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 3nq5_1_A 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 HNRVHHWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IHRNQNYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVYDI 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 0.000 176.424 176.600 -0.293 0.000 0.988 4 K CA 0.000 56.084 56.287 -0.338 0.000 0.838 4 K CB 0.000 32.211 32.500 -0.481 0.000 1.064 5 Y N 1.294 121.608 120.300 0.024 0.000 2.420 5 Y HA 0.166 4.723 4.550 0.012 0.000 0.292 5 Y C 0.593 176.524 175.900 0.052 0.000 1.119 5 Y CA 0.370 58.489 58.100 0.033 0.000 1.229 5 Y CB 0.165 38.638 38.460 0.021 0.000 1.026 5 Y HN -0.239 nan 8.280 nan 0.000 0.554 6 R N 1.320 121.938 120.500 0.197 0.000 2.345 6 R HA 0.191 4.538 4.340 0.013 0.000 0.331 6 R C -0.586 175.787 176.300 0.122 0.000 1.067 6 R CA -0.256 55.935 56.100 0.152 0.000 0.962 6 R CB 0.526 30.916 30.300 0.150 0.000 0.987 6 R HN -0.039 nan 8.270 nan 0.000 0.451 7 V N 4.760 124.732 119.914 0.098 0.000 2.461 7 V HA 0.256 4.384 4.120 0.013 0.000 0.275 7 V C -0.132 176.009 176.094 0.078 0.000 1.047 7 V CA -0.427 61.923 62.300 0.084 0.000 0.955 7 V CB 1.048 32.927 31.823 0.094 0.000 0.988 7 V HN 0.628 nan 8.190 nan 0.000 0.471 8 R N 5.401 125.932 120.500 0.053 0.000 2.229 8 R HA 0.495 4.843 4.340 0.013 0.000 0.328 8 R C -0.442 176.065 176.300 0.346 0.000 1.009 8 R CA -0.216 55.951 56.100 0.112 0.000 0.864 8 R CB 1.029 31.242 30.300 -0.145 0.000 1.085 8 R HN 0.737 nan 8.270 nan 0.000 0.453 9 K N 2.220 122.766 120.400 0.244 0.000 2.164 9 K HA 0.215 4.543 4.320 0.013 0.000 0.258 9 K C -0.307 176.054 176.600 -0.399 0.000 0.951 9 K CA -1.064 55.284 56.287 0.103 0.000 0.844 9 K CB 1.315 33.838 32.500 0.039 0.000 1.099 9 K HN 0.465 nan 8.250 nan 0.000 0.435 10 N N 1.364 119.506 118.700 -0.931 0.000 2.345 10 N HA -0.087 4.660 4.740 0.013 0.000 0.243 10 N C 0.921 175.990 175.510 -0.734 0.000 1.246 10 N CA 0.258 52.410 53.050 -1.496 0.000 0.863 10 N CB 0.944 38.657 38.487 -1.289 0.000 1.096 10 N HN 0.297 nan 8.380 nan 0.000 0.446 11 V N 3.858 123.440 119.914 -0.553 0.000 2.490 11 V HA -0.192 3.936 4.120 0.013 0.000 0.250 11 V C 1.992 177.878 176.094 -0.346 0.000 1.061 11 V CA 1.363 63.443 62.300 -0.367 0.000 1.064 11 V CB -0.390 31.307 31.823 -0.210 0.000 0.670 11 V HN 0.614 nan 8.190 nan 0.000 0.461 12 L N -0.831 120.225 121.223 -0.277 0.000 2.599 12 L HA 0.043 4.391 4.340 0.013 0.000 0.230 12 L C 1.829 178.731 176.870 0.054 0.000 1.141 12 L CA 0.707 55.473 54.840 -0.123 0.000 0.877 12 L CB -0.599 41.432 42.059 -0.048 0.000 1.009 12 L HN 0.501 nan 8.230 nan 0.000 0.447 13 H N -1.079 117.888 119.070 -0.172 0.000 2.622 13 H HA 0.228 4.792 4.556 0.013 0.000 0.269 13 H C 0.555 175.808 175.328 -0.125 0.000 0.977 13 H CA -0.619 55.356 56.048 -0.121 0.000 1.179 13 H CB 0.729 30.436 29.762 -0.091 0.000 1.458 13 H HN 0.185 nan 8.280 nan 0.000 0.531 14 L N 2.523 123.704 121.223 -0.070 0.000 2.416 14 L HA 0.045 4.393 4.340 0.013 0.000 0.272 14 L C 1.129 177.937 176.870 -0.104 0.000 1.161 14 L CA -0.367 54.402 54.840 -0.117 0.000 0.845 14 L CB 0.947 42.852 42.059 -0.255 0.000 1.119 14 L HN 0.241 nan 8.230 nan 0.000 0.464 15 T N -2.175 112.341 114.554 -0.064 0.000 2.788 15 T HA 0.060 4.417 4.350 0.013 0.000 0.287 15 T C 0.767 175.431 174.700 -0.061 0.000 1.007 15 T CA -0.775 61.294 62.100 -0.051 0.000 1.005 15 T CB 0.942 69.796 68.868 -0.023 0.000 1.012 15 T HN 0.523 nan 8.240 nan 0.000 0.530 16 D N 0.459 120.832 120.400 -0.044 0.000 2.178 16 D HA -0.042 4.606 4.640 0.013 0.000 0.202 16 D C 2.074 178.370 176.300 -0.007 0.000 0.974 16 D CA 1.184 55.163 54.000 -0.036 0.000 0.841 16 D CB -0.316 40.469 40.800 -0.024 0.000 0.953 16 D HN 0.648 nan 8.370 nan 0.000 0.478 17 T N 0.595 115.150 114.554 0.002 0.000 2.904 17 T HA -0.072 4.286 4.350 0.013 0.000 0.267 17 T C 1.779 176.503 174.700 0.041 0.000 1.059 17 T CA 0.750 62.862 62.100 0.021 0.000 1.137 17 T CB 0.156 69.034 68.868 0.017 0.000 0.879 17 T HN 0.200 nan 8.240 nan 0.000 0.467 18 E N 0.796 121.012 120.200 0.028 0.000 2.051 18 E HA -0.113 4.245 4.350 0.013 0.000 0.192 18 E C 2.349 179.006 176.600 0.095 0.000 0.991 18 E CA 0.875 57.306 56.400 0.053 0.000 0.799 18 E CB 0.049 29.759 29.700 0.016 0.000 0.748 18 E HN 0.305 nan 8.360 nan 0.000 0.449 19 K N 0.389 120.802 120.400 0.023 0.000 2.152 19 K HA -0.194 4.133 4.320 0.013 0.000 0.206 19 K C 2.121 178.866 176.600 0.241 0.000 1.048 19 K CA 0.989 57.323 56.287 0.078 0.000 0.933 19 K CB -0.183 32.255 32.500 -0.104 0.000 0.721 19 K HN 0.051 nan 8.250 nan 0.000 0.447 20 R N 0.743 121.328 120.500 0.142 0.000 2.189 20 R HA -0.050 4.298 4.340 0.013 0.000 0.203 20 R C 1.241 177.616 176.300 0.125 0.000 1.012 20 R CA 0.642 56.815 56.100 0.122 0.000 1.015 20 R CB 0.250 30.587 30.300 0.062 0.000 0.938 20 R HN 0.013 nan 8.270 nan 