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 3lzk_1_D DATA FIRST_RESID -1 DATA SEQUENCE QGXKLATLKD STRDGKLVVV SKDLTRCSEV GHIARTLQAA LDDWAHAGPR DATA SEQUENCE LERVAEGIET GAQPTXRFHE HDAASPLPRA FQWADGSAYV NHVELVRKAR DATA SEQUENCE NAEXPASFWT DPLIYQGGSD SFLGPRDPIL XADDAWGIDX EGEAAVIVDD DATA SEQUENCE VPXGATLDEA KAAIRLVXLV NDVSLRGLIP GELAKGFGFY QSKPSSAFSP DATA SEQUENCE VAVTPEELGE AWDGGKLHLP LHVDLNGEPF GRANAGIDXT FDFPQLIVHA DATA SEQUENCE ARTRPLSAGT IIGSGTVSNK LEGGPGRPVS EGGAGYSCIA ELRXIETIEG DATA SEQUENCE GAPKTQFLKF GDVVRIEXKD RTGHSIFGAI EQKVGKYERG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 -1 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 -1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 3 L N 1.687 122.861 121.223 -0.081 0.000 2.342 3 L HA 0.912 5.252 4.340 -0.000 0.000 0.271 3 L C -0.426 176.405 176.870 -0.065 0.000 1.008 3 L CA -0.900 53.901 54.840 -0.065 0.000 0.818 3 L CB 1.965 44.031 42.059 0.010 0.000 1.296 3 L HN 0.868 nan 8.230 nan 0.000 0.427 4 A N 0.986 123.769 122.820 -0.061 0.000 2.566 4 A HA 0.846 5.166 4.320 -0.000 0.000 0.292 4 A C -0.958 176.663 177.584 0.062 0.000 1.112 4 A CA -0.478 51.573 52.037 0.024 0.000 0.707 4 A CB 2.125 21.164 19.000 0.066 0.000 1.302 4 A HN 0.525 nan 8.150 nan 0.000 0.409 5 T N 1.784 116.399 114.554 0.101 0.000 2.815 5 T HA 0.519 4.869 4.350 -0.000 0.000 0.289 5 T C -0.493 174.281 174.700 0.123 0.000 1.000 5 T CA -0.138 62.016 62.100 0.089 0.000 0.958 5 T CB 0.285 69.186 68.868 0.055 0.000 0.944 5 T HN 0.440 nan 8.240 nan 0.000 0.442 6 L N 3.540 124.838 121.223 0.125 0.000 2.326 6 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 6 L C 0.876 177.793 176.870 0.079 0.000 1.092 6 L CA -0.903 54.009 54.840 0.120 0.000 0.810 6 L CB 0.725 42.864 42.059 0.133 0.000 1.153 6 L HN 0.398 nan 8.230 nan 0.000 0.439 7 K N 2.580 123.019 120.400 0.066 0.000 2.436 7 K HA 0.106 4.425 4.320 -0.000 0.000 0.275 7 K C -0.704 175.923 176.600 0.046 0.000 0.999 7 K CA -0.009 56.308 56.287 0.050 0.000 0.980 7 K CB 0.535 33.061 32.500 0.042 0.000 0.919 7 K HN 0.620 nan 8.250 nan 0.000 0.484 8 D N -0.898 119.525 120.400 0.038 0.000 2.921 8 D HA -0.023 4.617 4.640 -0.000 0.000 0.329 8 D C 0.425 176.742 176.300 0.027 0.000 1.293 8 D CA -0.585 53.435 54.000 0.033 0.000 0.964 8 D CB -0.179 40.642 40.800 0.036 0.000 1.435 8 D HN 0.272 nan 8.370 nan 0.000 0.548 9 S N -1.533 114.182 115.700 0.024 0.000 2.555 9 S HA 0.085 4.555 4.470 -0.000 0.000 0.230 9 S C 0.908 175.520 174.600 0.020 0.000 0.978 9 S CA 0.854 59.067 58.200 0.021 0.000 0.934 9 S CB -1.252 61.960 63.200 0.019 0.000 0.766 9 S HN 0.827 nan 8.310 nan 0.000 0.533 10 T N -1.427 113.141 114.554 0.022 0.000 2.952 10 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 10 T C 0.700 175.411 174.700 0.018 0.000 1.024 10 T CA -1.071 61.042 62.100 0.021 0.000 1.029 10 T CB 1.454 70.336 68.868 0.023 0.000 1.094 10 T HN 0.113 nan 8.240 nan 0.000 0.515 11 R N 0.024 120.532 120.500 0.013 0.000 2.148 11 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 11 R C 0.971 177.272 176.300 0.001 0.000 1.088 11 R CA 1.119 57.222 56.100 0.005 0.000 0.985 11 R CB 0.012 30.311 30.300 -0.001 0.000 0.880 11 R HN 0.660 nan 8.270 nan 0.000 0.451 12 D N -0.339 120.064 120.400 0.006 0.000 2.349 12 D HA 0.128 4.767 4.640 -0.000 0.000 0.214 12 D C 0.868 177.179 176.300 0.018 0.000 1.063 12 D CA 0.675 54.677 54.000 0.003 0.000 0.847 12 D CB 0.731 41.534 40.800 0.005 0.000 0.933 12 D HN 0.279 nan 8.370 nan 0.000 0.513 13 G N 1.859 110.675 108.800 0.025 0.000 2.750 13 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 13 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 13 G C -0.312 174.612 174.900 0.039 0.000 1.367 13 G CA -0.504 44.617 45.100 0.036 0.000 0.871 13 G HN 0.254 nan 8.290 nan 0.000 0.560 14 K N -0.225 120.204 120.400 0.049 0.000 2.394 14 K HA 0.564 4.884 4.320 -0.000 0.000 0.260 14 K C -0.195 176.437 176.600 0.053 0.000 0.967 14 K CA -0.959 55.358 56.287 0.050 0.000 0.855 14 K CB 1.209 33.742 32.500 0.055 0.000 1.101 14 K HN 0.725 nan 8.250 nan 0.000 0.433 15 L N 5.991 127.239 121.223 0.041 0.000 2.410 15 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 15 L C -0.851 176.034 176.870 0.026 0.000 1.144 15 L CA 0.126 54.986 54.840 0.033 0.000 0.863 15 L CB 1.025 43.099 42.059 0.023 0.000 1.140 15 L HN 0.412 nan 8.230 nan 0.000 0.463 16 V N 3.407 123.329 119.914 0.013 0.000 2.962 16 V HA 0.678 4.798 4.120 -0.000 0.000 0.313 16 V C -0.522 175.529 176.094 -0.072 0.000 1.099 16 V CA -0.881 61.410 62.300 -0.014 0.000 0.971 16 V CB 1.733 33.559 31.823 0.005 0.000 1.028 16 V HN 0.492 nan 8.190 nan 0.000 0.430 17 V N 3.348 123.212 119.914 -0.083 0.000 2.509 17 V HA 0.550 4.670 4.120 -0.000 0.000 0.284 17 V C 0.095 176.074 176.094 -0.191 0.000 1.047 17 V CA -0.303 61.927 62.300 -0.117 0.000 0.952 17 V CB 1.403 33.177 31.823 -0.081 0.000 0.988 17 V HN 0.782 nan 8.190 nan 0.000 0.469 18 V N 3.984 123.740 119.914 -0.263 0.000 2.555 18 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 18 V C 0.407 176.355 176.094 -0.244 0.000 1.038 18 V CA -0.589 61.477 62.300 -0.389 0.000 0.887 18 V CB 2.144 33.544 31.823 -0.705 0.000 0.991 18 V HN 1.044 nan 8.190 nan 0.000 0.434 19 S N 4.430 120.015 115.700 -0.193 0.000 2.573 19 S HA 0.161 4.630 4.470 -0.000 0.000 0.277 19 S C 1.037 175.565 174.600 -0.120 0.000 1.346 19 S CA -0.434 57.692 58.200 -0.123 0.000 1.034 19 S CB 0.684 63.834 63.200 -0.083 0.000 0.879 19 S HN 0.604 nan 8.310 nan 0.000 0.528 20 K N 1.628 121.965 120.400 -0.104 0.000 2.103 20 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 20 K C 1.300 177.844 176.600 -0.094 0.000 1.048 20 K CA 1.834 58.056 56.287 -0.109 0.000 0.930 20 K CB -1.003 31.431 32.500 -0.110 0.000 0.716 20 K HN 0.952 nan 8.250 nan 0.000 0.444 21 D N 0.468 120.822 120.400 -0.077 0.000 2.336 21 D HA -0.049 4.591 4.640 -0.000 0.000 0.229 21 D C 0.555 176.859 176.300 0.007 0.000 1.061 21 D CA -0.055 53.917 54.000 -0.046 0.000 0.875 21 D CB -0.436 40.335 40.800 -0.049 0.000 0.904 21 D HN 0.190 nan 8.370 nan 0.000 0.525 22 L N -0.473 120.753 121.223 0.005 0.000 4.179 22 L HA -0.279 4.061 4.340 -0.000 0.000 0.418 22 L C 1.344 178.341 176.870 0.210 0.000 1.168 22 L CA 0.961 55.868 54.840 0.112 0.000 0.972 22 L CB -2.865 39.300 42.059 0.176 0.000 2.005 22 L HN 0.395 nan 8.230 nan 0.000 0.935 23 T N -4.264 110.346 114.554 0.094 0.000 3.023 23 T HA 0.215 4.565 4.350 -0.000 0.000 0.249 23 T C 0.909 175.651 174.700 0.071 0.000 1.050 23 T CA -0.012 62.132 62.100 0.074 0.000 1.088 23 T CB 0.394 69.275 68.868 0.022 0.000 0.946 23 T HN 0.397 nan 8.240 nan 0.000 0.480 24 R N 0.244 120.770 120.500 0.042 0.000 2.795 24 R HA 0.727 5.067 4.340 -0.000 0.000 0.275 24 R C -1.007 175.269 176.300 -0.041 0.000 0.981 24 R CA -0.827 55.283 56.100 0.017 0.000 0.917 24 R CB 1.930 32.223 30.300 -0.012 0.000 1.202 24 R HN 0.503 nan 8.270 nan 0.000 0.469 25 C N -1.556 117.734 119.300 -0.017 0.000 3.241 25 C HA 0.792 5.252 4.460 -0.000 0.000 0.312 25 C C -0.408 174.568 174.990 -0.022 0.000 1.350 25 C CA -0.945 58.028 59.018 -0.076 0.000 1.415 25 C CB 1.830 29.511 27.740 -0.098 0.000 1.770 25 C HN 0.722 nan 8.230 nan 0.000 0.466 26 S N 0.216 115.897 115.700 -0.032 0.000 2.532 26 S HA 0.480 4.949 4.470 -0.000 0.000 0.299 26 S C -0.783 173.825 174.600 0.013 0.000 1.105 26 S CA -0.118 58.081 58.200 -0.002 0.000 1.018 26 S CB 1.101 64.299 63.200 -0.004 0.000 1.021 26 S HN 0.927 nan 8.310 nan 0.000 0.483 27 E N 1.957 122.176 120.200 0.033 0.000 2.398 27 E HA 0.285 4.635 4.350 -0.000 0.000 0.263 27 E C -0.077 176.563 176.600 0.068 0.000 1.046 27 E CA -0.205 56.223 56.400 0.045 0.000 0.908 27 E CB 0.632 30.362 29.700 0.050 0.000 0.963 27 E HN 0.526 nan 8.360 nan 0.000 0.431 28 V N 1.729 121.685 119.914 0.070 0.000 2.711 28 V HA 0.389 4.509 4.120 -0.000 0.000 0.335 28 V C 0.831 176.979 176.094 0.090 0.000 1.235 28 V CA 0.011 62.376 62.300 0.109 0.000 1.250 28 V CB 0.543 32.367 31.823 0.001 0.000 1.469 28 V HN 0.732 nan 8.190 nan 0.000 0.646 29 G N 1.348 110.235 108.800 0.146 0.000 2.498 29 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 29 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 29 G C 1.251 176.213 174.900 0.104 0.000 1.119 29 G CA 1.310 46.467 45.100 0.095 0.000 0.766 29 G HN 0.912 nan 8.290 nan 0.000 0.552 30 H N -0.387 118.675 119.070 -0.013 0.000 2.547 30 H HA 0.224 4.779 4.556 -0.000 0.000 0.272 30 H C 1.936 177.251 175.328 -0.022 0.000 0.989 30 H CA 0.470 56.508 56.048 -0.016 0.000 1.214 30 H CB -0.168 29.584 29.762 -0.018 0.000 1.389 30 H HN 0.444 nan 8.280 nan 0.000 0.577 31 I N 0.387 120.667 120.570 -0.483 0.000 3.132 31 I HA 0.366 4.536 4.170 -0.000 0.000 0.255 31 I C 0.778 176.790 176.117 -0.175 0.000 1.118 31 I CA 0.487 61.559 61.300 -0.379 0.000 1.463 31 I CB 0.348 38.068 38.000 -0.465 0.000 1.356 31 I HN 0.289 nan 8.210 nan 0.000 0.463 32 A N -0.206 122.538 122.820 -0.127 0.000 2.488 32 A HA 0.569 4.889 4.320 -0.000 0.000 0.298 32 A C -0.034 177.540 177.584 -0.018 0.000 1.044 32 A CA -0.515 51.490 52.037 -0.052 0.000 0.693 32 A CB 1.539 20.517 19.000 -0.037 0.000 1.272 32 A HN 0.022 nan 8.150 nan 0.000 0.402 33 R N 0.392 120.896 120.500 0.005 0.000 2.115 33 R HA 0.076 4.416 4.340 -0.000 0.000 0.226 33 R C 0.946 177.261 176.300 0.026 0.000 1.100 33 R CA 1.959 58.071 56.100 0.020 0.000 0.980 33 R CB -0.045 30.270 30.300 0.025 0.000 0.875 33 R HN 0.932 nan 8.270 nan 0.000 0.445 34 T N -3.970 110.602 114.554 0.029 0.000 2.903 34 T HA 0.249 4.598 4.350 -0.000 0.000 0.299 34 T C 0.660 175.389 174.700 0.048 0.000 1.093 34 T CA -0.869 61.253 62.100 0.037 0.000 1.002 34 T CB 1.284 70.175 68.868 0.038 0.000 1.127 34 T HN -0.061 nan 8.240 nan 0.000 0.488 35 L N 1.287 122.539 121.223 0.047 0.000 2.042 35 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 35 L C 2.722 179.647 176.870 0.093 0.000 1.076 35 L CA 2.232 57.114 54.840 0.069 0.000 0.749 35 L CB -1.018 41.063 42.059 0.037 0.000 0.893 35 L HN 0.954 nan 8.230 nan 0.000 0.432 36 Q N -0.388 119.455 119.800 0.071 0.000 2.135 36 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 36 Q C 2.122 178.203 176.000 0.135 0.000 0.981 36 Q CA 2.164 58.032 55.803 0.107 0.000 0.856 36 Q CB -0.444 28.359 28.738 0.108 0.000 0.902 36 Q HN 0.611 nan 8.270 nan 0.000 0.425 37 A N 0.008 122.891 122.820 0.106 0.000 1.930 37 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 37 A C 2.260 179.906 177.584 0.102 0.000 1.175 37 A CA 1.618 53.711 52.037 0.093 0.000 0.627 37 A CB -1.060 17.976 19.000 0.060 0.000 0.815 37 A HN 0.516 nan 8.150 nan 0.000 0.443 38 A N -0.008 122.882 122.820 0.116 0.000 1.877 38 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 38 A C 2.143 179.941 177.584 0.357 0.000 1.186 38 A CA 1.547 53.674 52.037 0.149 0.000 0.620 38 A CB -0.685 18.401 19.000 0.144 0.000 0.822 38 A HN 0.462 nan 8.150 nan 0.000 0.443 39 L N -0.401 121.053 121.223 0.385 0.000 2.079 39 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 39 L C 