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 2dda_1_C DATA FIRST_RESID 4 DATA SEQUENCE KNYQKEIVDK HNALRRSVKP TARNMLQMKW NSRAAQNAKR WANRcTFAHS DATA SEQUENCE PPNKRTVGKL RcGENIFMSS QPFPWSGVVQ AWYDEIKNFV YGIGAKPPGS DATA SEQUENCE VIGHYTQVVW YKSYLIGcAS AKcSSSKYLY VcQYcPAGNI RGSIATPYKS DATA SEQUENCE GPPcADcPSA cVNKLcTNPc KRNNDFSNcK SLAKKSKcQT EWIKKKcPAS DATA SEQUENCE cFcHNKII 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.305 56.287 0.030 0.000 0.838 4 K CB 0.000 32.535 32.500 0.058 0.000 1.064 5 N N 0.812 119.521 118.700 0.015 0.000 2.889 5 N HA -0.177 4.563 4.740 -0.000 0.000 0.286 5 N C 0.210 175.675 175.510 -0.075 0.000 1.721 5 N CA 0.905 53.922 53.050 -0.055 0.000 1.506 5 N CB -0.382 38.014 38.487 -0.151 0.000 0.882 5 N HN 0.594 nan 8.380 nan 0.000 0.501 6 Y N 2.194 122.443 120.300 -0.086 0.000 2.373 6 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 6 Y C 1.990 177.704 175.900 -0.309 0.000 1.129 6 Y CA 1.306 59.363 58.100 -0.072 0.000 1.226 6 Y CB -0.233 38.275 38.460 0.080 0.000 1.000 6 Y HN 0.581 nan 8.280 nan 0.000 0.549 7 Q N 1.078 120.165 119.800 -1.189 0.000 2.046 7 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 7 Q C 2.196 177.821 176.000 -0.626 0.000 0.975 7 Q CA 1.637 56.584 55.803 -1.427 0.000 0.836 7 Q CB -0.173 27.377 28.738 -1.980 0.000 0.896 7 Q HN 0.522 nan 8.270 nan 0.000 0.428 8 K N 1.086 121.231 120.400 -0.425 0.000 2.026 8 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 8 K C 2.049 178.600 176.600 -0.082 0.000 1.048 8 K CA 1.299 57.470 56.287 -0.194 0.000 0.929 8 K CB 0.039 32.447 32.500 -0.153 0.000 0.713 8 K HN 0.162 nan 8.250 nan 0.000 0.439 9 E N 0.622 120.786 120.200 -0.060 0.000 2.049 9 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 9 E C 1.960 178.612 176.600 0.087 0.000 1.007 9 E CA 1.707 58.130 56.400 0.039 0.000 0.809 9 E CB -0.113 29.652 29.700 0.109 0.000 0.749 9 E HN 0.300 nan 8.360 nan 0.000 0.450 10 I N 0.298 120.907 120.570 0.066 0.000 2.163 10 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 10 I C 2.432 178.733 176.117 0.306 0.000 1.085 10 I CA 0.914 62.326 61.300 0.187 0.000 1.347 10 I CB -0.198 37.852 38.000 0.084 0.000 1.044 10 I HN 0.081 nan 8.210 nan 0.000 0.408 11 V N 0.556 120.578 119.914 0.179 0.000 2.358 11 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 11 V C 2.015 178.204 176.094 0.158 0.000 1.047 11 V CA 1.980 64.384 62.300 0.173 0.000 1.035 11 V CB -0.664 31.228 31.823 0.115 0.000 0.658 11 V HN 0.379 nan 8.190 nan 0.000 0.452 12 D N -0.172 120.287 120.400 0.098 0.000 2.117 12 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 12 D C 2.145 178.489 176.300 0.073 0.000 0.987 12 D CA 1.182 55.222 54.000 0.067 0.000 0.829 12 D CB -0.213 40.607 40.800 0.034 0.000 0.961 12 D HN 0.249 nan 8.370 nan 0.000 0.460 13 K N 0.232 120.685 120.400 0.087 0.000 2.002 13 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 13 K C 1.920 178.527 176.600 0.013 0.000 1.048 13 K CA 1.469 57.776 56.287 0.033 0.000 0.930 13 K CB -0.661 31.855 32.500 0.027 0.000 0.714 13 K HN 0.222 nan 8.250 nan 0.000 0.438 14 H N 0.035 119.169 119.070 0.106 0.000 2.289 14 H HA -0.099 4.457 4.556 -0.000 0.000 0.294 14 H C 1.783 177.159 175.328 0.080 0.000 1.095 14 H CA 2.198 58.324 56.048 0.130 0.000 1.256 14 H CB -0.156 29.710 29.762 0.173 0.000 1.359 14 H HN 0.293 nan 8.280 nan 0.000 0.487 15 N N -0.043 118.767 118.700 0.183 0.000 2.244 15 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 15 N C 1.960 177.497 175.510 0.045 0.000 1.016 15 N CA 0.963 54.077 53.050 0.107 0.000 0.866 15 N CB -0.363 38.177 38.487 0.089 0.000 0.980 15 N HN 0.405 nan 8.380 nan 0.000 0.430 16 A N 1.252 124.085 122.820 0.021 0.000 1.877 16 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 16 A C 2.350 179.895 177.584 -0.065 0.000 1.186 16 A CA 0.986 53.009 52.037 -0.023 0.000 0.620 16 A CB -0.758 18.222 19.000 -0.034 0.000 0.822 16 A HN 0.215 nan 8.150 nan 0.000 0.443 17 L N -1.356 119.806 121.223 -0.102 0.000 2.093 17 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 17 L C 2.840 179.681 176.870 -0.049 0.000 1.085 17 L CA 1.332 56.053 54.840 -0.199 0.000 0.755 17 L CB -0.379 41.497 42.059 -0.305 0.000 0.904 17 L HN 0.331 nan 8.230 nan 0.000 0.435 18 R N 0.146 120.652 120.500 0.009 0.000 2.115 18 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 18 R C 2.280 178.548 176.300 -0.053 0.000 1.100 18 R CA 1.188 57.290 56.100 0.004 0.000 0.980 18 R CB -0.175 30.155 30.300 0.051 0.000 0.875 18 R HN 0.425 nan 8.270 nan 0.000 0.445 19 R N -0.550 119.931 120.500 -0.032 0.000 2.297 19 R HA 0.175 4.514 4.340 -0.000 0.000 0.197 19 R C 0.909 177.184 176.300 -0.041 0.000 0.943 19 R CA 0.954 57.030 56.100 -0.040 0.000 1.038 19 R CB 0.315 30.605 30.300 -0.018 0.000 0.957 19 R HN -0.090 nan 8.270 nan 0.000 0.484 20 S N 1.012 116.691 115.700 -0.035 0.000 2.540 20 S HA 0.100 4.570 4.470 -0.000 0.000 0.218 20 S C 0.727 175.339 174.600 0.020 0.000 0.977 20 S CA -0.037 58.155 58.200 -0.014 0.000 0.918 20 S CB 0.571 63.755 63.200 -0.025 0.000 0.806 20 S HN 0.338 nan 8.310 nan 0.000 0.496 21 V N 1.509 121.427 119.914 0.006 0.000 2.814 21 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 21 V C -0.102 176.025 176.094 0.054 0.000 1.089 21 V CA -0.145 62.191 62.300 0.059 0.000 1.212 21 V CB 0.307 32.038 31.823 -0.153 0.000 0.912 21 V HN 0.239 nan 8.190 nan 0.000 0.497 22 K N 5.546 126.033 120.400 0.145 0.000 2.507 22 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 22 K C -2.552 174.135 176.600 0.146 0.000 0.943 22 K CA -1.818 54.535 56.287 0.110 0.000 0.808 22 K CB 1.871 34.426 32.500 0.092 0.000 1.142 22 K HN 0.837 nan 8.250 nan 0.000 0.426 23 P HA 0.004 nan 4.420 nan 0.000 0.269 23 P C -0.205 177.133 177.300 0.063 0.000 1.209 23 P CA -0.189 62.896 63.100 -0.025 0.000 0.776 23 P CB 0.495 32.053 31.700 -0.238 0.000 0.876 24 T N -1.006 113.559 114.554 0.019 0.000 2.724 24 T HA 0.377 4.727 4.350 -0.000 0.000 0.324 24 T C 0.237 174.965 174.700 0.046 0.000 1.071 24 T CA -0.480 61.618 62.100 -0.002 0.000 1.061 24 T CB 0.102 68.965 68.868 -0.008 0.000 0.990 24 T HN 0.635 nan 8.240 nan 0.000 0.543 25 A N 0.671 123.476 122.820 -0.026 0.000 2.343 25 A HA 0.569 4.889 4.320 -0.000 0.000 0.308 25 A C 1.021 178.625 177.584 0.032 0.000 1.092 25 A CA -1.092 50.970 52.037 0.042 0.000 0.751 25 A CB 1.237 20.106 19.000 -0.219 0.000 1.203 25 A HN 0.874 nan 8.150 nan 0.000 0.452 26 R N 1.290 121.827 120.500 0.061 0.000 2.153 26 R HA -0.044 4.296 4.340 -0.000 0.000 0.218 26 R C 0.311 176.633 176.300 0.036 0.000 1.072 26 R CA 1.374 57.493 56.100 0.033 0.000 0.990 26 R CB 0.116 30.430 30.300 0.023 0.000 0.889 26 R HN 0.797 nan 8.270 nan 0.000 0.452 27 N N -0.153 118.581 118.700 0.056 0.000 2.451 27 N HA 0.029 4.769 4.740 -0.000 0.000 0.271 27 N C -0.568 175.038 175.510 0.160 0.000 1.410 27 N CA -0.339 52.766 53.050 0.093 0.000 0.884 27 N CB 0.254 38.784 38.487 0.072 0.000 1.332 27 N HN -0.042 nan 8.380 nan 0.000 0.498 28 M N 1.605 121.260 119.600 0.092 0.000 2.194 28 M HA 0.334 4.814 4.480 -0.000 0.000 0.347 28 M C -0.756 175.589 176.300 0.074 0.000 1.439 28 M CA -0.340 55.008 55.300 0.081 0.000 1.131 28 M CB 0.259 32.842 32.600 -0.029 0.000 1.733 28 M HN 0.134 nan 8.290 nan 0.000 0.467 29 L N 4.032 125.312 121.223 0.095 0.000 2.417 29 L HA 0.228 4.568 4.340 -0.000 0.000 0.268 29 L