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 3nua_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMVNQLEML YEGKAKKIYA TDKEDMVIVH YKDDATAFNG EKKAQIESKG DATA SEQUENCE VLNNEITSLI FEMLNKEGIK THFVEKLNDR DQLCKKVEIV PLEVIVRNVA DATA SEQUENCE AGSMAKRLGL EEGYELKTTV FELSYKDDSL GDPLINDYHA VGIGATTFEE DATA SEQUENCE LNKIYEITAK VNEILKEAFK KQNINLIDFK LEFGRYNGEI LLADEISPDT DATA SEQUENCE CRFWDATTGE KMDKDRFRRD MGNVINGYRE VLNRLRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.502 175.510 -0.014 0.000 1.280 -1 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 -1 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 0 A N 0.098 122.910 122.820 -0.013 0.000 2.565 0 A HA 0.412 4.724 4.320 -0.013 0.000 0.237 0 A C 0.088 177.661 177.584 -0.020 0.000 1.053 0 A CA 0.313 52.341 52.037 -0.015 0.000 0.755 0 A CB -0.650 18.342 19.000 -0.013 0.000 0.980 0 A HN 0.639 nan 8.150 nan 0.000 0.506 1 M N 3.496 123.083 119.600 -0.022 0.000 2.530 1 M HA 0.522 4.994 4.480 -0.013 0.000 0.307 1 M C -0.129 176.155 176.300 -0.026 0.000 1.161 1 M CA -0.942 54.342 55.300 -0.027 0.000 0.903 1 M CB 1.931 34.513 32.600 -0.029 0.000 1.711 1 M HN 0.838 nan 8.290 nan 0.000 0.451 2 V N 1.869 121.765 119.914 -0.030 0.000 3.083 2 V HA 0.105 4.217 4.120 -0.013 0.000 0.303 2 V C -0.384 175.693 176.094 -0.029 0.000 1.151 2 V CA -0.248 62.036 62.300 -0.027 0.000 1.275 2 V CB -0.284 31.521 31.823 -0.030 0.000 0.950 2 V HN 0.873 nan 8.190 nan 0.000 0.506 3 N N 2.523 121.208 118.700 -0.024 0.000 2.408 3 N HA 0.271 5.003 4.740 -0.013 0.000 0.280 3 N C -0.487 175.004 175.510 -0.033 0.000 1.002 3 N CA -0.318 52.713 53.050 -0.030 0.000 0.907 3 N CB 1.669 40.143 38.487 -0.022 0.000 1.161 3 N HN 0.937 nan 8.380 nan 0.000 0.488 4 Q N 2.799 122.561 119.800 -0.064 0.000 2.297 4 Q HA 0.248 4.580 4.340 -0.013 0.000 0.267 4 Q C -0.402 175.570 176.000 -0.047 0.000 1.006 4 Q CA 0.067 55.819 55.803 -0.085 0.000 0.896 4 Q CB 0.630 29.231 28.738 -0.227 0.000 1.186 4 Q HN 0.544 nan 8.270 nan 0.000 0.392 5 L N 1.791 123.030 121.223 0.026 0.000 2.760 5 L HA 0.373 4.705 4.340 -0.013 0.000 0.213 5 L C 0.406 177.359 176.870 0.138 0.000 2.003 5 L CA -1.011 53.862 54.840 0.054 0.000 2.737 5 L CB 0.014 42.101 42.059 0.047 0.000 2.794 5 L HN 0.705 nan 8.230 nan 0.000 0.633 6 E N 1.442 121.715 120.200 0.122 0.000 2.383 6 E HA 0.029 4.372 4.350 -0.013 0.000 0.264 6 E C -0.538 176.162 176.600 0.166 0.000 1.050 6 E CA -0.281 56.197 56.400 0.130 0.000 0.896 6 E CB 1.197 30.935 29.700 0.062 0.000 0.982 6 E HN 0.424 nan 8.360 nan 0.000 0.424 7 M N 4.067 123.718 119.600 0.084 0.000 2.246 7 M HA 0.016 4.488 4.480 -0.013 0.000 0.350 7 M C 0.245 176.465 176.300 -0.133 0.000 1.406 7 M CA -0.024 55.126 55.300 -0.251 0.000 1.089 7 M CB 0.374 32.729 32.600 -0.409 0.000 1.782 7 M HN 0.646 nan 8.290 nan 0.000 0.457 8 L N 5.452 126.603 121.223 -0.120 0.000 2.249 8 L HA 0.127 4.460 4.340 -0.013 0.000 0.207 8 L C -0.193 176.710 176.870 0.055 0.000 1.090 8 L CA 0.324 55.157 54.840 -0.011 0.000 0.802 8 L CB 0.043 42.114 42.059 0.021 0.000 0.947 8 L HN 0.696 nan 8.230 nan 0.000 0.453 9 Y N -0.137 120.062 120.300 -0.167 0.000 2.474 9 Y HA 0.309 4.852 4.550 -0.012 0.000 0.326 9 Y C -1.241 174.559 175.900 -0.166 0.000 1.160 9 Y CA -1.322 56.699 58.100 -0.132 0.000 1.056 9 Y CB 1.320 39.724 38.460 -0.094 0.000 1.330 9 Y HN -0.072 nan 8.280 nan 0.000 0.447 10 E N 4.106 123.855 120.200 -0.751 0.000 2.165 10 E HA 0.637 4.979 4.350 -0.013 0.000 0.266 10 E C -0.531 175.525 176.600 -0.907 0.000 0.889 10 E CA -0.630 55.399 56.400 -0.618 0.000 0.756 10 E CB 1.247 30.732 29.700 -0.358 0.000 1.131 10 E HN 0.912 nan 8.360 nan 0.000 0.411 11 G N 2.870 111.349 108.800 -0.534 0.000 2.702 11 G HA2 0.127 4.080 3.960 -0.013 0.000 0.254 11 G HA3 0.127 4.080 3.960 -0.013 0.000 0.254 11 G C 0.337 175.158 174.900 -0.131 0.000 1.380 11 G CA -0.412 44.536 45.100 -0.253 0.000 1.042 11 G HN 0.571 nan 8.290 nan 0.000 0.557 12 K N -0.730 119.643 120.400 -0.044 0.000 2.097 12 K HA 0.017 4.329 4.320 -0.013 0.000 0.206 12 K C 2.014 178.588 176.600 -0.042 0.000 1.049 12 K CA 1.503 57.769 56.287 -0.035 0.000 0.933 12 K CB 0.006 32.503 32.500 -0.005 0.000 0.717 12 K HN 0.338 nan 8.250 nan 0.000 0.442 13 A N 0.198 122.992 122.820 -0.044 0.000 2.226 13 A HA 0.184 4.496 4.320 -0.013 0.000 0.207 13 A C 0.005 177.527 177.584 -0.104 0.000 1.293 13 A CA -0.061 51.945 52.037 -0.051 0.000 0.968 13 A CB 0.541 19.529 19.000 -0.020 0.000 1.044 13 A HN 0.001 nan 8.150 nan 0.000 0.493 14 K N 0.068 120.388 120.400 -0.133 0.000 2.443 14 K HA 0.608 4.920 4.320 -0.013 0.000 0.251 14 K C -1.136 175.412 176.600 -0.087 0.000 0.972 14 K CA -0.404 55.767 56.287 -0.193 0.000 0.833 14 K CB 2.032 34.300 32.500 -0.386 0.000 1.317 14 K HN 0.097 nan 8.250 nan 0.000 0.441 15 K N 1.281 121.671 120.400 -0.016 0.000 2.207 15 K HA 0.506 4.818 4.320 -0.013 0.000 0.255 15 K C -0.678 175.880 176.600 -0.069 0.000 0.941 15 K CA -0.843 55.388 56.287 -0.094 0.000 0.825 15 K CB 1.197 33.603 32.500 -0.155 0.000 1.119 15 K HN 0.302 nan 8.250 nan 0.000 0.430 16 I N 3.397 123.895 120.570 -0.120 0.000 2.339 16 I HA 0.259 4.421 4.170 -0.013 0.000 0.290 16 I C -0.667 175.343 176.117 -0.178 0.000 0.994 16 I CA -0.651 60.625 61.300 -0.039 0.000 1.191 16 I CB 0.483 38.513 38.000 0.050 0.000 1.343 16 I HN 0.519 nan 8.210 nan 0.000 0.458 17 Y N 3.530 123.849 120.300 0.033 0.000 2.387 17 Y HA 0.624 5.166 4.550 -0.013 0.000 0.336 17 Y C 0.831 176.741 175.900 0.016 0.000 1.067 17 Y CA -0.625 57.484 58.100 0.016 0.000 1.114 17 Y CB 1.763 40.222 38.460 -0.001 0.000 1.208 17 Y HN 0.673 nan 8.280 nan 0.000 0.458 18 A N 1.668 124.590 122.820 0.169 0.000 2.386 18 A HA 0.536 4.848 4.320 -0.013 0.000 0.246 18 A C 0.415 178.060 177.584 0.102 0.000 1.089 18 A CA 0.411 52.513 52.037 0.108 0.000 0.790 18 A CB -0.058 18.989 19.000 0.079 0.000 1.042 18 A HN 0.790 nan 8.150 nan 0.000 0.497 19 T N -2.527 112.064 114.554 0.062 0.000 2.831 19 T HA 0.466 4.808 4.350 -0.013 0.000 0.287 19 T C 0.397 175.113 174.700 0.027 0.000 1.070 19 T CA 0.103 62.225 62.100 0.036 0.000 1.010 19 T CB 1.229 70.110 68.868 0.021 0.000 1.264 19 T HN 0.661 nan 8.240 nan 0.000 0.532 20 D N -0.294 120.114 120.400 0.014 0.000 2.371 20 D HA -0.048 4.585 4.640 -0.013 0.000 0.221 20 D C 0.046 176.355 176.300 0.014 0.000 0.986 20 D CA 0.320 54.327 54.000 0.012 0.000 0.899 20 D CB 0.009 40.811 40.800 0.004 0.000 0.902 20 D HN 0.530 nan 8.370 nan 0.000 0.530 21 K N 1.115 121.525 120.400 0.018 0.000 2.234 21 K HA 0.212 4.524 4.320 -0.013 0.000 0.277 21 K C 0.529 177.151 176.600 0.037 0.000 1.038 21 K CA -0.365 55.937 56.287 0.025 0.000 0.888 21 K CB 1.772 34.287 32.500 0.025 0.000 1.091 21 K HN -0.018 nan 8.250 nan 0.000 0.467 22 E N 1.393 121.615 120.200 0.036 0.000 2.265 22 E HA -0.186 4.156 4.350 -0.013 0.000 0.196 22 E C 0.515 177.151 176.600 0.059 0.000 0.996 22 E CA 1.182 57.606 56.400 0.039 0.000 0.832 22 E CB 0.121 29.837 29.700 0.026 0.000 0.756 22 E HN 0.585 nan 8.360 nan 0.000 0.491 23 D N -0.485 119.966 120.400 0.085 0.000 2.424 23 D HA 0.035 4.667 4.640 -0.013 0.000 0.220 23 D C 0.215 176.621 176.300 0.176 0.000 1.150 23 D CA 0.051 54.146 54.000 0.158 0.000 0.831 23 D CB 0.238 41.165 40.800 0.211 0.000 0.981 23 D HN -0.057 nan 8.370 nan 0.000 0.500 24 M N 1.121 120.776 119.600 0.091 0.000 2.530 24 M HA 0.463 4.936 4.480 -0.013 0.000 0.307 24 M C -0.391 175.931 176.300 0.037 0.000 1.161 24 M CA -1.201 54.124 55.300 0.042 0.000 0.903 24 M CB 2.388 34.994 32.600 0.010 0.000 1.711 24 M HN -0.073 nan 8.290 nan 0.000 0.451 25 V N -0.098 119.827 119.914 0.018 0.000 3.074 25 V HA 0.741 4.853 4.120 -0.013 0.000 0.314 25 V C -0.692 175.420 176.094 0.029 0.000 1.117 25 V CA -0.907 61.418 62.300 0.042 0.000 1.014 25 V CB 2.512 34.368 31.823 0.055 0.000 1.057 25 V HN 0.791 nan 8.190 nan 0.000 0.438 26 I N 1.884 122.508 120.570 0.091 0.000 2.354 26 I HA 0.489 4.651 4.170 -0.013 0.000 0.292 26 I C -0.585 175.633 176.117 0.167 0.000 0.989 26 I CA -0.846 60.516 61.300 0.102 0.000 1.188 26 I CB 1.955 40.016 38.000 0.102 0.000 1.342 26 I HN 0.453 nan 8.210 nan 0.000 0.457 27 V N 5.793 125.779 119.914 0.120 0.000 2.350 27 V HA 0.191 4.303 4.120 -0.013 0.000 0.276 27 V C -0.393 175.810 176.094 0.182 0.000 1.028 27 V CA -0.571 61.791 62.300 0.104 0.000 0.860 27 V CB 0.905 32.758 31.823 0.050 0.000 0.990 27 V HN 0.610 nan 8.190 nan 0.000 0.453 28 H