2.020 179.039 176.870 0.248 0.000 1.081 39 L CA 1.400 56.447 54.840 0.343 0.000 0.752 39 L CB -0.665 41.464 42.059 0.116 0.000 0.896 39 L HN 0.291 nan 8.230 nan 0.000 0.433 40 D N -0.426 120.085 120.400 0.185 0.000 2.182 40 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 40 D C 1.073 177.458 176.300 0.142 0.000 0.986 40 D CA 1.362 55.443 54.000 0.135 0.000 0.847 40 D CB -0.066 40.798 40.800 0.106 0.000 0.942 40 D HN 0.239 nan 8.370 nan 0.000 0.467 41 D N -1.181 119.320 120.400 0.169 0.000 2.720 41 D HA -0.011 4.629 4.640 -0.000 0.000 0.285 41 D C 1.081 177.490 176.300 0.182 0.000 1.359 41 D CA -0.496 53.599 54.000 0.159 0.000 0.818 41 D CB -0.296 40.560 40.800 0.093 0.000 1.108 41 D HN 0.115 nan 8.370 nan 0.000 0.474 42 W N 1.228 122.547 121.300 0.031 0.000 2.342 42 W HA -0.249 4.411 4.660 -0.000 0.000 0.297 42 W C 1.548 178.053 176.519 -0.024 0.000 1.213 42 W CA 1.835 59.181 57.345 0.001 0.000 1.251 42 W CB -0.128 29.325 29.460 -0.012 0.000 1.136 42 W HN 0.219 nan 8.180 nan 0.000 0.526 43 A N -0.266 122.623 122.820 0.115 0.000 1.978 43 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 43 A C 1.477 178.861 177.584 -0.333 0.000 1.170 43 A CA 2.233 54.211 52.037 -0.099 0.000 0.636 43 A CB -1.063 17.845 19.000 -0.154 0.000 0.810 43 A HN 0.544 nan 8.150 nan 0.000 0.448 44 H N -1.919 117.099 119.070 -0.086 0.000 2.460 44 H HA 0.408 4.964 4.556 -0.000 0.000 0.297 44 H C 2.379 177.583 175.328 -0.206 0.000 1.023 44 H CA 0.765 56.743 56.048 -0.117 0.000 1.321 44 H CB 0.008 29.727 29.762 -0.071 0.000 1.455 44 H HN 0.464 nan 8.280 nan 0.000 0.539 45 A N 0.694 123.423 122.820 -0.151 0.000 1.929 45 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 45 A C 2.557 179.814 177.584 -0.545 0.000 1.176 45 A CA 1.341 53.205 52.037 -0.288 0.000 0.628 45 A CB -1.197 17.662 19.000 -0.236 0.000 0.816 45 A HN 0.469 nan 8.150 nan 0.000 0.444 46 G N 0.530 108.759 108.800 -0.952 0.000 2.491 46 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 46 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 46 G C -0.307 174.250 174.900 -0.572 0.000 1.180 46 G CA 1.425 45.760 45.100 -1.276 0.000 0.774 46 G HN 0.511 nan 8.290 nan 0.000 0.562 47 P HA 0.027 nan 4.420 nan 0.000 0.221 47 P C 1.899 179.094 177.300 -0.176 0.000 1.150 47 P CA 0.765 63.741 63.100 -0.207 0.000 0.800 47 P CB 0.026 31.637 31.700 -0.150 0.000 0.787 48 R N -0.609 119.769 120.500 -0.202 0.000 2.075 48 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 48 R C 2.272 178.475 176.300 -0.162 0.000 1.126 48 R CA 1.082 57.087 56.100 -0.159 0.000 0.963 48 R CB -1.073 29.123 30.300 -0.174 0.000 0.858 48 R HN 0.232 nan 8.270 nan 0.000 0.435 49 L N 0.845 121.932 121.223 -0.227 0.000 2.083 49 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 49 L C 2.218 179.008 176.870 -0.132 0.000 1.083 49 L CA 1.403 56.130 54.840 -0.188 0.000 0.752 49 L CB -0.451 41.460 42.059 -0.246 0.000 0.899 49 L HN 0.240 nan 8.230 nan 0.000 0.433 50 E N 0.063 120.179 120.200 -0.141 0.000 2.085 50 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 50 E C 2.348 178.909 176.600 -0.067 0.000 0.994 50 E CA 1.124 57.470 56.400 -0.089 0.000 0.801 50 E CB -0.074 29.576 29.700 -0.082 0.000 0.743 50 E HN 0.379 nan 8.360 nan 0.000 0.453 51 R N 0.239 120.699 120.500 -0.066 0.000 2.115 51 R HA -0.094 4.245 4.340 -0.000 0.000 0.230 51 R C 2.347 178.628 176.300 -0.031 0.000 1.111 51 R CA 0.739 56.814 56.100 -0.042 0.000 0.976 51 R CB -0.120 30.160 30.300 -0.034 0.000 0.870 51 R HN 0.022 nan 8.270 nan 0.000 0.445 52 V N 0.523 120.417 119.914 -0.033 0.000 2.358 52 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 52 V C 2.306 178.379 176.094 -0.035 0.000 1.047 52 V CA 1.890 64.179 62.300 -0.019 0.000 1.035 52 V CB -0.633 31.185 31.823 -0.008 0.000 0.658 52 V HN 0.426 nan 8.190 nan 0.000 0.452 53 A N 0.987 123.777 122.820 -0.050 0.000 1.940 53 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 53 A C 2.197 179.752 177.584 -0.048 0.000 1.176 53 A CA 2.170 54.173 52.037 -0.056 0.000 0.631 53 A CB -0.461 18.503 19.000 -0.060 0.000 0.814 53 A HN 0.813 nan 8.150 nan 0.000 0.446 54 E N -0.917 119.259 120.200 -0.041 0.000 2.230 54 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 54 E C 1.809 178.391 176.600 -0.031 0.000 0.987 54 E CA 0.803 57.182 56.400 -0.035 0.000 0.841 54 E CB -0.684 28.997 29.700 -0.031 0.000 0.783 54 E HN 0.329 nan 8.360 nan 0.000 0.481 55 G N 1.335 110.119 108.800 -0.028 0.000 2.443 55 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 55 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 55 G C 1.580 176.464 174.900 -0.027 0.000 1.131 55 G CA 0.798 45.883 45.100 -0.024 0.000 0.775 55 G HN 0.257 nan 8.290 nan 0.000 0.547 56 I N 0.732 121.282 120.570 -0.034 0.000 2.406 56 I HA -0.070 4.100 4.170 -0.000 0.000 0.249 56 I C 2.738 178.831 176.117 -0.039 0.000 1.122 56 I CA 1.506 62.783 61.300 -0.038 0.000 1.431 56 I CB -0.064 37.906 38.000 -0.051 0.000 1.087 56 I HN 0.368 nan 8.210 nan 0.000 0.424 57 E N 1.063 121.238 120.200 -0.042 0.000 2.152 57 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 57 E C 1.924 178.504 176.600 -0.033 0.000 0.983 57 E CA 1.950 58.325 56.400 -0.042 0.000 0.818 57 E CB -0.285 29.388 29.700 -0.044 0.000 0.758 57 E HN 0.500 nan 8.360 nan 0.000 0.467 58 T N -3.879 110.658 114.554 -0.029 0.000 2.894 58 T HA 0.287 4.637 4.350 -0.000 0.000 0.258 58 T C 1.762 176.449 174.700 -0.021 0.000 1.043 58 T CA 0.767 62.853 62.100 -0.023 0.000 1.141 58 T CB 0.059 68.915 68.868 -0.021 0.000 0.873 58 T HN 0.538 nan 8.240 nan 0.000 0.449 59 G N 0.313 109.099 108.800 -0.022 0.000 2.205 59 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.180 59 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.180 59 G C 1.132 176.021 174.900 -0.018 0.000 1.004 59 G CA 0.239 45.327 45.100 -0.020 0.000 0.670 59 G HN 0.940 nan 8.290 nan 0.000 0.496 60 A N -0.440 122.368 122.820 -0.019 0.000 2.019 60 A HA 0.195 4.515 4.320 -0.000 0.000 0.219 60 A C 1.404 178.976 177.584 -0.020 0.000 1.164 60 A CA 1.506 53.532 52.037 -0.018 0.000 0.644 60 A CB -0.076 18.913 19.000 -0.018 0.000 0.805 60 A HN 0.383 nan 8.150 nan 0.000 0.449 61 Q N 0.831 120.618 119.800 -0.021 0.000 2.314 61 Q HA 0.268 4.608 4.340 -0.000 0.000 0.257 61 Q C -2.507 173.482 176.000 -0.019 0.000 0.975 61 Q CA -2.184 53.606 55.803 -0.021 0.000 0.933 61 Q CB 1.030 29.756 28.738 -0.020 0.000 1.195 61 Q HN 0.334 nan 8.270 nan 0.000 0.426 62 P HA 0.023 nan 4.420 nan 0.000 0.268 62 P C -0.428 176.866 177.300 -0.010 0.000 1.204 62 P CA 0.209 63.301 63.100 -0.014 0.000 0.768 62 P CB 0.740 32.430 31.700 -0.017 0.000 0.842 66 F N 3.216 123.022 119.950 -0.239 0.000 2.411 66 F HA 0.399 4.926 4.527 -0.000 0.000 0.355 66 F C -0.256 175.385 175.800 -0.266 0.000 1.117 66 F CA -0.510 57.390 58.000 -0.167 0.000 1.139 66 F CB 0.580 39.530 39.000 -0.082 0.000 1.120 66 F HN 0.435 nan 8.300 nan 0.000 0.493 67 H N 5.027 123.823 119.070 -0.457 0.000 2.595 67 H HA 0.216 4.771 4.556 -0.000 0.000 0.313 67 H C 0.864 175.813 175.328 -0.632 0.000 1.023 67 H CA -0.354 55.456 56.048 -0.397 0.000 1.218 67 H CB 1.136 30.811 29.762 -0.144 0.000 1.403 67 H HN 0.708 nan 8.280 nan 0.000 0.477 68 E N 1.801 121.712 120.200 -0.481 0.000 2.219 68 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 68 E C 0.979 177.434 176.600 -0.241 0.000 0.998 68 E CA 0.788 56.947 56.400 -0.402 0.000 0.818 68 E CB 0.112 29.663 29.700 -0.249 0.000 0.741 68 E HN 0.700 nan 8.360 nan 0.000 0.477 69 H N 0.043 119.050 119.070 -0.105 0.000 2.545 69 H HA -0.043 4.512 4.556 -0.000 0.000 0.282 69 H C 0.757 176.048 175.328 -0.061 0.000 1.020 69 H CA 0.889 56.897 56.048 -0.066 0.000 1.243 69 H CB 0.357 30.083 29.762 -0.061 0.000 1.377 69 H HN 0.152 nan 8.280 nan 0.000 0.581 70 D N -0.100 120.314 120.400 0.022 0.000 2.398 70 D HA 0.155 4.795 4.640 -0.000 0.000 0.210 70 D C 0.694 177.004 176.300 0.016 0.000 1.094 70 D CA 0.006 54.018 54.000 0.020 0.000 0.839 70 D CB 0.471 41.291 40.800 0.033 0.000 0.963 70 D HN 0.166 nan 8.370 nan 0.000 0.506 71 A N 0.738 123.547 122.820 -0.019 0.000 2.354 71 A HA 0.663 4.983 4.320 -0.000 0.000 0.269 71 A C 0.602 178.215 177.584 0.048 0.000 1.109 71 A CA -0.320 51.743 52.037 0.042 0.000 0.800 71 A CB 0.717 19.752 19.000 0.059 0.000 1.045 71 A HN 0.135 nan 8.150 nan 0.000 0.489 72 A N 1.639 124.500 122.820 0.069 0.000 2.250 72 A HA 0.623 4.943 4.320 -0.000 0.000 0.283 72 A C 0.825 178.452 177.584 0.072 0.000 1.206 72 A CA -0.222 51.854 52.037 0.065 0.000 0.840 72 A CB -0.192 18.847 19.000 0.065 0.000 1.220 72 A HN 0.905 nan 8.150 nan 0.000 0.505 73 S N 1.064 116.814 115.700 0.082 0.000 2.562 73 S HA 0.219 4.689 4.470 -0.000 0.000 0.281 73 S C -1.600 173.006 174.600 0.010 0.000 1.333 73 S CA -0.563 57.680 58.200 0.071 0.000 1.052 73 S CB 0.615 63.897 63.200 0.137 0.000 0.884 73 S HN 0.480 nan 8.310 nan 0.000 0.506 74 P HA -0.105 nan 4.420 nan 0.000 0.218 74 P C -0.240 177.012 177.300 -0.080 0.000 1.154 74 P CA 1.256 64.320 63.100 -0.060 0.000 0.872 74 P CB 0.094 31.726 31.700 -0.114 0.000 0.790 75 L N -1.039 120.091 121.223 -0.155 0.000 2.301 75 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 75 L C -1.657 175.243 176.870 0.050 0.000 1.022 75 L CA -1.883 52.908 54.840 -0.080 0.000 0.854 75 L CB 1.706 43.690 42.059 -0.125 0.000 1.226 75 L HN -0.130 nan 8.230 nan 0.000 0.429 76 P HA -0.105 nan 4.420 nan 0.000 0.217 76 P C -0.396 176.961 177.300 0.096 0.000 1.150 76 P CA 1.161 64.329 63.100 0.112 0.000 0.832 76 P CB 0.189 31.916 31.700 0.046 0.000 0.787 77 R N -1.100 119.390 120.500 -0.016 0.000 2.628 77 R HA 0.828 5.168 4.340 -0.000 0.000 0.288 77 R C -1.278 174.904 176.300 -0.196 0.000 0.980 77 R CA -1.050 54.959 56.100 -0.151 0.000 0.891 77 R CB 2.017 32.197 30.300 -0.199 0.000 1.188 77 R HN -0.197 nan 8.270 nan 0.000 0.450 78 A N 1.921 124.628 122.820 -0.188 0.000 2.423 78 A HA 0.620 4.940 4.320 -0.000 0.000 0.304 78 A C -0.519 176.919 177.584 -0.244 0.000 1.104 78 A CA -0.914 51.012 52.037 -0.186 0.000 0.757 78 A CB 0.665 19.736 19.000 0.118 0.000 1.313 78 A HN 0.692 nan 8.150 nan 0.000 0.423 79 F N -0.309 119.683 119.950 0.071 0.000 2.558 79 F HA 0.195 4.722 4.527 -0.000 0.000 0.298 79 F C 1.171 177.022 175.800 0.085 0.000 1.119 79 F CA 1.327 59.364 58.000 0.060 0.000 1.451 79 F CB 0.224 39.250 39.000 0.043 0.000 1.091 79 F HN 0.647 nan 8.300 nan 0.000 0.563 80 Q N -0.535 119.421 119.800 0.260 0.000 2.352 80 Q HA 0.168 4.508 4.340 -0.000 0.000 0.270 80 Q C -1.966 174.241 176.000 0.344 0.000 1.006 80 Q CA -0.601 55.348 55.803 0.243 0.000 0.880 80 Q CB 1.706 30.553 28.738 0.181 0.000 1.392 80 Q HN 0.307 nan 8.270 nan 0.000 0.401 81 W N 4.651 126.023 121.300 0.120 0.000 2.687 81 W HA 0.808 5.468 4.660 -0.000 0.000 0.328 81 W C -2.194 174.338 176.519 0.020 0.000 1.012 81 W CA -0.552 56.878 57.345 0.141 0.000 1.262 81 W CB 1.295 30.958 29.460 0.339 0.000 1.331 81 W HN 0.795 nan 8.180 nan 0.000 0.433 82 A N 4.665 127.288 122.820 -0.329 0.000 2.353 82 A HA 0.450 