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 3ntm_1_B DATA FIRST_RESID 4 DATA SEQUENCE KYRVRKNVLH LTDTEKRDFV RTVLILKEKG IYDRYIAWHG AAGKFHTPPG DATA SEQUENCE SDRNAAHMSS AFLPWHREYL LRFERDLQSI NPEVTLPYWE WETDAQMQDP DATA SEQUENCE SQSQIWSADF MGGNGNPIKD FIVDTGPFAA GRWTTIDEQG NPSGGLKRNF DATA SEQUENCE GATKEAPTLP TRDDVLNALK ITQYDTPPWD MTSQNSFRNQ LEGFINGPQL DATA SEQUENCE HNRVHRWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IHRXXNYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVYDIE 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 0.000 176.433 176.600 -0.279 0.000 0.988 4 K CA 0.000 56.100 56.287 -0.312 0.000 0.838 4 K CB 0.000 32.280 32.500 -0.367 0.000 1.064 5 Y N 1.278 121.566 120.300 -0.019 0.000 2.301 5 Y HA 0.217 4.769 4.550 0.004 0.000 0.295 5 Y C 0.707 176.616 175.900 0.015 0.000 1.119 5 Y CA 0.266 58.364 58.100 -0.003 0.000 1.162 5 Y CB 0.253 38.711 38.460 -0.005 0.000 1.046 5 Y HN -0.156 nan 8.280 nan 0.000 0.538 6 R N 1.086 121.693 120.500 0.177 0.000 2.458 6 R HA 0.195 4.538 4.340 0.005 0.000 0.303 6 R C -0.735 175.627 176.300 0.103 0.000 1.013 6 R CA -0.088 56.090 56.100 0.130 0.000 1.026 6 R CB 0.606 30.987 30.300 0.134 0.000 0.948 6 R HN -0.055 nan 8.270 nan 0.000 0.417 7 V N 5.267 125.228 119.914 0.078 0.000 2.384 7 V HA 0.360 4.483 4.120 0.005 0.000 0.287 7 V C -0.509 175.614 176.094 0.049 0.000 1.020 7 V CA -0.843 61.496 62.300 0.064 0.000 0.850 7 V CB 1.416 33.283 31.823 0.073 0.000 0.987 7 V HN 0.698 nan 8.190 nan 0.000 0.436 8 R N 5.860 126.373 120.500 0.022 0.000 2.198 8 R HA 0.486 4.829 4.340 0.005 0.000 0.339 8 R C -0.467 176.008 176.300 0.290 0.000 1.020 8 R CA -0.336 55.805 56.100 0.069 0.000 0.864 8 R CB 1.106 31.310 30.300 -0.161 0.000 1.105 8 R HN 0.668 nan 8.270 nan 0.000 0.463 9 K N 1.733 122.231 120.400 0.163 0.000 2.110 9 K HA 0.164 4.487 4.320 0.005 0.000 0.263 9 K C -0.076 176.367 176.600 -0.260 0.000 0.975 9 K CA -1.035 55.310 56.287 0.096 0.000 0.895 9 K CB 0.938 33.457 32.500 0.031 0.000 1.060 9 K HN 0.330 nan 8.250 nan 0.000 0.448 10 N N 1.823 120.214 118.700 -0.515 0.000 2.411 10 N HA -0.079 4.664 4.740 0.005 0.000 0.261 10 N C 0.999 176.102 175.510 -0.677 0.000 1.248 10 N CA 0.261 52.614 53.050 -1.162 0.000 0.885 10 N CB 0.831 38.802 38.487 -0.859 0.000 1.062 10 N HN 0.377 nan 8.380 nan 0.000 0.471 11 V N 5.164 124.715 119.914 -0.605 0.000 2.278 11 V HA -0.283 3.840 4.120 0.005 0.000 0.251 11 V C 2.266 178.129 176.094 -0.385 0.000 1.062 11 V CA 1.591 63.645 62.300 -0.411 0.000 1.038 11 V CB -0.441 31.234 31.823 -0.245 0.000 0.646 11 V HN 0.680 nan 8.190 nan 0.000 0.447 12 L N -0.828 120.173 121.223 -0.369 0.000 2.450 12 L HA -0.167 4.176 4.340 0.005 0.000 0.224 12 L C 1.992 178.772 176.870 -0.150 0.000 1.149 12 L CA 1.323 56.006 54.840 -0.262 0.000 0.816 12 L CB -0.698 41.227 42.059 -0.222 0.000 0.932 12 L HN 0.553 nan 8.230 nan 0.000 0.449 13 H N -1.299 117.664 119.070 -0.179 0.000 2.551 13 H HA 0.217 4.776 4.556 0.005 0.000 0.271 13 H C 0.428 175.671 175.328 -0.143 0.000 0.984 13 H CA -0.676 55.291 56.048 -0.134 0.000 1.164 13 H CB 0.457 30.153 29.762 -0.110 0.000 1.437 13 H HN 0.190 nan 8.280 nan 0.000 0.550 14 L N 2.418 123.579 121.223 -0.102 0.000 2.367 14 L HA 0.088 4.431 4.340 0.005 0.000 0.275 14 L C 1.109 177.906 176.870 -0.121 0.000 1.129 14 L CA -0.600 54.153 54.840 -0.145 0.000 0.839 14 L CB 0.934 42.816 42.059 -0.296 0.000 1.133 14 L HN 0.232 nan 8.230 nan 0.000 0.453 15 T N -2.065 112.445 114.554 -0.073 0.000 2.734 15 T HA -0.004 4.349 4.350 0.005 0.000 0.314 15 T C 0.840 175.502 174.700 -0.064 0.000 1.057 15 T CA -0.599 61.470 62.100 -0.053 0.000 1.047 15 T CB 0.649 69.501 68.868 -0.027 0.000 0.991 15 T HN 0.567 nan 8.240 nan 0.000 0.540 16 D N 0.096 120.474 120.400 -0.037 0.000 2.178 16 D HA -0.075 4.568 4.640 0.005 0.000 0.201 16 D C 2.065 178.367 176.300 0.003 0.000 0.980 16 D CA 1.485 55.474 54.000 -0.020 0.000 0.842 16 D CB -0.700 40.099 40.800 -0.001 0.000 0.948 16 D HN 0.731 nan 8.370 nan 0.000 0.472 17 T N 0.317 114.874 114.554 0.004 0.000 2.896 17 T HA -0.091 4.262 4.350 0.005 0.000 0.263 17 T C 1.638 176.361 174.700 0.038 0.000 1.050 17 T CA 0.938 63.051 62.100 0.022 0.000 1.140 17 T CB 0.082 68.960 68.868 0.016 0.000 0.877 17 T HN 0.168 nan 8.240 nan 0.000 0.457 18 E N 0.663 120.875 120.200 0.019 0.000 2.150 18 E HA -0.079 4.274 4.350 0.005 0.000 0.193 18 E C 2.375 179.028 176.600 0.089 0.000 0.985 18 E CA 0.826 57.250 56.400 0.040 0.000 0.814 18 E CB 0.008 29.704 29.700 -0.006 0.000 0.752 18 E HN 0.454 nan 8.360 nan 0.000 0.466 19 K N 0.765 121.177 120.400 0.021 0.000 2.097 19 K HA -0.064 4.258 4.320 0.005 0.000 0.205 19 K C 2.224 179.015 176.600 0.319 0.000 1.050 19 K CA 0.655 57.005 56.287 0.104 0.000 0.938 19 K CB -0.074 32.345 32.500 -0.136 0.000 0.718 19 K HN 0.001 nan 8.250 nan 0.000 0.442 20 R N 0.878 121.482 120.500 0.174 0.000 2.096 20 R HA -0.117 4.226 4.340 0.005 0.000 0.235 20 R C 1.700 178.088 176.300 0.146 0.000 1.127 20 R CA 1.499 57.685 56.100 0.143 0.000 0.968 20 R CB -0.015 30.331 30.300 0.078 0.000 0.861 20 R HN 0.201 nan 8.270 nan 0.000 0.440 21 D N -0.244 120.249 120.400 0.154 0.000 2.123 21 D HA -0.162 4.481 4.640 0.005 0.000 0.200 21 D C 1.539 177.944 176.300 0.175 0.000 0.976 21 D CA 0.918 54.996 54.000 0.130 0.000 0.831 21 D CB -0.243 40.623 40.800 0.111 0.000 0.974 21 D HN 0.111 nan 8.370 nan 0.000 0.469 22 F N 1.697 121.732 119.950 0.143 0.000 2.134 22 F HA -0.183 4.346 4.527 0.005 0.000 0.299 22 F C 2.162 178.067 175.800 0.175 0.000 1.097 22 F CA 0.909 59.016 58.000 0.179 0.000 1.264 22 F CB -0.251 38.927 39.000 0.297 0.000 1.001 22 F HN -0.246 nan 8.300 nan 0.000 0.479 23 V N 1.091 121.140 119.914 0.224 0.000 2.332 23 V HA -0.318 3.805 4.120 0.005 0.000 0.248 23 V C 2.622 178.689 176.094 -0.044 0.000 1.055 23 V CA 2.345 64.681 62.300 0.060 0.000 1.038 23 V CB -0.794 31.065 31.823 0.060 0.000 0.651 23 V HN 0.346 nan 8.190 nan 0.000 0.450 24 R N -0.195 120.295 120.500 -0.016 0.000 2.066 24 R HA -0.152 4.191 4.340 0.005 0.000 0.232 24 R C 2.369 178.635 176.300 -0.056 0.000 1.131 24 R CA 2.050 58.132 56.100 -0.029 0.000 0.955 24 R CB -0.484 29.813 30.300 -0.004 0.000 0.851 24 R HN 0.550 nan 8.270 nan 0.000 0.432 25 T N 0.510 115.008 114.554 -0.094 0.000 2.720 25 T HA -0.118 4.235 4.350 0.005 0.000 0.268 25 T C 1.863 176.456 174.700 -0.179 0.000 1.037 25 T CA 1.456 63.474 62.100 -0.136 0.000 1.144 25 T CB -0.222 68.555 68.868 -0.151 0.000 0.864 25 T HN 0.031 nan 8.240 nan 0.000 0.444 26 V N 1.609 121.373 119.914 -0.250 0.000 2.255 26 V HA -0.148 3.974 4.120 0.005 0.000 0.247 26 V C 2.538 178.669 176.094 0.063 0.000 1.051 26 V CA 1.585 63.806 62.300 -0.133 0.000 1.018 26 V CB -0.769 30.955 31.823 -0.165 0.000 0.641 26 V HN 0.430 nan 8.190 nan 0.000 0.445 27 L N -0.751 120.533 121.223 0.101 0.000 2.129 27 L HA -0.243 4.099 4.340 0.005 0.000 0.212 27 L C 2.323 179.225 176.870 0.053 0.000 1.087 27 L CA 1.637 56.564 54.840 0.145 0.000 0.757 27 L CB -0.526 41.580 42.059 0.078 0.000 0.896 27 L HN 0.309 nan 8.230 nan 0.000 0.434 28 I N -1.050 119.522 120.570 0.004 0.000 2.202 28 I HA -0.289 3.884 4.170 0.005 0.000 0.242 28 I C 2.267 178.377 176.117 -0.012 0.000 1.091 28 I CA 0.878 62.169 61.300 -0.016 0.000 1.368 28 I CB -0.126 37.851 38.000 -0.037 0.000 1.058 28 I HN 0.187 nan 8.210 nan 0.000 0.410 29 L N 0.833 122.047 121.223 -0.016 0.000 2.187 29 L HA -0.212 4.130 4.340 0.005 0.000 0.213 29 L C 2.309 179.236 176.870 0.095 0.000 1.100 29 L CA 1.720 56.570 54.840 0.017 0.000 0.765 29 L CB -0.984 41.060 42.059 -0.024 0.000 0.904 29 L HN 0.164 nan 8.230 nan 0.000 0.437 30 K N -0.434 120.003 120.400 0.062 0.000 2.005 30 K HA -0.119 4.204 4.320 0.005 0.000 0.206 30 K C 2.121 178.689 176.600 -0.054 0.000 1.044 30 K CA 1.192 57.456 56.287 -0.039 0.000 0.942 30 K CB -0.302 32.091 32.500 -0.178 0.000 0.727 30 K HN 0.026 nan 8.250 nan 0.000 0.439 31 E N 1.174 121.351 120.200 -0.038 0.000 2.085 31 E HA -0.175 4.178 4.350 0.005 0.000 0.194 31 E C 1.753 178.339 176.600 -0.024 0.000 0.994 31 E CA 1.288 57.666 56.400 -0.037 0.000 0.801 31 E CB 0.005 29.691 29.700 -0.023 0.000 0.743 31 E HN 0.294 nan 8.360 nan 0.000 0.453 32 K N -1.102 119.291 120.400 -0.012 0.000 2.281 32 K HA -0.125 4.198 4.320 0.005 0.000 0.203 32 K C 1.252 177.849 176.600 -0.005 0.000 1.046 32 K CA 0.837 57.118 56.287 -0.009 0.000 0.938 32 K CB -0.051 32.444 32.500 -0.008 0.000 0.737 32 K HN 0.331 nan 8.250 nan 0.000 0.458 33 G N 0.637 109.440 108.800 0.004 0.000 2.157 33 G HA2 -0.251 3.711 3.960 0.005 0.000 0.239 33 G HA3 -0.251 3.711 3.960 0.005 0.000 0.239 33 G C 0.772 175.688 174.900 0.028 0.000 0.982 33 G CA 0.182 45.286 45.100 0.007 0.000 0.650 33 G HN 0.250 nan 8.290 nan 0.000 0.527 34 I N -0.712 119.892 120.570 0.056 0.000 2.353 34 I HA -0.042 4.131 4.170 0.005 0.000 0.248 34 I C 2.221 178.465 176.117 0.212 0.000 1.119 34 I CA 1.406 62.756 61.300 0.084 0.000 1.417 34 I CB -0.248 37.791 38.000 0.066 0.000 1.078 34 I HN 0.318 nan 8.210 nan 0.000 0.421 35 Y N 1.774 122.149 120.300 0.126 0.000 2.274 35 Y HA -0.284 4.269 4.550 0.004 0.000 0.290 35 Y C 2.158 178.218 175.900 0.268 0.000 1.145 35 Y CA 1.535 59.788 58.100 0.255 0.000 1.203 35 Y CB -0.110 38.462 38.460 0.186 0.000 0.984 35 Y HN 0.199 nan 8.280 nan 0.000 0.533 36 D N -0.076 120.493 120.400 0.283 0.000 2.218 36 D HA -0.147 4.496 4.640 0.005 0.000 0.204 36 D C 2.037 178.348 176.300 0.019 0.000 0.976 36 D CA 1.082 55.174 54.000 0.154 0.000 0.853 36 D CB -0.091 40.748 40.800 0.065 0.000 0.939 36 D HN 0.456 nan 8.370 nan 0.000 0.481 37 R N -0.446 119.984 120.500 -0.115 0.000 2.120 37 R HA -0.127 4.216 4.340 0.005 0.000 0.234 37 R C 2.162 178.124 176.300 -0.565 0.000 1.123 37 R CA 0.848 