N 4.571 123.685 119.070 0.073 0.000 2.504 28 H HA 0.488 5.037 4.556 -0.013 0.000 0.322 28 H C -1.260 174.069 175.328 0.001 0.000 1.055 28 H CA -0.514 55.615 56.048 0.135 0.000 1.231 28 H CB 0.705 30.616 29.762 0.247 0.000 1.417 28 H HN 0.584 nan 8.280 nan 0.000 0.472 29 Y N 4.574 124.616 120.300 -0.430 0.000 2.383 29 Y HA 0.209 4.751 4.550 -0.014 0.000 0.344 29 Y C 0.622 176.294 175.900 -0.380 0.000 0.986 29 Y CA -0.418 57.514 58.100 -0.279 0.000 1.175 29 Y CB 0.735 39.109 38.460 -0.143 0.000 1.152 29 Y HN 0.498 nan 8.280 nan 0.000 0.511 30 K N 1.583 121.925 120.400 -0.097 0.000 2.127 30 K HA 0.136 4.449 4.320 -0.013 0.000 0.240 30 K C -0.233 176.364 176.600 -0.004 0.000 1.024 30 K CA -0.712 55.564 56.287 -0.019 0.000 0.918 30 K CB 0.639 33.154 32.500 0.025 0.000 1.108 30 K HN 0.556 nan 8.250 nan 0.000 0.485 31 D N 0.793 121.187 120.400 -0.010 0.000 2.339 31 D HA 0.013 4.645 4.640 -0.013 0.000 0.217 31 D C -0.654 175.598 176.300 -0.080 0.000 1.050 31 D CA 0.451 54.426 54.000 -0.042 0.000 0.856 31 D CB 0.017 40.794 40.800 -0.039 0.000 0.922 31 D HN 0.350 nan 8.370 nan 0.000 0.518 32 D N 0.961 121.323 120.400 -0.065 0.000 2.458 32 D HA 0.278 4.910 4.640 -0.013 0.000 0.243 32 D C 0.170 176.371 176.300 -0.164 0.000 1.146 32 D CA 0.339 54.282 54.000 -0.094 0.000 0.877 32 D CB 0.869 41.633 40.800 -0.059 0.000 1.176 32 D HN -0.012 nan 8.370 nan 0.000 0.461 33 A N 2.014 124.660 122.820 -0.292 0.000 2.342 33 A HA 0.663 4.975 4.320 -0.013 0.000 0.323 33 A C -0.128 177.251 177.584 -0.342 0.000 1.125 33 A CA -0.628 51.089 52.037 -0.533 0.000 0.785 33 A CB 1.777 20.026 19.000 -1.251 0.000 1.221 33 A HN 0.399 nan 8.150 nan 0.000 0.463 34 T N 0.198 114.694 114.554 -0.098 0.000 2.933 34 T HA 0.760 5.103 4.350 -0.013 0.000 0.305 34 T C -0.704 174.145 174.700 0.247 0.000 1.092 34 T CA 0.397 62.585 62.100 0.147 0.000 1.008 34 T CB 1.306 70.211 68.868 0.061 0.000 1.102 34 T HN 2.063 nan 8.240 nan 0.000 0.469 35 A N 2.204 125.152 122.820 0.213 0.000 2.588 35 A HA 0.797 5.109 4.320 -0.013 0.000 0.290 35 A C -1.128 176.410 177.584 -0.077 0.000 1.136 35 A CA -0.700 51.266 52.037 -0.119 0.000 0.681 35 A CB 0.348 19.046 19.000 -0.504 0.000 1.282 35 A HN 1.239 nan 8.150 nan 0.000 0.421 36 F N 0.403 120.386 119.950 0.055 0.000 2.905 36 F HA -0.180 4.340 4.527 -0.013 0.000 0.291 36 F C 0.794 176.614 175.800 0.033 0.000 1.002 36 F CA 0.793 58.809 58.000 0.028 0.000 0.978 36 F CB -2.103 36.898 39.000 0.002 0.000 1.036 36 F HN 0.675 nan 8.300 nan 0.000 0.820 37 N N -1.030 117.750 118.700 0.134 0.000 2.721 37 N HA -0.193 4.540 4.740 -0.013 0.000 0.249 37 N C 1.246 176.812 175.510 0.093 0.000 1.072 37 N CA 1.931 55.039 53.050 0.097 0.000 0.710 37 N CB -1.237 37.307 38.487 0.096 0.000 0.993 37 N HN 1.631 nan 8.380 nan 0.000 0.547 38 G N -0.901 107.957 108.800 0.097 0.000 2.179 38 G HA2 -0.353 3.599 3.960 -0.013 0.000 0.260 38 G HA3 -0.353 3.599 3.960 -0.013 0.000 0.260 38 G C 0.730 175.696 174.900 0.110 0.000 0.977 38 G CA 0.691 45.844 45.100 0.089 0.000 0.641 38 G HN 0.565 nan 8.290 nan 0.000 0.533 39 E N -0.297 119.991 120.200 0.147 0.000 2.299 39 E HA 0.095 4.437 4.350 -0.013 0.000 0.193 39 E C 1.175 177.868 176.600 0.155 0.000 0.998 39 E CA 0.654 57.133 56.400 0.132 0.000 0.851 39 E CB 0.252 30.026 29.700 0.124 0.000 0.795 39 E HN 0.434 nan 8.360 nan 0.000 0.492 40 K N 1.255 121.789 120.400 0.223 0.000 2.292 40 K HA 0.297 4.609 4.320 -0.013 0.000 0.257 40 K C -1.181 175.619 176.600 0.334 0.000 0.940 40 K CA -0.389 56.044 56.287 0.244 0.000 0.811 40 K CB 1.045 33.707 32.500 0.270 0.000 1.120 40 K HN -0.213 nan 8.250 nan 0.000 0.428 41 K N 1.634 122.229 120.400 0.325 0.000 2.508 41 K HA 0.758 5.071 4.320 -0.013 0.000 0.260 41 K C -1.679 175.085 176.600 0.273 0.000 0.949 41 K CA -1.077 55.378 56.287 0.280 0.000 0.834 41 K CB 2.227 34.806 32.500 0.131 0.000 1.365 41 K HN 0.650 nan 8.250 nan 0.000 0.437 42 A N 1.233 124.107 122.820 0.091 0.000 2.612 42 A HA 0.417 4.729 4.320 -0.013 0.000 0.293 42 A C -1.817 175.715 177.584 -0.087 0.000 1.075 42 A CA -0.814 51.246 52.037 0.038 0.000 0.680 42 A CB 1.703 20.777 19.000 0.123 0.000 1.279 42 A HN 0.434 nan 8.150 nan 0.000 0.411 43 Q N 1.411 121.180 119.800 -0.051 0.000 2.340 43 Q HA 0.406 4.739 4.340 -0.013 0.000 0.259 43 Q C -0.840 175.110 176.000 -0.083 0.000 0.964 43 Q CA -0.099 55.663 55.803 -0.069 0.000 0.900 43 Q CB 1.326 30.045 28.738 -0.032 0.000 1.228 43 Q HN 0.581 nan 8.270 nan 0.000 0.449 44 I N 2.199 122.690 120.570 -0.131 0.000 2.337 44 I HA 0.168 4.330 4.170 -0.013 0.000 0.285 44 I C 0.740 176.790 176.117 -0.112 0.000 1.041 44 I CA -0.472 60.745 61.300 -0.139 0.000 1.199 44 I CB 0.926 38.787 38.000 -0.232 0.000 1.370 44 I HN 0.538 nan 8.210 nan 0.000 0.470 45 E N 4.882 125.038 120.200 -0.074 0.000 2.465 45 E HA -0.045 4.297 4.350 -0.013 0.000 0.260 45 E C 0.999 177.562 176.600 -0.062 0.000 0.980 45 E CA 1.003 57.372 56.400 -0.052 0.000 0.927 45 E CB 0.547 30.228 29.700 -0.032 0.000 0.934 45 E HN 0.844 nan 8.360 nan 0.000 0.459 46 S N 2.553 118.225 115.700 -0.045 0.000 2.929 46 S HA -0.339 4.123 4.470 -0.013 0.000 0.271 46 S C 1.196 175.766 174.600 -0.050 0.000 1.295 46 S CA 1.612 59.789 58.200 -0.038 0.000 1.277 46 S CB -1.422 61.760 63.200 -0.030 0.000 1.557 46 S HN 0.799 nan 8.310 nan 0.000 0.666 47 K N 1.574 121.919 120.400 -0.092 0.000 2.074 47 K HA -0.083 4.229 4.320 -0.013 0.000 0.209 47 K C 2.319 178.926 176.600 0.013 0.000 1.048 47 K CA 1.954 58.176 56.287 -0.107 0.000 0.926 47 K CB -1.196 31.187 32.500 -0.194 0.000 0.713 47 K HN 0.631 nan 8.250 nan 0.000 0.444 48 G N 0.320 109.130 108.800 0.016 0.000 2.408 48 G HA2 -0.187 3.765 3.960 -0.013 0.000 0.217 48 G HA3 -0.187 3.765 3.960 -0.013 0.000 0.217 48 G C 1.475 176.378 174.900 0.005 0.000 1.150 48 G CA 0.838 45.980 45.100 0.069 0.000 0.776 48 G HN 0.206 nan 8.290 nan 0.000 0.542 49 V N 0.704 120.609 119.914 -0.016 0.000 2.295 49 V HA -0.137 3.975 4.120 -0.013 0.000 0.246 49 V C 2.863 178.930 176.094 -0.046 0.000 1.049 49 V CA 1.374 63.653 62.300 -0.034 0.000 1.024 49 V CB -0.479 31.334 31.823 -0.016 0.000 0.648 49 V HN 0.236 nan 8.190 nan 0.000 0.447 50 L N 0.444 121.667 121.223 0.000 0.000 2.046 50 L HA -0.133 4.199 4.340 -0.013 0.000 0.208 50 L C 2.251 179.127 176.870 0.010 0.000 1.077 50 L CA 1.822 56.687 54.840 0.042 0.000 0.747 50 L CB -1.140 41.006 42.059 0.145 0.000 0.896 50 L HN 0.337 nan 8.230 nan 0.000 0.432 51 N N -0.615 118.087 118.700 0.004 0.000 2.188 51 N HA -0.173 4.560 4.740 -0.013 0.000 0.184 51 N C 1.720 176.946 175.510 -0.473 0.000 1.018 51 N CA 1.047 54.039 53.050 -0.097 0.000 0.858 51 N CB -0.463 38.063 38.487 0.064 0.000 0.989 51 N HN 0.335 nan 8.380 nan 0.000 0.426 52 N N 1.125 119.423 118.700 -0.670 0.000 2.120 52 N HA -0.129 4.604 4.740 -0.013 0.000 0.188 52 N C 1.396 176.706 175.510 -0.333 0.000 1.024 52 N CA 1.280 53.870 53.050 -0.765 0.000 0.852 52 N CB -0.035 38.176 38.487 -0.461 0.000 1.003 52 N HN 0.179 nan 8.380 nan 0.000 0.424 53 E N -0.232 119.852 120.200 -0.192 0.000 2.072 53 E HA -0.013 4.329 4.350 -0.013 0.000 0.191 53 E C 2.001 178.538 176.600 -0.105 0.000 0.985 53 E CA 0.997 57.332 56.400 -0.108 0.000 0.801 53 E CB -0.089 29.575 29.700 -0.061 0.000 0.750 53 E HN 0.434 nan 8.360 nan 0.000 0.452 54 I N -0.044 120.470 120.570 -0.093 0.000 2.252 54 I HA -0.261 3.901 4.170 -0.013 0.000 0.245 54 I C 2.508 178.594 176.117 -0.052 0.000 1.102 54 I CA 1.277 62.545 61.300 -0.053 0.000 1.385 54 I CB -0.267 37.731 38.000 -0.003 0.000 1.064 54 I HN 0.156 nan 8.210 nan 0.000 0.414 55 T N -0.541 113.962 114.554 -0.084 0.000 2.867 55 T HA -0.117 4.225 4.350 -0.013 0.000 0.268 55 T C 2.070 176.682 174.700 -0.147 0.000 1.057 55 T CA 1.743 63.835 62.100 -0.013 0.000 1.136 55 T CB -0.032 68.821 68.868 -0.026 0.000 0.874 55 T HN 0.270 nan 8.240 nan 0.000 0.466 56 S N 0.968 116.500 115.700 -0.280 0.000 2.368 56 S HA 0.035 4.497 4.470 -0.013 0.000 0.224 56 S C 1.869 176.224 174.600 -0.409 0.000 1.029 56 S CA 1.049 58.937 58.200 -0.520 0.000 0.988 56 S CB -0.478 62.645 63.200 -0.129 0.000 0.838 56 S HN 0.512 nan 8.310 nan 0.000 0.462 57 L N 1.217 122.324 121.223 -0.193 0.000 2.017 57 L HA -0.075 4.257 4.340 -0.013 0.000 0.208 57 L C 2.036 178.814 176.870 -0.153 0.000 1.073 57 L CA 1.464 56.219 54.840 -0.142 0.000 0.745 57 L CB -0.263 41.731 42.059 -0.109 0.000 0.894 57 L HN 0.290 nan 8.230 nan 0.000 0.432 58 I