4.769 4.320 -0.000 0.000 0.299 82 A C -1.841 175.278 177.584 -0.775 0.000 1.089 82 A CA -0.449 51.253 52.037 -0.559 0.000 0.736 82 A CB 1.735 20.608 19.000 -0.212 0.000 1.195 82 A HN 0.548 nan 8.150 nan 0.000 0.447 83 D N 1.854 121.603 120.400 -1.085 0.000 2.492 83 D HA 0.581 5.221 4.640 -0.000 0.000 0.248 83 D C 0.568 176.603 176.300 -0.442 0.000 1.101 83 D CA 0.407 53.845 54.000 -0.938 0.000 0.840 83 D CB 1.584 41.564 40.800 -1.368 0.000 1.209 83 D HN 0.670 nan 8.370 nan 0.000 0.524 84 G N 1.004 109.678 108.800 -0.210 0.000 2.537 84 G HA2 0.461 4.421 3.960 -0.000 0.000 0.297 84 G HA3 0.461 4.421 3.960 -0.000 0.000 0.297 84 G C -0.589 174.306 174.900 -0.009 0.000 1.310 84 G CA -0.642 44.394 45.100 -0.108 0.000 1.027 84 G HN 0.394 nan 8.290 nan 0.000 0.505 85 S N -0.230 115.490 115.700 0.034 0.000 2.060 85 S HA 0.426 4.895 4.470 -0.000 0.000 0.156 85 S C 1.051 175.737 174.600 0.144 0.000 1.690 85 S CA 0.068 58.333 58.200 0.109 0.000 1.238 85 S CB 1.062 64.347 63.200 0.142 0.000 1.150 85 S HN 0.891 nan 8.310 nan 0.000 0.437 86 A N 0.920 123.802 122.820 0.103 0.000 2.067 86 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 86 A C 0.248 177.723 177.584 -0.182 0.000 1.158 86 A CA 0.960 52.987 52.037 -0.015 0.000 0.661 86 A CB -0.454 18.366 19.000 -0.301 0.000 0.801 86 A HN 0.701 nan 8.150 nan 0.000 0.452 87 Y N -0.319 120.009 120.300 0.047 0.000 2.802 87 Y HA 0.323 4.872 4.550 -0.000 0.000 0.330 87 Y C 1.182 177.130 175.900 0.080 0.000 1.193 87 Y CA -0.583 57.550 58.100 0.054 0.000 1.427 87 Y CB 0.392 38.887 38.460 0.058 0.000 1.357 87 Y HN -0.047 nan 8.280 nan 0.000 0.501 88 V N 1.295 121.267 119.914 0.096 0.000 2.720 88 V HA -0.313 3.807 4.120 -0.000 0.000 0.256 88 V C 2.156 178.219 176.094 -0.053 0.000 1.082 88 V CA 1.965 64.231 62.300 -0.057 0.000 1.101 88 V CB -0.488 31.114 31.823 -0.368 0.000 0.693 88 V HN 0.748 nan 8.190 nan 0.000 0.479 89 N N 0.951 119.739 118.700 0.147 0.000 2.060 89 N HA -0.296 4.443 4.740 -0.000 0.000 0.195 89 N C 1.838 177.426 175.510 0.130 0.000 1.028 89 N CA 2.342 55.505 53.050 0.188 0.000 0.861 89 N CB -0.383 38.247 38.487 0.237 0.000 1.029 89 N HN 0.709 nan 8.380 nan 0.000 0.428 90 H N -0.805 118.323 119.070 0.096 0.000 2.352 90 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 90 H C 1.948 177.292 175.328 0.028 0.000 1.097 90 H CA 2.409 58.501 56.048 0.073 0.000 1.311 90 H CB -0.167 29.653 29.762 0.096 0.000 1.377 90 H HN 0.219 nan 8.280 nan 0.000 0.504 91 V N -1.520 118.446 119.914 0.087 0.000 2.649 91 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 91 V C 2.072 178.072 176.094 -0.156 0.000 1.054 91 V CA 1.834 64.124 62.300 -0.017 0.000 1.073 91 V CB -0.432 31.416 31.823 0.042 0.000 0.699 91 V HN 0.520 nan 8.190 nan 0.000 0.463 92 E N 0.001 120.105 120.200 -0.159 0.000 2.153 92 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 92 E C 2.152 178.691 176.600 -0.101 0.000 0.988 92 E CA 1.317 57.627 56.400 -0.151 0.000 0.811 92 E CB -0.032 29.639 29.700 -0.049 0.000 0.746 92 E HN 0.551 nan 8.360 nan 0.000 0.466 93 L N 0.708 121.868 121.223 -0.105 0.000 2.005 93 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 93 L C 2.889 179.678 176.870 -0.135 0.000 1.072 93 L CA 1.639 56.410 54.840 -0.115 0.000 0.744 93 L CB -1.468 40.500 42.059 -0.152 0.000 0.895 93 L HN 0.286 nan 8.230 nan 0.000 0.433 94 V N -1.972 117.835 119.914 -0.179 0.000 2.490 94 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 94 V C 2.669 178.704 176.094 -0.098 0.000 1.061 94 V CA 1.112 63.334 62.300 -0.129 0.000 1.064 94 V CB -0.592 31.165 31.823 -0.110 0.000 0.670 94 V HN 0.322 nan 8.190 nan 0.000 0.461 95 R N 0.902 121.327 120.500 -0.125 0.000 2.092 95 R HA -0.002 4.337 4.340 -0.000 0.000 0.231 95 R C 2.295 178.542 176.300 -0.088 0.000 1.119 95 R CA 1.694 57.718 56.100 -0.127 0.000 0.970 95 R CB -0.682 29.496 30.300 -0.203 0.000 0.864 95 R HN 0.549 nan 8.270 nan 0.000 0.440 96 K N 0.191 120.544 120.400 -0.078 0.000 2.217 96 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 96 K C 1.949 178.523 176.600 -0.044 0.000 1.051 96 K CA 0.961 57.218 56.287 -0.051 0.000 0.952 96 K CB 0.039 32.516 32.500 -0.038 0.000 0.736 96 K HN 0.117 nan 8.250 nan 0.000 0.453 97 A N 1.270 124.058 122.820 -0.052 0.000 1.897 97 A HA -0.110 4.209 4.320 -0.000 0.000 0.215 97 A C 1.647 179.212 177.584 -0.031 0.000 1.181 97 A CA 1.040 53.052 52.037 -0.041 0.000 0.620 97 A CB -0.227 18.745 19.000 -0.046 0.000 0.821 97 A HN 0.176 nan 8.150 nan 0.000 0.443 98 R N -0.436 120.044 120.500 -0.034 0.000 2.328 98 R HA 0.036 4.376 4.340 -0.000 0.000 0.206 98 R C -0.043 176.242 176.300 -0.025 0.000 0.990 98 R CA 0.454 56.539 56.100 -0.026 0.000 1.085 98 R CB -0.744 29.540 30.300 -0.028 0.000 0.998 98 R HN 0.658 nan 8.270 nan 0.000 0.484 99 N N 0.197 118.880 118.700 -0.027 0.000 2.701 99 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 99 N C -0.784 174.711 175.510 -0.024 0.000 1.046 99 N CA 0.456 53.492 53.050 -0.023 0.000 0.733 99 N CB -0.249 38.228 38.487 -0.016 0.000 0.973 99 N HN 0.432 nan 8.380 nan 0.000 0.541 100 A N -0.268 122.531 122.820 -0.035 0.000 2.282 100 A HA 0.676 4.996 4.320 -0.000 0.000 0.319 100 A C 0.325 177.880 177.584 -0.048 0.000 1.121 100 A CA -0.374 51.640 52.037 -0.038 0.000 0.836 100 A CB 1.016 19.988 19.000 -0.045 0.000 1.146 100 A HN 0.300 nan 8.150 nan 0.000 0.494 104 A N 0.224 123.206 122.820 0.271 0.000 2.121 104 A HA 0.008 4.327 4.320 -0.000 0.000 0.218 104 A C 1.809 179.597 177.584 0.341 0.000 1.154 104 A CA 1.842 54.100 52.037 0.367 0.000 0.679 104 A CB -0.883 18.283 19.000 0.276 0.000 0.795 104 A HN 0.678 nan 8.150 nan 0.000 0.458 105 S N -0.743 115.103 115.700 0.244 0.000 2.419 105 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 105 S C 1.515 176.158 174.600 0.072 0.000 1.019 105 S CA 1.308 59.580 58.200 0.120 0.000 0.982 105 S CB -0.827 62.377 63.200 0.006 0.000 0.789 105 S HN 0.404 nan 8.310 nan 0.000 0.490 106 F N 0.606 120.538 119.950 -0.029 0.000 2.293 106 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 106 F C 1.724 177.456 175.800 -0.114 0.000 1.086 106 F CA 0.444 58.359 58.000 -0.142 0.000 1.375 106 F CB -0.640 38.161 39.000 -0.331 0.000 1.045 106 F HN 0.242 nan 8.300 nan 0.000 0.516 107 W N -0.404 121.050 121.300 0.257 0.000 2.937 107 W HA 0.011 4.670 4.660 -0.000 0.000 0.245 107 W C 1.927 178.523 176.519 0.128 0.000 1.306 107 W CA 1.041 58.452 57.345 0.111 0.000 1.470 107 W CB -0.434 29.051 29.460 0.042 0.000 1.132 107 W HN -0.011 nan 8.180 nan 0.000 0.675 108 T N -5.569 109.232 114.554 0.412 0.000 2.969 108 T HA 0.085 4.435 4.350 -0.000 0.000 0.258 108 T C -0.264 174.614 174.700 0.297 0.000 0.962 108 T CA -0.132 62.190 62.100 0.370 0.000 0.903 108 T CB 0.177 69.175 68.868 0.217 0.000 1.177 108 T HN -0.166 nan 8.240 nan 0.000 0.511 109 D N 3.003 123.481 120.400 0.131 0.000 2.454 109 D HA 0.488 5.128 4.640 -0.000 0.000 0.247 109 D C -2.940 173.072 176.300 -0.479 0.000 1.129 109 D CA -2.104 51.793 54.000 -0.172 0.000 0.877 109 D CB 1.736 42.440 40.800 -0.160 0.000 1.082 109 D HN 0.054 nan 8.370 nan 0.000 0.537 110 P HA 0.123 nan 4.420 nan 0.000 0.267 110 P C -0.420 176.390 177.300 -0.817 0.000 1.200 110 P CA -0.118 62.212 63.100 -1.282 0.000 0.772 110 P CB 0.653 31.414 31.700 -1.565 0.000 0.855 111 L N 3.380 124.343 121.223 -0.433 0.000 2.357 111 L HA 0.574 4.913 4.340 -0.000 0.000 0.273 111 L C 0.463 177.220 176.870 -0.188 0.000 1.080 111 L CA -0.396 54.315 54.840 -0.216 0.000 0.803 111 L CB 0.641 42.704 42.059 0.006 0.000 1.174 111 L HN 0.360 nan 8.230 nan 0.000 0.443 112 I N 2.242 122.774 120.570 -0.063 0.000 2.775 112 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 112 I C -1.660 174.514 176.117 0.095 0.000 1.287 112 I CA -0.558 60.724 61.300 -0.031 0.000 1.029 112 I CB 2.391 40.370 38.000 -0.035 0.000 1.282 112 I HN 0.603 nan 8.210 nan 0.000 0.426 113 Y N 4.140 124.413 120.300 -0.046 0.000 2.545 113 Y HA 0.679 5.228 4.550 -0.000 0.000 0.348 113 Y C -1.085 174.763 175.900 -0.087 0.000 1.002 113 Y CA -1.134 56.971 58.100 0.008 0.000 1.039 113 Y CB 1.198 39.772 38.460 0.188 0.000 1.271 113 Y HN 0.546 nan 8.280 nan 0.000 0.467 114 Q N 2.162 122.002 119.800 0.067 0.000 2.294 114 Q HA 0.598 4.938 4.340 -0.000 0.000 0.257 114 Q C -0.270 175.780 176.000 0.084 0.000 0.955 114 Q CA 0.140 55.925 55.803 -0.029 0.000 0.936 114 Q CB 1.115 29.899 28.738 0.078 0.000 1.188 114 Q HN 1.028 nan 8.270 nan 0.000 0.420 115 G N 1.662 110.375 108.800 -0.144 0.000 2.597 115 G HA2 0.611 4.571 3.960 -0.000 0.000 0.317 115 G HA3 0.611 4.571 3.960 -0.000 0.000 0.317 115 G C -0.583 174.509 174.900 0.320 0.000 1.230 115 G CA -0.682 44.507 45.100 0.149 0.000 0.996 115 G HN 0.740 nan 8.290 nan 0.000 0.490 116 G N -0.883 108.098 108.800 0.302 0.000 2.378 116 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 116 G HA3 0.398 4.358 3.960 -0.000 0.000 0.255 116 G C 0.839 175.789 174.900 0.083 0.000 1.270 116 G CA 0.568 45.731 45.100 0.104 0.000 0.876 116 G HN 1.188 nan 8.290 nan 0.000 0.521 117 S N 0.068 115.711 115.700 -0.094 0.000 2.701 117 S HA 0.067 4.537 4.470 -0.000 0.000 0.242 117 S C 0.931 175.115 174.600 -0.693 0.000 1.025 117 S CA 0.365 58.340 58.200 -0.375 0.000 1.016 117 S CB 0.523 63.793 63.200 0.116 0.000 0.977 117 S HN 0.641 nan 8.310 nan 0.000 0.546 118 D N 0.802 120.912 120.400 -0.482 0.000 2.379 118 D HA 0.143 4.783 4.640 -0.000 0.000 0.208 118 D C 0.164 176.266 176.300 -0.330 0.000 1.065 118 D CA -0.042 53.756 54.000 -0.335 0.000 0.848 118 D CB 0.142 40.847 40.800 -0.159 0.000 0.949 118 D HN 0.279 nan 8.370 nan 0.000 0.509 119 S N 0.184 115.618 115.700 -0.443 0.000 2.694 119 S HA 0.229 4.699 4.470 -0.000 0.000 0.232 119 S C -0.586 173.908 174.600 -0.176 0.000 1.017 119 S CA -0.692 57.364 58.200 -0.240 0.000 1.139 119 S CB -0.280 62.833 63.200 -0.146 0.000 1.247 119 S HN 0.021 nan 8.310 nan 0.000 0.452 120 F N 1.748 121.680 119.950 -0.030 0.000 2.506 120 F HA 0.286 4.813 4.527 -0.000 0.000 0.351 120 F C 0.790 176.574 175.800 -0.028 0.000 1.136 120 F CA -0.686 57.296 58.000 -0.030 0.000 1.298 120 F CB 0.256 39.281 39.000 0.042 0.000 1.145 120 F HN 0.141 nan 8.300 nan 0.000 0.593 121 L N 1.853 123.178 121.223 0.170 0.000 2.395 121 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 121 L C 0.966 177.877 176.870 0.068 0.000 1.133 121 L CA -0.675 54.210 54.840 0.075 0.000 0.812 121 L CB 0.400 42.474 42.059 0.024 0.000 1.125 121 L HN 0.739 nan 8.230 nan 0.000 0.452 122 G N 1.394 110.223 108.800 0.049 0.000 2.544 122 G HA2 0.188 4.148 3.960 -0.000 0.000 0.242 122 G HA3 0.188 4.148 3.960 -0.000 0.000 0.242 122 G C -1.867 173.033 174.900 -0.000 0.000 1.247 122 G CA -0.896 44.225 45.100 0.035 0.000 0.840 122 G HN 0.478 nan 8.290 nan 0.000 0.578 123 P HA -0.129 nan 4.420 nan 0.000 0.217 123 P C 1.615 178.873 177.300 -0.069 0.000 1.151 123 P CA 1.016 64.091 63.100 -0.042 0.000 0.849 123 P CB 0.269 31.950 31.700 -0.032 0.000 0.787 124 R N -1.408 119.041 120.500 -0.084 0.000 2.362 124 R HA 0.174 