56.635 56.100 -0.521 0.000 0.975 37 R CB -0.261 29.545 30.300 -0.823 0.000 0.866 37 R HN 0.318 nan 8.270 nan 0.000 0.446 38 Y N 0.550 120.804 120.300 -0.077 0.000 2.220 38 Y HA -0.087 4.466 4.550 0.005 0.000 0.291 38 Y C 2.166 178.325 175.900 0.431 0.000 1.129 38 Y CA 1.056 59.294 58.100 0.231 0.000 1.161 38 Y CB -0.165 38.340 38.460 0.076 0.000 0.997 38 Y HN -0.061 nan 8.280 nan 0.000 0.522 39 I N -0.442 120.340 120.570 0.354 0.000 2.179 39 I HA -0.332 3.841 4.170 0.005 0.000 0.242 39 I C 2.604 178.895 176.117 0.291 0.000 1.088 39 I CA 1.203 62.687 61.300 0.307 0.000 1.357 39 I CB -0.749 37.402 38.000 0.252 0.000 1.051 39 I HN 0.187 nan 8.210 nan 0.000 0.409 40 A N 0.703 123.636 122.820 0.187 0.000 1.858 40 A HA -0.219 4.103 4.320 0.005 0.000 0.216 40 A C 2.116 179.856 177.584 0.259 0.000 1.190 40 A CA 1.385 53.505 52.037 0.138 0.000 0.617 40 A CB -1.047 17.952 19.000 -0.001 0.000 0.827 40 A HN 0.512 nan 8.150 nan 0.000 0.443 41 W N -0.143 121.261 121.300 0.174 0.000 2.338 41 W HA -0.160 4.502 4.660 0.003 0.000 0.304 41 W C 2.385 179.103 176.519 0.332 0.000 1.212 41 W CA 1.303 58.746 57.345 0.163 0.000 1.264 41 W CB -1.242 28.344 29.460 0.210 0.000 1.142 41 W HN 0.669 nan 8.180 nan 0.000 0.512 42 H N -0.761 118.679 119.070 0.617 0.000 2.353 42 H HA -0.104 4.455 4.556 0.004 0.000 0.300 42 H C 2.194 177.601 175.328 0.130 0.000 1.090 42 H CA 1.939 58.203 56.048 0.360 0.000 1.327 42 H CB -0.402 29.472 29.762 0.187 0.000 1.383 42 H HN 0.117 nan 8.280 nan 0.000 0.508 43 G N -0.070 108.829 108.800 0.164 0.000 2.408 43 G HA2 -0.170 3.792 3.960 0.005 0.000 0.217 43 G HA3 -0.170 3.792 3.960 0.005 0.000 0.217 43 G C 1.916 176.840 174.900 0.041 0.000 1.150 43 G CA 0.734 45.863 45.100 0.049 0.000 0.776 43 G HN 0.521 nan 8.290 nan 0.000 0.542 44 A N 1.162 124.064 122.820 0.137 0.000 1.930 44 A HA 0.314 4.637 4.320 0.005 0.000 0.217 44 A C 2.784 180.516 177.584 0.246 0.000 1.175 44 A CA 2.072 54.230 52.037 0.203 0.000 0.627 44 A CB -0.681 18.476 19.000 0.263 0.000 0.815 44 A HN 0.689 nan 8.150 nan 0.000 0.443 45 A N -0.330 122.576 122.820 0.143 0.000 1.877 45 A HA 0.106 4.429 4.320 0.005 0.000 0.216 45 A C 2.417 179.918 177.584 -0.138 0.000 1.186 45 A CA 1.873 53.925 52.037 0.025 0.000 0.620 45 A CB -1.459 17.342 19.000 -0.331 0.000 0.822 45 A HN 0.800 nan 8.150 nan 0.000 0.443 46 G N -0.679 107.987 108.800 -0.222 0.000 2.479 46 G HA2 -0.188 3.775 3.960 0.005 0.000 0.220 46 G HA3 -0.188 3.775 3.960 0.005 0.000 0.220 46 G C 1.410 176.151 174.900 -0.265 0.000 1.115 46 G CA 1.007 45.977 45.100 -0.217 0.000 0.757 46 G HN 0.588 nan 8.290 nan 0.000 0.560 47 K N -0.780 119.486 120.400 -0.224 0.000 2.372 47 K HA 0.212 4.535 4.320 0.005 0.000 0.200 47 K C -0.652 175.688 176.600 -0.434 0.000 1.022 47 K CA -0.537 55.581 56.287 -0.282 0.000 1.125 47 K CB 0.389 32.843 32.500 -0.076 0.000 0.855 47 K HN 0.261 nan 8.250 nan 0.000 0.524 48 F N 2.613 122.191 119.950 -0.619 0.000 2.347 48 F HA 0.238 4.768 4.527 0.005 0.000 0.366 48 F C -0.304 175.180 175.800 -0.527 0.000 1.107 48 F CA -0.920 56.734 58.000 -0.576 0.000 1.058 48 F CB 0.369 38.946 39.000 -0.706 0.000 1.236 48 F HN 0.028 nan 8.300 nan 0.000 0.456 49 H N 2.897 121.624 119.070 -0.571 0.000 2.472 49 H HA 0.408 4.967 4.556 0.005 0.000 0.335 49 H C -0.147 174.914 175.328 -0.445 0.000 1.136 49 H CA -0.331 55.493 56.048 -0.374 0.000 1.264 49 H CB 1.735 31.347 29.762 -0.249 0.000 1.486 49 H HN 0.521 nan 8.280 nan 0.000 0.517 50 T N 0.969 115.468 114.554 -0.090 0.000 3.068 50 T HA 0.294 4.646 4.350 0.005 0.000 0.364 50 T C -2.833 171.875 174.700 0.012 0.000 1.161 50 T CA -1.765 60.300 62.100 -0.059 0.000 1.155 50 T CB 1.744 70.613 68.868 0.001 0.000 1.060 50 T HN 0.291 nan 8.240 nan 0.000 0.513 51 P HA 0.438 nan 4.420 nan 0.000 0.279 51 P C -2.836 174.413 177.300 -0.085 0.000 1.282 51 P CA -1.885 61.195 63.100 -0.034 0.000 0.788 51 P CB -0.400 31.299 31.700 -0.002 0.000 1.139 52 P HA 0.100 nan 4.420 nan 0.000 0.268 52 P C 1.038 178.284 177.300 -0.090 0.000 1.205 52 P CA 1.167 64.193 63.100 -0.123 0.000 0.771 52 P CB -0.145 31.472 31.700 -0.138 0.000 0.858 53 G N 1.061 109.788 108.800 -0.122 0.000 2.320 53 G HA2 -0.281 3.681 3.960 0.005 0.000 0.242 53 G HA3 -0.281 3.681 3.960 0.005 0.000 0.242 53 G C 0.701 175.459 174.900 -0.236 0.000 1.033 53 G CA 0.361 45.354 45.100 -0.179 0.000 0.620 53 G HN 0.793 nan 8.290 nan 0.000 0.517 54 S N 1.392 116.989 115.700 -0.172 0.000 2.576 54 S HA 0.341 4.814 4.470 0.005 0.000 0.272 54 S C 1.690 176.159 174.600 -0.219 0.000 1.352 54 S CA 0.780 58.897 58.200 -0.139 0.000 1.021 54 S CB 0.435 63.605 63.200 -0.051 0.000 0.887 54 S HN 0.516 nan 8.310 nan 0.000 0.542 55 D N 2.184 122.494 120.400 -0.150 0.000 2.312 55 D HA -0.073 4.570 4.640 0.005 0.000 0.211 55 D C 0.110 176.367 176.300 -0.071 0.000 0.964 55 D CA 0.434 54.342 54.000 -0.153 0.000 0.877 55 D CB -0.027 40.693 40.800 -0.132 0.000 0.924 55 D HN 0.413 nan 8.370 nan 0.000 0.515 56 R N 1.966 122.459 120.500 -0.012 0.000 2.340 56 R HA 0.222 4.565 4.340 0.005 0.000 0.300 56 R C 0.670 177.044 176.300 0.124 0.000 1.069 56 R CA -0.264 55.861 56.100 0.040 0.000 0.984 56 R CB 0.576 30.907 30.300 0.051 0.000 1.003 56 R HN 0.299 nan 8.270 nan 0.000 0.459 57 N N 1.313 120.065 118.700 0.087 0.000 2.592 57 N HA 0.220 4.963 4.740 0.005 0.000 0.292 57 N C 0.240 175.738 175.510 -0.020 0.000 1.260 57 N CA -0.653 52.401 53.050 0.007 0.000 0.910 57 N CB 1.327 39.760 38.487 -0.090 0.000 1.257 57 N HN 0.422 nan 8.380 nan 0.000 0.569 58 A N -0.702 122.099 122.820 -0.032 0.000 2.121 58 A HA 0.128 4.451 4.320 0.005 0.000 0.218 58 A C 1.571 179.020 177.584 -0.224 0.000 1.154 58 A CA 1.740 53.781 52.037 0.006 0.000 0.679 58 A CB -0.667 18.436 19.000 0.171 0.000 0.795 58 A HN 0.815 nan 8.150 nan 0.000 0.458 59 A N -2.074 120.459 122.820 -0.479 0.000 2.551 59 A HA 0.529 4.851 4.320 0.005 0.000 0.252 59 A C 0.253 177.393 177.584 -0.740 0.000 1.199 59 A CA -0.084 51.393 52.037 -0.933 0.000 0.972 59 A CB 0.274 17.956 19.000 -2.197 0.000 1.153 59 A HN 0.545 nan 8.150 nan 0.000 0.559 60 H N -3.042 115.995 119.070 -0.055 0.000 2.966 60 H HA 0.525 5.084 4.556 0.004 0.000 0.330 60 H C 0.155 175.433 175.328 -0.084 0.000 1.292 60 H CA -0.955 55.080 56.048 -0.022 0.000 1.127 60 H CB 0.452 30.156 29.762 -0.095 0.000 1.863 60 H HN -0.035 nan 8.280 nan 0.000 0.543 61 M N -0.103 119.466 119.600 -0.051 0.000 2.461 61 M HA -0.211 4.272 4.480 0.005 0.000 0.203 61 M C -0.268 176.010 176.300 -0.036 0.000 0.428 61 M CA 0.986 56.214 55.300 -0.119 0.000 0.509 61 M CB -2.689 29.823 32.600 -0.146 0.000 1.851 61 M HN 0.616 nan 8.290 nan 0.000 0.834 62 S N -2.285 113.420 115.700 0.007 0.000 2.653 62 S HA 0.421 4.894 4.470 0.005 0.000 0.264 62 S C 0.709 175.392 174.600 0.138 0.000 1.070 62 S CA 0.090 58.341 58.200 0.085 0.000 0.885 62 S CB 0.449 63.714 63.200 0.108 0.000 1.157 62 S HN 0.267 nan 8.310 nan 0.000 0.479 63 S N 1.128 116.944 115.700 0.193 0.000 2.402 63 S HA 0.020 4.492 4.470 0.005 0.000 0.229 63 S C 1.856 176.714 174.600 0.430 0.000 1.021 63 S CA 1.169 59.524 58.200 0.259 0.000 0.974 63 S CB -0.518 62.769 63.200 0.146 0.000 0.800 63 S HN 0.949 nan 8.310 nan 0.000 0.484 64 A N 1.025 124.063 122.820 0.363 0.000 2.209 64 A HA 0.095 4.418 4.320 0.005 0.000 0.212 64 A C 1.580 179.356 177.584 0.320 0.000 1.158 64 A CA 0.376 52.627 52.037 0.357 0.000 0.742 64 A CB -0.856 18.307 19.000 0.273 0.000 0.790 64 A HN 0.446 nan 8.150 nan 0.000 0.472 65 F N 0.919 120.930 119.950 0.102 0.000 2.045 65 F HA -0.298 4.231 4.527 0.004 0.000 0.297 65 F C 1.771 177.666 175.800 0.159 0.000 1.114 65 F CA 2.295 60.315 58.000 0.033 0.000 1.207 65 F CB -0.507 38.427 39.000 -0.111 0.000 0.964 65 F HN 0.205 nan 8.300 nan 0.000 0.486 66 L N 0.263 121.333 121.223 -0.254 0.000 2.027 66 L HA -0.117 4.225 4.340 0.005 0.000 0.206 66 L C -0.344 176.504 176.870 -0.036 0.000 1.074 66 L CA 1.269 55.817 54.840 -0.487 0.000 0.745 66 L CB -2.212 39.237 42.059 -1.017 0.000 0.898 66 L HN 0.155 nan 8.230 nan 0.000 0.433 67 P HA -0.244 nan 4.420 nan 0.000 0.215 67 P C 1.376 178.872 177.300 0.328 0.000 1.157 67 P CA 1.530 64.834 63.100 0.340 0.000 0.863 67 P CB -0.205 31.619 31.700 0.206 0.000 0.787 68 W N 0.608 121.993 121.300 0.141 0.000 2.321 68 W HA -0.235 4.428 4.660 0.004 0.000 0.306 68 W C 2.317 178.923 176.519 0.145 0.000 1.217 68 W CA 1.882 59.329 57.345 0.170 0.000 1.257 68 W CB -0.847 28.643 29.460 0.049 0.000 1.145 68 W HN 0.084 nan 8.180 nan 0.000 0.509 69 H N -1.220 118.097 119.070 0.411 0.000 2.502 69 H HA 0.001 4.560 4.556 0.005 0.000 0.283 69 H C 2.159 177.653 175.328 0.277 0.000 1.015 69 H CA 1.754 57.980 56.048 0.297 0.000 1.298 69 H CB -0.199 29.517 29.762 -0.078 0.000 1.411 69 H HN 0.142 nan 8.280 nan 0.000 0.556 70 R N 0.645 121.373 120.500 0.379 0.000 2.093 70 R HA -0.113 4.230 4.340 0.005 0.000 0.224 70 R C 1.896 178.314 176.300 0.197 0.000 1.101 70 R CA 1.229 57.541 56.100 0.352 0.000 0.979 70 R CB 0.223 30.808 30.300 0.475 0.000 0.877 70 R HN 0.170 nan 8.270 nan 0.000 0.441 71 E N 0.047 120.291 120.200 0.072 0.000 2.072 71 E HA -0.226 4.127 4.350 0.005 0.000 0.191 71 E C 1.617 178.039 176.600 -0.296 0.000 0.985 71 E CA 1.426 57.705 56.400 -0.202 0.000 0.801 71 E CB -0.558 28.903 29.700 -0.399 0.000 0.750 71 E HN 0.451 nan 8.360 nan 0.000 0.452 72 Y N 0.716 120.821 120.300 -0.325 0.000 2.097 72 Y HA -0.175 4.377 4.550 0.004 0.000 0.282 72 Y C 2.017 178.045 175.900 0.213 0.000 1.152 72 Y CA 2.063 60.117 58.100 -0.078 0.000 1.136 72 Y CB -0.292 38.167 38.460 -0.001 0.000 0.975 72 Y HN 0.058 nan 8.280 nan 0.000 0.498 73 L N -0.716 120.700 121.223 0.322 0.000 2.083 73 L HA -0.216 4.127 4.340 0.005 0.000 0.209 73 L C 2.408 179.363 176.870 0.141 0.000 1.083 73 L CA 