N -1.032 119.463 120.570 -0.125 0.000 2.252 58 I HA -0.312 3.850 4.170 -0.013 0.000 0.245 58 I C 2.173 178.182 176.117 -0.179 0.000 1.102 58 I CA 1.439 62.659 61.300 -0.133 0.000 1.385 58 I CB -0.281 37.682 38.000 -0.062 0.000 1.064 58 I HN 0.172 nan 8.210 nan 0.000 0.414 59 F N 0.885 120.632 119.950 -0.339 0.000 2.234 59 F HA -0.192 4.328 4.527 -0.011 0.000 0.299 59 F C 2.595 178.249 175.800 -0.243 0.000 1.087 59 F CA 1.402 59.208 58.000 -0.324 0.000 1.340 59 F CB -0.209 38.501 39.000 -0.483 0.000 1.031 59 F HN 0.092 nan 8.300 nan 0.000 0.500 60 E N 0.538 120.644 120.200 -0.156 0.000 2.077 60 E HA -0.283 4.059 4.350 -0.013 0.000 0.193 60 E C 2.294 178.890 176.600 -0.006 0.000 0.989 60 E CA 1.360 57.771 56.400 0.018 0.000 0.800 60 E CB -0.172 29.547 29.700 0.033 0.000 0.746 60 E HN 0.440 nan 8.360 nan 0.000 0.452 61 M N 0.452 120.008 119.600 -0.073 0.000 2.086 61 M HA -0.183 4.289 4.480 -0.013 0.000 0.261 61 M C 2.035 178.286 176.300 -0.081 0.000 1.067 61 M CA 1.469 56.718 55.300 -0.085 0.000 1.116 61 M CB -0.053 32.468 32.600 -0.133 0.000 1.348 61 M HN 0.195 nan 8.290 nan 0.000 0.407 62 L N 0.396 121.545 121.223 -0.122 0.000 2.046 62 L HA -0.245 4.087 4.340 -0.013 0.000 0.208 62 L C 2.196 179.045 176.870 -0.034 0.000 1.077 62 L CA 1.024 55.792 54.840 -0.120 0.000 0.747 62 L CB -1.167 40.740 42.059 -0.253 0.000 0.896 62 L HN 0.381 nan 8.230 nan 0.000 0.432 63 N N 0.596 119.309 118.700 0.022 0.000 2.104 63 N HA -0.181 4.551 4.740 -0.013 0.000 0.190 63 N C 1.761 177.300 175.510 0.048 0.000 1.024 63 N CA 1.326 54.422 53.050 0.077 0.000 0.853 63 N CB -0.156 38.421 38.487 0.149 0.000 1.008 63 N HN 0.330 nan 8.380 nan 0.000 0.424 64 K N 0.621 121.039 120.400 0.029 0.000 2.211 64 K HA -0.022 4.290 4.320 -0.013 0.000 0.203 64 K C 1.105 177.710 176.600 0.008 0.000 1.050 64 K CA 0.712 57.009 56.287 0.018 0.000 0.945 64 K CB 0.114 32.617 32.500 0.006 0.000 0.732 64 K HN 0.173 nan 8.250 nan 0.000 0.451 65 E N -0.408 119.790 120.200 -0.003 0.000 2.502 65 E HA -0.012 4.330 4.350 -0.013 0.000 0.194 65 E C 0.981 177.588 176.600 0.011 0.000 1.062 65 E CA 0.598 56.995 56.400 -0.004 0.000 0.867 65 E CB 0.629 30.317 29.700 -0.020 0.000 0.888 65 E HN 0.514 nan 8.360 nan 0.000 0.510 66 G N 1.259 110.072 108.800 0.022 0.000 2.157 66 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.239 66 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.239 66 G C 0.299 175.225 174.900 0.044 0.000 0.982 66 G CA -0.157 44.963 45.100 0.034 0.000 0.650 66 G HN 0.164 nan 8.290 nan 0.000 0.527 67 I N 1.173 121.766 120.570 0.038 0.000 2.556 67 I HA 0.193 4.356 4.170 -0.013 0.000 0.284 67 I C 0.922 177.086 176.117 0.080 0.000 1.114 67 I CA -0.109 61.223 61.300 0.053 0.000 1.418 67 I CB 0.690 38.700 38.000 0.017 0.000 1.394 67 I HN 0.087 nan 8.210 nan 0.000 0.552 68 K N 5.009 125.473 120.400 0.105 0.000 2.316 68 K HA 0.299 4.611 4.320 -0.013 0.000 0.289 68 K C 0.325 177.017 176.600 0.153 0.000 1.070 68 K CA -0.198 56.164 56.287 0.125 0.000 0.928 68 K CB 0.707 33.284 32.500 0.129 0.000 1.039 68 K HN 0.790 nan 8.250 nan 0.000 0.480 69 T N -1.614 113.050 114.554 0.182 0.000 2.901 69 T HA 0.186 4.528 4.350 -0.013 0.000 0.293 69 T C 1.041 175.918 174.700 0.294 0.000 1.084 69 T CA -0.855 61.418 62.100 0.287 0.000 1.008 69 T CB 0.991 70.151 68.868 0.486 0.000 1.170 69 T HN 0.798 nan 8.240 nan 0.000 0.509 70 H N 0.149 119.306 119.070 0.144 0.000 2.555 70 H HA 0.278 4.826 4.556 -0.012 0.000 0.269 70 H C 0.212 175.541 175.328 0.001 0.000 0.988 70 H CA -0.632 55.408 56.048 -0.013 0.000 1.178 70 H CB -0.098 29.640 29.762 -0.041 0.000 1.373 70 H HN 0.397 nan 8.280 nan 0.000 0.588 71 F N 1.833 121.818 119.950 0.058 0.000 2.438 71 F HA 0.231 4.750 4.527 -0.014 0.000 0.356 71 F C 0.268 176.020 175.800 -0.080 0.000 1.099 71 F CA -0.484 57.417 58.000 -0.164 0.000 1.185 71 F CB 1.239 40.241 39.000 0.003 0.000 1.115 71 F HN -0.091 nan 8.300 nan 0.000 0.526 72 V N 3.586 122.977 119.914 -0.872 0.000 2.721 72 V HA 0.200 4.312 4.120 -0.013 0.000 0.236 72 V C -0.059 175.507 176.094 -0.881 0.000 1.116 72 V CA 0.404 62.323 62.300 -0.634 0.000 1.148 72 V CB -0.037 31.560 31.823 -0.377 0.000 0.886 72 V HN 0.767 nan 8.190 nan 0.000 0.490 73 E N -0.019 119.525 120.200 -1.095 0.000 2.363 73 E HA 0.280 4.622 4.350 -0.013 0.000 0.281 73 E C -1.305 175.056 176.600 -0.398 0.000 0.953 73 E CA -0.644 55.387 56.400 -0.614 0.000 0.778 73 E CB 2.104 31.638 29.700 -0.276 0.000 1.220 73 E HN 0.200 nan 8.360 nan 0.000 0.431 74 K N 4.235 124.630 120.400 -0.008 0.000 2.276 74 K HA 0.224 4.536 4.320 -0.013 0.000 0.283 74 K C 0.462 177.069 176.600 0.012 0.000 1.044 74 K CA -0.055 56.288 56.287 0.094 0.000 0.944 74 K CB 0.604 33.207 32.500 0.172 0.000 1.012 74 K HN 0.537 nan 8.250 nan 0.000 0.472 75 L N 2.784 124.011 121.223 0.007 0.000 2.286 75 L HA 0.066 4.399 4.340 -0.013 0.000 0.203 75 L C 0.390 177.265 176.870 0.008 0.000 1.068 75 L CA 0.211 55.048 54.840 -0.006 0.000 0.811 75 L CB -0.192 41.860 42.059 -0.012 0.000 0.989 75 L HN 0.782 nan 8.230 nan 0.000 0.467 76 N N -3.860 114.854 118.700 0.024 0.000 3.364 76 N HA 0.072 4.804 4.740 -0.013 0.000 0.294 76 N C -0.212 175.314 175.510 0.027 0.000 1.562 76 N CA -0.590 52.474 53.050 0.023 0.000 0.862 76 N CB 0.082 38.584 38.487 0.025 0.000 1.691 76 N HN -0.337 nan 8.380 nan 0.000 0.572 77 D N -0.594 119.819 120.400 0.022 0.000 2.182 77 D HA -0.070 4.562 4.640 -0.013 0.000 0.201 77 D C 0.966 177.267 176.300 0.003 0.000 0.986 77 D CA 1.425 55.431 54.000 0.009 0.000 0.847 77 D CB 0.073 40.879 40.800 0.011 0.000 0.942 77 D HN 0.454 nan 8.370 nan 0.000 0.467 78 R N -0.474 120.043 120.500 0.028 0.000 2.373 78 R HA 0.135 4.467 4.340 -0.013 0.000 0.221 78 R C -0.393 175.966 176.300 0.099 0.000 0.893 78 R CA -0.087 56.019 56.100 0.010 0.000 1.049 78 R CB 0.906 31.159 30.300 -0.079 0.000 1.119 78 R HN 0.054 nan 8.270 nan 0.000 0.535 79 D N 1.456 121.931 120.400 0.126 0.000 2.342 79 D HA 0.169 4.801 4.640 -0.013 0.000 0.243 79 D C -0.486 175.888 176.300 0.123 0.000 1.019 79 D CA -0.333 53.769 54.000 0.170 0.000 0.864 79 D CB 1.757 42.644 40.800 0.145 0.000 1.315 79 D HN 0.027 nan 8.370 nan 0.000 0.468 80 Q N 0.031 119.910 119.800 0.133 0.000 2.389 80 Q HA 0.588 4.920 4.340 -0.013 0.000 0.277 80 Q C -1.398 174.575 176.000 -0.046 0.000 1.082 80 Q CA -1.190 54.645 55.803 0.054 0.000 0.810 80 Q CB 2.198 31.036 28.738 0.167 0.000 1.374 80 Q HN 0.258 nan 8.270 nan 0.000 0.422 81 L N 1.676 122.796 121.223 -0.171 0.000 2.276 81 L HA 0.540 4.872 4.340 -0.013 0.000 0.286 81 L C -1.470 175.202 176.870 -0.330 0.000 1.061 81 L CA 0.114 54.833 54.840 -0.201 0.000 0.807 81 L CB 0.984 42.925 42.059 -0.197 0.000 1.177 81 L HN 0.913 nan 8.230 nan 0.000 0.429 82 C N 3.327 122.468 119.300 -0.265 0.000 2.802 82 C HA 0.476 4.929 4.460 -0.013 0.000 0.307 82 C C -0.173 174.693 174.990 -0.207 0.000 1.222 82 C CA -1.378 57.426 59.018 -0.357 0.000 1.580 82 C CB 2.169 29.572 27.740 -0.562 0.000 2.119 82 C HN 0.761 nan 8.230 nan 0.000 0.479 83 K N 1.378 121.640 120.400 -0.229 0.000 2.448 83 K HA 0.089 4.401 4.320 -0.013 0.000 0.278 83 K C 0.020 176.593 176.600 -0.045 0.000 1.009 83 K CA 0.289 56.426 56.287 -0.251 0.000 0.995 83 K CB 0.501 32.554 32.500 -0.746 0.000 0.917 83 K HN 0.499 nan 8.250 nan 0.000 0.481 84 K N 3.309 123.763 120.400 0.090 0.000 2.349 84 K HA 0.098 4.410 4.320 -0.013 0.000 0.288 84 K C -0.428 176.306 176.600 0.223 0.000 1.058 84 K CA -0.468 55.904 56.287 0.143 0.000 0.953 84 K CB 0.443 33.024 32.500 0.134 0.000 0.997 84 K HN 0.456 nan 8.250 nan 0.000 0.477 85 V N 0.922 120.931 119.914 0.159 0.000 2.919 85 V HA 0.455 4.567 4.120 -0.013 0.000 0.316 85 V C -0.687 175.462 176.094 0.091 0.000 1.077 85 V CA -0.902 61.496 62.300 0.164 0.000 0.977 85 V CB 1.736 33.641 31.823 0.138 0.000 1.039 85 V HN 0.763 nan 8.190 nan 0.000 0.441 86 E N 3.602 123.851 120.200 0.081 0.000 2.001 86 E HA 0.385 4.728 4.350 -0.013 0.000 0.279 86 E C -0.485 176.134 176.600 0.031 0.000 1.045 86 E CA -0.513 55.909 56.400 0.037 0.000 0.833 86 E CB 1.096 30.814 29.700 0.030 0.000 1.077 86 E HN 0.526 nan 8.360 nan 0.000 0.397 87 I N 3.437 124.008 120.570 0.003 0.000 2.683 87 I HA -0.039 4.123 4.170 -0.013 0.000 0.286 87 I C 0.468 176.593 176.117 0.014 0.000 1.175 87 I CA 0.143 61.445 61.300 0.003 0.000 1.429 87 I CB 0.509 38.483 38.000 -0.043 0.000 1.371 87 I HN 0.242 nan 8.210 nan 0.000 0.569 