4.514 4.340 -0.000 0.000 0.227 124 R C -0.125 176.164 176.300 -0.018 0.000 0.905 124 R CA -0.148 55.887 56.100 -0.109 0.000 1.067 124 R CB -0.788 29.349 30.300 -0.272 0.000 1.078 124 R HN 0.246 nan 8.270 nan 0.000 0.516 125 D N 2.900 123.298 120.400 -0.004 0.000 2.424 125 D HA 0.088 4.727 4.640 -0.000 0.000 0.244 125 D C -2.088 174.224 176.300 0.021 0.000 1.134 125 D CA -1.429 52.583 54.000 0.020 0.000 0.881 125 D CB 0.870 41.684 40.800 0.022 0.000 1.191 125 D HN -0.002 nan 8.370 nan 0.000 0.445 126 P HA 0.148 nan 4.420 nan 0.000 0.275 126 P C -0.061 177.265 177.300 0.043 0.000 1.228 126 P CA -0.227 62.898 63.100 0.040 0.000 0.786 126 P CB 0.799 32.527 31.700 0.047 0.000 0.927 127 I N 3.297 123.897 120.570 0.050 0.000 2.294 127 I HA 0.135 4.305 4.170 -0.000 0.000 0.295 127 I C 0.777 176.954 176.117 0.099 0.000 1.098 127 I CA -0.133 61.202 61.300 0.058 0.000 1.277 127 I CB -0.207 37.823 38.000 0.049 0.000 1.434 127 I HN 0.119 nan 8.210 nan 0.000 0.498 131 D N 0.664 120.682 120.400 -0.637 0.000 2.736 131 D HA 0.369 5.008 4.640 -0.000 0.000 0.243 131 D C -0.856 175.081 176.300 -0.604 0.000 1.304 131 D CA 0.216 53.771 54.000 -0.741 0.000 0.934 131 D CB 1.504 41.422 40.800 -1.470 0.000 1.382 131 D HN 0.210 nan 8.370 nan 0.000 0.571 132 D N 2.190 122.252 120.400 -0.563 0.000 2.324 132 D HA 0.027 4.667 4.640 -0.000 0.000 0.235 132 D C 1.013 177.097 176.300 -0.360 0.000 1.095 132 D CA -0.170 53.445 54.000 -0.642 0.000 0.871 132 D CB 0.120 40.124 40.800 -1.327 0.000 0.906 132 D HN 0.254 nan 8.370 nan 0.000 0.522 133 A N -0.217 122.407 122.820 -0.326 0.000 2.218 133 A HA 0.039 4.359 4.320 -0.000 0.000 0.209 133 A C 1.086 178.682 177.584 0.019 0.000 1.168 133 A CA -0.306 51.643 52.037 -0.146 0.000 0.804 133 A CB -0.711 18.209 19.000 -0.133 0.000 0.834 133 A HN 0.208 nan 8.150 nan 0.000 0.482 134 W N 0.326 121.581 121.300 -0.076 0.000 3.310 134 W HA 0.300 4.960 4.660 -0.000 0.000 0.259 134 W C 1.333 177.746 176.519 -0.177 0.000 1.324 134 W CA 0.153 57.444 57.345 -0.090 0.000 1.636 134 W CB -1.200 28.224 29.460 -0.059 0.000 1.104 134 W HN 0.562 nan 8.180 nan 0.000 0.722 135 G N 1.744 110.532 108.800 -0.021 0.000 2.351 135 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.297 135 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.297 135 G C 0.059 174.696 174.900 -0.440 0.000 1.054 135 G CA -0.463 44.422 45.100 -0.358 0.000 1.123 135 G HN 0.224 nan 8.290 nan 0.000 0.512 136 I N 0.441 120.935 120.570 -0.126 0.000 2.668 136 I HA 0.255 4.424 4.170 -0.000 0.000 0.285 136 I C 0.605 176.719 176.117 -0.005 0.000 1.168 136 I CA 0.184 61.452 61.300 -0.054 0.000 1.424 136 I CB 0.645 38.647 38.000 0.002 0.000 1.377 136 I HN 0.254 nan 8.210 nan 0.000 0.560 140 G N 3.265 112.058 108.800 -0.012 0.000 2.364 140 G HA2 0.425 4.384 3.960 -0.000 0.000 0.267 140 G HA3 0.425 4.384 3.960 -0.000 0.000 0.267 140 G C -0.227 174.657 174.900 -0.027 0.000 1.233 140 G CA 0.136 45.223 45.100 -0.022 0.000 0.885 140 G HN 0.434 nan 8.290 nan 0.000 0.490 141 E N 0.354 120.546 120.200 -0.012 0.000 2.460 141 E HA 0.671 5.021 4.350 -0.000 0.000 0.277 141 E C -0.573 176.065 176.600 0.062 0.000 1.010 141 E CA -1.109 55.318 56.400 0.045 0.000 0.838 141 E CB 1.927 31.699 29.700 0.121 0.000 1.448 141 E HN 0.642 nan 8.360 nan 0.000 0.462 142 A N 0.334 123.264 122.820 0.183 0.000 2.354 142 A HA 0.902 5.221 4.320 -0.000 0.000 0.321 142 A C -1.185 176.627 177.584 0.380 0.000 1.125 142 A CA -0.239 51.913 52.037 0.191 0.000 0.799 142 A CB 1.511 20.674 19.000 0.272 0.000 1.293 142 A HN 0.561 nan 8.150 nan 0.000 0.452 143 A N 0.127 123.058 122.820 0.186 0.000 2.515 143 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 143 A C -0.481 176.991 177.584 -0.186 0.000 1.059 143 A CA -0.043 52.114 52.037 0.199 0.000 0.698 143 A CB 1.224 20.417 19.000 0.322 0.000 1.289 143 A HN 2.198 nan 8.150 nan 0.000 0.404 144 V N -0.492 119.246 119.914 -0.294 0.000 2.769 144 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 144 V C -0.406 175.573 176.094 -0.190 0.000 1.058 144 V CA -0.789 61.283 62.300 -0.381 0.000 0.952 144 V CB 1.361 32.863 31.823 -0.535 0.000 1.019 144 V HN 0.679 nan 8.190 nan 0.000 0.445 145 I N 4.051 124.483 120.570 -0.231 0.000 2.354 145 I HA 0.585 4.755 4.170 -0.000 0.000 0.292 145 I C -0.043 175.950 176.117 -0.206 0.000 0.989 145 I CA -0.958 60.226 61.300 -0.194 0.000 1.188 145 I CB 1.805 39.662 38.000 -0.238 0.000 1.342 145 I HN 0.736 nan 8.210 nan 0.000 0.457 146 V N 1.766 121.600 119.914 -0.133 0.000 2.732 146 V HA 0.512 4.632 4.120 -0.000 0.000 0.310 146 V C -0.029 175.982 176.094 -0.138 0.000 1.053 146 V CA -0.744 61.480 62.300 -0.127 0.000 0.957 146 V CB 1.870 33.665 31.823 -0.046 0.000 1.018 146 V HN 0.608 nan 8.190 nan 0.000 0.452 147 D N 1.001 121.305 120.400 -0.161 0.000 2.346 147 D HA 0.049 4.688 4.640 -0.000 0.000 0.249 147 D C -0.113 176.162 176.300 -0.041 0.000 1.308 147 D CA -0.035 53.898 54.000 -0.111 0.000 0.987 147 D CB 0.621 41.354 40.800 -0.112 0.000 1.114 147 D HN 0.778 nan 8.370 nan 0.000 0.529 148 D N -0.022 120.371 120.400 -0.013 0.000 2.493 148 D HA 0.047 4.687 4.640 -0.000 0.000 0.240 148 D C -0.390 175.909 176.300 -0.002 0.000 1.142 148 D CA 0.405 54.404 54.000 -0.002 0.000 0.872 148 D CB 0.893 41.697 40.800 0.006 0.000 1.173 148 D HN -0.048 nan 8.370 nan 0.000 0.467 149 V N 4.851 124.765 119.914 0.001 0.000 2.444 149 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 149 V C -1.830 174.264 176.094 0.001 0.000 1.022 149 V CA -1.444 60.858 62.300 0.004 0.000 0.850 149 V CB 1.984 33.812 31.823 0.009 0.000 0.992 149 V HN 0.462 nan 8.190 nan 0.000 0.426 153 A N 1.151 123.967 122.820 -0.008 0.000 2.561 153 A HA 0.542 4.862 4.320 -0.000 0.000 0.234 153 A C 1.185 178.773 177.584 0.008 0.000 1.055 153 A CA 1.181 53.220 52.037 0.003 0.000 0.756 153 A CB 0.013 19.018 19.000 0.009 0.000 0.986 153 A HN 1.269 nan 8.150 nan 0.000 0.505 154 T N 0.407 114.969 114.554 0.013 0.000 2.824 154 T HA 0.466 4.816 4.350 -0.000 0.000 0.277 154 T C 1.234 175.950 174.700 0.027 0.000 0.975 154 T CA -0.416 61.695 62.100 0.018 0.000 0.966 154 T CB 0.458 69.336 68.868 0.017 0.000 1.054 154 T HN 0.382 nan 8.240 nan 0.000 0.533 155 L N 0.189 121.431 121.223 0.031 0.000 2.083 155 L HA -0.079 4.260 4.340 -0.000 0.000 0.209 155 L C 2.447 179.343 176.870 0.043 0.000 1.083 155 L CA 1.418 56.282 54.840 0.041 0.000 0.752 155 L CB -0.567 41.515 42.059 0.039 0.000 0.899 155 L HN 0.679 nan 8.230 nan 0.000 0.433 156 D N -0.065 120.357 120.400 0.036 0.000 2.117 156 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 156 D C 2.129 178.453 176.300 0.040 0.000 0.987 156 D CA 1.174 55.196 54.000 0.037 0.000 0.829 156 D CB -0.048 40.770 40.800 0.030 0.000 0.961 156 D HN 0.412 nan 8.370 nan 0.000 0.460 157 E N 0.533 120.753 120.200 0.034 0.000 2.106 157 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 157 E C 2.071 178.693 176.600 0.038 0.000 0.984 157 E CA 0.826 57.245 56.400 0.031 0.000 0.806 157 E CB 0.013 29.726 29.700 0.023 0.000 0.750 157 E HN 0.180 nan 8.360 nan 0.000 0.458 158 A N 1.867 124.715 122.820 0.047 0.000 1.873 158 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 158 A C 2.083 179.717 177.584 0.083 0.000 1.186 158 A CA 1.583 53.657 52.037 0.062 0.000 0.616 158 A CB -0.344 18.699 19.000 0.070 0.000 0.823 158 A HN 0.068 nan 8.150 nan 0.000 0.442 159 K N -0.224 120.230 120.400 0.090 0.000 2.026 159 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 159 K C 2.042 178.705 176.600 0.105 0.000 1.048 159 K CA 1.277 57.635 56.287 0.119 0.000 0.929 159 K CB -0.345 32.218 32.500 0.104 0.000 0.713 159 K HN 0.334 nan 8.250 nan 0.000 0.439 160 A N 0.553 123.416 122.820 0.072 0.000 2.125 160 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 160 A C 2.048 179.648 177.584 0.027 0.000 1.156 160 A CA 1.583 53.652 52.037 0.054 0.000 0.671 160 A CB -0.467 18.560 19.000 0.044 0.000 0.794 160 A HN 0.479 nan 8.150 nan 0.000 0.459 161 A N -0.702 122.129 122.820 0.018 0.000 2.218 161 A HA 0.379 4.699 4.320 -0.000 0.000 0.209 161 A C 0.756 178.297 177.584 -0.071 0.000 1.168 161 A CA -0.225 51.797 52.037 -0.024 0.000 0.804 161 A CB -0.313 18.680 19.000 -0.011 0.000 0.834 161 A HN 0.424 nan 8.150 nan 0.000 0.482 162 I N 0.703 121.253 120.570 -0.034 0.000 2.517 162 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 162 I C 1.355 177.350 176.117 -0.203 0.000 1.106 162 I CA -0.325 60.919 61.300 -0.093 0.000 1.402 162 I CB 0.740 38.748 38.000 0.013 0.000 1.399 162 I HN 0.207 nan 8.210 nan 0.000 0.535 163 R N 5.627 125.924 120.500 -0.338 0.000 2.164 163 R HA 0.457 4.797 4.340 -0.000 0.000 0.198 163 R C -0.104 175.940 176.300 -0.428 0.000 1.028 163 R CA 0.524 56.319 56.100 -0.508 0.000 1.083 163 R CB 0.297 30.044 30.300 -0.921 0.000 1.026 163 R HN 0.474 nan 8.270 nan 0.000 0.514 164 L N 0.310 121.297 121.223 -0.393 0.000 2.424 164 L HA 0.522 4.862 4.340 -0.000 0.000 0.258 164 L C -0.650 176.024 176.870 -0.327 0.000 0.995 164 L CA -0.947 53.704 54.840 -0.316 0.000 0.821 164 L CB 2.830 44.729 42.059 -0.266 0.000 1.383 164 L HN -0.309 nan 8.230 nan 0.000 0.410 168 V N 1.128 120.943 119.914 -0.164 0.000 3.007 168 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 168 V C -1.578 174.339 176.094 -0.296 0.000 1.120 168 V CA -0.324 61.748 62.300 -0.381 0.000 0.980 168 V CB 2.401 33.934 31.823 -0.483 0.000 1.033 168 V HN 0.831 nan 8.190 nan 0.000 0.429 169 N N 3.378 121.841 118.700 -0.395 0.000 2.564 169 N HA 0.308 5.047 4.740 -0.000 0.000 0.248 169 N C -0.975 174.392 175.510 -0.237 0.000 0.986 169 N CA -0.300 52.609 53.050 -0.235 0.000 0.921 169 N CB 1.270 39.647 38.487 -0.183 0.000 1.136 169 N HN 0.745 nan 8.380 nan 0.000 0.509 170 D N 3.457 123.792 120.400 -0.109 0.000 2.508 170 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 170 D C -0.242 176.056 176.300 -0.004 0.000 1.171 170 D CA -0.239 53.766 54.000 0.008 0.000 1.006 170 D CB 0.030 40.931 40.800 0.169 0.000 1.073 170 D HN 0.191 nan 8.370 nan 0.000 0.513 171 V N 2.726 122.620 119.914 -0.034 0.000 2.584 171 V HA 0.058 4.178 4.120 -0.000 0.000 0.303 171 V C 0.677 176.757 176.094 -0.023 0.000 1.035 171 V CA 0.354 62.639 62.300 -0.026 0.000 1.172 171 V CB 0.638 32.448 31.823 -0.022 0.000 0.896 171 V HN 0.454 nan 8.190 nan 0.000 0.486 172 S N 5.328 121.002 115.700 -0.043 0.000 2.542 172 S HA 0.677 5.147 4.470 -0.000 0.000 0.293 172 S C -0.537 174.009 174.600 -0.091 0.000 1.089 172 S CA -0.707 57.444 58.200 -0.082 0.000 0.961 172 S CB 1.693 64.829 63.200 -0.106 0.000 1.062 172 S HN 0.539 nan 8.310 nan 0.000 0.483 173 L N 3.236 124.400 121.223 -0.098 0.000 2.360 173 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 173 L C 1.214 177.987 176.870 -0.163 0.000 1.066 173 L CA -0.533 54.247 54.840 -0.100 0.000 0.929 173 L CB 0.465 42.489 42.059 -0.057 0.000 1.306 173 L HN 0.529 nan 8.230 nan 0.000 0.434 174 R N 1.748 122.063 120.500 -0.307 0.000 2.152 174 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 174 R C 2.134 178.302 