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_A DATA FIRST_RESID 0 DATA SEQUENCE AMVNQLEMLY EGKAKKIYAT DKEDMVIVHY KDDATAFNGE KKAQIESKGV DATA SEQUENCE LNNEITSLIF EMLNKEGIKT HFVEKLNDRD QLCKKVEIVP LEVIVRNVAA DATA SEQUENCE GSMAKRLGLE EGYELKTTVF ELSYKDDSLG DPLINDYHAV GIGATTFEEL DATA SEQUENCE NKIYEITAKV NEILKEAFKK QNINLIDFKL EFGRYNGEIL LADEISPDTC DATA SEQUENCE RFWDATTGEK MDKDRFRRDM GNVINGYREV LNRLRN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.573 177.584 -0.019 0.000 1.274 0 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 0 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 1 M N 1.740 121.327 119.600 -0.022 0.000 2.251 1 M HA 0.355 4.824 4.480 -0.018 0.000 0.343 1 M C 0.299 176.583 176.300 -0.027 0.000 1.245 1 M CA 0.139 55.423 55.300 -0.027 0.000 1.061 1 M CB 0.500 33.082 32.600 -0.029 0.000 1.723 1 M HN 0.811 nan 8.290 nan 0.000 0.449 2 V N 6.088 125.983 119.914 -0.031 0.000 3.209 2 V HA -0.071 4.038 4.120 -0.018 0.000 0.305 2 V C -0.115 175.960 176.094 -0.031 0.000 1.127 2 V CA 0.405 62.688 62.300 -0.028 0.000 1.235 2 V CB 0.417 32.220 31.823 -0.033 0.000 0.987 2 V HN 0.949 nan 8.190 nan 0.000 0.499 3 N N 4.211 122.895 118.700 -0.027 0.000 2.372 3 N HA 0.281 5.010 4.740 -0.018 0.000 0.291 3 N C -0.743 174.744 175.510 -0.037 0.000 1.024 3 N CA -0.330 52.700 53.050 -0.034 0.000 0.873 3 N CB 1.743 40.214 38.487 -0.026 0.000 1.206 3 N HN 0.806 nan 8.380 nan 0.000 0.486 4 Q N 2.751 122.510 119.800 -0.069 0.000 2.297 4 Q HA 0.255 4.585 4.340 -0.018 0.000 0.267 4 Q C -0.404 175.561 176.000 -0.059 0.000 1.006 4 Q CA 0.108 55.855 55.803 -0.093 0.000 0.896 4 Q CB 0.650 29.249 28.738 -0.231 0.000 1.186 4 Q HN 0.549 nan 8.270 nan 0.000 0.392 5 L N 1.815 123.045 121.223 0.012 0.000 2.760 5 L HA 0.365 4.694 4.340 -0.018 0.000 0.213 5 L C 0.375 177.323 176.870 0.129 0.000 2.003 5 L CA -1.013 53.853 54.840 0.044 0.000 2.737 5 L CB 0.018 42.101 42.059 0.040 0.000 2.794 5 L HN 0.701 nan 8.230 nan 0.000 0.633 6 E N 1.415 121.689 120.200 0.123 0.000 2.383 6 E HA 0.036 4.375 4.350 -0.018 0.000 0.264 6 E C -0.515 176.197 176.600 0.187 0.000 1.050 6 E CA -0.295 56.190 56.400 0.141 0.000 0.896 6 E CB 1.124 30.865 29.700 0.069 0.000 0.982 6 E HN 0.412 nan 8.360 nan 0.000 0.424 7 M N 3.846 123.511 119.600 0.108 0.000 2.246 7 M HA 0.010 4.479 4.480 -0.018 0.000 0.350 7 M C 0.278 176.509 176.300 -0.114 0.000 1.406 7 M CA -0.006 55.162 55.300 -0.220 0.000 1.089 7 M CB 0.355 32.734 32.600 -0.368 0.000 1.782 7 M HN 0.631 nan 8.290 nan 0.000 0.457 8 L N 5.488 126.650 121.223 -0.102 0.000 2.202 8 L HA 0.119 4.448 4.340 -0.018 0.000 0.205 8 L C -0.162 176.747 176.870 0.065 0.000 1.083 8 L CA 0.356 55.195 54.840 -0.002 0.000 0.790 8 L CB 0.022 42.095 42.059 0.025 0.000 0.942 8 L HN 0.690 nan 8.230 nan 0.000 0.452 9 Y N -0.207 119.995 120.300 -0.163 0.000 2.474 9 Y HA 0.291 4.831 4.550 -0.018 0.000 0.326 9 Y C -1.206 174.594 175.900 -0.167 0.000 1.160 9 Y CA -1.343 56.679 58.100 -0.131 0.000 1.056 9 Y CB 1.330 39.734 38.460 -0.094 0.000 1.330 9 Y HN -0.075 nan 8.280 nan 0.000 0.447 10 E N 4.112 123.902 120.200 -0.684 0.000 2.114 10 E HA 0.598 4.937 4.350 -0.018 0.000 0.266 10 E C -0.276 175.815 176.600 -0.848 0.000 0.896 10 E CA -0.544 55.513 56.400 -0.572 0.000 0.750 10 E CB 0.962 30.452 29.700 -0.349 0.000 1.121 10 E HN 0.896 nan 8.360 nan 0.000 0.413 11 G N 2.931 111.424 108.800 -0.512 0.000 2.531 11 G HA2 0.093 4.042 3.960 -0.018 0.000 0.281 11 G HA3 0.093 4.042 3.960 -0.018 0.000 0.281 11 G C 0.374 175.189 174.900 -0.141 0.000 1.382 11 G CA -0.436 44.509 45.100 -0.259 0.000 1.045 11 G HN 0.580 nan 8.290 nan 0.000 0.533 12 K N -0.735 119.633 120.400 -0.053 0.000 2.148 12 K HA 0.022 4.331 4.320 -0.018 0.000 0.204 12 K C 1.998 178.569 176.600 -0.047 0.000 1.050 12 K CA 1.399 57.662 56.287 -0.041 0.000 0.942 12 K CB 0.045 32.541 32.500 -0.007 0.000 0.724 12 K HN 0.347 nan 8.250 nan 0.000 0.446 13 A N 0.230 123.019 122.820 -0.052 0.000 2.141 13 A HA 0.179 4.488 4.320 -0.018 0.000 0.201 13 A C 0.015 177.528 177.584 -0.119 0.000 1.344 13 A CA -0.027 51.973 52.037 -0.062 0.000 0.971 13 A CB 0.544 19.527 19.000 -0.029 0.000 1.035 13 A HN -0.000 nan 8.150 nan 0.000 0.480 14 K N 0.108 120.418 120.400 -0.150 0.000 2.443 14 K HA 0.602 4.911 4.320 -0.018 0.000 0.251 14 K C -1.138 175.403 176.600 -0.100 0.000 0.972 14 K CA -0.428 55.732 56.287 -0.212 0.000 0.833 14 K CB 2.020 34.266 32.500 -0.424 0.000 1.317 14 K HN 0.098 nan 8.250 nan 0.000 0.441 15 K N 1.235 121.616 120.400 -0.030 0.000 2.156 15 K HA 0.493 4.802 4.320 -0.018 0.000 0.254 15 K C -0.613 175.938 176.600 -0.082 0.000 0.950 15 K CA -0.835 55.386 56.287 -0.110 0.000 0.849 15 K CB 1.110 33.491 32.500 -0.199 0.000 1.100 15 K HN 0.307 nan 8.250 nan 0.000 0.434 16 I N 3.445 123.943 120.570 -0.120 0.000 2.339 16 I HA 0.237 4.396 4.170 -0.018 0.000 0.290 16 I C -0.662 175.357 176.117 -0.163 0.000 0.994 16 I CA -0.611 60.666 61.300 -0.040 0.000 1.191 16 I CB 0.358 38.384 38.000 0.044 0.000 1.343 16 I HN 0.506 nan 8.210 nan 0.000 0.458 17 Y N 3.637 123.956 120.300 0.032 0.000 2.387 17 Y HA 0.606 5.145 4.550 -0.018 0.000 0.336 17 Y C 0.859 176.767 175.900 0.013 0.000 1.067 17 Y CA -0.581 57.528 58.100 0.014 0.000 1.114 17 Y CB 1.721 40.179 38.460 -0.004 0.000 1.208 17 Y HN 0.670 nan 8.280 nan 0.000 0.458 18 A N 1.785 124.707 122.820 0.170 0.000 2.429 18 A HA 0.511 4.820 4.320 -0.018 0.000 0.242 18 A C 0.449 178.094 177.584 0.102 0.000 1.088 18 A CA 0.375 52.478 52.037 0.109 0.000 0.784 18 A CB -0.073 18.975 19.000 0.080 0.000 1.038 18 A HN 0.786 nan 8.150 nan 0.000 0.501 19 T N -2.354 112.236 114.554 0.060 0.000 2.858 19 T HA 0.492 4.831 4.350 -0.018 0.000 0.285 19 T C 0.250 174.964 174.700 0.024 0.000 1.052 19 T CA 0.103 62.223 62.100 0.033 0.000 1.009 19 T CB 1.255 70.134 68.868 0.018 0.000 1.241 19 T HN 0.617 nan 8.240 nan 0.000 0.542 20 D N -0.443 119.964 120.400 0.011 0.000 2.363 20 D HA 0.028 4.657 4.640 -0.018 0.000 0.226 20 D C 0.004 176.311 176.300 0.012 0.000 1.020 20 D CA 0.172 54.178 54.000 0.010 0.000 0.892 20 D CB -0.016 40.785 40.800 0.002 0.000 0.900 20 D HN 0.235 nan 8.370 nan 0.000 0.531 21 K N 1.003 121.412 120.400 0.015 0.000 2.235 21 K HA 0.225 4.534 4.320 -0.018 0.000 0.266 21 K C 0.708 177.327 176.600 0.033 0.000 0.980 21 K CA -0.380 55.920 56.287 0.021 0.000 0.849 21 K CB 1.902 34.413 32.500 0.019 0.000 1.098 21 K HN 0.055 nan 8.250 nan 0.000 0.445 22 E N 0.922 121.142 120.200 0.034 0.000 2.338 22 E HA -0.165 4.174 4.350 -0.018 0.000 0.197 22 E C 0.139 176.775 176.600 0.060 0.000 1.007 22 E CA 1.058 57.482 56.400 0.039 0.000 0.849 22 E CB 0.292 30.009 29.700 0.028 0.000 0.774 22 E HN 0.511 nan 8.360 nan 0.000 0.506 23 D N -0.422 120.026 120.400 0.080 0.000 2.424 23 D HA 0.045 4.674 4.640 -0.018 0.000 0.220 23 D C 0.266 176.647 176.300 0.136 0.000 1.150 23 D CA 0.018 54.106 54.000 0.148 0.000 0.831 23 D CB 0.035 40.956 40.800 0.203 0.000 0.981 23 D HN 0.023 nan 8.370 nan 0.000 0.500 24 M N 0.654 120.296 119.600 0.070 0.000 2.446 24 M HA 0.498 4.967 4.480 -0.018 0.000 0.294 24 M C -0.761 175.554 176.300 0.026 0.000 1.158 24 M CA -1.304 54.011 55.300 0.026 0.000 0.899 24 M CB 3.127 35.724 32.600 -0.004 0.000 1.687 24 M HN -0.135 nan 8.290 nan 0.000 0.455 25 V N -0.116 119.804 119.914 0.010 0.000 3.046 25 V HA 0.737 4.846 4.120 -0.018 0.000 0.316 25 V C -0.784 175.324 176.094 0.024 0.000 1.104 25 V CA -0.838 61.483 62.300 0.036 0.000 1.006 25 V CB 2.288 34.140 31.823 0.048 0.000 1.058 25 V HN 0.858 nan 8.190 nan 0.000 0.440 26 I N 1.870 122.493 120.570 0.088 0.000 2.354 26 I HA 0.474 4.633 4.170 -0.018 0.000 0.292 26 I C -0.610 175.609 176.117 0.169 0.000 0.989 26 I CA -0.852 60.509 61.300 0.102 0.000 1.188 26 I CB 1.978 40.036 38.000 0.097 0.000 1.342 26 I HN 0.450 nan 8.210 nan 0.000 0.457 27 V N 5.776 125.765 119.914 0.124 0.000 2.364 27 V HA 0.189 4.298 4.120 -0.018 0.000 0.272 27 V C -0.380 175.833 176.094 0.199 0.000 1.036 27 V CA -0.556 61.811 62.300 0.113 0.000 0.880 27 V CB 0.856 32.714 31.823 0.059 0.000 0.991 27 V HN 0.613 nan 8.190 nan 0.000 0.460 28 H N 4.566 123.687 119.070 0.084 0.000 2.511 28 H HA 0.492 5.037 4.556 -0.018 0.000 0.328 28 H C -1.282 174.055 175.328 0.015 0.000 1.044 28 H CA -0.531 55.606 56.048 0.148 0.000 1.212 28 H CB 0.739 30.658 29.762 0.262 0.000 1.428 28 H HN 0.584 nan 8.280 nan 0.000 0.483 