88 V N 9.706 129.648 119.914 0.046 0.000 2.508 88 V HA 0.101 4.214 4.120 -0.013 0.000 0.281 88 V C -1.504 174.614 176.094 0.040 0.000 1.041 88 V CA -0.929 61.398 62.300 0.045 0.000 1.016 88 V CB 0.878 32.737 31.823 0.060 0.000 0.984 88 V HN 0.630 nan 8.190 nan 0.000 0.478 89 P HA 0.268 nan 4.420 nan 0.000 0.220 89 P C -0.772 176.565 177.300 0.063 0.000 1.778 89 P CA 0.187 63.293 63.100 0.010 0.000 0.912 89 P CB -0.093 31.608 31.700 0.001 0.000 1.861 90 L N -0.027 121.239 121.223 0.072 0.000 2.408 90 L HA 0.420 4.752 4.340 -0.013 0.000 0.268 90 L C 0.292 177.214 176.870 0.086 0.000 0.986 90 L CA -0.764 54.135 54.840 0.098 0.000 0.820 90 L CB 2.892 45.001 42.059 0.083 0.000 1.303 90 L HN -0.101 nan 8.230 nan 0.000 0.411 91 E N 2.691 122.940 120.200 0.081 0.000 2.115 91 E HA 0.314 4.656 4.350 -0.013 0.000 0.282 91 E C -1.029 175.628 176.600 0.095 0.000 0.987 91 E CA -0.580 55.867 56.400 0.077 0.000 0.797 91 E CB 2.260 31.989 29.700 0.049 0.000 1.086 91 E HN 0.204 nan 8.360 nan 0.000 0.397 92 V N 5.836 125.829 119.914 0.131 0.000 2.368 92 V HA 0.261 4.373 4.120 -0.013 0.000 0.266 92 V C 0.127 176.271 176.094 0.083 0.000 1.045 92 V CA -0.275 62.118 62.300 0.155 0.000 0.899 92 V CB 0.153 32.131 31.823 0.259 0.000 1.006 92 V HN 0.590 nan 8.190 nan 0.000 0.470 93 I N 5.202 125.787 120.570 0.025 0.000 2.404 93 I HA 0.468 4.630 4.170 -0.013 0.000 0.293 93 I C -0.410 175.546 176.117 -0.268 0.000 0.992 93 I CA -0.688 60.531 61.300 -0.134 0.000 1.149 93 I CB 2.113 40.061 38.000 -0.086 0.000 1.315 93 I HN 0.268 nan 8.210 nan 0.000 0.446 94 V N 6.928 126.465 119.914 -0.629 0.000 2.459 94 V HA 0.489 4.601 4.120 -0.013 0.000 0.295 94 V C -0.149 175.572 176.094 -0.621 0.000 1.029 94 V CA -0.673 61.148 62.300 -0.798 0.000 0.874 94 V CB 1.661 32.737 31.823 -1.246 0.000 0.985 94 V HN 0.658 nan 8.190 nan 0.000 0.438 95 R N 3.419 123.643 120.500 -0.461 0.000 2.409 95 R HA 0.417 4.749 4.340 -0.013 0.000 0.313 95 R C 0.124 176.264 176.300 -0.267 0.000 0.953 95 R CA -0.381 55.535 56.100 -0.307 0.000 0.849 95 R CB 1.330 31.506 30.300 -0.206 0.000 1.171 95 R HN 0.720 nan 8.270 nan 0.000 0.458 96 N N 0.335 118.906 118.700 -0.215 0.000 2.333 96 N HA 0.003 4.735 4.740 -0.013 0.000 0.178 96 N C -0.160 175.269 175.510 -0.135 0.000 1.018 96 N CA 0.546 53.503 53.050 -0.155 0.000 0.882 96 N CB 0.615 39.037 38.487 -0.108 0.000 0.984 96 N HN 0.124 nan 8.380 nan 0.000 0.434 97 V N 0.362 120.175 119.914 -0.168 0.000 2.876 97 V HA 0.604 4.716 4.120 -0.013 0.000 0.312 97 V C -0.839 175.190 176.094 -0.107 0.000 1.085 97 V CA -1.269 60.945 62.300 -0.143 0.000 0.945 97 V CB 1.810 33.473 31.823 -0.266 0.000 1.017 97 V HN 0.074 nan 8.190 nan 0.000 0.428 98 A N 2.916 125.749 122.820 0.021 0.000 2.362 98 A HA 0.894 5.206 4.320 -0.013 0.000 0.276 98 A C 0.176 177.791 177.584 0.051 0.000 1.153 98 A CA 0.520 52.582 52.037 0.042 0.000 0.813 98 A CB 0.381 19.449 19.000 0.114 0.000 1.081 98 A HN 1.674 nan 8.150 nan 0.000 0.507 99 A N 1.782 124.618 122.820 0.027 0.000 2.588 99 A HA 0.928 5.240 4.320 -0.013 0.000 0.290 99 A C 0.571 178.200 177.584 0.074 0.000 1.136 99 A CA 0.233 52.330 52.037 0.100 0.000 0.681 99 A CB 0.196 19.265 19.000 0.114 0.000 1.282 99 A HN 2.812 nan 8.150 nan 0.000 0.421 100 G N 0.049 108.917 108.800 0.113 0.000 2.575 100 G HA2 -0.095 3.857 3.960 -0.013 0.000 0.267 100 G HA3 -0.095 3.857 3.960 -0.013 0.000 0.267 100 G C 1.149 176.090 174.900 0.068 0.000 1.264 100 G CA 0.784 45.937 45.100 0.089 0.000 0.935 100 G HN 1.745 nan 8.290 nan 0.000 0.568 101 S N -0.128 115.611 115.700 0.065 0.000 2.400 101 S HA -0.197 4.265 4.470 -0.013 0.000 0.232 101 S C 2.284 176.903 174.600 0.032 0.000 1.025 101 S CA 2.096 60.329 58.200 0.056 0.000 0.993 101 S CB -0.272 62.967 63.200 0.066 0.000 0.808 101 S HN 0.611 nan 8.310 nan 0.000 0.478 102 M N 2.068 121.681 119.600 0.021 0.000 2.065 102 M HA -0.147 4.326 4.480 -0.013 0.000 0.259 102 M C 2.233 178.529 176.300 -0.008 0.000 1.069 102 M CA 2.118 57.420 55.300 0.003 0.000 1.110 102 M CB -1.077 31.517 32.600 -0.009 0.000 1.328 102 M HN 0.331 nan 8.290 nan 0.000 0.405 103 A N 0.772 123.594 122.820 0.003 0.000 1.908 103 A HA -0.241 4.071 4.320 -0.013 0.000 0.218 103 A C 2.279 179.856 177.584 -0.011 0.000 1.181 103 A CA 2.200 54.233 52.037 -0.006 0.000 0.627 103 A CB -0.897 18.128 19.000 0.042 0.000 0.818 103 A HN 0.661 nan 8.150 nan 0.000 0.445 104 K N 0.456 120.863 120.400 0.011 0.000 2.026 104 K HA -0.205 4.107 4.320 -0.013 0.000 0.208 104 K C 2.258 178.856 176.600 -0.003 0.000 1.048 104 K CA 1.630 57.923 56.287 0.009 0.000 0.929 104 K CB -0.309 32.206 32.500 0.025 0.000 0.713 104 K HN 0.656 nan 8.250 nan 0.000 0.439 105 R N 0.489 120.988 120.500 -0.002 0.000 2.189 105 R HA -0.047 4.286 4.340 -0.013 0.000 0.223 105 R C 1.716 178.004 176.300 -0.020 0.000 1.092 105 R CA 0.984 57.081 56.100 -0.004 0.000 0.989 105 R CB -0.294 30.009 30.300 0.004 0.000 0.876 105 R HN 0.221 nan 8.270 nan 0.000 0.457 106 L N 0.558 121.758 121.223 -0.038 0.000 2.667 106 L HA 0.341 4.674 4.340 -0.013 0.000 0.232 106 L C 0.628 177.449 176.870 -0.083 0.000 1.138 106 L CA 0.256 55.058 54.840 -0.063 0.000 0.921 106 L CB 0.547 42.552 42.059 -0.090 0.000 1.180 106 L HN 0.550 nan 8.230 nan 0.000 0.487 107 G N 1.397 110.160 108.800 -0.062 0.000 2.221 107 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.265 107 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.265 107 G C 0.010 174.858 174.900 -0.087 0.000 1.041 107 G CA 0.059 45.124 45.100 -0.057 0.000 0.807 107 G HN 0.265 nan 8.290 nan 0.000 0.502 108 L N -0.324 120.830 121.223 -0.115 0.000 2.343 108 L HA 0.520 4.852 4.340 -0.013 0.000 0.275 108 L C 0.936 177.793 176.870 -0.021 0.000 1.056 108 L CA -0.959 53.786 54.840 -0.160 0.000 0.804 108 L CB 1.360 43.235 42.059 -0.306 0.000 1.203 108 L HN 0.303 nan 8.230 nan 0.000 0.440 109 E N 1.923 122.152 120.200 0.049 0.000 2.414 109 E HA -0.051 4.291 4.350 -0.013 0.000 0.263 109 E C -0.286 176.404 176.600 0.151 0.000 1.000 109 E CA -0.216 56.246 56.400 0.105 0.000 0.914 109 E CB 0.719 30.501 29.700 0.137 0.000 0.948 109 E HN 0.500 nan 8.360 nan 0.000 0.444 110 E N 2.410 122.698 120.200 0.146 0.000 2.417 110 E HA 0.087 4.429 4.350 -0.013 0.000 0.261 110 E C 0.513 177.300 176.600 0.312 0.000 1.000 110 E CA 1.061 57.593 56.400 0.220 0.000 0.919 110 E CB 0.199 30.018 29.700 0.198 0.000 0.955 110 E HN 0.769 nan 8.360 nan 0.000 0.455 111 G N 3.542 112.573 108.800 0.386 0.000 2.179 111 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.220 111 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.220 111 G C -0.193 174.839 174.900 0.220 0.000 0.990 111 G CA 0.022 45.351 45.100 0.382 0.000 0.646 111 G HN 0.670 nan 8.290 nan 0.000 0.517 112 Y N 2.718 123.068 120.300 0.083 0.000 2.805 112 Y HA 0.357 4.898 4.550 -0.014 0.000 0.331 112 Y C 0.731 176.638 175.900 0.012 0.000 1.241 112 Y CA 0.635 58.760 58.100 0.041 0.000 1.546 112 Y CB 0.423 38.900 38.460 0.029 0.000 1.248 112 Y HN 0.357 nan 8.280 nan 0.000 0.559 113 E N 7.312 127.252 120.200 -0.434 0.000 2.129 113 E HA 0.156 4.498 4.350 -0.013 0.000 0.283 113 E C -0.665 175.710 176.600 -0.376 0.000 1.080 113 E CA -0.281 55.931 56.400 -0.314 0.000 0.867 113 E CB 0.519 30.070 29.700 -0.248 0.000 1.056 113 E HN 0.606 nan 8.360 nan 0.000 0.404 114 L N 3.468 124.639 121.223 -0.086 0.000 2.456 114 L HA 0.031 4.363 4.340 -0.013 0.000 0.272 114 L C 1.509 178.370 176.870 -0.016 0.000 1.189 114 L CA 0.193 55.059 54.840 0.044 0.000 0.846 114 L CB 0.491 42.583 42.059 0.056 0.000 1.111 114 L HN 0.478 nan 8.230 nan 0.000 0.475 115 K N 0.222 120.641 120.400 0.032 0.000 2.432 115 K HA 0.040 4.352 4.320 -0.013 0.000 0.196 115 K C 0.426 177.033 176.600 0.012 0.000 1.038 115 K CA 0.476 56.769 56.287 0.010 0.000 0.986 115 K CB 0.219 32.740 32.500 0.035 0.000 0.782 115 K HN 0.609 nan 8.250 nan 0.000 0.485 116 T N -0.235 114.330 114.554 0.017 0.000 2.894 116 T HA 0.134 4.476 4.350 -0.013 0.000 0.309 116 T C -1.100 173.597 174.700 -0.005 0.000 1.208 116 T CA -0.655 61.456 62.100 0.018 0.000 1.016 116 T CB 1.715 70.604 68.868 0.035 0.000 1.192 116 T HN -0.136 nan 8.240 nan 0.000 0.491 117 T N 2.659 117.206 114.554 -0.010 0.000 2.902 117 T HA 0.288 4.630 4.350 -0.013 0.000 0.301 117 T C 0.197 174.788 174.700 -0.182 0.000 1.012 117 T CA -0.178 61.846 62.100 -0.125 0.000 1.151 117 T CB 0.311 69.098 68.868 -0.134 0.000 0.946 117 