0.000 0.472 21 D N 0.111 120.593 120.400 0.135 0.000 2.097 21 D HA -0.171 4.477 4.640 0.013 0.000 0.197 21 D C 1.385 177.776 176.300 0.151 0.000 0.984 21 D CA 1.038 55.107 54.000 0.116 0.000 0.826 21 D CB -0.215 40.648 40.800 0.105 0.000 0.973 21 D HN 0.143 nan 8.370 nan 0.000 0.460 22 F N 1.326 121.333 119.950 0.094 0.000 2.051 22 F HA -0.235 4.300 4.527 0.014 0.000 0.296 22 F C 2.283 178.149 175.800 0.111 0.000 1.122 22 F CA 1.199 59.268 58.000 0.115 0.000 1.201 22 F CB -0.444 38.676 39.000 0.199 0.000 0.978 22 F HN -0.221 nan 8.300 nan 0.000 0.472 23 V N 0.719 120.863 119.914 0.384 0.000 2.250 23 V HA -0.390 3.737 4.120 0.013 0.000 0.250 23 V C 2.552 178.674 176.094 0.048 0.000 1.060 23 V CA 2.436 64.864 62.300 0.213 0.000 1.030 23 V CB -0.732 31.165 31.823 0.122 0.000 0.643 23 V HN 0.262 nan 8.190 nan 0.000 0.445 24 R N 0.133 120.654 120.500 0.035 0.000 2.115 24 R HA -0.172 4.176 4.340 0.013 0.000 0.239 24 R C 2.444 178.728 176.300 -0.027 0.000 1.133 24 R CA 2.552 58.655 56.100 0.005 0.000 0.935 24 R CB -1.354 28.953 30.300 0.012 0.000 0.853 24 R HN 0.623 nan 8.270 nan 0.000 0.433 25 T N -0.129 114.376 114.554 -0.081 0.000 2.708 25 T HA -0.127 4.231 4.350 0.013 0.000 0.266 25 T C 1.901 176.488 174.700 -0.189 0.000 1.037 25 T CA 1.533 63.545 62.100 -0.146 0.000 1.146 25 T CB -0.439 68.311 68.868 -0.197 0.000 0.865 25 T HN -0.008 nan 8.240 nan 0.000 0.435 26 V N 1.634 121.378 119.914 -0.282 0.000 2.324 26 V HA -0.181 3.947 4.120 0.013 0.000 0.250 26 V C 2.488 178.617 176.094 0.059 0.000 1.060 26 V CA 1.610 63.812 62.300 -0.164 0.000 1.042 26 V CB -0.690 31.009 31.823 -0.207 0.000 0.650 26 V HN 0.460 nan 8.190 nan 0.000 0.450 27 L N -1.052 120.241 121.223 0.117 0.000 2.141 27 L HA -0.149 4.199 4.340 0.013 0.000 0.209 27 L C 2.285 179.215 176.870 0.100 0.000 1.094 27 L CA 1.412 56.377 54.840 0.208 0.000 0.763 27 L CB -0.434 41.729 42.059 0.173 0.000 0.908 27 L HN 0.301 nan 8.230 nan 0.000 0.437 28 I N -0.807 119.781 120.570 0.029 0.000 2.163 28 I HA -0.296 3.882 4.170 0.013 0.000 0.240 28 I C 2.440 178.558 176.117 0.003 0.000 1.081 28 I CA 0.869 62.171 61.300 0.004 0.000 1.353 28 I CB -0.248 37.737 38.000 -0.025 0.000 1.054 28 I HN 0.170 nan 8.210 nan 0.000 0.407 29 L N 1.179 122.392 121.223 -0.017 0.000 2.051 29 L HA -0.270 4.078 4.340 0.013 0.000 0.214 29 L C 2.442 179.371 176.870 0.098 0.000 1.076 29 L CA 1.918 56.765 54.840 0.011 0.000 0.758 29 L CB -0.848 41.187 42.059 -0.040 0.000 0.890 29 L HN 0.172 nan 8.230 nan 0.000 0.433 30 K N -0.790 119.669 120.400 0.097 0.000 2.103 30 K HA -0.142 4.186 4.320 0.013 0.000 0.204 30 K C 2.117 178.709 176.600 -0.013 0.000 1.052 30 K CA 1.066 57.365 56.287 0.019 0.000 0.945 30 K CB -0.207 32.217 32.500 -0.127 0.000 0.722 30 K HN 0.194 nan 8.250 nan 0.000 0.443 31 E N 1.201 121.407 120.200 0.009 0.000 2.077 31 E HA -0.185 4.173 4.350 0.013 0.000 0.193 31 E C 1.605 178.204 176.600 -0.002 0.000 0.989 31 E CA 1.344 57.743 56.400 -0.001 0.000 0.800 31 E CB 0.070 29.777 29.700 0.011 0.000 0.746 31 E HN 0.329 nan 8.360 nan 0.000 0.452 32 K N -1.178 119.226 120.400 0.006 0.000 2.032 32 K HA -0.126 4.201 4.320 0.013 0.000 0.209 32 K C 1.491 178.094 176.600 0.006 0.000 1.048 32 K CA 1.257 57.547 56.287 0.005 0.000 0.927 32 K CB -0.049 32.454 32.500 0.006 0.000 0.712 32 K HN 0.323 nan 8.250 nan 0.000 0.441 33 G N -0.125 108.687 108.800 0.020 0.000 2.198 33 G HA2 -0.156 3.812 3.960 0.013 0.000 0.156 33 G HA3 -0.156 3.812 3.960 0.013 0.000 0.156 33 G C 0.769 175.691 174.900 0.037 0.000 1.012 33 G CA -0.118 44.992 45.100 0.018 0.000 0.692 33 G HN 0.164 nan 8.290 nan 0.000 0.492 34 I N -0.432 120.181 120.570 0.072 0.000 2.480 34 I HA 0.030 4.207 4.170 0.013 0.000 0.251 34 I C 2.213 178.470 176.117 0.234 0.000 1.124 34 I CA 0.987 62.351 61.300 0.106 0.000 1.444 34 I CB -0.256 37.801 38.000 0.094 0.000 1.098 34 I HN 0.252 nan 8.210 nan 0.000 0.428 35 Y N 2.194 122.576 120.300 0.136 0.000 2.128 35 Y HA -0.339 4.218 4.550 0.012 0.000 0.284 35 Y C 2.291 178.328 175.900 0.228 0.000 1.154 35 Y CA 1.878 60.113 58.100 0.226 0.000 1.149 35 Y CB -0.207 38.343 38.460 0.150 0.000 0.976 35 Y HN 0.202 nan 8.280 nan 0.000 0.505 36 D N -0.117 120.451 120.400 0.280 0.000 2.158 36 D HA -0.218 4.430 4.640 0.013 0.000 0.197 36 D C 2.162 178.481 176.300 0.031 0.000 0.995 36 D CA 1.561 55.647 54.000 0.145 0.000 0.846 36 D CB -0.290 40.546 40.800 0.060 0.000 0.941 36 D HN 0.444 nan 8.370 nan 0.000 0.456 37 R N -0.473 119.989 120.500 -0.064 0.000 2.127 37 R HA -0.166 4.182 4.340 0.013 0.000 0.238 37 R C 2.281 178.296 176.300 -0.476 0.000 1.134 37 R CA 1.002 56.864 56.100 -0.397 0.000 0.975 37 R CB -0.276 29.669 30.300 -0.592 0.000 0.865 37 R HN 0.356 nan 8.270 nan 0.000 0.447 38 Y N 0.359 120.585 120.300 -0.124 0.000 2.243 38 Y HA -0.071 4.489 4.550 0.017 0.000 0.293 38 Y