29 Y N 4.521 124.574 120.300 -0.411 0.000 2.350 29 Y HA 0.213 4.752 4.550 -0.019 0.000 0.340 29 Y C 0.606 176.263 175.900 -0.405 0.000 1.006 29 Y CA -0.430 57.499 58.100 -0.285 0.000 1.166 29 Y CB 0.766 39.140 38.460 -0.144 0.000 1.168 29 Y HN 0.500 nan 8.280 nan 0.000 0.502 30 K N 1.617 121.939 120.400 -0.131 0.000 2.127 30 K HA 0.127 4.436 4.320 -0.018 0.000 0.240 30 K C -0.198 176.385 176.600 -0.028 0.000 1.024 30 K CA -0.707 55.547 56.287 -0.054 0.000 0.918 30 K CB 0.631 33.130 32.500 -0.001 0.000 1.108 30 K HN 0.565 nan 8.250 nan 0.000 0.485 31 D N 0.865 121.248 120.400 -0.029 0.000 2.340 31 D HA 0.006 4.635 4.640 -0.018 0.000 0.220 31 D C -0.635 175.609 176.300 -0.093 0.000 1.039 31 D CA 0.509 54.472 54.000 -0.060 0.000 0.866 31 D CB -0.040 40.727 40.800 -0.055 0.000 0.913 31 D HN 0.356 nan 8.370 nan 0.000 0.523 32 D N 0.847 121.202 120.400 -0.074 0.000 2.458 32 D HA 0.290 4.919 4.640 -0.018 0.000 0.243 32 D C 0.123 176.328 176.300 -0.159 0.000 1.146 32 D CA 0.337 54.280 54.000 -0.095 0.000 0.877 32 D CB 0.862 41.626 40.800 -0.061 0.000 1.176 32 D HN -0.004 nan 8.370 nan 0.000 0.461 33 A N 2.003 124.663 122.820 -0.268 0.000 2.342 33 A HA 0.763 5.072 4.320 -0.018 0.000 0.323 33 A C -0.048 177.376 177.584 -0.267 0.000 1.125 33 A CA -0.642 51.109 52.037 -0.476 0.000 0.785 33 A CB 1.235 19.532 19.000 -1.172 0.000 1.221 33 A HN 0.540 nan 8.150 nan 0.000 0.463 34 T N -1.352 113.171 114.554 -0.052 0.000 2.900 34 T HA 0.896 5.235 4.350 -0.018 0.000 0.303 34 T C -0.508 174.355 174.700 0.272 0.000 1.142 34 T CA -0.057 62.145 62.100 0.170 0.000 1.007 34 T CB 1.665 70.577 68.868 0.074 0.000 1.156 34 T HN 2.237 nan 8.240 nan 0.000 0.490 35 A N 0.985 123.932 122.820 0.212 0.000 2.599 35 A HA 0.767 5.076 4.320 -0.018 0.000 0.290 35 A C -1.072 176.480 177.584 -0.053 0.000 1.101 35 A CA -0.961 51.017 52.037 -0.098 0.000 0.674 35 A CB 0.179 18.930 19.000 -0.414 0.000 1.277 35 A HN 1.437 nan 8.150 nan 0.000 0.419 36 F N -0.186 119.795 119.950 0.051 0.000 2.983 36 F HA -0.178 4.338 4.527 -0.018 0.000 0.288 36 F C 0.708 176.526 175.800 0.030 0.000 0.980 36 F CA 0.940 58.955 58.000 0.026 0.000 0.965 36 F CB -2.104 36.897 39.000 0.002 0.000 0.967 36 F HN 0.767 nan 8.300 nan 0.000 0.800 37 N N -0.496 118.282 118.700 0.131 0.000 2.735 37 N HA -0.090 4.639 4.740 -0.018 0.000 0.248 37 N C 1.134 176.698 175.510 0.090 0.000 1.083 37 N CA 2.289 55.395 53.050 0.094 0.000 0.703 37 N CB -1.140 37.403 38.487 0.094 0.000 1.005 37 N HN 1.511 nan 8.380 nan 0.000 0.550 38 G N -1.454 107.403 108.800 0.094 0.000 2.205 38 G HA2 -0.373 3.576 3.960 -0.018 0.000 0.261 38 G HA3 -0.373 3.576 3.960 -0.018 0.000 0.261 38 G C 0.808 175.771 174.900 0.105 0.000 0.980 38 G CA 0.652 45.803 45.100 0.084 0.000 0.632 38 G HN 0.568 nan 8.290 nan 0.000 0.533 39 E N -0.069 120.213 120.200 0.136 0.000 2.152 39 E HA 0.030 4.369 4.350 -0.018 0.000 0.192 39 E C 1.295 177.981 176.600 0.145 0.000 0.983 39 E CA 0.895 57.369 56.400 0.123 0.000 0.818 39 E CB 0.149 29.918 29.700 0.115 0.000 0.758 39 E HN 0.463 nan 8.360 nan 0.000 0.467 40 K N 1.310 121.840 120.400 0.217 0.000 2.274 40 K HA 0.252 4.561 4.320 -0.018 0.000 0.262 40 K C -1.154 175.626 176.600 0.300 0.000 0.961 40 K CA -0.335 56.094 56.287 0.237 0.000 0.833 40 K CB 0.870 33.547 32.500 0.295 0.000 1.102 40 K HN -0.212 nan 8.250 nan 0.000 0.436 41 K N 1.902 122.471 120.400 0.281 0.000 2.508 41 K HA 0.750 5.059 4.320 -0.018 0.000 0.260 41 K C -1.608 175.137 176.600 0.241 0.000 0.949 41 K CA -1.102 55.335 56.287 0.250 0.000 0.834 41 K CB 2.214 34.786 32.500 0.120 0.000 1.365 41 K HN 0.645 nan 8.250 nan 0.000 0.437 42 A N 1.257 124.145 122.820 0.112 0.000 2.610 42 A HA 0.435 4.744 4.320 -0.018 0.000 0.291 42 A C -1.780 175.762 177.584 -0.069 0.000 1.086 42 A CA -0.819 51.252 52.037 0.057 0.000 0.677 42 A CB 1.684 20.779 19.000 0.159 0.000 1.278 42 A HN 0.444 nan 8.150 nan 0.000 0.414 43 Q N 0.739 120.511 119.800 -0.046 0.000 2.290 43 Q HA 0.528 4.857 4.340 -0.018 0.000 0.259 43 Q C -1.065 174.879 176.000 -0.093 0.000 0.941 43 Q CA 0.069 55.827 55.803 -0.074 0.000 0.912 43 Q CB 1.501 30.218 28.738 -0.035 0.000 1.244 43 Q HN 0.590 nan 8.270 nan 0.000 0.441 44 I N 2.262 122.745 120.570 -0.144 0.000 2.390 44 I HA 0.115 4.274 4.170 -0.018 0.000 0.283 44 I C 0.333 176.373 176.117 -0.127 0.000 1.016 44 I CA -0.901 60.307 61.300 -0.153 0.000 1.151 44 I CB 1.372 39.219 38.000 -0.255 0.000 1.293 44 I HN 0.433 nan 8.210 nan 0.000 0.458 45 E N 5.481 125.631 120.200 -0.084 0.000 2.480 45 E HA -0.030 4.309 4.350 -0.018 0.000 0.258 45 E C 0.912 177.468 176.600 -0.074 0.000 0.984 45 E CA 1.128 57.491 56.400 -0.062 0.000 0.930 45 E CB 0.378 30.056 29.700 -0.037 0.000 0.936 45 E HN 0.759 nan 8.360 nan 0.000 0.466 46 S N 2.645 118.309 115.700 -0.060 0.000 2.857 46 S HA -0.364 4.095 4.470 -0.018 0.000 0.268 46 S C 1.362 175.916 174.600 -0.077 0.000 1.297 46 S CA 1.507 59.675 58.200 -0.054 0.000 1.280 46 S CB -1.879 61.297 63.200 -0.040 0.000 1.562 46 S HN 0.726 nan 8.310 nan 0.000 0.661 47 K N 1.543 121.866 120.400 -0.128 0.000 2.063 47 K HA -0.039 4.270 4.320 -0.018 0.000 0.208 47 K C 2.324 178.900 176.600 -0.040 0.000 1.048 47 K CA 1.823 58.008 56.287 -0.171 0.000 0.928 47 K CB -1.167 31.169 32.500 -0.273 0.000 0.713 47 K HN 0.608 nan 8.250 nan 0.000 0.442 48 G N 0.346 109.136 108.800 -0.015 0.000 2.408 48 G HA2 -0.182 3.767 3.960 -0.018 0.000 0.217 48 G HA3 -0.182 3.767 3.960 -0.018 0.000 0.217 48 G C 1.462 176.357 174.900 -0.008 0.000 1.150 48 G CA 0.825 45.955 45.100 0.050 0.000 0.776 48 G HN 0.201 nan 8.290 nan 0.000 0.542 49 V N 0.673 120.569 119.914 -0.030 0.000 2.295 49 V HA -0.126 3.983 4.120 -0.018 0.000 0.246 49 V C 2.853 178.913 176.094 -0.057 0.000 1.049 49 V CA 1.340 63.613 62.300 -0.044 0.000 1.024 49 V CB -0.492 31.317 31.823 -0.025 0.000 0.648 49 V HN 0.238 nan 8.190 nan 0.000 0.447 50 L N 0.409 121.622 121.223 -0.017 0.000 2.012 50 L HA -0.185 4.144 4.340 -0.018 0.000 0.210 50 L C 2.137 179.013 176.870 0.010 0.000 1.073 50 L CA 2.143 57.000 54.840 0.029 0.000 0.748 50 L CB -1.165 40.964 42.059 0.115 0.000 0.891 50 L HN 0.404 nan 8.230 nan 0.000 0.431 51 N N -1.094 117.606 118.700 -0.000 0.000 2.188 51 N HA -0.202 4.527 4.740 -0.018 0.000 0.184 51 N C 1.599 176.830 175.510 -0.465 0.000 1.018 51 N CA 0.916 53.917 53.050 -0.082 0.000 0.858 51 N CB -0.135 38.403 38.487 0.085 0.000 0.989 51 N HN 0.328 nan 8.380 nan 0.000 0.426 52 N N 1.461 119.749 118.700 -0.688 0.000 2.084 52 N HA -0.171 4.558 4.740 -0.018 0.000 0.190 52 N C 1.423 176.734 175.510 -0.331 0.000 1.030 52 N CA 1.294 53.879 53.050 -0.775 0.000 0.849 52 N CB 0.041 38.248 38.487 -0.467 0.000 1.012 52 N HN 0.248 nan 8.380 nan 0.000 0.423 53 E N 0.392 120.479 120.200 -0.189 0.000 2.047 53 E HA -0.150 4.189 4.350 -0.018 0.000 0.191 53 E C 2.278 178.817 176.600 -0.102 0.000 0.987 53 E CA 0.914 57.251 56.400 -0.104 0.000 0.799 53 E CB -0.467 29.197 29.700 -0.059 0.000 0.752 53 E HN 0.504 nan 8.360 nan 0.000 0.449 54 I N 1.325 121.846 120.570 -0.082 0.000 2.163 54 I HA -0.248 3.911 4.170 -0.018 0.000 0.243 54 I C 2.807 178.900 176.117 -0.040 0.000 1.085 54 I CA 1.603 62.879 61.300 -0.040 0.000 1.347 54 I CB -0.398 37.613 38.000 0.018 0.000 1.044 54 I HN 0.141 nan 8.210 nan 0.000 0.408 55 T N -0.561 113.950 114.554 -0.072 0.000 2.867 55 T HA -0.133 4.206 4.350 -0.018 0.000 0.268 55 T C 2.085 176.704 174.700 -0.136 0.000 1.057 55 T CA 1.831 63.929 62.100 -0.003 0.000 1.136 55 T CB -0.050 68.810 68.868 -0.013 0.000 0.874 55 T HN 0.285 nan 8.240 nan 0.000 0.466 56 S N 1.008 116.548 115.700 -0.266 0.000 2.368 56 S HA 0.008 4.467 4.470 -0.018 0.000 0.225 56 S C 1.882 176.248 174.600 -0.391 0.000 1.030 56 S CA 1.147 59.054 58.200 -0.489 0.000 0.999 56 S CB -0.524 62.612 63.200 -0.106 0.000 0.844 56 S HN 0.518 nan 8.310 nan 0.000 0.459 57 L N 1.173 122.287 121.223 -0.182 0.000 2.017 57 L HA -0.093 4.236 4.340 -0.018 0.000 0.208 57 L C 2.029 178.811 176.870 -0.146 0.000 1.073 57 L CA 1.494 56.254 54.840 -0.134 0.000 0.745 57 L CB -0.257 41.739 42.059 -0.105 0.000 0.894 57 L HN 0.300 nan 8.230 nan 0.000 0.432 58 I N -1.114 119.387 120.570 -0.116 0.000 2.252 58 I HA -0.300 3.859 4.170 -0.018 0.000 0.245 58 I C 2.167 178.187 176.117 -0.163 0.000 1.102 58 I CA 1.370 62.598 61.300 -0.120 0.000 1.385 58 I CB -0.272 37.702 38.000 -0.044 0.000 1.064 