1.253 56.258 54.840 0.274 0.000 0.752 73 L CB -0.737 41.483 42.059 0.269 0.000 0.899 73 L HN 0.347 nan 8.230 nan 0.000 0.433 74 L N -0.059 121.196 121.223 0.054 0.000 2.093 74 L HA -0.159 4.184 4.340 0.005 0.000 0.208 74 L C 2.626 179.494 176.870 -0.004 0.000 1.085 74 L CA 1.605 56.442 54.840 -0.006 0.000 0.755 74 L CB -0.406 41.659 42.059 0.011 0.000 0.904 74 L HN 0.037 nan 8.230 nan 0.000 0.435 75 R N -1.730 118.771 120.500 0.002 0.000 2.073 75 R HA -0.120 4.223 4.340 0.005 0.000 0.229 75 R C 2.145 178.543 176.300 0.165 0.000 1.120 75 R CA 1.680 57.831 56.100 0.085 0.000 0.967 75 R CB -0.566 29.783 30.300 0.081 0.000 0.862 75 R HN 0.369 nan 8.270 nan 0.000 0.436 76 F N 1.782 121.650 119.950 -0.137 0.000 2.075 76 F HA -0.215 4.314 4.527 0.004 0.000 0.297 76 F C 2.317 177.957 175.800 -0.267 0.000 1.113 76 F CA 1.896 59.568 58.000 -0.548 0.000 1.218 76 F CB -0.222 38.401 39.000 -0.629 0.000 0.984 76 F HN 0.008 nan 8.300 nan 0.000 0.472 77 E N -0.139 120.051 120.200 -0.016 0.000 2.118 77 E HA -0.263 4.090 4.350 0.005 0.000 0.195 77 E C 2.376 178.906 176.600 -0.117 0.000 0.992 77 E CA 1.398 57.760 56.400 -0.063 0.000 0.804 77 E CB -0.109 29.578 29.700 -0.020 0.000 0.741 77 E HN 0.396 nan 8.360 nan 0.000 0.458 78 R N 0.160 120.611 120.500 -0.082 0.000 2.092 78 R HA -0.091 4.252 4.340 0.005 0.000 0.231 78 R C 1.898 178.143 176.300 -0.091 0.000 1.119 78 R CA 1.367 57.431 56.100 -0.060 0.000 0.970 78 R CB 0.014 30.299 30.300 -0.025 0.000 0.864 78 R HN 0.214 nan 8.270 nan 0.000 0.440 79 D N 0.576 120.892 120.400 -0.141 0.000 2.178 79 D HA -0.103 4.539 4.640 0.005 0.000 0.202 79 D C 1.869 178.016 176.300 -0.256 0.000 0.974 79 D CA 0.889 54.785 54.000 -0.172 0.000 0.841 79 D CB 0.068 40.764 40.800 -0.174 0.000 0.953 79 D HN 0.190 nan 8.370 nan 0.000 0.478 80 L N 0.278 121.289 121.223 -0.354 0.000 2.046 80 L HA -0.200 4.143 4.340 0.005 0.000 0.208 80 L C 2.476 179.258 176.870 -0.146 0.000 1.077 80 L CA 0.963 55.623 54.840 -0.299 0.000 0.747 80 L CB -0.160 41.734 42.059 -0.274 0.000 0.896 80 L HN -0.055 nan 8.230 nan 0.000 0.432 81 Q N -0.189 119.547 119.800 -0.107 0.000 2.119 81 Q HA -0.157 4.186 4.340 0.005 0.000 0.201 81 Q C 2.395 178.365 176.000 -0.050 0.000 0.972 81 Q CA 1.746 57.516 55.803 -0.055 0.000 0.847 81 Q CB -0.107 28.609 28.738 -0.038 0.000 0.903 81 Q HN 0.567 nan 8.270 nan 0.000 0.433 82 S N -0.818 114.846 115.700 -0.060 0.000 2.447 82 S HA -0.076 4.397 4.470 0.005 0.000 0.233 82 S C 1.619 176.191 174.600 -0.046 0.000 1.006 82 S CA 0.784 58.957 58.200 -0.046 0.000 0.957 82 S CB -0.192 62.984 63.200 -0.041 0.000 0.773 82 S HN 0.276 nan 8.310 nan 0.000 0.507 83 I N 1.601 122.135 120.570 -0.061 0.000 2.429 83 I HA 0.202 4.375 4.170 0.005 0.000 0.247 83 I C 0.970 177.064 176.117 -0.038 0.000 1.099 83 I CA 0.772 62.040 61.300 -0.052 0.000 1.422 83 I CB -1.403 36.555 38.000 -0.069 0.000 1.112 83 I HN 0.428 nan 8.210 nan 0.000 0.430 84 N N 2.166 120.843 118.700 -0.037 0.000 2.621 84 N HA 0.222 4.965 4.740 0.005 0.000 0.271 84 N C -2.324 173.179 175.510 -0.011 0.000 1.181 84 N CA -1.037 52.002 53.050 -0.018 0.000 0.805 84 N CB 1.992 40.474 38.487 -0.008 0.000 1.351 84 N HN -0.174 nan 8.380 nan 0.000 0.539 85 P HA 0.005 nan 4.420 nan 0.000 0.252 85 P C -0.206 177.097 177.300 0.004 0.000 1.265 85 P CA 0.684 63.779 63.100 -0.008 0.000 0.775 85 P CB 0.376 32.067 31.700 -0.015 0.000 1.128 86 E N -1.110 119.098 120.200 0.013 0.000 2.511 86 E HA 0.119 4.471 4.350 0.005 0.000 0.209 86 E C 0.601 177.228 176.600 0.045 0.000 0.986 86 E CA -0.157 56.257 56.400 0.024 0.000 0.974 86 E CB 0.404 30.116 29.700 0.019 0.000 1.030 86 E HN 0.105 nan 8.360 nan 0.000 0.490 87 V N 2.376 122.323 119.914 0.055 0.000 2.732 87 V HA 0.328 4.451 4.120 0.005 0.000 0.297 87 V C 0.577 176.733 176.094 0.103 0.000 1.060 87 V CA 0.046 62.408 62.300 0.103 0.000 1.038 87 V CB 1.411 33.305 31.823 0.117 0.000 1.003 87 V HN 0.285 nan 8.190 nan 0.000 0.481 88 T N 1.859 116.494 114.554 0.135 0.000 2.865 88 T HA 0.573 4.926 4.350 0.005 0.000 0.294 88 T C -0.708 174.069 174.700 0.129 0.000 1.119 88 T CA -0.837 61.322 62.100 0.098 0.000 1.007 88 T CB 1.254 70.149 68.868 0.045 0.000 1.225 88 T HN 0.350 nan 8.240 nan 0.000 0.515 89 L N 2.752 124.038 121.223 0.105 0.000 2.433 89 L HA 0.329 4.671 4.340 0.005 0.000 0.275 89 L C -2.088 174.803 176.870 0.035 0.000 1.128 89 L CA -1.811 53.104 54.840 0.125 0.000 0.875 89 L CB 0.809 42.977 42.059 0.183 0.000 1.171 89 L HN 0.550 nan 8.230 nan 0.000 0.463 90 P HA 0.206 nan 4.420 nan 0.000 0.276 90 P C -1.556 175.835 177.300 0.151 0.000 1.261 90 P CA -0.168 62.897 63.100 -0.059 0.000 0.800 90 P CB 0.563 32.113 31.700 -0.250 0.000 1.066 91 Y N -2.437 117.918 120.300 0.091 0.000 2.524 91 Y HA 0.696 5.249 4.550 0.004 0.000 0.344 91 Y C -1.283 174.674 175.900 0.095 0.000 1.012 91 Y CA -1.430 56.729 58.100 0.100 0.000 1.068 91 Y CB 1.047 39.533 38.460 0.043 0.000 1.249 91 Y HN 0.356 nan 8.280 nan 0.000 0.468 92 W N 4.784 126.087 121.300 0.004 0.000 2.288 92 W HA 0.412 5.075 4.660 0.004 0.000 0.325 92 W C -0.681 175.720 176.519 -0.197 0.000 1.019 92 W CA -1.766 55.520 57.345 -0.098 0.000 1.403 92 W CB 1.057 30.533 29.460 0.027 0.000 1.226 92 W HN 0.836 nan 8.180 nan 0.000 0.391 93 E N 6.951 127.029 120.200 -0.202 0.000 1.842 93 E HA -0.031 4.322 4.350 0.005 0.000 0.278 93 E C 1.177 177.381 176.600 -0.661 0.000 1.171 93 E CA -0.221 55.909 56.400 -0.450 0.000 1.127 93 E CB -0.165 29.431 29.700 -0.173 0.000 1.100 93 E HN 0.695 nan 8.360 nan 0.000 0.456 94 W N 4.057 124.832 121.300 -0.875 0.000 2.374 94 W HA -0.170 4.492 4.660 0.004 0.000 0.288 94 W C 1.241 177.436 176.519 -0.540 0.000 1.218 94 W CA 0.679 57.353 57.345 -1.119 0.000 1.245 94 W CB -0.457 28.028 29.460 -1.625 0.000 1.126 94 W HN 0.450 nan 8.180 nan 0.000 0.545 95 E N 1.239 121.403 120.200 -0.060 0.000 2.265 95 E HA -0.156 4.196 4.350 0.005 0.000 0.196 95 E C 1.510 178.078 176.600 -0.053 0.000 0.996 95 E CA 1.666 58.075 56.400 0.014 0.000 0.832 95 E CB -0.974 28.715 29.700 -0.018 0.000 0.756 95 E HN 0.144 nan 8.360 nan 0.000 0.491 96 T N 1.178 115.674 114.554 -0.097 0.000 2.937 96 T HA -0.047 4.306 4.350 0.005 0.000 0.260 96 T C 1.159 175.851 174.700 -0.014 0.000 1.051 96 T CA 0.985 63.054 62.100 -0.051 0.000 1.141 96 T CB -0.088 68.745 68.868 -0.058 0.000 0.879 96 T HN 0.092 nan 8.240 nan 0.000 0.459 97 D N 1.565 121.963 120.400 -0.005 0.000 2.178 97 D HA 0.050 4.693 4.640 0.005 0.000 0.202 97 D C 2.283 178.598 176.300 0.026 0.000 0.974 97 D CA 0.877 54.918 54.000 0.070 0.000 0.841 97 D CB -0.368 40.557 40.800 0.207 0.000 0.953 97 D HN 0.347 nan 8.370 nan 0.000 0.478 98 A N 1.012 123.805 122.820 -0.044 0.000 1.884 98 A HA -0.318 4.004 4.320 0.005 0.000 0.219 98 A C 2.055 179.637 177.584 -0.004 0.000 1.197 98 A CA 1.937 53.935 52.037 -0.064 0.000 0.637 98 A CB -0.884 18.072 19.000 -0.074 0.000 0.827 98 A HN 0.279 nan 8.150 nan 0.000 0.450 99 Q N -0.823 118.981 119.800 0.007 0.000 2.268 99 Q HA -0.146 4.197 4.340 0.005 0.000 0.210 99 Q C 0.427 176.452 176.000 0.042 0.000 0.988 99 Q CA 0.745 56.561 55.803 0.022 0.000 0.883 99 Q CB -0.488 28.262 28.738 0.019 0.000 0.911 99 Q HN 0.708 nan 8.270 nan 0.000 0.430 100 M N 0.899 120.534 119.600 0.057 0.000 2.248 100 M HA -0.099 4.384 4.480 0.005 0.000 0.345 100 M C 1.314 177.667 176.300 0.088 0.000 1.243 100 M CA 0.327 55.676 55.300 0.082 0.000 1.090 100 M CB 0.500 33.169 32.600 0.115 0.000 1.683 100 M HN 0.157 nan 8.290 nan 0.000 0.450 101 Q N 1.477 121.327 119.800 0.084 0.000 2.118 101 Q HA -0.237 4.106 4.340 0.005 0.000 0.211 101 Q C -0.000 176.068 176.000 0.113 0.000 0.998 101 Q CA 1.748 57.603 55.803 0.086 0.000 0.872 101 Q CB 0.218 29.002 28.738 0.077 0.000 0.925 101 Q HN 0.650 nan 8.270 nan 0.000 0.414 102 D N -2.192 118.291 120.400 0.138 0.000 2.330 102 D HA 0.184 4.827 4.640 0.005 0.000 0.249 102 D C -2.324 174.118 176.300 0.235 0.000 1.306 102 D CA -2.018 52.092 54.000 0.182 0.000 0.956 102 D CB 1.446 42.343 40.800 0.161 0.000 1.261 102 D HN -0.138 nan 8.370 nan 0.000 0.544 103 P HA -0.139 nan 4.420 nan 0.000 0.219 103 P C 1.444 179.025 177.300 0.467 0.000 1.146 103 P CA 1.017 64.313 63.100 0.327 0.000 0.808 103 P CB 0.172 32.026 31.700 0.257 0.000 0.779 104 S N -0.521 115.445 115.700 0.443 0.000 2.440 104 S HA -0.227 4.245 4.470 0.005 0.000 0.238 104 S C 1.702 176.583 174.600 0.468 0.000 1.010 104 S CA 1.063 59.518 58.200 0.425 0.000 0.972 104 S CB -1.176 62.285 63.200 0.434 0.000 0.774 104 S HN 0.284 nan 8.310 nan 0.000 0.501 105 Q N 1.334 121.355 119.800 0.368 0.000 2.322 105 Q HA 0.256 4.598 4.340 0.005 0.000 0.203 105 Q C 0.308 176.489 176.000 0.301 0.000 0.923 105 Q CA -0.135 55.847 55.803 0.298 0.000 0.949 105 Q CB 0.157 29.017 28.738 0.202 0.000 1.039 105 Q HN 0.556 nan 8.270 nan 0.000 0.496 106 S N 0.394 116.340 115.700 0.411 0.000 2.531 106 S HA -0.024 4.449 4.470 0.005 0.000 0.279 106 S C 0.869 175.568 174.600 0.165 0.000 1.305 106 S CA -0.327 58.032 58.200 0.265 0.000 1.058 106 S CB 1.086 64.447 63.200 0.268 0.000 0.899 106 S HN 0.193 nan 8.310 nan 0.000 0.493 107 Q N 3.763 123.605 119.800 0.069 0.000 2.561 107 Q HA 0.035 4.378 4.340 0.005 0.000 0.217 107 Q C 1.416 177.387 176.000 -0.048 0.000 0.980 107 Q CA 0.940 56.764 55.803 0.035 0.000 0.927 107 Q CB -0.406 28.337 28.738 0.008 0.000 0.980 107 Q HN 0.875 nan 8.270 nan 0.000 0.525 108 I N -1.334 119.099 120.570 -0.228 0.000 2.493 108 I HA -0.177 3.996 4.170 0.005 0.000 0.254 108 I C 0.474 176.405 176.117 -0.309 0.000 1.160 108 I CA 0.874 61.933 61.300 -0.401 0.000 1.445 108 I CB 0.127 37.534 38.000 -0.989 0.000 1.086 108 I HN 0.318 nan 8.210 nan 0.000 0.433 109 W N 1.493 122.850 121.300 0.095 0.000 3.353 109 W HA 0.166 4.829 4.660 0.004 0.000 0.304 