C 2.195 178.316 175.900 0.369 0.000 1.124 38 Y CA 1.007 59.261 58.100 0.257 0.000 1.159 38 Y CB -0.060 38.492 38.460 0.153 0.000 1.008 38 Y HN -0.053 nan 8.280 nan 0.000 0.527 39 I N -0.348 120.398 120.570 0.295 0.000 2.118 39 I HA -0.402 3.776 4.170 0.013 0.000 0.241 39 I C 2.610 178.873 176.117 0.244 0.000 1.070 39 I CA 1.455 62.899 61.300 0.239 0.000 1.327 39 I CB -0.803 37.307 38.000 0.184 0.000 1.034 39 I HN 0.204 nan 8.210 nan 0.000 0.405 40 A N 0.285 123.194 122.820 0.147 0.000 1.902 40 A HA -0.226 4.101 4.320 0.013 0.000 0.217 40 A C 2.098 179.816 177.584 0.223 0.000 1.181 40 A CA 1.299 53.401 52.037 0.109 0.000 0.623 40 A CB -0.957 18.038 19.000 -0.009 0.000 0.818 40 A HN 0.545 nan 8.150 nan 0.000 0.443 41 W N -0.150 121.251 121.300 0.170 0.000 2.325 41 W HA -0.166 4.496 4.660 0.004 0.000 0.299 41 W C 2.375 179.044 176.519 0.250 0.000 1.215 41 W CA 1.378 58.813 57.345 0.150 0.000 1.244 41 W CB -1.048 28.547 29.460 0.226 0.000 1.140 41 W HN 0.698 nan 8.180 nan 0.000 0.523 42 H N -0.990 118.347 119.070 0.445 0.000 2.333 42 H HA -0.059 4.504 4.556 0.011 0.000 0.302 42 H C 2.234 177.566 175.328 0.006 0.000 1.075 42 H CA 1.855 57.996 56.048 0.154 0.000 1.348 42 H CB -0.463 29.291 29.762 -0.013 0.000 1.393 42 H HN 0.084 nan 8.280 nan 0.000 0.509 43 G N 0.631 109.443 108.800 0.020 0.000 2.446 43 G HA2 -0.299 3.669 3.960 0.013 0.000 0.217 43 G HA3 -0.299 3.669 3.960 0.013 0.000 0.217 43 G C 1.940 176.803 174.900 -0.062 0.000 1.168 43 G CA 1.372 46.429 45.100 -0.072 0.000 0.771 43 G HN 0.576 nan 8.290 nan 0.000 0.551 44 A N 1.473 124.327 122.820 0.057 0.000 1.869 44 A HA 0.023 4.351 4.320 0.013 0.000 0.218 44 A C 2.873 180.507 177.584 0.083 0.000 1.203 44 A CA 3.106 55.221 52.037 0.130 0.000 0.638 44 A CB -1.175 17.986 19.000 0.267 0.000 0.831 44 A HN 1.069 nan 8.150 nan 0.000 0.450 45 A N -1.043 121.795 122.820 0.030 0.000 1.978 45 A HA 0.107 4.435 4.320 0.013 0.000 0.220 45 A C 2.363 179.810 177.584 -0.229 0.000 1.170 45 A CA 2.021 53.998 52.037 -0.100 0.000 0.636 45 A CB -1.284 17.443 19.000 -0.454 0.000 0.810 45 A HN 0.895 nan 8.150 nan 0.000 0.448 46 G N -0.904 107.705 108.800 -0.317 0.000 2.448 46 G HA2 -0.113 3.854 3.960 0.013 0.000 0.218 46 G HA3 -0.113 3.854 3.960 0.013 0.000 0.218 46 G C 1.464 176.146 174.900 -0.364 0.000 1.135 46 G CA 0.704 45.591 45.100 -0.355 0.000 0.784 46 G HN 0.535 nan 8.290 nan 0.000 0.543 47 K N -0.482 119.741 120.400 -0.294 0.000 2.417 47 K HA 0.171 4.498 4.320 0.013 0.000 0.196 47 K C -0.569 175.777 176.600 -0.422 0.000 1.023 47 K CA -0.482 55.603 56.287 -0.336 0.000 1.122 47 K CB 0.115 32.526 32.500 -0.148 0.000 0.850 47 K HN 0.274 nan 8.250 nan 0.000 0.521 48 F N 2.514 122.124 119.950 -0.567 0.000 2.303 48 F HA 0.183 4.720 4.527 0.016 0.000 0.368 48 F C -0.204 175.332 175.800 -0.439 0.000 1.105 48 F CA -0.893 56.795 58.000 -0.520 0.000 1.153 48 F CB 0.219 38.851 39.000 -0.613 0.000 1.362 48 F HN 0.028 nan 8.300 nan 0.000 0.511 49 H N 2.921 121.686 119.070 -0.508 0.000 2.487 49 H HA 0.323 4.888 4.556 0.014 0.000 0.333 49 H C 0.046 175.126 175.328 -0.413 0.000 1.114 49 H CA -0.187 55.654 56.048 -0.344 0.000 1.310 49 H CB 1.519 31.138 29.762 -0.239 0.000 1.462 49 H HN 0.509 nan 8.280 nan 0.000 0.516 50 T N 1.709 116.220 114.554 -0.072 0.000 3.064 50 T HA 0.320 4.678 4.350 0.013 0.000 0.367 50 T C -2.792 171.911 174.700 0.005 0.000 1.202 50 T CA -1.695 60.375 62.100 -0.050 0.000 1.133 50 T CB 1.700 70.583 68.868 0.025 0.000 1.074 50 T HN 0.319 nan 8.240 nan 0.000 0.519 51 P HA 0.554 nan 4.420 nan 0.000 0.310 51 P C -2.968 174.284 177.300 -0.081 0.000 1.309 51 P CA -2.195 60.873 63.100 -0.052 0.000 0.769 51 P CB -0.210 31.476 31.700 -0.023 0.000 1.327 52 P HA 0.174 nan 4.420 nan 0.000 0.271 52 P C 0.784 178.025 177.300 -0.098 0.000 1.216 52 P CA 1.276 64.319 63.100 -0.096 0.000 0.771 52 P CB -0.219 31.420 31.700 -0.102 0.000 0.864 53 G N 0.971 109.685 108.800 -0.143 0.000 2.176 53 G HA2 -0.193 3.775 3.960 0.013 0.000 0.232 53 G HA3 -0.193 3.775 3.960 0.013 0.000 0.232 53 G C 0.370 175.164 174.900 -0.178 0.000 0.986 53 G CA 0.096 45.108 45.100 -0.147 0.000 0.643 53 G HN 0.705 nan 8.290 nan 0.000 0.522 54 S N -0.961 114.608 115.700 -0.219 0.000 2.664 54 S HA 0.596 5.073 4.470 0.013 0.000 0.304 54 S C 0.611 175.039 174.600 -0.287 0.000 1.099 54 S CA -0.128 57.963 58.200 -0.182 0.000 1.003 54 S CB 1.448 64.596 63.200 -0.086 0.000 1.092 54 S HN 0.077 nan 8.310 nan 0.000 0.525 55 D N 1.133 121.422 120.400 -0.186 0.000 2.323 55 D HA 0.097 4.744 4.640 0.013 0.000 0.209 55 D C 0.336 176.607 176.300 -0.047 0.000 0.973 55 D CA 0.511 54.409 54.000 -0.170 0.000 0.874 55 D CB 0.181 40.885 40.800 -0.160 0.000 0.930 55 D HN 0.407 nan 8.370 nan 0.000 0.521 56 R N 1.689 122.187 120.500 -0.003 0.000 2.594 56 R HA 0.210 4.558 4.340 0.013 0.000 0.272 56 R C 0.766 