58 I HN 0.169 nan 8.210 nan 0.000 0.414 59 F N 1.165 120.912 119.950 -0.339 0.000 2.234 59 F HA -0.158 4.358 4.527 -0.018 0.000 0.299 59 F C 2.463 178.117 175.800 -0.244 0.000 1.087 59 F CA 1.187 58.992 58.000 -0.326 0.000 1.340 59 F CB -0.229 38.479 39.000 -0.488 0.000 1.031 59 F HN 0.036 nan 8.300 nan 0.000 0.500 60 E N 0.007 120.113 120.200 -0.156 0.000 2.077 60 E HA -0.285 4.054 4.350 -0.018 0.000 0.193 60 E C 2.168 178.768 176.600 0.001 0.000 0.989 60 E CA 1.511 57.922 56.400 0.020 0.000 0.800 60 E CB -0.240 29.475 29.700 0.024 0.000 0.746 60 E HN 0.444 nan 8.360 nan 0.000 0.452 61 M N 0.586 120.146 119.600 -0.067 0.000 2.099 61 M HA -0.167 4.302 4.480 -0.018 0.000 0.262 61 M C 1.938 178.194 176.300 -0.073 0.000 1.067 61 M CA 1.505 56.758 55.300 -0.078 0.000 1.124 61 M CB 0.051 32.575 32.600 -0.126 0.000 1.353 61 M HN 0.091 nan 8.290 nan 0.000 0.410 62 L N 0.419 121.575 121.223 -0.112 0.000 2.093 62 L HA -0.214 4.115 4.340 -0.018 0.000 0.208 62 L C 2.192 179.046 176.870 -0.026 0.000 1.085 62 L CA 0.867 55.640 54.840 -0.112 0.000 0.755 62 L CB -1.101 40.809 42.059 -0.247 0.000 0.904 62 L HN 0.378 nan 8.230 nan 0.000 0.435 63 N N 0.683 119.402 118.700 0.031 0.000 2.069 63 N HA -0.188 4.541 4.740 -0.018 0.000 0.191 63 N C 1.729 177.271 175.510 0.053 0.000 1.031 63 N CA 1.367 54.468 53.050 0.085 0.000 0.852 63 N CB -0.159 38.424 38.487 0.160 0.000 1.018 63 N HN 0.322 nan 8.380 nan 0.000 0.423 64 K N 0.612 121.033 120.400 0.035 0.000 2.283 64 K HA -0.001 4.308 4.320 -0.018 0.000 0.202 64 K C 0.872 177.478 176.600 0.010 0.000 1.048 64 K CA 0.625 56.925 56.287 0.022 0.000 0.948 64 K CB 0.168 32.675 32.500 0.011 0.000 0.742 64 K HN 0.185 nan 8.250 nan 0.000 0.458 65 E N -0.326 119.874 120.200 0.000 0.000 2.489 65 E HA 0.017 4.356 4.350 -0.018 0.000 0.193 65 E C 0.909 177.516 176.600 0.012 0.000 1.057 65 E CA 0.428 56.827 56.400 -0.001 0.000 0.866 65 E CB 0.733 30.422 29.700 -0.017 0.000 0.916 65 E HN 0.474 nan 8.360 nan 0.000 0.500 66 G N 1.435 110.250 108.800 0.024 0.000 2.141 66 G HA2 -0.223 3.726 3.960 -0.018 0.000 0.242 66 G HA3 -0.223 3.726 3.960 -0.018 0.000 0.242 66 G C 0.296 175.223 174.900 0.045 0.000 0.982 66 G CA -0.183 44.938 45.100 0.035 0.000 0.662 66 G HN 0.177 nan 8.290 nan 0.000 0.527 67 I N 0.943 121.537 120.570 0.040 0.000 2.529 67 I HA 0.245 4.404 4.170 -0.018 0.000 0.284 67 I C 0.522 176.688 176.117 0.081 0.000 1.082 67 I CA -0.551 60.781 61.300 0.054 0.000 1.406 67 I CB 0.976 38.987 38.000 0.018 0.000 1.405 67 I HN -0.072 nan 8.210 nan 0.000 0.548 68 K N 5.382 125.845 120.400 0.105 0.000 2.316 68 K HA 0.297 4.606 4.320 -0.018 0.000 0.289 68 K C 0.320 177.013 176.600 0.155 0.000 1.070 68 K CA -0.166 56.196 56.287 0.125 0.000 0.928 68 K CB 0.721 33.296 32.500 0.126 0.000 1.039 68 K HN 0.826 nan 8.250 nan 0.000 0.480 69 T N -1.601 113.064 114.554 0.186 0.000 2.887 69 T HA 0.232 4.571 4.350 -0.018 0.000 0.292 69 T C 1.050 175.923 174.700 0.289 0.000 1.087 69 T CA -0.637 61.636 62.100 0.287 0.000 1.009 69 T CB 1.047 70.213 68.868 0.498 0.000 1.203 69 T HN 0.667 nan 8.240 nan 0.000 0.518 70 H N 0.462 119.620 119.070 0.146 0.000 2.555 70 H HA 0.209 4.755 4.556 -0.018 0.000 0.269 70 H C 0.128 175.464 175.328 0.014 0.000 0.988 70 H CA -0.791 55.251 56.048 -0.009 0.000 1.178 70 H CB -0.739 28.997 29.762 -0.044 0.000 1.373 70 H HN 0.486 nan 8.280 nan 0.000 0.588 71 F N 1.491 121.494 119.950 0.089 0.000 2.438 71 F HA 0.310 4.826 4.527 -0.019 0.000 0.356 71 F C 0.469 176.228 175.800 -0.068 0.000 1.099 71 F CA -0.415 57.501 58.000 -0.141 0.000 1.185 71 F CB 1.021 40.036 39.000 0.025 0.000 1.115 71 F HN -0.131 nan 8.300 nan 0.000 0.526 72 V N 4.091 123.508 119.914 -0.828 0.000 2.599 72 V HA 0.153 4.262 4.120 -0.018 0.000 0.237 72 V C -0.254 175.323 176.094 -0.863 0.000 1.081 72 V CA 0.912 62.848 62.300 -0.608 0.000 1.107 72 V CB -0.146 31.461 31.823 -0.361 0.000 0.808 72 V HN 0.803 nan 8.190 nan 0.000 0.486 73 E N -0.341 119.218 120.200 -1.069 0.000 2.388 73 E HA 0.346 4.685 4.350 -0.018 0.000 0.280 73 E C -1.154 175.195 176.600 -0.418 0.000 1.019 73 E CA -0.853 55.142 56.400 -0.675 0.000 0.806 73 E CB 1.830 31.368 29.700 -0.269 0.000 1.246 73 E HN 0.104 nan 8.360 nan 0.000 0.443 74 K N 2.400 122.796 120.400 -0.006 0.000 2.297 74 K HA 0.243 4.552 4.320 -0.018 0.000 0.286 74 K C 0.179 176.788 176.600 0.015 0.000 1.053 74 K CA -0.243 56.100 56.287 0.094 0.000 0.940 74 K CB 0.651 33.260 32.500 0.181 0.000 1.019 74 K HN 0.636 nan 8.250 nan 0.000 0.475 75 L N 2.852 124.080 121.223 0.008 0.000 2.253 75 L HA 0.060 4.389 4.340 -0.018 0.000 0.205 75 L C 0.380 177.256 176.870 0.009 0.000 1.078 75 L CA 0.238 55.075 54.840 -0.005 0.000 0.805 75 L CB -0.198 41.854 42.059 -0.011 0.000 0.963 75 L HN 0.778 nan 8.230 nan 0.000 0.459 76 N N -3.955 114.760 118.700 0.026 0.000 3.378 76 N HA 0.062 4.791 4.740 -0.018 0.000 0.294 76 N C -0.210 175.316 175.510 0.028 0.000 1.544 76 N CA -0.580 52.485 53.050 0.024 0.000 0.872 76 N CB 0.062 38.564 38.487 0.025 0.000 1.670 76 N HN -0.343 nan 8.380 nan 0.000 0.551 77 D N -0.581 119.833 120.400 0.023 0.000 2.182 77 D HA -0.067 4.562 4.640 -0.018 0.000 0.201 77 D C 0.991 177.293 176.300 0.004 0.000 0.986 77 D CA 1.435 55.441 54.000 0.010 0.000 0.847 77 D CB 0.063 40.869 40.800 0.010 0.000 0.942 77 D HN 0.448 nan 8.370 nan 0.000 0.467 78 R N -0.436 120.084 120.500 0.034 0.000 2.335 78 R HA 0.133 4.462 4.340 -0.018 0.000 0.210 78 R C -0.388 175.981 176.300 0.116 0.000 0.892 78 R CA -0.066 56.048 56.100 0.022 0.000 1.048 78 R CB 0.875 31.140 30.300 -0.058 0.000 1.067 78 R HN 0.057 nan 8.270 nan 0.000 0.524 79 D N 1.494 121.976 120.400 0.136 0.000 2.350 79 D HA 0.160 4.789 4.640 -0.018 0.000 0.245 79 D C -0.480 175.895 176.300 0.126 0.000 1.036 79 D CA -0.329 53.778 54.000 0.178 0.000 0.848 79 D CB 1.758 42.648 40.800 0.150 0.000 1.307 79 D HN 0.033 nan 8.370 nan 0.000 0.469 80 Q N 0.100 119.983 119.800 0.137 0.000 2.397 80 Q HA 0.603 4.932 4.340 -0.018 0.000 0.275 80 Q C -1.346 174.626 176.000 -0.048 0.000 1.090 80 Q CA -1.196 54.640 55.803 0.055 0.000 0.809 80 Q CB 2.243 31.085 28.738 0.174 0.000 1.362 80 Q HN 0.254 nan 8.270 nan 0.000 0.431 81 L N 1.683 122.801 121.223 -0.176 0.000 2.265 81 L HA 0.527 4.856 4.340 -0.018 0.000 0.288 81 L C -1.462 175.208 176.870 -0.333 0.000 1.058 81 L CA 0.110 54.826 54.840 -0.205 0.000 0.809 81 L CB 0.984 42.924 42.059 -0.198 0.000 1.179 81 L HN 0.913 nan 8.230 nan 0.000 0.429 82 C N 3.262 122.399 119.300 -0.271 0.000 2.889 82 C HA 0.485 4.934 4.460 -0.018 0.000 0.307 82 C C -0.170 174.696 174.990 -0.207 0.000 1.251 82 C CA -1.374 57.427 59.018 -0.361 0.000 1.593 82 C CB 2.197 29.584 27.740 -0.588 0.000 2.104 82 C HN 0.756 nan 8.230 nan 0.000 0.476 83 K N 1.286 121.559 120.400 -0.212 0.000 2.436 83 K HA 0.106 4.415 4.320 -0.018 0.000 0.275 83 K C -0.026 176.537 176.600 -0.063 0.000 0.999 83 K CA 0.221 56.380 56.287 -0.214 0.000 0.980 83 K CB 0.520 32.656 32.500 -0.607 0.000 0.919 83 K HN 0.497 nan 8.250 nan 0.000 0.484 84 K N 3.274 123.706 120.400 0.055 0.000 2.349 84 K HA 0.100 4.409 4.320 -0.018 0.000 0.289 84 K C -0.417 176.304 176.600 0.202 0.000 1.064 84 K CA -0.459 55.898 56.287 0.117 0.000 0.947 84 K CB 0.418 32.989 32.500 0.119 0.000 1.007 84 K HN 0.461 nan 8.250 nan 0.000 0.478 85 V N 0.855 120.861 119.914 0.153 0.000 3.019 85 V HA 0.446 4.555 4.120 -0.018 0.000 0.317 85 V C -0.591 175.567 176.094 0.106 0.000 1.094 85 V CA -0.962 61.446 62.300 0.180 0.000 1.000 85 V CB 1.699 33.610 31.823 0.146 0.000 1.060 85 V HN 0.863 nan 8.190 nan 0.000 0.443 86 E N 2.861 123.120 120.200 0.098 0.000 2.044 86 E HA 0.317 4.656 4.350 -0.018 0.000 0.282 86 E C -0.484 176.140 176.600 0.041 0.000 1.031 86 E CA -0.724 55.706 56.400 0.049 0.000 0.824 86 E CB 0.745 30.470 29.700 0.042 0.000 1.076 86 E HN 0.670 nan 8.360 nan 0.000 0.395 87 I N 4.803 125.379 120.570 0.011 0.000 2.618 87 I HA -0.029 4.130 4.170 -0.018 0.000 0.284 87 I C 0.303 176.431 176.117 0.019 0.000 1.146 87 I CA 0.015 61.321 61.300 0.009 0.000 1.425 87 I CB 0.821 38.799 38.000 -0.037 0.000 1.383 87 I HN 0.365 nan 8.210 nan 0.000 0.562 88 V N 9.664 129.608 119.914 0.051 0.000 2.508 88 V HA 0.101 4.210 4.120 -0.018 0.000 0.281 88 V C -1.519 174.603 176.094 0.047 0.000 1.041 88 V CA -0.955 61.374 62.300 0.048 0.000 1.016 88 V CB 0.795 32.653 31.823 0.059 0.000 0.984 