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 3cxv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TATVLLEVPF SARGDRIPDA VAELRTREPI RKVRTITGAE AWLVSSYALC DATA SEQUENCE TQVLEDRRFS MKETAAAGAP RLNALTVPPE VVNNMGNIAD AGLRKAVMKA DATA SEQUENCE ITPKAPGLEQ FLRDTANSLL DNLITEGAPA DLRNDFADPL ATALHCKVLG DATA SEQUENCE IPQEDGPKLF RSLSIAFMSS ADPIPAAKIN WDRDIEYMAG ILENPNITTG DATA SEQUENCE LMGELSRLRK DPAYSHVSDE LFATIGVTFF GGGVISTGSF LTTALISLIQ DATA SEQUENCE RPQLRNLLHE KPELIPAGVE ELLRINLSFA DGLPRLATAD IQVGDVLVRK DATA SEQUENCE GELVLVLLEG ANFDPEHFPN PGSIELDRPN PTSHLAFGRG QHFCPGSALG DATA SEQUENCE RRHAQIGIEA LLKKMPGVDL AVPIDQLVWR TRFQRRIPER LPVLW 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 nan 62.100 nan 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 A N 1.883 124.701 122.820 -0.003 0.000 2.520 3 A HA 0.606 4.906 4.320 -0.033 0.000 0.245 3 A C 0.929 178.511 177.584 -0.004 0.000 1.072 3 A CA 0.937 52.972 52.037 -0.003 0.000 0.761 3 A CB -0.862 18.136 19.000 -0.003 0.000 1.004 3 A HN 1.817 nan 8.150 nan 0.000 0.499 4 T N -0.284 114.267 114.554 -0.004 0.000 2.932 4 T HA 0.646 4.977 4.350 -0.033 0.000 0.289 4 T C 0.168 174.865 174.700 -0.005 0.000 1.039 4 T CA -0.183 61.914 62.100 -0.005 0.000 1.024 4 T CB 0.971 69.835 68.868 -0.006 0.000 1.090 4 T HN 1.565 nan 8.240 nan 0.000 0.496 5 V N 0.544 120.455 119.914 -0.005 0.000 3.133 5 V HA 0.565 4.666 4.120 -0.033 0.000 0.305 5 V C 0.520 176.610 176.094 -0.006 0.000 1.084 5 V CA -1.245 61.051 62.300 -0.006 0.000 1.089 5 V CB 0.257 32.077 31.823 -0.005 0.000 1.073 5 V HN 0.925 nan 8.190 nan 0.000 0.477 6 L N 3.078 124.293 121.223 -0.013 0.000 2.578 6 L HA 0.201 4.522 4.340 -0.033 0.000 0.279 6 L C 0.147 177.018 176.870 0.001 0.000 1.227 6 L CA 0.113 54.944 54.840 -0.016 0.000 0.900 6 L CB -0.071 41.966 42.059 -0.038 0.000 1.144 6 L HN 0.860 nan 8.230 nan 0.000 0.496 7 L N 5.291 126.524 121.223 0.017 0.000 2.640 7 L HA 0.006 4.326 4.340 -0.033 0.000 0.280 7 L C 0.112 177.030 176.870 0.079 0.000 1.229 7 L CA 0.872 55.748 54.840 0.059 0.000 0.919 7 L CB -0.232 41.880 42.059 0.088 0.000 1.168 7 L HN 0.721 nan 8.230 nan 0.000 0.496 8 E N 3.882 124.142 120.200 0.099 0.000 2.266 8 E HA 0.537 4.868 4.350 -0.033 0.000 0.277 8 E C -0.761 175.902 176.600 0.105 0.000 1.018 8 E CA -0.687 55.757 56.400 0.073 0.000 0.840 8 E CB 1.646 31.377 29.700 0.052 0.000 1.082 8 E HN 0.561 nan 8.360 nan 0.000 0.395 9 V N -0.022 119.881 119.914 -0.020 0.000 2.815 9 V HA 0.648 4.748 4.120 -0.033 0.000 0.314 9 V C -2.406 173.625 176.094 -0.106 0.000 1.064 9 V CA -2.419 59.785 62.300 -0.160 0.000 0.952 9 V CB 1.324 32.976 31.823 -0.285 0.000 1.020 9 V HN 0.570 nan 8.190 nan 0.000 0.439 10 P HA 0.380 nan 4.420 nan 0.000 0.276 10 P C 0.335 177.580 177.300 -0.093 0.000 1.252 10 P CA -0.265 62.700 63.100 -0.226 0.000 0.802 10 P CB 1.028 32.648 31.700 -0.134 0.000 1.035 11 F N -0.627 119.306 119.950 -0.027 0.000 2.187 11 F HA 0.003 4.511 4.527 -0.031 0.000 0.295 11 F C 1.600 177.373 175.800 -0.045 0.000 1.091 11 F CA 0.686 58.664 58.000 -0.037 0.000 1.308 11 F CB 0.139 39.110 39.000 -0.048 0.000 1.030 11 F HN 0.309 nan 8.300 nan 0.000 0.487 12 S N -1.080 114.690 115.700 0.118 0.000 2.535 12 S HA 0.597 5.047 4.470 -0.033 0.000 0.272 12 S C -0.025 174.557 174.600 -0.031 0.000 1.149 12 S CA -0.331 57.883 58.200 0.023 0.000 0.888 12 S CB 1.597 64.787 63.200 -0.018 0.000 1.110 12 S HN 0.128 nan 8.310 nan 0.000 0.463 13 A N 3.614 126.420 122.820 -0.023 0.000 2.208 13 A HA 0.291 4.591 4.320 -0.033 0.000 0.209 13 A C 0.956 178.446 177.584 -0.156 0.000 1.161 13 A CA 0.145 52.181 52.037 -0.002 0.000 0.782 13 A CB -0.226 18.837 19.000 0.104 0.000 0.816 13 A HN 0.750 nan 8.150 nan 0.000 0.477 14 R N -0.428 119.841 120.500 -0.384 0.000 2.442 14 R HA 0.263 4.583 4.340 -0.033 0.000 0.291 14 R C 1.008 176.689 176.300 -1.031 0.000 1.069 14 R CA 0.468 55.933 56.100 -1.059 0.000 1.022 14 R CB 0.550 30.403 30.300 -0.745 0.000 0.976 14 R HN 0.252 nan 8.270 nan 0.000 0.443 15 G N 1.625 109.330 108.800 -1.824 0.000 3.277 15 G HA2 -0.093 3.848 3.960 -0.033 0.000 0.243 15 G HA3 -0.093 3.848 3.960 -0.033 0.000 0.243 15 G C 0.452 175.054 174.900 -0.496 0.000 1.107 15 G CA -0.251 44.337 45.100 -0.854 0.000 0.771 15 G HN 0.699 nan 8.290 nan 0.000 0.544 16 D N 0.129 120.195 120.400 -0.556 0.000 2.379 16 D HA 0.051 4.672 4.640 -0.033 0.000 0.208 16 D C 0.955 177.205 176.300 -0.084 0.000 1.065 16 D CA -0.227 53.717 54.000 -0.094 0.000 0.848 16 D CB 0.352 41.227 40.800 0.124 0.000 0.949 16 D HN 0.514 nan 8.370 nan 0.000 0.509 17 R N -0.513 119.882 120.500 -0.175 0.000 2.604 17 R HA 0.519 4.840 4.340 -0.033 0.000 0.270 17 R C -1.491 174.693 176.300 -0.194 0.000 1.052 17 R CA -0.930 55.092 56.100 -0.129 0.000 0.902 17 R CB 0.974 31.215 30.300 -0.097 0.000 1.233 17 R HN -0.030 nan 8.270 nan 0.000 0.455 18 I N 3.134 123.560 120.570 -0.240 0.000 2.428 18 I HA 0.322 4.472 4.170 -0.033 0.000 0.289 18 I C -1.941 174.058 176.117 -0.197 0.000 1.019 18 I CA -2.184 58.924 61.300 -0.320 0.000 1.351 18 I CB 1.480 39.069 38.000 -0.685 0.000 1.412 18 I HN 0.598 nan 8.210 nan 0.000 0.513 19 P HA 0.103 nan 4.420 nan 0.000 0.268 19 P C -0.201 177.031 177.300 -0.114 0.000 1.205 19 P CA -0.134 62.902 63.100 -0.106 0.000 0.771 19 P CB 0.512 32.169 31.700 -0.073 0.000 0.858 20 D N 1.990 122.331 120.400 -0.098 0.000 2.228 20 D HA -0.173 4.448 4.640 -0.033 0.000 0.203 20 D C 1.876 178.117 176.300 -0.099 0.000 0.988 20 D CA 1.633 55.585 54.000 -0.081 0.000 0.864 20 D CB -0.448 40.314 40.800 -0.063 0.000 0.928 20 D HN 0.405 nan 8.370 nan 0.000 0.469 21 A N 0.389 123.116 122.820 -0.156 0.000 1.978 21 A HA -0.163 4.137 4.320 -0.033 0.000 0.220 21 A C 2.481 179.950 177.584 -0.192 0.000 1.170 21 A CA 1.118 53.016 52.037 -0.232 0.000 0.636 21 A CB -0.592 18.148 19.000 -0.433 0.000 0.810 21 A HN 0.173 nan 8.150 nan 0.000 0.448 22 V N -0.335 119.514 119.914 -0.109 0.000 2.295 22 V HA -0.250 3.851 4.120 -0.033 0.000 0.246 22 V C 3.040 179.144 176.094 0.018 0.000 1.049 22 V CA 1.974 64.280 62.300 0.011 0.000 1.024 22 V CB -1.197 30.649 31.823 0.039 0.000 0.648 22 V HN 0.615 nan 8.190 nan 0.000 0.447 23 A N -0.166 122.654 122.820 0.001 0.000 1.969 23 A HA -0.170 4.130 4.320 -0.033 0.000 0.218 23 A C 2.284 179.879 177.584 0.019 0.000 1.169 23 A CA 1.779 53.834 52.037 0.030 0.000 0.635 23 A CB -0.442 18.578 19.000 0.034 0.000 0.810 23 A HN 0.534 nan 8.150 nan 0.000 0.445 24 E N -0.751 119.441 120.200 -0.013 0.000 2.077 24 E HA -0.153 4.178 4.350 -0.033 0.000 0.193 24 E C 2.050 178.647 176.600 -0.005 0.000 0.989 24 E CA 1.141 57.531 56.400 -0.017 0.000 0.800 24 E CB -0.719 28.953 29.700 -0.047 0.000 0.746 24 E HN 0.570 nan 8.360 nan 0.000 0.452 25 L N 0.698 121.917 121.223 -0.008 0.000 2.017 25 L HA -0.057 4.263 4.340 -0.033 0.000 0.208 25 L C 2.603 179.505 176.870 0.053 0.000 1.073 25 L CA 1.934 56.790 54.840 0.027 0.000 0.745 25 L CB -0.465 41.628 42.059 0.056 0.000 0.894 25 L HN 0.080 nan 8.230 nan 0.000 0.432 26 R N -1.462 119.075 120.500 0.061 0.000 2.091 26 R HA -0.167 4.153 4.340 -0.033 0.000 0.238 26 R C 2.021 178.356 176.300 0.057 0.000 1.136 26 R CA 2.034 58.177 56.100 0.072 0.000 0.959 26 R CB -0.326 30.027 30.300 0.089 0.000 0.856 26 R HN 0.364 nan 8.270 nan 0.000 0.437 27 T N -0.050 114.532 114.554 0.046 0.000 2.737 27 T HA -0.108 4.223 4.350 -0.033 0.000 0.265 27 T C 2.245 176.965 174.700 0.032 0.000 1.038 27 T CA 1.991 64.114 62.100 0.038 0.000 1.144 27 T CB -0.232 68.654 68.868 0.030 0.000 0.866 27 T HN 0.478 nan 8.240 nan 0.000 0.434 28 R N 1.023 121.541 120.500 0.030 0.000 2.080 28 R HA 0.286 4.606 4.340 -0.033 0.000 0.222 28 R C 1.255 177.577 176.300 0.037 0.000 1.107 28 R CA 1.140 57.257 56.100 0.028 0.000 0.980 28 R CB -0.276 30.036 30.300 0.020 0.000 0.879 28 R HN 0.529 nan 8.270 nan 0.000 0.439 29 E N -0.442 119.786 120.200 0.047 0.000 3.079 29 E HA 0.168 4.499 4.350 -0.033 0.000 0.329 29 E C -2.345 174.299 176.600 0.074 0.000 1.166 29 E CA -1.196 55.241 56.400 0.062 0.000 0.876 29 E CB 1.817 31.561 29.700 0.075 0.000 1.479 29 E HN 0.195 nan 8.360 nan 0.000 0.384 30 P HA -0.022 nan 4.420 nan 0.000 0.234 30 P C 0.371 177.707 177.300 0.059 0.000 1.167 30 P CA 0.629 63.765 63.100 0.061 0.000 0.763 30 P CB 0.451 32.179 31.700 0.047 0.000 0.835 31 I N 0.172 120.781 120.570 0.064 0.000 2.478 31 I HA 0.498 4.649 4.170 -0.033 0.000 0.287 31 I C -1.031 175.213 176.117 0.212 0.000 1.042 31 I CA -1.271 60.088 61.300 0.099 0.000 1.067 31 I CB 1.375 39.365 38.000 -0.018 0.000 1.233 31 I HN -0.203 nan 8.210 nan 0.000 0.431 32 R N 5.382 126.081 120.500 0.331 0.000 2.707 32 R HA 0.479 4.800 4.340 -0.033 0.000 0.272 32 R C -1.698 174.782 176.300 0.299 0.000 1.011 32 R CA -1.010 55.311 56.100 0.368 0.000 0.893 32 R CB 1.075 31.495 30.300 0.200 0.000 1.233 32 R HN 0.438 nan 8.270 nan 0.000 0.464 33 K N 1.498 121.947 120.400 0.081 0.000 2.298 33 K HA 0.419 4.720 4.320 -0.033 0.000 0.280 33 K C -0.450 176.069 176.600 -0.136 0.000 1.032 33 K CA -0.305 55.790 56.287 -0.319 0.000 0.958 33 K CB 0.890 33.092 32.500 -0.497 0.000 0.978 33 K HN 0.560 nan 8.250 nan 0.000 0.472 34 V N 0.548 120.361 119.914 -0.168 0.000 3.181 34 V HA 0.611 4.712 4.120 -0.033 0.000 0.308 34 V C -1.199 174.828 176.094 -0.112 0.000 1.214 34 V CA -1.262 60.992 62.300 -0.077 0.000 1.053 34 V CB 1.807 33.618 31.823 -0.021 0.000 1.069 34 V HN 0.854 nan 8.190 nan 0.000 0.441 35 R N 1.100 121.560 120.500 -0.067 0.000 2.445 35 R HA 0.684 5.005 4.340 -0.033 0.000 0.308 35 R C 0.089 176.356 176.300 -0.056 0.000 0.961 35 R CA 0.243 56.302 56.100 -0.068 0.000 0.862 35 R CB 1.793 32.063 30.300 -0.048 0.000 1.144 35 R HN 1.183 nan 8.270 nan 0.000 0.447 36 T N 0.937 115.453 114.554 -0.063 0.000 2.824 36 T HA 0.185 4.515 4.350 -0.033 0.000 0.277 36 T C 1.792 176.466 174.700 -0.042 0.000 0.975 36 T CA -0.658 61.408 62.100 -0.057 0.000 0.966 36 T CB 0.600 69.432 68.868 -0.060 0.000 1.054 36 T HN 0.673 nan 8.240 nan 0.000 0.533 37 I N -1.030 119.517 120.570 -0.038 0.000 2.567 37 I HA -0.043 4.108 4.170 -0.033 0.000 0.257 37 I C 2.194 178.295 176.117 -0.027 0.000 1.184 37 I CA 1.532 62.816 61.300 -0.027 0.000 1.451 37 I CB -1.204 36.783 38.000 -0.021 0.000 1.089 37 I HN 0.828 nan 8.210 nan 0.000 0.441 38 T N -2.080 112.453 114.554 -0.033 0.000 3.088 38 T HA 0.349 4.680 4.350 -0.033 0.000 0.259 38 T C 1.671 176.353 174.700 -0.031 0.000 1.122 38 T CA 0.576 62.657 62.100 -0.032 0.000 1.095 38 T CB 0.046 68.892 68.868 -0.036 0.000 0.930 38 T HN 0.761 nan 8.240 nan 0.000 0.508 39 G N 1.089 109.869 108.800 -0.034 0.000 2.195 39 G HA2 -0.047 3.894 3.960 -0.033 0.000 0.246 39 G HA3 -0.047 3.894 3.960 -0.033 0.000 0.246 39 G C 0.348 175.220 174.900 -0.046 0.000 0.984 39 G CA -0.087 44.992 45.100 -0.036 0.000 0.633 39 G HN 1.187 nan 8.290 nan 0.000 0.525 40 A N 0.255 123.045 122.820 -0.050 0.000 2.445 40 A HA 0.580 4.880 4.320 -0.033 0.000 0.242 40 A C 0.494 178.027 177.584 -0.085 0.000 1.075 40 A CA 0.398 52.399 52.037 -0.060 0.000 0.777 40 A CB 0.261 19.229 19.000 -0.053 0.000 1.013 40 A HN 0.528 nan 8.150 nan 0.000 0.493 41 E N -0.104 120.029 120.200 -0.112 0.000 2.319 41 E HA 0.558 4.888 4.350 -0.033 0.000 0.268 41 E C -0.099 176.372 176.600 -0.214 0.000 1.050 41 E CA -0.070 56.222 56.400 -0.181 0.000 0.878 41 E CB 1.485 31.050 29.700 -0.225 0.000 1.066 41 E HN 0.824 nan 8.360 nan 0.000 0.406 42 A N 2.032 124.679 122.820 -0.289 0.000 2.609 42 A HA 0.483 4.783 4.320 -0.033 0.000 0.291 42 A C -2.067 175.285 177.584 -0.386 0.000 1.096 42 A CA -0.837 51.043 52.037 -0.262 0.000 0.684 42 A CB 0.774 19.709 19.000 -0.107 0.000 1.282 42 A HN 0.617 nan 8.150 nan 0.000 0.412 43 W N 1.349 122.645 121.300 -0.008 0.000 2.316 43 W HA 0.525 5.179 4.660 -0.010 0.000 0.308 43 W C 0.014 176.512 176.519 -0.035 0.000 1.106 43 W CA -0.354 56.983 57.345 -0.014 0.000 1.262 43 W CB 1.400 30.851 29.460 -0.015 0.000 1.233 43 W HN 0.467 nan 8.180 nan 0.000 0.447 44 L N 5.949 127.287 121.223 0.192 0.000 2.265 44 L HA 0.525 4.845 4.340 -0.033 0.000 0.288 44 L C -0.788 176.149 176.870 0.112 0.000 1.058 44 L CA -0.477 54.422 54.840 0.099 0.000 0.809 44 L CB 0.851 42.949 42.059 0.065 0.000 1.179 44 L HN 0.144 nan 8.230 nan 0.000 0.429 45 V N 5.207 125.150 119.914 0.048 0.000 2.417 45 V HA 0.394 4.494 4.120 -0.033 0.000 0.291 45 V C 0.742 176.847 176.094 0.019 0.000 1.024 45 V CA -0.067 62.243 62.300 0.017 0.000 0.861 45 V CB 1.430 33.218 31.823 -0.057 0.000 0.985 45 V HN 0.932 nan 8.190 nan 0.000 0.436 46 S N 1.057 116.784 115.700 0.044 0.000 2.787 46 S HA 0.170 4.621 4.470 -0.033 0.000 0.255 46 S C 0.516 175.166 174.600 0.085 0.000 1.051 46 S CA 0.116 58.358 58.200 0.071 0.000 1.124 46 S CB 0.387 63.651 63.200 0.106 0.000 1.104 46 S HN 0.796 nan 8.310 nan 0.000 0.623 47 S N 0.384 116.123 115.700 0.065 0.000 2.608 47 S HA 0.553 5.003 4.470 -0.033 0.000 0.291 47 S C 0.513 175.167 174.600 0.089 0.000 1.146 47 S CA -0.669 57.588 58.200 0.094 0.000 1.043 47 S CB 0.856 64.103 63.200 0.079 0.000 1.037 47 S HN 0.229 nan 8.310 nan 0.000 0.520 48 Y N 2.405 122.708 120.300 0.005 0.000 2.128 48 Y HA -0.099 4.432 4.550 -0.031 0.000 0.284 48 Y C 2.510 178.363 175.900 -0.078 0.000 1.154 48 Y CA 2.288 60.353 58.100 -0.059 0.000 1.149 48 Y CB -0.939 37.438 38.460 -0.139 0.000 0.976 48 Y HN 0.888 nan 8.280 nan 0.000 0.505 49 A N 0.110 123.024 122.820 0.157 0.000 1.902 49 A HA -0.167 4.133 4.320 -0.033 0.000 0.217 49 A C 2.268 179.837 177.584 -0.026 0.000 1.181 49 A CA 1.967 54.052 52.037 0.079 0.000 0.623 49 A CB -1.072 17.980 19.000 0.086 0.000 0.818 49 A HN 0.549 nan 8.150 nan 0.000 0.443 50 L N -1.172 120.031 121.223 -0.033 0.000 2.179 50 L HA -0.150 4.170 4.340 -0.033 