109 W C 1.443 178.053 176.519 0.152 0.000 1.273 109 W CA -0.447 56.986 57.345 0.146 0.000 1.773 109 W CB -0.268 29.331 29.460 0.232 0.000 1.095 109 W HN 0.108 nan 8.180 nan 0.000 0.676 110 S N 0.446 116.317 115.700 0.285 0.000 2.593 110 S HA 0.436 4.909 4.470 0.005 0.000 0.269 110 S C 1.281 176.002 174.600 0.201 0.000 1.334 110 S CA -0.139 58.191 58.200 0.216 0.000 1.015 110 S CB 1.749 65.039 63.200 0.150 0.000 0.912 110 S HN 0.161 nan 8.310 nan 0.000 0.541 111 A N 0.792 123.700 122.820 0.146 0.000 2.216 111 A HA -0.027 4.296 4.320 0.005 0.000 0.214 111 A C 1.531 179.171 177.584 0.093 0.000 1.160 111 A CA 1.234 53.337 52.037 0.109 0.000 0.725 111 A CB -0.835 18.209 19.000 0.073 0.000 0.784 111 A HN 0.945 nan 8.150 nan 0.000 0.472 112 D N -2.999 117.478 120.400 0.128 0.000 2.360 112 D HA 0.138 4.781 4.640 0.005 0.000 0.210 112 D C 0.699 177.153 176.300 0.257 0.000 1.047 112 D CA 0.058 54.137 54.000 0.132 0.000 0.854 112 D CB -0.081 40.782 40.800 0.105 0.000 0.936 112 D HN 0.321 nan 8.370 nan 0.000 0.514 113 F N -0.014 119.975 119.950 0.065 0.000 2.000 113 F HA 0.325 4.855 4.527 0.005 0.000 0.213 113 F C 1.548 177.476 175.800 0.215 0.000 1.269 113 F CA -0.352 57.714 58.000 0.110 0.000 1.273 113 F CB -0.121 38.907 39.000 0.047 0.000 1.915 113 F HN -0.321 nan 8.300 nan 0.000 0.151 114 M N 1.091 120.739 119.600 0.080 0.000 2.419 114 M HA 0.259 4.741 4.480 0.005 0.000 0.264 114 M C 0.745 177.235 176.300 0.318 0.000 1.082 114 M CA 1.138 56.483 55.300 0.076 0.000 1.119 114 M CB -1.667 30.871 32.600 -0.103 0.000 1.398 114 M HN 0.542 nan 8.290 nan 0.000 0.453 115 G N -0.566 108.424 108.800 0.315 0.000 2.699 115 G HA2 0.020 3.983 3.960 0.005 0.000 0.686 115 G HA3 0.020 3.983 3.960 0.005 0.000 0.686 115 G C -0.016 175.134 174.900 0.417 0.000 1.301 115 G CA -0.628 44.649 45.100 0.295 0.000 0.816 115 G HN 0.605 nan 8.290 nan 0.000 0.595 116 G N -0.701 108.247 108.800 0.247 0.000 2.509 116 G HA2 0.560 4.523 3.960 0.005 0.000 0.269 116 G HA3 0.560 4.523 3.960 0.005 0.000 0.269 116 G C 0.446 175.241 174.900 -0.174 0.000 1.416 116 G CA 0.140 45.339 45.100 0.165 0.000 1.052 116 G HN 0.962 nan 8.290 nan 0.000 0.542 117 N N -0.930 117.465 118.700 -0.508 0.000 2.444 117 N HA 0.321 5.064 4.740 0.005 0.000 0.255 117 N C 0.937 176.139 175.510 -0.513 0.000 1.255 117 N CA -0.085 52.313 53.050 -1.086 0.000 0.933 117 N CB 0.458 38.249 38.487 -1.160 0.000 1.143 117 N HN 0.519 nan 8.380 nan 0.000 0.453 118 G N 0.705 109.244 108.800 -0.435 0.000 2.690 118 G HA2 -0.088 3.875 3.960 0.005 0.000 0.239 118 G HA3 -0.088 3.875 3.960 0.005 0.000 0.239 118 G C -0.303 174.475 174.900 -0.203 0.000 1.233 118 G CA -0.256 44.752 45.100 -0.154 0.000 0.847 118 G HN 0.788 nan 8.290 nan 0.000 0.588 119 N N 1.360 119.911 118.700 -0.248 0.000 2.457 119 N HA 0.292 5.034 4.740 0.005 0.000 0.250 119 N C -1.168 173.951 175.510 -0.653 0.000 0.982 119 N CA -2.071 50.777 53.050 -0.337 0.000 0.941 119 N CB 2.065 40.426 38.487 -0.211 0.000 1.120 119 N HN 0.123 nan 8.380 nan 0.000 0.505 120 P HA -0.186 nan 4.420 nan 0.000 0.217 120 P C 1.064 177.952 177.300 -0.687 0.000 1.148 120 P CA 1.266 63.582 63.100 -1.308 0.000 0.828 120 P CB 0.312 31.618 31.700 -0.657 0.000 0.783 121 I N -0.544 119.789 120.570 -0.396 0.000 2.617 121 I HA -0.107 4.066 4.170 0.005 0.000 0.256 121 I C 1.553 177.560 176.117 -0.184 0.000 1.167 121 I CA 1.188 62.352 61.300 -0.227 0.000 1.469 121 I CB -0.350 37.556 38.000 -0.157 0.000 1.098 121 I HN -0.131 nan 8.210 nan 0.000 0.436 122 K N 0.785 121.060 120.400 -0.208 0.000 2.827 122 K HA 0.131 4.454 4.320 0.005 0.000 0.222 122 K C -0.595 175.942 176.600 -0.105 0.000 1.114 122 K CA -0.044 56.167 56.287 -0.126 0.000 1.206 122 K CB 0.094 32.536 32.500 -0.096 0.000 1.035 122 K HN 0.002 nan 8.250 nan 0.000 0.464 123 D N 0.061 120.384 120.400 -0.129 0.000 2.837 123 D HA -0.218 4.425 4.640 0.005 0.000 0.230 123 D C -0.467 175.924 176.300 0.152 0.000 1.152 123 D CA 0.927 54.940 54.000 0.021 0.000 0.736 123 D CB -1.489 39.347 40.800 0.059 0.000 1.084 123 D HN 0.465 nan 8.370 nan 0.000 0.429 124 F N -3.240 116.666 119.950 -0.073 0.000 2.914 124 F HA -0.313 4.216 4.527 0.004 0.000 0.304 124 F C 1.102 176.846 175.800 -0.093 0.000 0.712 124 F CA 0.362 58.297 58.000 -0.108 0.000 1.211 124 F CB -1.607 37.319 39.000 -0.123 0.000 1.515 124 F HN 0.284 nan 8.300 nan 0.000 0.350 125 I N 1.535 122.136 120.570 0.052 0.000 2.752 125 I HA 0.065 4.238 4.170 0.005 0.000 0.289 125 I C 0.734 176.854 176.117 0.005 0.000 1.197 125 I CA 0.123 61.447 61.300 0.040 0.000 1.432 125 I CB 0.620 38.640 38.000 0.034 0.000 1.359 125 I HN 0.008 nan 8.210 nan 0.000 0.571 126 V N 7.252 127.180 119.914 0.022 0.000 2.572 126 V HA 0.159 4.281 4.120 0.005 0.000 0.291 126 V C 0.338 176.447 176.094 0.025 0.000 1.039 126 V CA 0.029 62.331 62.300 0.003 0.000 1.055 126 V CB 1.212 33.051 31.823 0.026 0.000 0.969 126 V HN 0.894 nan 8.190 nan 0.000 0.482 127 D N 2.839 123.240 120.400 0.002 0.000 2.582 127 D HA 0.141 4.784 4.640 0.005 0.000 0.246 127 D C 0.264 176.571 176.300 0.012 0.000 1.334 127 D CA 0.453 54.457 54.000 0.007 0.000 0.805 127 D CB 0.192 40.983 40.800 -0.016 0.000 1.087 127 D HN 0.746 nan 8.370 nan 0.000 0.499 128 T N -2.683 111.886 114.554 0.025 0.000 2.908 128 T HA 0.685 5.038 4.350 0.005 0.000 0.290 128 T C 0.601 175.335 174.700 0.057 0.000 1.034 128 T CA -0.207 61.916 62.100 0.038 0.000 1.010 128 T CB 2.369 71.266 68.868 0.048 0.000 1.068 128 T HN 0.521 nan 8.240 nan 0.000 0.481 129 G N 2.358 111.180 108.800 0.037 0.000 2.728 129 G HA2 -0.060 3.903 3.960 0.005 0.000 0.294 129 G HA3 -0.060 3.903 3.960 0.005 0.000 0.294 129 G C -2.326 172.514 174.900 -0.101 0.000 1.342 129 G CA -0.376 44.730 45.100 0.011 0.000 0.866 129 G HN 0.657 nan 8.290 nan 0.000 0.534 130 P HA 0.095 nan 4.420 nan 0.000 0.220 130 P C 0.987 177.845 177.300 -0.737 0.000 1.148 130 P CA 1.448 64.165 63.100 -0.639 0.000 0.803 130 P CB -0.078 30.946 31.700 -1.128 0.000 0.782 131 F N -1.752 118.138 119.950 -0.100 0.000 2.791 131 F HA 0.465 4.995 4.527 0.004 0.000 0.308 131 F C 1.153 176.950 175.800 -0.005 0.000 1.138 131 F CA -0.994 56.916 58.000 -0.151 0.000 1.294 131 F CB -0.592 38.053 39.000 -0.592 0.000 0.975 131 F HN -0.198 nan 8.300 nan 0.000 0.512 132 A N 0.951 123.842 122.820 0.118 0.000 2.429 132 A HA 0.592 4.915 4.320 0.005 0.000 0.242 132 A C 0.803 178.478 177.584 0.151 0.000 1.088 132 A CA -0.105 51.999 52.037 0.112 0.000 0.784 132 A CB -0.047 18.987 19.000 0.057 0.000 1.038 132 A HN 0.420 nan 8.150 nan 0.000 0.501 133 A N -0.065 122.829 122.820 0.122 0.000 2.580 133 A HA 0.451 4.774 4.320 0.005 0.000 0.244 133 A C 1.689 179.330 177.584 0.096 0.000 1.045 133 A CA 1.121 53.228 52.037 0.117 0.000 0.761 133 A CB -0.978 18.069 19.000 0.077 0.000 0.962 133 A HN 2.767 nan 8.150 nan 0.000 0.512 134 G N 2.313 111.173 108.800 0.101 0.000 2.345 134 G HA2 -0.268 3.695 3.960 0.005 0.000 0.218 134 G HA3 -0.268 3.695 3.960 0.005 0.000 0.218 134 G C 1.124 176.072 174.900 0.080 0.000 1.058 134 G CA 0.507 45.650 45.100 0.071 0.000 0.632 134 G HN 0.771 nan 8.290 nan 0.000 0.508 135 R N -0.960 119.609 120.500 0.116 0.000 2.276 135 R HA 0.201 4.544 4.340 0.005 0.000 0.196 135 R C 0.358 176.811 176.300 0.254 0.000 0.961 135 R CA 0.694 56.870 56.100 0.127 0.000 1.024 135 R CB 0.450 30.794 30.300 0.075 0.000 0.940 135 R HN 0.456 nan 8.270 nan 0.000 0.480 136 W N 1.698 123.025 121.300 0.045 0.000 3.326 136 W HA 0.134 4.798 4.660 0.005 0.000 0.333 136 W C -1.257 175.301 176.519 0.064 0.000 1.108 136 W CA -0.557 56.832 57.345 0.075 0.000 1.245 136 W CB 1.366 30.933 29.460 0.179 0.000 1.331 136 W HN -0.159 nan 8.180 nan 0.000 0.464 137 T N 1.810 116.170 114.554 -0.323 0.000 2.934 137 T HA 0.781 5.134 4.350 0.005 0.000 0.283 137 T C 0.291 174.814 174.700 -0.295 0.000 1.005 137 T CA -0.085 61.882 62.100 -0.223 0.000 1.041 137 T CB 2.135 70.892 68.868 -0.186 0.000 1.042 137 T HN 0.481 nan 8.240 nan 0.000 0.505 138 T N -1.126 113.386 114.554 -0.070 0.000 2.887 138 T HA 0.755 5.108 4.350 0.005 0.000 0.292 138 T C -0.353 174.362 174.700 0.026 0.000 1.087 138 T CA -1.109 61.003 62.100 0.020 0.000 1.009 138 T CB 1.206 70.155 68.868 0.136 0.000 1.203 138 T HN 1.104 nan 8.240 nan 0.000 0.518 139 I N -1.194 119.412 120.570 0.060 0.000 2.828 139 I HA 0.765 4.938 4.170 0.005 0.000 0.302 139 I C -1.019 175.141 176.117 0.071 0.000 1.101 139 I CA -1.251 60.081 61.300 0.055 0.000 1.031 139 I CB 2.221 40.251 38.000 0.051 0.000 1.231 139 I HN 0.778 nan 8.210 nan 0.000 0.427 140 D N 2.167 122.602 120.400 0.058 0.000 2.478 140 D HA 0.087 4.730 4.640 0.005 0.000 0.269 140 D C 0.788 177.123 176.300 0.058 0.000 1.232 140 D CA -0.343 53.691 54.000 0.057 0.000 1.059 140 D CB 0.482 41.308 40.800 0.044 0.000 1.104 140 D HN 0.811 nan 8.370 nan 0.000 0.566 141 E N -1.491 118.740 120.200 0.050 0.000 2.409 141 E HA -0.261 4.091 4.350 0.005 0.000 0.198 141 E C 1.267 177.893 176.600 0.043 0.000 1.024 141 E CA 0.740 57.168 56.400 0.047 0.000 0.861 141 E CB -0.181 29.540 29.700 0.034 0.000 0.788 141 E HN 0.397 nan 8.360 nan 0.000 0.521 142 Q N 0.431 120.255 119.800 0.039 0.000 2.280 142 Q HA 0.165 4.508 4.340 0.005 0.000 0.201 142 Q C 0.961 176.984 176.000 0.038 0.000 0.890 142 Q CA 0.733 56.558 55.803 0.036 0.000 0.947 142 Q CB 0.407 29.162 28.738 0.029 0.000 1.081 142 Q HN 0.405 nan 8.270 nan 0.000 0.502 143 G N 0.722 109.548 108.800 0.044 0.000 2.136 143 G HA2 -0.240 3.723 3.960 0.005 0.000 0.242 143 G HA3 -0.240 3.723 3.960 0.005 0.000 0.242 143 G C -0.379 174.539 174.900 0.031 0.000 0.989 143 G CA 0.166 45.290 45.100 0.040 0.000 0.682 143 G HN 0.355 nan 8.290 nan 0.000 0.522 144 N N 0.672 119.391 118.700 0.031 0.000 2.430 144 N HA 0.523 5.266 4.740 0.005 0.000 