88 V HN 0.631 nan 8.190 nan 0.000 0.478 89 P HA 0.270 nan 4.420 nan 0.000 0.220 89 P C -0.776 176.578 177.300 0.090 0.000 1.778 89 P CA 0.180 63.300 63.100 0.034 0.000 0.912 89 P CB -0.095 31.626 31.700 0.035 0.000 1.861 90 L N 0.569 121.843 121.223 0.085 0.000 2.410 90 L HA 0.403 4.732 4.340 -0.018 0.000 0.270 90 L C 0.304 177.228 176.870 0.091 0.000 0.983 90 L CA -0.858 54.047 54.840 0.108 0.000 0.822 90 L CB 2.604 44.715 42.059 0.086 0.000 1.285 90 L HN -0.125 nan 8.230 nan 0.000 0.409 91 E N 3.209 123.460 120.200 0.084 0.000 2.167 91 E HA 0.271 4.610 4.350 -0.018 0.000 0.284 91 E C -0.773 175.886 176.600 0.097 0.000 1.016 91 E CA -0.425 56.020 56.400 0.076 0.000 0.817 91 E CB 2.318 32.047 29.700 0.050 0.000 1.080 91 E HN 0.172 nan 8.360 nan 0.000 0.397 92 V N 5.643 125.635 119.914 0.129 0.000 2.333 92 V HA 0.308 4.417 4.120 -0.018 0.000 0.274 92 V C 0.370 176.514 176.094 0.084 0.000 1.028 92 V CA -0.446 61.950 62.300 0.160 0.000 0.851 92 V CB 0.320 32.307 31.823 0.274 0.000 1.000 92 V HN 0.521 nan 8.190 nan 0.000 0.456 93 I N 5.239 125.824 120.570 0.026 0.000 2.377 93 I HA 0.454 4.613 4.170 -0.018 0.000 0.293 93 I C -0.356 175.603 176.117 -0.264 0.000 0.987 93 I CA -0.655 60.564 61.300 -0.135 0.000 1.185 93 I CB 2.022 39.966 38.000 -0.093 0.000 1.341 93 I HN 0.267 nan 8.210 nan 0.000 0.455 94 V N 7.054 126.593 119.914 -0.625 0.000 2.435 94 V HA 0.489 4.598 4.120 -0.018 0.000 0.290 94 V C -0.108 175.608 176.094 -0.629 0.000 1.030 94 V CA -0.680 61.149 62.300 -0.785 0.000 0.881 94 V CB 1.657 32.746 31.823 -1.224 0.000 0.983 94 V HN 0.665 nan 8.190 nan 0.000 0.445 95 R N 3.403 123.623 120.500 -0.466 0.000 2.388 95 R HA 0.411 4.740 4.340 -0.018 0.000 0.314 95 R C 0.071 176.209 176.300 -0.271 0.000 0.959 95 R CA -0.378 55.534 56.100 -0.314 0.000 0.851 95 R CB 1.228 31.400 30.300 -0.214 0.000 1.168 95 R HN 0.712 nan 8.270 nan 0.000 0.472 96 N N 0.330 118.900 118.700 -0.217 0.000 2.376 96 N HA 0.002 4.731 4.740 -0.018 0.000 0.177 96 N C -0.174 175.260 175.510 -0.127 0.000 1.024 96 N CA 0.561 53.520 53.050 -0.152 0.000 0.893 96 N CB 0.620 39.048 38.487 -0.099 0.000 0.980 96 N HN 0.132 nan 8.380 nan 0.000 0.439 97 V N 0.301 120.121 119.914 -0.157 0.000 2.925 97 V HA 0.595 4.704 4.120 -0.018 0.000 0.311 97 V C -0.780 175.259 176.094 -0.092 0.000 1.104 97 V CA -1.334 60.896 62.300 -0.117 0.000 0.954 97 V CB 1.810 33.513 31.823 -0.200 0.000 1.022 97 V HN 0.049 nan 8.190 nan 0.000 0.427 98 A N 2.716 125.555 122.820 0.031 0.000 2.409 98 A HA 0.871 5.180 4.320 -0.018 0.000 0.267 98 A C 0.229 177.843 177.584 0.050 0.000 1.127 98 A CA 0.609 52.670 52.037 0.042 0.000 0.795 98 A CB 0.214 19.279 19.000 0.108 0.000 1.061 98 A HN 1.693 nan 8.150 nan 0.000 0.502 99 A N 1.871 124.699 122.820 0.013 0.000 2.568 99 A HA 0.902 5.211 4.320 -0.018 0.000 0.291 99 A C 0.829 178.443 177.584 0.049 0.000 1.159 99 A CA 0.240 52.325 52.037 0.079 0.000 0.679 99 A CB -0.046 18.996 19.000 0.070 0.000 1.285 99 A HN 2.718 nan 8.150 nan 0.000 0.428 100 G N 0.367 109.218 108.800 0.086 0.000 2.672 100 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.324 100 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.324 100 G C 1.588 176.511 174.900 0.039 0.000 1.286 100 G CA 2.334 47.469 45.100 0.058 0.000 1.004 100 G HN 2.389 nan 8.290 nan 0.000 0.548 101 S N -0.179 115.534 115.700 0.022 0.000 2.406 101 S HA -0.013 4.446 4.470 -0.018 0.000 0.228 101 S C 2.454 177.058 174.600 0.007 0.000 1.020 101 S CA 2.215 60.428 58.200 0.022 0.000 0.965 101 S CB -0.227 62.985 63.200 0.020 0.000 0.798 101 S HN 0.870 nan 8.310 nan 0.000 0.488 102 M N 1.722 121.318 119.600 -0.007 0.000 2.099 102 M HA 0.001 4.470 4.480 -0.018 0.000 0.262 102 M C 2.346 178.629 176.300 -0.029 0.000 1.067 102 M CA 1.753 57.040 55.300 -0.021 0.000 1.124 102 M CB -0.595 31.984 32.600 -0.034 0.000 1.353 102 M HN 0.479 nan 8.290 nan 0.000 0.410 103 A N 0.561 123.373 122.820 -0.013 0.000 1.902 103 A HA -0.225 4.084 4.320 -0.018 0.000 0.217 103 A C 2.164 179.738 177.584 -0.017 0.000 1.181 103 A CA 2.098 54.125 52.037 -0.018 0.000 0.623 103 A CB -0.781 18.240 19.000 0.034 0.000 0.818 103 A HN 0.630 nan 8.150 nan 0.000 0.443 104 K N 0.167 120.570 120.400 0.006 0.000 2.026 104 K HA -0.199 4.110 4.320 -0.018 0.000 0.208 104 K C 2.287 178.885 176.600 -0.004 0.000 1.048 104 K CA 1.645 57.937 56.287 0.009 0.000 0.929 104 K CB -0.218 32.298 32.500 0.027 0.000 0.713 104 K HN 0.616 nan 8.250 nan 0.000 0.439 105 R N 0.299 120.795 120.500 -0.006 0.000 2.193 105 R HA -0.017 4.312 4.340 -0.018 0.000 0.213 105 R C 1.487 177.773 176.300 -0.024 0.000 1.055 105 R CA 0.841 56.936 56.100 -0.008 0.000 0.995 105 R CB -0.144 30.156 30.300 0.001 0.000 0.893 105 R HN 0.218 nan 8.270 nan 0.000 0.459 106 L N 0.876 122.072 121.223 -0.046 0.000 2.667 106 L HA 0.350 4.679 4.340 -0.018 0.000 0.232 106 L C 0.535 177.352 176.870 -0.089 0.000 1.138 106 L CA 0.218 55.015 54.840 -0.072 0.000 0.921 106 L CB 0.599 42.596 42.059 -0.104 0.000 1.180 106 L HN 0.530 nan 8.230 nan 0.000 0.487 107 G N 1.436 110.198 108.800 -0.063 0.000 2.273 107 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.280 107 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.280 107 G C -0.032 174.821 174.900 -0.078 0.000 1.047 107 G CA 0.142 45.210 45.100 -0.053 0.000 0.869 107 G HN 0.280 nan 8.290 nan 0.000 0.502 108 L N -0.373 120.783 121.223 -0.110 0.000 2.344 108 L HA 0.528 4.857 4.340 -0.018 0.000 0.272 108 L C 0.730 177.592 176.870 -0.013 0.000 1.035 108 L CA -1.243 53.513 54.840 -0.140 0.000 0.807 108 L CB 0.965 42.825 42.059 -0.331 0.000 1.237 108 L HN 0.022 nan 8.230 nan 0.000 0.442 109 E N 1.783 122.019 120.200 0.059 0.000 2.413 109 E HA 0.040 4.379 4.350 -0.018 0.000 0.263 109 E C -0.478 176.212 176.600 0.149 0.000 1.015 109 E CA 0.033 56.495 56.400 0.102 0.000 0.916 109 E CB 0.676 30.451 29.700 0.126 0.000 0.947 109 E HN 0.461 nan 8.360 nan 0.000 0.440 110 E N 0.103 120.393 120.200 0.151 0.000 2.414 110 E HA 0.167 4.506 4.350 -0.018 0.000 0.263 110 E C 0.800 177.599 176.600 0.332 0.000 1.000 110 E CA 0.627 57.175 56.400 0.246 0.000 0.914 110 E CB 0.450 30.311 29.700 0.269 0.000 0.948 110 E HN 0.805 nan 8.360 nan 0.000 0.444 111 G N 2.973 112.021 108.800 0.414 0.000 2.195 111 G HA2 -0.317 3.632 3.960 -0.018 0.000 0.224 111 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.224 111 G C -0.071 174.970 174.900 0.234 0.000 0.990 111 G CA -0.065 45.273 45.100 0.396 0.000 0.639 111 G HN 0.635 nan 8.290 nan 0.000 0.514 112 Y N 2.803 123.158 120.300 0.092 0.000 2.805 112 Y HA 0.357 4.895 4.550 -0.020 0.000 0.331 112 Y C 0.725 176.639 175.900 0.023 0.000 1.241 112 Y CA 0.676 58.805 58.100 0.048 0.000 1.546 112 Y CB 0.386 38.867 38.460 0.034 0.000 1.248 112 Y HN 0.379 nan 8.280 nan 0.000 0.559 113 E N 6.735 126.700 120.200 -0.391 0.000 2.259 113 E HA 0.226 4.565 4.350 -0.018 0.000 0.281 113 E C -0.843 175.565 176.600 -0.321 0.000 1.037 113 E CA -0.337 55.898 56.400 -0.274 0.000 0.854 113 E CB 0.786 30.348 29.700 -0.230 0.000 1.051 113 E HN 0.594 nan 8.360 nan 0.000 0.409 114 L N 3.440 124.620 121.223 -0.071 0.000 2.357 114 L HA 0.203 4.532 4.340 -0.018 0.000 0.273 114 L C 1.333 178.197 176.870 -0.010 0.000 1.080 114 L CA -0.290 54.569 54.840 0.032 0.000 0.803 114 L CB 0.886 42.975 42.059 0.049 0.000 1.174 114 L HN 0.498 nan 8.230 nan 0.000 0.443 115 K N 0.024 120.438 120.400 0.023 0.000 2.366 115 K HA 0.026 4.335 4.320 -0.018 0.000 0.198 115 K C 0.409 177.015 176.600 0.010 0.000 1.044 115 K CA 0.596 56.888 56.287 0.008 0.000 0.973 115 K CB 0.203 32.717 32.500 0.024 0.000 0.767 115 K HN 0.571 nan 8.250 nan 0.000 0.475 116 T N -0.250 114.313 114.554 0.014 0.000 2.894 116 T HA 0.139 4.478 4.350 -0.018 0.000 0.309 116 T C -1.101 173.591 174.700 -0.012 0.000 1.208 116 T CA -0.678 61.431 62.100 0.015 0.000 1.016 116 T CB 1.711 70.598 68.868 0.032 0.000 1.192 116 T HN -0.142 nan 8.240 nan 0.000 0.491 117 T N 2.804 117.344 114.554 -0.023 0.000 2.902 117 T HA 0.287 4.626 4.350 -0.018 0.000 0.301 117 T C 0.227 174.789 174.700 -0.229 0.000 1.012 117 T CA -0.193 61.815 62.100 -0.152 0.000 1.151 117 T CB 0.365 69.125 68.868 -0.180 0.000 0.946 117 T HN 0.430 nan 8.240 nan 0.000 0.542 118 V N 4.916 124.644 119.914 -0.310 0.000 2.498 118 V HA 0.372 4.481 4.120 -0.018 0.000 0.279 118 V C -0.323 175.464 176.094 -0.511 0.000 1.048 118 