000 2.120 294 N HA -0.246 4.497 4.740 0.004 0.000 0.188 294 N C 1.845 177.339 175.510 -0.026 0.000 1.024 294 N CA 1.812 54.881 53.050 0.031 0.000 0.852 294 N CB -0.409 38.070 38.487 -0.014 0.000 1.003 294 N HN 0.591 nan 8.380 nan 0.000 0.424 295 Y N -0.070 120.100 120.300 -0.217 0.000 2.114 295 Y HA -0.302 4.250 4.550 0.004 0.000 0.282 295 Y C 1.630 177.391 175.900 -0.232 0.000 1.165 295 Y CA 1.961 59.873 58.100 -0.313 0.000 1.148 295 Y CB -0.749 37.425 38.460 -0.477 0.000 0.972 295 Y HN 0.220 nan 8.280 nan 0.000 0.504 296 Y N 0.053 120.271 120.300 -0.136 0.000 2.263 296 Y HA -0.148 4.404 4.550 0.004 0.000 0.292 296 Y C 2.654 178.455 175.900 -0.165 0.000 1.130 296 Y CA 1.383 59.364 58.100 -0.198 0.000 1.179 296 Y CB -0.249 38.215 38.460 0.008 0.000 0.998 296 Y HN -0.013 nan 8.280 nan 0.000 0.532 297 R N 0.303 120.839 120.500 0.060 0.000 2.083 297 R HA -0.188 4.154 4.340 0.004 0.000 0.237 297 R C 1.765 178.042 176.300 -0.039 0.000 1.137 297 R CA 1.563 57.672 56.100 0.016 0.000 0.951 297 R CB -0.622 29.694 30.300 0.027 0.000 0.851 297 R HN 0.428 nan 8.270 nan 0.000 0.434 298 N N 0.946 119.593 118.700 -0.089 0.000 2.061 298 N HA -0.186 4.556 4.740 0.004 0.000 0.193 298 N C 1.774 177.213 175.510 -0.118 0.000 1.030 298 N CA 1.415 54.401 53.050 -0.107 0.000 0.856 298 N CB -0.382 38.018 38.487 -0.146 0.000 1.023 298 N HN 0.288 nan 8.380 nan 0.000 0.424 299 R N -0.035 120.349 120.500 -0.193 0.000 2.115 299 R HA -0.019 4.323 4.340 0.004 0.000 0.230 299 R C 1.969 178.230 176.300 -0.065 0.000 1.111 299 R CA 0.544 56.548 56.100 -0.159 0.000 0.976 299 R CB -0.313 29.834 30.300 -0.254 0.000 0.870 299 R HN 0.132 nan 8.270 nan 0.000 0.445 300 L N 0.662 121.859 121.223 -0.043 0.000 2.131 300 L HA -0.065 4.277 4.340 0.004 0.000 0.206 300 L C 2.030 178.894 176.870 -0.010 0.000 1.087 300 L CA 1.716 56.545 54.840 -0.019 0.000 0.767 300 L CB -0.155 41.899 42.059 -0.007 0.000 0.917 300 L HN 0.104 nan 8.230 nan 0.000 0.441 301 S N -1.112 114.581 115.700 -0.012 0.000 2.558 301 S HA 0.346 4.818 4.470 0.004 0.000 0.217 301 S C 1.079 175.682 174.600 0.005 0.000 0.975 301 S CA 0.020 58.219 58.200 -0.002 0.000 0.912 301 S CB -0.482 62.716 63.200 -0.003 0.000 0.776 301 S HN 0.355 nan 8.310 nan 0.000 0.526 302 A N 0.000 122.823 122.820 0.004 0.000 2.254 302 A HA 0.000 4.322 4.320 0.004 0.000 0.244 302 A CA 0.000 52.050 52.037 0.021 0.000 0.836 302 A CB 0.000 19.009 19.000 0.015 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486