0.298 144 N C -2.756 172.769 175.510 0.025 0.000 1.130 144 N CA -1.639 51.426 53.050 0.024 0.000 0.894 144 N CB 1.466 39.966 38.487 0.022 0.000 1.209 144 N HN -0.070 nan 8.380 nan 0.000 0.503 145 P HA -0.056 nan 4.420 nan 0.000 0.263 145 P C -0.082 177.232 177.300 0.024 0.000 1.168 145 P CA 0.613 63.722 63.100 0.015 0.000 0.759 145 P CB 0.642 32.348 31.700 0.009 0.000 0.782 146 S N 1.687 117.404 115.700 0.029 0.000 2.993 146 S HA 0.824 5.297 4.470 0.005 0.000 0.281 146 S C 0.377 175.001 174.600 0.041 0.000 1.033 146 S CA -0.028 58.196 58.200 0.041 0.000 0.950 146 S CB 0.779 64.014 63.200 0.058 0.000 1.349 146 S HN 0.415 nan 8.310 nan 0.000 0.652 147 G N -0.197 108.636 108.800 0.055 0.000 3.194 147 G HA2 0.595 4.558 3.960 0.005 0.000 0.160 147 G HA3 0.595 4.558 3.960 0.005 0.000 0.160 147 G C 0.313 175.262 174.900 0.083 0.000 1.267 147 G CA -0.149 44.986 45.100 0.058 0.000 0.962 147 G HN 0.982 nan 8.290 nan 0.000 0.612 148 G N -1.005 107.849 108.800 0.090 0.000 2.599 148 G HA2 0.443 4.406 3.960 0.005 0.000 0.264 148 G HA3 0.443 4.406 3.960 0.005 0.000 0.264 148 G C -0.229 174.764 174.900 0.155 0.000 1.200 148 G CA -0.642 44.532 45.100 0.124 0.000 0.896 148 G HN 0.498 nan 8.290 nan 0.000 0.536 149 L N 0.286 121.634 121.223 0.207 0.000 2.455 149 L HA 0.284 4.627 4.340 0.005 0.000 0.272 149 L C 0.092 177.038 176.870 0.127 0.000 1.174 149 L CA 0.156 55.116 54.840 0.200 0.000 0.869 149 L CB 0.404 42.597 42.059 0.223 0.000 1.130 149 L HN 0.437 nan 8.230 nan 0.000 0.474 150 K N 5.376 125.841 120.400 0.108 0.000 2.259 150 K HA 0.656 4.979 4.320 0.005 0.000 0.249 150 K C -1.130 175.491 176.600 0.035 0.000 0.942 150 K CA -0.836 55.496 56.287 0.076 0.000 0.816 150 K CB 2.422 34.972 32.500 0.083 0.000 1.155 150 K HN 0.570 nan 8.250 nan 0.000 0.428 151 R N 0.813 121.298 120.500 -0.025 0.000 2.740 151 R HA 0.320 4.662 4.340 0.005 0.000 0.273 151 R C -1.033 175.127 176.300 -0.233 0.000 0.998 151 R CA -0.744 55.268 56.100 -0.147 0.000 0.900 151 R CB 1.993 32.124 30.300 -0.282 0.000 1.223 151 R HN 0.683 nan 8.270 nan 0.000 0.466 152 N N 2.362 120.853 118.700 -0.348 0.000 2.732 152 N HA 0.151 4.894 4.740 0.005 0.000 0.235 152 N C -1.195 174.048 175.510 -0.444 0.000 1.466 152 N CA -0.220 52.566 53.050 -0.441 0.000 0.751 152 N CB 0.440 38.501 38.487 -0.710 0.000 1.317 152 N HN 0.232 nan 8.380 nan 0.000 0.525 153 F N 1.376 120.944 119.950 -0.637 0.000 2.593 153 F HA 0.130 4.660 4.527 0.004 0.000 0.393 153 F C 1.881 177.068 175.800 -1.021 0.000 1.037 153 F CA 0.765 58.051 58.000 -1.191 0.000 1.195 153 F CB -0.363 37.965 39.000 -1.119 0.000 1.034 153 F HN 0.511 nan 8.300 nan 0.000 0.552 154 G N 2.285 110.358 108.800 -1.212 0.000 2.323 154 G HA2 -0.140 3.823 3.960 0.005 0.000 0.292 154 G HA3 -0.140 3.823 3.960 0.005 0.000 0.292 154 G C 0.975 175.715 174.900 -0.266 0.000 1.040 154 G CA 0.428 45.167 45.100 -0.600 0.000 0.942 154 G HN 1.080 nan 8.290 nan 0.000 0.506 155 A N -0.313 122.330 122.820 -0.294 0.000 1.835 155 A HA 0.390 4.713 4.320 0.005 0.000 0.213 155 A C 2.057 179.550 177.584 -0.152 0.000 1.210 155 A CA 2.137 54.038 52.037 -0.228 0.000 0.605 155 A CB -0.856 17.948 19.000 -0.326 0.000 0.860 155 A HN 1.911 nan 8.150 nan 0.000 0.447 156 T N -2.124 112.343 114.554 -0.144 0.000 2.855 156 T HA 0.161 4.513 4.350 0.005 0.000 0.314 156 T C 0.686 175.346 174.700 -0.067 0.000 1.077 156 T CA 0.500 62.539 62.100 -0.101 0.000 1.095 156 T CB 0.919 69.728 68.868 -0.097 0.000 0.987 156 T HN 0.397 nan 8.240 nan 0.000 0.546 157 K N 0.241 120.607 120.400 -0.057 0.000 2.296 157 K HA -0.050 4.272 4.320 0.005 0.000 0.200 157 K C 1.893 178.469 176.600 -0.041 0.000 1.048 157 K CA 0.810 57.073 56.287 -0.040 0.000 0.966 157 K CB -0.023 32.454 32.500 -0.039 0.000 0.754 157 K HN 0.695 nan 8.250 nan 0.000 0.466 158 E N 0.150 120.315 120.200 -0.058 0.000 2.106 158 E HA -0.066 4.287 4.350 0.005 0.000 0.192 158 E C 0.121 176.686 176.600 -0.059 0.000 0.984 158 E CA 1.261 57.617 56.400 -0.073 0.000 0.806 158 E CB 0.233 29.870 29.700 -0.105 0.000 0.750 158 E HN 0.316 nan 8.360 nan 0.000 0.458 159 A N 0.466 123.269 122.820 -0.028 0.000 3.258 159 A HA 0.280 4.603 4.320 0.005 0.000 0.318 159 A C -2.089 175.569 177.584 0.123 0.000 0.990 159 A CA -1.011 51.043 52.037 0.028 0.000 0.885 159 A CB 0.390 19.410 19.000 0.032 0.000 1.090 159 A HN -0.036 nan 8.150 nan 0.000 0.479 160 P HA 0.005 nan 4.420 nan 0.000 0.233 160 P C 0.599 178.058 177.300 0.266 0.000 1.167 160 P CA 1.204 64.382 63.100 0.128 0.000 0.770 160 P CB 0.377 32.116 31.700 0.066 0.000 0.837 161 T N -0.995 113.704 114.554 0.242 0.000 2.883 161 T HA 0.502 4.855 4.350 0.005 0.000 0.301 161 T C -1.086 173.559 174.700 -0.090 0.000 1.158 161 T CA -0.810 61.369 62.100 0.131 0.000 1.007 161 T CB 0.861 69.756 68.868 0.045 0.000 1.186 161 T HN -0.234 nan 8.240 nan 0.000 0.499 162 L N 4.582 125.587 121.223 -0.363 0.000 2.350 162 L HA 0.448 4.791 4.340 0.005 0.000 0.275 162 L C -1.768 174.922 176.870 -0.300 0.000 1.099 162 L CA -2.130 52.371 54.840 -0.565 0.000 0.808 162 L CB 1.204 42.799 42.059 -0.773 0.000 1.149 162 L HN 0.556 nan 8.230 nan 0.000 0.442 163 P HA 0.024 nan 4.420 nan 0.000 0.268 163 P C -0.398 176.896 177.300 -0.010 0.000 1.208 163 P CA -0.222 62.783 63.100 -0.159 0.000 0.777 163 P CB 0.373 31.931 31.700 -0.238 0.000 0.875 164 T N -1.220 113.342 114.554 0.014 0.000 2.910 164 T HA 0.363 4.715 4.350 0.005 0.000 0.279 164 T C 1.315 176.047 174.700 0.054 0.000 0.989 164 T CA -0.636 61.480 62.100 0.027 0.000 0.968 164 T CB 1.175 70.047 68.868 0.007 0.000 1.135 164 T HN 0.271 nan 8.240 nan 0.000 0.562 165 R N 0.287 120.803 120.500 0.026 0.000 2.082 165 R HA -0.146 4.197 4.340 0.005 0.000 0.234 165 R C 1.811 178.132 176.300 0.034 0.000 1.136 165 R CA 2.256 58.367 56.100 0.019 0.000 0.935 165 R CB -0.949 29.355 30.300 0.007 0.000 0.842 165 R HN 0.733 nan 8.270 nan 0.000 0.430 166 D N 0.410 120.828 120.400 0.030 0.000 2.203 166 D HA -0.184 4.459 4.640 0.005 0.000 0.199 166 D C 1.385 177.712 176.300 0.046 0.000 0.997 166 D CA 1.479 55.501 54.000 0.035 0.000 0.863 166 D CB -0.347 40.468 40.800 0.025 0.000 0.928 166 D HN 0.350 nan 8.370 nan 0.000 0.458 167 D N -0.273 120.156 120.400 0.047 0.000 2.084 167 D HA -0.099 4.544 4.640 0.005 0.000 0.194 167 D C 2.380 178.731 176.300 0.086 0.000 0.990 167 D CA 0.538 54.571 54.000 0.054 0.000 0.826 167 D CB -0.410 40.417 40.800 0.045 0.000 0.971 167 D HN 0.088 nan 8.370 nan 0.000 0.453 168 V N 1.226 121.205 119.914 0.108 0.000 2.233 168 V HA -0.256 3.867 4.120 0.005 0.000 0.247 168 V C 2.653 178.821 176.094 0.124 0.000 1.050 168 V CA 1.288 63.660 62.300 0.119 0.000 1.010 168 V CB -0.588 31.274 31.823 0.065 0.000 0.637 168 V HN 0.103 nan 8.190 nan 0.000 0.444 169 L N 0.563 121.840 121.223 0.090 0.000 2.051 169 L HA -0.220 4.122 4.340 0.005 0.000 0.214 169 L C 2.237 179.179 176.870 0.120 0.000 1.076 169 L CA 1.989 56.885 54.840 0.093 0.000 0.758 169 L CB -1.168 40.927 42.059 0.061 0.000 0.890 169 L HN 0.377 nan 8.230 nan 0.000 0.433 170 N N -0.958 117.806 118.700 0.106 0.000 2.270 170 N HA -0.032 4.710 4.740 0.005 0.000 0.181 170 N C 1.808 177.408 175.510 0.150 0.000 1.016 170 N CA 1.222 54.337 53.050 0.108 0.000 0.870 170 N CB -0.181 38.349 38.487 0.071 0.000 0.979 170 N HN 0.365 nan 8.380 nan 0.000 0.431 171 A N 0.752 123.673 122.820 0.169 0.000 2.015 171 A HA 0.011 4.333 4.320 0.005 0.000 0.219 171 A C 2.200 180.054 177.584 0.450 0.000 1.163 171 A CA 0.653 52.833 52.037 0.237 0.000 0.646 171 A CB -0.495 18.593 19.000 0.147 0.000 0.806 171 A HN 0.214 nan 8.150 nan 0.000 0.448 172 L N -0.808 120.653 121.223 0.396 0.000 2.291 172 L HA -0.119 4.223 4.340 0.005 0.000 0.214 172 L C 2.208 179.344 176.870 0.442 0.000 1.120 172 L CA 1.018 56.133 54.840 0.459 0.000 0.799 172 L CB -0.330 41.917 42.059 0.313 0.000 0.925 172 L HN 0.355 nan 8.230 nan 0.000 0.446 173 K N 0.296 120.884 120.400 0.313 0.000 2.283 173 K HA -0.021 4.302 4.320 0.005 0.000 0.202 173 K C 0.641 177.431 176.600 0.316 0.000 1.048 173 K CA 0.384 56.831 56.287 0.266 0.000 0.948 173 K CB -0.032 32.569 32.500 0.169 0.000 0.742 173 K HN 0.171 nan 8.250 nan 0.000 0.458 174 I N 2.630 123.405 120.570 0.342 0.000 2.742 174 I HA -0.113 4.060 4.170 0.005 0.000 0.287 174 I C 1.320 177.632 176.117 0.324 0.000 1.186 174 I CA 0.893 62.379 61.300 0.310 0.000 1.417 174 I CB 0.434 38.630 38.000 0.327 0.000 1.377 174 I HN 0.119 nan 8.210 nan 0.000 0.556 175 T N 4.778 119.499 114.554 0.278 0.000 2.852 175 T HA -0.043 4.309 4.350 0.005 0.000 0.256 175 T C 0.990 175.875 174.700 0.309 0.000 1.038 175 T CA 0.603 62.880 62.100 0.295 0.000 1.141 175 T CB 0.066 69.072 68.868 0.229 0.000 0.869 175 T HN 0.497 nan 8.240 nan 0.000 0.439 176 Q N 0.380 120.352 119.800 0.286 0.000 2.299 176 Q HA 0.214 4.556 4.340 0.005 0.000 0.246 176 Q C 0.499 176.739 176.000 0.400 0.000 0.935 176 Q CA -0.204 55.790 55.803 0.318 0.000 0.887 176 Q CB 0.747 29.605 28.738 0.200 0.000 1.223 176 Q HN 0.430 nan 8.270 nan 0.000 0.439 177 Y N 1.546 122.070 120.300 0.372 0.000 2.114 177 Y HA -0.192 4.361 4.550 0.005 0.000 0.284 177 Y C 0.353 176.285 175.900 0.054 0.000 1.143 177 Y CA 1.936 60.148 58.100 0.188 0.000 1.135 177 Y CB 0.595 39.208 38.460 0.255 0.000 0.980 177 Y HN 0.647 nan 8.280 nan 0.000 0.499 178 D N -2.025 118.452 120.400 0.129 0.000 2.665 178 D HA 0.307 4.950 4.640 0.005 0.000 0.287 178 D C -1.574 174.904 176.300 0.295 0.000 1.266 178 D CA 0.219 54.281 54.000 0.103 0.000 0.830 178 D CB 1.660 42.540 40.800 0.133 0.000 1.356 178 D HN 0.123 nan 8.370 nan 0.000 0.437 179 T N -1.610 112.981 114.554 0.062 0.000 2.916 179 T HA 0.684 5.037 4.350 0.005 0.000 0.305 179 T C -2.916 171.039 174.700 -1.241 0.000 1.119 179 T CA -1.646 60.217 62.100 -0.395 0.000 