0.000 0.208 50 L C 2.662 179.458 176.870 -0.123 0.000 1.096 50 L CA 0.706 55.505 54.840 -0.068 0.000 0.779 50 L CB -0.658 41.370 42.059 -0.053 0.000 0.922 50 L HN 0.473 nan 8.230 nan 0.000 0.443 51 C N -0.224 118.992 119.300 -0.139 0.000 2.432 51 C HA -0.167 4.274 4.460 -0.033 0.000 0.277 51 C C 2.970 177.833 174.990 -0.213 0.000 1.249 51 C CA 1.499 60.409 59.018 -0.180 0.000 1.725 51 C CB -0.802 26.826 27.740 -0.187 0.000 2.028 51 C HN 0.517 nan 8.230 nan 0.000 0.477 52 T N 0.115 114.499 114.554 -0.283 0.000 2.684 52 T HA -0.273 4.058 4.350 -0.033 0.000 0.267 52 T C 1.847 176.478 174.700 -0.116 0.000 1.036 52 T CA 1.767 63.723 62.100 -0.241 0.000 1.148 52 T CB -0.446 68.248 68.868 -0.290 0.000 0.863 52 T HN 0.668 nan 8.240 nan 0.000 0.436 53 Q N 0.448 120.195 119.800 -0.089 0.000 2.077 53 Q HA -0.149 4.171 4.340 -0.033 0.000 0.206 53 Q C 2.367 178.366 176.000 -0.003 0.000 0.989 53 Q CA 1.647 57.434 55.803 -0.027 0.000 0.853 53 Q CB -0.268 28.461 28.738 -0.016 0.000 0.907 53 Q HN 0.382 nan 8.270 nan 0.000 0.418 54 V N 1.032 120.873 119.914 -0.122 0.000 2.307 54 V HA -0.268 3.833 4.120 -0.033 0.000 0.245 54 V C 2.358 178.435 176.094 -0.029 0.000 1.045 54 V CA 1.542 63.693 62.300 -0.249 0.000 1.024 54 V CB -0.479 31.016 31.823 -0.547 0.000 0.651 54 V HN 0.395 nan 8.190 nan 0.000 0.449 55 L N -0.379 120.816 121.223 -0.047 0.000 2.201 55 L HA -0.116 4.205 4.340 -0.033 0.000 0.212 55 L C 2.217 179.124 176.870 0.061 0.000 1.105 55 L CA 1.338 56.188 54.840 0.017 0.000 0.775 55 L CB -0.444 41.605 42.059 -0.018 0.000 0.913 55 L HN 0.405 nan 8.230 nan 0.000 0.440 56 E N -0.898 119.329 120.200 0.045 0.000 2.479 56 E HA -0.045 4.286 4.350 -0.033 0.000 0.193 56 E C -0.089 176.556 176.600 0.075 0.000 1.049 56 E CA -0.070 56.357 56.400 0.046 0.000 0.870 56 E CB 0.264 29.973 29.700 0.014 0.000 0.944 56 E HN 0.180 nan 8.360 nan 0.000 0.492 57 D N 0.508 120.995 120.400 0.146 0.000 2.453 57 D HA 0.126 4.746 4.640 -0.033 0.000 0.238 57 D C 0.564 176.960 176.300 0.159 0.000 1.088 57 D CA -0.371 53.720 54.000 0.152 0.000 0.854 57 D CB 0.592 41.530 40.800 0.230 0.000 1.076 57 D HN -0.153 nan 8.370 nan 0.000 0.533 58 R N 2.124 122.671 120.500 0.079 0.000 2.285 58 R HA 0.012 4.332 4.340 -0.033 0.000 0.213 58 R C 1.644 177.964 176.300 0.033 0.000 1.068 58 R CA 0.583 56.730 56.100 0.078 0.000 1.004 58 R CB 0.284 30.610 30.300 0.044 0.000 0.873 58 R HN 0.350 nan 8.270 nan 0.000 0.467 59 R N -0.178 120.284 120.500 -0.063 0.000 2.193 59 R HA -0.072 4.248 4.340 -0.033 0.000 0.229 59 R C -0.074 176.057 176.300 -0.282 0.000 1.110 59 R CA 0.685 56.671 56.100 -0.191 0.000 0.988 59 R CB -0.042 30.080 30.300 -0.297 0.000 0.871 59 R HN 0.023 nan 8.270 nan 0.000 0.458 60 F N 0.837 120.802 119.950 0.025 0.000 2.405 60 F HA 0.138 4.643 4.527 -0.038 0.000 0.358 60 F C 0.590 176.417 175.800 0.045 0.000 1.151 60 F CA -0.364 57.654 58.000 0.030 0.000 1.161 60 F CB 0.949 39.964 39.000 0.025 0.000 1.245 60 F HN -0.214 nan 8.300 nan 0.000 0.545 61 S N 4.874 120.675 115.700 0.168 0.000 2.480 61 S HA 0.274 4.724 4.470 -0.033 0.000 0.286 61 S C 1.166 175.818 174.600 0.086 0.000 1.180 61 S CA -0.780 57.493 58.200 0.121 0.000 1.075 61 S CB 0.788 64.030 63.200 0.070 0.000 0.996 61 S HN 0.836 nan 8.310 nan 0.000 0.487 62 M N 5.171 124.801 119.600 0.049 0.000 2.077 62 M HA -0.020 4.440 4.480 -0.033 0.000 0.261 62 M C 2.138 178.408 176.300 -0.050 0.000 1.070 62 M CA 1.795 57.041 55.300 -0.090 0.000 1.125 62 M CB -0.459 31.879 32.600 -0.437 0.000 1.339 62 M HN 0.836 nan 8.290 nan 0.000 0.409 63 K N 0.096 120.493 120.400 -0.005 0.000 2.059 63 K HA -0.226 4.074 4.320 -0.033 0.000 0.212 63 K C 1.549 178.150 176.600 0.001 0.000 1.050 63 K CA 2.087 58.378 56.287 0.007 0.000 0.927 63 K CB -0.150 32.376 32.500 0.043 0.000 0.714 63 K HN 0.387 nan 8.250 nan 0.000 0.447 64 E N 0.039 120.248 120.200 0.014 0.000 2.418 64 E HA -0.091 4.239 4.350 -0.033 0.000 0.197 64 E C 1.881 178.484 176.600 0.006 0.000 1.026 64 E CA 1.380 57.787 56.400 0.012 0.000 0.862 64 E CB -0.222 29.490 29.700 0.021 0.000 0.799 64 E HN 0.630 nan 8.360 nan 0.000 0.518 65 T N -1.357 113.197 114.554 0.000 0.000 2.897 65 T HA -0.052 4.279 4.350 -0.033 0.000 0.271 65 T C 1.810 176.495 174.700 -0.026 0.000 1.084 65 T CA 1.150 63.244 62.100 -0.009 0.000 1.123 65 T CB -0.081 68.775 68.868 -0.019 0.000 0.865 65 T HN 0.110 nan 8.240 nan 0.000 0.496 66 A N 0.970 123.771 122.820 -0.032 0.000 2.251 66 A HA 0.720 5.020 4.320 -0.033 0.000 0.209 66 A C 1.425 178.989 177.584 -0.034 0.000 1.187 66 A CA 0.173 52.184 52.037 -0.043 0.000 0.823 66 A CB -0.740 18.229 19.000 -0.051 0.000 0.846 66 A HN 0.796 nan 8.150 nan 0.000 0.486 67 A N 0.402 123.210 122.820 -0.021 0.000 2.511 67 A HA 0.528 4.828 4.320 -0.033 0.000 0.242 67 A C 0.864 178.437 177.584 -0.019 0.000 1.069 67 A CA 0.193 52.221 52.037 -0.016 0.000 0.763 67 A CB -0.252 18.744 19.000 -0.007 0.000 1.001 67 A HN 1.360 nan 8.150 nan 0.000 0.498 68 A N 1.647 124.456 122.820 -0.019 0.000 2.540 68 A HA 0.477 4.777 4.320 -0.033 0.000 0.239 68 A C 1.652 179.227 177.584 -0.015 0.000 1.061 68 A CA 0.789 52.814 52.037 -0.020 0.000 0.758 68 A CB -0.698 18.292 19.000 -0.018 0.000 0.991 68 A HN 2.766 nan 8.150 nan 0.000 0.502 69 G N 0.648 109.438 108.800 -0.017 0.000 2.179 69 G HA2 0.129 4.070 3.960 -0.033 0.000 0.260 69 G HA3 0.129 4.070 3.960 -0.033 0.000 0.260 69 G C 0.620 175.514 174.900 -0.011 0.000 0.977 69 G CA 0.534 45.627 45.100 -0.013 0.000 0.641 69 G HN 2.207 nan 8.290 nan 0.000 0.533 70 A N 1.164 123.977 122.820 -0.011 0.000 2.386 70 A HA 0.650 4.950 4.320 -0.033 0.000 0.248 70 A C -1.048 176.529 177.584 -0.012 0.000 1.082 70 A CA -0.407 51.626 52.037 -0.006 0.000 0.789 70 A CB 0.186 19.184 19.000 -0.004 0.000 1.025 70 A HN 0.333 nan 8.150 nan 0.000 0.490 71 P HA 0.190 nan 4.420 nan 0.000 0.267 71 P C -0.829 176.458 177.300 -0.021 0.000 1.205 71 P CA 0.273 63.362 63.100 -0.019 0.000 0.765 71 P CB 0.473 32.162 31.700 -0.019 0.000 0.828 72 R N 2.280 122.761 120.500 -0.031 0.000 2.562 72 R HA 0.251 4.571 4.340 -0.033 0.000 0.298 72 R C 1.086 177.361 176.300 -0.042 0.000 0.961 72 R CA -0.961 55.117 56.100 -0.036 0.000 0.881 72 R CB 1.699 31.974 30.300 -0.041 0.000 1.159 72 R HN 0.319 nan 8.270 nan 0.000 0.450 73 L N 2.869 124.067 121.223 -0.042 0.000 2.017 73 L HA -0.082 4.238 4.340 -0.033 0.000 0.208 73 L C 0.309 177.149 176.870 -0.050 0.000 1.073 73 L CA 1.869 56.680 54.840 -0.047 0.000 0.745 73 L CB -0.285 41.747 42.059 -0.045 0.000 0.894 73 L HN 0.849 nan 8.230 nan 0.000 0.432 74 N N -2.342 116.326 118.700 -0.054 0.000 3.106 74 N HA 0.459 5.179 4.740 -0.033 0.000 0.253 74 N C -1.139 174.331 175.510 -0.067 0.000 1.506 74 N CA -0.442 52.573 53.050 -0.058 0.000 0.876 74 N CB 1.092 39.540 38.487 -0.064 0.000 1.452 74 N HN 0.109 nan 8.380 nan 0.000 0.542 75 A N 0.768 123.546 122.820 -0.070 0.000 2.388 75 A HA 0.413 4.713 4.320 -0.033 0.000 0.257 75 A C 0.439 177.957 177.584 -0.109 0.000 1.095 75 A CA -0.537 51.452 52.037 -0.080 0.000 0.791 75 A CB -0.077 18.881 19.000 -0.071 0.000 1.029 75 A HN 0.550 nan 8.150 nan 0.000 0.489 76 L N 1.661 122.813 121.223 -0.119 0.000 2.525 76 L HA 0.093 4.413 4.340 -0.033 0.000 0.278 76 L C 1.622 178.375 176.870 -0.196 0.000 1.218 76 L CA 0.601 55.344 54.840 -0.163 0.000 0.878 76 L CB 0.496 42.457 42.059 -0.163 0.000 1.127 76 L HN 0.973 nan 8.230 nan 0.000 0.492 77 T N -1.125 113.275 114.554 -0.258 0.000 3.054 77 T HA 0.300 4.630 4.350 -0.033 0.000 0.255 77 T C 0.086 174.524 174.700 -0.437 0.000 1.035 77 T CA -0.062 61.863 62.100 -0.292 0.000 0.941 77 T CB 0.010 68.696 68.868 -0.303 0.000 1.026 77 T HN 0.370 nan 8.240 nan 0.000 0.533 78 V N -2.723 116.878 119.914 -0.522 0.000 3.102 78 V HA 0.792 4.893 4.120 -0.033 0.000 0.312 78 V C -3.219 172.517 176.094 -0.596 0.000 1.135 78 V CA -3.294 58.492 62.300 -0.856 0.000 1.022 78 V CB 1.397 32.707 31.823 -0.855 0.000 1.056 78 V HN -0.177 nan 8.190 nan 0.000 0.436 79 P HA 0.227 nan 4.420 nan 0.000 0.266 79 P C -2.075 175.100 177.300 -0.209 0.000 1.195 79 P CA -1.013 61.905 63.100 -0.303 0.000 0.768 79 P CB 0.092 31.682 31.700 -0.183 0.000 0.838 80 P HA -0.226 nan 4.420 nan 0.000 0.216 80 P C 1.202 178.461 177.300 -0.069 0.000 1.150 80 P CA 1.607 64.647 63.100 -0.099 0.000 0.837 80 P CB -0.098 31.561 31.700 -0.069 0.000 0.786 81 E N 0.439 120.611 120.200 -0.046 0.000 2.204 81 E HA -0.086 4.244 4.350 -0.033 0.000 0.195 81 E C 1.814 178.412 176.600 -0.003 0.000 0.990 81 E CA 1.025 57.418 56.400 -0.012 0.000 0.821 81 E CB -1.419 28.287 29.700 0.010 0.000 0.750 81 E HN 0.126 nan 8.360 nan 0.000 0.477 82 V N 1.530 121.426 119.914 -0.029 0.000 2.970 82 V HA -0.144 3.956 4.120 -0.033 0.000 0.260 82 V C 2.550 178.631 176.094 -0.022 0.000 1.100 82 V CA 0.934 63.232 62.300 -0.004 0.000 1.122 82 V CB -0.145 31.645 31.823 -0.055 0.000 0.721 82 V HN 0.102 nan 8.190 nan 0.000 0.483 83 V N 0.687 120.566 119.914 -0.059 0.000 2.469 83 V HA -0.203 3.897 4.120 -0.033 0.000 0.251 83 V C 1.896 177.975 176.094 -0.026 0.000 1.064 83 V CA 2.116 64.380 62.300 -0.059 0.000 1.066 83 V CB -0.752 31.026 31.823 -0.075 0.000 0.667 83 V HN 0.648 nan 8.190 nan 0.000 0.461 84 N N 0.444 119.148 118.700 0.007 0.000 2.346 84 N HA -0.000 4.720 4.740 -0.033 0.000 0.225 84 N C 1.257 176.818 175.510 0.085 0.000 1.144 84 N CA 0.084 53.163 53.050 0.049 0.000 0.837 84 N CB -0.549 37.967 38.487 0.048 0.000 1.069 84 N HN 0.380 nan 8.380 nan 0.000 0.487 85 N N 0.596 119.351 118.700 0.091 0.000 2.037 85 N HA -0.226 4.495 4.740 -0.033 0.000 0.196 85 N C 1.469 177.080 175.510 0.167 0.000 1.034 85 N CA 1.465 54.598 53.050 0.138 0.000 0.861 85 N CB -0.112 38.474 38.487 0.164 0.000 1.039 85 N HN 0.292 nan 8.380 nan 0.000 0.427 86 M N 0.085 119.798 119.600 0.188 0.000 2.132 86 M HA 0.117 4.577 4.480 -0.033 0.000 0.263 86 M C 1.930 178.322 176.300 0.154 0.000 1.065 86 M CA 1.728 57.151 55.300 0.205 0.000 1.122 86 M CB -1.200 31.542 32.600 0.236 0.000 1.365 86 M HN 0.206 nan 8.290 nan 0.000 0.411 87 G N 0.270 109.161 108.800 0.152 0.000 2.476 87 G HA2 -0.291 3.650 3.960 -0.033 0.000 0.218 87 G HA3 -0.291 3.650 3.960 -0.033 0.000 0.218 87 G C 1.451 176.398 174.900 0.079 0.000 1.164 87 G CA 1.215 46.380 45.100 0.108 0.000 0.768 87 G HN 0.517 nan 8.290 nan 0.000 0.560 88 N N 0.717 119.464 118.700 0.078 0.000 2.120 88 N HA -0.047 4.673 4.740 -0.033 0.000 0.188 88 N C 2.249 177.781 175.510 0.036 0.000 1.024 88 N CA 0.852 53.933 53.050 0.051 0.000 0.852 88 N CB -0.319 38.198 38.487 0.051 0.000 1.003 88 N HN 0.370 nan 8.380 nan 0.000 0.424 89 I N 1.244 121.849 120.570 0.058 0.000 2.163 89 I HA -0.271 3.880 4.170 -0.033 0.000 0.243 89 I C 2.343 178.487 176.117 0.045 0.000 1.085 89 I CA 1.205 62.528 61.300 0.038 0.000 1.347 89 I CB -0.330 37.718 38.000 0.081 0.000 1.044 89 I HN 0.075 nan 8.210 nan 0.000 0.408 90 A N 0.475 123.333 122.820 0.063 0.000 1.877 90 A HA -0.246 4.055 4.320 -0.033 0.000 0.216 90 A C 1.937 179.550 177.584 0.049 0.000 1.186 90 A CA 2.138 54.209 52.037 0.057 0.000 0.620 90 A CB -0.645 18.388 19.000 0.054 0.000 0.822 90 A HN 0.360 nan 8.150 nan 0.000 0.443 91 D N 0.080 120.505 120.400 0.041 0.000 2.178 91 D HA -0.028 4.592 4.640 -0.033 0.000 0.201 91 D C 1.923 178.244 176.300 0.035 0.000 0.980 91 D CA 1.379 55.398 54.000 0.032 0.000 0.842 91 D CB -0.327 40.489 40.800 0.028 0.000 0.948 91 D HN 0.452 nan 8.370 nan 0.000 0.472 92 A N -0.226 122.617 122.820 0.038 0.000 2.206 92 A HA 0.354 4.655 4.320 -0.033 0.000 0.211 92 A C 1.788 179.460 177.584 0.146 0.000 1.158 92 A CA 1.092 53.164 52.037 0.058 0.000 0.761 92 A CB -0.317 18.676 19.000 -0.012 0.000 0.801 92 A HN 0.249 nan 8.150 nan 0.000 0.473 93 G N -1.340 107.534 108.800 0.124 0.000 2.147 93 G HA2 -0.239 3.702 3.960 -0.033 0.000 0.244 93 G HA3 -0.239 3.702 3.960 -0.033 0.000 0.244 93 G C 0.537 175.589 174.900 0.254 0.000 1.005 93 G CA 0.512 45.716 45.100 0.173 0.000 0.713 93 G HN 0.509 nan 8.290 nan 0.000 0.515 94 L N -0.948 120.365 121.223 0.150 0.000 2.640 94 L HA 0.303 4.624 4.340 -0.033 0.000 0.230 94 L C 2.573 179.460 176.870 0.029 0.000 1.123 94 L CA 0.407 55.286 54.840 0.065 0.000 0.900 94 L CB -0.035 42.013 42.059 -0.019 0.000 1.146 94 L HN 0.300 nan 8.230 nan 0.000 0.484 95 R N 1.034 121.565 120.500 0.052 0.000 2.083 95 R HA -0.180 4.140 4.340 -0.033 0.000 0.237 95 R C 2.136 178.459 176.300 0.040 0.000 1.137 95 R CA 1.645 57.775 56.100 0.050 0.000 0.951 95 R CB 0.074 30.412 30.300 0.063 0.000 0.851 95 R HN 0.186 nan 8.270 nan 0.000 0.434 96 K N -0.388 120.038 120.400 0.044 0.000 2.057 96 K HA -0.110 4.190 4.320 -0.033 0.000 0.207 96 K C 2.075 178.686 176.600 0.018 0.000 1.049 96 K CA 1.436 57.744 56.287 0.035 0.000 0.931 96 K CB -0.131 32.394 32.500 0.041 0.000 0.714 96 K HN 0.261 nan 8.250 nan 0.000 0.440 97 A N 0.825 123.649 122.820 0.006 0.000 1.898 97 A HA -0.095 4.205 4.320 -0.033 0.000 0.216 97 A C 2.339 179.895 177.584 -0.047 0.000 1.181 97 A CA 1.202 53.226 52.037 -0.022 0.000 0.620 97 A CB -0.523 18.448 19.000 -0.047 0.000 0.819 97 A HN 0.062 nan 8.150 nan 0.000 0.442 98 V N 0.082 119.956 119.914 -0.067 0.000 2.261 98 V HA -0.321 3.779 4.120 -0.033 0.000 0.246 98 V C 2.660 178.715 176.094 -0.064 0.000 1.047 98 V CA 2.279 64.497 62.300 -0.136 0.000 1.015 98 V CB -0.723 30.959 31.823 -0.235 0.000 0.642 98 V HN 0.571 nan 8.190 nan 0.000 0.446 99 M N -0.346 119.257 119.600 0.005 0.000 2.149 99 M HA -0.249 4.211 4.480 -0.033 0.000 0.261 99 M C 2.318 178.638 176.300 0.032 0.000 1.064 99 M CA 2.045 57.377 55.300 0.053 0.000 1.102 99 M CB -0.524 32.119 32.600 0.071 0.000 1.369 99 M HN 0.274 nan 8.290 nan 0.000 0.408 100 K N 0.704 121.111 120.400 0.012 0.000 2.097 100 K HA -0.089 