T HN 0.426 nan 8.240 nan 0.000 0.542 118 V N 4.875 124.619 119.914 -0.284 0.000 2.498 118 V HA 0.412 4.525 4.120 -0.013 0.000 0.279 118 V C -0.316 175.483 176.094 -0.492 0.000 1.048 118 V CA -0.384 61.779 62.300 -0.230 0.000 0.967 118 V CB 0.290 32.027 31.823 -0.142 0.000 0.988 118 V HN 0.707 nan 8.190 nan 0.000 0.473 119 F N 3.738 123.636 119.950 -0.087 0.000 2.495 119 F HA 0.662 5.193 4.527 0.007 0.000 0.327 119 F C 0.300 176.094 175.800 -0.009 0.000 1.103 119 F CA -0.503 57.462 58.000 -0.058 0.000 0.949 119 F CB 1.754 40.674 39.000 -0.134 0.000 1.142 119 F HN 0.620 nan 8.300 nan 0.000 0.457 120 E N 2.889 123.209 120.200 0.200 0.000 2.433 120 E HA 0.710 5.053 4.350 -0.013 0.000 0.278 120 E C -2.130 174.584 176.600 0.190 0.000 0.976 120 E CA -1.006 55.495 56.400 0.169 0.000 0.793 120 E CB 2.307 32.053 29.700 0.076 0.000 1.311 120 E HN 0.581 nan 8.360 nan 0.000 0.460 121 L N 1.214 122.539 121.223 0.170 0.000 2.346 121 L HA 0.550 4.882 4.340 -0.013 0.000 0.276 121 L C -0.464 176.482 176.870 0.126 0.000 1.006 121 L CA -1.003 53.924 54.840 0.145 0.000 0.817 121 L CB 2.107 44.254 42.059 0.147 0.000 1.272 121 L HN 0.501 nan 8.230 nan 0.000 0.421 122 S N 0.732 116.501 115.700 0.114 0.000 2.501 122 S HA 0.416 4.878 4.470 -0.013 0.000 0.301 122 S C -1.020 173.683 174.600 0.172 0.000 1.096 122 S CA -0.403 57.870 58.200 0.122 0.000 1.063 122 S CB 1.156 64.404 63.200 0.080 0.000 1.042 122 S HN 0.352 nan 8.310 nan 0.000 0.494 123 Y N 3.570 123.888 120.300 0.030 0.000 2.402 123 Y HA 0.203 4.744 4.550 -0.014 0.000 0.333 123 Y C 0.561 176.471 175.900 0.016 0.000 1.076 123 Y CA -0.527 57.585 58.100 0.020 0.000 1.299 123 Y CB 0.435 38.903 38.460 0.013 0.000 1.197 123 Y HN 0.400 nan 8.280 nan 0.000 0.517 124 K N 5.835 126.081 120.400 -0.257 0.000 2.083 124 K HA 0.041 4.353 4.320 -0.013 0.000 0.246 124 K C -0.950 175.374 176.600 -0.461 0.000 1.160 124 K CA 0.323 56.447 56.287 -0.271 0.000 1.060 124 K CB -0.455 31.941 32.500 -0.174 0.000 1.417 124 K HN 0.665 nan 8.250 nan 0.000 0.329 125 D N 2.330 122.517 120.400 -0.356 0.000 2.319 125 D HA 0.001 4.633 4.640 -0.013 0.000 0.237 125 D C 0.412 176.649 176.300 -0.105 0.000 1.353 125 D CA -0.364 53.470 54.000 -0.276 0.000 0.992 125 D CB 0.824 41.401 40.800 -0.373 0.000 1.368 125 D HN 0.327 nan 8.370 nan 0.000 0.564 126 D N 1.006 121.369 120.400 -0.062 0.000 2.182 126 D HA -0.216 4.416 4.640 -0.013 0.000 0.201 126 D C 1.625 177.925 176.300 -0.000 0.000 0.986 126 D CA 1.509 55.499 54.000 -0.016 0.000 0.847 126 D CB -0.307 40.493 40.800 0.001 0.000 0.942 126 D HN 0.267 nan 8.370 nan 0.000 0.467 127 S N -0.047 115.650 115.700 -0.005 0.000 2.423 127 S HA -0.051 4.411 4.470 -0.013 0.000 0.231 127 S C 1.846 176.458 174.600 0.020 0.000 1.014 127 S CA 0.347 58.553 58.200 0.010 0.000 0.965 127 S CB -0.693 62.512 63.200 0.009 0.000 0.785 127 S HN 0.352 nan 8.310 nan 0.000 0.495 128 L N 0.961 122.197 121.223 0.023 0.000 2.592 128 L HA 0.352 4.684 4.340 -0.013 0.000 0.227 128 L C 1.651 178.548 176.870 0.044 0.000 1.127 128 L CA 0.262 55.129 54.840 0.045 0.000 0.884 128 L CB -0.434 41.677 42.059 0.086 0.000 1.065 128 L HN 0.576 nan 8.230 nan 0.000 0.457 129 G N 0.192 109.012 108.800 0.033 0.000 2.160 129 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.251 129 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.251 129 G C -0.005 174.918 174.900 0.039 0.000 1.008 129 G CA 0.044 45.167 45.100 0.038 0.000 0.724 129 G HN 0.495 nan 8.290 nan 0.000 0.514 130 D N -1.025 119.393 120.400 0.030 0.000 2.812 130 D HA -0.130 4.502 4.640 -0.013 0.000 0.237 130 D C -1.608 174.735 176.300 0.072 0.000 1.162 130 D CA 1.418 55.440 54.000 0.037 0.000 0.740 130 D CB -0.903 39.909 40.800 0.020 0.000 1.000 130 D HN 0.573 nan 8.370 nan 0.000 0.416 131 P HA 0.067 nan 4.420 nan 0.000 0.271 131 P C 0.568 177.927 177.300 0.098 0.000 1.216 131 P CA -0.805 62.347 63.100 0.087 0.000 0.776 131 P CB 0.806 32.552 31.700 0.078 0.000 0.881 132 L N 5.174 126.443 121.223 0.076 0.000 2.601 132 L HA 0.073 4.406 4.340 -0.013 0.000 0.277 132 L C 0.126 177.057 176.870 0.101 0.000 1.219 132 L CA 0.658 55.550 54.840 0.087 0.000 0.915 132 L CB -0.860 41.242 42.059 0.072 0.000 1.160 132 L HN 0.317 nan 8.230 nan 0.000 0.494 133 I N 1.697 122.356 120.570 0.147 0.000 3.074 133 I HA 0.652 4.814 4.170 -0.013 0.000 0.310 133 I C -0.786 175.504 176.117 0.287 0.000 1.153 133 I CA -1.120 60.328 61.300 0.247 0.000 0.993 133 I CB 2.087 40.184 38.000 0.161 0.000 1.237 133 I HN 0.713 nan 8.210 nan 0.000 0.443 134 N N 0.858 119.795 118.700 0.396 0.000 2.530 134 N HA 0.300 5.033 4.740 -0.013 0.000 0.283 134 N C 0.027 175.571 175.510 0.056 0.000 1.238 134 N CA -0.383 52.742 53.050 0.124 0.000 0.971 134 N CB 0.468 38.965 38.487 0.016 0.000 1.195 134 N HN 0.624 nan 8.380 nan 0.000 0.583 135 D N -0.989 119.423 120.400 0.021 0.000 2.144 135 D HA -0.123 4.509 4.640 -0.013 0.000 0.199 135 D C 1.303 177.509 176.300 -0.157 0.000 0.984 135 D CA 1.586 55.553 54.000 -0.055 0.000 0.834 135 D CB -0.420 40.332 40.800 -0.079 0.000 0.955 135 D HN 0.546 nan 8.370 nan 0.000 0.465 136 Y N 0.212 120.506 120.300 -0.010 0.000 2.242 136 Y HA -0.093 4.452 4.550 -0.008 0.000 0.291 136 Y C 2.400 178.254 175.900 -0.076 0.000 1.137 136 Y CA 1.148 59.233 58.100 -0.024 0.000 1.181 136 Y CB -0.669 37.767 38.460 -0.040 0.000 0.989 136 Y HN 0.260 nan 8.280 nan 0.000 0.527 137 H N -0.963 118.179 119.070 0.120 0.000 2.321 137 H HA -0.141 4.408 4.556 -0.012 0.000 0.300 137 H C 2.349 177.623 175.328 -0.089 0.000 1.087 137 H CA 0.837 56.887 56.048 0.003 0.000 1.319 137 H CB -0.173 29.578 29.762 -0.017 0.000 1.379 137 H HN 0.372 nan 8.280 nan 0.000 0.501 138 A N 0.637 123.471 122.820 0.023 0.000 1.877 138 A HA -0.147 4.165 4.320 -0.013 0.000 0.216 138 A C 2.587 180.082 177.584 -0.148 0.000 1.186 138 A CA 1.724 53.715 52.037 -0.077 0.000 0.620 138 A CB -0.820 18.146 19.000 -0.057 0.000 0.822 138 A HN 0.230 nan 8.150 nan 0.000 0.443 139 V N -0.151 119.621 119.914 -0.237 0.000 2.427 139 V HA -0.138 3.975 4.120 -0.013 0.000 0.248 139 V C 2.782 178.755 176.094 -0.202 0.000 1.051 139 V CA 1.828 63.913 62.300 -0.358 0.000 1.048 139 V CB -1.341 29.984 31.823 -0.830 0.000 0.666 139 V HN 0.620 nan 8.190 nan 0.000 0.456 140 G N 0.732 109.472 108.800 -0.101 0.000 2.432 140 G HA2 -0.202 3.750 3.960 -0.013 0.000 0.219 140 G HA3 -0.202 3.750 3.960 -0.013 0.000 0.219 140 G C 1.383 176.256 174.900 -0.045 0.000 1.135 140 G CA 1.122 46.205 45.100 -0.029 0.000 0.767 140 G HN 0.699 nan 8.290 nan 0.000 0.550 141 I N -3.020 117.504 120.570 -0.077 0.000 3.875 141 I HA 0.495 4.657 4.170 -0.013 0.000 0.329 141 I C 1.388 177.458 176.117 -0.077 0.000 1.295 141 I CA 0.400 61.645 61.300 -0.091 0.000 1.129 141 I CB 0.137 38.035 38.000 -0.171 0.000 1.008 141 I HN 0.175 nan 8.210 nan 0.000 0.413 142 G N 1.510 110.260 108.800 -0.082 0.000 2.136 142 G HA2 -0.309 3.644 3.960 -0.013 0.000 0.242 142 G HA3 -0.309 3.644 3.960 -0.013 0.000 0.242 142 G C 0.948 175.821 174.900 -0.046 0.000 0.989 142 G CA 0.331 45.393 45.100 -0.063 0.000 0.682 142 G HN 0.705 nan 8.290 nan 0.000 0.522 143 A N -1.583 121.205 122.820 -0.053 0.000 2.067 143 A HA 0.561 4.873 4.320 -0.013 0.000 0.217 143 A C 1.353 178.921 177.584 -0.026 0.000 1.156 143 A CA 2.549 54.590 52.037 0.006 0.000 0.683 143 A CB 0.168 19.194 19.000 0.043 0.000 0.808 143 A HN 1.611 nan 8.150 nan 0.000 0.455 144 T N -2.822 111.679 114.554 -0.087 0.000 2.658 144 T HA 0.490 4.833 4.350 -0.013 0.000 0.305 144 T C -0.915 173.677 174.700 -0.180 0.000 1.551 144 T CA 0.210 62.241 62.100 -0.115 0.000 0.985 144 T CB 0.959 69.752 68.868 -0.124 0.000 1.731 144 T HN 0.585 nan 8.240 nan 0.000 0.486 145 T N -0.409 114.036 114.554 -0.182 0.000 2.930 145 T HA 0.632 4.975 4.350 -0.013 0.000 0.290 145 T C 0.660 175.232 174.700 -0.214 0.000 1.052 145 T CA -0.646 61.319 62.100 -0.225 0.000 1.017 145 T CB 0.951 69.757 68.868 -0.103 0.000 1.137 145 T HN 0.353 nan 8.240 nan 0.000 0.511 146 F N 0.766 120.670 119.950 -0.075 0.000 2.161 146 F HA 0.049 4.566 4.527 -0.017 0.000 0.300 146 F C 2.412 178.165 175.800 -0.079 0.000 1.089 146 F CA 1.335 59.280 58.000 -0.090 0.000 1.282 146 F CB -0.762 38.187 39.000 -0.086 0.000 1.010 146 F HN 0.586 nan 8.300 nan 0.000 0.485 147 E N -0.032 120.236 120.200 0.113 0.000 2.152 147 E HA -0.131 4.211 4.350 -0.013 0.000 0.192 147 E C 1.984 178.573 176.600 -0.018 0.000 0.983 