177.167 176.300 0.168 0.000 1.074 56 R CA 0.047 56.183 56.100 0.060 0.000 1.105 56 R CB 0.483 30.816 30.300 0.054 0.000 1.008 56 R HN 0.157 nan 8.270 nan 0.000 0.472 57 N N 0.684 119.444 118.700 0.100 0.000 2.966 57 N HA 0.244 4.992 4.740 0.013 0.000 0.314 57 N C 0.093 175.617 175.510 0.022 0.000 1.397 57 N CA -0.657 52.396 53.050 0.004 0.000 0.776 57 N CB 1.189 39.590 38.487 -0.143 0.000 1.576 57 N HN 0.426 nan 8.380 nan 0.000 0.592 58 A N -0.538 122.295 122.820 0.023 0.000 2.015 58 A HA 0.159 4.486 4.320 0.013 0.000 0.219 58 A C 1.766 179.199 177.584 -0.253 0.000 1.163 58 A CA 1.894 53.945 52.037 0.024 0.000 0.646 58 A CB -0.747 18.331 19.000 0.130 0.000 0.806 58 A HN 0.779 nan 8.150 nan 0.000 0.448 59 A N -1.912 120.612 122.820 -0.494 0.000 2.167 59 A HA 0.466 4.793 4.320 0.013 0.000 0.208 59 A C 0.643 178.063 177.584 -0.273 0.000 1.198 59 A CA 0.247 51.759 52.037 -0.875 0.000 0.863 59 A CB 0.089 18.006 19.000 -1.805 0.000 0.904 59 A HN 0.547 nan 8.150 nan 0.000 0.484 60 H N -3.096 115.962 119.070 -0.019 0.000 2.908 60 H HA 0.592 5.155 4.556 0.012 0.000 0.350 60 H C 0.396 175.762 175.328 0.064 0.000 1.217 60 H CA -0.620 55.505 56.048 0.128 0.000 1.168 60 H CB 0.734 30.551 29.762 0.092 0.000 1.891 60 H HN 0.061 nan 8.280 nan 0.000 0.566 61 M N -1.015 118.699 119.600 0.190 0.000 2.872 61 M HA -0.262 4.226 4.480 0.013 0.000 0.183 61 M C -0.119 176.181 176.300 -0.001 0.000 0.631 61 M CA 1.094 56.394 55.300 -0.000 0.000 0.672 61 M CB -1.783 30.765 32.600 -0.088 0.000 2.432 61 M HN 0.456 nan 8.290 nan 0.000 0.376 62 S N -1.679 114.077 115.700 0.092 0.000 2.688 62 S HA 0.516 4.993 4.470 0.013 0.000 0.275 62 S C 0.699 175.414 174.600 0.192 0.000 1.175 62 S CA 0.011 58.291 58.200 0.133 0.000 0.818 62 S CB 1.895 65.176 63.200 0.135 0.000 1.157 62 S HN 0.206 nan 8.310 nan 0.000 0.482 63 S N 1.099 116.939 115.700 0.234 0.000 2.500 63 S HA -0.021 4.456 4.470 0.013 0.000 0.239 63 S C 1.501 176.348 174.600 0.412 0.000 0.989 63 S CA 1.032 59.408 58.200 0.293 0.000 0.951 63 S CB -0.312 63.024 63.200 0.226 0.000 0.759 63 S HN 0.749 nan 8.310 nan 0.000 0.523 64 A N 0.366 123.385 122.820 0.332 0.000 2.251 64 A HA 0.259 4.587 4.320 0.013 0.000 0.209 64 A C 1.494 179.256 177.584 0.297 0.000 1.187 64 A CA -0.135 52.096 52.037 0.322 0.000 0.823 64 A CB -0.661 18.485 19.000 0.244 0.000 0.846 64 A HN 0.496 nan 8.150 nan 0.000 0.486 65 F N 0.721 120.736 119.950 0.109 0.000 2.120 65 F HA -0.212 4.323 4.527 0.013 0.000 0.300 65 F C 1.622 177.512 175.800 0.150 0.000 1.095 65 F CA 1.929 59.967 58.000 0.063 0.000 1.249 65 F CB -0.227 38.740 39.000 -0.053 0.000 0.995 65 F HN 0.187 nan 8.300 nan 0.000 0.480 66 L N 0.669 121.746 121.223 -0.244 0.000 2.023 66 L HA -0.077 4.270 4.340 0.013 0.000 0.205 66 L C -0.345 176.388 176.870 -0.229 0.000 1.073 66 L CA 1.155 55.646 54.840 -0.582 0.000 0.745 66 L CB -1.987 39.444 42.059 -1.046 0.000 0.900 66 L HN 0.096 nan 8.230 nan 0.000 0.435 67 P HA -0.200 nan 4.420 nan 0.000 0.223 67 P C 1.244 178.677 177.300 0.222 0.000 1.151 67 P CA 1.130 64.385 63.100 0.258 0.000 0.787 67 P CB -0.069 31.741 31.700 0.183 0.000 0.788 68 W N 1.213 122.540 121.300 0.045 0.000 2.353 68 W HA -0.203 4.463 4.660 0.011 0.000 0.319 68 W C 2.390 178.946 176.519 0.062 0.000 1.207 68 W CA 1.891 59.279 57.345 0.073 0.000 1.291 68 W CB -1.031 28.391 29.460 -0.063 0.000 1.159 68 W HN 0.043 nan 8.180 nan 0.000 0.478 69 H N -0.949 118.304 119.070 0.305 0.000 2.423 69 H HA -0.084 4.481 4.556 0.014 0.000 0.297 69 H C 2.156 177.584 175.328 0.168 0.000 1.075 69 H CA 2.004 58.168 56.048 0.194 0.000 1.342 69 H CB -0.323 29.345 29.762 -0.156 0.000 1.395 69 H HN 0.090 nan 8.280 nan 0.000 0.530 70 R N 0.612 121.286 120.500 0.290 0.000 2.105 70 R HA -0.188 4.160 4.340 0.013 0.000 0.239 70 R C 2.003 178.371 176.300 0.114 0.000 1.135 70 R CA 1.764 58.040 56.100 0.292 0.000 0.967 70 R CB 0.090 30.647 30.300 0.429 0.000 0.861 70 R HN 0.250 nan 8.270 nan 0.000 0.442 71 E N -0.674 119.482 120.200 -0.072 0.000 2.158 71 E HA -0.176 4.181 4.350 0.013 0.000 0.191 71 E C 1.541 177.829 176.600 -0.519 0.000 0.982 71 E CA 0.964 57.122 56.400 -0.404 0.000 0.823 71 E CB -0.384 28.890 29.700 -0.710 0.000 0.766 71 E HN 0.405 nan 8.360 nan 0.000 0.468 72 Y N 0.804 120.812 120.300 -0.487 0.000 2.097 72 Y HA -0.172 4.384 4.550 0.011 0.000 0.282 72 Y C 1.830 177.858 175.900 0.215 0.000 1.152 72 Y CA 2.024 60.031 58.100 -0.155 0.000 1.136 72 Y CB -0.241 38.217 38.460 -0.003 0.000 0.975 72 Y HN 0.067 nan 8.280 nan 0.000 0.498 73 L N -1.090 120.285 121.223 0.253 0.000 2.109 73 L HA -0.150 4.198 4.340 0.013 0.000 0.207 73 L C 2.362 179.329 176.870 0.162 0.000 1.086 73 L CA 0.743 55.750 54.840 0.279 0.000 0.760 73 L CB -0.797 41.434 42.059 0.286 0.000 0.910 73 L HN 0.294 nan 8.230 nan 0.000 0.437 74 L N 0.512 121.768 121.223 0.056 