4.211 4.320 -0.033 0.000 0.205 100 K C 1.887 178.486 176.600 -0.002 0.000 1.050 100 K CA 1.369 57.660 56.287 0.006 0.000 0.938 100 K CB -0.071 32.430 32.500 0.002 0.000 0.718 100 K HN 0.261 nan 8.250 nan 0.000 0.442 101 A N 1.378 124.188 122.820 -0.016 0.000 2.067 101 A HA -0.033 4.268 4.320 -0.033 0.000 0.219 101 A C 1.796 179.376 177.584 -0.007 0.000 1.158 101 A CA 1.232 53.255 52.037 -0.023 0.000 0.661 101 A CB -0.594 18.378 19.000 -0.047 0.000 0.801 101 A HN 0.582 nan 8.150 nan 0.000 0.452 102 I N -2.174 118.407 120.570 0.018 0.000 3.927 102 I HA 0.214 4.364 4.170 -0.033 0.000 0.332 102 I C 0.470 176.608 176.117 0.034 0.000 1.485 102 I CA -0.023 61.304 61.300 0.045 0.000 1.131 102 I CB -0.215 37.866 38.000 0.135 0.000 1.092 102 I HN 0.089 nan 8.210 nan 0.000 0.410 103 T N -0.911 113.656 114.554 0.021 0.000 2.882 103 T HA 0.376 4.707 4.350 -0.033 0.000 0.287 103 T C -1.482 173.225 174.700 0.012 0.000 1.014 103 T CA -1.492 60.618 62.100 0.017 0.000 1.049 103 T CB 0.875 69.753 68.868 0.017 0.000 1.001 103 T HN 0.073 nan 8.240 nan 0.000 0.525 104 P HA 0.190 nan 4.420 nan 0.000 0.253 104 P C 0.880 178.196 177.300 0.026 0.000 1.281 104 P CA 0.166 63.282 63.100 0.027 0.000 0.792 104 P CB -0.404 31.322 31.700 0.042 0.000 1.193 105 K N -0.031 120.380 120.400 0.019 0.000 2.361 105 K HA 0.382 4.683 4.320 -0.033 0.000 0.196 105 K C 1.324 177.932 176.600 0.013 0.000 1.039 105 K CA 0.653 56.951 56.287 0.017 0.000 1.001 105 K CB -0.904 31.605 32.500 0.015 0.000 0.795 105 K HN 0.330 nan 8.250 nan 0.000 0.495 106 A N 2.572 125.395 122.820 0.006 0.000 2.567 106 A HA 0.407 4.707 4.320 -0.033 0.000 0.240 106 A C -2.222 175.365 177.584 0.006 0.000 1.053 106 A CA -0.852 51.184 52.037 -0.001 0.000 0.755 106 A CB -0.497 18.493 19.000 -0.016 0.000 0.978 106 A HN 0.323 nan 8.150 nan 0.000 0.507 107 P HA 0.194 nan 4.420 nan 0.000 0.261 107 P C 1.145 178.454 177.300 0.015 0.000 1.173 107 P CA 1.868 64.975 63.100 0.011 0.000 0.760 107 P CB 0.449 32.152 31.700 0.006 0.000 0.783 108 G N 2.100 110.920 108.800 0.033 0.000 2.225 108 G HA2 -0.343 3.597 3.960 -0.033 0.000 0.254 108 G HA3 -0.343 3.597 3.960 -0.033 0.000 0.254 108 G C 0.714 175.668 174.900 0.090 0.000 0.988 108 G CA 0.338 45.471 45.100 0.055 0.000 0.625 108 G HN 0.550 nan 8.290 nan 0.000 0.527 109 L N 0.969 122.232 121.223 0.067 0.000 2.005 109 L HA 0.210 4.530 4.340 -0.033 0.000 0.207 109 L C 2.616 179.580 176.870 0.157 0.000 1.072 109 L CA 2.945 57.842 54.840 0.095 0.000 0.744 109 L CB -0.473 41.611 42.059 0.041 0.000 0.895 109 L HN 0.459 nan 8.230 nan 0.000 0.433 110 E N -1.028 119.234 120.200 0.102 0.000 2.110 110 E HA -0.301 4.030 4.350 -0.033 0.000 0.193 110 E C 2.116 178.769 176.600 0.088 0.000 0.988 110 E CA 1.221 57.675 56.400 0.090 0.000 0.804 110 E CB -0.118 29.619 29.700 0.061 0.000 0.745 110 E HN 0.477 nan 8.360 nan 0.000 0.458 111 Q N 0.529 120.384 119.800 0.092 0.000 2.124 111 Q HA -0.171 4.150 4.340 -0.033 0.000 0.202 111 Q C 1.764 177.820 176.000 0.092 0.000 0.977 111 Q CA 1.263 57.112 55.803 0.076 0.000 0.850 111 Q CB -0.405 28.376 28.738 0.072 0.000 0.901 111 Q HN 0.331 nan 8.270 nan 0.000 0.429 112 F N -0.297 119.660 119.950 0.011 0.000 2.134 112 F HA -0.162 4.345 4.527 -0.033 0.000 0.299 112 F C 1.623 177.431 175.800 0.012 0.000 1.097 112 F CA 1.272 59.280 58.000 0.012 0.000 1.264 112 F CB -0.173 38.835 39.000 0.013 0.000 1.001 112 F HN 0.121 nan 8.300 nan 0.000 0.479 113 L N 0.105 121.353 121.223 0.041 0.000 2.012 113 L HA -0.243 4.078 4.340 -0.033 0.000 0.210 113 L C 2.795 179.590 176.870 -0.123 0.000 1.073 113 L CA 1.812 56.620 54.840 -0.052 0.000 0.748 113 L CB -0.555 41.541 42.059 0.061 0.000 0.891 113 L HN 0.132 nan 8.230 nan 0.000 0.431 114 R N -0.105 120.357 120.500 -0.063 0.000 2.073 114 R HA -0.183 4.138 4.340 -0.033 0.000 0.234 114 R C 1.930 178.178 176.300 -0.086 0.000 1.134 114 R CA 1.896 57.965 56.100 -0.052 0.000 0.952 114 R CB -0.141 30.148 30.300 -0.017 0.000 0.850 114 R HN 0.313 nan 8.270 nan 0.000 0.433 115 D N -0.468 119.862 120.400 -0.117 0.000 2.123 115 D HA -0.145 4.475 4.640 -0.033 0.000 0.196 115 D C 1.771 177.953 176.300 -0.196 0.000 0.992 115 D CA 1.905 55.823 54.000 -0.137 0.000 0.833 115 D CB -0.445 40.276 40.800 -0.132 0.000 0.954 115 D HN 0.280 nan 8.370 nan 0.000 0.455 116 T N 0.602 114.949 114.554 -0.345 0.000 2.737 116 T HA -0.083 4.247 4.350 -0.033 0.000 0.265 116 T C 2.033 176.640 174.700 -0.156 0.000 1.038 116 T CA 1.545 63.441 62.100 -0.340 0.000 1.144 116 T CB -0.392 68.141 68.868 -0.558 0.000 0.866 116 T HN 0.199 nan 8.240 nan 0.000 0.434 117 A N 2.700 125.453 122.820 -0.112 0.000 1.873 117 A HA -0.215 4.085 4.320 -0.033 0.000 0.218 117 A C 2.262 179.899 177.584 0.088 0.000 1.193 117 A CA 1.776 53.848 52.037 0.060 0.000 0.629 117 A CB -0.786 18.257 19.000 0.073 0.000 0.826 117 A HN 0.400 nan 8.150 nan 0.000 0.447 118 N N -0.150 118.546 118.700 -0.007 0.000 2.166 118 N HA -0.127 4.593 4.740 -0.033 0.000 0.186 118 N C 2.061 177.543 175.510 -0.047 0.000 1.019 118 N CA 1.526 54.554 53.050 -0.036 0.000 0.856 118 N CB -0.526 37.933 38.487 -0.045 0.000 0.993 118 N HN 0.513 nan 8.380 nan 0.000 0.426 119 S N 0.741 116.411 115.700 -0.049 0.000 2.356 119 S HA 0.020 4.471 4.470 -0.033 0.000 0.223 119 S C 2.066 176.648 174.600 -0.031 0.000 1.032 119 S CA 0.608 58.781 58.200 -0.046 0.000 1.005 119 S CB -0.252 62.914 63.200 -0.056 0.000 0.867 119 S HN 0.209 nan 8.310 nan 0.000 0.449 120 L N 0.902 122.124 121.223 -0.001 0.000 2.012 120 L HA -0.142 4.178 4.340 -0.033 0.000 0.210 120 L C 2.499 179.362 176.870 -0.011 0.000 1.073 120 L CA 1.373 56.239 54.840 0.042 0.000 0.748 120 L CB -0.570 41.588 42.059 0.165 0.000 0.891 120 L HN 0.353 nan 8.230 nan 0.000 0.431 121 L N -0.808 120.375 121.223 -0.066 0.000 2.056 121 L HA -0.203 4.118 4.340 -0.033 0.000 0.207 121 L C 2.275 179.010 176.870 -0.225 0.000 1.078 121 L CA 0.964 55.650 54.840 -0.255 0.000 0.749 121 L CB -0.631 41.230 42.059 -0.330 0.000 0.901 121 L HN 0.253 nan 8.230 nan 0.000 0.433 122 D N 0.060 120.378 120.400 -0.137 0.000 2.123 122 D HA -0.173 4.448 4.640 -0.033 0.000 0.196 122 D C 1.942 178.197 176.300 -0.075 0.000 0.992 122 D CA 1.093 55.032 54.000 -0.102 0.000 0.833 122 D CB -0.341 40.421 40.800 -0.063 0.000 0.954 122 D HN 0.255 nan 8.370 nan 0.000 0.455 123 N N 0.396 119.061 118.700 -0.058 0.000 2.166 123 N HA -0.084 4.636 4.740 -0.033 0.000 0.186 123 N C 2.069 177.563 175.510 -0.026 0.000 1.019 123 N CA 0.399 53.431 53.050 -0.030 0.000 0.856 123 N CB -0.415 38.062 38.487 -0.018 0.000 0.993 123 N HN 0.267 nan 8.380 nan 0.000 0.426 124 L N 0.427 121.605 121.223 -0.076 0.000 2.046 124 L HA -0.067 4.253 4.340 -0.033 0.000 0.208 124 L C 2.120 178.995 176.870 0.008 0.000 1.077 124 L CA 0.845 55.644 54.840 -0.068 0.000 0.747 124 L CB -0.372 41.550 42.059 -0.230 0.000 0.896 124 L HN 0.107 nan 8.230 nan 0.000 0.432 125 I N -0.504 120.001 120.570 -0.108 0.000 2.226 125 I HA -0.273 3.877 4.170 -0.033 0.000 0.245 125 I C 2.512 178.720 176.117 0.153 0.000 1.100 125 I CA 1.478 62.814 61.300 0.060 0.000 1.374 125 I CB -0.446 37.501 38.000 -0.089 0.000 1.057 125 I HN 0.257 nan 8.210 nan 0.000 0.413 126 T N -0.067 114.525 114.554 0.063 0.000 2.746 126 T HA -0.168 4.162 4.350 -0.033 0.000 0.267 126 T C 1.957 176.701 174.700 0.073 0.000 1.039 126 T CA 1.581 63.716 62.100 0.058 0.000 1.142 126 T CB -0.195 68.688 68.868 0.025 0.000 0.866 126 T HN 0.307 nan 8.240 nan 0.000 0.444 127 E N -0.034 120.215 120.200 0.083 0.000 2.150 127 E HA 0.314 4.645 4.350 -0.033 0.000 0.193 127 E C 1.161 177.819 176.600 0.096 0.000 0.985 127 E CA 0.338 56.784 56.400 0.077 0.000 0.814 127 E CB -0.727 29.016 29.700 0.072 0.000 0.752 127 E HN 0.827 nan 8.360 nan 0.000 0.466 128 G N -0.152 108.756 108.800 0.180 0.000 2.692 128 G HA2 0.122 4.063 3.960 -0.033 0.000 0.686 128 G HA3 0.122 4.063 3.960 -0.033 0.000 0.686 128 G C 0.019 174.956 174.900 0.063 0.000 1.243 128 G CA -0.705 44.473 45.100 0.130 0.000 0.782 128 G HN 0.838 nan 8.290 nan 0.000 0.625 129 A N 2.468 125.096 122.820 -0.321 0.000 2.425 129 A HA 0.727 5.028 4.320 -0.033 0.000 0.242 129 A C -0.538 176.925 177.584 -0.202 0.000 1.077 129 A CA 0.105 51.850 52.037 -0.488 0.000 0.781 129 A CB -0.222 18.159 19.000 -1.032 0.000 1.020 129 A HN 1.120 nan 8.150 nan 0.000 0.494 130 P HA 0.548 nan 4.420 nan 0.000 0.277 130 P C -0.720 176.641 177.300 0.101 0.000 1.240 130 P CA -0.116 62.960 63.100 -0.039 0.000 0.798 130 P CB 1.392 33.072 31.700 -0.032 0.000 0.979 131 A N 1.067 124.022 122.820 0.226 0.000 2.374 131 A HA 0.457 4.758 4.320 -0.033 0.000 0.317 131 A C -0.741 176.907 177.584 0.106 0.000 1.094 131 A CA -0.508 51.649 52.037 0.200 0.000 0.765 131 A CB 0.996 20.152 19.000 0.260 0.000 1.268 131 A HN 0.524 nan 8.150 nan 0.000 0.438 132 D N 2.311 122.747 120.400 0.061 0.000 2.428 132 D HA 0.305 4.926 4.640 -0.033 0.000 0.221 132 D C 0.639 176.966 176.300 0.044 0.000 1.123 132 D CA -0.235 53.785 54.000 0.033 0.000 0.869 132 D CB 0.486 41.295 40.800 0.015 0.000 1.032 132 D HN 0.398 nan 8.370 nan 0.000 0.506 133 L N 3.108 124.359 121.223 0.047 0.000 2.465 133 L HA 0.017 4.337 4.340 -0.033 0.000 0.224 133 L C 2.286 179.230 176.870 0.122 0.000 1.145 133 L CA 0.332 55.233 54.840 0.100 0.000 0.834 133 L CB -0.056 42.047 42.059 0.073 0.000 0.944 133 L HN 0.374 nan 8.230 nan 0.000 0.451 134 R N 0.439 120.966 120.500 0.045 0.000 2.046 134 R HA -0.046 4.275 4.340 -0.033 0.000 0.223 134 R C 2.021 178.325 176.300 0.008 0.000 1.179 134 R CA 0.994 57.106 56.100 0.021 0.000 0.952 134 R CB 0.025 30.316 30.300 -0.015 0.000 0.843 134 R HN 0.277 nan 8.270 nan 0.000 0.439 135 N N 0.643 119.343 118.700 0.000 0.000 2.309 135 N HA -0.109 4.612 4.740 -0.033 0.000 0.182 135 N C 0.050 175.539 175.510 -0.035 0.000 1.018 135 N CA 1.095 54.132 53.050 -0.021 0.000 0.876 135 N CB 0.096 38.582 38.487 -0.003 0.000 0.972 135 N HN 0.332 nan 8.380 nan 0.000 0.434 136 D N -1.564 118.844 120.400 0.013 0.000 2.479 136 D HA 0.154 4.774 4.640 -0.033 0.000 0.218 136 D C 0.491 176.860 176.300 0.116 0.000 1.177 136 D CA -0.119 53.899 54.000 0.031 0.000 0.830 136 D CB 0.436 41.254 40.800 0.031 0.000 1.014 136 D HN 0.194 nan 8.370 nan 0.000 0.503 137 F N 0.367 120.271 119.950 -0.077 0.000 1.835 137 F HA 0.287 4.795 4.527 -0.033 0.000 0.231 137 F C 1.869 177.634 175.800 -0.059 0.000 1.216 137 F CA 0.278 58.230 58.000 -0.081 0.000 1.310 137 F CB -0.094 38.851 39.000 -0.093 0.000 1.827 137 F HN -0.139 nan 8.300 nan 0.000 0.352 138 A N 0.361 123.066 122.820 -0.192 0.000 1.877 138 A HA -0.132 4.169 4.320 -0.033 0.000 0.216 138 A C 1.626 179.127 177.584 -0.137 0.000 1.186 138 A CA 2.342 54.224 52.037 -0.259 0.000 0.620 138 A CB -0.950 18.023 19.000 -0.045 0.000 0.822 138 A HN 0.536 nan 8.150 nan 0.000 0.443 139 D N -0.646 119.685 120.400 -0.116 0.000 2.103 139 D HA -0.036 4.585 4.640 -0.033 0.000 0.199 139 D C -0.449 175.698 176.300 -0.255 0.000 0.978 139 D CA 1.289 55.193 54.000 -0.160 0.000 0.829 139 D CB -1.520 39.160 40.800 -0.200 0.000 0.981 139 D HN 0.274 nan 8.370 nan 0.000 0.464 140 P HA -0.119 nan 4.420 nan 0.000 0.216 140 P C 1.675 178.905 177.300 -0.117 0.000 1.150 140 P CA 0.685 63.666 63.100 -0.197 0.000 0.837 140 P CB 0.061 31.675 31.700 -0.144 0.000 0.786 141 L N -0.341 120.788 121.223 -0.157 0.000 2.027 141 L HA -0.074 4.247 4.340 -0.033 0.000 0.206 141 L C 2.281 179.222 176.870 0.118 0.000 1.074 141 L CA 2.012 56.789 54.840 -0.104 0.000 0.745 141 L CB -1.541 40.302 42.059 -0.361 0.000 0.898 141 L HN -0.119 nan 8.230 nan 0.000 0.433 142 A N -1.539 121.374 122.820 0.154 0.000 1.883 142 A HA -0.231 4.069 4.320 -0.033 0.000 0.217 142 A C 2.276 179.913 177.584 0.088 0.000 1.186 142 A CA 2.483 54.540 52.037 0.033 0.000 0.624 142 A CB -1.264 17.657 19.000 -0.132 0.000 0.822 142 A HN 0.514 nan 8.150 nan 0.000 0.444 143 T N 0.193 114.757 114.554 0.016 0.000 2.737 143 T HA 0.017 4.347 4.350 -0.033 0.000 0.265 143 T C 2.262 177.089 174.700 0.212 0.000 1.038 143 T CA 1.599 63.749 62.100 0.085 0.000 1.144 143 T CB -0.514 68.381 68.868 0.045 0.000 0.866 143 T HN 0.610 nan 8.240 nan 0.000 0.434 144 A N 1.529 124.457 122.820 0.180 0.000 1.883 144 A HA -0.064 4.237 4.320 -0.033 0.000 0.217 144 A C 2.255 180.072 177.584 0.388 0.000 1.186 144 A CA 1.499 53.709 52.037 0.288 0.000 0.624 144 A CB -0.918 18.213 19.000 0.220 0.000 0.822 144 A HN 0.405 nan 8.150 nan 0.000 0.444 145 L N -0.660 120.755 121.223 0.321 0.000 2.012 145 L HA -0.199 4.121 4.340 -0.033 0.000 0.210 145 L C 2.214 179.101 176.870 0.028 0.000 1.073 145 L CA 2.669 57.646 54.840 0.229 0.000 0.748 145 L CB -0.964 41.179 42.059 0.140 0.000 0.891 145 L HN 0.542 nan 8.230 nan 0.000 0.431 146 H N -2.112 117.003 119.070 0.074 0.000 2.428 146 H HA -0.051 4.486 4.556 -0.032 0.000 0.296 146 H C 2.334 177.801 175.328 0.233 0.000 1.062 146 H CA 1.532 57.623 56.048 0.071 0.000 1.350 146 H CB -0.524 29.122 29.762 -0.194 0.000 1.403 146 H HN 0.400 nan 8.280 nan 0.000 0.533 147 C N 0.447 119.969 119.300 0.370 0.000 2.432 147 C HA -0.122 4.318 4.460 -0.033 0.000 0.277 147 C C 2.656 177.700 174.990 0.089 0.000 1.249 147 C CA 1.151 60.335 59.018 0.277 0.000 1.725 147 C CB -0.405 27.482 27.740 0.245 0.000 2.028 147 C HN 0.478 nan 8.230 nan 0.000 0.477 148 K N 1.230 121.607 120.400 -0.038 0.000 2.026 148 K HA -0.105 4.195 4.320 -0.033 0.000 0.208 148 K C 1.768 178.283 176.600 -0.142 0.000 1.048 148 K CA 1.637 57.770 56.287 -0.257 0.000 0.929 148 K CB -0.658 31.445 32.500 -0.663 0.000 0.713 148 K HN 0.283 nan 8.250 nan 0.000 0.439 149 V N 0.634 120.497 119.914 -0.084 0.000 2.343 149 V HA -0.206 3.894 4.120 -0.033 0.000 0.247 149 V C 2.106 178.203 176.094 0.004 0.000 1.051 149 