1.008 179 T CB 2.070 70.804 68.868 -0.223 0.000 1.129 179 T HN 0.146 nan 8.240 nan 0.000 0.480 180 P HA 0.213 nan 4.420 nan 0.000 0.266 180 P C -2.129 174.702 177.300 -0.782 0.000 1.195 180 P CA -1.092 61.001 63.100 -1.679 0.000 0.768 180 P CB -0.088 31.077 31.700 -0.893 0.000 0.838 181 P HA 0.107 nan 4.420 nan 0.000 0.249 181 P C -0.873 176.182 177.300 -0.409 0.000 1.583 181 P CA -0.441 62.309 63.100 -0.582 0.000 0.988 181 P CB -0.608 30.964 31.700 -0.215 0.000 1.530 182 W N 0.693 121.980 121.300 -0.022 0.000 5.432 182 W HA -0.203 4.460 4.660 0.005 0.000 0.413 182 W C -0.196 176.303 176.519 -0.033 0.000 1.618 182 W CA 0.374 57.705 57.345 -0.024 0.000 0.942 182 W CB -2.636 26.829 29.460 0.007 0.000 2.830 182 W HN 0.279 nan 8.180 nan 0.000 1.362 183 D N -2.396 118.038 120.400 0.056 0.000 3.103 183 D HA 0.264 4.907 4.640 0.005 0.000 0.337 183 D C 0.610 176.877 176.300 -0.055 0.000 1.356 183 D CA -0.584 53.418 54.000 0.003 0.000 0.951 183 D CB -0.335 40.457 40.800 -0.013 0.000 1.438 183 D HN -0.050 nan 8.370 nan 0.000 0.562 184 M N -0.295 119.257 119.600 -0.078 0.000 2.446 184 M HA -0.048 4.434 4.480 0.005 0.000 0.263 184 M C 1.272 177.533 176.300 -0.064 0.000 1.066 184 M CA 1.976 57.224 55.300 -0.087 0.000 1.087 184 M CB -0.132 32.403 32.600 -0.108 0.000 1.406 184 M HN 0.655 nan 8.290 nan 0.000 0.459 185 T N -3.651 110.859 114.554 -0.073 0.000 3.069 185 T HA 0.186 4.538 4.350 0.005 0.000 0.252 185 T C 0.596 175.239 174.700 -0.095 0.000 1.053 185 T CA -0.304 61.752 62.100 -0.074 0.000 0.964 185 T CB -0.100 68.724 68.868 -0.074 0.000 1.005 185 T HN 0.067 nan 8.240 nan 0.000 0.532 186 S N 2.600 118.234 115.700 -0.110 0.000 2.544 186 S HA 0.111 4.583 4.470 0.005 0.000 0.290 186 S C -0.055 174.478 174.600 -0.111 0.000 1.276 186 S CA -0.162 57.956 58.200 -0.138 0.000 1.075 186 S CB 0.425 63.546 63.200 -0.132 0.000 0.849 186 S HN 0.531 nan 8.310 nan 0.000 0.494 187 Q N 1.784 121.519 119.800 -0.108 0.000 2.266 187 Q HA 0.287 4.629 4.340 0.005 0.000 0.261 187 Q C -0.058 175.907 176.000 -0.058 0.000 0.985 187 Q CA -0.406 55.352 55.803 -0.075 0.000 0.873 187 Q CB 0.773 29.472 28.738 -0.065 0.000 1.306 187 Q HN 0.843 nan 8.270 nan 0.000 0.447 188 N N 0.235 118.914 118.700 -0.035 0.000 2.747 188 N HA -0.191 4.552 4.740 0.005 0.000 0.249 188 N C -1.072 174.440 175.510 0.003 0.000 1.107 188 N CA 0.670 53.719 53.050 -0.002 0.000 0.707 188 N CB -0.585 37.909 38.487 0.012 0.000 1.054 188 N HN 0.286 nan 8.380 nan 0.000 0.555 189 S N -0.522 115.150 115.700 -0.046 0.000 2.433 189 S HA 0.381 4.854 4.470 0.005 0.000 0.310 189 S C 0.753 175.261 174.600 -0.153 0.000 1.097 189 S CA -0.828 57.319 58.200 -0.088 0.000 1.103 189 S CB 0.637 63.756 63.200 -0.135 0.000 0.992 189 S HN 0.300 nan 8.310 nan 0.000 0.469 190 F N 6.323 126.071 119.950 -0.337 0.000 2.069 190 F HA -0.068 4.462 4.527 0.004 0.000 0.298 190 F C 2.469 177.917 175.800 -0.587 0.000 1.113 190 F CA 1.936 59.617 58.000 -0.530 0.000 1.214 190 F CB -0.230 38.160 39.000 -1.017 0.000 0.978 190 F HN 0.658 nan 8.300 nan 0.000 0.474 191 R N 0.937 120.951 120.500 -0.809 0.000 2.097 191 R HA -0.262 4.081 4.340 0.005 0.000 0.236 191 R C 2.057 178.060 176.300 -0.495 0.000 1.135 191 R CA 2.165 57.793 56.100 -0.787 0.000 0.934 191 R CB -1.488 28.289 30.300 -0.871 0.000 0.846 191 R HN 0.337 nan 8.270 nan 0.000 0.431 192 N N 0.424 118.908 118.700 -0.360 0.000 2.120 192 N HA -0.143 4.600 4.740 0.005 0.000 0.188 192 N C 1.786 177.148 175.510 -0.248 0.000 1.024 192 N CA 1.249 54.152 53.050 -0.246 0.000 0.852 192 N CB -0.140 38.248 38.487 -0.166 0.000 1.003 192 N HN 0.258 nan 8.380 nan 0.000 0.424 193 Q N 0.524 120.151 119.800 -0.290 0.000 2.002 193 Q HA -0.144 4.199 4.340 0.005 0.000 0.204 193 Q C 2.216 178.041 176.000 -0.292 0.000 0.988 193 Q CA 0.930 56.581 55.803 -0.254 0.000 0.843 193 Q CB -0.878 27.725 28.738 -0.224 0.000 0.908 193 Q HN 0.437 nan 8.270 nan 0.000 0.420 194 L N 0.769 121.688 121.223 -0.507 0.000 2.042 194 L HA -0.241 4.102 4.340 0.005 0.000 0.210 194 L C 2.484 179.261 176.870 -0.156 0.000 1.076 194 L CA 1.577 56.176 54.840 -0.402 0.000 0.749 194 L CB -0.288 41.333 42.059 -0.729 0.000 0.893 194 L HN 0.381 nan 8.230 nan 0.000 0.432 195 E N -0.427 119.637 120.200 -0.228 0.000 2.058 195 E HA -0.218 4.135 4.350 0.005 0.000 0.194 195 E C 1.318 177.897 176.600 -0.036 0.000 0.997 195 E CA 1.341 57.568 56.400 -0.289 0.000 0.801 195 E CB -0.056 29.271 29.700 -0.622 0.000 0.746 195 E HN 0.616 nan 8.360 nan 0.000 0.450 196 G N -1.299 107.455 108.800 -0.077 0.000 2.144 196 G HA2 -0.265 3.697 3.960 0.005 0.000 0.218 196 G HA3 -0.265 3.697 3.960 0.005 0.000 0.218 196 G C 0.447 175.309 174.900 -0.062 0.000 0.988 196 G CA 0.255 45.315 45.100 -0.067 0.000 0.659 196 G HN 0.354 nan 8.290 nan 0.000 0.522 197 F N 0.282 120.141 119.950 -0.151 0.000 2.179 197 F HA 0.449 4.979 4.527 0.005 0.000 0.292 197 F C 1.814 177.547 175.800 -0.112 0.000 1.089 197 F CA 0.808 58.729 58.000 -0.132 0.000 1.295 197 F CB 0.111 39.030 39.000 -0.135 0.000 1.041 197 F HN 0.270 nan 8.300 nan 0.000 0.487 198 I N 1.374 121.989 120.570 0.075 0.000 2.692 198 I HA -0.106 4.067 4.170 0.005 0.000 0.284 198 I C 0.208 176.299 176.117 -0.044 0.000 1.159 198 I CA 0.053 61.355 61.300 0.004 0.000 1.423 198 I CB 0.218 38.203 38.000 -0.024 0.000 1.380 198 I HN 0.336 nan 8.210 nan 0.000 0.580 199 N N 4.353 123.024 118.700 -0.048 0.000 2.710 199 N HA -0.168 4.575 4.740 0.005 0.000 0.249 199 N C -0.138 175.320 175.510 -0.087 0.000 1.059 199 N CA 0.918 53.932 53.050 -0.060 0.000 0.720 199 N CB -1.285 37.171 38.487 -0.053 0.000 0.983 199 N HN 0.822 nan 8.380 nan 0.000 0.544 200 G N 0.119 108.848 108.800 -0.120 0.000 2.601 200 G HA2 0.656 4.618 3.960 0.005 0.000 0.317 200 G HA3 0.656 4.618 3.960 0.005 0.000 0.317 200 G C -2.292 172.484 174.900 -0.207 0.000 1.246 200 G CA -0.775 44.212 45.100 -0.187 0.000 1.012 200 G HN 0.008 nan 8.290 nan 0.000 0.494 201 P HA 0.243 nan 4.420 nan 0.000 0.276 201 P C -0.966 176.222 177.300 -0.187 0.000 1.235 201 P CA 0.011 62.953 63.100 -0.263 0.000 0.772 201 P CB 1.181 32.732 31.700 -0.249 0.000 0.871 202 Q N 1.881 121.572 119.800 -0.182 0.000 2.462 202 Q HA 0.531 4.874 4.340 0.005 0.000 0.285 202 Q C 0.206 176.105 176.000 -0.169 0.000 1.035 202 Q CA -1.085 54.626 55.803 -0.154 0.000 0.799 202 Q CB 1.520 30.191 28.738 -0.110 0.000 1.452 202 Q HN 0.151 nan 8.270 nan 0.000 0.404 203 L N -0.878 120.226 121.223 -0.198 0.000 5.352 203 L HA -0.497 3.845 4.340 0.005 0.000 0.053 203 L C 2.005 178.700 176.870 -0.292 0.000 2.872 203 L CA 2.018 56.719 54.840 -0.231 0.000 1.575 203 L CB -1.652 40.392 42.059 -0.024 0.000 2.871 203 L HN 1.069 nan 8.230 nan 0.000 0.934 204 H N 0.088 119.085 119.070 -0.121 0.000 2.265 204 H HA -0.217 4.342 4.556 0.004 0.000 0.295 204 H C 1.984 177.352 175.328 0.067 0.000 1.084 204 H CA 2.597 58.689 56.048 0.073 0.000 1.261 204 H CB -0.008 29.850 29.762 0.160 0.000 1.360 204 H HN 0.552 nan 8.280 nan 0.000 0.487 205 N N 0.813 119.334 118.700 -0.299 0.000 2.036 205 N HA -0.214 4.529 4.740 0.005 0.000 0.195 205 N C 2.324 177.678 175.510 -0.259 0.000 1.037 205 N CA 1.983 54.829 53.050 -0.340 0.000 0.855 205 N CB -0.562 37.769 38.487 -0.260 0.000 1.033 205 N HN 0.411 nan 8.380 nan 0.000 0.423 206 R N -0.067 120.280 120.500 -0.255 0.000 2.103 206 R HA -0.096 4.247 4.340 0.005 0.000 0.242 206 R C 1.869 178.039 176.300 -0.217 0.000 1.142 206 R CA 1.607 57.573 56.100 -0.224 0.000 0.960 206 R CB -0.419 29.740 30.300 -0.234 0.000 0.858 206 R HN 0.119 nan 8.270 nan 0.000 0.439 207 V N 0.763 120.429 119.914 -0.414 0.000 2.295 207 V HA -0.283 3.840 4.120 0.005 0.000 0.246 207 V C 2.346 178.307 176.094 -0.223 0.000 1.049 207 V CA 2.117 64.113 62.300 -0.506 0.000 1.024 207 V CB -0.849 30.364 31.823 -1.016 0.000 0.648 207 V HN 0.485 nan 8.190 nan 0.000 0.447 208 H N 0.230 119.111 119.070 -0.316 0.000 2.319 208 H HA -0.108 4.450 4.556 0.005 0.000 0.299 208 H C 2.650 177.960 175.328 -0.031 0.000 1.092 208 H CA 1.761 57.724 56.048 -0.142 0.000 1.302 208 H CB -0.021 29.638 29.762 -0.173 0.000 1.373 208 H HN 0.295 nan 8.280 nan 0.000 0.497 209 R N -0.127 120.406 120.500 0.054 0.000 2.092 209 R HA -0.159 4.184 4.340 0.005 0.000 0.231 209 R C 2.266 178.597 176.300 0.052 0.000 1.119 209 R CA 0.821 56.931 56.100 0.015 0.000 0.970 209 R CB -0.939 29.329 30.300 -0.054 0.000 0.864 209 R HN 0.431 nan 8.270 nan 0.000 0.440 210 W N 1.452 122.702 121.300 -0.083 0.000 2.333 210 W HA -0.233 4.430 4.660 0.004 0.000 0.316 210 W C 2.003 178.550 176.519 0.046 0.000 1.215 210 W CA 1.556 58.877 57.345 -0.041 0.000 1.278 210 W CB -0.409 29.006 29.460 -0.075 0.000 1.154 210 W HN -0.224 nan 8.180 nan 0.000 0.486 211 V N 1.326 121.422 119.914 0.303 0.000 2.287 211 V HA -0.070 4.053 4.120 0.005 0.000 0.248 211 V C 1.745 177.845 176.094 0.009 0.000 1.053 211 V CA 1.913 64.329 62.300 0.194 0.000 1.027 211 V CB -1.896 30.153 31.823 0.376 0.000 0.646 211 V HN 0.643 nan 8.190 nan 0.000 0.447 212 G N -1.300 107.508 108.800 0.014 0.000 2.698 212 G HA2 0.271 4.234 3.960 0.005 0.000 0.233 212 G HA3 0.271 4.234 3.960 0.005 0.000 0.233 212 G C 0.596 175.493 174.900 -0.005 0.000 1.352 212 G CA -0.217 44.853 45.100 -0.049 0.000 0.879 212 G HN 1.806 nan 8.290 nan 0.000 0.567 213 G N -1.767 107.006 108.800 -0.045 0.000 2.566 213 G HA2 -0.110 3.853 3.960 0.005 0.000 0.280 213 G HA3 -0.110 3.853 3.960 0.005 0.000 0.280 213 G C 0.925 175.864 174.900 0.065 0.000 1.225 213 G CA 1.438 46.542 45.100 0.008 0.000 0.966 213 G HN 1.695 nan 8.290 nan 0.000 0.560 214 Q N -0.797 119.068 119.800 0.108 0.000 2.119 214 Q HA 0.195 4.537 4.340 0.005 0.000 0.201 214 Q C 2.992 179.099 176.000 0.178 0.000 0.972 214 Q CA 1.905 57.790 55.803 0.136 0.000 0.847 214 Q