C 0.573 177.494 176.870 0.085 0.000 1.158 29 L CA -0.204 54.681 54.840 0.074 0.000 0.819 29 L CB 0.696 42.800 42.059 0.075 0.000 1.112 29 L HN 0.633 nan 8.230 nan 0.000 0.458 30 Q N 2.710 122.552 119.800 0.070 0.000 2.337 30 Q HA 0.196 4.536 4.340 -0.000 0.000 0.270 30 Q C -0.644 175.430 176.000 0.123 0.000 1.002 30 Q CA -0.059 55.793 55.803 0.082 0.000 0.888 30 Q CB 0.836 29.609 28.738 0.058 0.000 1.222 30 Q HN 0.516 nan 8.270 nan 0.000 0.400 31 M N 3.837 123.509 119.600 0.119 0.000 2.274 31 M HA 0.313 4.793 4.480 -0.000 0.000 0.344 31 M C -0.521 175.836 176.300 0.094 0.000 1.161 31 M CA 0.031 55.396 55.300 0.108 0.000 1.126 31 M CB 1.186 33.835 32.600 0.080 0.000 1.522 31 M HN 0.569 nan 8.290 nan 0.000 0.461 32 K N 1.153 121.598 120.400 0.076 0.000 2.536 32 K HA 0.357 4.677 4.320 -0.000 0.000 0.269 32 K C -1.488 175.150 176.600 0.065 0.000 0.965 32 K CA -0.997 55.345 56.287 0.091 0.000 0.860 32 K CB 1.722 34.285 32.500 0.105 0.000 1.423 32 K HN 0.706 nan 8.250 nan 0.000 0.438 33 W N 3.241 124.484 121.300 -0.094 0.000 2.190 33 W HA 0.138 4.798 4.660 -0.000 0.000 0.330 33 W C -0.886 175.569 176.519 -0.107 0.000 1.299 33 W CA 0.364 57.632 57.345 -0.129 0.000 1.215 33 W CB 1.014 30.391 29.460 -0.139 0.000 1.147 33 W HN 0.725 nan 8.180 nan 0.000 0.563 34 N N 2.964 121.351 118.700 -0.522 0.000 2.399 34 N HA 0.070 4.810 4.740 -0.000 0.000 0.284 34 N C 0.080 175.349 175.510 -0.401 0.000 1.025 34 N CA -0.203 52.649 53.050 -0.330 0.000 0.885 34 N CB 1.978 40.280 38.487 -0.309 0.000 1.339 34 N HN 0.289 nan 8.380 nan 0.000 0.487 35 S N 2.671 118.317 115.700 -0.091 0.000 2.402 35 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 35 S C 1.684 176.263 174.600 -0.036 0.000 1.021 35 S CA 0.881 59.098 58.200 0.028 0.000 0.974 35 S CB 0.115 63.380 63.200 0.108 0.000 0.800 35 S HN 0.587 nan 8.310 nan 0.000 0.484 36 R N 0.962 121.416 120.500 -0.077 0.000 2.090 36 R HA 0.083 4.423 4.340 -0.000 0.000 0.228 36 R C 2.562 178.793 176.300 -0.114 0.000 1.110 36 R CA 1.076 57.134 56.100 -0.071 0.000 0.973 36 R CB -0.392 29.868 30.300 -0.066 0.000 0.869 36 R HN 0.377 nan 8.270 nan 0.000 0.440 37 A N 1.471 124.167 122.820 -0.206 0.000 1.858 37 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 37 A C 2.402 179.843 177.584 -0.237 0.000 1.190 37 A CA 1.656 53.541 52.037 -0.253 0.000 0.617 37 A CB -0.749 18.025 19.000 -0.377 0.000 0.827 37 A HN 0.368 nan 8.150 nan 0.000 0.443 38 A N -0.696 121.927 122.820 -0.329 0.000 1.917 38 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 38 A C 2.122 179.722 177.584 0.027 0.000 1.182 38 A CA 1.996 53.933 52.037 -0.167 0.000 0.633 38 A CB -0.710 18.272 19.000 -0.031 0.000 0.819 38 A HN 0.669 nan 8.150 nan 0.000 0.448 39 Q N -0.512 119.304 119.800 0.026 0.000 2.061 39 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 39 Q C 1.974 178.011 176.000 0.062 0.000 0.984 39 Q CA 1.656 57.495 55.803 0.060 0.000 0.846 39 Q CB -0.232 28.530 28.738 0.041 0.000 0.902 39 Q HN 0.678 nan 8.270 nan 0.000 0.421 40 N N 0.379 119.094 118.700 0.026 0.000 2.084 40 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 40 N C 1.624 177.204 175.510 0.116 0.000 1.030 40 N CA 1.406 54.483 53.050 0.046 0.000 0.849 40 N CB -0.501 37.977 38.487 -0.014 0.000 1.012 40 N HN 0.258 nan 8.380 nan 0.000 0.423 41 A N 1.389 124.268 122.820 0.098 0.000 1.883 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 41 A C 2.182 179.911 177.584 0.241 0.000 1.186 41 A CA 1.628 53.778 52.037 0.189 0.000 0.624 41 A CB -0.557 18.520 19.000 0.129 0.000 0.822 41 A HN 0.292 nan 8.150 nan 0.000 0.444 42 K N -0.677 119.834 120.400 0.186 0.000 2.063 42 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 42 K C 2.371 179.061 176.600 0.150 0.000 1.048 42 K CA 1.416 57.803 56.287 0.167 0.000 0.928 42 K CB -0.220 32.371 32.500 0.151 0.000 0.713 42 K HN 0.394 nan 8.250 nan 0.000 0.442 43 R N -0.267 120.329 120.500 0.160 0.000 2.103 43 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 43 R C 2.188 178.624 176.300 0.227 0.000 1.142 43 R CA 1.900 58.099 56.100 0.165 0.000 0.960 43 R CB -0.332 30.067 30.300 0.164 0.000 0.858 43 R HN 0.542 nan 8.270 nan 0.000 0.439 44 W N 0.329 121.666 121.300 0.061 0.000 2.441 44 W HA -0.092 4.568 4.660 -0.000 0.000 0.302 44 W C 1.936 178.506 176.519 0.084 0.000 1.191 44 W CA 1.021 58.408 57.345 0.071 0.000 1.327 44 W CB -0.151 29.360 29.460 0.085 0.000 1.128 44 W HN 0.144 nan 8.180 nan 0.000 0.522 45 A N 1.304 124.184 122.820 0.099 0.000 1.892 45 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 45 A C 1.630 179.144 177.584 -0.117 0.000 1.188 45 A CA 1.920 53.956 52.037 -0.002 0.000 0.631 45 A CB -1.288 17.793 19.000 0.135 0.000 0.822 45 A HN 0.404 nan 8.150 nan 0.000 0.447 46 N N -0.493 118.167 118.700 -0.067 0.000 2.550 46 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 46 N C 1.280 176.710 175.510 -0.134 0.000 1.110 46 N CA 0.353 53.352 53.050 -0.084 0.000 0.912 46 N CB -0.168 38.302 38.487 -0.029 0.000 0.968 46 N HN 0.440 nan 8.380 nan 0.000 0.448 47 R N 0.154 120.518 120.500 -0.226 0.000 2.276 47 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 47 R C 0.594 176.718 176.300 -0.292 0.000 1.017 47 R CA 0.059 55.988 56.100 -0.284 0.000 1.010 47 R CB -0.498 29.523 30.300 -0.465 0.000 0.900 47 R HN 0.112 nan 8.270 nan 0.000 0.469 48 c N 1.443 119.874 118.600 -0.282 0.000 4.350 48 c HA -0.119 4.451 4.570 -0.000 0.000 0.302 48 c C 0.098 174.077 174.090 -0.186 0.000 1.390 48 c CA 0.734 56.938 56.329 -0.208 0.000 2.016 48 c CB -2.658 39.753 42.510 -0.165 0.000 1.271 48 c HN 0.364 nan 8.230 nan 0.000 0.760 49 T N 0.798 115.195 114.554 -0.261 0.000 2.815 49 T HA 0.408 4.758 4.350 -0.000 0.000 0.289 49 T C -0.322 174.380 174.700 0.005 0.000 1.000 49 T CA -0.196 61.815 62.100 -0.148 0.000 0.958 49 T CB 0.711 69.439 68.868 -0.233 0.000 0.944 49 T HN 0.173 nan 8.240 nan 0.000 0.442 50 F N 4.769 124.684 119.950 -0.058 0.000 2.651 50 F HA 0.561 5.088 4.527 -0.000 0.000 0.347 50 F C 0.343 176.186 175.800 0.072 0.000 1.284 50 F CA -1.097 56.909 58.000 0.010 0.000 1.175 50 F CB -1.198 37.798 39.000 -0.007 0.000 1.542 50 F HN 0.697 nan 8.300 nan 0.000 0.661 51 A N 3.432 126.266 122.820 0.024 0.000 2.601 51 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 51 A C -1.274 176.461 177.584 0.251 0.000 1.075 51 A CA -0.824 51.218 52.037 0.009 0.000 0.671 51 A CB 0.754 19.847 19.000 0.155 0.000 1.277 51 A HN 0.417 nan 8.150 nan 0.000 0.417 52 H N 1.475 120.622 119.070 0.127 0.000 2.848 52 H HA 0.322 4.878 4.556 -0.000 0.000 0.341 52 H C 1.091 176.260 175.328 -0.265 0.000 1.060 52 H CA 1.159 57.210 56.048 0.004 0.000 1.444 52 H CB 1.141 30.849 29.762 -0.090 0.000 1.446 52 H HN 0.799 nan 8.280 nan 0.000 0.583 53 S N 5.005 120.258 115.700 -0.745 0.000 2.564 53 S HA 0.186 4.656 4.470 -0.000 0.000 0.278 53 S C -2.430 171.801 174.600 -0.616 0.000 1.333 53 S CA -1.352 55.971 58.200 -1.462 0.000 1.048 53 S CB 0.855 63.001 63.200 -1.757 0.000 0.900 53 S HN 0.410 nan 8.310 nan 0.000 0.505 54 P HA 0.228 nan 4.420 nan 0.000 0.269 54 P C -2.132 175.018 177.300 -0.250 0.000 1.209 54 P CA -1.492 61.448 63.100 -0.267 0.000 0.776 54 P CB -0.229 31.363 31.700 -0.179 0.000 0.876 55 P HA -0.212 nan 4.420 nan 0.000 0.217 55 P C 1.012 178.227 177.300 -0.142 0.000 1.148 55 P CA 1.482 64.479 63.100 -0.173 0.000 0.828 55 P CB -0.279 31.331 31.700 -0.149 0.000 0.783 56 N N -0.094 118.532 118.700 -0.123 0.000 2.069 56 N HA -0.203 4.537 4.740 -0.000 0.000 0.196 56 N C 1.271 176.724 175.510 -0.095 0.000 1.024 56 N CA 1.533 54.527 53.050 -0.093 0.000 0.869 56 N CB -0.802 37.641 38.487 -0.075 0.000 1.035 56 N HN 0.128 nan 8.380 nan 0.000 0.434 57 K N 0.156 120.480 120.400 -0.127 0.000 2.404 57 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 57 K C -0.105 176.425 176.600 -0.116 0.000 1.023 57 K CA 0.038 56.259 56.287 -0.110 0.000 1.094 57 K CB 0.394 32.812 32.500 -0.135 0.000 0.841 57 K HN 0.353 nan 8.250 nan 0.000 0.523 58 R N -0.475 119.945 120.500 -0.134 0.000 2.638 58 R HA 0.202 4.542 4.340 -0.000 0.000 0.261 58 R C -0.990 175.237 176.300 -0.122 0.000 1.515 58 R CA -0.395 55.629 56.100 -0.127 0.000 1.623 58 R CB -0.105 30.103 30.300 -0.153 0.000 1.347 58 R HN -0.041 nan 8.270 nan 0.000 0.705 59 T N -2.053 112.439 114.554 -0.103 0.000 2.932 59 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 59 T C -0.280 174.365 174.700 -0.092 0.000 1.039 59 T CA -0.881 61.161 62.100 -0.098 0.000 1.024 59 T CB 2.454 71.273 68.868 -0.082 0.000 1.090 59 T HN 0.040 nan 8.240 nan 0.000 0.496 60 V N 2.224 122.081 119.914 -0.095 0.000 2.439 60 V HA 0.619 4.739 4.120 -0.000 0.000 0.277 60 V C 1.140 177.192 176.094 -0.070 0.000 1.008 60 V CA 0.269 62.514 62.300 -0.091 0.000 0.846 60 V CB 0.166 31.913 31.823 -0.126 0.000 1.031 60 V HN 1.539 nan 8.190 nan 0.000 0.441 61 G N 5.605 114.374 108.800 -0.052 0.000 2.620 61 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.315 61 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.315 61 G C 0.797 175.673 174.900 -0.040 0.000 1.179 61 G CA 0.946 46.024 45.100 -0.038 0.000 0.971 61 G HN 0.972 nan 8.290 nan 0.000 0.544 62 K N 0.614 120.994 120.400 -0.034 0.000 2.417 62 K HA 0.576 4.896 4.320 -0.000 0.000 0.196 62 K C 0.667 177.240 176.600 -0.045 0.000 1.023 62 K CA 0.022 56.289 56.287 -0.034 0.000 1.122 62 K CB 0.134 32.623 32.500 -0.019 0.000 0.850 62 K HN 0.420 nan 8.250 nan 0.000 0.521 63 L N 2.008 123.196 121.223 -0.059 0.000 2.307 63 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 63 L C -0.092 176.722 176.870 -0.093 0.000 1.023 63 L CA -1.156 53.639 54.840 -0.075 0.000 0.810 63 L CB 1.611 43.614 42.059 -0.094 0.000 1.231 63 L HN 0.132 nan 8.230 nan 0.000 0.423 64 R N 1.740 122.181 120.500 -0.099 0.000 2.441 64 R HA 0.473 4.813 4.340 -0.000 0.000 0.284 64 R C -1.148 175.071 176.300 -0.134 0.000 1.070 64 R CA -0.277 55.753 56.100 -0.117 0.000 1.047 64 R CB 0.870 31.098 30.300 -0.120 0.000 1.016 64 R HN 0.684 nan 8.270 nan 0.000 0.477 65 c N 2.845 121.360 118.600 -0.143 0.000 2.435 65 c HA 0.665 5.235 4.570 -0.000 0.000 0.333 65 c C 0.874 174.874 174.090 -0.150 0.000 1.202 65 c CA -0.699 55.545 56.329 -0.141 0.000 1.830 65 c CB 1.286 43.713 42.510 -0.139 0.000 2.326 65 c HN 0.994 nan 8.230 nan 0.000 0.507 66 G N 0.480 109.201 108.800 -0.131 0.000 2.557 66 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 66 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 66 G C -1.247 173.635 174.900 -0.031 0.000 1.237 66 G CA -0.074 44.927 45.100 -0.166 0.000 0.978 66 G HN 0.824 nan 8.290 nan 0.000 0.498 67 E N -0.945 119.216 120.200 -0.064 0.000 2.304 67 E HA 0.239 4.589 4.350 -0.000 0.000 0.277 67 E C -1.192 175.496 176.600 0.147 0.000 0.898 67 E CA -0.573 55.890 56.400 0.105 0.000 0.764 67 E CB 1.511 31.277 29.700 0.110 0.000 1.216 67 E HN 0.559 nan 8.360 nan 0.000 0.419 68 N N 4.115 122.905 118.700 0.150 0.000 2.321 68 N HA 0.522 5.262 4.740 -0.000 0.000 0.299 68 N C -0.961 174.633 175.510 0.140 0.000 1.048 68 N CA -0.524 52.427 53.050 -0.166 0.000 0.836 68 N CB 1.564 39.333 38.487 -1.197 0.000 1.269 68 N HN 0.293 nan 8.380 nan 0.000 0.486 69 I N 1.818 122.653 120.570 0.441 0.000 2.608 69 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 69 I C -1.357 175.433 176.117 1.121 0.000 1.049 69 I CA -0.858 60.926 61.300 0.807 0.000 1.063 69 I CB 1.904 40.196 38.000 0.487 0.000 1.248 69 I HN 0.447 nan 8.210 nan 0.000 0.424 70 F N 6.752 127.204 119.950 0.837 0.000 2.581 70 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 70 F C -1.394 174.535 175.800 0.214 0.000 1.113 70 F CA -0.689 57.555 58.000 0.406 0.000 0.935 70 F CB 2.019 40.946 39.000 -0.122 0.000 1.232 70 F HN 0.397 nan 8.300 nan 0.000 0.445 71 M N 5.845 124.791 119.600 -1.090 0.000 2.263 71 M HA 0.595 5.075 4.480 -0.000 0.000 0.295 71 M C -1.567 174.055 176.300 -1.131 0.000 1.028 71 M CA -0.214 54.481 55.300 -1.008 0.000 0.921 71 M CB 1.709 33.626 32.600 -1.138 0.000 1.601 71 M HN 0.765 nan 8.290 nan 0.000 0.440 72 S N 1.591 116.932 115.700 -0.599 0.000 2.634 72 S HA 0.570 5.040 4.470 -0.000 0.000 0.296 72 S C 0.352 175.008 174.600 0.094 0.000 1.104 72 S CA -0.232 57.856 58.200 -0.186 0.000 0.920 72 S CB 1.691 65.009 63.200 0.196 0.000 1.111 72 S HN 0.759 nan 8.310 nan 0.000 0.493 73 S N -0.408 115.361 115.700 0.116 0.000 2.524 73 S HA 0.175 4.645 4.470 -0.000 0.000 0.216 73 S C 0.286 175.015 174.600 0.215 0.000 0.987 73 S CA -0.233 58.061 58.200 0.156 0.000 0.909 73 S CB -0.287 62.948 63.200 0.059 0.000 0.781 73 S HN 0.671 nan 8.310 nan 0.000 0.521 74 Q N 1.679 121.521 119.800 0.069 0.000 2.387 74 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 74 Q C -3.003 172.585 176.000 -0.687 0.000 1.089 74 Q CA -2.522 53.113 55.803 -0.279 0.000 0.824 74 Q CB 1.714 30.263 28.738 -0.315 0.000 1.367 74 Q HN 0.161 nan 8.270 nan 0.000 0.443 75 P HA 0.356 nan 4.420 nan 0.000 0.277 75 P C -1.020 175.851 177.300 -0.715 0.000 1.240 75 P CA -0.100 62.384 63.100 -1.027 0.000 0.798 75 P CB 0.573 31.692 31.700 -0.968 0.000 0.979 76 F N 0.761 120.567 119.950 -0.241 0.000 2.576 76 F HA 0.421 4.948 4.527 -0.000 0.000 0.313 76 F C -1.808 173.811 175.800 -0.302 0.000 1.078 76 F CA -2.118 55.705 58.000 -0.296 0.000 0.921 76 F CB 1.558 40.312 39.000 -0.410 0.000 1.232 76 F HN 0.188 nan 8.300 nan 0.000 0.459 77 P HA -0.015 nan 4.420 nan 0.000 0.271 77 P C 0.292 177.560 177.300 -0.052 0.000 1.218 77 P CA -0.067 63.026 63.100 -0.011 0.000 0.780 77 P CB 0.815 32.531 31.700 0.026 0.000 0.901 78 W N 1.436 122.747 121.300 0.018 0.000 2.338 78 W HA -0.230 4.430 4.660 -0.000 0.000 0.304 78 W C 2.751 179.213 176.519 -0.094 0.000 1.212 78 W CA 2.015 59.354 57.345 -0.010 0.000 1.264 78 W CB -0.867 28.691 29.460 0.163 0.000 1.142 78 W HN 0.419 nan 8.180 nan 0.000 0.512 79 S N -0.592 115.215 115.700 0.179 0.000 2.400 79 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 79 S C 2.002 176.559 174.600 -0.072 0.000 1.025 79 S CA 1.306 59.536 58.200 0.051 0.000 0.993 79 S CB -1.298 61.928 63.200 0.043 0.000 0.808 79 S HN 0.292 nan 8.310 nan 0.000 0.478 80 G N 1.282 110.011 108.800 -0.120 0.000 2.408 80 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 80 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 80 G C 1.410 175.976 174.900 -0.558 0.000 1.150 80 G CA 0.837 45.788 45.100 -0.248 0.000 0.776 80 G HN 0.476 nan 8.290 nan 0.000 0.542 81 V N 0.654 120.135 119.914 -0.720 0.000 2.295 81 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 81 V C 3.018 178.496 176.094 -1.026 0.000 1.049 81 V CA 1.511 63.041 62.300 -1.282 0.000 1.024 81 V CB -0.449 30.590 31.823 -1.306 0.000 0.648 81 V HN 0.238 nan 8.190 nan 0.000 0.447 82 V N -0.224 119.438 119.914 -0.420 