147 E CA 0.995 57.420 56.400 0.042 0.000 0.818 147 E CB -0.296 29.424 29.700 0.033 0.000 0.758 147 E HN 0.395 nan 8.360 nan 0.000 0.467 148 E N 0.153 120.324 120.200 -0.048 0.000 2.072 148 E HA -0.094 4.249 4.350 -0.013 0.000 0.191 148 E C 1.894 178.393 176.600 -0.168 0.000 0.985 148 E CA 0.651 56.992 56.400 -0.098 0.000 0.801 148 E CB -0.035 29.608 29.700 -0.095 0.000 0.750 148 E HN 0.180 nan 8.360 nan 0.000 0.452 149 L N 1.256 122.381 121.223 -0.164 0.000 2.056 149 L HA -0.194 4.138 4.340 -0.013 0.000 0.207 149 L C 2.504 179.247 176.870 -0.211 0.000 1.078 149 L CA 0.944 55.618 54.840 -0.275 0.000 0.749 149 L CB -0.507 41.456 42.059 -0.160 0.000 0.901 149 L HN 0.303 nan 8.230 nan 0.000 0.433 150 N N 0.690 119.370 118.700 -0.033 0.000 2.104 150 N HA -0.277 4.455 4.740 -0.013 0.000 0.190 150 N C 1.922 177.403 175.510 -0.050 0.000 1.024 150 N CA 1.673 54.735 53.050 0.020 0.000 0.853 150 N CB 0.111 38.608 38.487 0.016 0.000 1.008 150 N HN 0.106 nan 8.380 nan 0.000 0.424 151 K N 1.340 121.679 120.400 -0.102 0.000 2.057 151 K HA 0.053 4.365 4.320 -0.013 0.000 0.206 151 K C 2.164 178.626 176.600 -0.231 0.000 1.050 151 K CA 0.873 57.087 56.287 -0.122 0.000 0.935 151 K CB -0.534 31.904 32.500 -0.102 0.000 0.715 151 K HN 0.255 nan 8.250 nan 0.000 0.439 152 I N 0.007 120.332 120.570 -0.409 0.000 2.151 152 I HA -0.334 3.828 4.170 -0.013 0.000 0.243 152 I C 1.740 177.566 176.117 -0.486 0.000 1.080 152 I CA 1.444 62.288 61.300 -0.758 0.000 1.339 152 I CB -0.318 37.147 38.000 -0.892 0.000 1.039 152 I HN 0.170 nan 8.210 nan 0.000 0.409 153 Y N 0.995 121.136 120.300 -0.264 0.000 2.242 153 Y HA -0.203 4.331 4.550 -0.027 0.000 0.291 153 Y C 2.518 178.290 175.900 -0.214 0.000 1.137 153 Y CA 1.038 58.989 58.100 -0.248 0.000 1.181 153 Y CB -0.685 37.589 38.460 -0.311 0.000 0.989 153 Y HN 0.232 nan 8.280 nan 0.000 0.527 154 E N -0.005 120.187 120.200 -0.014 0.000 2.051 154 E HA -0.198 4.144 4.350 -0.013 0.000 0.192 154 E C 2.146 178.766 176.600 0.034 0.000 0.991 154 E CA 1.638 58.030 56.400 -0.014 0.000 0.799 154 E CB -0.360 29.328 29.700 -0.020 0.000 0.748 154 E HN 0.437 nan 8.360 nan 0.000 0.449 155 I N 0.860 121.446 120.570 0.027 0.000 2.252 155 I HA -0.240 3.922 4.170 -0.013 0.000 0.245 155 I C 2.459 178.715 176.117 0.232 0.000 1.102 155 I CA 1.111 62.484 61.300 0.122 0.000 1.385 155 I CB -0.365 37.732 38.000 0.161 0.000 1.064 155 I HN 0.075 nan 8.210 nan 0.000 0.414 156 T N 0.776 115.495 114.554 0.276 0.000 2.720 156 T HA -0.186 4.157 4.350 -0.013 0.000 0.268 156 T C 2.060 177.028 174.700 0.446 0.000 1.037 156 T CA 1.539 63.903 62.100 0.440 0.000 1.144 156 T CB -0.332 68.820 68.868 0.474 0.000 0.864 156 T HN 0.485 nan 8.240 nan 0.000 0.444 157 A N 1.634 124.664 122.820 0.350 0.000 1.902 157 A HA -0.114 4.199 4.320 -0.013 0.000 0.217 157 A C 2.259 179.995 177.584 0.253 0.000 1.181 157 A CA 1.538 53.793 52.037 0.363 0.000 0.623 157 A CB -0.409 18.683 19.000 0.153 0.000 0.818 157 A HN 0.458 nan 8.150 nan 0.000 0.443 158 K N -0.443 120.062 120.400 0.176 0.000 2.057 158 K HA -0.078 4.235 4.320 -0.013 0.000 0.207 158 K C 1.871 178.548 176.600 0.128 0.000 1.049 158 K CA 1.416 57.779 56.287 0.127 0.000 0.931 158 K CB -0.396 32.159 32.500 0.092 0.000 0.714 158 K HN 0.299 nan 8.250 nan 0.000 0.440 159 V N 2.017 122.029 119.914 0.163 0.000 2.343 159 V HA -0.278 3.834 4.120 -0.013 0.000 0.247 159 V C 2.099 178.266 176.094 0.122 0.000 1.051 159 V CA 1.993 64.358 62.300 0.108 0.000 1.036 159 V CB -0.655 31.245 31.823 0.129 0.000 0.654 159 V HN 0.394 nan 8.190 nan 0.000 0.451 160 N N 0.211 119.094 118.700 0.304 0.000 2.104 160 N HA -0.195 4.538 4.740 -0.013 0.000 0.190 160 N C 1.821 177.434 175.510 0.172 0.000 1.024 160 N CA 1.582 54.831 53.050 0.333 0.000 0.853 160 N CB -0.163 38.564 38.487 0.399 0.000 1.008 160 N HN 0.407 nan 8.380 nan 0.000 0.424 161 E N 0.277 120.564 120.200 0.145 0.000 2.077 161 E HA -0.116 4.226 4.350 -0.013 0.000 0.193 161 E C 2.199 178.831 176.600 0.054 0.000 0.989 161 E CA 0.733 57.190 56.400 0.094 0.000 0.800 161 E CB -0.321 29.430 29.700 0.084 0.000 0.746 161 E HN 0.535 nan 8.360 nan 0.000 0.452 162 I N 0.753 121.343 120.570 0.034 0.000 2.179 162 I HA -0.266 3.896 4.170 -0.013 0.000 0.242 162 I C 2.471 178.570 176.117 -0.030 0.000 1.088 162 I CA 0.941 62.233 61.300 -0.012 0.000 1.357 162 I CB -0.263 37.715 38.000 -0.036 0.000 1.051 162 I HN 0.034 nan 8.210 nan 0.000 0.409 163 L N 0.227 121.438 121.223 -0.021 0.000 2.056 163 L HA -0.175 4.157 4.340 -0.013 0.000 0.207 163 L C 2.574 179.547 176.870 0.172 0.000 1.078 163 L CA 1.310 56.166 54.840 0.027 0.000 0.749 163 L CB -0.613 41.427 42.059 -0.032 0.000 0.901 163 L HN 0.173 nan 8.230 nan 0.000 0.433 164 K N 0.019 120.498 120.400 0.132 0.000 2.044 164 K HA -0.264 4.049 4.320 -0.013 0.000 0.210 164 K C 2.090 178.757 176.600 0.112 0.000 1.049 164 K CA 1.821 58.196 56.287 0.146 0.000 0.927 164 K CB -0.073 32.489 32.500 0.103 0.000 0.713 164 K HN 0.109 nan 8.250 nan 0.000 0.443 165 E N 0.746 120.977 120.200 0.052 0.000 2.072 165 E HA -0.090 4.252 4.350 -0.013 0.000 0.190 165 E C 1.710 178.293 176.600 -0.029 0.000 0.982 165 E CA 1.358 57.767 56.400 0.015 0.000 0.803 165 E CB -0.126 29.573 29.700 -0.001 0.000 0.755 165 E HN 0.276 nan 8.360 nan 0.000 0.453 166 A N -0.391 122.371 122.820 -0.096 0.000 1.902 166 A HA -0.115 4.197 4.320 -0.013 0.000 0.217 166 A C 2.028 179.435 177.584 -0.295 0.000 1.181 166 A CA 1.378 53.270 52.037 -0.242 0.000 0.623 166 A CB -0.842 17.922 19.000 -0.392 0.000 0.818 166 A HN 0.339 nan 8.150 nan 0.000 0.443 167 F N -0.048 119.862 119.950 -0.067 0.000 2.163 167 F HA -0.015 4.503 4.527 -0.015 0.000 0.297 167 F C 2.225 178.000 175.800 -0.042 0.000 1.094 167 F CA 1.590 59.546 58.000 -0.074 0.000 1.290 167 F CB -0.228 38.743 39.000 -0.048 0.000 1.017 167 F HN 0.179 nan 8.300 nan 0.000 0.483 168 K N 0.992 121.475 120.400 0.139 0.000 2.103 168 K HA -0.255 4.057 4.320 -0.013 0.000 0.207 168 K C 2.221 178.844 176.600 0.039 0.000 1.048 168 K CA 1.555 57.892 56.287 0.082 0.000 0.930 168 K CB -0.188 32.349 32.500 0.061 0.000 0.716 168 K HN 0.140 nan 8.250 nan 0.000 0.444 169 K N 0.071 120.473 120.400 0.003 0.000 2.152 169 K HA -0.143 4.170 4.320 -0.013 0.000 0.206 169 K C 1.008 177.599 176.600 -0.015 0.000 1.048 169 K CA 1.347 57.623 56.287 -0.018 0.000 0.933 169 K CB 0.213 32.682 32.500 -0.050 0.000 0.721 169 K HN 0.179 nan 8.250 nan 0.000 0.447 170 Q N 0.357 120.150 119.800 -0.011 0.000 2.201 170 Q HA 0.042 4.374 4.340 -0.013 0.000 0.217 170 Q C -0.465 175.554 176.000 0.031 0.000 0.860 170 Q CA -0.019 55.781 55.803 -0.006 0.000 0.984 170 Q CB 0.317 29.033 28.738 -0.037 0.000 1.095 170 Q HN 0.320 nan 8.270 nan 0.000 0.477 171 N N 0.457 119.184 118.700 0.045 0.000 2.754 171 N HA -0.179 4.553 4.740 -0.013 0.000 0.248 171 N C -1.278 174.283 175.510 0.085 0.000 1.093 171 N CA 0.372 53.456 53.050 0.058 0.000 0.699 171 N CB -0.986 37.527 38.487 0.043 0.000 1.016 171 N HN 0.330 nan 8.380 nan 0.000 0.552 172 I N -0.085 120.553 120.570 0.114 0.000 2.433 172 I HA 0.258 4.421 4.170 -0.013 0.000 0.292 172 I C 0.145 176.344 176.117 0.137 0.000 1.001 172 I CA -0.963 60.417 61.300 0.132 0.000 1.119 172 I CB 1.645 39.722 38.000 0.129 0.000 1.289 172 I HN 0.088 nan 8.210 nan 0.000 0.438 173 N N 6.258 125.029 118.700 0.119 0.000 2.437 173 N HA 0.189 4.922 4.740 -0.013 0.000 0.243 173 N C -0.939 174.555 175.510 -0.027 0.000 1.041 173 N CA -0.499 52.585 53.050 0.056 0.000 0.940 173 N CB 0.942 39.470 38.487 0.068 0.000 1.133 173 N HN 0.426 nan 8.380 nan 0.000 0.506 174 L N 6.306 127.518 121.223 -0.019 0.000 2.454 174 L HA 0.192 4.524 4.340 -0.013 0.000 0.284 174 L C 0.903 177.678 176.870 -0.157 0.000 1.139 174 L CA 0.226 55.020 54.840 -0.077 0.000 0.911 174 L CB -0.228 41.838 42.059 0.012 0.000 1.262 174 L HN 0.544 nan 8.230 nan 0.000 0.453 175 I N 2.542 122.909 120.570 -0.337 0.000 2.277 175 I HA 0.032 4.194 4.170 -0.013 0.000 0.243 175 I C 0.437 176.371 176.117 -0.305 0.000 1.094 175 I CA 0.864 61.880 61.300 -0.474 0.000 1.393 175 I CB -0.995 36.460 38.000 -0.908 0.000 1.078 175 I HN 0.757 nan 8.210 nan 0.000 0.417 176 D N -0.474 119.778 120.400 -0.248 0.000 2.671 176 D HA 0.481 5.113 4.640 -0.013 0.000 0.273 176 D C -0.724 175.533 176.300 -0.071 0.000 1.264 176 D CA -0.656 53.224 54.000 -0.201 0.000 0.788 176 D CB 1.327 41.988 40.800 -0.231 0.000 1.324 176 D HN 0.008 