V CA -0.320 61.828 62.300 -0.253 0.000 0.967 118 V CB 0.182 31.910 31.823 -0.159 0.000 0.988 118 V HN 0.699 nan 8.190 nan 0.000 0.473 119 F N 4.002 123.895 119.950 -0.096 0.000 2.482 119 F HA 0.635 5.152 4.527 -0.016 0.000 0.331 119 F C 0.328 176.116 175.800 -0.020 0.000 1.115 119 F CA -0.506 57.452 58.000 -0.070 0.000 0.955 119 F CB 1.653 40.552 39.000 -0.169 0.000 1.136 119 F HN 0.624 nan 8.300 nan 0.000 0.452 120 E N 3.024 123.336 120.200 0.188 0.000 2.433 120 E HA 0.736 5.075 4.350 -0.018 0.000 0.278 120 E C -2.073 174.639 176.600 0.186 0.000 0.976 120 E CA -1.016 55.480 56.400 0.160 0.000 0.793 120 E CB 2.311 32.051 29.700 0.067 0.000 1.311 120 E HN 0.554 nan 8.360 nan 0.000 0.460 121 L N 1.431 122.755 121.223 0.169 0.000 2.346 121 L HA 0.581 4.910 4.340 -0.018 0.000 0.274 121 L C -0.659 176.286 176.870 0.125 0.000 1.007 121 L CA -1.010 53.918 54.840 0.147 0.000 0.818 121 L CB 2.110 44.258 42.059 0.149 0.000 1.284 121 L HN 0.750 nan 8.230 nan 0.000 0.424 122 S N 0.717 116.487 115.700 0.117 0.000 2.561 122 S HA 0.384 4.843 4.470 -0.018 0.000 0.303 122 S C -0.896 173.804 174.600 0.167 0.000 1.110 122 S CA -0.727 57.548 58.200 0.124 0.000 1.034 122 S CB 1.279 64.527 63.200 0.081 0.000 1.010 122 S HN 0.425 nan 8.310 nan 0.000 0.482 123 Y N 3.115 123.434 120.300 0.032 0.000 2.632 123 Y HA 0.175 4.715 4.550 -0.017 0.000 0.329 123 Y C 0.663 176.573 175.900 0.017 0.000 1.174 123 Y CA -0.444 57.668 58.100 0.021 0.000 1.469 123 Y CB 0.448 38.916 38.460 0.015 0.000 1.242 123 Y HN 0.830 nan 8.280 nan 0.000 0.540 124 K N 5.689 125.970 120.400 -0.199 0.000 2.083 124 K HA 0.075 4.384 4.320 -0.018 0.000 0.246 124 K C -1.175 175.162 176.600 -0.438 0.000 1.160 124 K CA 0.117 56.265 56.287 -0.231 0.000 1.060 124 K CB -0.360 32.066 32.500 -0.123 0.000 1.417 124 K HN 0.654 nan 8.250 nan 0.000 0.329 125 D N 3.224 123.396 120.400 -0.379 0.000 2.319 125 D HA 0.066 4.695 4.640 -0.018 0.000 0.237 125 D C -0.319 175.899 176.300 -0.135 0.000 1.353 125 D CA -0.383 53.423 54.000 -0.324 0.000 0.992 125 D CB 1.183 41.688 40.800 -0.492 0.000 1.368 125 D HN 0.342 nan 8.370 nan 0.000 0.564 126 D N 0.729 121.084 120.400 -0.076 0.000 2.219 126 D HA -0.139 4.490 4.640 -0.018 0.000 0.205 126 D C 2.024 178.319 176.300 -0.009 0.000 0.970 126 D CA 1.029 55.014 54.000 -0.025 0.000 0.851 126 D CB 0.167 40.966 40.800 -0.001 0.000 0.943 126 D HN 0.472 nan 8.370 nan 0.000 0.488 127 S N -0.168 115.523 115.700 -0.015 0.000 2.442 127 S HA -0.079 4.380 4.470 -0.018 0.000 0.236 127 S C 1.758 176.365 174.600 0.012 0.000 1.007 127 S CA 0.550 58.751 58.200 0.002 0.000 0.965 127 S CB -0.317 62.884 63.200 0.002 0.000 0.773 127 S HN 0.266 nan 8.310 nan 0.000 0.504 128 L N 0.669 121.898 121.223 0.010 0.000 2.640 128 L HA 0.381 4.710 4.340 -0.018 0.000 0.230 128 L C 1.639 178.531 176.870 0.036 0.000 1.123 128 L CA 0.246 55.107 54.840 0.035 0.000 0.900 128 L CB -0.243 41.858 42.059 0.070 0.000 1.146 128 L HN 0.560 nan 8.230 nan 0.000 0.484 129 G N 0.181 108.996 108.800 0.024 0.000 2.147 129 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.244 129 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.244 129 G C -0.010 174.910 174.900 0.033 0.000 1.005 129 G CA 0.037 45.156 45.100 0.032 0.000 0.713 129 G HN 0.462 nan 8.290 nan 0.000 0.515 130 D N -0.917 119.495 120.400 0.020 0.000 2.812 130 D HA -0.127 4.502 4.640 -0.018 0.000 0.237 130 D C -1.492 174.848 176.300 0.067 0.000 1.162 130 D CA 1.457 55.474 54.000 0.028 0.000 0.740 130 D CB -0.868 39.941 40.800 0.015 0.000 1.000 130 D HN 0.588 nan 8.370 nan 0.000 0.416 131 P HA 0.073 nan 4.420 nan 0.000 0.271 131 P C 0.520 177.880 177.300 0.100 0.000 1.216 131 P CA -0.810 62.342 63.100 0.087 0.000 0.776 131 P CB 0.805 32.556 31.700 0.084 0.000 0.881 132 L N 4.811 126.080 121.223 0.077 0.000 2.540 132 L HA 0.119 4.448 4.340 -0.018 0.000 0.276 132 L C 0.136 177.070 176.870 0.107 0.000 1.212 132 L CA 0.542 55.435 54.840 0.089 0.000 0.893 132 L CB -0.814 41.288 42.059 0.072 0.000 1.138 132 L HN 0.319 nan 8.230 nan 0.000 0.491 133 I N 1.651 122.313 120.570 0.154 0.000 3.074 133 I HA 0.659 4.818 4.170 -0.018 0.000 0.310 133 I C -0.829 175.458 176.117 0.285 0.000 1.153 133 I CA -1.101 60.354 61.300 0.259 0.000 0.993 133 I CB 2.099 40.205 38.000 0.176 0.000 1.237 133 I HN 0.713 nan 8.210 nan 0.000 0.443 134 N N 0.710 119.629 118.700 0.364 0.000 2.563 134 N HA 0.314 5.043 4.740 -0.018 0.000 0.288 134 N C 0.018 175.561 175.510 0.054 0.000 1.246 134 N CA -0.429 52.689 53.050 0.115 0.000 0.946 134 N CB 0.438 38.937 38.487 0.020 0.000 1.213 134 N HN 0.620 nan 8.380 nan 0.000 0.578 135 D N -0.960 119.460 120.400 0.034 0.000 2.144 135 D HA -0.117 4.512 4.640 -0.018 0.000 0.199 135 D C 1.322 177.539 176.300 -0.138 0.000 0.984 135 D CA 1.528 55.509 54.000 -0.031 0.000 0.834 135 D CB -0.409 40.386 40.800 -0.009 0.000 0.955 135 D HN 0.528 nan 8.370 nan 0.000 0.465 136 Y N 0.428 120.730 120.300 0.004 0.000 2.200 136 Y HA -0.115 4.419 4.550 -0.026 0.000 0.290 136 Y C 2.434 178.284 175.900 -0.082 0.000 1.137 136 Y CA 1.219 59.315 58.100 -0.007 0.000 1.163 136 Y CB -0.691 37.748 38.460 -0.035 0.000 0.988 136 Y HN 0.256 nan 8.280 nan 0.000 0.518 137 H N -1.039 118.105 119.070 0.124 0.000 2.319 137 H HA -0.161 4.386 4.556 -0.015 0.000 0.299 137 H C 2.344 177.611 175.328 -0.102 0.000 1.092 137 H CA 0.831 56.878 56.048 -0.000 0.000 1.302 137 H CB -0.193 29.557 29.762 -0.019 0.000 1.373 137 H HN 0.378 nan 8.280 nan 0.000 0.497 138 A N 0.623 123.444 122.820 0.002 0.000 1.877 138 A HA -0.151 4.158 4.320 -0.018 0.000 0.216 138 A C 2.590 180.069 177.584 -0.175 0.000 1.186 138 A CA 1.788 53.763 52.037 -0.104 0.000 0.620 138 A CB -0.795 18.154 19.000 -0.084 0.000 0.822 138 A HN 0.229 nan 8.150 nan 0.000 0.443 139 V N -0.225 119.523 119.914 -0.276 0.000 2.379 139 V HA -0.112 3.997 4.120 -0.018 0.000 0.245 139 V C 2.783 178.758 176.094 -0.197 0.000 1.044 139 V CA 1.759 63.831 62.300 -0.380 0.000 1.036 139 V CB -1.362 29.934 31.823 -0.879 0.000 0.664 139 V HN 0.611 nan 8.190 nan 0.000 0.453 140 G N 0.735 109.476 108.800 -0.099 0.000 2.448 140 G HA2 -0.200 3.749 3.960 -0.018 0.000 0.219 140 G HA3 -0.200 3.749 3.960 -0.018 0.000 0.219 140 G C 1.397 176.274 174.900 -0.038 0.000 1.127 140 G CA 1.114 46.202 45.100 -0.019 0.000 0.766 140 G HN 0.699 nan 8.290 nan 0.000 0.552 141 I N -3.202 117.322 120.570 -0.077 0.000 3.883 141 I HA 0.475 4.634 4.170 -0.018 0.000 0.326 141 I C 1.420 177.489 176.117 -0.080 0.000 1.283 141 I CA 0.456 61.699 61.300 -0.094 0.000 1.161 141 I CB 0.164 38.058 38.000 -0.178 0.000 1.012 141 I HN 0.164 nan 8.210 nan 0.000 0.421 142 G N 1.525 110.275 108.800 -0.084 0.000 2.136 142 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.242 142 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.242 142 G C 0.992 175.863 174.900 -0.049 0.000 0.989 142 G CA 0.378 45.439 45.100 -0.064 0.000 0.682 142 G HN 0.701 nan 8.290 nan 0.000 0.522 143 A N -1.575 121.208 122.820 -0.062 0.000 2.015 143 A HA 0.517 4.826 4.320 -0.018 0.000 0.219 143 A C 1.418 178.981 177.584 -0.034 0.000 1.163 143 A CA 2.681 54.714 52.037 -0.006 0.000 0.646 143 A CB 0.099 19.107 19.000 0.013 0.000 0.806 143 A HN 1.644 nan 8.150 nan 0.000 0.448 144 T N -3.054 111.442 114.554 -0.097 0.000 2.661 144 T HA 0.497 4.836 4.350 -0.018 0.000 0.305 144 T C -0.902 173.684 174.700 -0.189 0.000 1.441 144 T CA 0.204 62.230 62.100 -0.123 0.000 0.999 144 T CB 0.966 69.754 68.868 -0.134 0.000 1.650 144 T HN 0.619 nan 8.240 nan 0.000 0.489 145 T N -0.445 113.994 114.554 -0.193 0.000 2.916 145 T HA 0.632 4.971 4.350 -0.018 0.000 0.292 145 T C 0.606 175.161 174.700 -0.241 0.000 1.064 145 T CA -0.641 61.320 62.100 -0.232 0.000 1.011 145 T CB 0.966 69.772 68.868 -0.103 0.000 1.152 145 T HN 0.346 nan 8.240 nan 0.000 0.510 146 F N 0.556 120.460 119.950 -0.078 0.000 2.161 146 F HA 0.045 4.571 4.527 -0.002 0.000 0.300 146 F C 2.558 178.311 175.800 -0.079 0.000 1.089 146 F CA 1.383 59.328 58.000 -0.092 0.000 1.282 146 F CB -0.713 38.232 39.000 -0.092 0.000 1.010 146 F HN 0.722 nan 8.300 nan 0.000 0.485 147 E N -0.138 120.125 120.200 0.105 0.000 2.051 147 E HA -0.264 4.075 4.350 -0.018 0.000 0.192 147 E C 2.167 178.756 176.600 -0.019 0.000 0.991 147 E CA 1.452 57.874 56.400 0.036 0.000 0.799 147 E CB -0.276 29.438 29.700 0.022 0.000 0.748 147 E HN 0.502 nan 8.360 nan 