0.000 2.407 82 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 82 V C 2.446 178.527 176.094 -0.021 0.000 1.055 82 V CA 2.134 64.400 62.300 -0.057 0.000 1.049 82 V CB -0.670 31.155 31.823 0.003 0.000 0.662 82 V HN 0.564 nan 8.190 nan 0.000 0.455 83 Q N 0.836 120.556 119.800 -0.133 0.000 2.079 83 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 83 Q C 2.145 178.140 176.000 -0.008 0.000 0.974 83 Q CA 2.084 57.860 55.803 -0.044 0.000 0.840 83 Q CB -0.624 28.056 28.738 -0.097 0.000 0.898 83 Q HN 0.569 nan 8.270 nan 0.000 0.430 84 A N -0.546 122.132 122.820 -0.236 0.000 1.978 84 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 84 A C 1.738 179.318 177.584 -0.006 0.000 1.170 84 A CA 1.428 53.316 52.037 -0.247 0.000 0.636 84 A CB -1.012 17.610 19.000 -0.629 0.000 0.810 84 A HN 0.598 nan 8.150 nan 0.000 0.448 85 W N -1.498 119.788 121.300 -0.023 0.000 2.408 85 W HA -0.072 4.588 4.660 -0.000 0.000 0.311 85 W C 2.179 178.836 176.519 0.230 0.000 1.190 85 W CA 0.795 58.205 57.345 0.108 0.000 1.321 85 W CB -1.557 28.000 29.460 0.162 0.000 1.143 85 W HN 0.558 nan 8.180 nan 0.000 0.501 86 Y N 2.044 122.560 120.300 0.361 0.000 2.181 86 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 86 Y C 1.719 177.786 175.900 0.278 0.000 1.179 86 Y CA 2.311 60.628 58.100 0.362 0.000 1.179 86 Y CB -0.546 38.051 38.460 0.229 0.000 0.973 86 Y HN -0.187 nan 8.280 nan 0.000 0.519 87 D N 0.146 120.702 120.400 0.260 0.000 2.392 87 D HA -0.102 4.538 4.640 -0.000 0.000 0.228 87 D C 1.545 177.857 176.300 0.020 0.000 1.003 87 D CA 0.777 54.847 54.000 0.115 0.000 0.917 87 D CB -0.228 40.639 40.800 0.112 0.000 0.890 87 D HN 0.586 nan 8.370 nan 0.000 0.532 88 E N -0.073 120.157 120.200 0.049 0.000 2.333 88 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 88 E C 1.794 178.283 176.600 -0.184 0.000 1.007 88 E CA 0.220 56.635 56.400 0.025 0.000 0.845 88 E CB -0.105 29.696 29.700 0.169 0.000 0.766 88 E HN 0.409 nan 8.360 nan 0.000 0.507 89 I N 0.415 120.641 120.570 -0.573 0.000 2.367 89 I HA -0.329 3.841 4.170 -0.000 0.000 0.256 89 I C 1.836 177.837 176.117 -0.194 0.000 1.132 89 I CA 1.289 62.189 61.300 -0.667 0.000 1.397 89 I CB -0.736 36.830 38.000 -0.723 0.000 1.074 89 I HN -0.166 nan 8.210 nan 0.000 0.435 90 K N 1.495 121.831 120.400 -0.107 0.000 2.071 90 K HA -0.168 4.152 4.320 -0.000 0.000 0.217 90 K C 1.095 177.699 176.600 0.006 0.000 1.054 90 K CA 1.997 58.271 56.287 -0.021 0.000 0.937 90 K CB -0.558 31.945 32.500 0.006 0.000 0.719 90 K HN 0.532 nan 8.250 nan 0.000 0.454 91 N N -0.628 118.087 118.700 0.026 0.000 2.380 91 N HA 0.083 4.823 4.740 -0.000 0.000 0.255 91 N C -0.965 174.601 175.510 0.092 0.000 1.158 91 N CA -0.080 53.000 53.050 0.049 0.000 0.878 91 N CB 0.293 38.815 38.487 0.058 0.000 1.138 91 N HN 0.034 nan 8.380 nan 0.000 0.509 92 F N 0.487 120.376 119.950 -0.102 0.000 2.565 92 F HA 0.514 5.041 4.527 -0.000 0.000 0.313 92 F C -1.094 174.669 175.800 -0.062 0.000 1.091 92 F CA -0.785 57.159 58.000 -0.094 0.000 0.915 92 F CB 1.569 40.446 39.000 -0.204 0.000 1.208 92 F HN -0.308 nan 8.300 nan 0.000 0.453 93 V N 6.184 125.701 119.914 -0.663 0.000 2.577 93 V HA 0.199 4.319 4.120 -0.000 0.000 0.303 93 V C -1.045 174.650 176.094 -0.665 0.000 1.042 93 V CA -0.985 61.074 62.300 -0.402 0.000 0.872 93 V CB 1.454 33.144 31.823 -0.221 0.000 0.998 93 V HN 0.716 nan 8.190 nan 0.000 0.423 94 Y N 3.801 123.933 120.300 -0.280 0.000 2.620 94 Y HA 0.427 4.977 4.550 -0.000 0.000 0.330 94 Y C 1.357 177.152 175.900 -0.175 0.000 1.186 94 Y CA 1.758 59.788 58.100 -0.117 0.000 1.467 94 Y CB 0.850 39.370 38.460 0.101 0.000 1.262 94 Y HN 0.998 nan 8.280 nan 0.000 0.550 95 G N 4.586 113.053 108.800 -0.556 0.000 2.284 95 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.247 95 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.247 95 G C 0.693 175.436 174.900 -0.263 0.000 1.012 95 G CA 0.517 45.420 45.100 -0.329 0.000 0.618 95 G HN 0.578 nan 8.290 nan 0.000 0.521 96 I N 0.412 120.791 120.570 -0.318 0.000 2.899 96 I HA 0.401 4.571 4.170 -0.000 0.000 0.257 96 I C 2.110 178.043 176.117 -0.306 0.000 1.115 96 I CA 2.119 63.262 61.300 -0.262 0.000 1.451 96 I CB -1.249 36.613 38.000 -0.230 0.000 1.251 96 I HN 1.345 nan 8.210 nan 0.000 0.456 97 G N 1.036 109.502 108.800 -0.557 0.000 2.516 97 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 97 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 97 G C -0.008 174.689 174.900 -0.337 0.000 1.165 97 G CA -0.162 44.672 45.100 -0.442 0.000 1.013 97 G HN 0.648 nan 8.290 nan 0.000 0.590 98 A N 0.365 123.151 122.820 -0.058 0.000 2.492 98 A HA 0.623 4.943 4.320 -0.000 0.000 0.254 98 A C 0.345 177.902 177.584 -0.045 0.000 1.091 98 A CA 1.730 53.773 52.037 0.009 0.000 0.768 98 A CB 0.438 19.470 19.000 0.053 0.000 1.028 98 A HN 1.706 nan 8.150 nan 0.000 0.498 99 K N 4.370 124.750 120.400 -0.033 0.000 2.690 99 K HA 0.433 4.752 4.320 -0.000 0.000 0.243 99 K C -3.041 173.555 176.600 -0.006 0.000 0.982 99 K CA -1.599 54.665 56.287 -0.038 0.000 0.955 99 K CB 1.710 34.165 32.500 -0.076 0.000 1.185 99 K HN 0.416 nan 8.250 nan 0.000 0.467 100 P HA 0.178 nan 4.420 nan 0.000 0.274 100 P C -2.060 175.242 177.300 0.005 0.000 1.231 100 P CA -1.330 61.770 63.100 0.000 0.000 0.790 100 P CB 0.644 32.349 31.700 0.008 0.000 0.951 101 P HA -0.132 nan 4.420 nan 0.000 0.223 101 P C 1.368 178.677 177.300 0.014 0.000 1.144 101 P CA 1.532 64.632 63.100 -0.001 0.000 0.783 101 P CB -0.493 31.203 31.700 -0.007 0.000 0.771 102 G N -0.747 108.065 108.800 0.020 0.000 2.777 102 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.211 102 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.211 102 G C 0.519 175.445 174.900 0.043 0.000 1.149 102 G CA -0.019 45.098 45.100 0.028 0.000 0.785 102 G HN 0.211 nan 8.290 nan 0.000 0.536 103 S N 0.148 115.878 115.700 0.049 0.000 2.558 103 S HA 0.229 4.699 4.470 -0.000 0.000 0.288 103 S C 0.294 174.946 174.600 0.086 0.000 1.318 103 S CA -0.394 57.849 58.200 0.071 0.000 1.056 103 S CB 1.838 65.082 63.200 0.074 0.000 0.853 103 S HN 0.043 nan 8.310 nan 0.000 0.505 104 V N 4.497 124.473 119.914 0.103 0.000 2.455 104 V HA 0.140 4.260 4.120 -0.000 0.000 0.273 104 V C 0.638 176.820 176.094 0.146 0.000 1.045 104 V CA -0.102 62.263 62.300 0.109 0.000 0.976 104 V CB 0.378 32.277 31.823 0.127 0.000 0.993 104 V HN 0.840 nan 8.190 nan 0.000 0.475 105 I N 1.591 122.248 120.570 0.145 0.000 4.225 105 I HA 0.425 4.595 4.170 -0.000 0.000 0.327 105 I C 1.729 177.939 176.117 0.155 0.000 1.422 105 I CA 0.411 61.834 61.300 0.204 0.000 1.150 105 I CB -0.105 38.095 38.000 0.334 0.000 1.192 105 I HN 0.432 nan 8.210 nan 0.000 0.440 106 G N 0.376 109.184 108.800 0.013 0.000 2.534 106 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 106 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 106 G C 1.224 175.991 174.900 -0.221 0.000 1.128 106 G CA 0.833 45.860 45.100 -0.121 0.000 0.784 106 G HN 0.537 nan 8.290 nan 0.000 0.542 107 H N -1.666 117.399 119.070 -0.009 0.000 2.363 107 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 107 H C 2.110 177.422 175.328 -0.026 0.000 1.074 107 H CA 1.471 57.452 56.048 -0.113 0.000 1.354 107 H CB -0.207 29.538 29.762 -0.027 0.000 1.397 107 H HN 0.395 nan 8.280 nan 0.000 0.516 108 Y N 2.042 122.394 120.300 0.087 0.000 2.145 108 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 