V CA 1.569 63.836 62.300 -0.056 0.000 1.036 149 V CB -0.383 31.382 31.823 -0.096 0.000 0.654 149 V HN 0.231 nan 8.190 nan 0.000 0.451 150 L N 0.190 121.457 121.223 0.073 0.000 2.313 150 L HA 0.255 4.575 4.340 -0.033 0.000 0.214 150 L C 1.789 178.683 176.870 0.038 0.000 1.119 150 L CA 1.599 56.497 54.840 0.097 0.000 0.809 150 L CB -0.595 41.587 42.059 0.205 0.000 0.933 150 L HN 0.504 nan 8.230 nan 0.000 0.449 151 G N 0.047 108.853 108.800 0.010 0.000 2.136 151 G HA2 -0.257 3.684 3.960 -0.033 0.000 0.242 151 G HA3 -0.257 3.684 3.960 -0.033 0.000 0.242 151 G C 0.380 175.281 174.900 0.002 0.000 0.989 151 G CA 0.352 45.441 45.100 -0.019 0.000 0.682 151 G HN 0.434 nan 8.290 nan 0.000 0.522 152 I N -2.302 118.295 120.570 0.045 0.000 2.676 152 I HA 0.783 4.933 4.170 -0.033 0.000 0.309 152 I C -2.219 173.944 176.117 0.076 0.000 0.990 152 I CA -3.246 58.098 61.300 0.074 0.000 1.168 152 I CB 1.400 39.488 38.000 0.147 0.000 1.343 152 I HN -0.155 nan 8.210 nan 0.000 0.482 153 P HA 0.052 nan 4.420 nan 0.000 0.265 153 P C 0.058 177.410 177.300 0.087 0.000 1.193 153 P CA -0.143 63.000 63.100 0.072 0.000 0.765 153 P CB 0.516 32.259 31.700 0.071 0.000 0.823 154 Q N 2.602 122.455 119.800 0.090 0.000 2.181 154 Q HA -0.222 4.098 4.340 -0.033 0.000 0.205 154 Q C 1.669 177.722 176.000 0.089 0.000 0.980 154 Q CA 1.844 57.717 55.803 0.116 0.000 0.862 154 Q CB -0.322 28.499 28.738 0.138 0.000 0.905 154 Q HN 0.712 nan 8.270 nan 0.000 0.429 155 E N 0.313 120.553 120.200 0.066 0.000 2.338 155 E HA -0.164 4.167 4.350 -0.033 0.000 0.197 155 E C 0.542 177.156 176.600 0.024 0.000 1.007 155 E CA 1.112 57.539 56.400 0.046 0.000 0.849 155 E CB 0.009 29.733 29.700 0.040 0.000 0.774 155 E HN 0.166 nan 8.360 nan 0.000 0.506 156 D N 0.861 121.271 120.400 0.017 0.000 2.347 156 D HA 0.015 4.636 4.640 -0.033 0.000 0.213 156 D C 1.851 178.069 176.300 -0.136 0.000 0.985 156 D CA 0.910 54.863 54.000 -0.078 0.000 0.879 156 D CB -0.081 40.689 40.800 -0.049 0.000 0.919 156 D HN 0.380 nan 8.370 nan 0.000 0.526 157 G N 2.085 110.885 108.800 0.000 0.000 2.459 157 G HA2 -0.202 3.739 3.960 -0.033 0.000 0.217 157 G HA3 -0.202 3.739 3.960 -0.033 0.000 0.217 157 G C -0.652 174.337 174.900 0.148 0.000 1.183 157 G CA 0.415 45.583 45.100 0.114 0.000 0.776 157 G HN 0.281 nan 8.290 nan 0.000 0.552 158 P HA -0.142 nan 4.420 nan 0.000 0.215 158 P C 2.237 179.621 177.300 0.140 0.000 1.157 158 P CA 2.619 65.800 63.100 0.135 0.000 0.874 158 P CB -0.190 31.550 31.700 0.066 0.000 0.790 159 K N -0.417 119.991 120.400 0.013 0.000 2.057 159 K HA -0.090 4.210 4.320 -0.033 0.000 0.207 159 K C 2.168 178.725 176.600 -0.071 0.000 1.049 159 K CA 1.400 57.662 56.287 -0.041 0.000 0.931 159 K CB -2.050 30.381 32.500 -0.114 0.000 0.714 159 K HN 0.154 nan 8.250 nan 0.000 0.440 160 L N -0.680 120.438 121.223 -0.175 0.000 2.046 160 L HA 0.057 4.378 4.340 -0.033 0.000 0.208 160 L C 2.691 179.644 176.870 0.138 0.000 1.077 160 L CA 1.934 56.644 54.840 -0.216 0.000 0.747 160 L CB -0.661 40.920 42.059 -0.797 0.000 0.896 160 L HN 0.269 nan 8.230 nan 0.000 0.432 161 F N 1.381 121.441 119.950 0.183 0.000 2.161 161 F HA -0.283 4.225 4.527 -0.031 0.000 0.300 161 F C 2.811 178.699 175.800 0.146 0.000 1.089 161 F CA 2.036 60.183 58.000 0.244 0.000 1.282 161 F CB -0.471 38.638 39.000 0.182 0.000 1.010 161 F HN -0.060 nan 8.300 nan 0.000 0.485 162 R N 0.074 120.601 120.500 0.046 0.000 2.237 162 R HA -0.039 4.281 4.340 -0.033 0.000 0.219 162 R C 2.144 178.393 176.300 -0.085 0.000 1.080 162 R CA 1.488 57.559 56.100 -0.048 0.000 0.995 162 R CB -1.932 28.404 30.300 0.060 0.000 0.875 162 R HN 0.441 nan 8.270 nan 0.000 0.462 163 S N 0.957 116.633 115.700 -0.040 0.000 2.442 163 S HA 0.008 4.459 4.470 -0.033 0.000 0.236 163 S C 1.902 176.517 174.600 0.025 0.000 1.007 163 S CA 1.207 59.411 58.200 0.007 0.000 0.965 163 S CB -0.183 63.047 63.200 0.049 0.000 0.773 163 S HN 0.543 nan 8.310 nan 0.000 0.504 164 L N 1.646 122.841 121.223 -0.048 0.000 2.217 164 L HA -0.032 4.289 4.340 -0.033 0.000 0.211 164 L C 2.547 179.557 176.870 0.232 0.000 1.107 164 L CA 1.114 56.021 54.840 0.111 0.000 0.783 164 L CB -0.772 41.265 42.059 -0.037 0.000 0.919 164 L HN 0.396 nan 8.230 nan 0.000 0.442 165 S N -0.371 115.354 115.700 0.041 0.000 2.474 165 S HA -0.052 4.398 4.470 -0.033 0.000 0.235 165 S C 1.683 176.433 174.600 0.251 0.000 0.997 165 S CA 0.773 59.021 58.200 0.080 0.000 0.949 165 S CB -0.264 62.871 63.200 -0.109 0.000 0.766 165 S HN 0.439 nan 8.310 nan 0.000 0.517 166 I N 0.678 121.354 120.570 0.178 0.000 3.300 166 I HA 0.238 4.388 4.170 -0.033 0.000 0.279 166 I C 2.813 178.973 176.117 0.072 0.000 1.172 166 I CA 0.578 61.953 61.300 0.126 0.000 1.431 166 I CB -0.440 37.593 38.000 0.056 0.000 1.240 166 I HN 0.333 nan 8.210 nan 0.000 0.453 167 A N 0.897 123.742 122.820 0.042 0.000 1.978 167 A HA -0.147 4.154 4.320 -0.033 0.000 0.220 167 A C 1.561 178.845 177.584 -0.499 0.000 1.170 167 A CA 1.654 53.590 52.037 -0.169 0.000 0.636 167 A CB -0.729 18.204 19.000 -0.112 0.000 0.810 167 A HN 0.430 nan 8.150 nan 0.000 0.448 168 F N -0.681 119.184 119.950 -0.142 0.000 2.684 168 F HA 0.378 4.886 4.527 -0.032 0.000 0.298 168 F C 0.721 176.046 175.800 -0.791 0.000 1.120 168 F CA -0.352 57.346 58.000 -0.504 0.000 1.332 168 F CB -0.202 38.403 39.000 -0.657 0.000 0.986 168 F HN 0.027 nan 8.300 nan 0.000 0.524 169 M N 0.074 119.571 119.600 -0.171 0.000 2.250 169 M HA 0.008 4.468 4.480 -0.033 0.000 0.325 169 M C 0.720 176.945 176.300 -0.126 0.000 1.084 169 M CA 0.490 55.779 55.300 -0.018 0.000 1.161 169 M CB 0.634 33.286 32.600 0.086 0.000 1.481 169 M HN -0.036 nan 8.290 nan 0.000 0.449 170 S N 1.858 117.527 115.700 -0.051 0.000 2.426 170 S HA 0.357 4.807 4.470 -0.033 0.000 0.236 170 S C -0.743 173.845 174.600 -0.021 0.000 1.368 170 S CA -0.539 57.625 58.200 -0.059 0.000 1.154 170 S CB 0.478 63.644 63.200 -0.057 0.000 1.037 170 S HN 0.666 nan 8.310 nan 0.000 0.481 171 S N 3.064 118.743 115.700 -0.034 0.000 2.537 171 S HA 0.718 5.168 4.470 -0.033 0.000 0.301 171 S C 1.161 175.743 174.600 -0.031 0.000 1.092 171 S CA -0.188 58.000 58.200 -0.021 0.000 1.048 171 S CB 1.407 64.593 63.200 -0.023 0.000 1.053 171 S HN 0.825 nan 8.310 nan 0.000 0.501 172 A N 2.860 125.667 122.820 -0.022 0.000 2.015 172 A HA 0.164 4.464 4.320 -0.033 0.000 0.219 172 A C 0.428 177.994 177.584 -0.030 0.000 1.163 172 A CA 0.980 53.002 52.037 -0.026 0.000 0.646 172 A CB -0.248 18.740 19.000 -0.019 0.000 0.806 172 A HN 0.822 nan 8.150 nan 0.000 0.448 173 D N -1.375 119.008 120.400 -0.029 0.000 2.601 173 D HA 0.443 5.064 4.640 -0.033 0.000 0.230 173 D C -3.002 173.275 176.300 -0.038 0.000 1.106 173 D CA -1.519 52.463 54.000 -0.031 0.000 0.873 173 D CB 1.157 41.944 40.800 -0.022 0.000 1.515 173 D HN -0.153 nan 8.370 nan 0.000 0.468 174 P HA 0.111 nan 4.420 nan 0.000 0.267 174 P C -0.426 176.850 177.300 -0.040 0.000 1.201 174 P CA 0.248 63.317 63.100 -0.052 0.000 0.775 174 P CB 0.551 32.221 31.700 -0.050 0.000 0.854 175 I N 4.110 124.652 120.570 -0.046 0.000 2.405 175 I HA 0.211 4.362 4.170 -0.033 0.000 0.280 175 I C -1.553 174.550 176.117 -0.022 0.000 1.027 175 I CA -2.117 59.165 61.300 -0.030 0.000 1.161 175 I CB 1.776 39.757 38.000 -0.031 0.000 1.300 175 I HN 0.236 nan 8.210 nan 0.000 0.463 176 P HA -0.238 nan 4.420 nan 0.000 0.216 176 P C 1.591 178.896 177.300 0.008 0.000 1.153 176 P CA 1.310 64.408 63.100 -0.003 0.000 0.858 176 P CB 0.318 32.018 31.700 0.000 0.000 0.789 177 A N -0.315 122.511 122.820 0.010 0.000 2.019 177 A HA -0.094 4.206 4.320 -0.033 0.000 0.219 177 A C 2.290 179.892 177.584 0.029 0.000 1.164 177 A CA 1.891 53.940 52.037 0.020 0.000 0.644 177 A CB -1.456 17.555 19.000 0.018 0.000 0.805 177 A HN 0.213 nan 8.150 nan 0.000 0.449 178 A N -0.038 122.791 122.820 0.014 0.000 1.933 178 A HA -0.153 4.148 4.320 -0.033 0.000 0.218 178 A C 2.107 179.732 177.584 0.068 0.000 1.175 178 A CA 1.944 53.991 52.037 0.017 0.000 0.628 178 A CB -0.389 18.583 19.000 -0.046 0.000 0.814 178 A HN 0.578 nan 8.150 nan 0.000 0.444 179 K N -0.197 120.230 120.400 0.045 0.000 2.062 179 K HA -0.030 4.271 4.320 -0.033 0.000 0.205 179 K C 1.785 178.466 176.600 0.135 0.000 1.051 179 K CA 1.307 57.648 56.287 0.090 0.000 0.941 179 K CB -0.312 32.210 32.500 0.036 0.000 0.719 179 K HN 0.474 nan 8.250 nan 0.000 0.440 180 I N 1.720 122.340 120.570 0.083 0.000 2.127 180 I HA -0.329 3.822 4.170 -0.033 0.000 0.241 180 I C 1.908 178.072 176.117 0.080 0.000 1.075 180 I CA 1.226 62.568 61.300 0.070 0.000 1.334 180 I CB -0.451 37.574 38.000 0.043 0.000 1.040 180 I HN 0.267 nan 8.210 nan 0.000 0.405 181 N N 0.165 118.917 118.700 0.086 0.000 2.188 181 N HA -0.211 4.509 4.740 -0.033 0.000 0.184 181 N C 1.533 177.106 175.510 0.105 0.000 1.018 181 N CA 1.097 54.192 53.050 0.074 0.000 0.858 181 N CB -0.434 38.094 38.487 0.068 0.000 0.989 181 N HN 0.550 nan 8.380 nan 0.000 0.426 182 W N 2.600 123.891 121.300 -0.014 0.000 2.354 182 W HA -0.176 4.470 4.660 -0.024 0.000 0.315 182 W C 0.755 177.280 176.519 0.012 0.000 1.206 182 W CA 1.322 58.663 57.345 -0.007 0.000 1.290 182 W CB -0.198 29.248 29.460 -0.024 0.000 1.152 182 W HN 0.039 nan 8.180 nan 0.000 0.489 183 D N -0.161 120.325 120.400 0.145 0.000 2.144 183 D HA -0.174 4.446 4.640 -0.033 0.000 0.199 183 D C 2.354 178.629 176.300 -0.042 0.000 0.984 183 D CA 1.821 55.847 54.000 0.044 0.000 0.834 183 D CB -0.711 40.155 40.800 0.110 0.000 0.955 183 D HN 0.029 nan 8.370 nan 0.000 0.465 184 R N 0.840 121.329 120.500 -0.018 0.000 2.075 184 R HA -0.097 4.223 4.340 -0.033 0.000 0.232 184 R C 1.498 177.770 176.300 -0.047 0.000 1.126 184 R CA 1.495 57.583 56.100 -0.021 0.000 0.963 184 R CB -0.827 29.469 30.300 -0.007 0.000 0.858 184 R HN 0.210 nan 8.270 nan 0.000 0.435 185 D N 0.300 120.636 120.400 -0.108 0.000 2.144 185 D HA -0.000 4.620 4.640 -0.033 0.000 0.200 185 D C 2.024 178.230 176.300 -0.157 0.000 0.978 185 D CA 1.252 55.175 54.000 -0.128 0.000 0.833 185 D CB -0.203 40.491 40.800 -0.177 0.000 0.961 185 D HN 0.292 nan 8.370 nan 0.000 0.470 186 I N 1.435 121.806 120.570 -0.332 0.000 2.163 186 I HA -0.201 3.949 4.170 -0.033 0.000 0.243 186 I C 2.167 178.209 176.117 -0.124 0.000 1.085 186 I CA 1.208 62.327 61.300 -0.302 0.000 1.347 186 I CB -0.683 37.079 38.000 -0.397 0.000 1.044 186 I HN 0.014 nan 8.210 nan 0.000 0.408 187 E N 0.034 120.188 120.200 -0.076 0.000 2.077 187 E HA -0.262 4.069 4.350 -0.033 0.000 0.193 187 E C 2.080 178.668 176.600 -0.021 0.000 0.989 187 E CA 1.235 57.615 56.400 -0.034 0.000 0.800 187 E CB -0.735 28.959 29.700 -0.010 0.000 0.746 187 E HN 0.582 nan 8.360 nan 0.000 0.452 188 Y N 0.946 121.184 120.300 -0.103 0.000 2.128 188 Y HA -0.229 4.301 4.550 -0.033 0.000 0.284 188 Y C 2.210 178.053 175.900 -0.095 0.000 1.154 188 Y CA 1.765 59.806 58.100 -0.097 0.000 1.149 188 Y CB -0.155 38.235 38.460 -0.116 0.000 0.976 188 Y HN -0.068 nan 8.280 nan 0.000 0.505 189 M N 0.092 119.620 119.600 -0.120 0.000 2.175 189 M HA -0.120 4.341 4.480 -0.033 0.000 0.264 189 M C 2.466 178.656 176.300 -0.182 0.000 1.063 189 M CA 1.478 56.671 55.300 -0.179 0.000 1.119 189 M CB -1.729 30.845 32.600 -0.043 0.000 1.377 189 M HN 0.504 nan 8.290 nan 0.000 0.415 190 A N 0.354 123.096 122.820 -0.131 0.000 1.908 190 A HA -0.045 4.256 4.320 -0.033 0.000 0.218 190 A C 2.435 179.934 177.584 -0.141 0.000 1.181 190 A CA 2.037 54.014 52.037 -0.100 0.000 0.627 190 A CB -1.429 17.534 19.000 -0.062 0.000 0.818 190 A HN 0.506 nan 8.150 nan 0.000 0.445 191 G N -0.186 108.501 108.800 -0.188 0.000 2.422 191 G HA2 -0.137 3.803 3.960 -0.033 0.000 0.218 191 G HA3 -0.137 3.803 3.960 -0.033 0.000 0.218 191 G C 1.407 176.159 174.900 -0.246 0.000 1.146 191 G CA 1.002 45.983 45.100 -0.198 0.000 0.769 191 G HN 0.356 nan 8.290 nan 0.000 0.547 192 I N 0.841 121.192 120.570 -0.365 0.000 2.208 192 I HA -0.100 4.051 4.170 -0.033 0.000 0.245 192 I C 2.793 178.788 176.117 -0.204 0.000 1.097 192 I CA 0.979 62.084 61.300 -0.325 0.000 1.363 192 I CB -0.871 36.884 38.000 -0.408 0.000 1.051 192 I HN 0.167 nan 8.210 nan 0.000 0.413 193 L N 0.022 121.136 121.223 -0.182 0.000 2.201 193 L HA -0.156 4.165 4.340 -0.033 0.000 0.212 193 L C 2.194 178.973 176.870 -0.152 0.000 1.105 193 L CA 1.047 55.789 54.840 -0.164 0.000 0.775 193 L CB -0.373 41.591 42.059 -0.158 0.000 0.913 193 L HN 0.203 nan 8.230 nan 0.000 0.440 194 E N -0.564 119.555 120.200 -0.136 0.000 2.474 194 E HA 0.013 4.344 4.350 -0.033 0.000 0.194 194 E C 0.236 176.776 176.600 -0.101 0.000 1.041 194 E CA -0.023 56.311 56.400 -0.110 0.000 0.874 194 E CB -0.050 29.595 29.700 -0.092 0.000 0.914 194 E HN 0.246 nan 8.360 nan 0.000 0.498 195 N N 2.399 121.030 118.700 -0.115 0.000 2.406 195 N HA 0.034 4.755 4.740 -0.033 0.000 0.251 195 N C -1.668 173.792 175.510 -0.084 0.000 1.069 195 N CA -1.711 51.280 53.050 -0.098 0.000 0.947 195 N CB 1.309 39.726 38.487 -0.117 0.000 1.111 195 N HN -0.146 nan 8.380 nan 0.000 0.497 196 P HA -0.042 nan 4.420 nan 0.000 0.226 196 P C 0.322 177.590 177.300 -0.053 0.000 1.153 196 P CA 0.697 63.762 63.100 -0.059 0.000 0.777 196 P CB 0.510 32.181 31.700 -0.049 0.000 0.794 197 N N 0.064 118.734 118.700 -0.050 0.000 2.453 197 N HA -0.027 4.694 4.740 -0.033 0.000 0.183 197 N C 0.691 176.173 175.510 -0.046 0.000 1.041 197 N CA 0.709 53.734 53.050 -0.041 0.000 0.900 197 N CB -0.189 38.278 38.487 -0.033 0.000 0.961 197 N HN 0.212 nan 8.380 nan 0.000 0.443 198 I N 1.700 122.234 120.570 -0.060 0.000 2.269 198 I HA 0.085 4.235 4.170 -0.033 0.000 0.293 198 I C 1.110 177.188 176.117 -0.065 0.000 1.106 198 I CA 0.283 61.545 61.300 -0.063 0.000 1.248 198 I CB 0.010 37.961 38.000 -0.081 0.000 1.444 198 I HN -0.008 nan 8.210 nan 0.000 0.497 199 T N -0.173 