0.000 0.449 148 E N 0.808 120.977 120.200 -0.051 0.000 2.072 148 E HA -0.174 4.165 4.350 -0.018 0.000 0.191 148 E C 2.158 178.658 176.600 -0.167 0.000 0.985 148 E CA 0.576 56.916 56.400 -0.099 0.000 0.801 148 E CB 0.020 29.661 29.700 -0.098 0.000 0.750 148 E HN 0.196 nan 8.360 nan 0.000 0.452 149 L N 0.840 121.966 121.223 -0.163 0.000 2.083 149 L HA -0.198 4.131 4.340 -0.018 0.000 0.209 149 L C 2.441 179.191 176.870 -0.200 0.000 1.083 149 L CA 1.375 56.056 54.840 -0.264 0.000 0.752 149 L CB -0.416 41.560 42.059 -0.139 0.000 0.899 149 L HN 0.259 nan 8.230 nan 0.000 0.433 150 N N 0.158 118.835 118.700 -0.039 0.000 2.166 150 N HA -0.198 4.531 4.740 -0.018 0.000 0.186 150 N C 1.750 177.221 175.510 -0.065 0.000 1.019 150 N CA 1.291 54.344 53.050 0.006 0.000 0.856 150 N CB 0.121 38.615 38.487 0.012 0.000 0.993 150 N HN 0.187 nan 8.380 nan 0.000 0.426 151 K N 0.017 120.349 120.400 -0.113 0.000 2.025 151 K HA -0.048 4.261 4.320 -0.018 0.000 0.207 151 K C 1.990 178.438 176.600 -0.254 0.000 1.049 151 K CA 1.185 57.391 56.287 -0.135 0.000 0.933 151 K CB -0.154 32.277 32.500 -0.115 0.000 0.714 151 K HN 0.239 nan 8.250 nan 0.000 0.438 152 I N 0.198 120.510 120.570 -0.430 0.000 2.163 152 I HA -0.308 3.851 4.170 -0.018 0.000 0.243 152 I C 2.026 177.819 176.117 -0.541 0.000 1.085 152 I CA 1.422 62.244 61.300 -0.797 0.000 1.347 152 I CB -0.252 37.200 38.000 -0.913 0.000 1.044 152 I HN 0.131 nan 8.210 nan 0.000 0.408 153 Y N 0.964 121.094 120.300 -0.284 0.000 2.293 153 Y HA -0.176 4.364 4.550 -0.017 0.000 0.291 153 Y C 2.505 178.264 175.900 -0.234 0.000 1.137 153 Y CA 0.894 58.833 58.100 -0.267 0.000 1.202 153 Y CB -0.642 37.625 38.460 -0.321 0.000 0.990 153 Y HN 0.214 nan 8.280 nan 0.000 0.537 154 E N 0.053 120.236 120.200 -0.029 0.000 2.058 154 E HA -0.204 4.135 4.350 -0.018 0.000 0.194 154 E C 2.123 178.734 176.600 0.019 0.000 0.997 154 E CA 1.679 58.064 56.400 -0.026 0.000 0.801 154 E CB -0.349 29.334 29.700 -0.029 0.000 0.746 154 E HN 0.426 nan 8.360 nan 0.000 0.450 155 I N 0.777 121.351 120.570 0.008 0.000 2.252 155 I HA -0.244 3.915 4.170 -0.018 0.000 0.245 155 I C 2.449 178.698 176.117 0.221 0.000 1.102 155 I CA 1.101 62.465 61.300 0.107 0.000 1.385 155 I CB -0.381 37.705 38.000 0.143 0.000 1.064 155 I HN 0.078 nan 8.210 nan 0.000 0.414 156 T N 0.791 115.498 114.554 0.255 0.000 2.720 156 T HA -0.180 4.159 4.350 -0.018 0.000 0.268 156 T C 2.067 177.027 174.700 0.433 0.000 1.037 156 T CA 1.537 63.896 62.100 0.433 0.000 1.144 156 T CB -0.330 68.824 68.868 0.475 0.000 0.864 156 T HN 0.487 nan 8.240 nan 0.000 0.444 157 A N 1.591 124.606 122.820 0.324 0.000 1.933 157 A HA -0.102 4.207 4.320 -0.018 0.000 0.218 157 A C 2.265 179.996 177.584 0.245 0.000 1.175 157 A CA 1.473 53.717 52.037 0.346 0.000 0.628 157 A CB -0.389 18.691 19.000 0.134 0.000 0.814 157 A HN 0.447 nan 8.150 nan 0.000 0.444 158 K N -0.447 120.056 120.400 0.172 0.000 2.026 158 K HA -0.080 4.229 4.320 -0.018 0.000 0.208 158 K C 1.894 178.570 176.600 0.126 0.000 1.048 158 K CA 1.459 57.819 56.287 0.123 0.000 0.929 158 K CB -0.425 32.129 32.500 0.091 0.000 0.713 158 K HN 0.290 nan 8.250 nan 0.000 0.439 159 V N 2.234 122.243 119.914 0.159 0.000 2.332 159 V HA -0.304 3.805 4.120 -0.018 0.000 0.248 159 V C 2.166 178.331 176.094 0.118 0.000 1.055 159 V CA 1.865 64.230 62.300 0.107 0.000 1.038 159 V CB -0.681 31.221 31.823 0.131 0.000 0.651 159 V HN 0.476 nan 8.190 nan 0.000 0.450 160 N N -0.245 118.628 118.700 0.289 0.000 2.104 160 N HA -0.228 4.501 4.740 -0.018 0.000 0.190 160 N C 1.856 177.466 175.510 0.167 0.000 1.024 160 N CA 1.436 54.682 53.050 0.327 0.000 0.853 160 N CB 0.049 38.784 38.487 0.414 0.000 1.008 160 N HN 0.450 nan 8.380 nan 0.000 0.424 161 E N 0.968 121.254 120.200 0.144 0.000 2.077 161 E HA -0.140 4.199 4.350 -0.018 0.000 0.193 161 E C 2.161 178.794 176.600 0.054 0.000 0.989 161 E CA 0.718 57.174 56.400 0.093 0.000 0.800 161 E CB -0.308 29.442 29.700 0.082 0.000 0.746 161 E HN 0.549 nan 8.360 nan 0.000 0.452 162 I N 0.733 121.323 120.570 0.033 0.000 2.202 162 I HA -0.255 3.904 4.170 -0.018 0.000 0.242 162 I C 2.449 178.551 176.117 -0.024 0.000 1.091 162 I CA 0.877 62.171 61.300 -0.009 0.000 1.368 162 I CB -0.237 37.743 38.000 -0.033 0.000 1.058 162 I HN 0.029 nan 8.210 nan 0.000 0.410 163 L N 0.237 121.450 121.223 -0.016 0.000 2.072 163 L HA -0.169 4.160 4.340 -0.018 0.000 0.205 163 L C 2.549 179.521 176.870 0.171 0.000 1.079 163 L CA 1.291 56.153 54.840 0.037 0.000 0.752 163 L CB -0.616 41.413 42.059 -0.050 0.000 0.906 163 L HN 0.162 nan 8.230 nan 0.000 0.436 164 K N 0.286 120.759 120.400 0.122 0.000 2.044 164 K HA -0.226 4.083 4.320 -0.018 0.000 0.210 164 K C 2.013 178.677 176.600 0.108 0.000 1.049 164 K CA 1.734 58.102 56.287 0.136 0.000 0.927 164 K CB -0.165 32.394 32.500 0.097 0.000 0.713 164 K HN 0.365 nan 8.250 nan 0.000 0.443 165 E N 0.290 120.520 120.200 0.050 0.000 2.058 165 E HA -0.210 4.129 4.350 -0.018 0.000 0.194 165 E C 2.126 178.709 176.600 -0.028 0.000 0.997 165 E CA 1.193 57.601 56.400 0.012 0.000 0.801 165 E CB -0.158 29.538 29.700 -0.006 0.000 0.746 165 E HN 0.352 nan 8.360 nan 0.000 0.450 166 A N 0.702 123.465 122.820 -0.094 0.000 1.902 166 A HA -0.157 4.152 4.320 -0.018 0.000 0.217 166 A C 1.894 179.291 177.584 -0.311 0.000 1.181 166 A CA 1.179 53.071 52.037 -0.242 0.000 0.623 166 A CB -0.645 18.128 19.000 -0.377 0.000 0.818 166 A HN 0.145 nan 8.150 nan 0.000 0.443 167 F N -0.210 119.697 119.950 -0.072 0.000 2.206 167 F HA -0.009 4.507 4.527 -0.019 0.000 0.298 167 F C 2.212 177.985 175.800 -0.045 0.000 1.090 167 F CA 1.678 59.631 58.000 -0.079 0.000 1.323 167 F CB -0.181 38.787 39.000 -0.054 0.000 1.028 167 F HN 0.106 nan 8.300 nan 0.000 0.492 168 K N 1.184 121.664 120.400 0.133 0.000 2.147 168 K HA -0.180 4.129 4.320 -0.018 0.000 0.205 168 K C 1.971 178.592 176.600 0.036 0.000 1.049 168 K CA 1.279 57.616 56.287 0.083 0.000 0.936 168 K CB -0.301 32.238 32.500 0.065 0.000 0.722 168 K HN 0.095 nan 8.250 nan 0.000 0.446 169 K N -0.169 120.230 120.400 -0.001 0.000 2.211 169 K HA -0.127 4.182 4.320 -0.018 0.000 0.204 169 K C 0.677 177.264 176.600 -0.022 0.000 1.047 169 K CA 1.235 57.508 56.287 -0.023 0.000 0.935 169 K CB 0.179 32.647 32.500 -0.054 0.000 0.728 169 K HN 0.136 nan 8.250 nan 0.000 0.452 170 Q N 0.395 120.182 119.800 -0.021 0.000 2.201 170 Q HA 0.041 4.370 4.340 -0.018 0.000 0.217 170 Q C -0.445 175.571 176.000 0.026 0.000 0.860 170 Q CA -0.026 55.769 55.803 -0.014 0.000 0.984 170 Q CB 0.313 29.022 28.738 -0.048 0.000 1.095 170 Q HN 0.311 nan 8.270 nan 0.000 0.477 171 N N 0.502 119.227 118.700 0.041 0.000 2.747 171 N HA -0.181 4.548 4.740 -0.018 0.000 0.249 171 N C -1.273 174.288 175.510 0.086 0.000 1.107 171 N CA 0.376 53.461 53.050 0.057 0.000 0.707 171 N CB -1.026 37.487 38.487 0.042 0.000 1.054 171 N HN 0.338 nan 8.380 nan 0.000 0.555 172 I N 0.249 120.889 120.570 0.117 0.000 2.406 172 I HA 0.275 4.434 4.170 -0.018 0.000 0.290 172 I C -0.176 176.031 176.117 0.150 0.000 0.999 172 I CA -0.889 60.497 61.300 0.144 0.000 1.124 172 I CB 1.421 39.515 38.000 0.157 0.000 1.289 172 I HN 0.037 nan 8.210 nan 0.000 0.441 173 N N 5.846 124.624 118.700 0.130 0.000 2.422 173 N HA 0.206 4.935 4.740 -0.018 0.000 0.264 173 N C -0.662 174.846 175.510 -0.004 0.000 1.063 173 N CA -0.464 52.627 53.050 0.069 0.000 0.959 173 N CB 1.604 40.127 38.487 0.059 0.000 1.087 173 N HN 0.368 nan 8.380 nan 0.000 0.483 174 L N 5.021 126.236 121.223 -0.013 0.000 2.363 174 L HA 0.193 4.522 4.340 -0.018 0.000 0.286 174 L C 0.941 177.715 176.870 -0.160 0.000 1.106 174 L CA 0.144 54.931 54.840 -0.088 0.000 0.859 174 L CB -0.072 41.977 42.059 -0.017 0.000 1.223 174 L HN 0.458 nan 8.230 nan 0.000 0.446 175 I N 2.565 122.924 120.570 -0.352 0.000 2.277 175 I HA 0.058 4.217 4.170 -0.018 0.000 0.243 175 I C 0.360 176.286 176.117 -0.320 0.000 1.094 175 I CA 0.829 61.836 61.300 -0.490 0.000 1.393 175 I CB -0.996 36.417 38.000 -0.978 0.000 1.078 175 I HN 0.756 nan 8.210 nan 0.000 0.417 176 D N -0.401 119.841 120.400 -0.263 0.000 2.671 176 D HA 0.492 5.121 4.640 -0.018 0.000 0.273 176 D C -0.701 175.552 176.300 -0.078 0.000 1.264 176 D CA -0.645 53.228 54.000 -0.212 0.000 0.788 176 D CB 1.352 42.003 40.800 -0.249 0.000 1.324 176 D HN 0.014 nan 8.370 nan 0.000 0.424 177 F N -3.089 116.731 119.950 -0.216 0.000 2.770 177 F HA 0.666 5.183 