108 Y C 2.597 178.458 175.900 -0.065 0.000 1.145 108 Y CA 1.881 59.969 58.100 -0.020 0.000 1.148 108 Y CB -0.695 37.653 38.460 -0.186 0.000 0.981 108 Y HN 0.264 nan 8.280 nan 0.000 0.507 109 T N -1.775 112.586 114.554 -0.321 0.000 2.867 109 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 109 T C 1.728 176.393 174.700 -0.060 0.000 1.057 109 T CA 1.434 63.358 62.100 -0.293 0.000 1.136 109 T CB -0.505 68.415 68.868 0.086 0.000 0.874 109 T HN 0.387 nan 8.240 nan 0.000 0.466 110 Q N 1.240 120.937 119.800 -0.172 0.000 2.079 110 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 110 Q C 2.262 178.056 176.000 -0.344 0.000 0.974 110 Q CA 1.327 56.935 55.803 -0.325 0.000 0.840 110 Q CB -0.938 27.439 28.738 -0.601 0.000 0.898 110 Q HN 0.442 nan 8.270 nan 0.000 0.430 111 V N 0.325 120.122 119.914 -0.194 0.000 2.324 111 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 111 V C 1.989 178.177 176.094 0.157 0.000 1.060 111 V CA 1.868 64.250 62.300 0.137 0.000 1.042 111 V CB -0.630 31.347 31.823 0.256 0.000 0.650 111 V HN 0.538 nan 8.190 nan 0.000 0.450 112 V N -4.410 115.485 119.914 -0.031 0.000 3.342 112 V HA 0.206 4.326 4.120 -0.000 0.000 0.322 112 V C 0.582 176.735 176.094 0.099 0.000 1.370 112 V CA -0.824 61.478 62.300 0.004 0.000 1.170 112 V CB -0.542 31.204 31.823 -0.129 0.000 1.101 112 V HN 0.585 nan 8.190 nan 0.000 0.442 113 W N 2.725 124.001 121.300 -0.040 0.000 2.489 113 W HA 0.102 4.762 4.660 -0.000 0.000 0.327 113 W C 1.511 178.088 176.519 0.096 0.000 1.436 113 W CA 0.210 57.576 57.345 0.035 0.000 1.315 113 W CB 0.531 29.939 29.460 -0.086 0.000 1.373 113 W HN 0.735 nan 8.180 nan 0.000 0.557 114 Y N 4.530 124.620 120.300 -0.350 0.000 2.151 114 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 114 Y C 1.910 177.828 175.900 0.031 0.000 1.166 114 Y CA 1.905 59.924 58.100 -0.134 0.000 1.163 114 Y CB -0.646 37.713 38.460 -0.169 0.000 0.974 114 Y HN 0.197 nan 8.280 nan 0.000 0.511 115 K N 0.974 120.758 120.400 -1.026 0.000 2.167 115 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 115 K C 0.368 176.993 176.600 0.042 0.000 1.052 115 K CA 0.815 56.766 56.287 -0.559 0.000 0.956 115 K CB -0.439 31.749 32.500 -0.519 0.000 0.735 115 K HN 0.349 nan 8.250 nan 0.000 0.451 116 S N 2.246 118.048 115.700 0.169 0.000 3.024 116 S HA -0.017 4.453 4.470 -0.000 0.000 0.316 116 S C 0.573 175.255 174.600 0.137 0.000 1.197 116 S CA -0.331 57.956 58.200 0.145 0.000 1.097 116 S CB -0.478 62.840 63.200 0.195 0.000 1.471 116 S HN 0.318 nan 8.310 nan 0.000 0.543 117 Y N 1.163 121.469 120.300 0.010 0.000 2.449 117 Y HA 0.547 5.097 4.550 -0.000 0.000 0.254 117 Y C -0.073 175.809 175.900 -0.029 0.000 1.140 117 Y CA -0.691 57.408 58.100 -0.001 0.000 1.272 117 Y CB 0.012 38.467 38.460 -0.009 0.000 1.114 117 Y HN 0.300 nan 8.280 nan 0.000 0.525 118 L N 2.417 123.358 121.223 -0.470 0.000 2.329 118 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 118 L C -0.798 175.844 176.870 -0.380 0.000 1.014 118 L CA -0.910 53.680 54.840 -0.417 0.000 0.814 118 L CB 2.556 44.286 42.059 -0.548 0.000 1.257 118 L HN 0.208 nan 8.230 nan 0.000 0.424 119 I N 0.928 121.233 120.570 -0.441 0.000 2.865 119 I HA 0.856 5.026 4.170 -0.000 0.000 0.302 119 I C -0.823 174.744 176.117 -0.916 0.000 1.140 119 I CA -0.300 60.613 61.300 -0.645 0.000 1.021 119 I CB 2.487 40.086 38.000 -0.667 0.000 1.233 119 I HN 0.638 nan 8.210 nan 0.000 0.427 120 G N 5.312 113.530 108.800 -0.970 0.000 2.760 120 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 120 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 120 G C -1.881 172.610 174.900 -0.680 0.000 1.427 120 G CA -0.321 44.009 45.100 -1.283 0.000 1.109 120 G HN 0.751 nan 8.290 nan 0.000 0.553 121 c N 0.317 118.633 118.600 -0.473 0.000 3.080 121 c HA 1.033 5.603 4.570 -0.000 0.000 0.307 121 c C 0.214 174.493 174.090 0.315 0.000 1.311 121 c CA -0.240 56.092 56.329 0.005 0.000 1.533 121 c CB 1.427 43.819 42.510 -0.196 0.000 1.970 121 c HN 1.417 nan 8.230 nan 0.000 0.467 122 A N 1.109 124.205 122.820 0.461 0.000 2.589 122 A HA 0.904 5.224 4.320 -0.000 0.000 0.296 122 A C -0.614 177.337 177.584 0.612 0.000 1.062 122 A CA -0.129 52.197 52.037 0.483 0.000 0.686 122 A CB 1.337 20.513 19.000 0.292 0.000 1.282 122 A HN 1.468 nan 8.150 nan 0.000 0.404 123 S N 0.252 116.188 115.700 0.393 0.000 2.677 123 S HA 0.969 5.439 4.470 -0.000 0.000 0.304 123 S C -0.316 174.193 174.600 -0.151 0.000 1.108 123 S CA -0.149 57.991 58.200 -0.100 0.000 0.944 123 S CB 1.968 64.831 63.200 -0.562 0.000 1.127 123 S HN 2.439 nan 8.310 nan 0.000 0.511 124 A N 0.890 123.541 122.820 -0.282 0.000 2.517 124 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 124 A C -0.849 176.584 177.584 -0.251 0.000 1.050 124 A CA -0.828 51.093 52.037 -0.194 0.000 0.694 124 A CB 1.323 20.235 19.000 -0.146 0.000 1.277 124 A HN 0.880 nan 8.150 nan 0.000 0.400 125 K N 2.300 122.567 120.400 -0.221 0.000 2.219 125 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 125 K C 0.356 176.744 176.600 -0.353 0.000 1.104 125 K CA -0.467 55.587 56.287 -0.388 0.000 0.925 125 K CB -0.167 32.191 32.500 -0.237 0.000 1.261 125 K HN 0.713 nan 8.250 nan 0.000 0.445 126 c N 1.981 120.344 118.600 -0.394 0.000 2.457 126 c HA -0.018 4.552 4.570 -0.000 0.000 0.278 126 c C 1.226 175.161 174.090 -0.259 0.000 1.309 126 c CA 0.453 56.617 56.329 -0.275 0.000 1.735 126 c CB -0.940 41.424 42.510 -0.243 0.000 1.992 126 c HN 0.927 nan 8.230 nan 0.000 0.493 127 S N -1.128 114.362 115.700 -0.351 0.000 2.703 127 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 127 S C 0.479 174.869 174.600 -0.350 0.000 1.178 127 S CA 0.364 58.406 58.200 -0.264 0.000 0.838 127 S CB 0.652 63.747 63.200 -0.175 0.000 1.178 127 S HN 0.381 nan 8.310 nan 0.000 0.494 128 S N 0.303 115.897 115.700 -0.177 0.000 2.555 128 S HA 0.053 4.523 4.470 -0.000 0.000 0.230 128 S C 1.153 175.764 174.600 0.018 0.000 0.978 128 S CA 0.899 59.060 58.200 -0.065 0.000 0.934 128 S CB -0.777 62.417 63.200 -0.010 0.000 0.766 128 S HN 1.587 nan 8.310 nan 0.000 0.533 129 S N -0.402 115.258 115.700 -0.067 0.000 2.855 129 S HA 0.447 4.917 4.470 -0.000 0.000 0.249 129 S C -0.255 174.317 174.600 -0.047 0.000 1.033 129 S CA -0.752 57.450 58.200 0.005 0.000 1.038 129 S CB -0.005 63.186 63.200 -0.015 0.000 0.960 129 S HN 0.407 nan 8.310 nan 0.000 0.548 130 K N 0.663 120.930 120.400 -0.222 0.000 2.656 130 K HA 0.449 4.769 4.320 -0.000 0.000 0.253 130 K C -2.285 174.026 176.600 -0.482 0.000 1.002 130 K CA -0.397 55.746 56.287 -0.241 0.000 0.880 130 K CB 1.261 33.630 32.500 -0.219 0.000 1.232 130 K HN 0.264 nan 8.250 nan 0.000 0.456 131 Y N 3.235 123.461 120.300 -0.124 0.000 2.391 131 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 131 Y C -0.821 174.977 175.900 -0.170 0.000 0.965 131 Y CA -1.002 57.017 58.100 -0.134 0.000 1.067 131 Y CB 1.910 40.399 38.460 0.048 0.000 1.199 131 Y HN 0.409 nan 8.280 nan 0.000 0.450 132 L N 4.257 125.350 121.223 -0.217 0.000 2.385 132 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 132 L C -2.006 174.728 176.870 -0.228 0.000 0.990 132 L CA -1.065 53.711 54.840 -0.106 0.000 0.821 132 L CB 1.009 43.018 42.059 -0.082 0.000 1.279 132 L HN 0.501 nan 8.230 nan 0.000 0.412 133 Y N 3.745 124.177 120.300 0.220 0.000 2.391 133 Y HA 0.757 5.307 4.550 -0.000 0.000 0.341 133 Y C -0.600 