114.348 114.554 -0.055 0.000 3.004 199 T HA 0.127 4.458 4.350 -0.033 0.000 0.266 199 T C 0.725 175.394 174.700 -0.052 0.000 0.986 199 T CA -0.051 62.016 62.100 -0.055 0.000 0.902 199 T CB 0.279 69.119 68.868 -0.046 0.000 1.118 199 T HN 0.506 nan 8.240 nan 0.000 0.522 200 T N -1.317 113.207 114.554 -0.050 0.000 2.927 200 T HA 0.710 5.040 4.350 -0.033 0.000 0.286 200 T C 0.879 175.550 174.700 -0.049 0.000 1.040 200 T CA -0.074 61.996 62.100 -0.050 0.000 1.010 200 T CB 1.196 70.032 68.868 -0.053 0.000 1.177 200 T HN 1.170 nan 8.240 nan 0.000 0.546 201 G N 0.368 109.139 108.800 -0.049 0.000 2.641 201 G HA2 -0.170 3.770 3.960 -0.033 0.000 0.254 201 G HA3 -0.170 3.770 3.960 -0.033 0.000 0.254 201 G C 0.464 175.340 174.900 -0.040 0.000 1.315 201 G CA 0.204 45.279 45.100 -0.042 0.000 0.907 201 G HN 1.460 nan 8.290 nan 0.000 0.572 202 L N -0.555 120.651 121.223 -0.028 0.000 2.017 202 L HA 0.057 4.377 4.340 -0.033 0.000 0.208 202 L C 2.963 179.807 176.870 -0.044 0.000 1.073 202 L CA 3.089 57.904 54.840 -0.042 0.000 0.745 202 L CB -0.442 41.595 42.059 -0.037 0.000 0.894 202 L HN 0.625 nan 8.230 nan 0.000 0.432 203 M N -0.591 118.993 119.600 -0.026 0.000 2.229 203 M HA 0.019 4.480 4.480 -0.033 0.000 0.264 203 M C 2.303 178.558 176.300 -0.074 0.000 1.063 203 M CA 1.323 56.598 55.300 -0.042 0.000 1.114 203 M CB -2.235 30.346 32.600 -0.031 0.000 1.387 203 M HN 0.396 nan 8.290 nan 0.000 0.420 204 G N -0.057 108.703 108.800 -0.067 0.000 2.418 204 G HA2 -0.251 3.689 3.960 -0.033 0.000 0.217 204 G HA3 -0.251 3.689 3.960 -0.033 0.000 0.217 204 G C 1.581 176.427 174.900 -0.091 0.000 1.158 204 G CA 1.220 46.274 45.100 -0.078 0.000 0.771 204 G HN 0.443 nan 8.290 nan 0.000 0.545 205 E N 0.463 120.614 120.200 -0.083 0.000 2.047 205 E HA 0.014 4.344 4.350 -0.033 0.000 0.191 205 E C 2.560 179.084 176.600 -0.127 0.000 0.987 205 E CA 0.589 56.933 56.400 -0.093 0.000 0.799 205 E CB -0.468 29.186 29.700 -0.077 0.000 0.752 205 E HN 0.414 nan 8.360 nan 0.000 0.449 206 L N 0.041 121.196 121.223 -0.113 0.000 2.079 206 L HA -0.173 4.148 4.340 -0.033 0.000 0.210 206 L C 2.517 179.187 176.870 -0.333 0.000 1.081 206 L CA 1.271 56.032 54.840 -0.133 0.000 0.752 206 L CB -0.460 41.608 42.059 0.015 0.000 0.896 206 L HN 0.116 nan 8.230 nan 0.000 0.433 207 S N -0.539 115.009 115.700 -0.253 0.000 2.368 207 S HA -0.165 4.286 4.470 -0.033 0.000 0.225 207 S C 2.090 176.536 174.600 -0.257 0.000 1.030 207 S CA 1.232 59.269 58.200 -0.272 0.000 0.999 207 S CB -0.131 62.961 63.200 -0.179 0.000 0.844 207 S HN 0.356 nan 8.310 nan 0.000 0.459 208 R N 0.446 120.829 120.500 -0.195 0.000 2.062 208 R HA 0.082 4.402 4.340 -0.033 0.000 0.229 208 R C 2.265 178.465 176.300 -0.167 0.000 1.128 208 R CA 1.009 57.019 56.100 -0.149 0.000 0.960 208 R CB -0.450 29.789 30.300 -0.102 0.000 0.855 208 R HN 0.351 nan 8.270 nan 0.000 0.432 209 L N 0.157 121.243 121.223 -0.230 0.000 2.083 209 L HA -0.153 4.167 4.340 -0.033 0.000 0.209 209 L C 2.696 179.434 176.870 -0.219 0.000 1.083 209 L CA 1.158 55.830 54.840 -0.280 0.000 0.752 209 L CB -0.426 41.323 42.059 -0.516 0.000 0.899 209 L HN 0.182 nan 8.230 nan 0.000 0.433 210 R N 0.549 120.762 120.500 -0.479 0.000 2.139 210 R HA -0.162 4.159 4.340 -0.033 0.000 0.243 210 R C 1.481 177.664 176.300 -0.195 0.000 1.145 210 R CA 1.232 56.983 56.100 -0.582 0.000 0.976 210 R CB 0.151 29.834 30.300 -1.028 0.000 0.866 210 R HN 0.135 nan 8.270 nan 0.000 0.449 211 K N 0.485 120.796 120.400 -0.148 0.000 2.372 211 K HA 0.080 4.381 4.320 -0.033 0.000 0.200 211 K C -0.335 176.258 176.600 -0.011 0.000 1.022 211 K CA 0.023 56.266 56.287 -0.074 0.000 1.125 211 K CB 0.243 32.690 32.500 -0.088 0.000 0.855 211 K HN 0.268 nan 8.250 nan 0.000 0.524 212 D N 1.469 121.898 120.400 0.049 0.000 2.256 212 D HA 0.091 4.712 4.640 -0.033 0.000 0.250 212 D C -1.836 174.538 176.300 0.124 0.000 1.093 212 D CA -1.969 52.098 54.000 0.111 0.000 0.882 212 D CB 2.137 43.061 40.800 0.208 0.000 1.185 212 D HN -0.185 nan 8.370 nan 0.000 0.437 213 P HA -0.091 nan 4.420 nan 0.000 0.219 213 P C 0.834 178.127 177.300 -0.012 0.000 1.146 213 P CA 0.926 64.037 63.100 0.018 0.000 0.808 213 P CB 0.089 31.792 31.700 0.005 0.000 0.779 214 A N -2.136 120.653 122.820 -0.051 0.000 2.216 214 A HA -0.119 4.181 4.320 -0.033 0.000 0.214 214 A C 0.848 178.088 177.584 -0.574 0.000 1.160 214 A CA 1.080 52.935 52.037 -0.303 0.000 0.725 214 A CB -1.266 17.487 19.000 -0.412 0.000 0.784 214 A HN 0.248 nan 8.150 nan 0.000 0.472 215 Y N -0.987 119.355 120.300 0.070 0.000 2.707 215 Y HA 0.103 4.633 4.550 -0.033 0.000 0.249 215 Y C 2.067 178.026 175.900 0.099 0.000 1.166 215 Y CA 0.062 58.235 58.100 0.123 0.000 1.184 215 Y CB -0.118 38.472 38.460 0.217 0.000 1.240 215 Y HN 0.329 nan 8.280 nan 0.000 0.547 216 S N -0.962 114.780 115.700 0.071 0.000 2.419 216 S HA -0.196 4.254 4.470 -0.033 0.000 0.235 216 S C 1.020 175.489 174.600 -0.218 0.000 1.019 216 S CA 1.545 59.686 58.200 -0.100 0.000 0.982 216 S CB -0.406 62.651 63.200 -0.240 0.000 0.789 216 S HN 0.499 nan 8.310 nan 0.000 0.490 217 H N 0.490 119.617 119.070 0.095 0.000 2.505 217 H HA 0.449 4.986 4.556 -0.033 0.000 0.289 217 H C -0.272 175.109 175.328 0.087 0.000 1.052 217 H CA -0.232 55.862 56.048 0.076 0.000 1.156 217 H CB 0.092 29.877 29.762 0.038 0.000 1.507 217 H HN 0.258 nan 8.280 nan 0.000 0.548 218 V N 2.644 122.684 119.914 0.210 0.000 2.530 218 V HA 0.036 4.136 4.120 -0.033 0.000 0.282 218 V C 0.899 177.085 176.094 0.153 0.000 1.048 218 V CA -0.540 61.840 62.300 0.133 0.000 0.997 218 V CB 1.383 33.257 31.823 0.085 0.000 0.987 218 V HN 0.408 nan 8.190 nan 0.000 0.477 219 S N 2.480 118.212 115.700 0.053 0.000 2.564 219 S HA 0.113 4.563 4.470 -0.033 0.000 0.278 219 S C 0.711 175.415 174.600 0.173 0.000 1.333 219 S CA -0.537 57.723 58.200 0.100 0.000 1.048 219 S CB 0.937 64.173 63.200 0.061 0.000 0.900 219 S HN 0.688 nan 8.310 nan 0.000 0.505 220 D N 1.503 122.034 120.400 0.218 0.000 2.182 220 D HA -0.117 4.504 4.640 -0.033 0.000 0.201 220 D C 1.719 178.124 176.300 0.175 0.000 0.986 220 D CA 1.619 55.768 54.000 0.247 0.000 0.847 220 D CB -0.274 40.603 40.800 0.128 0.000 0.942 220 D HN 0.869 nan 8.370 nan 0.000 0.467 221 E N 0.466 120.732 120.200 0.111 0.000 2.051 221 E HA -0.159 4.171 4.350 -0.033 0.000 0.192 221 E C 1.927 178.574 176.600 0.079 0.000 0.991 221 E CA 0.619 57.073 56.400 0.090 0.000 0.799 221 E CB -0.452 29.302 29.700 0.089 0.000 0.748 221 E HN 0.192 nan 8.360 nan 0.000 0.449 222 L N -0.249 120.986 121.223 0.020 0.000 2.017 222 L HA -0.056 4.264 4.340 -0.033 0.000 0.208 222 L C 2.145 178.972 176.870 -0.073 0.000 1.073 222 L CA 1.782 56.587 54.840 -0.059 0.000 0.745 222 L CB -0.863 41.082 42.059 -0.189 0.000 0.894 222 L HN 0.241 nan 8.230 nan 0.000 0.432 223 F N -0.154 119.809 119.950 0.021 0.000 2.091 223 F HA -0.284 4.224 4.527 -0.032 0.000 0.299 223 F C 2.510 178.299 175.800 -0.018 0.000 1.103 223 F CA 1.510 59.501 58.000 -0.014 0.000 1.228 223 F CB -0.885 38.094 39.000 -0.035 0.000 0.984 223 F HN 0.229 nan 8.300 nan 0.000 0.477 224 A N -0.535 122.380 122.820 0.159 0.000 1.930 224 A HA -0.160 4.140 4.320 -0.033 0.000 0.217 224 A C 2.169 179.764 177.584 0.018 0.000 1.175 224 A CA 2.147 54.213 52.037 0.048 0.000 0.627 224 A CB -1.250 17.750 19.000 0.000 0.000 0.815 224 A HN 0.343 nan 8.150 nan 0.000 0.443 225 T N 0.440 115.027 114.554 0.056 0.000 2.746 225 T HA -0.103 4.227 4.350 -0.033 0.000 0.267 225 T C 1.767 176.575 174.700 0.181 0.000 1.039 225 T CA 1.533 63.701 62.100 0.112 0.000 1.142 225 T CB -0.437 68.566 68.868 0.224 0.000 0.866 225 T HN 0.437 nan 8.240 nan 0.000 0.444 226 I N 1.203 121.867 120.570 0.157 0.000 2.208 226 I HA -0.142 4.008 4.170 -0.033 0.000 0.245 226 I C 2.874 179.130 176.117 0.233 0.000 1.097 226 I CA 1.360 62.772 61.300 0.187 0.000 1.363 226 I CB -0.748 37.252 38.000 0.000 0.000 1.051 226 I HN 0.310 nan 8.210 nan 0.000 0.413 227 G N 0.451 109.342 108.800 0.151 0.000 2.421 227 G HA2 -0.191 3.750 3.960 -0.033 0.000 0.216 227 G HA3 -0.191 3.750 3.960 -0.033 0.000 0.216 227 G C 1.702 176.747 174.900 0.241 0.000 1.171 227 G CA 1.020 46.227 45.100 0.177 0.000 0.775 227 G HN 0.252 nan 8.290 nan 0.000 0.543 228 V N 1.710 121.702 119.914 0.131 0.000 2.295 228 V HA -0.190 3.911 4.120 -0.033 0.000 0.246 228 V C 3.352 179.614 176.094 0.279 0.000 1.049 228 V CA 2.513 64.863 62.300 0.084 0.000 1.024 228 V CB -1.026 30.613 31.823 -0.306 0.000 0.648 228 V HN 0.670 nan 8.190 nan 0.000 0.447 229 T N -2.086 112.674 114.554 0.343 0.000 2.812 229 T HA -0.130 4.201 4.350 -0.033 0.000 0.264 229 T C 1.791 176.672 174.700 0.302 0.000 1.042 229 T CA 1.349 63.674 62.100 0.376 0.000 1.140 229 T CB -0.517 68.576 68.868 0.375 0.000 0.870 229 T HN 0.291 nan 8.240 nan 0.000 0.445 230 F N 0.468 120.549 119.950 0.218 0.000 2.163 230 F HA 0.246 4.754 4.527 -0.031 0.000 0.297 230 F C 2.030 177.953 175.800 0.205 0.000 1.094 230 F CA -0.182 57.935 58.000 0.195 0.000 1.290 230 F CB -0.782 38.326 39.000 0.181 0.000 1.017 230 F HN 0.141 nan 8.300 nan 0.000 0.483 231 F N 0.667 120.789 119.950 0.287 0.000 2.075 231 F HA -0.080 4.426 4.527 -0.034 0.000 0.297 231 F C 2.415 178.233 175.800 0.032 0.000 1.113 231 F CA 1.959 60.062 58.000 0.171 0.000 1.218 231 F CB -0.909 38.193 39.000 0.169 0.000 0.984 231 F HN -0.054 nan 8.300 nan 0.000 0.472 232 G N -0.590 108.413 108.800 0.339 0.000 2.404 232 G HA2 -0.164 3.776 3.960 -0.033 0.000 0.215 232 G HA3 -0.164 3.776 3.960 -0.033 0.000 0.215 232 G C 1.888 176.749 174.900 -0.064 0.000 1.174 232 G CA 0.630 45.896 45.100 0.278 0.000 0.780 232 G HN 0.623 nan 8.290 nan 0.000 0.537 233 G N 0.766 109.580 108.800 0.024 0.000 2.418 233 G HA2 0.048 3.989 3.960 -0.033 0.000 0.217 233 G HA3 0.048 3.989 3.960 -0.033 0.000 0.217 233 G C 1.763 176.459 174.900 -0.339 0.000 1.158 233 G CA 1.440 46.422 45.100 -0.196 0.000 0.771 233 G HN 0.602 nan 8.290 nan 0.000 0.545 234 G N 0.273 108.866 108.800 -0.344 0.000 2.404 234 G HA2 -0.106 3.834 3.960 -0.033 0.000 0.215 234 G HA3 -0.106 3.834 3.960 -0.033 0.000 0.215 234 G C 1.786 176.184 174.900 -0.837 0.000 1.174 234 G CA 1.194 46.031 45.100 -0.439 0.000 0.780 234 G HN 0.310 nan 8.290 nan 0.000 0.537 235 V N 0.759 120.013 119.914 -1.100 0.000 2.295 235 V HA -0.122 3.979 4.120 -0.033 0.000 0.246 235 V C 2.608 178.459 176.094 -0.405 0.000 1.049 235 V CA 1.530 63.354 62.300 -0.793 0.000 1.024 235 V CB -0.349 31.014 31.823 -0.766 0.000 0.648 235 V HN 0.335 nan 8.190 nan 0.000 0.447 236 I N -0.176 120.129 120.570 -0.443 0.000 2.394 236 I HA -0.165 3.985 4.170 -0.033 0.000 0.251 236 I C 2.422 178.356 176.117 -0.304 0.000 1.136 236 I CA 1.502 62.566 61.300 -0.393 0.000 1.425 236 I CB -0.161 37.361 38.000 -0.798 0.000 1.079 236 I HN 0.204 nan 8.210 nan 0.000 0.425 237 S N -0.534 114.976 115.700 -0.317 0.000 2.362 237 S HA -0.150 4.300 4.470 -0.033 0.000 0.221 237 S C 2.002 176.604 174.600 0.004 0.000 1.032 237 S CA 1.708 59.822 58.200 -0.144 0.000 0.973 237 S CB -0.672 62.479 63.200 -0.082 0.000 0.849 237 S HN 0.700 nan 8.310 nan 0.000 0.465 238 T N 0.376 114.891 114.554 -0.065 0.000 2.812 238 T HA 0.020 4.350 4.350 -0.033 0.000 0.264 238 T C 2.045 176.751 174.700 0.009 0.000 1.042 238 T CA 1.303 63.376 62.100 -0.044 0.000 1.140 238 T CB -1.076 67.551 68.868 -0.402 0.000 0.870 238 T HN 0.352 nan 8.240 nan 0.000 0.445 239 G N 1.228 109.991 108.800 -0.062 0.000 2.421 239 G HA2 -0.175 3.766 3.960 -0.033 0.000 0.216 239 G HA3 -0.175 3.766 3.960 -0.033 0.000 0.216 239 G C 1.909 176.853 174.900 0.073 0.000 1.171 239 G CA 1.041 46.160 45.100 0.033 0.000 0.775 239 G HN 0.557 nan 8.290 nan 0.000 0.543 240 S N 0.339 116.081 115.700 0.070 0.000 2.355 240 S HA -0.074 4.377 4.470 -0.033 0.000 0.222 240 S C 1.907 176.593 174.600 0.145 0.000 1.031 240 S CA 1.126 59.386 58.200 0.099 0.000 0.993 240 S CB -0.381 62.866 63.200 0.078 0.000 0.859 240 S HN 0.400 nan 8.310 nan 0.000 0.453 241 F N 2.629 122.616 119.950 0.062 0.000 2.075 241 F HA -0.067 4.440 4.527 -0.033 0.000 0.297 241 F C 1.924 177.786 175.800 0.104 0.000 1.113 241 F CA 0.962 59.011 58.000 0.082 0.000 1.218 241 F CB -0.796 38.250 39.000 0.076 0.000 0.984 241 F HN 0.148 nan 8.300 nan 0.000 0.472 242 L N 0.446 121.571 121.223 -0.162 0.000 2.042 242 L HA -0.182 4.139 4.340 -0.033 0.000 0.210 242 L C 2.264 179.022 176.870 -0.187 0.000 1.076 242 L CA 2.604 57.294 54.840 -0.251 0.000 0.749 242 L CB -1.461 40.618 42.059 0.034 0.000 0.893 242 L HN 0.260 nan 8.230 nan 0.000 0.432 243 T N -0.989 113.528 114.554 -0.061 0.000 2.652 243 T HA -0.200 4.130 4.350 -0.033 0.000 0.267 243 T C 1.725 176.414 174.700 -0.017 0.000 1.039 243 T CA 2.254 64.346 62.100 -0.013 0.000 1.153 243 T CB -0.677 68.201 68.868 0.017 0.000 0.863 243 T HN 0.699 nan 8.240 nan 0.000 0.428 244 T N 0.461 115.011 114.554 -0.008 0.000 2.985 244 T HA 0.248 4.578 4.350 -0.033 0.000 0.266 244 T C 2.244 176.922 174.700 -0.037 0.000 1.076 244 T CA 0.850 62.992 62.100 0.071 0.000 1.135 244 T CB -0.425 68.557 68.868 0.190 0.000 0.890 244 T HN 0.318 nan 8.240 nan 0.000 0.480 245 A N 1.831 124.493 122.820 -0.263 0.000 1.933 245 A HA 0.169 4.470 4.320 -0.033 0.000 0.218 245 A C 2.381 179.887 177.584 -0.130 0.000 1.175 245 A CA 1.180 53.037 52.037 -0.299 0.000 0.628 245 A CB -0.909 17.665 19.000 -0.711 0.000 0.814 245 A HN 0.534 nan 8.150 nan 0.000 0.444 246 L N -0.608 120.554 121.223 -0.102 0.000 2.083 246 L HA -0.174 4.146 4.340 -0.033 0.000 0.209 246 L C 2.439 179.311 176.870 0.003 0.000 1.083 246 L CA 1.082 55.904 54.840 -0.029 0.000 0.752 246 L CB -0.515 41.547 42.059 0.005 0.000 0.899 246 L HN 0.388 nan 8.230 nan 0.000 0.433 247 I N -0.810 119.775 120.570 0.026 0.000 2.142 247 I HA -0.287 3.863 4.170 -0.033 0.000 0.240 247 I C 2.636 178.788 176.117 0.058 0.000 1.078 247 I CA 1.255 62.593 61.300 0.064 0.000 1.343 247 I CB -0.315 37.764 38.000 0.132 0.000 1.046 247 I HN 0.154 nan 8.210 nan 0.000 0.405 248 S N 0.817 116.548 115.700 0.051 0.000 2.374 248 S HA -0.201 4.249 4.470 -0.033 0.000 0.227 248 S C 1.885 176.504 174.600 0.031 0.000 1.037 248 S CA 1.433 59.661 58.200 0.047 0.000 1.024 248 S CB -0.437 62.789 63.200 0.043 0.000 0.861 248 S HN 0.293 nan 8.310 nan 0.000 0.456 249 L N 1.726 122.959 121.223 0.016 0.000 2.027 249 L HA 0.089 4.409 4.340 -0.033 0.000 0.206 249 L C 1.946 178.827 176.870 0.018 0.000 1.074 249 L CA 1.525 56.374 54.840 0.014 0.000 0.745 249 L CB -0.663 41.398 42.059 0.004 0.000 0.898 249 L HN 0.262 nan 8.230 nan 0.000 0.433 250 I N -0.535 120.045 120.570 0.018 0.000 2.264 250 I HA -0.284 3.867 4.170 -0.033 0.000 0.248 250 I C 1.988 178.120 176.117 0.025 0.000 1.111 250 I CA 0.915 62.227 61.300 0.019 0.000 1.382 250 I CB -0.326 37.688 38.000 0.022 0.000 1.060 250 I HN 0.386 nan 8.210 nan 0.000 0.418 251 Q N 0.878 120.698 119.800 0.034 0.000 2.482 251 Q HA 0.030 4.350 4.340 -0.033 0.000 0.209 251 Q C 0.266 176.284 176.000 0.031 0.000 0.961 251 Q CA 0.673 56.498 55.803 0.036 0.000 0.945 251 Q CB 0.037 28.804 28.738 0.049 0.000 1.012 251 Q HN 0.500 nan 8.270 nan 0.000 0.515 252 R N 0.284 120.800 120.500 0.026 0.000 2.564 252 R HA 0.212 4.532 4.340 -0.033 0.000 0.282 252 R C -1.951 174.361 176.300 0.020 0.000 1.573 252 R CA -1.494 54.620 56.100 0.024 0.000 1.588 252 R CB 0.950 31.264 30.300 0.025 0.000 1.154 252 R HN -0.086 nan 8.270 nan 0.000 0.606 253 P HA -0.236 nan 4.420 nan 0.000 0.218 253 P C 1.203 178.513 177.300 0.016 0.000 1.148 253 P CA 1.095 64.202 63.100 0.013 0.000 0.822 253 P CB 0.342 32.048 31.700 0.009 0.000 0.784 254 Q N -0.726 119.085 119.800 0.019 0.000 2.050 254 Q HA -0.180 4.140 4.340 -0.033 0.000 0.202 254 Q C 1.999 178.015 176.000 0.026 0.000 0.980 254 Q CA 1.201 57.017 55.803 0.022 0.000 0.840 254 Q CB -0.647 28.102 28.738 0.019 0.000 0.898 254 Q HN 0.100 nan 8.270 nan 0.000 0.424 255 L N 1.118 122.355 121.223 0.025 0.000 2.017 255 L HA -0.179 4.141 4.340 -0.033 0.000 0.208 255 L C 2.526 179.417 176.870 0.034 0.000 1.073 255 L CA 1.873 56.730 54.840 0.027 0.000 0.745 255 L CB -0.639 41.434 42.059 0.024 0.000 0.894 255 L HN 0.171 nan 8.230 nan 0.000 0.432 256 R N -0.560 119.958 120.500 0.030 0.000 2.103 256 R HA -0.212 4.108 4.340 -0.033 0.000 0.242 256 R C 1.941 178.276 176.300 0.059 0.000 1.142 256 R CA 1.950 58.070 56.100 0.033 0.000 0.960 256 R CB -0.330 29.977 30.300 0.013 0.000 0.858 256 R HN 0.483 nan 8.270 nan 0.000 0.439 257 N N 0.879 119.610 118.700 0.052 0.000 2.142 257 N HA -0.159 4.561 4.740 -0.033 0.000 0.186 257 N C 1.705 177.277 175.510 0.103 0.000 1.023 257 N CA 0.897 53.996 53.050 0.082 0.000 0.852 257 N CB -0.407 38.112 38.487 0.053 0.000 0.998 257 N HN 0.177 nan 8.380 nan 0.000 0.424 258 L N 1.272 122.534 121.223 0.064 0.000 2.017 258 L HA -0.034 4.287 4.340 -0.033 0.000 0.208 258 L C 1.952 178.851 176.870 0.048 0.000 1.073 258 L CA 1.401 56.270 54.840 0.049 0.000 0.745 258 L CB -0.626 41.453 42.059 0.034 0.000 0.894 258 L HN 0.101 nan 8.230 nan 0.000 0.432 259 L N -1.118 120.139 121.223 0.057 0.000 2.131 259 L HA -0.236 4.085 4.340 -0.033 0.000 0.210 259 L C 2.678 179.586 176.870 0.065 0.000 1.092 259 L CA 1.457 56.328 54.840 0.052 0.000 0.759 259 L CB -1.055 41.035 42.059 0.052 0.000 0.903 259 L HN 0.530 nan 8.230 nan 0.000 0.435 260 H N 0.100 119.171 119.070 0.002 0.000 2.353 260 H HA -0.194 4.343 4.556 -0.033 0.000 0.300 260 H C 2.200 177.528 175.328 0.000 0.000 1.090 260 H CA 1.952 57.999 56.048 -0.002 0.000 1.327 260 H CB 0.459 30.218 29.762 -0.004 0.000 1.383 260 H HN 0.240 nan 8.280 nan 0.000 0.508 261 E N 0.958 121.118 120.200 -0.067 0.000 2.107 261 E HA -0.032 4.298 4.350 -0.033 0.000 0.191 261 E C 0.389 176.934 176.600 -0.092 0.000 0.982 261 E CA 0.684 57.019 56.400 -0.108 0.000 0.809 261 E CB 0.104 29.804 29.700 -0.000 0.000 0.756 261 E HN 0.563 nan 8.360 nan 0.000 0.459 262 K N 0.172 120.544 120.400 -0.047 0.000 2.842 262 K HA 0.275 4.576 4.320 -0.033 0.000 0.176 262 K C -2.431 174.158 176.600 -0.018 0.000 1.080 262 K CA -1.522 54.748 56.287 -0.029 0.000 0.954 262 K CB 1.899 34.394 32.500 -0.008 0.000 1.203 262 K HN 0.127 nan 8.250 nan 0.000 0.611 263 P HA -0.227 nan 4.420 nan 0.000 0.225 263 P C 1.042 178.344 177.300 0.004 0.000 1.148 263 P CA 1.047 64.140 63.100 -0.012 0.000 0.779 263 P CB 0.237 31.921 31.700 -0.027 0.000 0.780 264 E N 0.591 120.792 120.200 0.002 0.000 2.333 264 E HA -0.134 4.196 4.350 -0.033 0.000 0.198 264 E C 1.542 178.154 176.600 0.021 0.000 1.007 264 E CA 0.879 57.286 56.400 0.011 0.000 0.845 264 E CB -1.100 28.605 29.700 0.007 0.000 0.766 264 E HN 0.330 nan 8.360 nan 0.000 0.507 265 L N 0.547 121.782 121.223 0.020 0.000 2.599 265 L HA 0.128 4.449 4.340 -0.033 0.000 0.230 265 L C 2.372 179.265 176.870 0.038 0.000 1.141 265 L CA -0.017 54.840 54.840 0.028 0.000 0.877 265 L CB -0.275 41.799 42.059 0.024 0.000 1.009 265 L HN 0.027 nan 8.230 nan 0.000 0.447 266 I N 0.709 121.303 120.570 0.040 0.000 2.226 266 I HA -0.195 3.955 4.170 -0.033 0.000 0.245 266 I C -0.236 175.922 176.117 0.068 0.000 1.100 266 I CA 1.414 62.745 61.300 0.051 0.000 1.374 266 I CB -1.245 36.783 38.000 0.047 0.000 1.057 266 I HN 0.220 nan 8.210 nan 0.000 0.413 267 P HA -0.194 nan 4.420 nan 0.000 0.215 267 P C 1.503 178.857 177.300 0.090 0.000 1.157 267 P CA 1.905 65.057 63.100 0.086 0.000 0.868 267 P CB -0.024 31.722 31.700 0.076 0.000 0.788 268 A N -0.304 122.559 122.820 0.071 0.000 1.902 268 A HA -0.071 4.229 4.320 -0.033 0.000 0.217 268 A C 2.491 180.111 177.584 0.061 0.000 1.181 268 A CA 2.034 54.111 52.037 0.066 0.000 0.623 268 A CB -1.879 17.152 19.000 0.050 0.000 0.818 268 A HN 0.276 nan 8.150 nan 0.000 0.443 269 G N -0.498 108.336 108.800 0.057 0.000 2.421 269 G HA2 -0.134 3.806 3.960 -0.033 0.000 0.216 269 G HA3 -0.134 3.806 3.960 -0.033 0.000 0.216 269 G C 1.503 176.449 174.900 0.076 0.000 1.171 269 G CA 1.250 46.382 45.100 0.053 0.000 0.775 269 G HN 0.318 nan 8.290 nan 0.000 0.543 270 V N 0.613 120.593 119.914 0.109 0.000 2.407 270 V HA -0.144 3.957 4.120 -0.033 0.000 0.248 270 V C 2.682 178.873 176.094 0.161 0.000 1.055 270 V CA 2.211 64.618 62.300 0.179 0.000 1.049 270 V CB -0.300 31.650 31.823 0.212 0.000 0.662 270 V HN 0.368 nan 8.190 nan 0.000 0.455 271 E N 0.051 120.324 120.200 0.121 0.000 2.110 271 E HA -0.186 4.145 4.350 -0.033 0.000 0.193 271 E C 2.279 178.863 176.600 -0.026 0.000 0.988 271 E CA 1.098 57.560 56.400 0.104 0.000 0.804 271 E CB -0.139 29.660 29.700 0.165 0.000 0.745 271 E HN 0.497 nan 8.360 nan 0.000 0.458 272 E N -0.172 120.014 120.200 -0.022 0.000 2.107 272 E HA -0.101 4.229 4.350 -0.033 0.000 0.191 272 E C 2.221 178.759 176.600 -0.103 0.000 0.982 272 E CA 0.534 56.873 56.400 -0.102 0.000 0.809 272 E CB -0.139 29.522 29.700 -0.066 0.000 0.756 272 E HN 0.340 nan 8.360 nan 0.000 0.459 273 L N 0.405 121.637 121.223 0.014 0.000 2.083 273 L HA -0.165 4.155 4.340 -0.033 0.000 0.209 273 L C 2.557 179.548 176.870 0.202 0.000 1.083 273 L CA 0.689 55.596 54.840 0.111 0.000 0.752 273 L CB -0.379 41.777 42.059 0.161 0.000 0.899 273 L HN 0.100 nan 8.230 nan 0.000 0.433 274 L N -0.582 120.666 121.223 0.043 0.000 2.017 274 L HA -0.242 4.078 4.340 -0.033 0.000 0.208 274 L C 2.859 179.398 176.870 -0.552 0.000 1.073 274 L CA 1.323 55.907 54.840 -0.426 0.000 0.745 274 L CB -0.489 41.129 42.059 -0.734 0.000 0.894 274 L HN 0.235 nan 8.230 nan 0.000 0.432 275 R N 1.010 121.123 120.500 -0.646 0.000 2.091 275 R HA -0.194 4.127 4.340 -0.033 0.000 0.238 275 R C 2.105 178.163 176.300 -0.403 0.000 1.136 275 R CA 2.035 57.777 56.100 -0.597 0.000 0.959 275 R CB -0.354 29.575 30.300 -0.619 0.000 0.856 275 R HN 0.558 nan 8.270 nan 0.000 0.437 276 I N -0.369 120.019 120.570 -0.304 0.000 3.735 276 I HA 0.106 4.256 4.170 -0.033 0.000 0.310 276 I C -0.236 175.995 176.117 0.191 0.000 1.270 276 I CA -0.499 60.677 61.300 -0.206 0.000 1.207 276 I CB -0.519 37.370 38.000 -0.186 0.000 1.013 276 I HN 0.041 nan 8.210 nan 0.000 0.452 277 N N 1.720 120.495 118.700 0.125 0.000 2.513 277 N HA 0.164 4.884 4.740 -0.033 0.000 0.268 277 N C -0.005 175.634 175.510 0.215 0.000 1.180 277 N CA -0.281 52.901 53.050 0.219 0.000 0.948 277 N CB 0.959 39.647 38.487 0.334 0.000 1.083 277 N HN 0.343 nan 8.380 nan 0.000 0.455 278 L N 2.061 123.398 121.223 0.190 0.000 2.872 278 L HA 0.154 4.474 4.340 -0.033 0.000 0.245 278 L C 1.777 178.737 176.870 0.150 0.000 1.211 278 L CA -0.258 54.659 54.840 0.129 0.000 1.013 278 L CB -0.389 41.682 42.059 0.019 0.000 1.326 278 L HN 0.833 nan 8.230 nan 0.000 0.525 279 S N -0.108 115.727 115.700 0.225 0.000 2.382 279 S HA -0.106 4.344 4.470 -0.033 0.000 0.228 279 S C 0.691 175.384 174.600 0.154 0.000 1.027 279 S CA 0.585 58.916 58.200 0.218 0.000 0.991 279 S CB -0.385 62.975 63.200 0.268 0.000 0.823 279 S HN 0.190 nan 8.310 nan 0.000 0.469 280 F N 2.084 122.050 119.950 0.026 0.000 2.471 280 F HA 0.582 5.088 4.527 -0.036 0.000 0.365 280 F C 1.411 177.206 175.800 -0.008 0.000 1.095 280 F CA -0.536 57.462 58.000 -0.005 0.000 1.174 280 F CB 0.734 39.716 39.000 -0.031 0.000 1.105 280 F HN 0.224 nan 8.300 nan 0.000 0.535 281 A N 2.343 125.191 122.820 0.047 0.000 2.072 281 A HA 0.044 4.344 4.320 -0.033 0.000 0.216 281 A C 0.442 178.026 177.584 0.001 0.000 1.156 281 A CA 0.717 52.771 52.037 0.028 0.000 0.701 281 A CB -0.245 18.772 19.000 0.029 0.000 0.816 281 A HN 0.591 nan 8.150 nan 0.000 0.458 282 D N -1.367 119.047 120.400 0.024 0.000 2.490 282 D HA 0.453 5.074 4.640 -0.033 0.000 0.232 282 D C 0.193 176.508 176.300 0.026 0.000 1.053 282 D CA -0.082 53.910 54.000 -0.014 0.000 0.914 282 D CB 1.364 42.150 40.800 -0.023 0.000 1.431 282 D HN 0.146 nan 8.370 nan 0.000 0.483 283 G N 0.242 109.021 108.800 -0.035 0.000 2.559 283 G HA2 0.266 4.206 3.960 -0.033 0.000 0.235 283 G HA3 0.266 4.206 3.960 -0.033 0.000 0.235 283 G C 0.318 175.222 174.900 0.006 0.000 1.266 283 G CA -0.398 44.688 45.100 -0.024 0.000 0.847 283 G HN 0.370 nan 8.290 nan 0.000 0.583 284 L N 3.337 124.555 121.223 -0.009 0.000 2.418 284 L HA 0.208 4.529 4.340 -0.033 0.000 0.274 284 L C -1.646 175.214 176.870 -0.017 0.000 1.135 284 L CA -1.399 53.438 54.840 -0.005 0.000 0.870 284 L CB 0.831 42.862 42.059 -0.047 0.000 1.154 284 L HN 0.357 nan 8.230 nan 0.000 0.462 285 P HA 0.380 nan 4.420 nan 0.000 0.288 285 P C -0.965 176.336 177.300 0.001 0.000 1.267 285 P CA -0.622 62.472 63.100 -0.009 0.000 0.815 285 P CB 1.595 33.286 31.700 -0.015 0.000 0.989 286 R N 1.840 122.359 120.500 0.032 0.000 2.698 286 R HA 0.562 4.882 4.340 -0.033 0.000 0.275 286 R C -1.058 175.323 176.300 0.135 0.000 1.001 286 R CA -1.132 55.020 56.100 0.087 0.000 0.896 286 R CB 1.646 32.022 30.300 0.127 0.000 1.218 286 R HN 0.427 nan 8.270 nan 0.000 0.462 287 L N 1.416 122.724 121.223 0.142 0.000 2.313 287 L HA 0.584 4.904 4.340 -0.033 0.000 0.283 287 L C -0.187 176.783 176.870 0.166 0.000 1.013 287 L CA -0.328 54.596 54.840 0.140 0.000 0.816 287 L CB 1.700 43.803 42.059 0.074 0.000 1.236 287 L HN 0.834 nan 8.230 nan 0.000 0.419 288 A N 2.364 125.303 122.820 0.199 0.000 2.492 288 A HA 0.378 4.679 4.320 -0.033 0.000 0.254 288 A C 0.994 178.566 177.584 -0.020 0.000 1.091 288 A CA 0.488 52.560 52.037 0.059 0.000 0.768 288 A CB -0.122 18.940 19.000 0.103 0.000 1.028 288 A HN 0.876 nan 8.150 nan 0.000 0.498 289 T N -0.845 113.647 114.554 -0.103 0.000 3.105 289 T HA 0.579 4.909 4.350 -0.033 0.000 0.253 289 T C 0.344 174.991 174.700 -0.089 0.000 1.047 289 T CA 0.549 62.606 62.100 -0.071 0.000 0.944 289 T CB -0.260 68.573 68.868 -0.059 0.000 1.016 289 T HN 1.690 nan 8.240 nan 0.000 0.544 290 A N 0.530 123.272 122.820 -0.130 0.000 2.599 290 A HA 0.618 4.919 4.320 -0.033 0.000 0.290 290 A C -1.873 175.645 177.584 -0.110 0.000 1.101 290 A CA -0.951 51.018 52.037 -0.113 0.000 0.674 290 A CB 0.779 19.698 19.000 -0.135 0.000 1.277 290 A HN 0.177 nan 8.150 nan 0.000 0.419 291 D N 0.870 121.227 120.400 -0.073 0.000 2.317 291 D HA 0.551 5.171 4.640 -0.033 0.000 0.252 291 D C -0.657 175.597 176.300 -0.078 0.000 1.174 291 D CA 0.889 54.857 54.000 -0.053 0.000 0.866 291 D CB 0.581 41.364 40.800 -0.027 0.000 1.127 291 D HN 0.395 nan 8.370 nan 0.000 0.467 292 I N 1.791 122.318 120.570 -0.072 0.000 2.534 292 I HA 0.099 4.249 4.170 -0.033 0.000 0.288 292 I C -0.206 175.914 176.117 0.004 0.000 1.077 292 I CA -1.024 60.240 61.300 -0.059 0.000 1.051 292 I CB 2.145 40.041 38.000 -0.173 0.000 1.234 292 I HN 0.007 nan 8.210 nan 0.000 0.425 293 Q N 4.947 124.742 119.800 -0.008 0.000 2.293 293 Q HA 0.408 4.729 4.340 -0.033 0.000 0.263 293 Q C -1.291 174.709 176.000 0.000 0.000 1.002 293 Q CA 0.093 55.881 55.803 -0.025 0.000 0.910 293 Q CB 1.069 29.791 28.738 -0.027 0.000 1.185 293 Q HN 0.492 nan 8.270 nan 0.000 0.401 294 V N 5.469 125.351 119.914 -0.053 0.000 2.380 294 V HA 0.643 4.743 4.120 -0.033 0.000 0.286 294 V C 0.797 176.831 176.094 -0.100 0.000 1.015 294 V CA 0.042 62.303 62.300 -0.066 0.000 0.834 294 V CB 0.436 32.191 31.823 -0.112 0.000 1.009 294 V HN 1.054 nan 8.190 nan 0.000 0.428 295 G N 4.870 113.634 108.800 -0.059 0.000 2.611 295 G HA2 -0.289 3.651 3.960 -0.033 0.000 0.301 295 G HA3 -0.289 3.651 3.960 -0.033 0.000 0.301 295 G C 0.401 175.265 174.900 -0.061 0.000 1.233 295 G CA 0.698 45.769 45.100 -0.050 0.000 0.993 295 G HN 0.620 nan 8.290 nan 0.000 0.553 296 D N 0.424 120.787 120.400 -0.062 0.000 2.336 296 D HA 0.281 4.901 4.640 -0.033 0.000 0.229 296 D C 0.708 176.947 176.300 -0.102 0.000 1.061 296 D CA 0.618 54.583 54.000 -0.058 0.000 