0.000 2.013 74 L HA -0.228 4.120 4.340 0.013 0.000 0.212 74 L C 2.705 179.586 176.870 0.017 0.000 1.073 74 L CA 1.836 56.682 54.840 0.009 0.000 0.753 74 L CB -0.593 41.469 42.059 0.004 0.000 0.890 74 L HN 0.100 nan 8.230 nan 0.000 0.432 75 R N -1.842 118.660 120.500 0.003 0.000 2.081 75 R HA -0.183 4.165 4.340 0.013 0.000 0.235 75 R C 2.243 178.709 176.300 0.276 0.000 1.131 75 R CA 1.702 57.859 56.100 0.095 0.000 0.960 75 R CB -0.629 29.668 30.300 -0.005 0.000 0.856 75 R HN 0.354 nan 8.270 nan 0.000 0.436 76 F N 1.818 121.824 119.950 0.094 0.000 2.095 76 F HA -0.219 4.314 4.527 0.011 0.000 0.298 76 F C 2.387 178.097 175.800 -0.151 0.000 1.104 76 F CA 1.831 59.675 58.000 -0.261 0.000 1.232 76 F CB -0.203 38.559 39.000 -0.396 0.000 0.987 76 F HN 0.025 nan 8.300 nan 0.000 0.475 77 E N -0.188 120.034 120.200 0.037 0.000 2.077 77 E HA -0.231 4.127 4.350 0.013 0.000 0.193 77 E C 2.385 178.933 176.600 -0.086 0.000 0.989 77 E CA 1.190 57.567 56.400 -0.039 0.000 0.800 77 E CB -0.104 29.588 29.700 -0.012 0.000 0.746 77 E HN 0.371 nan 8.360 nan 0.000 0.452 78 R N 0.289 120.761 120.500 -0.046 0.000 2.120 78 R HA -0.107 4.241 4.340 0.013 0.000 0.234 78 R C 1.815 178.070 176.300 -0.076 0.000 1.123 78 R CA 1.284 57.361 56.100 -0.039 0.000 0.975 78 R CB -0.034 30.260 30.300 -0.010 0.000 0.866 78 R HN 0.239 nan 8.270 nan 0.000 0.446 79 D N 0.552 120.875 120.400 -0.128 0.000 2.149 79 D HA -0.061 4.587 4.640 0.013 0.000 0.201 79 D C 1.949 178.086 176.300 -0.272 0.000 0.972 79 D CA 0.808 54.702 54.000 -0.177 0.000 0.835 79 D CB 0.104 40.790 40.800 -0.191 0.000 0.966 79 D HN 0.164 nan 8.370 nan 0.000 0.476 80 L N 0.344 121.333 121.223 -0.391 0.000 2.093 80 L HA -0.188 4.160 4.340 0.013 0.000 0.208 80 L C 2.499 179.264 176.870 -0.175 0.000 1.085 80 L CA 0.981 55.613 54.840 -0.346 0.000 0.755 80 L CB -0.229 41.607 42.059 -0.371 0.000 0.904 80 L HN 0.000 nan 8.230 nan 0.000 0.435 81 Q N -0.068 119.659 119.800 -0.122 0.000 2.119 81 Q HA -0.156 4.192 4.340 0.013 0.000 0.201 81 Q C 2.356 178.324 176.000 -0.054 0.000 0.972 81 Q CA 1.824 57.590 55.803 -0.061 0.000 0.847 81 Q CB 0.061 28.779 28.738 -0.033 0.000 0.903 81 Q HN 0.558 nan 8.270 nan 0.000 0.433 82 S N -0.403 115.259 115.700 -0.064 0.000 2.402 82 S HA -0.093 4.385 4.470 0.013 0.000 0.229 82 S C 1.799 176.369 174.600 -0.051 0.000 1.021 82 S CA 0.804 58.975 58.200 -0.048 0.000 0.974 82 S CB -0.284 62.891 63.200 -0.042 0.000 0.800 82 S HN 0.297 nan 8.310 nan 0.000 0.484 83 I N 2.070 122.597 120.570 -0.073 0.000 2.252 83 I HA 0.056 4.234 4.170 0.013 0.000 0.245 83 I C 0.884 176.971 176.117 -0.050 0.000 1.102 83 I CA 1.057 62.317 61.300 -0.067 0.000 1.385 83 I CB -1.333 36.608 38.000 -0.097 0.000 1.064 83 I HN 0.442 nan 8.210 nan 0.000 0.414 84 N N 0.610 119.280 118.700 -0.051 0.000 2.572 84 N HA 0.189 4.937 4.740 0.013 0.000 0.287 84 N C -2.145 173.354 175.510 -0.017 0.000 1.136 84 N CA -0.952 52.081 53.050 -0.028 0.000 0.900 84 N CB 2.174 40.648 38.487 -0.021 0.000 1.484 84 N HN -0.248 nan 8.380 nan 0.000 0.526 85 P HA -0.145 nan 4.420 nan 0.000 0.226 85 P C 0.273 177.581 177.300 0.013 0.000 1.146 85 P CA 1.146 64.245 63.100 -0.002 0.000 0.773 85 P CB 0.442 32.139 31.700 -0.004 0.000 0.772 86 E N -0.626 119.585 120.200 0.018 0.000 2.364 86 E HA 0.075 4.433 4.350 0.013 0.000 0.196 86 E C 0.522 177.155 176.600 0.054 0.000 0.990 86 E CA 0.123 56.544 56.400 0.034 0.000 0.886 86 E CB 0.313 30.032 29.700 0.032 0.000 0.866 86 E HN 0.123 nan 8.360 nan 0.000 0.493 87 V N 2.691 122.636 119.914 0.052 0.000 2.530 87 V HA 0.120 4.247 4.120 0.013 0.000 0.282 87 V C 0.714 176.865 176.094 0.095 0.000 1.048 87 V CA 0.065 62.420 62.300 0.092 0.000 0.997 87 V CB 1.098 32.962 31.823 0.069 0.000 0.987 87 V HN 0.205 nan 8.190 nan 0.000 0.477 88 T N 2.377 117.017 114.554 0.144 0.000 2.883 88 T HA 0.602 4.960 4.350 0.013 0.000 0.284 88 T C -0.481 174.355 174.700 0.226 0.000 1.041 88 T CA -0.836 61.342 62.100 0.130 0.000 1.007 88 T CB 1.538 70.459 68.868 0.088 0.000 1.220 88 T HN 0.429 nan 8.240 nan 0.000 0.552 89 L N 2.436 123.770 121.223 0.186 0.000 2.295 89 L HA 0.389 4.737 4.340 0.013 0.000 0.288 89 L C -2.379 174.612 176.870 0.201 0.000 1.079 89 L CA -2.327 52.682 54.840 0.282 0.000 0.830 89 L CB 0.876 43.089 42.059 0.256 0.000 1.200 89 L HN 0.515 nan 8.230 nan 0.000 0.438 90 P HA 0.060 nan 4.420 nan 0.000 0.269 90 P C -1.573 175.827 177.300 0.167 0.000 1.215 90 P CA 0.274 63.394 63.100 0.034 0.000 0.780 90 P CB 0.298 31.918 31.700 -0.133 0.000 0.898 91 Y N -0.847 119.519 120.300 0.109 0.000 2.409 91 Y HA 0.644 5.202 4.550 0.012 0.000 0.339 91 Y C -1.033 174.946 175.900 0.132 0.000 1.033 91 Y CA -1.505 56.676 58.100 0.135 0.000 1.094 91 Y CB 0.944 39.472 38.460 0.112 0.000 1.210 91 Y HN 0.365 nan 8.280 nan 0.000 0.456 92 W N 5.623 126.954 121.300 0.052 0.000 2.311 92 