175.689 175.900 0.648 0.000 0.965 133 Y CA -0.948 57.345 58.100 0.321 0.000 1.067 133 Y CB 2.344 40.827 38.460 0.038 0.000 1.199 133 Y HN 0.261 nan 8.280 nan 0.000 0.450 134 V N 2.623 123.068 119.914 0.885 0.000 2.623 134 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 134 V C -0.876 175.625 176.094 0.678 0.000 1.054 134 V CA -0.850 61.900 62.300 0.750 0.000 0.882 134 V CB 1.736 33.902 31.823 0.572 0.000 1.002 134 V HN 0.902 nan 8.190 nan 0.000 0.424 135 c N 4.179 123.110 118.600 0.551 0.000 2.498 135 c HA 0.695 5.265 4.570 -0.000 0.000 0.316 135 c C -0.149 173.930 174.090 -0.018 0.000 1.209 135 c CA -0.683 55.750 56.329 0.173 0.000 1.518 135 c CB 1.646 44.270 42.510 0.190 0.000 2.147 135 c HN 0.917 nan 8.230 nan 0.000 0.483 136 Q N 1.047 120.691 119.800 -0.260 0.000 2.345 136 Q HA 0.606 4.946 4.340 -0.000 0.000 0.268 136 Q C -1.871 173.864 176.000 -0.443 0.000 1.054 136 Q CA -0.529 55.159 55.803 -0.192 0.000 0.835 136 Q CB 2.491 31.152 28.738 -0.129 0.000 1.339 136 Q HN 0.698 nan 8.270 nan 0.000 0.447 137 Y N 0.174 120.350 120.300 -0.206 0.000 2.346 137 Y HA 0.418 4.968 4.550 -0.000 0.000 0.332 137 Y C -0.767 174.988 175.900 -0.241 0.000 0.985 137 Y CA -0.853 57.112 58.100 -0.225 0.000 1.112 137 Y CB 1.461 39.811 38.460 -0.183 0.000 1.170 137 Y HN 0.588 nan 8.280 nan 0.000 0.447 138 c N 4.635 123.133 118.600 -0.170 0.000 2.441 138 c HA 0.599 5.169 4.570 -0.000 0.000 0.318 138 c C -2.401 171.490 174.090 -0.332 0.000 1.222 138 c CA -2.085 54.106 56.329 -0.231 0.000 1.474 138 c CB 1.684 44.033 42.510 -0.268 0.000 2.125 138 c HN 0.500 nan 8.230 nan 0.000 0.479 139 P HA 0.274 nan 4.420 nan 0.000 0.272 139 P C -0.215 177.010 177.300 -0.125 0.000 1.240 139 P CA 0.105 63.137 63.100 -0.113 0.000 0.791 139 P CB 0.457 32.134 31.700 -0.038 0.000 0.978 140 A N 1.735 124.450 122.820 -0.176 0.000 2.531 140 A HA 0.445 4.765 4.320 -0.000 0.000 0.236 140 A C 1.032 178.301 177.584 -0.525 0.000 1.062 140 A CA 0.723 52.589 52.037 -0.286 0.000 0.760 140 A CB -0.784 18.049 19.000 -0.278 0.000 0.995 140 A HN 0.612 nan 8.150 nan 0.000 0.501 141 G N -0.019 108.289 108.800 -0.820 0.000 2.543 141 G HA2 0.424 4.384 3.960 -0.000 0.000 0.267 141 G HA3 0.424 4.384 3.960 -0.000 0.000 0.267 141 G C 0.084 174.081 174.900 -1.505 0.000 1.406 141 G CA -0.079 43.900 45.100 -1.867 0.000 1.048 141 G HN 1.042 nan 8.290 nan 0.000 0.548 142 N N -0.949 116.533 118.700 -2.029 0.000 2.754 142 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 142 N C 0.475 175.683 175.510 -0.503 0.000 1.093 142 N CA 1.080 53.591 53.050 -0.899 0.000 0.699 142 N CB -1.708 36.468 38.487 -0.517 0.000 1.016 142 N HN 0.852 nan 8.380 nan 0.000 0.552 143 I N -2.207 118.097 120.570 -0.442 0.000 2.692 143 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 143 I C 1.059 177.190 176.117 0.023 0.000 1.159 143 I CA -0.441 60.800 61.300 -0.099 0.000 1.423 143 I CB 0.658 38.693 38.000 0.058 0.000 1.380 143 I HN 0.044 nan 8.210 nan 0.000 0.580 144 R N 4.012 124.514 120.500 0.003 0.000 2.585 144 R HA 0.171 4.511 4.340 -0.000 0.000 0.275 144 R C 1.185 177.521 176.300 0.061 0.000 1.018 144 R CA 1.572 57.688 56.100 0.025 0.000 1.072 144 R CB 0.233 30.537 30.300 0.007 0.000 0.953 144 R HN 1.132 nan 8.270 nan 0.000 0.419 145 G N 1.456 110.290 108.800 0.057 0.000 2.399 145 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 145 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 145 G C 0.705 175.644 174.900 0.065 0.000 1.096 145 G CA 0.293 45.422 45.100 0.050 0.000 0.650 145 G HN 0.580 nan 8.290 nan 0.000 0.512 146 S N 0.132 115.924 115.700 0.154 0.000 2.535 146 S HA 0.365 4.835 4.470 -0.000 0.000 0.214 146 S C 1.900 176.667 174.600 0.278 0.000 0.980 146 S CA 0.490 58.803 58.200 0.188 0.000 0.907 146 S CB 0.353 63.747 63.200 0.323 0.000 0.790 146 S HN 0.486 nan 8.310 nan 0.000 0.510 147 I N 2.001 122.751 120.570 0.301 0.000 2.454 147 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 147 I C 2.360 178.648 176.117 0.285 0.000 1.156 147 I CA 0.929 62.436 61.300 0.346 0.000 1.433 147 I CB -0.163 37.957 38.000 0.200 0.000 1.082 147 I HN 0.341 nan 8.210 nan 0.000 0.432 148 A N -0.456 122.424 122.820 0.101 0.000 2.014 148 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 148 A C 1.296 178.742 177.584 -0.230 0.000 1.163 148 A CA 1.595 53.599 52.037 -0.056 0.000 0.652 148 A CB -0.583 18.315 19.000 -0.169 0.000 0.808 148 A HN 0.484 nan 8.150 nan 0.000 0.449 149 T N -3.030 111.365 114.554 -0.265 0.000 3.327 149 T HA 0.443 4.793 4.350 -0.000 0.000 0.373 149 T C -2.152 172.312 174.700 -0.394 0.000 1.589 149 T CA -1.341 60.416 62.100 -0.571 0.000 1.497 149 T CB 1.427 69.983 68.868 -0.520 0.000 1.032 149 T HN 0.137 nan 8.240 nan 0.000 0.640 150 P HA 0.055 nan 4.420 nan 0.000 0.234 150 P C -0.352 176.688 177.300 -0.434 0.000 1.167 150 P CA 0.557 63.370 63.100 -0.479 0.000 0.763 150 P CB -0.379 31.301 31.700 -0.033 0.000 0.835 151 Y N -3.364 116.813 120.300 -0.205 0.000 2.625 151 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 151 Y C -0.387 175.447 175.900 -0.109 0.000 1.123 151 Y CA -2.140 55.832 58.100 -0.213 0.000 1.046 151 Y CB 0.711 39.147 38.460 -0.040 0.000 1.299 151 Y HN -0.451 nan 8.280 nan 0.000 0.464 152 K N 2.275 122.633 120.400 -0.069 0.000 2.316 152 K HA 0.333 4.653 4.320 -0.000 0.000 0.289 152 K C -0.267 176.394 176.600 0.102 0.000 1.070 152 K CA -0.239 56.019 56.287 -0.049 0.000 0.928 152 K CB 0.559 32.980 32.500 -0.131 0.000 1.039 152 K HN 0.856 nan 8.250 nan 0.000 0.480 153 S N 2.338 118.078 115.700 0.066 0.000 2.533 153 S HA 0.520 4.990 4.470 -0.000 0.000 0.282 153 S C 0.439 175.049 174.600 0.016 0.000 1.304 153 S CA -0.039 58.159 58.200 -0.004 0.000 1.063 153 S CB 1.135 64.235 63.200 -0.168 0.000 0.881 153 S HN 0.857 nan 8.310 nan 0.000 0.493 154 G N 1.955 110.768 108.800 0.023 0.000 2.323 154 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 154 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 154 G C -3.633 171.274 174.900 0.010 0.000 1.278 154 G CA -1.017 44.089 45.100 0.010 0.000 0.860 154 G HN 0.556 nan 8.290 nan 0.000 0.504 155 P HA 0.280 nan 4.420 nan 0.000 0.264 155 P C -2.396 174.907 177.300 0.005 0.000 1.193 155 P CA -0.525 62.578 63.100 0.004 0.000 0.763 155 P CB 0.082 31.784 31.700 0.003 0.000 0.810 156 P HA -0.153 nan 4.420 nan 0.000 0.259 156 P C 0.036 177.337 177.300 0.003 0.000 1.163 156 P CA 0.666 63.764 63.100 -0.003 0.000 0.760 156 P CB -0.347 31.349 31.700 -0.008 0.000 0.762 157 c N 2.439 121.043 118.600 0.007 0.000 4.297 157 c HA -0.188 4.382 4.570 -0.000 0.000 0.290 157 c C 2.077 176.174 174.090 0.012 0.000 1.444 157 c CA 0.658 56.994 56.329 0.011 0.000 1.982 157 c CB -2.755 39.760 42.510 0.008 0.000 1.276 157 c HN 0.728 nan 8.230 nan 0.000 0.797 158 A N -0.471 122.356 122.820 0.012 0.000 2.125 158 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 158 A C 1.572 179.165 177.584 0.014 0.000 1.156 158 A CA 2.093 54.137 52.037 0.011 0.000 0.671 158 A CB -0.177 18.829 19.000 0.009 0.000 0.794 158 A HN 0.722 nan 8.150 nan 0.000 0.459 159 D N -1.391 119.021 120.400 0.019 0.000 2.402 159 D HA 0.168 4.808 4.640 -0.000 0.000 0.216 159 D C 0.257 176.572 176.300 0.026 0.000 1.128 159 D CA 0.646 54.661 54.000 0.024 0.000 0.833 159 D CB 0.093 40.910 40.800 0.028 0.000 0.971 159 D HN 0.558 nan 8.370 nan 0.000 0.503 160 c N -0.984 117.628 118.600 0.020 0.000 3.104 160 c HA 0.323 4.893 4.570 -0.000 0.000 0.206 160 c C -1.862 172.234 174.090 0.011 0.000 1.429 160 c CA -1.163 55.176 56.329 0.015 0.000 1.105 160 c CB 0.561 43.079 42.510 0.014 0.000 1.904 160 c HN -0.096 nan 8.230 nan 0.000 0.626 161 P HA -0.031 nan 4.420 nan 0.000 0.223 161 P C 1.058 178.362 177.300 0.006 0.000 1.151 161 P CA 1.722 64.827 63.100 0.008 0.000 0.787 161 P CB 0.134 31.839 31.700 0.008 0.000 0.788 162 S N -1.813 113.890 115.700 0.006 0.000 2.651 162 S HA 0.607 5.077 4.470 -0.000 0.000 0.246 162 S C 0.782 175.383 174.600 0.002 0.000 1.039 162 S CA -0.141 58.062 58.200 0.004 0.000 1.013 162 S CB -0.258 62.945 63.200 0.005 0.000 0.861 162 S HN 0.081 nan 8.310 nan 0.000 0.485 163 A N 0.324 123.145 122.820 0.002 0.000 2.897 163 A HA 0.516 4.836 4.320 -0.000 0.000 0.230 163 A C -0.207 177.377 177.584 -0.000 0.000 0.896 163 A CA -0.424 51.612 52.037 -0.002 0.000 1.114 163 A CB -0.375 18.621 19.000 -0.007 0.000 1.230 163 A HN 0.603 nan 8.150 nan 0.000 0.481 164 c N 1.053 119.655 118.600 0.003 0.000 2.345 164 c HA 0.761 5.331 4.570 -0.000 0.000 0.323 164 c C -0.599 173.494 174.090 0.005 0.000 1.276 164 c CA -0.160 56.171 56.329 0.005 0.000 1.543 164 c CB 0.567 43.080 42.510 0.005 0.000 2.211 164 c HN 0.470 nan 8.230 nan 0.000 0.493 165 V N 7.231 127.149 119.914 0.006 0.000 2.357 165 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 165 V C 0.173 176.271 176.094 0.008 0.000 1.015 165 V CA -0.302 62.002 62.300 0.007 0.000 0.827 165 V CB 0.948 32.776 31.823 0.009 0.000 1.018 165 V HN 1.012 nan 8.190 nan 0.000 0.432 166 N N 4.514 123.217 118.700 0.005 0.000 2.671 166 N HA -0.222 4.518 4.740 -0.000 0.000 0.261 166 N C 0.576 176.087 175.510 0.001 0.000 1.053 166 N CA 1.208 54.260 53.050 0.003 0.000 0.732 166 N CB -0.794 37.695 38.487 0.004 0.000 0.887 166 N HN 0.957 nan 8.380 nan 0.000 0.546 167 K N -2.032 118.367 120.400 -0.000 0.000 3.209 167 K HA -0.219 4.101 4.320 -0.000 0.000 0.289 167 K C -0.531 176.067 176.600 -0.003 0.000 1.191 167 K CA 1.317 57.601 56.287 -0.005 0.000 0.851 167 K CB -1.486 31.006 32.500 -0.013 0.000 1.242 167 K HN 0.506 nan 8.250 nan 0.000 0.480 168 L N 0.392 121.619 121.223 0.006 0.000 2.410 168 L HA 0.361 4.701 4.340 -0.000 0.000 0.270 168 L C 0.288 177.168 176.870 0.017 0.000 0.983 168 L CA -1.079 53.770 54.840 0.015 0.000 0.822 168 L CB 1.896 43.970 42.059 0.025 0.000 1.285 168 L HN -0.006 nan 8.230 nan 0.000 0.409 169 c N 0.984 119.596 118.600 0.020 0.000 2.644 169 c HA 0.313 4.883 4.570 -0.000 0.000 0.417 169 c C 1.594 175.682 174.090 -0.003 0.000 1.304 169 c CA -0.197 56.138 56.329 0.011 0.000 2.035 169 c CB 0.478 43.000 42.510 0.019 0.000 2.673 169 c HN 0.911 nan 8.230 nan 0.000 0.602 170 T N -1.594 112.949 114.554 -0.019 0.000 3.228 170 T HA 0.092 4.442 4.350 -0.000 0.000 0.278 170 T C 0.198 174.853 174.700 -0.074 0.000 1.014 170 T CA -0.270 61.808 62.100 -0.037 0.000 0.904 170 T CB -0.546 68.312 68.868 -0.017 0.000 1.110 170 T HN 0.800 nan 8.240 nan 0.000 0.541 171 N N 0.994 119.645 118.700 -0.083 0.000 2.696 171 N HA 0.264 5.004 4.740 -0.000 0.000 0.308 171 N C -3.259 172.172 175.510 -0.132 0.000 1.915 171 N CA -1.713 51.284 53.050 -0.089 0.000 0.906 171 N CB 0.839 39.302 38.487 -0.040 0.000 1.284 171 N HN 0.208 nan 8.380 nan 0.000 0.488 172 P HA 0.001 nan 4.420 nan 0.000 0.268 172 P C 0.273 177.457 177.300 -0.194 0.000 1.205 172 P CA -0.289 62.610 63.100 -0.335 0.000 0.771 172 P CB 0.987 32.146 31.700 -0.902 0.000 0.858 173 c N 4.497 123.039 118.600 -0.097 0.000 2.576 173 c HA 0.158 4.728 4.570 -0.000 0.000 0.401 173 c C 1.498 175.575 174.090 -0.022 0.000 1.314 173 c CA -0.019 56.287 56.329 -0.039 0.000 1.855 173 c CB -1.341 41.170 42.510 0.001 0.000 2.537 173 c HN 0.526 nan 8.230 nan 0.000 0.578 174 K N 3.695 124.091 120.400 -0.006 0.000 2.373 174 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 174 K C 0.536 177.160 176.600 0.040 0.000 1.025 174 K CA -0.032 56.276 56.287 0.035 0.000 1.115 174 K CB 0.355 32.873 32.500 0.030 0.000 0.858 174 K HN 0.667 nan 8.250 nan 0.000 0.525 175 R N 0.996 121.518 120.500 0.036 0.000 2.528 175 R HA 0.236 4.576 4.340 -0.000 0.000 0.271 175 R C -0.497 175.824 176.300 0.035 0.000 1.056 175 R CA -0.314 55.812 56.100 0.043 0.000 1.117 175 R CB 0.588 30.927 30.300 0.065 0.000 1.085 175 R HN 0.060 nan 8.270 nan 0.000 0.530 176 N N 0.380 119.095 118.700 0.024 0.000 2.269 176 N HA 0.267 5.007 4.740 -0.000 0.000 0.304 176 N C -1.304 174.201 175.510 -0.007 0.000 1.072 176 N CA -0.843 52.212 53.050 0.009 0.000 0.802 176 N CB 1.309 39.792 38.487 -0.006 0.000 1.348 176 N HN 0.351 nan 8.380 nan 0.000 0.484 177 N N 0.779 119.473 118.700 -0.010 0.000 2.518 177 N HA 0.147 4.887 4.740 -0.000 0.000 0.283 177 N C -0.100 175.350 175.510 -0.101 0.000 1.119 177 N CA -0.145 52.891 53.050 -0.023 0.000 0.983 177 N CB 1.108 39.606 38.487 0.018 0.000 1.139 177 N HN 0.555 nan 8.380 nan 0.000 0.465 178 D N 0.535 120.804 120.400 -0.219 0.000 2.271 178 D HA 0.065 4.705 4.640 -0.000 0.000 0.206 178 D C -0.085 175.760 176.300 -0.760 0.000 0.967 178 D CA 1.047 54.713 54.000 -0.557 0.000 0.867 178 D CB 0.276 40.566 40.800 -0.850 0.000 0.960 178 D HN 0.363 nan 8.370 nan 0.000 0.509 179 F N -0.395 119.598 119.950 0.072 0.000 2.579 179 F HA 0.261 4.788 4.527 -0.000 0.000 0.324 179 F C 1.500 177.335 175.800 0.058 0.000 1.058 179 F CA -1.021 57.020 58.000 0.068 0.000 0.944 179 F CB 1.584 40.647 39.000 0.105 0.000 1.245 179 F HN -0.386 nan 8.300 nan 0.000 0.477 180 S N 0.665 116.516 115.700 0.252 0.000 2.489 180 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 180 S C 1.165 175.848 174.600 0.138 0.000 0.995 180 S CA 1.177 59.468 58.200 0.152 0.000 0.934 180 S CB -0.522 62.748 63.200 0.117 0.000 0.771 180 S HN 0.698 nan 8.310 nan 0.000 0.522 181 N N 0.270 119.069 118.700 0.164 0.000 2.251 181 N HA 0.112 4.852 4.740 -0.000 0.000 0.217 181 N C 1.150 176.727 175.510 0.111 0.000 1.124 181 N CA -0.022 53.096 53.050 0.114 0.000 0.843 181 N CB -1.472 37.067 38.487 0.087 0.000 1.024 181 N HN 0.278 nan 8.380 nan 0.000 0.501 182 c N 0.864 119.547 118.600 0.139 0.000 2.413 182 c HA -0.076 4.494 4.570 -0.000 0.000 0.277 182 c C 2.592 176.699 174.090 0.028 0.000 1.265 182 c CA 0.886 57.273 56.329 0.096 0.000 1.752 182 c CB -0.789 41.781 42.510 0.099 0.000 1.998 182 c HN 0.591 nan 8.230 nan 0.000 0.489 183 K N 0.666 121.087 120.400 0.036 0.000 2.020 183 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 183 K C 2.339 178.941 176.600 0.004 0.000 1.050 183 K CA 1.995 58.293 56.287 0.018 0.000 0.929 183 K CB -0.424 32.093 32.500 0.029 0.000 0.714 183 K HN 0.399 nan 8.250 nan 0.000 0.443 184 S N 0.532 116.240 115.700 0.013 0.000 2.353 184 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 184 S C 1.967 176.557 174.600 -0.017 0.000 1.035 184 S CA 1.497 59.698 58.200 0.003 0.000 1.025 184 S CB -0.370 62.838 63.200 0.014 0.000 0.902 184 S HN 0.353 nan 8.310 nan 0.000 0.440 185 L N 0.982 122.193 121.223 -0.019 0.000 2.013 185 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 185 L C 2.925 179.721 176.870 -0.123 0.000 1.073 185 L CA 1.504 56.301 54.840 -0.071 0.000 0.753 185 L CB -0.771 41.239 42.059 -0.081 0.000 0.890 185 L HN 0.438 nan 8.230 nan 0.000 0.432 186 A N -0.117 122.636 122.820 -0.111 0.000 1.902 186 