4.527 -0.018 0.000 0.313 177 F C -1.772 173.969 175.800 -0.099 0.000 1.154 177 F CA -1.098 56.785 58.000 -0.195 0.000 0.923 177 F CB 1.532 40.411 39.000 -0.201 0.000 1.301 177 F HN 0.409 nan 8.300 nan 0.000 0.449 178 K N 2.778 123.251 120.400 0.123 0.000 2.345 178 K HA 0.657 4.966 4.320 -0.018 0.000 0.255 178 K C -1.996 174.698 176.600 0.157 0.000 0.934 178 K CA -0.418 55.905 56.287 0.061 0.000 0.801 178 K CB 1.782 34.298 32.500 0.027 0.000 1.137 178 K HN 0.902 nan 8.250 nan 0.000 0.424 179 L N 2.535 123.840 121.223 0.137 0.000 2.322 179 L HA 0.548 4.877 4.340 -0.018 0.000 0.269 179 L C 0.071 176.934 176.870 -0.012 0.000 1.012 179 L CA -0.904 53.970 54.840 0.057 0.000 0.815 179 L CB 1.885 43.982 42.059 0.064 0.000 1.295 179 L HN 0.595 nan 8.230 nan 0.000 0.438 180 E N 0.801 120.898 120.200 -0.172 0.000 2.312 180 E HA 0.615 4.954 4.350 -0.018 0.000 0.267 180 E C -1.696 174.658 176.600 -0.410 0.000 0.894 180 E CA -0.608 55.713 56.400 -0.131 0.000 0.773 180 E CB 2.796 32.460 29.700 -0.060 0.000 1.241 180 E HN 0.206 nan 8.360 nan 0.000 0.432 181 F N -0.042 119.903 119.950 -0.008 0.000 2.577 181 F HA 0.712 5.230 4.527 -0.016 0.000 0.318 181 F C 0.600 176.392 175.800 -0.013 0.000 1.065 181 F CA -0.530 57.463 58.000 -0.011 0.000 0.929 181 F CB 2.427 41.418 39.000 -0.014 0.000 1.237 181 F HN 0.494 nan 8.300 nan 0.000 0.468 182 G N 0.721 109.632 108.800 0.184 0.000 2.642 182 G HA2 0.654 4.603 3.960 -0.018 0.000 0.293 182 G HA3 0.654 4.603 3.960 -0.018 0.000 0.293 182 G C -1.685 173.310 174.900 0.158 0.000 1.341 182 G CA -1.131 44.048 45.100 0.131 0.000 0.916 182 G HN 0.525 nan 8.290 nan 0.000 0.474 183 R N -0.291 120.287 120.500 0.131 0.000 2.308 183 R HA 0.461 4.790 4.340 -0.018 0.000 0.305 183 R C -1.546 174.876 176.300 0.203 0.000 1.053 183 R CA -0.484 55.694 56.100 0.131 0.000 0.957 183 R CB 1.311 31.654 30.300 0.072 0.000 1.022 183 R HN 0.546 nan 8.270 nan 0.000 0.461 184 Y N 2.864 123.195 120.300 0.052 0.000 2.323 184 Y HA 0.114 4.652 4.550 -0.019 0.000 0.322 184 Y C -0.848 175.078 175.900 0.043 0.000 1.133 184 Y CA -1.025 57.105 58.100 0.051 0.000 1.093 184 Y CB 1.056 39.559 38.460 0.070 0.000 1.203 184 Y HN 0.707 nan 8.280 nan 0.000 0.427 185 N N 4.273 122.713 118.700 -0.433 0.000 2.716 185 N HA -0.208 4.521 4.740 -0.018 0.000 0.250 185 N C 0.953 176.403 175.510 -0.100 0.000 1.033 185 N CA 2.078 54.931 53.050 -0.330 0.000 0.727 185 N CB -1.131 37.077 38.487 -0.464 0.000 0.950 185 N HN 1.541 nan 8.380 nan 0.000 0.541 186 G N -1.765 107.007 108.800 -0.046 0.000 2.217 186 G HA2 -0.298 3.651 3.960 -0.018 0.000 0.246 186 G HA3 -0.298 3.651 3.960 -0.018 0.000 0.246 186 G C -0.080 174.839 174.900 0.031 0.000 0.990 186 G CA 0.558 45.655 45.100 -0.006 0.000 0.627 186 G HN 0.544 nan 8.290 nan 0.000 0.522 187 E N -0.224 120.019 120.200 0.072 0.000 2.249 187 E HA 0.648 4.987 4.350 -0.018 0.000 0.263 187 E C -0.307 176.367 176.600 0.123 0.000 0.950 187 E CA -1.135 55.325 56.400 0.099 0.000 0.827 187 E CB 1.525 31.304 29.700 0.132 0.000 1.220 187 E HN 0.070 nan 8.360 nan 0.000 0.411 188 I N 2.698 123.333 120.570 0.108 0.000 2.304 188 I HA 0.253 4.412 4.170 -0.018 0.000 0.291 188 I C -0.313 175.930 176.117 0.210 0.000 1.018 188 I CA -0.173 61.208 61.300 0.134 0.000 1.260 188 I CB 0.206 38.230 38.000 0.040 0.000 1.390 188 I HN 0.320 nan 8.210 nan 0.000 0.475 189 L N 6.149 127.521 121.223 0.249 0.000 2.334 189 L HA 0.425 4.754 4.340 -0.018 0.000 0.276 189 L C -0.179 176.832 176.870 0.235 0.000 1.014 189 L CA -1.166 53.810 54.840 0.228 0.000 0.815 189 L CB 2.188 44.336 42.059 0.147 0.000 1.268 189 L HN 0.327 nan 8.230 nan 0.000 0.428 190 L N 2.818 124.131 121.223 0.150 0.000 2.455 190 L HA 0.448 4.777 4.340 -0.018 0.000 0.272 190 L C 0.160 176.933 176.870 -0.162 0.000 1.174 190 L CA 0.710 55.427 54.840 -0.204 0.000 0.869 190 L CB 0.587 42.547 42.059 -0.165 0.000 1.130 190 L HN 0.801 nan 8.230 nan 0.000 0.474 191 A N 3.339 125.917 122.820 -0.404 0.000 2.686 191 A HA 0.717 5.026 4.320 -0.018 0.000 0.263 191 A C 0.109 177.324 177.584 -0.616 0.000 1.264 191 A CA 0.225 51.724 52.037 -0.897 0.000 0.799 191 A CB -0.098 18.595 19.000 -0.512 0.000 1.363 191 A HN 0.840 nan 8.150 nan 0.000 0.507 192 D N -1.225 118.894 120.400 -0.469 0.000 3.528 192 D HA -0.210 4.419 4.640 -0.018 0.000 0.163 192 D C 0.122 176.449 176.300 0.045 0.000 1.069 192 D CA 2.184 56.146 54.000 -0.063 0.000 1.082 192 D CB -0.543 40.234 40.800 -0.038 0.000 0.538 192 D HN 0.852 nan 8.370 nan 0.000 0.579 193 E N -0.147 120.144 120.200 0.152 0.000 2.340 193 E HA 0.622 4.961 4.350 -0.018 0.000 0.273 193 E C -1.046 175.744 176.600 0.318 0.000 0.891 193 E CA -0.702 55.851 56.400 0.255 0.000 0.757 193 E CB 1.112 30.974 29.700 0.271 0.000 1.231 193 E HN 0.411 nan 8.360 nan 0.000 0.439 194 I N 3.585 124.378 120.570 0.372 0.000 2.476 194 I HA 0.287 4.446 4.170 -0.018 0.000 0.281 194 I C -0.651 175.588 176.117 0.203 0.000 1.040 194 I CA -0.276 61.166 61.300 0.236 0.000 1.094 194 I CB 1.513 39.604 38.000 0.152 0.000 1.219 194 I HN 0.590 nan 8.210 nan 0.000 0.450 195 S N 4.905 120.702 115.700 0.160 0.000 2.688 195 S HA 0.584 5.043 4.470 -0.018 0.000 0.275 195 S C -2.671 171.991 174.600 0.104 0.000 1.175 195 S CA -1.169 57.128 58.200 0.162 0.000 0.818 195 S CB 1.972 65.259 63.200 0.144 0.000 1.157 195 S HN 0.173 nan 8.310 nan 0.000 0.482 196 P HA 0.158 nan 4.420 nan 0.000 0.234 196 P C 0.095 177.258 177.300 -0.228 0.000 1.167 196 P CA 0.790 63.757 63.100 -0.222 0.000 0.763 196 P CB -0.149 31.078 31.700 -0.789 0.000 0.835 197 D N -1.500 118.899 120.400 -0.000 0.000 2.317 197 D HA -0.048 4.581 4.640 -0.018 0.000 0.211 197 D C 1.448 177.761 176.300 0.022 0.000 0.966 197 D CA 1.318 55.373 54.000 0.092 0.000 0.876 197 D CB -0.305 40.594 40.800 0.166 0.000 0.927 197 D HN 0.228 nan 8.370 nan 0.000 0.519 198 T N -3.583 110.959 114.554 -0.020 0.000 3.091 198 T HA 0.341 4.680 4.350 -0.018 0.000 0.277 198 T C 0.359 175.003 174.700 -0.094 0.000 0.996 198 T CA -0.508 61.581 62.100 -0.017 0.000 0.897 198 T CB -0.469 68.432 68.868 0.055 0.000 1.109 198 T HN -0.060 nan 8.240 nan 0.000 0.534 199 C N 0.877 120.004 119.300 -0.288 0.000 2.994 199 C HA 0.717 5.166 4.460 -0.018 0.000 0.304 199 C C -0.316 174.267 174.990 -0.679 0.000 1.273 199 C CA -1.272 57.413 59.018 -0.554 0.000 1.537 199 C CB 2.000 29.036 27.740 -1.173 0.000 2.001 199 C HN 0.437 nan 8.230 nan 0.000 0.471 200 R N 0.714 120.834 120.500 -0.632 0.000 2.393 200 R HA 0.662 4.991 4.340 -0.018 0.000 0.310 200 R C -1.819 174.101 176.300 -0.633 0.000 0.968 200 R CA -0.251 55.548 56.100 -0.502 0.000 0.867 200 R CB 1.017 31.119 30.300 -0.329 0.000 1.124 200 R HN 0.519 nan 8.270 nan 0.000 0.450 201 F N 2.654 122.520 119.950 -0.141 0.000 2.499 201 F HA 0.394 4.911 4.527 -0.018 0.000 0.333 201 F C -0.730 175.186 175.800 0.192 0.000 1.138 201 F CA -1.030 56.886 58.000 -0.141 0.000 0.945 201 F CB 1.156 40.040 39.000 -0.193 0.000 1.181 201 F HN 0.310 nan 8.300 nan 0.000 0.435 202 W N 1.803 123.165 121.300 0.104 0.000 2.632 202 W HA 0.302 4.952 4.660 -0.017 0.000 0.328 202 W C -0.177 176.379 176.519 0.060 0.000 1.044 202 W CA -1.804 55.581 57.345 0.066 0.000 1.225 202 W CB 1.192 30.677 29.460 0.040 0.000 1.396 202 W HN 0.443 nan 8.180 nan 0.000 0.499 203 D N 1.215 121.769 120.400 0.256 0.000 2.493 203 D HA 0.255 4.884 4.640 -0.018 0.000 0.240 203 D C 1.213 177.612 176.300 0.166 0.000 1.142 203 D CA 0.543 54.639 54.000 0.160 0.000 0.872 203 D CB 1.247 42.105 40.800 0.097 0.000 1.173 203 D HN 0.414 nan 8.370 nan 0.000 0.467 204 A N 2.855 125.755 122.820 0.133 0.000 2.119 204 A HA -0.057 4.252 4.320 -0.018 0.000 0.217 204 A C 1.903 179.543 177.584 0.093 0.000 1.153 204 A CA 1.267 53.377 52.037 0.121 0.000 0.692 204 A CB -0.105 18.952 19.000 0.094 0.000 0.799 204 A HN 0.666 nan 8.150 nan 0.000 0.458 205 T N -1.147 113.450 114.554 0.073 0.000 3.004 205 T HA -0.019 4.320 4.350 -0.018 0.000 0.243 205 T C 2.102 176.826 174.700 0.041 0.000 1.020 205 T CA 1.597 63.727 62.100 0.050 0.000 1.145 205 T CB -0.186 68.704 68.868 0.037 0.000 0.876 205 T HN 0.693 nan 8.240 nan 0.000 0.449 206 T N -1.195 113.382 114.554 0.037 0.000 3.037 206 T HA 0.402 4.741 4.350 -0.018 0.000 0.252 206 T C 1.909 176.601 174.700 -0.013 0.000 1.073 206 T CA 0.932 63.039 62.100 0.011 0.000 1.091 206 T CB -0.051 68.821 68.868 0.007 0.000 0.935 206 T HN 0.527 