CB -0.136 28.700 28.738 0.163 0.000 0.903 214 Q HN 0.529 nan 8.270 nan 0.000 0.433 215 M N -0.646 119.084 119.600 0.216 0.000 2.267 215 M HA -0.086 4.397 4.480 0.005 0.000 0.263 215 M C 1.927 178.417 176.300 0.316 0.000 1.063 215 M CA 1.484 56.971 55.300 0.311 0.000 1.090 215 M CB -0.907 31.851 32.600 0.264 0.000 1.392 215 M HN 0.398 nan 8.290 nan 0.000 0.422 216 G N -0.356 108.547 108.800 0.172 0.000 2.471 216 G HA2 0.057 4.020 3.960 0.005 0.000 0.219 216 G HA3 0.057 4.020 3.960 0.005 0.000 0.219 216 G C 0.612 175.563 174.900 0.084 0.000 1.125 216 G CA 0.538 45.702 45.100 0.107 0.000 0.775 216 G HN 0.394 nan 8.290 nan 0.000 0.548 217 V N -0.566 119.406 119.914 0.097 0.000 2.540 217 V HA 0.487 4.610 4.120 0.005 0.000 0.302 217 V C 1.242 177.375 176.094 0.066 0.000 1.035 217 V CA -0.666 61.668 62.300 0.056 0.000 0.873 217 V CB 1.860 33.705 31.823 0.036 0.000 0.992 217 V HN -0.051 nan 8.190 nan 0.000 0.428 218 V N 6.115 126.027 119.914 -0.002 0.000 2.231 218 V HA -0.054 4.069 4.120 0.005 0.000 0.248 218 V C -0.395 175.746 176.094 0.079 0.000 1.054 218 V CA 2.945 65.237 62.300 -0.013 0.000 1.015 218 V CB -1.365 30.338 31.823 -0.201 0.000 0.638 218 V HN 0.946 nan 8.190 nan 0.000 0.444 219 P HA -0.053 nan 4.420 nan 0.000 0.239 219 P C 1.045 178.405 177.300 0.100 0.000 1.184 219 P CA 1.696 64.822 63.100 0.043 0.000 0.760 219 P CB -0.260 31.434 31.700 -0.009 0.000 0.884 220 T N -5.782 108.829 114.554 0.096 0.000 3.040 220 T HA 0.474 4.827 4.350 0.005 0.000 0.266 220 T C 1.660 176.422 174.700 0.103 0.000 1.005 220 T CA 0.368 62.529 62.100 0.102 0.000 0.906 220 T CB -0.229 68.697 68.868 0.097 0.000 1.082 220 T HN -0.077 nan 8.240 nan 0.000 0.531 221 A N 2.875 125.743 122.820 0.081 0.000 1.930 221 A HA 0.199 4.522 4.320 0.005 0.000 0.217 221 A C -0.192 177.306 177.584 -0.144 0.000 1.175 221 A CA 0.844 52.950 52.037 0.116 0.000 0.627 221 A CB -1.478 17.761 19.000 0.398 0.000 0.815 221 A HN 0.454 nan 8.150 nan 0.000 0.443 222 P HA -0.066 nan 4.420 nan 0.000 0.236 222 P C 0.787 178.228 177.300 0.234 0.000 1.172 222 P CA 0.559 63.334 63.100 -0.541 0.000 0.759 222 P CB -0.204 31.147 31.700 -0.582 0.000 0.843 223 N N -0.512 118.353 118.700 0.274 0.000 2.364 223 N HA -0.106 4.636 4.740 0.005 0.000 0.183 223 N C 0.436 176.278 175.510 0.552 0.000 1.022 223 N CA 1.127 54.457 53.050 0.467 0.000 0.883 223 N CB -0.265 38.421 38.487 0.331 0.000 0.965 223 N HN 0.215 nan 8.380 nan 0.000 0.438 224 D N -0.053 120.573 120.400 0.376 0.000 2.280 224 D HA 0.187 4.830 4.640 0.005 0.000 0.236 224 D C -1.755 174.698 176.300 0.256 0.000 1.082 224 D CA -2.279 51.853 54.000 0.221 0.000 0.834 224 D CB 2.002 42.939 40.800 0.229 0.000 1.100 224 D HN -0.108 nan 8.370 nan 0.000 0.486 225 P HA -0.148 nan 4.420 nan 0.000 0.216 225 P C 1.453 178.905 177.300 0.254 0.000 1.150 225 P CA 0.695 63.789 63.100 -0.009 0.000 0.843 225 P CB 0.322 31.455 31.700 -0.945 0.000 0.787 226 V N -1.146 118.839 119.914 0.120 0.000 2.828 226 V HA -0.250 3.873 4.120 0.005 0.000 0.260 226 V C 2.058 178.384 176.094 0.388 0.000 1.101 226 V CA 1.374 63.796 62.300 0.204 0.000 1.123 226 V CB -1.688 30.221 31.823 0.142 0.000 0.704 226 V HN 0.062 nan 8.190 nan 0.000 0.493 227 F N 0.968 121.080 119.950 0.270 0.000 2.115 227 F HA -0.269 4.260 4.527 0.005 0.000 0.300 227 F C 1.997 177.945 175.800 0.246 0.000 1.092 227 F CA 2.017 60.158 58.000 0.236 0.000 1.245 227 F CB -0.280 38.740 39.000 0.034 0.000 0.995 227 F HN 0.167 nan 8.300 nan 0.000 0.481 228 F N -0.494 119.678 119.950 0.369 0.000 2.163 228 F HA -0.155 4.375 4.527 0.004 0.000 0.297 228 F C 2.000 177.956 175.800 0.259 0.000 1.094 228 F CA 0.577 58.717 58.000 0.232 0.000 1.290 228 F CB -0.937 38.122 39.000 0.098 0.000 1.017 228 F HN -0.086 nan 8.300 nan 0.000 0.483 229 L N -0.339 121.154 121.223 0.450 0.000 2.131 229 L HA -0.225 4.117 4.340 0.005 0.000 0.210 229 L C 2.484 179.622 176.870 0.446 0.000 1.092 229 L CA 1.731 56.800 54.840 0.383 0.000 0.759 229 L CB -1.473 40.764 42.059 0.296 0.000 0.903 229 L HN 0.337 nan 8.230 nan 0.000 0.435 230 H N -1.755 117.544 119.070 0.382 0.000 2.384 230 H HA -0.074 4.485 4.556 0.004 0.000 0.300 230 H C 1.875 177.319 175.328 0.192 0.000 1.057 230 H CA 1.150 57.447 56.048 0.414 0.000 1.370 230 H CB 0.082 30.061 29.762 0.361 0.000 1.417 230 H HN 0.394 nan 8.280 nan 0.000 0.527 231 H N 0.331 119.300 119.070 -0.169 0.000 2.495 231 H HA 0.033 4.592 4.556 0.005 0.000 0.287 231 H C 2.175 177.481 175.328 -0.037 0.000 1.033 231 H CA 0.883 56.787 56.048 -0.240 0.000 1.307 231 H CB 0.154 29.776 29.762 -0.234 0.000 1.401 231 H HN 0.528 nan 8.280 nan 0.000 0.555 232 A N 1.327 124.256 122.820 0.181 0.000 1.873 232 A HA -0.201 4.121 4.320 0.005 0.000 0.215 232 A C 2.331 179.931 177.584 0.026 0.000 1.186 232 A CA 1.632 53.814 52.037 0.242 0.000 0.616 232 A CB -0.507 18.716 19.000 0.371 0.000 0.823 232 A HN 0.332 nan 8.150 nan 0.000 0.442 233 N N -0.063 118.615 118.700 -0.036 0.000 2.149 233 N HA -0.137 4.605 4.740 0.005 0.000 0.188 233 N C 1.448 176.752 175.510 -0.343 0.000 1.019 233 N CA 1.640 54.501 53.050 -0.315 0.000 0.857 233 N CB -0.297 37.888 38.487 -0.503 0.000 0.997 233 N HN 0.189 nan 8.380 nan 0.000 0.426 234 V N 0.019 119.802 119.914 -0.218 0.000 2.358 234 V HA -0.174 3.949 4.120 0.005 0.000 0.246 234 V C 1.876 177.980 176.094 0.016 0.000 1.047 234 V CA 1.970 64.206 62.300 -0.107 0.000 1.035 234 V CB -0.655 31.042 31.823 -0.209 0.000 0.658 234 V HN 0.354 nan 8.190 nan 0.000 0.452 235 D N -0.021 120.411 120.400 0.053 0.000 2.117 235 D HA -0.218 4.424 4.640 0.005 0.000 0.197 235 D C 2.347 178.593 176.300 -0.089 0.000 0.987 235 D CA 1.482 55.590 54.000 0.181 0.000 0.829 235 D CB -0.155 40.840 40.800 0.326 0.000 0.961 235 D HN 0.275 nan 8.370 nan 0.000 0.460 236 R N 0.144 120.295 120.500 -0.582 0.000 2.083 236 R HA -0.142 4.201 4.340 0.005 0.000 0.237 236 R C 2.401 178.410 176.300 -0.485 0.000 1.137 236 R CA 1.518 56.946 56.100 -1.120 0.000 0.951 236 R CB -0.453 28.927 30.300 -1.532 0.000 0.851 236 R HN 0.278 nan 8.270 nan 0.000 0.434 237 I N -0.371 120.036 120.570 -0.271 0.000 2.179 237 I HA -0.279 3.893 4.170 0.005 0.000 0.242 237 I C 2.255 178.536 176.117 0.273 0.000 1.088 237 I CA 1.234 62.522 61.300 -0.020 0.000 1.357 237 I CB -0.471 37.539 38.000 0.015 0.000 1.051 237 I HN 0.418 nan 8.210 nan 0.000 0.409 238 W N 2.064 123.451 121.300 0.145 0.000 2.374 238 W HA -0.151 4.511 4.660 0.004 0.000 0.288 238 W C 2.421 179.075 176.519 0.225 0.000 1.218 238 W CA 1.210 58.744 57.345 0.315 0.000 1.245 238 W CB -0.492 29.154 29.460 0.310 0.000 1.126 238 W HN 0.111 nan 8.180 nan 0.000 0.545 239 A N 0.147 122.929 122.820 -0.063 0.000 1.858 239 A HA -0.186 4.137 4.320 0.005 0.000 0.216 239 A C 2.165 179.692 177.584 -0.094 0.000 1.190 239 A CA 2.698 54.569 52.037 -0.276 0.000 0.617 239 A CB -1.212 17.503 19.000 -0.474 0.000 0.827 239 A HN 0.128 nan 8.150 nan 0.000 0.443 240 V N -2.036 117.852 119.914 -0.043 0.000 2.287 240 V HA -0.294 3.828 4.120 0.005 0.000 0.248 240 V C 2.201 178.348 176.094 0.087 0.000 1.053 240 V CA 2.077 64.381 62.300 0.007 0.000 1.027 240 V CB -1.058 30.764 31.823 -0.002 0.000 0.646 240 V HN 0.849 nan 8.190 nan 0.000 0.447 241 W N 0.757 122.038 121.300 -0.031 0.000 2.338 241 W HA -0.231 4.431 4.660 0.004 0.000 0.304 241 W C 2.523 179.060 176.519 0.031 0.000 1.212 241 W CA 1.975 59.285 57.345 -0.059 0.000 1.264 241 W CB -0.197 28.974 29.460 -0.482 0.000 1.142 241 W HN 0.234 nan 8.180 nan 0.000 0.512 242 Q N -0.179 119.747 119.800 0.211 0.000 2.364 242 Q HA -0.137 4.205 4.340 0.005 0.000 0.207 242 Q C 2.105 178.053 176.000 -0.087 0.000 0.970 242 Q CA 1.210 57.022 55.803 0.014 0.000 0.888 242 Q CB -0.236 28.485 28.738 -0.028 0.000 0.951 242 Q HN 0.441 nan 8.270 nan 0.000 0.469 243 I N 0.001 120.527 120.570 -0.072 0.000 2.353 243 I HA -0.229 3.944 4.170 0.005 0.000 0.248 243 I C 1.820 177.848 176.117 -0.148 0.000 1.119 243 I CA 0.972 62.223 61.300 -0.082 0.000 1.417 243 I CB 0.173 38.145 38.000 -0.046 0.000 1.078 243 I HN 0.187 nan 8.210 nan 0.000 0.421 244 I N -0.904 119.536 120.570 -0.217 0.000 2.429 244 I HA -0.160 4.013 4.170 0.005 0.000 0.247 244 I C 1.865 177.662 176.117 -0.534 0.000 1.099 244 I CA 0.884 61.971 61.300 -0.356 0.000 1.422 244 I CB -0.473 37.276 38.000 -0.420 0.000 1.112 244 I HN 0.227 nan 8.210 nan 0.000 0.430 245 H N 0.948 119.668 119.070 -0.584 0.000 2.539 245 H HA 0.242 4.801 4.556 0.005 0.000 0.269 245 H C 0.753 175.804 175.328 -0.461 0.000 0.980 245 H CA -0.311 55.314 56.048 -0.705 0.000 1.152 245 H CB 0.243 29.070 29.762 -1.558 0.000 1.407 245 H HN 0.182 nan 8.280 nan 0.000 0.564 250 Y N 1.881 122.102 120.300 -0.132 0.000 2.504 250 Y HA 0.490 5.043 4.550 0.005 0.000 0.344 250 Y C -1.477 174.328 175.900 -0.158 0.000 1.023 250 Y CA -0.236 57.696 58.100 -0.281 0.000 1.020 250 Y CB 1.731 40.127 38.460 -0.106 0.000 1.282 250 Y HN 0.136 nan 8.280 nan 0.000 0.454 251 Q N 6.295 125.733 119.800 -0.603 0.000 2.389 251 Q HA 0.460 4.803 4.340 0.005 0.000 0.277 251 Q C -2.900 172.474 176.000 -1.044 0.000 1.082 251 Q CA -2.381 53.104 55.803 -0.529 0.000 0.810 251 Q CB 3.179 31.892 28.738 -0.041 0.000 1.374 251 Q HN 0.345 nan 8.270 nan 0.000 0.422 252 P HA 0.127 nan 4.420 nan 0.000 0.286 252 P C 0.010 177.177 177.300 -0.222 0.000 1.269 252 P CA -0.328 62.225 63.100 -0.913 0.000 0.787 252 P CB 0.933 31.843 31.700 -1.317 0.000 0.920 253 M N 1.688 121.215 119.600 -0.121 0.000 2.319 253 M HA 0.014 4.497 4.480 0.005 0.000 0.265 253 M C 0.508 176.850 176.300 0.070 0.000 1.068 253 M CA 1.697 57.005 55.300 0.014 0.000 1.118 253 M CB -0.982 31.582 32.600 -0.060 0.000 1.395 253 M HN 0.420 nan 8.290 nan 0.000 0.435 254 K N -1.344 119.065 120.400 0.016 0.000 2.597 254 K HA 0.362 4.685 