0.875 296 D CB 0.366 41.149 40.800 -0.029 0.000 0.904 296 D HN 0.298 nan 8.370 nan 0.000 0.525 297 V N 1.605 121.407 119.914 -0.186 0.000 2.495 297 V HA 0.198 4.298 4.120 -0.033 0.000 0.298 297 V C -0.242 175.681 176.094 -0.285 0.000 1.031 297 V CA -1.022 61.083 62.300 -0.325 0.000 0.871 297 V CB 2.436 33.841 31.823 -0.698 0.000 0.988 297 V HN -0.098 nan 8.190 nan 0.000 0.432 298 L N 6.999 128.095 121.223 -0.212 0.000 2.312 298 L HA 0.432 4.752 4.340 -0.033 0.000 0.287 298 L C -0.064 176.701 176.870 -0.175 0.000 1.091 298 L CA 0.418 55.173 54.840 -0.141 0.000 0.846 298 L CB 0.923 42.944 42.059 -0.063 0.000 1.219 298 L HN 0.464 nan 8.230 nan 0.000 0.439 299 V N 6.075 125.873 119.914 -0.192 0.000 2.614 299 V HA 0.372 4.472 4.120 -0.033 0.000 0.291 299 V C 0.643 176.759 176.094 0.038 0.000 1.049 299 V CA -0.599 61.630 62.300 -0.118 0.000 1.038 299 V CB 0.681 32.488 31.823 -0.028 0.000 0.980 299 V HN 0.613 nan 8.190 nan 0.000 0.481 300 R N 3.114 123.691 120.500 0.129 0.000 2.486 300 R HA 0.340 4.660 4.340 -0.033 0.000 0.286 300 R C 0.067 176.421 176.300 0.090 0.000 0.999 300 R CA -0.964 55.194 56.100 0.096 0.000 0.993 300 R CB 0.770 31.139 30.300 0.115 0.000 1.084 300 R HN 0.677 nan 8.270 nan 0.000 0.487 301 K N 0.443 120.866 120.400 0.039 0.000 2.530 301 K HA -0.051 4.249 4.320 -0.033 0.000 0.280 301 K C 0.677 177.307 176.600 0.050 0.000 1.004 301 K CA 1.569 57.870 56.287 0.024 0.000 1.071 301 K CB 0.037 32.538 32.500 0.001 0.000 0.876 301 K HN 0.793 nan 8.250 nan 0.000 0.487 302 G N 2.695 111.527 108.800 0.054 0.000 2.195 302 G HA2 -0.250 3.690 3.960 -0.033 0.000 0.246 302 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.246 302 G C -0.273 174.677 174.900 0.083 0.000 0.984 302 G CA 0.219 45.353 45.100 0.057 0.000 0.633 302 G HN 0.682 nan 8.290 nan 0.000 0.525 303 E N -0.242 120.040 120.200 0.135 0.000 2.349 303 E HA 0.549 4.879 4.350 -0.033 0.000 0.265 303 E C -0.180 176.538 176.600 0.196 0.000 1.064 303 E CA -0.816 55.693 56.400 0.181 0.000 0.886 303 E CB 1.723 31.617 29.700 0.324 0.000 1.036 303 E HN 0.219 nan 8.360 nan 0.000 0.413 304 L N 2.867 124.175 121.223 0.142 0.000 2.292 304 L HA 0.288 4.608 4.340 -0.033 0.000 0.284 304 L C -1.130 175.841 176.870 0.169 0.000 1.065 304 L CA -0.341 54.567 54.840 0.113 0.000 0.806 304 L CB 1.310 43.388 42.059 0.030 0.000 1.175 304 L HN 0.230 nan 8.230 nan 0.000 0.431 305 V N 6.273 126.275 119.914 0.148 0.000 2.604 305 V HA 0.491 4.592 4.120 -0.033 0.000 0.305 305 V C -0.330 175.777 176.094 0.021 0.000 1.043 305 V CA -0.633 61.733 62.300 0.108 0.000 0.888 305 V CB 1.810 33.627 31.823 -0.010 0.000 0.995 305 V HN 0.597 nan 8.190 nan 0.000 0.429 306 L N 4.619 125.847 121.223 0.008 0.000 2.343 306 L HA 0.558 4.878 4.340 -0.033 0.000 0.278 306 L C -0.685 176.159 176.870 -0.043 0.000 0.996 306 L CA -0.769 54.056 54.840 -0.024 0.000 0.831 306 L CB 2.013 44.051 42.059 -0.034 0.000 1.232 306 L HN 0.358 nan 8.230 nan 0.000 0.413 307 V N 4.672 124.550 119.914 -0.061 0.000 2.353 307 V HA 0.153 4.254 4.120 -0.033 0.000 0.264 307 V C 0.136 176.195 176.094 -0.059 0.000 1.049 307 V CA -0.378 61.877 62.300 -0.076 0.000 0.896 307 V CB 1.403 33.166 31.823 -0.100 0.000 1.025 307 V HN 0.438 nan 8.190 nan 0.000 0.475 308 L N 6.165 127.365 121.223 -0.040 0.000 2.342 308 L HA 0.280 4.600 4.340 -0.033 0.000 0.285 308 L C 1.063 177.931 176.870 -0.002 0.000 1.095 308 L CA 0.624 55.450 54.840 -0.023 0.000 0.843 308 L CB 0.407 42.462 42.059 -0.006 0.000 1.201 308 L HN 0.557 nan 8.230 nan 0.000 0.445 309 L N 3.586 124.800 121.223 -0.016 0.000 2.046 309 L HA -0.151 4.169 4.340 -0.033 0.000 0.208 309 L C 2.256 179.183 176.870 0.094 0.000 1.077 309 L CA 1.342 56.176 54.840 -0.011 0.000 0.747 309 L CB -0.524 41.476 42.059 -0.097 0.000 0.896 309 L HN 0.775 nan 8.230 nan 0.000 0.432 310 E N 0.682 120.957 120.200 0.125 0.000 2.268 310 E HA -0.142 4.189 4.350 -0.033 0.000 0.195 310 E C 2.003 178.764 176.600 0.268 0.000 0.995 310 E CA 1.258 57.809 56.400 0.252 0.000 0.836 310 E CB -0.448 29.310 29.700 0.097 0.000 0.763 310 E HN 0.427 nan 8.360 nan 0.000 0.491 311 G N 1.783 110.679 108.800 0.161 0.000 2.459 311 G HA2 -0.231 3.710 3.960 -0.033 0.000 0.217 311 G HA3 -0.231 3.710 3.960 -0.033 0.000 0.217 311 G C 1.818 176.852 174.900 0.223 0.000 1.183 311 G CA 1.720 46.919 45.100 0.164 0.000 0.776 311 G HN 0.485 nan 8.290 nan 0.000 0.552 312 A N 1.097 124.032 122.820 0.191 0.000 1.873 312 A HA -0.060 4.241 4.320 -0.033 0.000 0.215 312 A C 2.234 180.096 177.584 0.463 0.000 1.186 312 A CA 1.855 54.041 52.037 0.249 0.000 0.616 312 A CB -0.411 18.616 19.000 0.045 0.000 0.823 312 A HN 0.343 nan 8.150 nan 0.000 0.442 313 N N -1.202 117.747 118.700 0.415 0.000 2.457 313 N HA 0.009 4.730 4.740 -0.033 0.000 0.180 313 N C 0.270 175.930 175.510 0.250 0.000 1.050 313 N CA 0.809 54.094 53.050 0.391 0.000 0.906 313 N CB -0.249 38.338 38.487 0.166 0.000 0.968 313 N HN 0.473 nan 8.380 nan 0.000 0.445 314 F N 0.387 120.474 119.950 0.228 0.000 2.647 314 F HA 0.187 4.695 4.527 -0.032 0.000 0.300 314 F C 0.588 176.511 175.800 0.205 0.000 1.106 314 F CA -0.944 57.164 58.000 0.180 0.000 1.313 314 F CB 0.164 39.227 39.000 0.104 0.000 1.007 314 F HN -0.234 nan 8.300 nan 0.000 0.536 315 D N 2.928 123.566 120.400 0.397 0.000 2.338 315 D HA 0.064 4.684 4.640 -0.033 0.000 0.255 315 D C -1.523 174.908 176.300 0.218 0.000 1.237 315 D CA -2.119 52.047 54.000 0.278 0.000 0.883 315 D CB 1.406 42.368 40.800 0.270 0.000 1.087 315 D HN 0.045 nan 8.370 nan 0.000 0.485 316 P HA -0.088 nan 4.420 nan 0.000 0.226 316 P C 0.878 178.208 177.300 0.050 0.000 1.153 316 P CA 0.485 63.653 63.100 0.114 0.000 0.777 316 P CB 0.445 32.202 31.700 0.095 0.000 0.794 317 E N -1.276 118.949 120.200 0.041 0.000 2.274 317 E HA -0.168 4.162 4.350 -0.033 0.000 0.194 317 E C 1.866 178.411 176.600 -0.093 0.000 0.996 317 E CA 1.086 57.481 56.400 -0.008 0.000 0.840 317 E CB -0.999 28.714 29.700 0.021 0.000 0.772 317 E HN 0.606 nan 8.360 nan 0.000 0.491 318 H N -2.086 116.822 119.070 -0.271 0.000 2.615 318 H HA 0.344 4.881 4.556 -0.032 0.000 0.275 318 H C -0.144 174.781 175.328 -0.672 0.000 0.981 318 H CA 0.321 55.989 56.048 -0.632 0.000 1.252 318 H CB 0.576 29.626 29.762 -1.187 0.000 1.447 318 H HN 0.205 nan 8.280 nan 0.000 0.498 319 F N 2.062 121.975 119.950 -0.061 0.000 2.564 319 F HA 0.354 4.861 4.527 -0.034 0.000 0.368 319 F C -2.447 173.325 175.800 -0.046 0.000 1.127 319 F CA -2.611 55.347 58.000 -0.070 0.000 1.170 319 F CB 1.416 40.406 39.000 -0.016 0.000 1.397 319 F HN -0.004 nan 8.300 nan 0.000 0.493 320 P HA -0.065 nan 4.420 nan 0.000 0.267 320 P C 0.098 177.437 177.300 0.066 0.000 1.200 320 P CA 0.322 63.456 63.100 0.057 0.000 0.772 320 P CB 0.447 32.155 31.700 0.014 0.000 0.855 321 N N 2.251 120.986 118.700 0.059 0.000 2.688 321 N HA -0.139 4.581 4.740 -0.033 0.000 0.258 321 N C -1.347 174.193 175.510 0.050 0.000 1.016 321 N CA 0.316 53.398 53.050 0.053 0.000 0.747 321 N CB -0.763 37.745 38.487 0.035 0.000 0.895 321 N HN 0.292 nan 8.380 nan 0.000 0.543 322 P HA -0.066 nan 4.420 nan 0.000 0.219 322 P C 1.381 178.630 177.300 -0.085 0.000 1.146 322 P CA 1.697 64.811 63.100 0.022 0.000 0.808 322 P CB -0.226 31.561 31.700 0.145 0.000 0.779 323 G N -0.759 108.091 108.800 0.084 0.000 2.744 323 G HA2 -0.026 3.914 3.960 -0.033 0.000 0.211 323 G HA3 -0.026 3.914 3.960 -0.033 0.000 0.211 323 G C 0.513 175.438 174.900 0.042 0.000 1.143 323 G CA 0.092 45.276 45.100 0.140 0.000 0.788 323 G HN 0.237 nan 8.290 nan 0.000 0.534 324 S N -0.026 115.673 115.700 -0.003 0.000 2.480 324 S HA 0.455 4.905 4.470 -0.033 0.000 0.286 324 S C 0.027 174.599 174.600 -0.048 0.000 1.180 324 S CA -0.471 57.724 58.200 -0.008 0.000 1.075 324 S CB 1.480 64.684 63.200 0.007 0.000 0.996 324 S HN 0.140 nan 8.310 nan 0.000 0.487 325 I N 3.584 124.133 120.570 -0.034 0.000 2.436 325 I HA 0.129 4.279 4.170 -0.033 0.000 0.289 325 I C 0.277 176.380 176.117 -0.023 0.000 1.083 325 I CA 0.403 61.678 61.300 -0.042 0.000 1.372 325 I CB 0.305 38.292 38.000 -0.021 0.000 1.408 325 I HN 0.557 nan 8.210 nan 0.000 0.516 326 E N 6.923 127.106 120.200 -0.029 0.000 2.216 326 E HA 0.280 4.610 4.350 -0.033 0.000 0.260 326 E C 0.109 176.708 176.600 -0.001 0.000 0.880 326 E CA -0.484 55.911 56.400 -0.008 0.000 0.765 326 E CB 2.043 31.741 29.700 -0.003 0.000 1.174 326 E HN 0.587 nan 8.360 nan 0.000 0.417 327 L N 1.926 123.155 121.223 0.009 0.000 2.591 327 L HA 0.020 4.340 4.340 -0.033 0.000 0.228 327 L C 0.633 177.517 176.870 0.024 0.000 1.133 327 L CA 0.457 55.308 54.840 0.018 0.000 0.880 327 L CB -0.264 41.807 42.059 0.021 0.000 1.033 327 L HN 0.463 nan 8.230 nan 0.000 0.450 328 D N -1.148 119.264 120.400 0.021 0.000 2.696 328 D HA 0.074 4.695 4.640 -0.033 0.000 0.269 328 D C 0.439 176.754 176.300 0.026 0.000 1.319 328 D CA -0.422 53.592 54.000 0.023 0.000 0.826 328 D CB 0.098 40.908 40.800 0.017 0.000 1.086 328 D HN 0.038 nan 8.370 nan 0.000 0.481 329 R N 1.254 121.775 120.500 0.036 0.000 2.641 329 R HA 0.226 4.546 4.340 -0.033 0.000 0.269 329 R C -1.261 175.067 176.300 0.046 0.000 1.074 329 R CA -0.988 55.141 56.100 0.049 0.000 1.133 329 R CB 0.550 30.902 30.300 0.087 0.000 1.029 329 R HN 0.041 nan 8.270 nan 0.000 0.488 330 P HA -0.060 nan 4.420 nan 0.000 0.236 330 P C -0.607 176.706 177.300 0.021 0.000 1.177 330 P CA 1.055 64.161 63.100 0.010 0.000 0.773 330 P CB 0.046 31.733 31.700 -0.022 0.000 0.878 331 N N -0.954 117.780 118.700 0.057 0.000 2.610 331 N HA 0.192 4.912 4.740 -0.033 0.000 0.307 331 N C -1.837 173.825 175.510 0.254 0.000 1.813 331 N CA -1.463 51.645 53.050 0.096 0.000 0.901 331 N CB 0.565 39.024 38.487 -0.045 0.000 1.354 331 N HN -0.043 nan 8.380 nan 0.000 0.491 332 P HA -0.133 nan 4.420 nan 0.000 0.219 332 P C 1.252 178.711 177.300 0.264 0.000 1.150 332 P CA 1.497 64.722 63.100 0.210 0.000 0.814 332 P CB 0.119 31.898 31.700 0.132 0.000 0.787 333 T N -3.541 111.122 114.554 0.182 0.000 3.086 333 T HA 0.070 4.400 4.350 -0.033 0.000 0.250 333 T C 1.563 176.213 174.700 -0.084 0.000 1.074 333 T CA 0.490 62.624 62.100 0.058 0.000 0.988 333 T CB -0.954 67.954 68.868 0.067 0.000 0.988 333 T HN 0.127 nan 8.240 nan 0.000 0.530 334 S N 1.034 116.836 115.700 0.171 0.000 2.607 334 S HA 0.035 4.485 4.470 -0.033 0.000 0.224 334 S C 0.693 175.543 174.600 0.417 0.000 0.969 334 S CA -0.480 57.877 58.200 0.261 0.000 0.927 334 S CB -1.103 62.316 63.200 0.365 0.000 0.772 334 S HN 0.911 nan 8.310 nan 0.000 0.533 335 H N 0.499 119.899 119.070 0.550 0.000 2.730 335 H HA 0.415 4.951 4.556 -0.033 0.000 0.376 335 H C 0.555 176.031 175.328 0.247 0.000 1.299 335 H CA -0.705 55.616 56.048 0.455 0.000 1.447 335 H CB 0.207 30.044 29.762 0.125 0.000 1.493 335 H HN 0.133 nan 8.280 nan 0.000 0.619 336 L N 0.844 122.262 121.223 0.326 0.000 2.872 336 L HA 0.330 4.650 4.340 -0.033 0.000 0.245 336 L C 1.879 178.777 176.870 0.047 0.000 1.211 336 L CA 0.235 55.153 54.840 0.130 0.000 1.013 336 L CB -0.221 41.828 42.059 -0.016 0.000 1.326 336 L HN 0.891 nan 8.230 nan 0.000 0.525 337 A N 0.326 123.230 122.820 0.140 0.000 1.978 337 A HA -0.148 4.152 4.320 -0.033 0.000 0.220 337 A C 1.472 178.735 177.584 -0.536 0.000 1.170 337 A CA 1.645 53.487 52.037 -0.324 0.000 0.636 337 A CB -0.399 18.207 19.000 -0.657 0.000 0.810 337 A HN 0.407 nan 8.150 nan 0.000 0.448 338 F N -0.655 119.222 119.950 -0.121 0.000 2.647 338 F HA 0.446 4.953 4.527 -0.033 0.000 0.300 338 F C 1.557 177.088 175.800 -0.449 0.000 1.106 338 F CA 0.102 57.866 58.000 -0.393 0.000 1.313 338 F CB -0.283 38.352 39.000 -0.608 0.000 1.007 338 F HN 0.458 nan 8.300 nan 0.000 0.536 339 G N 1.194 109.932 108.800 -0.103 0.000 2.593 339 G HA2 -0.111 3.830 3.960 -0.033 0.000 0.237 339 G HA3 -0.111 3.830 3.960 -0.033 0.000 0.237 339 G C -0.706 174.318 174.900 0.207 0.000 1.312 339 G CA -0.338 44.745 45.100 -0.027 0.000 0.896 339 G HN 0.505 nan 8.290 nan 0.000 0.574 340 R N -0.915 119.722 120.500 0.227 0.000 2.725 340 R HA 0.667 4.987 4.340 -0.033 0.000 0.254 340 R C 0.633 177.028 176.300 0.158 0.000 1.076 340 R CA 1.651 57.887 56.100 0.226 0.000 0.940 340 R CB 0.778 31.112 30.300 0.056 0.000 1.260 340 R HN 2.906 nan 8.270 nan 0.000 0.466 341 G N 2.390 111.255 108.800 0.107 0.000 2.499 341 G HA2 -0.355 3.585 3.960 -0.033 0.000 0.232 341 G HA3 -0.355 3.585 3.960 -0.033 0.000 0.232 341 G C 0.378 175.305 174.900 0.045 0.000 1.251 341 G CA 0.561 45.691 45.100 0.052 0.000 0.917 341 G HN 0.743 nan 8.290 nan 0.000 0.580 342 Q N -0.790 118.989 119.800 -0.035 0.000 2.152 342 Q HA -0.104 4.216 4.340 -0.033 0.000 0.206 342 Q C 1.919 177.737 176.000 -0.302 0.000 0.985 342 Q CA 2.716 58.394 55.803 -0.209 0.000 0.863 342 Q CB -0.245 28.280 28.738 -0.355 0.000 0.904 342 Q HN 0.733 nan 8.270 nan 0.000 0.422 343 H N -1.200 117.933 119.070 0.106 0.000 2.487 343 H HA 0.110 4.648 4.556 -0.030 0.000 0.290 343 H C -0.656 174.733 175.328 0.100 0.000 1.081 343 H CA -0.501 55.602 56.048 0.091 0.000 1.116 343 H CB -0.496 29.300 29.762 0.057 0.000 1.560 343 H HN 0.199 nan 8.280 nan 0.000 0.548 344 F N 2.049 122.039 119.950 0.067 0.000 2.635 344 F HA -0.100 4.408 4.527 -0.032 0.000 0.379 344 F C 0.884 176.720 175.800 0.060 0.000 1.094 344 F CA -0.348 57.685 58.000 0.055 0.000 1.300 344 F CB 0.424 39.436 39.000 0.019 0.000 1.035 344 F HN 0.159 nan 8.300 nan 0.000 0.581 345 C N 10.488 129.350 119.300 -0.729 0.000 2.519 345 C HA 0.071 4.512 4.460 -0.033 0.000 0.402 345 C C -0.661 174.168 174.990 -0.268 0.000 1.475 345 C CA -1.092 57.667 59.018 -0.430 0.000 1.504 345 C CB -0.480 27.024 27.740 -0.394 0.000 2.454 345 C HN 0.775 nan 8.230 nan 0.000 0.615 346 P HA 0.070 nan 4.420 nan 0.000 0.233 346 P C 1.004 178.324 177.300 0.034 0.000 