nan 8.370 nan 0.000 0.424 177 F N -3.053 116.774 119.950 -0.204 0.000 2.770 177 F HA 0.671 5.188 4.527 -0.017 0.000 0.313 177 F C -1.747 173.998 175.800 -0.092 0.000 1.154 177 F CA -1.072 56.818 58.000 -0.183 0.000 0.923 177 F CB 1.552 40.443 39.000 -0.182 0.000 1.301 177 F HN 0.411 nan 8.300 nan 0.000 0.449 178 K N 2.862 123.347 120.400 0.142 0.000 2.345 178 K HA 0.676 4.988 4.320 -0.013 0.000 0.255 178 K C -1.985 174.721 176.600 0.177 0.000 0.934 178 K CA -0.443 55.891 56.287 0.078 0.000 0.801 178 K CB 1.825 34.347 32.500 0.036 0.000 1.137 178 K HN 0.910 nan 8.250 nan 0.000 0.424 179 L N 2.467 123.783 121.223 0.155 0.000 2.333 179 L HA 0.547 4.879 4.340 -0.013 0.000 0.269 179 L C -0.019 176.864 176.870 0.022 0.000 1.010 179 L CA -0.915 53.976 54.840 0.085 0.000 0.818 179 L CB 1.996 44.121 42.059 0.110 0.000 1.306 179 L HN 0.592 nan 8.230 nan 0.000 0.430 180 E N 0.894 121.015 120.200 -0.133 0.000 2.288 180 E HA 0.596 4.938 4.350 -0.013 0.000 0.268 180 E C -1.686 174.699 176.600 -0.358 0.000 0.885 180 E CA -0.586 55.757 56.400 -0.096 0.000 0.767 180 E CB 2.787 32.457 29.700 -0.050 0.000 1.220 180 E HN 0.211 nan 8.360 nan 0.000 0.427 181 F N 0.118 120.064 119.950 -0.007 0.000 2.561 181 F HA 0.746 5.272 4.527 -0.002 0.000 0.321 181 F C 0.692 176.485 175.800 -0.012 0.000 1.065 181 F CA -0.471 57.524 58.000 -0.008 0.000 0.934 181 F CB 2.413 41.407 39.000 -0.010 0.000 1.215 181 F HN 0.508 nan 8.300 nan 0.000 0.471 182 G N 0.809 109.718 108.800 0.182 0.000 2.695 182 G HA2 0.597 4.549 3.960 -0.013 0.000 0.290 182 G HA3 0.597 4.549 3.960 -0.013 0.000 0.290 182 G C -2.158 172.832 174.900 0.150 0.000 1.410 182 G CA -0.996 44.180 45.100 0.126 0.000 0.844 182 G HN 0.473 nan 8.290 nan 0.000 0.478 183 R N -0.597 119.977 120.500 0.124 0.000 2.312 183 R HA 0.644 4.976 4.340 -0.013 0.000 0.311 183 R C -1.755 174.658 176.300 0.188 0.000 1.004 183 R CA -0.768 55.409 56.100 0.128 0.000 0.902 183 R CB 0.629 30.972 30.300 0.071 0.000 1.073 183 R HN 0.607 nan 8.270 nan 0.000 0.457 184 Y N 4.236 124.569 120.300 0.055 0.000 2.401 184 Y HA 0.197 4.738 4.550 -0.016 0.000 0.330 184 Y C -0.262 175.665 175.900 0.045 0.000 1.071 184 Y CA -0.876 57.255 58.100 0.051 0.000 1.049 184 Y CB 1.358 39.859 38.460 0.069 0.000 1.239 184 Y HN 0.928 nan 8.280 nan 0.000 0.437 185 N N 3.973 122.368 118.700 -0.507 0.000 2.708 185 N HA -0.198 4.534 4.740 -0.013 0.000 0.249 185 N C 0.830 176.283 175.510 -0.096 0.000 1.097 185 N CA 2.266 55.113 53.050 -0.339 0.000 0.710 185 N CB -1.152 37.133 38.487 -0.338 0.000 1.032 185 N HN 1.764 nan 8.380 nan 0.000 0.551 186 G N -1.907 106.863 108.800 -0.050 0.000 2.184 186 G HA2 -0.337 3.616 3.960 -0.013 0.000 0.264 186 G HA3 -0.337 3.616 3.960 -0.013 0.000 0.264 186 G C -0.127 174.794 174.900 0.035 0.000 0.975 186 G CA 0.799 45.897 45.100 -0.004 0.000 0.642 186 G HN 0.664 nan 8.290 nan 0.000 0.536 187 E N -0.633 119.614 120.200 0.078 0.000 2.212 187 E HA 0.627 4.969 4.350 -0.013 0.000 0.270 187 E C 0.046 176.726 176.600 0.134 0.000 0.956 187 E CA -1.011 55.453 56.400 0.107 0.000 0.825 187 E CB 1.568 31.355 29.700 0.144 0.000 1.167 187 E HN 0.266 nan 8.360 nan 0.000 0.400 188 I N 2.992 123.631 120.570 0.116 0.000 2.301 188 I HA 0.100 4.263 4.170 -0.013 0.000 0.292 188 I C -0.875 175.373 176.117 0.218 0.000 1.046 188 I CA -0.351 61.034 61.300 0.143 0.000 1.282 188 I CB 0.150 38.187 38.000 0.061 0.000 1.409 188 I HN 0.140 nan 8.210 nan 0.000 0.484 189 L N 7.009 128.383 121.223 0.252 0.000 2.334 189 L HA 0.425 4.757 4.340 -0.013 0.000 0.276 189 L C -0.325 176.672 176.870 0.211 0.000 1.014 189 L CA -0.662 54.316 54.840 0.229 0.000 0.815 189 L CB 1.536 43.691 42.059 0.161 0.000 1.268 189 L HN 0.383 nan 8.230 nan 0.000 0.428 190 L N 2.918 124.201 121.223 0.100 0.000 2.455 190 L HA 0.576 4.908 4.340 -0.013 0.000 0.272 190 L C 0.130 176.885 176.870 -0.191 0.000 1.174 190 L CA 0.755 55.421 54.840 -0.290 0.000 0.869 190 L CB 0.238 42.162 42.059 -0.225 0.000 1.130 190 L HN 0.813 nan 8.230 nan 0.000 0.474 191 A N 3.270 125.839 122.820 -0.418 0.000 2.985 191 A HA 0.709 5.021 4.320 -0.013 0.000 0.248 191 A C 0.099 177.312 177.584 -0.619 0.000 1.195 191 A CA 0.231 51.732 52.037 -0.894 0.000 0.798 191 A CB -0.133 18.562 19.000 -0.509 0.000 1.376 191 A HN 0.838 nan 8.150 nan 0.000 0.574 192 D N -1.174 118.941 120.400 -0.476 0.000 3.528 192 D HA -0.212 4.420 4.640 -0.013 0.000 0.163 192 D C 0.137 176.463 176.300 0.043 0.000 1.069 192 D CA 2.225 56.182 54.000 -0.071 0.000 1.082 192 D CB -0.530 40.247 40.800 -0.038 0.000 0.538 192 D HN 0.877 nan 8.370 nan 0.000 0.579 193 E N -0.118 120.171 120.200 0.149 0.000 2.340 193 E HA 0.607 4.949 4.350 -0.013 0.000 0.273 193 E C -1.076 175.708 176.600 0.307 0.000 0.891 193 E CA -0.707 55.841 56.400 0.247 0.000 0.757 193 E CB 1.117 30.979 29.700 0.270 0.000 1.231 193 E HN 0.421 nan 8.360 nan 0.000 0.439 194 I N 3.587 124.376 120.570 0.365 0.000 2.476 194 I HA 0.298 4.460 4.170 -0.013 0.000 0.281 194 I C -0.649 175.580 176.117 0.186 0.000 1.040 194 I CA -0.295 61.139 61.300 0.224 0.000 1.094 194 I CB 1.481 39.565 38.000 0.141 0.000 1.219 194 I HN 0.606 nan 8.210 nan 0.000 0.450 195 S N 4.791 120.573 115.700 0.136 0.000 2.688 195 S HA 0.575 5.037 4.470 -0.013 0.000 0.275 195 S C -2.663 171.969 174.600 0.053 0.000 1.175 195 S CA -1.192 57.084 58.200 0.127 0.000 0.818 195 S CB 1.982 65.240 63.200 0.097 0.000 1.157 195 S HN 0.162 nan 8.310 nan 0.000 0.482 196 P HA 0.116 nan 4.420 nan 0.000 0.234 196 P C 0.131 177.265 177.300 -0.277 0.000 1.167 196 P CA 0.880 63.804 63.100 -0.293 0.000 0.763 196 P CB -0.128 30.993 31.700 -0.966 0.000 0.835 197 D N -1.555 118.803 120.400 -0.070 0.000 2.234 197 D HA -0.057 4.575 4.640 -0.013 0.000 0.205 197 D C 1.511 177.812 176.300 0.003 0.000 0.962 197 D CA 1.419 55.455 54.000 0.058 0.000 0.855 197 D CB -0.371 40.512 40.800 0.137 0.000 0.951 197 D HN 0.233 nan 8.370 nan 0.000 0.500 198 T N -3.451 111.080 114.554 -0.038 0.000 3.091 198 T HA 0.340 4.682 4.350 -0.013 0.000 0.277 198 T C 0.376 175.016 174.700 -0.100 0.000 0.996 198 T CA -0.512 61.572 62.100 -0.027 0.000 0.897 198 T CB -0.486 68.409 68.868 0.045 0.000 1.109 198 T HN -0.054 nan 8.240 nan 0.000 0.534 199 C N 0.936 120.054 119.300 -0.303 0.000 2.889 199 C HA 0.715 5.167 4.460 -0.013 0.000 0.307 199 C C -0.222 174.369 174.990 -0.666 0.000 1.251 199 C CA -1.289 57.392 59.018 -0.562 0.000 1.593 199 C CB 1.923 28.942 27.740 -1.203 0.000 2.104 199 C HN 0.434 nan 8.230 nan 0.000 0.476 200 R N 0.740 120.882 120.500 -0.598 0.000 2.338 200 R HA 0.638 4.970 4.340 -0.013 0.000 0.317 200 R C -1.811 174.160 176.300 -0.548 0.000 0.968 200 R CA -0.202 55.632 56.100 -0.443 0.000 0.849 200 R CB 0.910 31.052 30.300 -0.263 0.000 1.128 200 R HN 0.512 nan 8.270 nan 0.000 0.448 201 F N 2.729 122.622 119.950 -0.094 0.000 2.499 201 F HA 0.395 4.914 4.527 -0.014 0.000 0.333 201 F C -0.711 175.218 175.800 0.214 0.000 1.138 201 F CA -1.047 56.884 58.000 -0.115 0.000 0.945 201 F CB 1.139 40.033 39.000 -0.177 0.000 1.181 201 F HN 0.317 nan 8.300 nan 0.000 0.435 202 W N 1.730 123.096 121.300 0.110 0.000 2.632 202 W HA 0.309 4.963 4.660 -0.010 0.000 0.328 202 W C -0.163 176.392 176.519 0.060 0.000 1.044 202 W CA -1.777 55.610 57.345 0.070 0.000 1.225 202 W CB 1.133 30.620 29.460 0.045 0.000 1.396 202 W HN 0.429 nan 8.180 nan 0.000 0.499 203 D N 1.137 121.693 120.400 0.260 0.000 2.488 203 D HA 0.249 4.881 4.640 -0.013 0.000 0.238 203 D C 1.193 177.597 176.300 0.173 0.000 1.138 203 D CA 0.559 54.657 54.000 0.163 0.000 0.873 203 D CB 1.263 42.122 40.800 0.099 0.000 1.183 203 D HN 0.411 nan 8.370 nan 0.000 0.458 204 A N 2.826 125.726 122.820 0.134 0.000 2.119 204 A HA -0.053 4.259 4.320 -0.013 0.000 0.217 204 A C 1.912 179.554 177.584 0.097 0.000 1.153 204 A CA 1.272 53.382 52.037 0.122 0.000 0.692 204 A CB -0.135 18.921 19.000 0.092 0.000 0.799 204 A HN 0.664 nan 8.150 nan 0.000 0.458 205 T N -0.987 113.613 114.554 0.077 0.000 3.004 205 T HA -0.021 4.321 4.350 -0.013 0.000 0.243 205 T C 2.036 176.765 174.700 0.048 0.000 1.020 205 T CA 1.638 63.771 62.100 0.055 0.000 1.145 205 T CB -0.202 68.690 68.868 0.040 0.000 0.876 205 T HN 0.684 nan 8.240 nan 0.000 0.449 206 T N -1.311 113.269 114.554 0.044 0.000 3.022 206 T HA 0.425 4.767 4.350 -0.013 0.000 0.250 206 T C 1.878 176.574 174.700 -0.007 0.000 1.060 206 T CA 0.829 62.938 62.100 0.016 0.000 1.013 