176.300 -0.219 0.000 1.117 174 R CA 1.438 57.339 56.100 -0.330 0.000 0.981 174 R CB -0.338 29.538 30.300 -0.707 0.000 0.870 174 R HN 0.742 nan 8.270 nan 0.000 0.451 175 G N -0.391 108.290 108.800 -0.198 0.000 2.432 175 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.219 175 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.219 175 G C 1.133 176.000 174.900 -0.053 0.000 1.135 175 G CA 0.563 45.624 45.100 -0.064 0.000 0.767 175 G HN 0.298 nan 8.290 nan 0.000 0.550 176 L N 0.013 121.174 121.223 -0.102 0.000 2.567 176 L HA 0.318 4.658 4.340 -0.000 0.000 0.225 176 L C 2.427 179.254 176.870 -0.070 0.000 1.119 176 L CA -0.259 54.502 54.840 -0.130 0.000 0.871 176 L CB -0.041 41.863 42.059 -0.257 0.000 1.036 176 L HN 0.164 nan 8.230 nan 0.000 0.459 177 I N 0.948 121.498 120.570 -0.034 0.000 2.113 177 I HA -0.182 3.987 4.170 -0.000 0.000 0.238 177 I C -0.181 175.938 176.117 0.003 0.000 1.070 177 I CA 1.544 62.866 61.300 0.037 0.000 1.332 177 I CB -1.261 36.794 38.000 0.093 0.000 1.044 177 I HN 0.185 nan 8.210 nan 0.000 0.402 178 P HA -0.182 nan 4.420 nan 0.000 0.215 178 P C 1.590 178.867 177.300 -0.038 0.000 1.163 178 P CA 2.015 65.105 63.100 -0.017 0.000 0.894 178 P CB -0.334 31.361 31.700 -0.007 0.000 0.791 179 G N -0.498 108.277 108.800 -0.041 0.000 2.440 179 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 179 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 179 G C 1.641 176.500 174.900 -0.070 0.000 1.154 179 G CA 0.976 46.044 45.100 -0.053 0.000 0.767 179 G HN 0.320 nan 8.290 nan 0.000 0.552 180 E N -0.201 119.956 120.200 -0.072 0.000 2.046 180 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 180 E C 2.575 179.103 176.600 -0.121 0.000 0.982 180 E CA 0.222 56.572 56.400 -0.083 0.000 0.800 180 E CB -0.182 29.487 29.700 -0.051 0.000 0.756 180 E HN 0.397 nan 8.360 nan 0.000 0.449 181 L N 0.463 121.594 121.223 -0.153 0.000 2.187 181 L HA -0.162 4.177 4.340 -0.000 0.000 0.213 181 L C 2.511 179.310 176.870 -0.119 0.000 1.100 181 L CA 0.903 55.622 54.840 -0.201 0.000 0.765 181 L CB -0.430 41.503 42.059 -0.210 0.000 0.904 181 L HN 0.231 nan 8.230 nan 0.000 0.437 182 A N -0.215 122.551 122.820 -0.089 0.000 2.067 182 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 182 A C 2.274 179.808 177.584 -0.083 0.000 1.158 182 A CA 1.158 53.153 52.037 -0.070 0.000 0.661 182 A CB -0.232 18.734 19.000 -0.057 0.000 0.801 182 A HN 0.314 nan 8.150 nan 0.000 0.452 183 K N -1.730 118.605 120.400 -0.109 0.000 2.217 183 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 183 K C 1.376 177.880 176.600 -0.160 0.000 1.051 183 K CA 0.754 56.944 56.287 -0.162 0.000 0.952 183 K CB -0.122 32.261 32.500 -0.197 0.000 0.736 183 K HN 0.676 nan 8.250 nan 0.000 0.453 184 G N 0.427 109.193 108.800 -0.056 0.000 2.213 184 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 184 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 184 G C 0.587 175.661 174.900 0.289 0.000 0.992 184 G CA -0.249 44.894 45.100 0.072 0.000 0.632 184 G HN 0.357 nan 8.290 nan 0.000 0.511 185 F N 2.237 122.128 119.950 -0.098 0.000 2.660 185 F HA 0.404 4.930 4.527 -0.000 0.000 0.297 185 F C 1.819 177.562 175.800 -0.096 0.000 1.132 185 F CA 0.192 58.146 58.000 -0.076 0.000 1.372 185 F CB 0.339 39.307 39.000 -0.052 0.000 1.003 185 F HN 0.682 nan 8.300 nan 0.000 0.524 186 G N 0.900 109.673 108.800 -0.044 0.000 2.553 186 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 186 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 186 G C -0.720 173.985 174.900 -0.324 0.000 1.277 186 G CA -0.840 44.087 45.100 -0.288 0.000 0.910 186 G HN 0.057 nan 8.290 nan 0.000 0.576 187 F N 0.376 120.307 119.950 -0.031 0.000 2.410 187 F HA 0.720 5.247 4.527 -0.000 0.000 0.349 187 F C 0.787 176.634 175.800 0.078 0.000 1.117 187 F CA 0.079 58.029 58.000 -0.084 0.000 1.104 187 F CB 1.505 40.276 39.000 -0.382 0.000 1.122 187 F HN 0.622 nan 8.300 nan 0.000 0.483 188 Y N 0.887 121.267 120.300 0.133 0.000 3.284 188 Y HA 0.042 4.592 4.550 -0.000 0.000 0.165 188 Y C 1.960 177.886 175.900 0.043 0.000 0.881 188 Y CA 0.299 58.458 58.100 0.098 0.000 1.837 188 Y CB 0.044 38.545 38.460 0.068 0.000 1.398 188 Y HN 0.460 nan 8.280 nan 0.000 0.336 189 Q N 0.193 120.144 119.800 0.252 0.000 2.170 189 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 189 Q C 1.886 177.846 176.000 -0.067 0.000 0.976 189 Q CA 1.881 57.718 55.803 0.056 0.000 0.858 189 Q CB -0.167 28.555 28.738 -0.027 0.000 0.907 189 Q HN 0.510 nan 8.270 nan 0.000 0.433 190 S N -0.455 115.235 115.700 -0.016 0.000 2.562 190 S HA 0.061 4.531 4.470 -0.000 0.000 0.221 190 S C 0.575 175.146 174.600 -0.048 0.000 0.975 190 S CA 0.144 58.322 58.200 -0.038 0.000 0.918 190 S CB 0.354 63.578 63.200 0.040 0.000 0.772 190 S HN -0.024 nan 8.310 nan 0.000 0.531 191 K N 2.980 123.355 120.400 -0.042 0.000 2.592 191 K HA 0.457 4.776 4.320 -0.000 0.000 0.212 191 K C -2.913 173.663 176.600 -0.039 0.000 1.013 191 K CA -2.014 54.241 56.287 -0.052 0.000 1.034 191 K CB 1.333 33.806 32.500 -0.046 0.000 1.292 191 K HN 0.271 nan 8.250 nan 0.000 0.521 192 P HA 0.153 nan 4.420 nan 0.000 0.286 192 P C -0.243 177.057 177.300 -0.001 0.000 1.293 192 P CA -0.478 62.598 63.100 -0.039 0.000 0.770 192 P CB 0.486 32.174 31.700 -0.020 0.000 1.206 193 S N -0.238 115.453 115.700 -0.015 0.000 2.563 193 S HA 0.129 4.599 4.470 -0.000 0.000 0.294 193 S C 0.558 175.184 174.600 0.044 0.000 1.279 193 S CA -0.011 58.200 58.200 0.018 0.000 1.069 193 S CB -0.605 62.589 63.200 -0.011 0.000 0.828 193 S HN 0.346 nan 8.310 nan 0.000 0.497 194 S N 1.708 117.466 115.700 0.097 0.000 2.681 194 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 194 S C 0.182 174.633 174.600 -0.249 0.000 1.209 194 S CA -0.750 57.357 58.200 -0.155 0.000 0.988 194 S CB 1.070 64.001 63.200 -0.449 0.000 1.006 194 S HN 0.935 nan 8.310 nan 0.000 0.558 195 A N 0.490 122.993 122.820 -0.528 0.000 2.435 195 A HA 0.825 5.145 4.320 -0.000 0.000 0.304 195 A C -1.352 175.773 177.584 -0.765 0.000 1.064 195 A CA -0.614 51.160 52.037 -0.438 0.000 0.727 195 A CB 0.628 19.506 19.000 -0.202 0.000 1.284 195 A HN 0.558 nan 8.150 nan 0.000 0.415 196 F N 0.464 120.228 119.950 -0.311 0.000 2.613 196 F HA 0.586 5.113 4.527 -0.000 0.000 0.342 196 F C 1.250 176.948 175.800 -0.170 0.000 1.066 196 F CA -0.238 57.580 58.000 -0.303 0.000 1.002 196 F CB 1.726 40.486 39.000 -0.399 0.000 1.319 196 F HN 0.636 nan 8.300 nan 0.000 0.495 197 S N 0.481 116.231 115.700 0.082 0.000 2.579 197 S HA 0.155 4.625 4.470 -0.000 0.000 0.275 197 S C -2.161 172.508 174.600 0.114 0.000 1.345 197 S CA -0.893 57.351 58.200 0.074 0.000 1.031 197 S CB 0.835 64.090 63.200 0.091 0.000 0.892 197 S HN 0.354 nan 8.310 nan 0.000 0.529 198 P HA -0.003 nan 4.420 nan 0.000 0.218 198 P C -0.116 177.330 177.300 0.244 0.000 1.146 198 P CA 0.801 64.008 63.100 0.177 0.000 0.813 198 P CB 0.099 31.909 31.700 0.182 0.000 0.778 199 V N -1.220 118.820 119.914 0.210 0.000 2.789 199 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 199 V C -0.351 175.841 176.094 0.163 0.000 1.073 199 V CA -1.093 61.295 62.300 0.146 0.000 0.921 199 V CB 2.032 33.914 31.823 0.098 0.000 1.009 199 V HN -0.065 nan 8.190 nan 0.000 0.426 200 A N 3.865 126.729 122.820 0.073 0.000 2.340 200 A HA 0.954 5.274 4.320 -0.000 0.000 0.331 200 A C -0.655 176.932 177.584 0.006 0.000 1.140 200 A CA -0.507 51.572 52.037 0.069 0.000 0.801 200 A CB 1.790 20.768 19.000 -0.036 0.000 1.234 200 A HN 1.594 nan 8.150 nan 0.000 0.469 201 V N -0.025 119.882 119.914 -0.011 0.000 2.876 201 V HA 0.854 4.973 4.120 -0.000 0.000 0.312 201 V C 0.045 176.053 176.094 -0.143 0.000 1.085 201 V CA -0.063 62.171 62.300 -0.110 0.000 0.945 201 V CB 1.252 32.929 31.823 -0.244 0.000 1.017 201 V HN 1.308 nan 8.190 nan 0.000 0.428 202 T N 1.529 116.009 114.554 -0.123 0.000 2.898 202 T HA 0.405 4.754 4.350 -0.000 0.000 0.301 202 T C -1.691 172.866 174.700 -0.238 0.000 1.049 202 T CA -0.863 61.150 62.100 -0.145 0.000 1.095 202 T CB 0.941 69.791 68.868 -0.030 0.000 0.976 202 T HN 0.614 nan 8.240 nan 0.000 0.539 203 P HA -0.093 nan 4.420 nan 0.000 0.216 203 P C 1.458 178.652 177.300 -0.177 0.000 1.153 203 P CA 1.063 63.855 63.100 -0.514 0.000 0.858 203 P CB 0.060 31.438 31.700 -0.537 0.000 0.789 204 E N -0.715 119.442 120.200 -0.072 0.000 2.147 204 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 204 E C 1.966 178.554 176.600 -0.020 0.000 1.005 204 E CA 1.219 57.616 56.400 -0.005 0.000 0.810 204 E CB -0.248 29.454 29.700 0.004 0.000 0.736 204 E HN 0.180 nan 8.360 nan 0.000 0.460 205 E N 0.459 120.619 120.200 -0.067 0.000 2.150 205 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 205 E C 1.684 178.245 176.600 -0.066 0.000 0.985 205 E CA 0.904 57.256 56.400 -0.080 0.000 0.814 205 E CB -0.112 29.512 29.700 -0.127 0.000 0.752 205 E HN 0.277 nan 8.360 nan 0.000 0.466 206 L N -0.530 120.660 121.223 -0.055 0.000 2.465 206 L HA 0.145 4.485 4.340 -0.000 0.000 0.224 206 L C 1.635 178.568 176.870 0.104 0.000 1.145 206 L CA 0.228 55.081 54.840 0.022 0.000 0.834 206 L CB -0.914 41.195 42.059 0.083 0.000 0.944 206 L HN 0.366 nan 8.230 nan 0.000 0.451 207 G N 0.467 109.323 108.800 0.095 0.000 2.611 207 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.301 207 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.301 207 G C 0.826 175.816 174.900 0.149 0.000 1.233 207 G CA 0.406 45.567 45.100 0.102 0.000 0.993 207 G HN 0.243 nan 8.290 nan 0.000 0.553 208 E N 0.879 121.148 120.200 0.115 0.000 2.338 208 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 208 E C 2.831 179.517 176.600 0.144 0.000 1.007 208 E CA 1.368 57.831 56.400 0.106 0.000 0.849 208 E CB -0.507 29.232 29.700 0.066 0.000 0.774 208 E HN 0.773 nan 8.360 nan 0.000 0.506 209 A N 0.328 123.264 122.820 0.194 0.000 2.066 209 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 209 A C 0.986 178.811 177.584 0.403 0.000 1.157 209 A CA 0.187 52.383 52.037 0.265 0.000 0.670 209 A CB -0.306 18.840 19.000 0.243 0.000 0.804 209 A HN 0.321 nan 8.150 nan 0.000 0.453 210 W N 1.832 123.231 121.300 0.166 0.000 2.376 210 W HA 0.402 5.061 4.660 -0.000 0.000 0.312 210 W C -1.066 175.555 176.519 0.169 0.000 1.060 210 W CA -0.392 57.061 57.345 0.180 0.000 1.221 210 W CB 1.236 30.769 29.460 0.122 0.000 1.281 210 W HN 0.394 nan 8.180 nan 0.000 0.456 211 D N 3.096 123.352 120.400 -0.240 0.000 2.491 211 D HA 0.243 4.883 4.640 -0.000 0.000 0.228 211 D C 1.357 177.442 176.300 -0.357 0.000 1.183 211 D CA 0.194 54.083 54.000 -0.185 0.000 0.827 211 D CB 0.164 40.937 40.800 -0.046 0.000 0.989 211 D HN 0.707 nan 8.370 nan 0.000 0.494 212 G N -0.720 107.645 108.800 -0.725 0.000 2.317 212 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 212 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 212 G C 1.053 175.615 174.900 -0.563 0.000 1.042 212 G CA 0.096 44.962 45.100 -0.389 0.000 0.623 212 G HN 0.954 nan 8.290 nan 0.000 0.509 213 G N -0.477 107.816 108.800 -0.845 0.000 3.102 213 G HA2 0.491 4.451 3.960 -0.000 