1.167 346 P CA 1.462 64.606 63.100 0.073 0.000 0.770 346 P CB 0.011 31.829 31.700 0.196 0.000 0.837 347 G N 0.301 109.074 108.800 -0.046 0.000 3.434 347 G HA2 0.035 3.975 3.960 -0.033 0.000 0.258 347 G HA3 0.035 3.975 3.960 -0.033 0.000 0.258 347 G C 1.409 176.197 174.900 -0.187 0.000 1.128 347 G CA 0.449 45.529 45.100 -0.034 0.000 0.792 347 G HN 0.334 nan 8.290 nan 0.000 0.539 348 S N 1.015 116.448 115.700 -0.446 0.000 2.359 348 S HA -0.096 4.355 4.470 -0.033 0.000 0.224 348 S C 2.596 176.891 174.600 -0.510 0.000 1.035 348 S CA 1.493 59.053 58.200 -1.066 0.000 1.018 348 S CB -0.473 61.954 63.200 -1.288 0.000 0.876 348 S HN 0.480 nan 8.310 nan 0.000 0.448 349 A N 1.633 124.324 122.820 -0.215 0.000 1.902 349 A HA 0.094 4.395 4.320 -0.033 0.000 0.217 349 A C 2.269 179.851 177.584 -0.003 0.000 1.181 349 A CA 1.567 53.566 52.037 -0.064 0.000 0.623 349 A CB -0.882 18.108 19.000 -0.017 0.000 0.818 349 A HN 0.522 nan 8.150 nan 0.000 0.443 350 L N -0.004 121.217 121.223 -0.004 0.000 2.056 350 L HA 0.022 4.342 4.340 -0.033 0.000 0.207 350 L C 2.405 179.339 176.870 0.106 0.000 1.078 350 L CA 2.158 57.022 54.840 0.041 0.000 0.749 350 L CB -0.972 41.096 42.059 0.014 0.000 0.901 350 L HN 0.304 nan 8.230 nan 0.000 0.433 351 G N -0.939 107.926 108.800 0.107 0.000 2.418 351 G HA2 -0.238 3.702 3.960 -0.033 0.000 0.217 351 G HA3 -0.238 3.702 3.960 -0.033 0.000 0.217 351 G C 1.746 176.835 174.900 0.314 0.000 1.158 351 G CA 0.678 45.917 45.100 0.233 0.000 0.771 351 G HN 0.353 nan 8.290 nan 0.000 0.545 352 R N -0.380 120.274 120.500 0.256 0.000 2.083 352 R HA -0.075 4.245 4.340 -0.033 0.000 0.237 352 R C 2.855 179.287 176.300 0.220 0.000 1.137 352 R CA 1.370 57.627 56.100 0.261 0.000 0.951 352 R CB -0.373 30.046 30.300 0.199 0.000 0.851 352 R HN 0.267 nan 8.270 nan 0.000 0.434 353 R N 0.094 120.696 120.500 0.170 0.000 2.081 353 R HA -0.136 4.184 4.340 -0.033 0.000 0.235 353 R C 2.281 178.678 176.300 0.161 0.000 1.131 353 R CA 1.871 58.056 56.100 0.140 0.000 0.960 353 R CB -1.194 29.169 30.300 0.105 0.000 0.856 353 R HN 0.563 nan 8.270 nan 0.000 0.436 354 H N -0.342 118.792 119.070 0.106 0.000 2.319 354 H HA -0.074 4.463 4.556 -0.032 0.000 0.299 354 H C 1.954 177.343 175.328 0.101 0.000 1.092 354 H CA 2.182 58.285 56.048 0.092 0.000 1.302 354 H CB -0.336 29.494 29.762 0.113 0.000 1.373 354 H HN 0.449 nan 8.280 nan 0.000 0.497 355 A N 0.846 123.792 122.820 0.209 0.000 1.897 355 A HA -0.151 4.150 4.320 -0.033 0.000 0.215 355 A C 2.495 180.126 177.584 0.078 0.000 1.181 355 A CA 1.334 53.461 52.037 0.151 0.000 0.620 355 A CB -0.557 18.704 19.000 0.435 0.000 0.821 355 A HN 0.572 nan 8.150 nan 0.000 0.443 356 Q N -0.433 119.439 119.800 0.120 0.000 2.061 356 Q HA -0.157 4.163 4.340 -0.033 0.000 0.204 356 Q C 2.018 178.044 176.000 0.042 0.000 0.984 356 Q CA 1.845 57.700 55.803 0.086 0.000 0.846 356 Q CB -0.356 28.441 28.738 0.098 0.000 0.902 356 Q HN 0.734 nan 8.270 nan 0.000 0.421 357 I N 0.086 120.668 120.570 0.020 0.000 2.252 357 I HA -0.175 3.975 4.170 -0.033 0.000 0.245 357 I C 2.352 178.459 176.117 -0.015 0.000 1.102 357 I CA 1.055 62.355 61.300 -0.000 0.000 1.385 357 I CB -0.610 37.389 38.000 -0.002 0.000 1.064 357 I HN 0.289 nan 8.210 nan 0.000 0.414 358 G N 1.201 109.948 108.800 -0.087 0.000 2.440 358 G HA2 -0.232 3.708 3.960 -0.033 0.000 0.218 358 G HA3 -0.232 3.708 3.960 -0.033 0.000 0.218 358 G C 1.702 176.681 174.900 0.131 0.000 1.154 358 G CA 0.859 45.945 45.100 -0.024 0.000 0.767 358 G HN 0.321 nan 8.290 nan 0.000 0.552 359 I N 0.150 120.753 120.570 0.055 0.000 2.202 359 I HA -0.099 4.051 4.170 -0.033 0.000 0.242 359 I C 2.651 178.792 176.117 0.039 0.000 1.091 359 I CA 1.288 62.618 61.300 0.051 0.000 1.368 359 I CB -0.241 37.781 38.000 0.037 0.000 1.058 359 I HN 0.275 nan 8.210 nan 0.000 0.410 360 E N 1.192 121.413 120.200 0.036 0.000 2.070 360 E HA -0.292 4.038 4.350 -0.033 0.000 0.197 360 E C 2.243 178.854 176.600 0.019 0.000 1.004 360 E CA 1.617 58.034 56.400 0.027 0.000 0.805 360 E CB -0.037 29.676 29.700 0.022 0.000 0.744 360 E HN 0.504 nan 8.360 nan 0.000 0.451 361 A N 0.848 123.681 122.820 0.023 0.000 1.873 361 A HA -0.150 4.151 4.320 -0.033 0.000 0.215 361 A C 2.138 179.687 177.584 -0.058 0.000 1.186 361 A CA 1.262 53.300 52.037 0.002 0.000 0.616 361 A CB -0.668 18.356 19.000 0.040 0.000 0.823 361 A HN 0.377 nan 8.150 nan 0.000 0.442 362 L N -0.161 121.018 121.223 -0.075 0.000 2.046 362 L HA -0.113 4.207 4.340 -0.033 0.000 0.208 362 L C 2.232 179.014 176.870 -0.146 0.000 1.077 362 L CA 1.733 56.439 54.840 -0.223 0.000 0.747 362 L CB -0.387 41.531 42.059 -0.235 0.000 0.896 362 L HN 0.395 nan 8.230 nan 0.000 0.432 363 L N -0.697 120.500 121.223 -0.043 0.000 2.141 363 L HA -0.191 4.129 4.340 -0.033 0.000 0.209 363 L C 2.609 179.545 176.870 0.110 0.000 1.094 363 L CA 1.402 56.259 54.840 0.028 0.000 0.763 363 L CB -0.536 41.585 42.059 0.103 0.000 0.908 363 L HN 0.319 nan 8.230 nan 0.000 0.437 364 K N 0.141 120.586 120.400 0.074 0.000 2.057 364 K HA -0.133 4.168 4.320 -0.033 0.000 0.206 364 K C 2.171 178.773 176.600 0.003 0.000 1.050 364 K CA 1.037 57.373 56.287 0.081 0.000 0.935 364 K CB 0.225 32.739 32.500 0.024 0.000 0.715 364 K HN 0.067 nan 8.250 nan 0.000 0.439 365 K N -0.332 120.015 120.400 -0.087 0.000 2.116 365 K HA 0.034 4.335 4.320 -0.033 0.000 0.203 365 K C 0.714 177.185 176.600 -0.215 0.000 1.052 365 K CA 0.875 57.068 56.287 -0.158 0.000 0.952 365 K CB 0.319 32.678 32.500 -0.235 0.000 0.729 365 K HN 0.244 nan 8.250 nan 0.000 0.446 366 M N 1.538 120.999 119.600 -0.233 0.000 2.952 366 M HA 0.146 4.606 4.480 -0.033 0.000 0.259 366 M C -2.053 174.164 176.300 -0.138 0.000 1.306 366 M CA -1.306 53.856 55.300 -0.229 0.000 0.626 366 M CB 1.631 34.001 32.600 -0.383 0.000 1.423 366 M HN -0.206 nan 8.290 nan 0.000 0.459 367 P HA -0.079 nan 4.420 nan 0.000 0.222 367 P C 1.168 178.354 177.300 -0.190 0.000 1.147 367 P CA 1.284 64.189 63.100 -0.326 0.000 0.790 367 P CB 0.115 31.455 31.700 -0.600 0.000 0.780 368 G N 0.043 108.806 108.800 -0.062 0.000 3.233 368 G HA2 0.087 4.027 3.960 -0.033 0.000 0.227 368 G HA3 0.087 4.027 3.960 -0.033 0.000 0.227 368 G C 0.224 175.158 174.900 0.056 0.000 1.175 368 G CA -0.167 44.932 45.100 -0.000 0.000 0.781 368 G HN 0.249 nan 8.290 nan 0.000 0.542 369 V N 0.776 120.721 119.914 0.052 0.000 2.720 369 V HA 0.317 4.417 4.120 -0.033 0.000 0.307 369 V C -0.561 175.563 176.094 0.050 0.000 1.071 369 V CA 0.392 62.742 62.300 0.084 0.000 1.199 369 V CB 1.338 33.165 31.823 0.006 0.000 0.900 369 V HN 0.324 nan 8.190 nan 0.000 0.494 370 D N 3.861 124.299 120.400 0.064 0.000 2.609 370 D HA 0.343 4.964 4.640 -0.033 0.000 0.239 370 D C -0.699 175.622 176.300 0.035 0.000 1.229 370 D CA -0.604 53.416 54.000 0.033 0.000 0.808 370 D CB 1.478 42.286 40.800 0.014 0.000 1.448 370 D HN 0.539 nan 8.370 nan 0.000 0.433 371 L N 1.243 122.481 121.223 0.024 0.000 2.514 371 L HA 0.333 4.654 4.340 -0.033 0.000 0.280 371 L C 1.285 178.157 176.870 0.003 0.000 1.223 371 L CA 0.044 54.895 54.840 0.018 0.000 0.864 371 L CB 0.652 42.723 42.059 0.019 0.000 1.118 371 L HN 0.619 nan 8.230 nan 0.000 0.494 372 A N 3.294 126.112 122.820 -0.004 0.000 2.348 372 A HA 0.366 4.667 4.320 -0.033 0.000 0.224 372 A C 0.227 177.797 177.584 -0.024 0.000 1.227 372 A CA 0.150 52.172 52.037 -0.026 0.000 0.885 372 A CB 0.153 19.131 19.000 -0.036 0.000 0.933 372 A HN 0.506 nan 8.150 nan 0.000 0.506 373 V N -4.208 115.698 119.914 -0.013 0.000 2.962 373 V HA 0.679 4.779 4.120 -0.033 0.000 0.313 373 V C -3.350 172.745 176.094 0.002 0.000 1.099 373 V CA -2.823 59.471 62.300 -0.011 0.000 0.971 373 V CB 1.312 33.126 31.823 -0.016 0.000 1.028 373 V HN 0.026 nan 8.190 nan 0.000 0.430 374 P HA 0.239 nan 4.420 nan 0.000 0.264 374 P C 0.966 178.286 177.300 0.034 0.000 1.183 374 P CA 0.192 63.303 63.100 0.019 0.000 0.763 374 P CB 0.577 32.288 31.700 0.017 0.000 0.807 375 I N 2.030 122.630 120.570 0.051 0.000 2.315 375 I HA -0.303 3.847 4.170 -0.033 0.000 0.251 375 I C 1.034 177.222 176.117 0.118 0.000 1.125 375 I CA 1.780 63.132 61.300 0.085 0.000 1.392 375 I CB 0.011 38.070 38.000 0.098 0.000 1.065 375 I HN 0.280 nan 8.210 nan 0.000 0.424 376 D N 0.399 120.856 120.400 0.095 0.000 2.309 376 D HA -0.160 4.461 4.640 -0.033 0.000 0.212 376 D C 1.977 178.336 176.300 0.098 0.000 0.968 376 D CA 0.686 54.752 54.000 0.110 0.000 0.882 376 D CB -0.132 40.713 40.800 0.074 0.000 0.918 376 D HN 0.434 nan 8.370 nan 0.000 0.503 377 Q N -0.127 119.707 119.800 0.056 0.000 2.435 377 Q HA 0.080 4.401 4.340 -0.033 0.000 0.207 377 Q C 0.675 176.664 176.000 -0.018 0.000 0.956 377 Q CA 0.045 55.861 55.803 0.020 0.000 0.917 377 Q CB 0.188 28.927 28.738 0.003 0.000 0.997 377 Q HN 0.384 nan 8.270 nan 0.000 0.497 378 L N 1.038 122.245 121.223 -0.028 0.000 2.490 378 L HA 0.050 4.371 4.340 -0.033 0.000 0.274 378 L C 0.070 176.769 176.870 -0.284 0.000 1.201 378 L CA -0.218 54.495 54.840 -0.211 0.000 0.869 378 L CB 0.426 42.298 42.059 -0.313 0.000 1.123 378 L HN -0.212 nan 8.230 nan 0.000 0.484 379 V N 2.347 122.038 119.914 -0.372 0.000 2.333 379 V HA 0.172 4.273 4.120 -0.033 0.000 0.274 379 V C -0.513 175.362 176.094 -0.365 0.000 1.028 379 V CA -0.502 61.656 62.300 -0.237 0.000 0.851 379 V CB 0.690 32.427 31.823 -0.142 0.000 1.000 379 V HN 0.551 nan 8.190 nan 0.000 0.456 380 W N 4.385 125.680 121.300 -0.007 0.000 2.335 380 W HA 0.504 5.144 4.660 -0.034 0.000 0.306 380 W C 0.818 177.327 176.519 -0.016 0.000 1.216 380 W CA -0.521 56.821 57.345 -0.006 0.000 1.237 380 W CB 0.554 30.020 29.460 0.009 0.000 1.243 380 W HN 0.433 nan 8.180 nan 0.000 0.493 381 R N 2.566 123.148 120.500 0.137 0.000 2.522 381 R HA 0.123 4.444 4.340 -0.033 0.000 0.284 381 R C 0.437 176.813 176.300 0.126 0.000 1.032 381 R CA 0.308 56.427 56.100 0.033 0.000 1.049 381 R CB 0.409 30.625 30.300 -0.140 0.000 0.956 381 R HN 0.563 nan 8.270 nan 0.000 0.422 382 T N 1.447 116.057 114.554 0.093 0.000 2.944 382 T HA 0.328 4.659 4.350 -0.033 0.000 0.284 382 T C -0.004 174.779 174.700 0.138 0.000 1.010 382 T CA -0.962 61.206 62.100 0.115 0.000 1.025 382 T CB 1.145 70.062 68.868 0.083 0.000 1.079 382 T HN 0.779 nan 8.240 nan 0.000 0.516 383 R N -0.305 120.270 120.500 0.125 0.000 3.322 383 R HA -0.160 4.160 4.340 -0.033 0.000 0.253 383 R C -1.123 175.299 176.300 0.205 0.000 0.987 383 R CA 0.234 56.404 56.100 0.116 0.000 0.666 383 R CB -2.004 28.344 30.300 0.079 0.000 1.072 383 R HN 0.600 nan 8.270 nan 0.000 0.447 384 F N -0.820 119.137 119.950 0.012 0.000 2.603 384 F HA 0.213 4.720 4.527 -0.032 0.000 0.317 384 F C 1.264 177.064 175.800 -0.001 0.000 1.066 384 F CA -1.005 57.004 58.000 0.015 0.000 0.941 384 F CB 1.601 40.617 39.000 0.026 0.000 1.291 384 F HN -0.109 nan 8.300 nan 0.000 0.472 385 Q N 1.549 121.032 119.800 -0.528 0.000 2.435 385 Q HA 0.104 4.424 4.340 -0.033 0.000 0.207 385 Q C -0.109 175.697 176.000 -0.323 0.000 0.956 385 Q CA 0.670 56.257 55.803 -0.361 0.000 0.917 385 Q CB 0.292 28.817 28.738 -0.355 0.000 0.997 385 Q HN 0.216 nan 8.270 nan 0.000 0.497 386 R N 0.221 120.627 120.500 -0.158 0.000 2.854 386 R HA 0.451 4.771 4.340 -0.033 0.000 0.271 386 R C -0.618 175.841 176.300 0.264 0.000 0.996 386 R CA -0.673 55.446 56.100 0.031 0.000 0.961 386 R CB 1.230 31.566 30.300 0.059 0.000 1.182 386 R HN 0.012 nan 8.270 nan 0.000 0.479 387 R N 2.105 122.728 120.500 0.205 0.000 2.229 387 R HA 0.566 4.886 4.340 -0.033 0.000 0.328 387 R C 0.034 176.575 176.300 0.401 0.000 1.009 387 R CA -0.312 55.962 56.100 0.291 0.000 0.864 387 R CB 0.630 31.026 30.300 0.161 0.000 1.085 387 R HN 0.579 nan 8.270 nan 0.000 0.453 388 I N -0.419 120.414 120.570 0.439 0.000 2.841 388 I HA 0.499 4.649 4.170 -0.033 0.000 0.298 388 I C -2.842 173.196 176.117 -0.132 0.000 1.304 388 I CA -2.988 58.445 61.300 0.221 0.000 1.019 388 I CB 2.866 40.908 38.000 0.071 0.000 1.282 388 I HN 0.354 nan 8.210 nan 0.000 0.432 389 P HA 0.210 nan 4.420 nan 0.000 0.280 389 P C -0.092 176.972 177.300 -0.393 0.000 1.244 389 P CA 0.026 62.616 63.100 -0.850 0.000 0.784 389 P CB 1.439 32.590 31.700 -0.915 0.000 0.913 390 E N 2.344 122.351 120.200 -0.323 0.000 2.077 390 E HA -0.112 4.219 4.350 -0.033 0.000 0.193 390 E C 0.446 176.957 176.600 -0.148 0.000 0.989 390 E CA 1.380 57.664 56.400 -0.193 0.000 0.800 390 E CB 0.138 29.746 29.700 -0.154 0.000 0.746 390 E HN 0.538 nan 8.360 nan 0.000 0.452 391 R N -0.304 120.095 120.500 -0.168 0.000 2.744 391 R HA 0.414 4.734 4.340 -0.033 0.000 0.279 391 R C -1.017 175.201 176.300 -0.138 0.000 0.977 391 R CA -0.771 55.261 56.100 -0.115 0.000 0.906 391 R CB 1.642 31.893 30.300 -0.082 0.000 1.197 391 R HN -0.107 nan 8.270 nan 0.000 0.463 392 L N 3.631 124.804 121.223 -0.084 0.000 2.445 392 L HA 0.474 4.794 4.340 -0.033 0.000 0.252 392 L C -2.635 174.221 176.870 -0.023 0.000 1.105 392 L CA -2.341 52.457 54.840 -0.070 0.000 0.943 392 L CB 1.092 43.121 42.059 -0.051 0.000 1.277 392 L HN 0.399 nan 8.230 nan 0.000 0.465 393 P HA 0.305 nan 4.420 nan 0.000 0.282 393 P C -0.812 176.502 177.300 0.024 0.000 1.274 393 P CA -0.033 63.069 63.100 0.004 0.000 0.770 393 P CB 1.210 32.901 31.700 -0.014 0.000 0.867 394 V N 2.239 122.195 119.914 0.070 0.000 3.074 394 V HA 0.843 4.943 4.120 -0.033 0.000 0.314 394 V C -0.701 175.477 176.094 0.140 0.000 1.117 394 V CA -1.094 61.270 62.300 0.106 0.000 1.014 394 V CB 1.767 33.669 31.823 0.132 0.000 1.057 394 V HN 0.344 nan 8.190 nan 0.000 0.438 395 L N -0.263 121.017 121.223 0.095 0.000 2.250 395 L HA 1.116 5.436 4.340 -0.033 0.000 0.252 395 L C -0.615 176.324 176.870 0.115 0.000 1.054 395 L CA -0.553 54.213 54.840 -0.124 0.000 0.856 395 L CB 1.394 43.290 42.059 -0.271 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