206 T CB 0.081 68.953 68.868 0.007 0.000 0.982 206 T HN 0.513 nan 8.240 nan 0.000 0.508 207 G N 1.640 110.456 108.800 0.028 0.000 2.184 207 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.264 207 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.264 207 G C -0.113 174.676 174.900 -0.186 0.000 0.975 207 G CA 0.337 45.406 45.100 -0.051 0.000 0.642 207 G HN 0.901 nan 8.290 nan 0.000 0.536 208 E N 1.088 121.246 120.200 -0.069 0.000 2.465 208 E HA 0.253 4.595 4.350 -0.013 0.000 0.260 208 E C 0.456 177.036 176.600 -0.033 0.000 0.980 208 E CA 0.003 56.360 56.400 -0.071 0.000 0.927 208 E CB 0.254 29.952 29.700 -0.004 0.000 0.934 208 E HN 0.398 nan 8.360 nan 0.000 0.459 209 K N 4.639 124.997 120.400 -0.071 0.000 2.249 209 K HA 0.186 4.498 4.320 -0.013 0.000 0.280 209 K C -0.001 176.691 176.600 0.153 0.000 1.033 209 K CA 0.170 56.498 56.287 0.068 0.000 0.946 209 K CB 0.766 33.280 32.500 0.023 0.000 1.005 209 K HN 0.561 nan 8.250 nan 0.000 0.469 210 M N 3.043 122.786 119.600 0.238 0.000 3.101 210 M HA 0.125 4.597 4.480 -0.013 0.000 0.307 210 M C -1.224 175.221 176.300 0.241 0.000 1.315 210 M CA -0.440 54.994 55.300 0.223 0.000 0.734 210 M CB 0.153 32.860 32.600 0.178 0.000 1.392 210 M HN 0.640 nan 8.290 nan 0.000 0.496 211 D N -2.036 118.500 120.400 0.226 0.000 2.946 211 D HA 0.182 4.814 4.640 -0.013 0.000 0.337 211 D C 0.249 176.715 176.300 0.277 0.000 1.332 211 D CA -0.881 53.181 54.000 0.102 0.000 0.935 211 D CB 0.759 41.571 40.800 0.020 0.000 1.440 211 D HN -0.051 nan 8.370 nan 0.000 0.540 212 K N -0.834 119.699 120.400 0.221 0.000 2.360 212 K HA -0.121 4.192 4.320 -0.013 0.000 0.201 212 K C 0.469 177.239 176.600 0.284 0.000 1.046 212 K CA 1.130 57.626 56.287 0.348 0.000 0.945 212 K CB -0.181 32.472 32.500 0.255 0.000 0.750 212 K HN 0.280 nan 8.250 nan 0.000 0.464 213 D N 0.731 121.246 120.400 0.192 0.000 2.263 213 D HA -0.128 4.504 4.640 -0.013 0.000 0.208 213 D C 1.660 178.048 176.300 0.146 0.000 0.971 213 D CA 0.783 54.871 54.000 0.148 0.000 0.867 213 D CB 0.096 40.982 40.800 0.144 0.000 0.929 213 D HN 0.273 nan 8.370 nan 0.000 0.492 214 R N -0.479 120.138 120.500 0.195 0.000 2.115 214 R HA -0.112 4.220 4.340 -0.013 0.000 0.230 214 R C 2.189 178.600 176.300 0.186 0.000 1.111 214 R CA 0.668 56.869 56.100 0.167 0.000 0.976 214 R CB -0.373 30.038 30.300 0.185 0.000 0.870 214 R HN 0.253 nan 8.270 nan 0.000 0.445 215 F N 1.778 121.785 119.950 0.095 0.000 2.128 215 F HA -0.044 4.474 4.527 -0.014 0.000 0.295 215 F C 2.161 178.013 175.800 0.087 0.000 1.100 215 F CA 1.124 59.166 58.000 0.071 0.000 1.260 215 F CB -0.093 38.941 39.000 0.055 0.000 1.009 215 F HN -0.258 nan 8.300 nan 0.000 0.476 216 R N 0.218 120.573 120.500 -0.240 0.000 2.105 216 R HA -0.072 4.260 4.340 -0.013 0.000 0.239 216 R C 1.639 177.896 176.300 -0.072 0.000 1.135 216 R CA 1.632 57.540 56.100 -0.319 0.000 0.967 216 R CB -0.328 29.895 30.300 -0.130 0.000 0.861 216 R HN 0.320 nan 8.270 nan 0.000 0.442 217 R N 0.462 120.949 120.500 -0.020 0.000 2.468 217 R HA 0.071 4.403 4.340 -0.013 0.000 0.280 217 R C -0.627 175.667 176.300 -0.011 0.000 0.963 217 R CA -0.107 56.000 56.100 0.012 0.000 1.083 217 R CB 0.491 30.811 30.300 0.034 0.000 1.200 217 R HN 0.101 nan 8.270 nan 0.000 0.541 218 D N 0.681 121.061 120.400 -0.033 0.000 2.723 218 D HA -0.210 4.422 4.640 -0.013 0.000 0.236 218 D C 0.470 176.781 176.300 0.018 0.000 1.138 218 D CA 1.035 55.031 54.000 -0.006 0.000 0.676 218 D CB -0.958 39.831 40.800 -0.018 0.000 1.069 218 D HN 0.392 nan 8.370 nan 0.000 0.430 219 M N -0.476 119.146 119.600 0.036 0.000 2.556 219 M HA 0.179 4.651 4.480 -0.013 0.000 0.245 219 M C 1.392 177.717 176.300 0.041 0.000 1.128 219 M CA 0.982 56.301 55.300 0.033 0.000 1.069 219 M CB 0.511 33.132 32.600 0.036 0.000 1.469 219 M HN 0.292 nan 8.290 nan 0.000 0.494 220 G N 1.575 110.408 108.800 0.056 0.000 2.860 220 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.553 220 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.553 220 G C -0.152 174.782 174.900 0.057 0.000 1.439 220 G CA -0.171 44.961 45.100 0.052 0.000 0.879 220 G HN 0.702 nan 8.290 nan 0.000 0.545 221 N N -1.851 116.875 118.700 0.044 0.000 2.714 221 N HA -0.220 4.513 4.740 -0.013 0.000 0.252 221 N C 1.425 176.970 175.510 0.057 0.000 1.014 221 N CA 0.573 53.649 53.050 0.042 0.000 0.735 221 N CB -0.679 37.834 38.487 0.042 0.000 0.924 221 N HN 0.858 nan 8.380 nan 0.000 0.540 222 V N -0.208 119.732 119.914 0.042 0.000 2.270 222 V HA -0.201 3.911 4.120 -0.013 0.000 0.245 222 V C 2.133 178.198 176.094 -0.049 0.000 1.043 222 V CA 1.946 64.268 62.300 0.036 0.000 1.014 222 V CB -0.322 31.496 31.823 -0.008 0.000 0.645 222 V HN 0.472 nan 8.190 nan 0.000 0.447 223 I N 0.762 121.259 120.570 -0.121 0.000 2.361 223 I HA -0.178 3.984 4.170 -0.013 0.000 0.251 223 I C 2.161 178.289 176.117 0.018 0.000 1.133 223 I CA 1.391 62.605 61.300 -0.143 0.000 1.413 223 I CB -0.526 37.401 38.000 -0.121 0.000 1.073 223 I HN 0.275 nan 8.210 nan 0.000 0.424 224 N N 0.724 119.448 118.700 0.041 0.000 2.166 224 N HA -0.111 4.621 4.740 -0.013 0.000 0.186 224 N C 1.897 177.477 175.510 0.116 0.000 1.019 224 N CA 1.420 54.510 53.050 0.066 0.000 0.856 224 N CB -0.773 37.744 38.487 0.049 0.000 0.993 224 N HN 0.531 nan 8.380 nan 0.000 0.426 225 G N -0.587 108.316 108.800 0.172 0.000 2.402 225 G HA2 -0.201 3.752 3.960 -0.013 0.000 0.216 225 G HA3 -0.201 3.752 3.960 -0.013 0.000 0.216 225 G C 1.393 176.462 174.900 0.281 0.000 1.162 225 G CA 0.308 45.539 45.100 0.219 0.000 0.777 225 G HN 0.371 nan 8.290 nan 0.000 0.539 226 Y N 0.496 120.838 120.300 0.069 0.000 2.200 226 Y HA -0.054 4.489 4.550 -0.012 0.000 0.290 226 Y C 3.227 179.144 175.900 0.029 0.000 1.137 226 Y CA 0.872 59.011 58.100 0.064 0.000 1.163 226 Y CB -0.009 38.485 38.460 0.057 0.000 0.988 226 Y HN 0.030 nan 8.280 nan 0.000 0.518 227 R N -0.020 120.594 120.500 0.190 0.000 2.096 227 R HA -0.197 4.135 4.340 -0.013 0.000 0.235 227 R C 2.055 178.391 176.300 0.059 0.000 1.127 227 R CA 1.601 57.757 56.100 0.094 0.000 0.968 227 R CB -0.226 30.112 30.300 0.064 0.000 0.861 227 R HN 0.269 nan 8.270 nan 0.000 0.440 228 E N 0.624 120.864 120.200 0.066 0.000 2.072 228 E HA -0.121 4.221 4.350 -0.013 0.000 0.191 228 E C 1.834 178.436 176.600 0.003 0.000 0.985 228 E CA 1.087 57.508 56.400 0.036 0.000 0.801 228 E CB -0.068 29.660 29.700 0.048 0.000 0.750 228 E HN 0.014 nan 8.360 nan 0.000 0.452 229 V N 0.753 120.659 119.914 -0.013 0.000 2.287 229 V HA -0.242 3.870 4.120 -0.013 0.000 0.248 229 V C 2.429 178.481 176.094 -0.069 0.000 1.053 229 V CA 1.762 64.001 62.300 -0.100 0.000 1.027 229 V CB -0.648 31.038 31.823 -0.227 0.000 0.646 229 V HN 0.344 nan 8.190 nan 0.000 0.447 230 L N 0.773 121.978 121.223 -0.030 0.000 2.046 230 L HA -0.133 4.200 4.340 -0.013 0.000 0.208 230 L C 2.193 179.041 176.870 -0.037 0.000 1.077 230 L CA 1.942 56.763 54.840 -0.031 0.000 0.747 230 L CB -1.054 41.002 42.059 -0.005 0.000 0.896 230 L HN 0.297 nan 8.230 nan 0.000 0.432 231 N N 0.145 118.833 118.700 -0.020 0.000 2.069 231 N HA -0.191 4.541 4.740 -0.013 0.000 0.191 231 N C 1.936 177.425 175.510 -0.036 0.000 1.031 231 N CA 1.701 54.738 53.050 -0.021 0.000 0.852 231 N CB -0.292 38.191 38.487 -0.007 0.000 1.018 231 N HN 0.418 nan 8.380 nan 0.000 0.423 232 R N 0.401 120.877 120.500 -0.040 0.000 2.092 232 R HA 0.052 4.384 4.340 -0.013 0.000 0.231 232 R C 2.259 178.507 176.300 -0.088 0.000 1.119 232 R CA 0.623 56.692 56.100 -0.050 0.000 0.970 232 R CB -0.412 29.866 30.300 -0.037 0.000 0.864 232 R HN 0.227 nan 8.270 nan 0.000 0.440 233 L N 0.321 121.475 121.223 -0.115 0.000 2.191 233 L HA -0.141 4.191 4.340 -0.013 0.000 0.212 233 L C 1.965 178.759 176.870 -0.128 0.000 1.103 233 L CA 1.264 56.001 54.840 -0.170 0.000 0.769 233 L CB -0.172 41.772 42.059 -0.191 0.000 0.908 233 L HN 0.114 nan 8.230 nan 0.000 0.438 234 R N -0.582 119.866 120.500 -0.087 0.000 2.320 234 R HA 0.065 4.397 4.340 -0.013 0.000 0.211 234 R C 0.321 176.587 176.300 -0.055 0.000 0.931 234 R CA -0.359 55.701 56.100 -0.066 0.000 1.071 234 R CB -0.103 30.168 30.300 -0.048 0.000 1.025 234 R HN 0.326 nan 8.270 nan 0.000 0.495 235 N N 0.000 118.664 118.700 -0.060 0.000 1.763 235 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 235 N CA 0.000 53.022 53.050 -0.048 0.000 0.885 235 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 235 N HN 0.000 nan 8.380 nan 0.000 0.667