0.000 0.204 213 G HA3 0.491 4.451 3.960 -0.000 0.000 0.204 213 G C 0.229 174.815 174.900 -0.523 0.000 1.155 213 G CA 0.721 45.509 45.100 -0.520 0.000 0.931 213 G HN 0.511 nan 8.290 nan 0.000 0.691 214 K N 0.223 120.192 120.400 -0.718 0.000 2.426 214 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 214 K C -1.822 174.656 176.600 -0.203 0.000 0.941 214 K CA -0.926 55.155 56.287 -0.344 0.000 0.808 214 K CB 2.803 35.073 32.500 -0.383 0.000 1.265 214 K HN -0.051 nan 8.250 nan 0.000 0.432 215 L N 3.533 124.841 121.223 0.141 0.000 2.264 215 L HA 0.234 4.574 4.340 -0.000 0.000 0.289 215 L C -0.310 176.590 176.870 0.051 0.000 1.044 215 L CA 0.007 55.035 54.840 0.312 0.000 0.807 215 L CB 0.215 42.562 42.059 0.480 0.000 1.192 215 L HN 0.639 nan 8.230 nan 0.000 0.425 216 H N 6.950 126.146 119.070 0.209 0.000 2.540 216 H HA 0.357 4.913 4.556 -0.000 0.000 0.264 216 H C -0.682 174.735 175.328 0.148 0.000 1.427 216 H CA -0.043 56.094 56.048 0.147 0.000 1.103 216 H CB 0.427 30.247 29.762 0.097 0.000 1.572 216 H HN 0.400 nan 8.280 nan 0.000 0.511 217 L N 0.801 122.161 121.223 0.228 0.000 2.350 217 L HA 0.395 4.734 4.340 -0.000 0.000 0.260 217 L C -2.417 174.551 176.870 0.163 0.000 1.015 217 L CA -2.352 52.610 54.840 0.203 0.000 0.821 217 L CB 2.668 44.867 42.059 0.233 0.000 1.370 217 L HN 0.043 nan 8.230 nan 0.000 0.416 218 P HA 0.041 nan 4.420 nan 0.000 0.264 218 P C -0.919 176.452 177.300 0.119 0.000 1.193 218 P CA -0.130 62.997 63.100 0.044 0.000 0.763 218 P CB 0.464 32.126 31.700 -0.064 0.000 0.810 219 L N 5.325 126.580 121.223 0.053 0.000 2.261 219 L HA 0.223 4.562 4.340 -0.000 0.000 0.289 219 L C -0.054 176.856 176.870 0.067 0.000 1.059 219 L CA -0.071 54.836 54.840 0.110 0.000 0.816 219 L CB -0.374 41.713 42.059 0.047 0.000 1.191 219 L HN 0.404 nan 8.230 nan 0.000 0.431 220 H N 5.246 124.346 119.070 0.050 0.000 2.864 220 H HA 0.292 4.848 4.556 -0.000 0.000 0.281 220 H C -0.763 174.598 175.328 0.055 0.000 1.093 220 H CA -0.528 55.550 56.048 0.050 0.000 1.453 220 H CB 0.845 30.639 29.762 0.053 0.000 1.462 220 H HN 0.364 nan 8.280 nan 0.000 0.480 221 V N 4.829 124.829 119.914 0.143 0.000 2.384 221 V HA 0.100 4.220 4.120 -0.000 0.000 0.287 221 V C -0.061 176.140 176.094 0.177 0.000 1.020 221 V CA -0.781 61.608 62.300 0.149 0.000 0.850 221 V CB 1.757 33.688 31.823 0.180 0.000 0.987 221 V HN 0.715 nan 8.190 nan 0.000 0.436 222 D N 3.435 123.912 120.400 0.128 0.000 2.248 222 D HA 0.671 5.311 4.640 -0.000 0.000 0.246 222 D C -0.848 175.484 176.300 0.054 0.000 1.027 222 D CA -0.271 53.800 54.000 0.118 0.000 0.853 222 D CB 2.283 43.137 40.800 0.090 0.000 1.243 222 D HN 0.397 nan 8.370 nan 0.000 0.462 223 L N 2.544 123.800 121.223 0.057 0.000 2.349 223 L HA 0.413 4.753 4.340 -0.000 0.000 0.278 223 L C -0.537 176.339 176.870 0.010 0.000 0.996 223 L CA -0.462 54.351 54.840 -0.045 0.000 0.825 223 L CB 0.966 42.901 42.059 -0.206 0.000 1.243 223 L HN 0.313 nan 8.230 nan 0.000 0.412 224 N N 4.499 123.198 118.700 -0.002 0.000 2.707 224 N HA -0.229 4.511 4.740 -0.000 0.000 0.253 224 N C 1.034 176.564 175.510 0.033 0.000 0.998 224 N CA 1.378 54.437 53.050 0.016 0.000 0.751 224 N CB -1.052 37.443 38.487 0.013 0.000 0.920 224 N HN 1.274 nan 8.380 nan 0.000 0.539 225 G N -1.268 107.555 108.800 0.038 0.000 2.205 225 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 225 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 225 G C -0.152 174.782 174.900 0.056 0.000 0.980 225 G CA 0.672 45.798 45.100 0.044 0.000 0.632 225 G HN 0.563 nan 8.290 nan 0.000 0.533 226 E N 1.111 121.353 120.200 0.070 0.000 2.191 226 E HA 0.441 4.791 4.350 -0.000 0.000 0.274 226 E C -2.631 174.041 176.600 0.119 0.000 0.948 226 E CA -2.285 54.166 56.400 0.085 0.000 0.802 226 E CB 1.796 31.549 29.700 0.088 0.000 1.137 226 E HN 0.054 nan 8.360 nan 0.000 0.397 227 P HA -0.075 nan 4.420 nan 0.000 0.264 227 P C -0.790 176.604 177.300 0.157 0.000 1.193 227 P CA 0.556 63.720 63.100 0.108 0.000 0.763 227 P CB 0.273 32.004 31.700 0.051 0.000 0.810 228 F N 2.737 122.693 119.950 0.009 0.000 2.640 228 F HA 0.446 4.973 4.527 -0.000 0.000 0.285 228 F C 0.685 176.474 175.800 -0.017 0.000 1.031 228 F CA 0.512 58.525 58.000 0.022 0.000 1.240 228 F CB 0.576 39.606 39.000 0.050 0.000 1.011 228 F HN 0.349 nan 8.300 nan 0.000 0.656 229 G N 0.434 109.282 108.800 0.081 0.000 2.682 229 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 229 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 229 G C -0.798 174.038 174.900 -0.107 0.000 1.391 229 G CA -0.544 44.523 45.100 -0.055 0.000 0.990 229 G HN -0.052 nan 8.290 nan 0.000 0.501 230 R N 0.707 121.095 120.500 -0.187 0.000 2.582 230 R HA 0.327 4.667 4.340 -0.000 0.000 0.453 230 R C 0.593 176.783 176.300 -0.183 0.000 0.969 230 R CA -0.441 55.508 56.100 -0.253 0.000 1.113 230 R CB 0.769 30.904 30.300 -0.275 0.000 1.507 230 R HN 0.710 nan 8.270 nan 0.000 0.587 231 A N 1.616 124.349 122.820 -0.146 0.000 2.511 231 A HA 0.122 4.441 4.320 -0.000 0.000 0.242 231 A C 0.394 177.938 177.584 -0.067 0.000 1.069 231 A CA -0.057 51.912 52.037 -0.113 0.000 0.763 231 A CB 0.145 19.070 19.000 -0.124 0.000 1.001 231 A HN 0.196 nan 8.150 nan 0.000 0.498 232 N N 2.063 120.750 118.700 -0.022 0.000 2.430 232 N HA 0.246 4.986 4.740 -0.000 0.000 0.265 232 N C 1.003 176.556 175.510 0.071 0.000 1.100 232 N CA 0.563 53.635 53.050 0.037 0.000 0.961 232 N CB 1.314 39.840 38.487 0.064 0.000 1.075 232 N HN 0.632 nan 8.380 nan 0.000 0.478 233 A N 2.814 125.688 122.820 0.091 0.000 2.172 233 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 233 A C 1.520 179.220 177.584 0.193 0.000 1.154 233 A CA 1.304 53.442 52.037 0.167 0.000 0.701 233 A CB -0.177 18.934 19.000 0.184 0.000 0.789 233 A HN 0.684 nan 8.150 nan 0.000 0.465 234 G N -0.988 107.833 108.800 0.034 0.000 3.277 234 G HA2 0.443 4.402 3.960 -0.000 0.000 0.243 234 G HA3 0.443 4.402 3.960 -0.000 0.000 0.243 234 G C 0.179 175.100 174.900 0.035 0.000 1.107 234 G CA -0.158 44.819 45.100 -0.205 0.000 0.771 234 G HN 0.362 nan 8.290 nan 0.000 0.544 235 I N 1.114 121.763 120.570 0.131 0.000 2.433 235 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 235 I C -0.599 175.624 176.117 0.177 0.000 1.001 235 I CA -0.722 60.655 61.300 0.128 0.000 1.119 235 I CB 1.619 39.683 38.000 0.106 0.000 1.289 235 I HN -0.015 nan 8.210 nan 0.000 0.438 239 F N 3.672 123.495 119.950 -0.212 0.000 2.518 239 F HA 0.666 5.192 4.527 -0.000 0.000 0.323 239 F C -0.007 175.624 175.800 -0.282 0.000 1.129 239 F CA -1.428 56.453 58.000 -0.198 0.000 0.920 239 F CB 1.496 40.383 39.000 -0.188 0.000 1.160 239 F HN 0.201 nan 8.300 nan 0.000 0.440 240 D N 0.977 121.347 120.400 -0.049 0.000 2.433 240 D HA 0.158 4.798 4.640 -0.000 0.000 0.255 240 D C 0.893 177.129 176.300 -0.106 0.000 1.226 240 D CA -0.296 53.625 54.000 -0.132 0.000 1.015 240 D CB 0.514 41.268 40.800 -0.076 0.000 1.091 240 D HN 0.292 nan 8.370 nan 0.000 0.527 241 F N -0.411 119.563 119.950 0.040 0.000 2.102 241 F HA 0.037 4.563 4.527 -0.000 0.000 0.298 241 F C -0.678 175.173 175.800 0.085 0.000 1.105 241 F CA 0.887 58.949 58.000 0.103 0.000 1.239 241 F CB -1.694 37.440 39.000 0.224 0.000 0.991 241 F HN 0.333 nan 8.300 nan 0.000 0.474 242 P HA -0.205 nan 4.420 nan 0.000 0.216 242 P C 1.365 178.727 177.300 0.104 0.000 1.153 242 P CA 1.816 65.007 63.100 0.152 0.000 0.858 242 P CB -0.127 31.639 31.700 0.111 0.000 0.789 243 Q N -0.894 118.956 119.800 0.084 0.000 2.084 243 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 243 Q C 2.202 178.214 176.000 0.020 0.000 0.978 243 Q CA 1.189 57.031 55.803 0.064 0.000 0.844 243 Q CB -0.676 28.131 28.738 0.116 0.000 0.898 243 Q HN 0.276 nan 8.270 nan 0.000 0.426 244 L N 0.134 121.361 121.223 0.006 0.000 2.046 244 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 244 L C 2.281 179.184 176.870 0.055 0.000 1.077 244 L CA 0.999 55.823 54.840 -0.026 0.000 0.747 244 L CB -0.434 41.603 42.059 -0.037 0.000 0.896 244 L HN 0.250 nan 8.230 nan 0.000 0.432 245 I N -0.922 119.706 120.570 0.097 0.000 2.226 245 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 245 I C 2.453 178.604 176.117 0.058 0.000 1.100 245 I CA 0.937 62.291 61.300 0.090 0.000 1.374 245 I CB -0.319 37.747 38.000 0.110 0.000 1.057 245 I HN -0.001 nan 8.210 nan 0.000 0.413 246 V N 0.461 120.409 119.914 0.055 0.000 2.332 246 V HA -0.348 3.771 4.120 -0.000 0.000 0.248 246 V C 2.499 178.602 176.094 0.015 0.000 1.055 246 V CA 2.419 64.738 62.300 0.032 0.000 1.038 246 V CB -0.950 30.894 31.823 0.034 0.000 0.651 246 V HN 0.496 nan 8.190 nan 0.000 0.450 247 H N 0.597 119.625 119.070 -0.070 0.000 2.321 247 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 247 H C 2.179 177.458 175.328 -0.081 0.000 1.087 247 H CA 1.955 57.941 56.048 -0.104 0.000 1.319 247 H CB -0.239 29.417 29.762 -0.176 0.000 1.379 247 H HN 0.350 nan 8.280 nan 0.000 0.501 248 A N 0.511 123.352 122.820 0.035 0.000 1.940 248 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 248 A C 2.355 179.905 177.584 -0.056 0.000 1.176 248 A CA 1.659 53.690 52.037 -0.010 0.000 0.631 248 A CB -1.066 17.948 19.000 0.023 0.000 0.814 248 A HN 0.601 nan 8.150 nan 0.000 0.446 249 A N -1.108 121.685 122.820 -0.045 0.000 2.251 249 A HA 0.180 4.500 4.320 -0.000 0.000 0.209 249 A C 1.901 179.444 177.584 -0.067 0.000 1.187 249 A CA 0.689 52.701 52.037 -0.042 0.000 0.823 249 A CB -0.484 18.506 19.000 -0.016 0.000 0.846 249 A HN 0.543 nan 8.150 nan 0.000 0.486 250 R N 0.597 121.027 120.500 -0.116 0.000 2.113 250 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 250 R C 1.338 177.581 176.300 -0.094 0.000 1.142 250 R CA 2.242 58.267 56.100 -0.124 0.000 0.953 250 R CB -0.216 29.960 30.300 -0.207 0.000 0.860 250 R HN 0.535 nan 8.270 nan 0.000 0.438 251 T N -2.409 112.088 114.554 -0.096 0.000 3.231 251 T HA 0.267 4.616 4.350 -0.000 0.000 0.292 251 T C -0.109 174.558 174.700 -0.055 0.000 1.001 251 T CA -0.785 61.271 62.100 -0.073 0.000 0.920 251 T CB 0.018 68.838 68.868 -0.080 0.000 1.140 251 T HN 0.402 nan 8.240 nan 0.000 0.525 252 R N -0.545 119.926 120.500 -0.050 0.000 2.663 252 R HA 0.669 5.009 4.340 -0.000 0.000 0.267 252 R C -3.485 172.799 176.300 -0.026 0.000 1.038 252 R CA -1.833 54.246 56.100 -0.034 0.000 0.886 252 R CB 0.405 30.687 30.300 -0.031 0.000 1.249 252 R HN -0.107 nan 8.270 nan 0.000 0.463 253 P HA 0.229 nan 4.420 nan 0.000 0.276 253 P C -0.798 176.498 177.300 -0.005 0.000 1.252 253 P CA -0.536 62.556 63.100 -0.013 0.000 0.802 253 P CB 0.930 32.622 31.700 -0.014 0.000 1.035 254 L N 1.057 122.281 121.223 0.001 0.000 2.319 254 L HA 0.326 4.666 4.340 -0.000 0.000 0.281 254 L C 0.987 177.864 176.870 0.012 0.000 1.005 254 L CA -0.705 54.143 54.840 0.014 0.000 0.828 254 L CB 1.452 43.523 42.059 0.021 0.000 1.227 254 L HN 0.392 nan 8.230 nan 0.000 0.415 255 S N 2.151 117.860 115.700 0.015 0.000 2.603 255 S HA 0.612 5.082 4.470 -0.000 0.000 0.268 255 S C 0.470 175.087 174.600 0.028 0.000 1.317 255 S CA -0.661 57.541 58.200 0.003 0.000 1.012 255 