4.320 0.005 0.000 0.282 254 K C -0.051 176.577 176.600 0.047 0.000 0.975 254 K CA -0.635 55.685 56.287 0.056 0.000 0.867 254 K CB 1.728 34.272 32.500 0.074 0.000 1.465 254 K HN -0.213 nan 8.250 nan 0.000 0.417 255 N N -1.226 117.520 118.700 0.077 0.000 2.509 255 N HA -0.146 4.597 4.740 0.005 0.000 0.201 255 N C 0.462 176.037 175.510 0.109 0.000 1.341 255 N CA 1.872 54.984 53.050 0.103 0.000 2.622 255 N CB -1.444 37.125 38.487 0.136 0.000 0.861 255 N HN 0.843 nan 8.380 nan 0.000 0.466 256 G N 2.031 110.843 108.800 0.021 0.000 2.945 256 G HA2 0.239 4.202 3.960 0.005 0.000 0.248 256 G HA3 0.239 4.202 3.960 0.005 0.000 0.248 256 G C -2.342 172.611 174.900 0.088 0.000 1.250 256 G CA -0.062 45.017 45.100 -0.035 0.000 0.886 256 G HN 0.210 nan 8.290 nan 0.000 0.609 257 P HA 0.101 nan 4.420 nan 0.000 0.268 257 P C -0.160 177.241 177.300 0.167 0.000 1.204 257 P CA -0.318 62.868 63.100 0.144 0.000 0.768 257 P CB 0.424 32.200 31.700 0.126 0.000 0.842 258 F N 3.215 123.203 119.950 0.064 0.000 2.590 258 F HA 0.295 4.824 4.527 0.004 0.000 0.389 258 F C 1.432 177.301 175.800 0.115 0.000 1.049 258 F CA 1.855 59.903 58.000 0.080 0.000 1.199 258 F CB -0.514 38.531 39.000 0.075 0.000 1.058 258 F HN 0.660 nan 8.300 nan 0.000 0.556 259 G N 4.264 112.766 108.800 -0.498 0.000 2.211 259 G HA2 -0.216 3.747 3.960 0.005 0.000 0.201 259 G HA3 -0.216 3.747 3.960 0.005 0.000 0.201 259 G C 0.720 175.584 174.900 -0.059 0.000 0.997 259 G CA 0.235 45.139 45.100 -0.328 0.000 0.652 259 G HN 0.550 nan 8.290 nan 0.000 0.500 260 Q N 0.065 119.868 119.800 0.004 0.000 2.353 260 Q HA 0.170 4.513 4.340 0.005 0.000 0.240 260 Q C 0.905 177.004 176.000 0.165 0.000 0.868 260 Q CA 0.254 56.114 55.803 0.095 0.000 0.944 260 Q CB 0.219 28.991 28.738 0.058 0.000 1.104 260 Q HN 0.697 nan 8.270 nan 0.000 0.531 261 N N 0.595 119.360 118.700 0.108 0.000 2.399 261 N HA 0.000 4.743 4.740 0.005 0.000 0.250 261 N C 0.508 176.177 175.510 0.266 0.000 1.272 261 N CA -0.301 52.857 53.050 0.181 0.000 0.928 261 N CB 0.447 39.013 38.487 0.133 0.000 1.158 261 N HN -0.144 nan 8.380 nan 0.000 0.463 262 F N 0.843 120.879 119.950 0.143 0.000 2.111 262 F HA -0.203 4.327 4.527 0.005 0.000 0.300 262 F C 1.643 177.392 175.800 -0.085 0.000 1.088 262 F CA 1.759 59.746 58.000 -0.021 0.000 1.243 262 F CB 0.157 39.201 39.000 0.075 0.000 0.996 262 F HN 0.419 nan 8.300 nan 0.000 0.483 263 R N 0.120 120.647 120.500 0.045 0.000 2.546 263 R HA 0.126 4.468 4.340 0.005 0.000 0.320 263 R C -0.516 175.778 176.300 -0.009 0.000 1.021 263 R CA -0.098 55.969 56.100 -0.056 0.000 1.088 263 R CB -0.166 30.149 30.300 0.024 0.000 1.278 263 R HN 0.161 nan 8.270 nan 0.000 0.557 264 D N 2.209 122.601 120.400 -0.013 0.000 2.264 264 D HA 0.221 4.864 4.640 0.005 0.000 0.249 264 D C -2.348 173.888 176.300 -0.106 0.000 1.070 264 D CA -1.857 52.109 54.000 -0.056 0.000 0.912 264 D CB 1.540 42.245 40.800 -0.159 0.000 1.193 264 D HN -0.111 nan 8.370 nan 0.000 0.427 265 P HA 0.177 nan 4.420 nan 0.000 0.276 265 P C -0.449 176.802 177.300 -0.082 0.000 1.230 265 P CA -0.145 62.912 63.100 -0.072 0.000 0.776 265 P CB 0.386 32.069 31.700 -0.028 0.000 0.888 266 M N 3.374 122.979 119.600 0.009 0.000 2.261 266 M HA 0.215 4.698 4.480 0.005 0.000 0.349 266 M C 0.038 176.340 176.300 0.004 0.000 1.305 266 M CA -0.736 54.623 55.300 0.098 0.000 1.240 266 M CB -0.150 32.597 32.600 0.245 0.000 1.394 266 M HN 0.323 nan 8.290 nan 0.000 0.438 267 Y N 6.874 127.051 120.300 -0.205 0.000 2.904 267 Y HA -0.032 4.521 4.550 0.004 0.000 0.336 267 Y C -1.615 173.988 175.900 -0.496 0.000 1.263 267 Y CA -0.311 57.521 58.100 -0.446 0.000 1.547 267 Y CB 0.642 38.629 38.460 -0.789 0.000 1.272 267 Y HN 0.484 nan 8.280 nan 0.000 0.596 268 P HA 0.050 nan 4.420 nan 0.000 0.258 268 P C -0.780 175.845 177.300 -1.126 0.000 1.416 268 P CA 0.377 62.359 63.100 -1.863 0.000 0.927 268 P CB 0.053 30.741 31.700 -1.685 0.000 1.444 269 W N -0.191 120.801 121.300 -0.514 0.000 3.207 269 W HA 0.348 5.010 4.660 0.004 0.000 0.340 269 W C 0.837 177.211 176.519 -0.242 0.000 1.336 269 W CA -0.684 56.417 57.345 -0.406 0.000 1.097 269 W CB -0.393 28.771 29.460 -0.494 0.000 1.671 269 W HN -0.191 nan 8.180 nan 0.000 0.636 270 N N -0.514 118.230 118.700 0.074 0.000 2.236 270 N HA -0.039 4.704 4.740 0.005 0.000 0.196 270 N C 0.260 175.768 175.510 -0.003 0.000 1.114 270 N CA 0.063 53.125 53.050 0.020 0.000 0.859 270 N CB 0.446 38.939 38.487 0.011 0.000 0.982 270 N HN 0.252 nan 8.380 nan 0.000 0.493 271 T N -0.392 114.163 114.554 0.001 0.000 2.930 271 T HA 0.182 4.535 4.350 0.005 0.000 0.306 271 T C 0.675 175.343 174.700 -0.054 0.000 1.045 271 T CA -0.541 61.517 62.100 -0.068 0.000 1.134 271 T CB 1.075 69.842 68.868 -0.169 0.000 0.961 271 T HN 0.072 nan 8.240 nan 0.000 0.545 272 T N 0.188 114.675 114.554 -0.111 0.000 2.948 272 T HA 0.513 4.866 4.350 0.005 0.000 0.285 272 T C -2.075 172.504 174.700 -0.201 0.000 1.019 272 T CA -2.190 59.817 62.100 -0.154 0.000 1.013 272 T CB 1.302 70.040 68.868 -0.217 0.000 1.117 272 T HN 0.263 nan 8.240 nan 0.000 0.533 273 P HA -0.098 nan 4.420 nan 0.000 0.216 273 P C 1.547 178.611 177.300 -0.393 0.000 1.150 273 P CA 0.689 63.574 63.100 -0.359 0.000 0.837 273 P CB 0.088 31.306 31.700 -0.804 0.000 0.786 274 E N 0.414 120.205 120.200 -0.682 0.000 2.110 274 E HA -0.226 4.127 4.350 0.005 0.000 0.193 274 E C 1.244 177.632 176.600 -0.353 0.000 0.988 274 E CA 1.308 57.210 56.400 -0.830 0.000 0.804 274 E CB -0.726 28.182 29.700 -1.319 0.000 0.745 274 E HN 0.194 nan 8.360 nan 0.000 0.458 275 D N 0.210 120.448 120.400 -0.270 0.000 2.311 275 D HA -0.126 4.516 4.640 0.005 0.000 0.212 275 D C 1.615 177.854 176.300 -0.102 0.000 0.972 275 D CA 1.390 55.292 54.000 -0.163 0.000 0.887 275 D CB 0.240 40.951 40.800 -0.148 0.000 0.915 275 D HN 0.280 nan 8.370 nan 0.000 0.497 276 V N -3.310 116.562 119.914 -0.070 0.000 3.253 276 V HA 0.178 4.301 4.120 0.005 0.000 0.320 276 V C 1.704 177.817 176.094 0.031 0.000 1.442 276 V CA -0.238 62.067 62.300 0.009 0.000 1.097 276 V CB 0.449 32.313 31.823 0.069 0.000 1.008 276 V HN -0.138 nan 8.190 nan 0.000 0.463 277 M N 1.314 120.925 119.600 0.019 0.000 2.175 277 M HA 0.117 4.600 4.480 0.005 0.000 0.264 277 M C 0.949 177.226 176.300 -0.038 0.000 1.063 277 M CA 1.210 56.545 55.300 0.059 0.000 1.119 277 M CB -0.910 31.782 32.600 0.153 0.000 1.377 277 M HN 0.579 nan 8.290 nan 0.000 0.415 278 N N 0.433 119.099 118.700 -0.056 0.000 2.501 278 N HA 0.062 4.805 4.740 0.005 0.000 0.245 278 N C 0.610 176.021 175.510 -0.165 0.000 0.974 278 N CA 0.043 53.027 53.050 -0.111 0.000 0.941 278 N CB 0.573 38.991 38.487 -0.114 0.000 1.122 278 N HN 0.377 nan 8.380 nan 0.000 0.507 279 H N 3.006 121.898 119.070 -0.297 0.000 2.363 279 H HA 0.126 4.684 4.556 0.004 0.000 0.301 279 H C 1.566 176.527 175.328 -0.612 0.000 1.074 279 H CA 1.141 56.895 56.048 -0.489 0.000 1.354 279 H CB 0.200 29.603 29.762 -0.598 0.000 1.397 279 H HN 0.373 nan 8.280 nan 0.000 0.516 280 R N 0.669 120.445 120.500 -1.206 0.000 2.103 280 R HA -0.141 4.202 4.340 0.005 0.000 0.242 280 R C 1.959 177.995 176.300 -0.441 0.000 1.142 280 R CA 1.934 57.543 56.100 -0.818 0.000 0.960 280 R CB -0.124 29.791 30.300 -0.641 0.000 0.858 280 R HN 0.541 nan 8.270 nan 0.000 0.439 281 K N 0.603 120.800 120.400 -0.338 0.000 2.522 281 K HA 0.034 4.356 4.320 0.005 0.000 0.194 281 K C 0.772 177.292 176.600 -0.135 0.000 1.026 281 K CA 0.552 56.720 56.287 -0.199 0.000 1.119 281 K CB 0.235 32.639 32.500 -0.159 0.000 0.856 281 K HN 0.175 nan 8.250 nan 0.000 0.513 282 L N -0.882 120.255 121.223 -0.143 0.000 2.590 282 L HA 0.359 4.702 4.340 0.005 0.000 0.227 282 L C 1.004 177.913 176.870 0.066 0.000 1.099 282 L CA 0.297 55.133 54.840 -0.008 0.000 0.872 282 L CB 0.583 42.702 42.059 0.100 0.000 1.088 282 L HN 0.535 nan 8.230 nan 0.000 0.479 283 G N -0.220 108.583 108.800 0.005 0.000 2.155 283 G HA2 -0.201 3.762 3.960 0.005 0.000 0.130 283 G HA3 -0.201 3.762 3.960 0.005 0.000 0.130 283 G C -0.256 174.726 174.900 0.137 0.000 1.027 283 G CA -0.124 45.015 45.100 0.065 0.000 0.705 283 G HN 0.314 nan 8.290 nan 0.000 0.496 284 Y N -1.233 119.032 120.300 -0.059 0.000 2.571 284 Y HA 0.807 5.359 4.550 0.004 0.000 0.341 284 Y C -0.405 175.468 175.900 -0.046 0.000 1.076 284 Y CA -1.207 56.858 58.100 -0.058 0.000 1.029 284 Y CB 1.509 39.928 38.460 -0.069 0.000 1.308 284 Y HN 0.976 nan 8.280 nan 0.000 0.461 285 V N -0.755 119.183 119.914 0.040 0.000 3.160 285 V HA 0.651 4.774 4.120 0.005 0.000 0.310 285 V C -1.656 174.450 176.094 0.021 0.000 1.181 285 V CA -1.345 61.002 62.300 0.079 0.000 1.047 285 V CB 1.926 33.771 31.823 0.037 0.000 1.068 285 V HN 0.881 nan 8.190 nan 0.000 0.441 286 Y N 1.470 121.879 120.300 0.182 0.000 2.376 286 Y HA 0.379 4.932 4.550 0.005 0.000 0.325 286 Y C 1.655 177.637 175.900 0.137 0.000 1.199 286 Y CA 0.469 58.650 58.100 0.136 0.000 1.206 286 Y CB 1.187 39.619 38.460 -0.046 0.000 1.229 286 Y HN 0.937 nan 8.280 nan 0.000 0.480 287 D N 0.677 121.294 120.400 0.362 0.000 2.170 287 D HA -0.261 4.382 4.640 0.005 0.000 0.193 287 D C 1.259 177.675 176.300 0.193 0.000 1.004 287 D CA 1.904 56.057 54.000 0.256 0.000 0.860 287 D CB -0.327 40.651 40.800 0.297 0.000 0.931 287 D HN 0.634 nan 8.370 nan 0.000 0.448 288 I N 0.180 120.874 120.570 0.206 0.000 3.564 288 I HA 0.013 4.186 4.170 0.005 0.000 0.294 288 I C 1.094 177.262 176.117 0.086 0.000 1.289 288 I CA -0.192 61.183 61.300 0.126 0.000 1.325 288 I CB -0.429 37.633 38.000 0.103 0.000 1.039 288 I HN -0.064 nan 8.210 nan 0.000 0.474 289 E N 0.000 120.265 120.200 0.108 0.000 2.725 289 E HA 0.000 4.353 4.350 0.005 0.000 0.291 289 E CA 0.000 56.447 56.400 0.079 0.000 0.976 289 E CB 0.000 29.759 29.700 0.098 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440