W HA 0.384 5.051 4.660 0.012 0.000 0.317 92 W C -0.557 175.893 176.519 -0.114 0.000 1.065 92 W CA -1.675 55.645 57.345 -0.042 0.000 1.364 92 W CB 1.006 30.498 29.460 0.054 0.000 1.233 92 W HN 0.838 nan 8.180 nan 0.000 0.409 93 E N 7.272 127.366 120.200 -0.176 0.000 1.842 93 E HA -0.030 4.327 4.350 0.013 0.000 0.278 93 E C 1.137 177.353 176.600 -0.641 0.000 1.171 93 E CA -0.284 55.854 56.400 -0.438 0.000 1.127 93 E CB -0.211 29.393 29.700 -0.161 0.000 1.100 93 E HN 0.721 nan 8.360 nan 0.000 0.456 94 W N 3.965 124.711 121.300 -0.924 0.000 2.468 94 W HA -0.147 4.520 4.660 0.012 0.000 0.262 94 W C 1.118 177.319 176.519 -0.529 0.000 1.241 94 W CA 0.563 57.256 57.345 -1.087 0.000 1.232 94 W CB -0.366 28.117 29.460 -1.629 0.000 1.124 94 W HN 0.435 nan 8.180 nan 0.000 0.597 95 E N 2.118 122.190 120.200 -0.213 0.000 2.268 95 E HA -0.184 4.173 4.350 0.013 0.000 0.195 95 E C 1.792 178.344 176.600 -0.079 0.000 0.995 95 E CA 2.034 58.395 56.400 -0.064 0.000 0.836 95 E CB -0.917 28.703 29.700 -0.132 0.000 0.763 95 E HN 0.335 nan 8.360 nan 0.000 0.491 96 T N -1.125 113.366 114.554 -0.105 0.000 2.983 96 T HA -0.030 4.327 4.350 0.013 0.000 0.250 96 T C 1.357 176.054 174.700 -0.004 0.000 1.037 96 T CA 0.732 62.804 62.100 -0.046 0.000 1.142 96 T CB -0.203 68.640 68.868 -0.040 0.000 0.876 96 T HN -0.114 nan 8.240 nan 0.000 0.455 97 D N 2.347 122.764 120.400 0.029 0.000 2.265 97 D HA 0.058 4.705 4.640 0.013 0.000 0.208 97 D C 2.196 178.499 176.300 0.004 0.000 0.977 97 D CA 1.165 55.220 54.000 0.091 0.000 0.871 97 D CB -0.530 40.432 40.800 0.270 0.000 0.925 97 D HN 0.608 nan 8.370 nan 0.000 0.485 98 A N 0.219 123.003 122.820 -0.060 0.000 2.067 98 A HA -0.177 4.150 4.320 0.013 0.000 0.219 98 A C 1.974 179.531 177.584 -0.045 0.000 1.158 98 A CA 1.017 52.992 52.037 -0.104 0.000 0.661 98 A CB -0.358 18.574 19.000 -0.114 0.000 0.801 98 A HN 0.214 nan 8.150 nan 0.000 0.452 99 Q N -0.900 118.891 119.800 -0.016 0.000 2.389 99 Q HA 0.176 4.523 4.340 0.013 0.000 0.204 99 Q C 0.449 176.460 176.000 0.019 0.000 0.944 99 Q CA -0.002 55.802 55.803 0.002 0.000 0.908 99 Q CB -0.071 28.670 28.738 0.005 0.000 1.002 99 Q HN 0.645 nan 8.270 nan 0.000 0.493 100 M N 1.043 120.662 119.600 0.032 0.000 2.248 100 M HA -0.083 4.404 4.480 0.013 0.000 0.337 100 M C 1.397 177.731 176.300 0.056 0.000 1.121 100 M CA 0.240 55.573 55.300 0.055 0.000 1.155 100 M CB 0.624 33.275 32.600 0.085 0.000 1.514 100 M HN 0.139 nan 8.290 nan 0.000 0.452 101 Q N 1.839 121.676 119.800 0.061 0.000 2.084 101 Q HA -0.170 4.178 4.340 0.013 0.000 0.202 101 Q C -0.287 175.762 176.000 0.080 0.000 0.978 101 Q CA 1.709 57.548 55.803 0.061 0.000 0.844 101 Q CB 0.238 29.010 28.738 0.056 0.000 0.898 101 Q HN 0.713 nan 8.270 nan 0.000 0.426 102 D N -0.688 119.772 120.400 0.100 0.000 2.346 102 D HA 0.251 4.898 4.640 0.013 0.000 0.255 102 D C -2.216 174.185 176.300 0.168 0.000 1.276 102 D CA -2.177 51.903 54.000 0.133 0.000 0.941 102 D CB 1.465 42.340 40.800 0.126 0.000 1.199 102 D HN -0.112 nan 8.370 nan 0.000 0.537 103 P HA -0.216 nan 4.420 nan 0.000 0.218 103 P C 1.376 178.860 177.300 0.307 0.000 1.150 103 P CA 1.381 64.603 63.100 0.203 0.000 0.841 103 P CB 0.123 31.875 31.700 0.086 0.000 0.784 104 S N -1.291 114.565 115.700 0.261 0.000 2.500 104 S HA -0.208 4.270 4.470 0.013 0.000 0.239 104 S C 1.783 176.588 174.600 0.342 0.000 0.989 104 S CA 0.965 59.310 58.200 0.241 0.000 0.951 104 S CB -1.032 62.341 63.200 0.288 0.000 0.759 104 S HN 0.302 nan 8.310 nan 0.000 0.523 105 Q N 1.128 121.098 119.800 0.283 0.000 2.432 105 Q HA 0.215 4.562 4.340 0.013 0.000 0.205 105 Q C 0.885 177.038 176.000 0.256 0.000 0.945 105 Q CA 0.133 56.078 55.803 0.238 0.000 0.924 105 Q CB 0.049 28.886 28.738 0.164 0.000 1.016 105 Q HN 0.572 nan 8.270 nan 0.000 0.503 106 S N 0.550 116.445 115.700 0.325 0.000 2.558 106 S HA -0.111 4.366 4.470 0.013 0.000 0.287 106 S C 1.001 175.693 174.600 0.153 0.000 1.321 106 S CA -0.012 58.328 58.200 0.233 0.000 1.048 106 S CB 0.737 64.088 63.200 0.251 0.000 0.844 106 S HN 0.291 nan 8.310 nan 0.000 0.512 107 Q N 2.507 122.333 119.800 0.043 0.000 2.364 107 Q HA -0.079 4.268 4.340 0.013 0.000 0.209 107 Q C 1.818 177.774 176.000 -0.073 0.000 0.977 107 Q CA 1.063 56.861 55.803 -0.009 0.000 0.885 107 Q CB -0.208 28.495 28.738 -0.059 0.000 0.941 107 Q HN 0.862 nan 8.270 nan 0.000 0.464 108 I N -0.578 119.860 120.570 -0.220 0.000 2.226 108 I HA -0.229 3.948 4.170 0.013 0.000 0.245 108 I C 0.824 176.761 176.117 -0.300 0.000 1.100 108 I CA 1.255 62.347 61.300 -0.345 0.000 1.374 108 I CB 0.111 37.524 38.000 -0.978 0.000 1.057 108 I HN 0.276 nan 8.210 nan 0.000 0.413 109 W N 1.066 122.414 121.300 0.080 0.000 3.377 109 W HA 0.182 4.850 4.660 0.012 0.000 0.277 109 W C 1.546 178.134 176.519 0.115 0.000 1.311 109 W CA -0.488 56.928 57.345 0.118 0.000 1.703 109 W CB -0.452 29.128 29.460 0.200 0.000 1.095 109 W HN 0.010 nan 8.180 nan 0.000 0.715 110 S N 1.173 117.015 115.700 0.237 0.000 2.573 110 S HA 0.250 4.727 4.470 0.013 0.000 0.277 110 S C 1.473 176.167 174.600 0.157 0.000 1.346 110 S CA 0.251 58.553 58.200 0.170 0.000 1.034 110 S CB 1.208 64.470 63.200 0.103 0.000 0.879 110 S HN 0.229 nan 8.310 nan 0.000 0.528 111 A N 2.268 125.152 122.820 0.107 0.000 2.239 111 A HA 0.053 4.380 4.320 0.013 0.000 0.209 111 A C 1.012 178.616 177.584 0.033 0.000 1.171 111 A CA 1.142 53.217 52.037 0.063 0.000 0.768 111 A CB -0.519 18.508 19.000 0.044 0.000 0.790 111 A HN 0.909 nan 8.150 nan 0.000 0.478 112 D N -3.447 116.993 120.400 0.066 0.000 2.501 112 D HA 0.275 4.922 4.640 0.013 0.000 0.226 112 D C 0.195 176.594 176.300 0.164 0.000 1.198 112 D CA -0.328 53.708 54.000 0.061 0.000 0.830 112 D CB -0.070 40.755 40.800 0.042 0.000 1.014 112 D HN 0.221 nan 8.370 nan 0.000 0.496 113 F N 0.007 119.925 119.950 -0.053 0.000 1.855 113 F HA 0.333 4.868 4.527 0.013 0.000 0.228 113 F C 0.959 176.779 175.800 0.034 0.000 1.236 113 F CA 0.126 58.108 58.000 -0.029 0.000 1.308 113 F CB 0.093 39.048 39.000 -0.075 0.000 1.877 113 F HN -0.199 nan 8.300 nan 0.000 0.272 114 M N 0.410 119.989 119.600 -0.035 0.000 2.730 114 M HA 0.437 4.924 4.480 0.013 0.000 0.258 114 M C 0.882 177.297 176.300 0.193 0.000 1.279 114 M CA 1.149 56.465 55.300 0.027 0.000 1.183 114 M CB -0.245 32.260 32.600 -0.160 0.000 1.291 114 M HN 0.422 nan 8.290 nan 0.000 0.518 115 G N -0.003 108.914 108.800 0.195 0.000 2.592 115 G HA2 0.031 3.998 3.960 0.013 0.000 0.684 115 G HA3 0.031 3.998 3.960 0.013 0.000 0.684 115 G C -0.211 174.858 174.900 0.282 0.000 1.291 115 G CA -0.731 44.479 45.100 0.183 0.000 0.891 115 G HN 0.577 nan 8.290 nan 0.000 0.544 116 G N -0.734 108.155 108.800 0.150 0.000 2.507 116 G HA2 0.519 4.486 3.960 0.013 0.000 0.271 116 G HA3 0.519 4.486 3.960 0.013 0.000 0.271 116 G C 0.496 175.312 174.900 -0.140 0.000 1.189 116 G CA 0.411 45.553 45.100 0.071 0.000 0.859 116 G HN 0.983 nan 8.290 nan 0.000 0.542 117 N N -0.275 118.167 118.700 -0.429 0.000 2.305 117 N HA 0.110 4.858 4.740 0.013 0.000 0.232 117 N C 1.110 176.329 175.510 -0.484 0.000 1.274 117 N CA 0.171 52.626 53.050 -0.992 0.000 0.870 117 N CB 0.261 37.955 38.487 -1.322 0.000 1.105 117 N HN 0.526 nan 8.380 nan 0.000 0.436 118 G N 1.000 109.522 108.800 -0.464 0.000 2.647 118 G HA2 -0.097 3.871 3.960 0.013 0.000 0.234 118 G HA3 -0.097 3.871 3.960 0.013 0.000 0.234 118 G C -0.098 174.817 174.900 0.026 0.000 1.252 118 G CA -0.173 44.864 45.100 -0.107 0.000 0.846 118 G HN 0.742 nan 8.290 nan 0.000 0.589 119 N N 1.628 120.364 118.700 0.060 0.000 2.558 119 N HA 0.317 5.065 4.740 0.013 0.000 0.242 119 N C -1.156 174.289 175.510 -0.109 0.000 0.979 119 N CA -2.519 50.526 53.050 -0.007 0.000 0.931 119 N CB 1.926 40.396 38.487 -0.027 0.000 1.122 119 N HN 0.060 nan 8.380 nan 0.000 0.508 120 P HA -0.191 nan 4.420 nan 0.000 0.219 120 P C 1.186 178.278 177.300 -0.347 0.000 1.144 120 P CA 0.817 63.602 63.100 -0.526 0.000 0.806 120 P CB 0.323 31.830 31.700 -0.321 0.000 0.771 121 I N -0.140 120.315 120.570 -0.192 0.000 2.546 121 I HA -0.123 4.054 4.170 0.013 0.000 0.255 121 I C 1.257 177.296 176.117 -0.129 0.000 1.163 121 I CA 1.253 62.472 61.300 -0.134 0.000 1.457 121 I CB -1.254 36.698 38.000 -0.081 0.000 1.092 121 I HN 0.100 nan 8.210 nan 0.000 0.434 122 K N 0.990 121.309 120.400 -0.135 0.000 3.135 122 K HA 0.152 4.480 4.320 0.013 0.000 0.210 122 K C -0.158 176.370 176.600 -0.119 0.000 1.176 122 K CA -0.272 55.958 56.287 -0.096 0.000 1.064 122 K CB 0.394 32.866 32.500 -0.046 0.000 1.009 122 K HN -0.113 nan 8.250 nan 0.000 0.472 123 D N 1.017 121.283 120.400 -0.222 0.000 2.702 123 D HA -0.245 4.402 4.640 0.013 0.000 0.233 123 D C -0.411 175.818 176.300 -0.117 0.000 1.164 123 D CA 0.971 54.820 54.000 -0.252 0.000 0.638 123 D CB -0.971 39.793 40.800 -0.060 0.000 1.041 123 D HN 0.694 nan 8.370 nan 0.000 0.422 124 F N -3.956 115.959 119.950 -0.057 0.000 2.656 124 F HA -0.328 4.206 4.527 0.012 0.000 0.381 124 F C 1.089 176.844 175.800 -0.074 0.000 0.603 124 F CA -0.162 57.789 58.000 -0.082 0.000 1.335 124 F CB -1.443 37.504 39.000 -0.088 0.000 1.836 124 F HN 0.086 nan 8.300 nan 0.000 0.290 125 I N 1.434 122.068 120.570 0.106 0.000 2.618 125 I HA 0.086 4.264 4.170 0.013 0.000 0.284 125 I C 0.594 176.741 176.117 0.050 0.000 1.146 125 I CA 0.276 61.621 61.300 0.076 0.000 1.425 125 I CB 0.894 38.930 38.000 0.059 0.000 1.383 125 I HN -0.004 nan 8.210 nan 0.000 0.562 126 V N 7.482 127.426 119.914 0.050 0.000 2.446 126 V HA 0.114 4.242 4.120 0.013 0.000 0.276 126 V C 0.457 176.580 176.094 0.048 0.000 1.030 126 V CA -0.074 62.244 62.300 0.029 0.000 1.033 126 V CB 0.612 32.457 31.823 0.037 0.000 0.993 126 V HN 0.899 nan 8.190 nan 0.000 0.477 127 D N 3.508 