S CB 1.497 64.673 63.200 -0.039 0.000 0.926 255 S HN 0.696 nan 8.310 nan 0.000 0.539 256 A N 1.024 123.857 122.820 0.020 0.000 2.566 256 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 256 A C 1.497 179.127 177.584 0.077 0.000 1.056 256 A CA 0.234 52.288 52.037 0.027 0.000 0.757 256 A CB -1.518 17.505 19.000 0.038 0.000 0.979 256 A HN 2.432 nan 8.150 nan 0.000 0.508 257 G N 1.932 110.755 108.800 0.038 0.000 2.195 257 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.224 257 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.224 257 G C 0.461 175.403 174.900 0.071 0.000 0.990 257 G CA 0.242 45.381 45.100 0.065 0.000 0.639 257 G HN 1.156 nan 8.290 nan 0.000 0.514 258 T N 1.622 116.221 114.554 0.076 0.000 2.902 258 T HA 0.454 4.804 4.350 -0.000 0.000 0.301 258 T C 0.779 175.522 174.700 0.070 0.000 1.012 258 T CA 0.477 62.636 62.100 0.097 0.000 1.151 258 T CB 0.645 69.561 68.868 0.081 0.000 0.946 258 T HN 0.323 nan 8.240 nan 0.000 0.542 259 I N 4.819 125.472 120.570 0.138 0.000 2.331 259 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 259 I C -0.126 176.164 176.117 0.288 0.000 0.998 259 I CA -0.671 60.731 61.300 0.169 0.000 1.267 259 I CB 1.045 39.150 38.000 0.174 0.000 1.386 259 I HN 0.330 nan 8.210 nan 0.000 0.476 260 I N 5.438 126.153 120.570 0.242 0.000 2.382 260 I HA 0.369 4.538 4.170 -0.000 0.000 0.286 260 I C 0.603 176.968 176.117 0.414 0.000 1.002 260 I CA -0.220 61.229 61.300 0.248 0.000 1.135 260 I CB 1.210 39.351 38.000 0.235 0.000 1.288 260 I HN 0.585 nan 8.210 nan 0.000 0.448 261 G N 3.232 112.210 108.800 0.296 0.000 2.400 261 G HA2 0.369 4.329 3.960 -0.000 0.000 0.301 261 G HA3 0.369 4.329 3.960 -0.000 0.000 0.301 261 G C 0.783 175.824 174.900 0.236 0.000 1.154 261 G CA -0.219 45.120 45.100 0.398 0.000 0.852 261 G HN 0.680 nan 8.290 nan 0.000 0.511 262 S N 0.665 116.538 115.700 0.288 0.000 2.470 262 S HA 0.400 4.870 4.470 -0.000 0.000 0.225 262 S C 1.353 176.026 174.600 0.122 0.000 1.006 262 S CA 0.699 58.928 58.200 0.049 0.000 0.934 262 S CB -0.430 62.844 63.200 0.122 0.000 0.778 262 S HN 2.382 nan 8.310 nan 0.000 0.517 263 G N 0.323 109.207 108.800 0.141 0.000 2.699 263 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.686 263 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.686 263 G C -0.389 174.552 174.900 0.070 0.000 1.301 263 G CA -0.474 44.687 45.100 0.102 0.000 0.816 263 G HN 0.697 nan 8.290 nan 0.000 0.595 264 T N -0.632 113.877 114.554 -0.074 0.000 2.871 264 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 264 T C 1.018 175.535 174.700 -0.304 0.000 0.998 264 T CA 0.689 62.687 62.100 -0.171 0.000 1.162 264 T CB 0.406 69.107 68.868 -0.277 0.000 0.947 264 T HN 2.022 nan 8.240 nan 0.000 0.536 265 V N 5.952 125.616 119.914 -0.418 0.000 2.446 265 V HA 0.525 4.645 4.120 -0.000 0.000 0.276 265 V C 0.090 175.876 176.094 -0.514 0.000 1.030 265 V CA 0.272 62.030 62.300 -0.904 0.000 1.033 265 V CB 0.697 32.165 31.823 -0.591 0.000 0.993 265 V HN 0.972 nan 8.190 nan 0.000 0.477 266 S N 5.600 120.982 115.700 -0.529 0.000 2.538 266 S HA 0.591 5.061 4.470 -0.000 0.000 0.288 266 S C -0.734 173.884 174.600 0.030 0.000 1.108 266 S CA -0.809 57.349 58.200 -0.069 0.000 0.971 266 S CB 1.312 64.595 63.200 0.139 0.000 1.041 266 S HN 0.956 nan 8.310 nan 0.000 0.483 267 N N 2.390 121.116 118.700 0.043 0.000 2.272 267 N HA 0.382 5.121 4.740 -0.000 0.000 0.305 267 N C -1.023 174.530 175.510 0.071 0.000 1.103 267 N CA -0.941 52.147 53.050 0.063 0.000 0.791 267 N CB 1.652 40.144 38.487 0.007 0.000 1.356 267 N HN 0.515 nan 8.380 nan 0.000 0.486 268 K N 0.887 121.336 120.400 0.081 0.000 2.102 268 K HA 0.351 4.671 4.320 -0.000 0.000 0.244 268 K C -0.785 175.833 176.600 0.029 0.000 1.021 268 K CA -0.521 55.806 56.287 0.067 0.000 0.913 268 K CB 0.852 33.395 32.500 0.072 0.000 1.062 268 K HN 0.256 nan 8.250 nan 0.000 0.485 269 L N 1.409 122.645 121.223 0.022 0.000 2.318 269 L HA 0.159 4.498 4.340 -0.000 0.000 0.277 269 L C -0.648 176.224 176.870 0.005 0.000 1.008 269 L CA 0.390 55.231 54.840 0.002 0.000 0.846 269 L CB 0.579 42.633 42.059 -0.008 0.000 1.220 269 L HN 0.703 nan 8.230 nan 0.000 0.423 270 E N 4.272 124.472 120.200 0.000 0.000 2.238 270 E HA -0.287 4.063 4.350 -0.000 0.000 0.219 270 E C 1.099 177.699 176.600 -0.001 0.000 1.275 270 E CA 0.775 57.173 56.400 -0.003 0.000 0.714 270 E CB -1.220 28.477 29.700 -0.006 0.000 1.154 270 E HN 1.254 nan 8.360 nan 0.000 0.363 271 G N -1.816 106.986 108.800 0.004 0.000 2.253 271 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 271 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 271 G C 0.493 175.403 174.900 0.018 0.000 0.998 271 G CA 0.206 45.307 45.100 0.003 0.000 0.621 271 G HN 0.806 nan 8.290 nan 0.000 0.524 272 G N 0.044 108.856 108.800 0.021 0.000 2.552 272 G HA2 0.703 4.663 3.960 -0.000 0.000 0.318 272 G HA3 0.703 4.663 3.960 -0.000 0.000 0.318 272 G C -2.640 172.287 174.900 0.045 0.000 1.240 272 G CA -1.090 44.028 45.100 0.029 0.000 1.002 272 G HN 0.175 nan 8.290 nan 0.000 0.493 273 P HA 0.172 nan 4.420 nan 0.000 0.266 273 P C 0.732 178.089 177.300 0.096 0.000 1.195 273 P CA 0.123 63.271 63.100 0.080 0.000 0.768 273 P CB 0.604 32.342 31.700 0.063 0.000 0.838 274 G N 2.639 111.520 108.800 0.135 0.000 2.664 274 G HA2 0.226 4.186 3.960 -0.000 0.000 0.242 274 G HA3 0.226 4.186 3.960 -0.000 0.000 0.242 274 G C -0.213 174.730 174.900 0.073 0.000 1.225 274 G CA -0.044 45.088 45.100 0.053 0.000 0.849 274 G HN 0.348 nan 8.290 nan 0.000 0.581 275 R N 0.328 120.776 120.500 -0.088 0.000 2.832 275 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 275 R C -2.362 173.786 176.300 -0.253 0.000 0.996 275 R CA -1.850 54.215 56.100 -0.058 0.000 0.977 275 R CB 1.469 31.747 30.300 -0.036 0.000 1.168 275 R HN 0.259 nan 8.270 nan 0.000 0.482 276 P HA -0.074 nan 4.420 nan 0.000 0.267 276 P C 0.423 177.591 177.300 -0.219 0.000 1.201 276 P CA 0.022 62.990 63.100 -0.220 0.000 0.775 276 P CB 0.496 32.160 31.700 -0.061 0.000 0.854 277 V N 1.339 121.109 119.914 -0.239 0.000 2.407 277 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 277 V C 1.951 177.987 176.094 -0.096 0.000 1.055 277 V CA 2.556 64.756 62.300 -0.167 0.000 1.049 277 V CB -1.588 30.146 31.823 -0.147 0.000 0.662 277 V HN 0.687 nan 8.190 nan 0.000 0.455 278 S N 0.049 115.705 115.700 -0.072 0.000 2.723 278 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 278 S C 0.843 175.421 174.600 -0.037 0.000 0.967 278 S CA 0.783 58.960 58.200 -0.039 0.000 0.958 278 S CB -0.473 62.716 63.200 -0.019 0.000 0.778 278 S HN 0.812 nan 8.310 nan 0.000 0.537 279 E N 0.217 120.386 120.200 -0.052 0.000 3.191 279 E HA 0.371 4.721 4.350 -0.000 0.000 0.192 279 E C 0.596 177.166 176.600 -0.049 0.000 0.972 279 E CA -0.176 56.200 56.400 -0.041 0.000 1.266 279 E CB 0.540 30.219 29.700 -0.035 0.000 1.076 279 E HN 0.451 nan 8.360 nan 0.000 0.462 280 G N 0.961 109.728 108.800 -0.055 0.000 2.198 280 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 280 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 280 G C 0.417 175.274 174.900 -0.072 0.000 1.025 280 G CA 0.099 45.166 45.100 -0.054 0.000 0.769 280 G HN 0.479 nan 8.290 nan 0.000 0.507 281 G N -2.202 106.535 108.800 -0.105 0.000 2.705 281 G HA2 0.778 4.738 3.960 -0.000 0.000 0.299 281 G HA3 0.778 4.738 3.960 -0.000 0.000 0.299 281 G C 0.892 175.681 174.900 -0.186 0.000 1.315 281 G CA 0.266 45.283 45.100 -0.138 0.000 1.045 281 G HN 1.218 nan 8.290 nan 0.000 0.517 282 A N -1.456 121.229 122.820 -0.225 0.000 2.238 282 A HA 0.559 4.879 4.320 -0.000 0.000 0.210 282 A C 1.597 178.960 177.584 -0.370 0.000 1.179 282 A CA 1.416 53.310 52.037 -0.238 0.000 0.827 282 A CB -0.945 17.952 19.000 -0.171 0.000 0.856 282 A HN 2.517 nan 8.150 nan 0.000 0.488 283 G N -1.410 107.020 108.800 -0.616 0.000 2.645 283 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.239 283 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.239 283 G C -0.415 173.792 174.900 -1.154 0.000 1.331 283 G CA 0.106 44.625 45.100 -0.969 0.000 0.890 283 G HN 0.841 nan 8.290 nan 0.000 0.572 284 Y N -1.621 118.515 120.300 -0.273 0.000 2.588 284 Y HA 0.658 5.208 4.550 -0.000 0.000 0.343 284 Y C 0.980 176.966 175.900 0.144 0.000 1.065 284 Y CA -0.311 57.742 58.100 -0.079 0.000 1.038 284 Y CB 2.108 40.529 38.460 -0.065 0.000 1.297 284 Y HN 0.434 nan 8.280 nan 0.000 0.467 285 S N 0.308 116.183 115.700 0.292 0.000 2.556 285 S HA 0.216 4.686 4.470 -0.000 0.000 0.216 285 S C -0.288 174.450 174.600 0.231 0.000 0.970 285 S CA -0.021 58.309 58.200 0.217 0.000 0.912 285 S CB -0.601 62.629 63.200 0.049 0.000 0.790 285 S HN 0.658 nan 8.310 nan 0.000 0.504 286 C N -1.272 118.243 119.300 0.358 0.000 3.181 286 C HA 0.554 5.014 4.460 -0.000 0.000 0.362 286 C C 1.095 176.290 174.990 0.341 0.000 1.125 286 C CA -1.230 57.938 59.018 0.250 0.000 1.265 286 C CB -0.314 27.530 27.740 0.175 0.000 1.632 286 C HN 0.307 nan 8.230 nan 0.000 0.525 287 I N 2.073 122.757 120.570 0.189 0.000 2.394 287 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 287 I C 2.751 178.928 176.117 0.100 0.000 1.136 287 I CA 1.875 63.260 61.300 0.142 0.000 1.425 287 I CB -0.491 37.453 38.000 -0.093 0.000 1.079 287 I HN 0.926 nan 8.210 nan 0.000 0.425 288 A N 0.678 123.662 122.820 0.274 0.000 1.986 288 A HA -0.294 4.025 4.320 -0.000 0.000 0.220 288 A C 2.333 179.970 177.584 0.089 0.000 1.171 288 A CA 2.211 54.414 52.037 0.276 0.000 0.640 288 A CB -0.622 18.582 19.000 0.340 0.000 0.811 288 A HN 0.553 nan 8.150 nan 0.000 0.451 289 E N -0.738 119.514 120.200 0.088 0.000 2.072 289 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 289 E C 1.898 178.306 176.600 -0.321 0.000 0.982 289 E CA 1.086 57.439 56.400 -0.079 0.000 0.803 289 E CB -0.199 29.553 29.700 0.088 0.000 0.755 289 E HN 0.435 nan 8.360 nan 0.000 0.453 290 L N 1.503 122.459 121.223 -0.446 0.000 2.042 290 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 290 L C 1.005 177.694 176.870 -0.302 0.000 1.076 290 L CA 1.537 56.016 54.840 -0.602 0.000 0.749 290 L CB -0.459 41.375 42.059 -0.375 0.000 0.893 290 L HN -0.016 nan 8.230 nan 0.000 0.432 294 E N 1.228 121.368 120.200 -0.100 0.000 2.204 294 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 294 E C 1.617 178.186 176.600 -0.052 0.000 0.989 294 E CA 1.873 58.230 56.400 -0.071 0.000 0.824 294 E CB 0.101 29.753 29.700 -0.080 0.000 0.756 294 E HN 0.442 nan 8.360 nan 0.000 0.477 295 T N 1.660 116.182 114.554 -0.054 0.000 2.698 295 T HA -0.099 4.250 4.350 -0.000 0.000 0.260 295 T C 1.971 176.652 174.700 -0.032 0.000 1.044 295 T CA 0.769 62.846 62.100 -0.038 0.000 1.149 295 T CB -0.223 68.624 68.868 -0.034 0.000 0.864 295 T HN 0.197 nan 8.240 nan 0.000 0.419 296 I N 0.797 121.345 120.570 -0.036 0.000 2.208 296 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 296 I C 2.191 178.295 176.117 -0.022 0.000 1.097 296 I CA 1.855 63.138 61.300 -0.028 0.000 1.363 296 I CB -0.066 37.916 38.000 -0.030 0.000 1.051 296 I HN 0.362 nan 8.210 nan 0.000 0.413 297 E