nan 8.240 nan 0.000 0.488 207 G N 1.633 110.439 108.800 0.011 0.000 2.159 207 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.256 207 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.256 207 G C -0.142 174.659 174.900 -0.164 0.000 0.977 207 G CA 0.257 45.311 45.100 -0.077 0.000 0.652 207 G HN 0.902 nan 8.290 nan 0.000 0.531 208 E N 1.099 121.270 120.200 -0.049 0.000 2.558 208 E HA 0.172 4.511 4.350 -0.018 0.000 0.255 208 E C 0.362 176.963 176.600 0.003 0.000 0.968 208 E CA 0.197 56.575 56.400 -0.035 0.000 0.939 208 E CB 0.211 29.923 29.700 0.019 0.000 0.921 208 E HN 0.396 nan 8.360 nan 0.000 0.477 209 K N 5.490 125.869 120.400 -0.036 0.000 2.258 209 K HA 0.182 4.491 4.320 -0.018 0.000 0.284 209 K C 0.102 176.794 176.600 0.152 0.000 1.051 209 K CA -0.061 56.279 56.287 0.087 0.000 0.923 209 K CB 0.698 33.209 32.500 0.018 0.000 1.046 209 K HN 0.548 nan 8.250 nan 0.000 0.474 210 M N 0.854 120.586 119.600 0.220 0.000 2.944 210 M HA 0.273 4.742 4.480 -0.018 0.000 0.235 210 M C -1.448 174.946 176.300 0.157 0.000 1.188 210 M CA -0.713 54.695 55.300 0.181 0.000 0.688 210 M CB -0.106 32.580 32.600 0.144 0.000 1.406 210 M HN 0.465 nan 8.290 nan 0.000 0.479 211 D N -0.941 119.531 120.400 0.120 0.000 2.838 211 D HA 0.219 4.848 4.640 -0.018 0.000 0.334 211 D C 0.059 176.434 176.300 0.126 0.000 1.315 211 D CA -0.921 53.056 54.000 -0.039 0.000 0.917 211 D CB 1.012 41.776 40.800 -0.059 0.000 1.435 211 D HN 0.109 nan 8.370 nan 0.000 0.517 212 K N -0.849 119.621 120.400 0.117 0.000 2.442 212 K HA -0.116 4.193 4.320 -0.018 0.000 0.198 212 K C 0.422 177.172 176.600 0.250 0.000 1.044 212 K CA 0.988 57.454 56.287 0.298 0.000 0.948 212 K CB -0.177 32.462 32.500 0.232 0.000 0.762 212 K HN 0.288 nan 8.250 nan 0.000 0.472 213 D N 0.827 121.324 120.400 0.161 0.000 2.221 213 D HA -0.144 4.485 4.640 -0.018 0.000 0.204 213 D C 1.667 178.054 176.300 0.145 0.000 0.982 213 D CA 0.883 54.963 54.000 0.133 0.000 0.857 213 D CB 0.086 40.967 40.800 0.134 0.000 0.934 213 D HN 0.281 nan 8.370 nan 0.000 0.475 214 R N -0.505 120.111 120.500 0.194 0.000 2.096 214 R HA -0.120 4.209 4.340 -0.018 0.000 0.235 214 R C 2.196 178.619 176.300 0.204 0.000 1.127 214 R CA 0.735 56.943 56.100 0.180 0.000 0.968 214 R CB -0.390 30.032 30.300 0.203 0.000 0.861 214 R HN 0.244 nan 8.270 nan 0.000 0.440 215 F N 1.779 121.797 119.950 0.113 0.000 2.149 215 F HA -0.025 4.491 4.527 -0.019 0.000 0.294 215 F C 2.192 178.049 175.800 0.095 0.000 1.095 215 F CA 1.074 59.127 58.000 0.087 0.000 1.276 215 F CB -0.117 38.929 39.000 0.078 0.000 1.023 215 F HN -0.263 nan 8.300 nan 0.000 0.480 216 R N 0.199 120.600 120.500 -0.164 0.000 2.091 216 R HA -0.106 4.223 4.340 -0.018 0.000 0.238 216 R C 1.706 177.979 176.300 -0.044 0.000 1.136 216 R CA 1.845 57.792 56.100 -0.254 0.000 0.959 216 R CB -0.338 29.888 30.300 -0.123 0.000 0.856 216 R HN 0.309 nan 8.270 nan 0.000 0.437 217 R N 0.454 120.955 120.500 0.002 0.000 2.468 217 R HA 0.066 4.395 4.340 -0.018 0.000 0.280 217 R C -0.645 175.658 176.300 0.005 0.000 0.963 217 R CA -0.130 55.990 56.100 0.032 0.000 1.083 217 R CB 0.466 30.797 30.300 0.051 0.000 1.200 217 R HN 0.088 nan 8.270 nan 0.000 0.541 218 D N 0.749 121.137 120.400 -0.019 0.000 2.689 218 D HA -0.214 4.415 4.640 -0.018 0.000 0.237 218 D C 0.498 176.813 176.300 0.025 0.000 1.148 218 D CA 1.030 55.031 54.000 0.002 0.000 0.656 218 D CB -0.902 39.891 40.800 -0.012 0.000 1.050 218 D HN 0.384 nan 8.370 nan 0.000 0.426 219 M N -0.578 119.049 119.600 0.045 0.000 2.541 219 M HA 0.149 4.618 4.480 -0.018 0.000 0.252 219 M C 1.364 177.693 176.300 0.047 0.000 1.125 219 M CA 1.095 56.420 55.300 0.042 0.000 1.091 219 M CB 0.398 33.027 32.600 0.049 0.000 1.420 219 M HN 0.346 nan 8.290 nan 0.000 0.486 220 G N 1.214 110.052 108.800 0.063 0.000 2.781 220 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.683 220 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.683 220 G C -0.122 174.820 174.900 0.070 0.000 1.390 220 G CA -0.427 44.709 45.100 0.060 0.000 0.850 220 G HN 0.540 nan 8.290 nan 0.000 0.557 221 N N -1.666 117.070 118.700 0.060 0.000 2.725 221 N HA -0.213 4.516 4.740 -0.018 0.000 0.251 221 N C 1.648 177.210 175.510 0.087 0.000 1.031 221 N CA 0.977 54.064 53.050 0.062 0.000 0.720 221 N CB -0.858 37.662 38.487 0.055 0.000 0.930 221 N HN 0.891 nan 8.380 nan 0.000 0.543 222 V N 0.098 120.065 119.914 0.088 0.000 2.270 222 V HA -0.179 3.930 4.120 -0.018 0.000 0.245 222 V C 2.344 178.494 176.094 0.093 0.000 1.043 222 V CA 1.810 64.182 62.300 0.120 0.000 1.014 222 V CB -0.267 31.615 31.823 0.099 0.000 0.645 222 V HN 0.407 nan 8.190 nan 0.000 0.447 223 I N 0.835 121.398 120.570 -0.012 0.000 2.394 223 I HA -0.162 3.997 4.170 -0.018 0.000 0.251 223 I C 2.139 178.303 176.117 0.078 0.000 1.136 223 I CA 1.311 62.574 61.300 -0.063 0.000 1.425 223 I CB -0.520 37.422 38.000 -0.096 0.000 1.079 223 I HN 0.278 nan 8.210 nan 0.000 0.425 224 N N 0.775 119.525 118.700 0.083 0.000 2.272 224 N HA -0.117 4.612 4.740 -0.018 0.000 0.185 224 N C 1.878 177.470 175.510 0.136 0.000 1.014 224 N CA 1.340 54.444 53.050 0.091 0.000 0.870 224 N CB -0.698 37.829 38.487 0.066 0.000 0.975 224 N HN 0.544 nan 8.380 nan 0.000 0.433 225 G N -0.447 108.474 108.800 0.202 0.000 2.394 225 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.215 225 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.215 225 G C 1.356 176.402 174.900 0.242 0.000 1.165 225 G CA 0.277 45.507 45.100 0.216 0.000 0.784 225 G HN 0.346 nan 8.290 nan 0.000 0.535 226 Y N 0.660 121.003 120.300 0.072 0.000 2.181 226 Y HA -0.064 4.475 4.550 -0.018 0.000 0.288 226 Y C 3.208 179.127 175.900 0.031 0.000 1.146 226 Y CA 1.102 59.241 58.100 0.065 0.000 1.164 226 Y CB -0.028 38.465 38.460 0.055 0.000 0.982 226 Y HN 0.026 nan 8.280 nan 0.000 0.515 227 R N -0.084 120.532 120.500 0.193 0.000 2.096 227 R HA -0.205 4.124 4.340 -0.018 0.000 0.235 227 R C 2.067 178.402 176.300 0.060 0.000 1.127 227 R CA 1.648 57.806 56.100 0.096 0.000 0.968 227 R CB -0.269 30.071 30.300 0.068 0.000 0.861 227 R HN 0.269 nan 8.270 nan 0.000 0.440 228 E N 0.695 120.934 120.200 0.065 0.000 2.077 228 E HA -0.130 4.209 4.350 -0.018 0.000 0.193 228 E C 1.846 178.446 176.600 0.000 0.000 0.989 228 E CA 1.174 57.595 56.400 0.034 0.000 0.800 228 E CB -0.062 29.665 29.700 0.045 0.000 0.746 228 E HN 0.033 nan 8.360 nan 0.000 0.452 229 V N 0.718 120.621 119.914 -0.019 0.000 2.295 229 V HA -0.232 3.877 4.120 -0.018 0.000 0.246 229 V C 2.416 178.469 176.094 -0.067 0.000 1.049 229 V CA 1.721 63.961 62.300 -0.100 0.000 1.024 229 V CB -0.645 31.049 31.823 -0.216 0.000 0.648 229 V HN 0.340 nan 8.190 nan 0.000 0.447 230 L N 0.627 121.835 121.223 -0.027 0.000 2.017 230 L HA -0.157 4.172 4.340 -0.018 0.000 0.208 230 L C 2.013 178.860 176.870 -0.038 0.000 1.073 230 L CA 2.173 56.996 54.840 -0.029 0.000 0.745 230 L CB -1.100 40.958 42.059 -0.001 0.000 0.894 230 L HN 0.338 nan 8.230 nan 0.000 0.432 231 N N -0.958 117.729 118.700 -0.022 0.000 2.104 231 N HA -0.189 4.540 4.740 -0.018 0.000 0.190 231 N C 1.887 177.374 175.510 -0.039 0.000 1.024 231 N CA 1.628 54.664 53.050 -0.023 0.000 0.853 231 N CB -0.072 38.410 38.487 -0.008 0.000 1.008 231 N HN 0.307 nan 8.380 nan 0.000 0.424 232 R N 0.332 120.805 120.500 -0.045 0.000 2.075 232 R HA -0.031 4.298 4.340 -0.018 0.000 0.232 232 R C 2.068 178.308 176.300 -0.101 0.000 1.126 232 R CA 0.830 56.895 56.100 -0.059 0.000 0.963 232 R CB -0.439 29.834 30.300 -0.045 0.000 0.858 232 R HN 0.276 nan 8.270 nan 0.000 0.435 233 L N 0.291 121.435 121.223 -0.132 0.000 2.191 233 L HA -0.147 4.182 4.340 -0.018 0.000 0.212 233 L C 1.963 178.749 176.870 -0.140 0.000 1.103 233 L CA 1.253 55.977 54.840 -0.193 0.000 0.769 233 L CB -0.170 41.761 42.059 -0.213 0.000 0.908 233 L HN 0.115 nan 8.230 nan 0.000 0.438 234 R N -0.678 119.765 120.500 -0.094 0.000 2.356 234 R HA 0.076 4.405 4.340 -0.018 0.000 0.234 234 R C 0.313 176.578 176.300 -0.059 0.000 0.929 234 R CA -0.374 55.683 56.100 -0.070 0.000 1.084 234 R CB -0.044 30.225 30.300 -0.050 0.000 1.105 234 R HN 0.316 nan 8.270 nan 0.000 0.515 235 N N 0.000 118.661 118.700 -0.065 0.000 1.763 235 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 235 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 235 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 235 N HN 0.000 nan 8.380 nan 0.000 0.667