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 186 A C 2.409 179.946 177.584 -0.079 0.000 1.181 186 A CA 2.011 53.973 52.037 -0.125 0.000 0.623 186 A CB -0.475 18.456 19.000 -0.115 0.000 0.818 186 A HN 0.378 nan 8.150 nan 0.000 0.443 187 K N 0.567 120.938 120.400 -0.048 0.000 2.002 187 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 187 K C 2.147 178.723 176.600 -0.040 0.000 1.048 187 K CA 1.875 58.142 56.287 -0.033 0.000 0.930 187 K CB -0.242 32.246 32.500 -0.019 0.000 0.714 187 K HN 0.599 nan 8.250 nan 0.000 0.438 188 K N 0.157 120.531 120.400 -0.043 0.000 2.116 188 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 188 K C 1.926 178.495 176.600 -0.051 0.000 1.052 188 K CA 1.614 57.878 56.287 -0.038 0.000 0.952 188 K CB -0.142 32.340 32.500 -0.029 0.000 0.729 188 K HN 0.169 nan 8.250 nan 0.000 0.446 189 S N 0.871 116.523 115.700 -0.080 0.000 2.527 189 S HA 0.075 4.545 4.470 -0.000 0.000 0.222 189 S C 0.359 174.909 174.600 -0.083 0.000 0.985 189 S CA 0.104 58.245 58.200 -0.098 0.000 0.921 189 S CB -0.296 62.800 63.200 -0.173 0.000 0.772 189 S HN 0.384 nan 8.310 nan 0.000 0.529 190 K N -0.401 119.958 120.400 -0.069 0.000 2.975 190 K HA -0.196 4.124 4.320 -0.000 0.000 0.257 190 K C 0.082 176.645 176.600 -0.061 0.000 1.005 190 K CA 0.446 56.701 56.287 -0.052 0.000 0.738 190 K CB -2.897 29.582 32.500 -0.034 0.000 1.236 190 K HN 0.554 nan 8.250 nan 0.000 0.483 191 c N -0.459 118.073 118.600 -0.112 0.000 4.114 191 c HA -0.211 4.359 4.570 -0.000 0.000 0.300 191 c C 1.632 175.668 174.090 -0.090 0.000 1.423 191 c CA 1.218 57.457 56.329 -0.150 0.000 2.034 191 c CB -2.031 40.362 42.510 -0.195 0.000 1.299 191 c HN 0.659 nan 8.230 nan 0.000 0.727 192 Q N -1.118 118.630 119.800 -0.088 0.000 2.408 192 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 192 Q C 0.884 176.843 176.000 -0.069 0.000 0.919 192 Q CA 0.574 56.347 55.803 -0.051 0.000 0.932 192 Q CB 0.353 29.071 28.738 -0.034 0.000 1.058 192 Q HN 0.792 nan 8.270 nan 0.000 0.517 193 T N 1.501 115.967 114.554 -0.146 0.000 2.806 193 T HA 0.077 4.427 4.350 -0.000 0.000 0.290 193 T C 0.790 175.379 174.700 -0.184 0.000 0.966 193 T CA -0.434 61.558 62.100 -0.181 0.000 1.060 193 T CB 1.370 70.029 68.868 -0.349 0.000 0.927 193 T HN 0.047 nan 8.240 nan 0.000 0.485 194 E N 2.297 122.472 120.200 -0.040 0.000 2.110 194 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 194 E C 2.083 178.733 176.600 0.083 0.000 0.988 194 E CA 1.200 57.623 56.400 0.038 0.000 0.804 194 E CB -0.027 29.730 29.700 0.094 0.000 0.745 194 E HN 0.915 nan 8.360 nan 0.000 0.458 195 W N 0.584 121.910 121.300 0.043 0.000 2.467 195 W HA 0.030 4.690 4.660 -0.000 0.000 0.275 195 W C 1.584 178.142 176.519 0.066 0.000 1.239 195 W CA 0.297 57.676 57.345 0.056 0.000 1.266 195 W CB -0.691 28.799 29.460 0.050 0.000 1.112 195 W HN -0.076 nan 8.180 nan 0.000 0.576 196 I N 1.790 121.946 120.570 -0.690 0.000 2.353 196 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 196 I C 2.463 178.422 176.117 -0.264 0.000 1.119 196 I CA 1.455 62.348 61.300 -0.678 0.000 1.417 196 I CB -0.404 37.084 38.000 -0.852 0.000 1.078 196 I HN -0.130 nan 8.210 nan 0.000 0.421 197 K N 0.994 121.288 120.400 -0.176 0.000 2.057 197 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 197 K C 2.113 178.747 176.600 0.057 0.000 1.049 197 K CA 1.301 57.547 56.287 -0.067 0.000 0.931 197 K CB -0.062 32.491 32.500 0.088 0.000 0.714 197 K HN 0.226 nan 8.250 nan 0.000 0.440 198 K N 0.590 121.049 120.400 0.099 0.000 2.155 198 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 198 K C 1.628 178.309 176.600 0.135 0.000 1.052 198 K CA 1.057 57.427 56.287 0.139 0.000 0.948 198 K CB 0.191 32.789 32.500 0.163 0.000 0.728 198 K HN 0.070 nan 8.250 nan 0.000 0.448 199 K N -0.844 119.662 120.400 0.177 0.000 2.367 199 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 199 K C 0.485 177.158 176.600 0.122 0.000 1.060 199 K CA 0.141 56.546 56.287 0.197 0.000 1.022 199 K CB 0.928 33.719 32.500 0.485 0.000 0.894 199 K HN 0.010 nan 8.250 nan 0.000 0.540 200 c N 2.416 121.046 118.600 0.050 0.000 2.667 200 c HA 0.230 4.800 4.570 -0.000 0.000 0.261 200 c C -1.509 172.499 174.090 -0.137 0.000 1.590 200 c CA -1.183 55.131 56.329 -0.025 0.000 1.668 200 c CB 0.090 42.571 42.510 -0.048 0.000 2.962 200 c HN 0.255 nan 8.230 nan 0.000 0.525 201 P HA -0.123 nan 4.420 nan 0.000 0.218 201 P C 1.577 178.827 177.300 -0.083 0.000 1.149 201 P CA 1.880 64.941 63.100 -0.066 0.000 0.817 201 P CB 0.321 32.115 31.700 0.157 0.000 0.785 202 A N 0.589 123.385 122.820 -0.039 0.000 1.858 202 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 202 A C 2.542 180.065 177.584 -0.102 0.000 1.190 202 A CA 2.375 54.392 52.037 -0.032 0.000 0.617 202 A CB -1.602 17.400 19.000 0.002 0.000 0.827 202 A HN 0.179 nan 8.150 nan 0.000 0.443 203 S N -1.102 114.533 115.700 -0.109 0.000 2.382 203 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 203 S C 1.913 176.385 174.600 -0.214 0.000 1.027 203 S CA 1.334 59.467 58.200 -0.111 0.000 0.991 203 S CB -0.675 62.485 63.200 -0.067 0.000 0.823 203 S HN 0.694 nan 8.310 nan 0.000 0.469 204 c N 0.222 118.576 118.600 -0.410 0.000 2.446 204 c HA 0.052 4.622 4.570 -0.000 0.000 0.277 204 c C 1.921 175.570 174.090 -0.734 0.000 1.275 204 c CA 0.545 56.457 56.329 -0.696 0.000 1.727 204 c CB -1.220 40.511 42.510 -1.298 0.000 2.010 204 c HN 0.588 nan 8.230 nan 0.000 0.486 205 F N -2.042 117.721 119.950 -0.312 0.000 2.778 205 F HA 0.255 4.782 4.527 -0.000 0.000 0.314 205 F C 1.458 176.950 175.800 -0.514 0.000 1.073 205 F CA -0.530 57.230 58.000 -0.400 0.000 1.218 205 F CB -0.854 38.051 39.000 -0.158 0.000 1.037 205 F HN -0.045 nan 8.300 nan 0.000 0.594 206 c N 2.589 121.050 118.600 -0.232 0.000 3.089 206 c HA 0.118 4.688 4.570 -0.000 0.000 0.548 206 c C 1.943 175.950 174.090 -0.138 0.000 1.205 206 c CA -0.277 55.975 56.329 -0.129 0.000 1.398 206 c CB -2.253 40.231 42.510 -0.044 0.000 1.764 206 c HN 0.367 nan 8.230 nan 0.000 0.638 207 H N 0.777 119.884 119.070 0.061 0.000 2.457 207 H HA -0.048 4.508 4.556 -0.000 0.000 0.294 207 H C 0.963 176.309 175.328 0.030 0.000 1.064 207 H CA 1.212 57.283 56.048 0.038 0.000 1.330 207 H CB 0.043 29.827 29.762 0.037 0.000 1.395 207 H HN 0.622 nan 8.280 nan 0.000 0.541 208 N N 0.285 119.053 118.700 0.113 0.000 2.389 208 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 208 N C -0.504 175.028 175.510 0.035 0.000 1.191 208 N CA -0.045 53.047 53.050 0.069 0.000 0.885 208 N CB 0.919 39.444 38.487 0.063 0.000 1.162 208 N HN 0.111 nan 8.380 nan 0.000 0.512 209 K N 0.180 120.597 120.400 0.028 0.000 2.444 209 K HA 0.462 4.781 4.320 -0.000 0.000 0.252 209 K C -0.931 175.687 176.600 0.030 0.000 0.993 209 K CA -0.906 55.386 56.287 0.010 0.000 0.847 209 K CB 2.036 34.529 32.500 -0.012 0.000 1.340 209 K HN -0.132 nan 8.250 nan 0.000 0.446 210 I N 3.323 123.911 120.570 0.029 0.000 2.396 210 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 210 I C 0.358 176.537 176.117 0.103 0.000 1.056 210 I CA 0.043 61.399 61.300 0.094 0.000 1.365 210 I CB -0.254 37.810 38.000 0.107 0.000 1.407 210 I HN 0.489 nan 8.210 nan 0.000 0.509 211 I N 0.000 120.671 120.570 0.168 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.395 61.300 0.159 0.000 1.566 211 I CB 0.000 38.065 38.000 0.108 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494