N 0.306 120.492 120.200 -0.024 0.000 2.079 297 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 297 E C 1.687 178.277 176.600 -0.017 0.000 0.961 297 E CA 0.604 56.994 56.400 -0.018 0.000 0.823 297 E CB -0.285 29.405 29.700 -0.017 0.000 0.789 297 E HN 0.617 nan 8.360 nan 0.000 0.459 298 G N 0.065 108.852 108.800 -0.021 0.000 2.679 298 G HA2 0.094 4.054 3.960 -0.000 0.000 0.158 298 G HA3 0.094 4.054 3.960 -0.000 0.000 0.158 298 G C 0.879 175.769 174.900 -0.016 0.000 1.702 298 G CA 0.427 45.516 45.100 -0.019 0.000 1.041 298 G HN 0.343 nan 8.290 nan 0.000 0.507 299 G N -1.726 107.064 108.800 -0.016 0.000 2.695 299 G HA2 0.605 4.564 3.960 -0.000 0.000 0.205 299 G HA3 0.605 4.564 3.960 -0.000 0.000 0.205 299 G C 0.086 174.978 174.900 -0.014 0.000 1.068 299 G CA 1.314 46.407 45.100 -0.013 0.000 0.842 299 G HN 1.379 nan 8.290 nan 0.000 0.628 300 A N -0.285 122.524 122.820 -0.018 0.000 2.566 300 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 300 A C -3.081 174.486 177.584 -0.029 0.000 1.071 300 A CA -0.985 51.041 52.037 -0.018 0.000 0.658 300 A CB 0.561 19.555 19.000 -0.010 0.000 1.285 300 A HN -0.048 nan 8.150 nan 0.000 0.427 301 P HA 0.182 nan 4.420 nan 0.000 0.266 301 P C -0.224 177.040 177.300 -0.060 0.000 1.195 301 P CA 0.403 63.467 63.100 -0.060 0.000 0.768 301 P CB 0.772 32.434 31.700 -0.063 0.000 0.838 302 K N 0.190 120.546 120.400 -0.074 0.000 2.329 302 K HA 0.104 4.423 4.320 -0.000 0.000 0.198 302 K C 0.416 176.970 176.600 -0.076 0.000 1.085 302 K CA 0.598 56.849 56.287 -0.059 0.000 0.961 302 K CB 0.219 32.694 32.500 -0.043 0.000 0.971 302 K HN 0.442 nan 8.250 nan 0.000 0.502 303 T N 2.334 116.822 114.554 -0.110 0.000 2.856 303 T HA 0.188 4.537 4.350 -0.000 0.000 0.292 303 T C -0.126 174.434 174.700 -0.233 0.000 0.980 303 T CA -0.325 61.701 62.100 -0.124 0.000 1.091 303 T CB 1.598 70.419 68.868 -0.079 0.000 0.936 303 T HN 0.038 nan 8.240 nan 0.000 0.503 304 Q N 1.276 120.968 119.800 -0.179 0.000 2.368 304 Q HA 0.389 4.728 4.340 -0.000 0.000 0.237 304 Q C -0.404 175.433 176.000 -0.271 0.000 0.987 304 Q CA -0.424 55.267 55.803 -0.187 0.000 0.896 304 Q CB 0.630 29.327 28.738 -0.069 0.000 1.241 304 Q HN 0.518 nan 8.270 nan 0.000 0.485 305 F N 0.240 120.167 119.950 -0.039 0.000 2.352 305 F HA 0.111 4.637 4.527 -0.000 0.000 0.304 305 F C 0.306 176.058 175.800 -0.080 0.000 1.215 305 F CA -0.736 57.231 58.000 -0.054 0.000 1.121 305 F CB 0.242 39.219 39.000 -0.037 0.000 1.329 305 F HN 0.280 nan 8.300 nan 0.000 0.528 306 L N 2.370 123.682 121.223 0.149 0.000 2.525 306 L HA 0.025 4.365 4.340 -0.000 0.000 0.278 306 L C 0.050 176.892 176.870 -0.046 0.000 1.218 306 L CA 0.223 55.077 54.840 0.023 0.000 0.878 306 L CB -0.722 41.347 42.059 0.017 0.000 1.127 306 L HN 0.396 nan 8.230 nan 0.000 0.492 307 K N 2.537 122.887 120.400 -0.082 0.000 2.350 307 K HA 0.465 4.785 4.320 -0.000 0.000 0.241 307 K C -0.612 175.925 176.600 -0.104 0.000 0.994 307 K CA -0.983 55.184 56.287 -0.201 0.000 0.839 307 K CB 1.002 33.416 32.500 -0.142 0.000 1.244 307 K HN 0.047 nan 8.250 nan 0.000 0.443 308 F N 0.834 120.781 119.950 -0.004 0.000 2.623 308 F HA 0.107 4.634 4.527 -0.000 0.000 0.386 308 F C 1.742 177.541 175.800 -0.002 0.000 1.068 308 F CA 1.677 59.674 58.000 -0.005 0.000 1.265 308 F CB -0.778 38.213 39.000 -0.014 0.000 1.026 308 F HN 0.878 nan 8.300 nan 0.000 0.568 309 G N 1.526 110.446 108.800 0.199 0.000 2.284 309 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.230 309 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.230 309 G C 0.093 175.035 174.900 0.069 0.000 1.021 309 G CA -0.128 45.035 45.100 0.106 0.000 0.619 309 G HN 0.561 nan 8.290 nan 0.000 0.510 310 D N 0.424 120.861 120.400 0.061 0.000 2.400 310 D HA 0.482 5.122 4.640 -0.000 0.000 0.238 310 D C 0.424 176.740 176.300 0.027 0.000 1.157 310 D CA 0.447 54.464 54.000 0.028 0.000 0.889 310 D CB 1.643 42.445 40.800 0.004 0.000 1.199 310 D HN 0.327 nan 8.370 nan 0.000 0.436 311 V N 1.761 121.682 119.914 0.011 0.000 2.656 311 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 311 V C -0.019 176.070 176.094 -0.009 0.000 1.051 311 V CA -0.808 61.498 62.300 0.010 0.000 0.893 311 V CB 2.179 34.014 31.823 0.020 0.000 0.999 311 V HN 0.237 nan 8.190 nan 0.000 0.426 312 V N 4.385 124.292 119.914 -0.012 0.000 2.715 312 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 312 V C -0.227 175.861 176.094 -0.009 0.000 1.054 312 V CA -0.806 61.479 62.300 -0.025 0.000 0.928 312 V CB 2.088 33.886 31.823 -0.042 0.000 1.007 312 V HN 0.895 nan 8.190 nan 0.000 0.437 313 R N 3.742 124.244 120.500 0.003 0.000 2.533 313 R HA 0.639 4.979 4.340 -0.000 0.000 0.288 313 R C -2.073 174.247 176.300 0.033 0.000 1.039 313 R CA -0.557 55.552 56.100 0.016 0.000 0.909 313 R CB 1.440 31.758 30.300 0.030 0.000 1.195 313 R HN 0.601 nan 8.270 nan 0.000 0.438 314 I N 4.477 125.060 120.570 0.022 0.000 2.436 314 I HA 0.411 4.580 4.170 -0.000 0.000 0.289 314 I C -0.117 176.029 176.117 0.048 0.000 1.010 314 I CA -0.488 60.834 61.300 0.036 0.000 1.098 314 I CB 1.319 39.316 38.000 -0.006 0.000 1.266 314 I HN 0.849 nan 8.210 nan 0.000 0.434 318 D N 0.410 120.855 120.400 0.075 0.000 2.393 318 D HA 0.043 4.683 4.640 -0.000 0.000 0.246 318 D C 1.055 177.401 176.300 0.077 0.000 1.275 318 D CA -0.370 53.686 54.000 0.093 0.000 0.979 318 D CB 0.561 41.422 40.800 0.102 0.000 1.101 318 D HN 0.631 nan 8.370 nan 0.000 0.505 319 R N -1.184 119.366 120.500 0.084 0.000 2.127 319 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 319 R C 1.282 177.600 176.300 0.030 0.000 1.134 319 R CA 1.813 57.951 56.100 0.064 0.000 0.975 319 R CB -1.144 29.195 30.300 0.066 0.000 0.865 319 R HN 0.595 nan 8.270 nan 0.000 0.447 320 T N -3.831 110.740 114.554 0.029 0.000 3.107 320 T HA 0.336 4.686 4.350 -0.000 0.000 0.249 320 T C 1.272 175.790 174.700 -0.303 0.000 1.096 320 T CA 0.125 62.199 62.100 -0.043 0.000 1.012 320 T CB 0.718 69.645 68.868 0.099 0.000 0.977 320 T HN 0.551 nan 8.240 nan 0.000 0.527 321 G N 1.254 109.910 108.800 -0.239 0.000 2.179 321 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 321 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 321 G C -0.136 174.571 174.900 -0.321 0.000 0.990 321 G CA -0.316 44.617 45.100 -0.277 0.000 0.646 321 G HN 0.707 nan 8.290 nan 0.000 0.517 322 H N 0.639 119.703 119.070 -0.009 0.000 2.502 322 H HA 0.546 5.102 4.556 -0.000 0.000 0.327 322 H C 0.402 175.712 175.328 -0.030 0.000 1.099 322 H CA 0.282 56.318 56.048 -0.019 0.000 1.323 322 H CB 1.621 31.371 29.762 -0.019 0.000 1.450 322 H HN 0.158 nan 8.280 nan 0.000 0.502 323 S N 1.998 117.748 115.700 0.083 0.000 2.516 323 S HA 0.056 4.525 4.470 -0.000 0.000 0.282 323 S C 1.459 176.068 174.600 0.014 0.000 1.286 323 S CA -0.490 57.735 58.200 0.041 0.000 1.066 323 S CB -0.080 63.147 63.200 0.044 0.000 0.884 323 S HN 0.499 nan 8.310 nan 0.000 0.491 324 I N 4.031 124.580 120.570 -0.035 0.000 2.385 324 I HA 0.032 4.202 4.170 -0.000 0.000 0.244 324 I C 0.956 176.848 176.117 -0.376 0.000 1.089 324 I CA 0.992 62.127 61.300 -0.275 0.000 1.410 324 I CB -0.106 37.585 38.000 -0.515 0.000 1.117 324 I HN 0.653 nan 8.210 nan 0.000 0.429 325 F N 0.546 120.514 119.950 0.029 0.000 2.731 325 F HA 0.421 4.947 4.527 -0.000 0.000 0.298 325 F C 1.337 177.168 175.800 0.052 0.000 1.106 325 F CA 0.370 58.387 58.000 0.028 0.000 1.329 325 F CB -0.140 38.876 39.000 0.026 0.000 1.100 325 F HN 0.121 nan 8.300 nan 0.000 0.592 326 G N 0.749 109.668 108.800 0.198 0.000 2.660 326 G HA2 0.181 4.141 3.960 -0.000 0.000 0.247 326 G HA3 0.181 4.141 3.960 -0.000 0.000 0.247 326 G C -0.959 174.012 174.900 0.119 0.000 1.328 326 G CA -0.715 44.474 45.100 0.149 0.000 0.884 326 G HN 0.631 nan 8.290 nan 0.000 0.531 327 A N -0.550 122.304 122.820 0.058 0.000 2.318 327 A HA 0.762 5.082 4.320 -0.000 0.000 0.317 327 A C 0.140 177.716 177.584 -0.013 0.000 1.159 327 A CA -0.523 51.528 52.037 0.023 0.000 0.799 327 A CB 0.761 19.763 19.000 0.003 0.000 1.194 327 A HN 1.114 nan 8.150 nan 0.000 0.479 328 I N 2.068 122.630 120.570 -0.013 0.000 2.379 328 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 328 I C 0.351 176.443 176.117 -0.041 0.000 1.063 328 I CA 0.411 61.686 61.300 -0.042 0.000 1.351 328 I CB 0.724 38.688 38.000 -0.060 0.000 1.410 328 I HN 0.765 nan 8.210 nan 0.000 0.505 329 E N 7.250 127.417 120.200 -0.056 0.000 2.283 329 E HA 0.366 4.716 4.350 -0.000 0.000 0.258 329 E C -1.421 175.162 176.600 -0.029 0.000 0.893 329 E CA -0.595 55.783 56.400 -0.037 0.000 0.798 329 E CB 1.208 30.887 29.700 -0.036 0.000 1.242 329 E HN 0.554 nan 8.360 nan 0.000 0.414 330 Q N 3.041 122.833 119.800 -0.013 0.000 2.347 330 Q HA 0.361 4.701 4.340 -0.000 0.000 0.271 330 Q C -1.131 174.879 176.000 0.017 0.000 1.064 330 Q CA -0.898 54.905 55.803 -0.000 0.000 0.800 330 Q CB 2.992 31.724 28.738 -0.010 0.000 1.304 330 Q HN 0.252 nan 8.270 nan 0.000 0.438 331 K N 1.787 122.207 120.400 0.033 0.000 2.183 331 K HA 0.414 4.734 4.320 -0.000 0.000 0.274 331 K C -0.840 175.800 176.600 0.066 0.000 1.009 331 K CA -0.486 55.828 56.287 0.046 0.000 0.888 331 K CB 1.178 33.707 32.500 0.049 0.000 1.078 331 K HN 0.394 nan 8.250 nan 0.000 0.459 332 V N 3.290 123.256 119.914 0.088 0.000 2.555 332 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 332 V C 0.722 176.957 176.094 0.235 0.000 1.044 332 V CA 0.047 62.435 62.300 0.146 0.000 1.026 332 V CB 0.976 32.876 31.823 0.128 0.000 0.981 332 V HN 0.978 nan 8.190 nan 0.000 0.480 333 G N 3.518 112.467 108.800 0.249 0.000 2.695 333 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 333 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 333 G C -1.349 173.478 174.900 -0.122 0.000 1.410 333 G CA -0.860 44.293 45.100 0.088 0.000 0.844 333 G HN 0.584 nan 8.290 nan 0.000 0.478 334 K N 0.236 120.196 120.400 -0.732 0.000 2.258 334 K HA 0.322 4.642 4.320 -0.000 0.000 0.284 334 K C -1.104 175.372 176.600 -0.208 0.000 1.051 334 K CA -0.597 55.217 56.287 -0.788 0.000 0.923 334 K CB 0.670 32.471 32.500 -1.165 0.000 1.046 334 K HN 0.490 nan 8.250 nan 0.000 0.474 335 Y N 3.871 124.089 120.300 -0.136 0.000 2.335 335 Y HA 0.130 4.680 4.550 -0.000 0.000 0.331 335 Y C -0.556 175.306 175.900 -0.063 0.000 1.094 335 Y CA 0.119 58.186 58.100 -0.055 0.000 1.253 335 Y CB 0.811 39.287 38.460 0.026 0.000 1.203 335 Y HN 0.539 nan 8.280 nan 0.000 0.508 336 E N 5.584 125.390 120.200 -0.658 0.000 2.248 336 E HA 0.316 4.665 4.350 -0.000 0.000 0.267 336 E C -0.919 175.230 176.600 -0.751 0.000 0.877 336 E CA -1.079 54.980 56.400 -0.567 0.000 0.759 336 E CB 1.584 31.105 29.700 -0.300 0.000 1.182 336 E HN 0.601 nan 8.360 nan 0.000 0.418 337 R N 1.081 121.283 120.500 -0.498 0.000 2.267 337 R HA 0.358 4.698 4.340 -0.000 0.000 0.319 337 R C 0.551 176.744 176.300 -0.179 0.000 1.067 337 R CA -0.255 55.667 56.100 -0.296 0.000 0.936 337 R CB 0.548 30.769 30.300 -0.131 0.000 1.006 337 R HN 0.574 nan 8.270 nan 0.000 0.452 338 G N 0.000 108.719 108.800 -0.135 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925