123.925 120.400 0.028 0.000 2.440 127 D HA 0.143 4.790 4.640 0.013 0.000 0.216 127 D C 0.458 176.772 176.300 0.024 0.000 1.150 127 D CA 0.457 54.474 54.000 0.029 0.000 0.832 127 D CB 0.211 41.022 40.800 0.018 0.000 0.992 127 D HN 0.719 nan 8.370 nan 0.000 0.502 128 T N -3.717 110.852 114.554 0.025 0.000 2.916 128 T HA 0.656 5.014 4.350 0.013 0.000 0.292 128 T C 0.552 175.262 174.700 0.018 0.000 1.055 128 T CA -0.218 61.895 62.100 0.022 0.000 1.009 128 T CB 2.225 71.111 68.868 0.030 0.000 1.118 128 T HN 0.533 nan 8.240 nan 0.000 0.497 129 G N 1.960 110.755 108.800 -0.009 0.000 2.828 129 G HA2 -0.055 3.912 3.960 0.013 0.000 0.463 129 G HA3 -0.055 3.912 3.960 0.013 0.000 0.463 129 G C -2.309 172.481 174.900 -0.184 0.000 1.394 129 G CA -0.367 44.691 45.100 -0.070 0.000 0.862 129 G HN 0.712 nan 8.290 nan 0.000 0.540 130 P HA 0.158 nan 4.420 nan 0.000 0.230 130 P C 0.924 177.826 177.300 -0.663 0.000 1.158 130 P CA 1.172 63.880 63.100 -0.652 0.000 0.769 130 P CB -0.049 31.002 31.700 -1.083 0.000 0.807 131 F N -1.720 118.145 119.950 -0.143 0.000 2.735 131 F HA 0.433 4.968 4.527 0.013 0.000 0.308 131 F C 1.169 176.962 175.800 -0.012 0.000 1.112 131 F CA -0.975 56.880 58.000 -0.243 0.000 1.235 131 F CB -0.097 38.475 39.000 -0.713 0.000 1.027 131 F HN -0.227 nan 8.300 nan 0.000 0.528 132 A N 1.323 124.214 122.820 0.118 0.000 2.507 132 A HA 0.521 4.849 4.320 0.013 0.000 0.235 132 A C 0.728 178.418 177.584 0.177 0.000 1.070 132 A CA -0.020 52.091 52.037 0.123 0.000 0.768 132 A CB -0.016 19.022 19.000 0.062 0.000 1.011 132 A HN 0.356 nan 8.150 nan 0.000 0.502 133 A N 0.706 123.618 122.820 0.154 0.000 2.546 133 A HA 0.487 4.814 4.320 0.013 0.000 0.243 133 A C 1.594 179.245 177.584 0.112 0.000 1.063 133 A CA 0.941 53.067 52.037 0.148 0.000 0.757 133 A CB -0.729 18.337 19.000 0.110 0.000 0.991 133 A HN 2.731 nan 8.150 nan 0.000 0.503 134 G N 2.256 111.123 108.800 0.112 0.000 2.376 134 G HA2 -0.217 3.750 3.960 0.013 0.000 0.208 134 G HA3 -0.217 3.750 3.960 0.013 0.000 0.208 134 G C 0.928 175.884 174.900 0.094 0.000 1.032 134 G CA 0.321 45.470 45.100 0.081 0.000 0.641 134 G HN 0.770 nan 8.290 nan 0.000 0.503 135 R N -0.882 119.702 120.500 0.140 0.000 2.397 135 R HA 0.290 4.638 4.340 0.013 0.000 0.241 135 R C -0.084 176.404 176.300 0.314 0.000 0.914 135 R CA 0.137 56.333 56.100 0.161 0.000 1.071 135 R CB 0.775 31.142 30.300 0.111 0.000 1.116 135 R HN 0.385 nan 8.270 nan 0.000 0.524 136 W N 0.957 122.296 121.300 0.066 0.000 3.268 136 W HA 0.182 4.850 4.660 0.014 0.000 0.330 136 W C -1.718 174.835 176.519 0.057 0.000 1.074 136 W CA -0.425 56.969 57.345 0.083 0.000 1.263 136 W CB 1.637 31.203 29.460 0.176 0.000 1.250 136 W HN -0.282 nan 8.180 nan 0.000 0.425 137 T N 3.787 118.138 114.554 -0.338 0.000 2.875 137 T HA 0.628 4.985 4.350 0.013 0.000 0.284 137 T C 0.152 174.702 174.700 -0.251 0.000 0.995 137 T CA 0.501 62.469 62.100 -0.220 0.000 1.060 137 T CB 1.099 69.856 68.868 -0.185 0.000 0.967 137 T HN 0.448 nan 8.240 nan 0.000 0.476 138 T N 2.398 116.901 114.554 -0.085 0.000 2.916 138 T HA 0.737 5.094 4.350 0.013 0.000 0.292 138 T C -0.201 174.499 174.700 -0.001 0.000 1.055 138 T CA -0.949 61.130 62.100 -0.035 0.000 1.009 138 T CB 0.933 69.845 68.868 0.073 0.000 1.118 138 T HN 0.562 nan 8.240 nan 0.000 0.497 139 I N 1.333 121.921 120.570 0.030 0.000 2.676 139 I HA 0.503 4.680 4.170 0.013 0.000 0.309 139 I C 0.178 176.328 176.117 0.055 0.000 0.990 139 I CA -1.140 60.182 61.300 0.037 0.000 1.168 139 I CB 1.290 39.316 38.000 0.043 0.000 1.343 139 I HN 0.854 nan 8.210 nan 0.000 0.482 140 D N 1.410 121.837 120.400 0.046 0.000 2.481 140 D HA 0.053 4.701 4.640 0.013 0.000 0.283 140 D C 0.641 176.969 176.300 0.047 0.000 1.192 140 D CA -0.443 53.587 54.000 0.050 0.000 1.100 140 D CB 0.289 41.113 40.800 0.040 0.000 1.166 140 D HN 0.703 nan 8.370 nan 0.000 0.584 141 E N -1.313 118.911 120.200 0.039 0.000 2.447 141 E HA -0.090 4.267 4.350 0.013 0.000 0.195 141 E C 0.999 177.614 176.600 0.025 0.000 1.028 141 E CA 0.184 56.604 56.400 0.033 0.000 0.876 141 E CB 0.030 29.746 29.700 0.026 0.000 0.885 141 E HN 0.463 nan 8.360 nan 0.000 0.500 142 Q N -0.756 119.059 119.800 0.024 0.000 2.319 142 Q HA 0.294 4.641 4.340 0.013 0.000 0.202 142 Q C 1.118 177.130 176.000 0.020 0.000 0.896 142 Q CA 0.477 56.291 55.803 0.019 0.000 0.942 142 Q CB 1.132 29.880 28.738 0.016 0.000 1.083 142 Q HN 0.319 nan 8.270 nan 0.000 0.510 143 G N 0.153 108.967 108.800 0.024 0.000 2.201 143 G HA2 -0.185 3.783 3.960 0.013 0.000 0.212 143 G HA3 -0.185 3.783 3.960 0.013 0.000 0.212 143 G C -0.216 174.693 174.900 0.016 0.000 0.994 143 G CA -0.433 44.680 45.100 0.021 0.000 0.644 143 G HN 0.239 nan 8.290 nan 0.000 0.508 144 N N 1.604 120.314 118.700 0.017 0.000 2.492 144 N HA 0.506 5.253 4.740 0.013 0.000 0.289 144 N C -2.874 172.643 175.510 0.012 0.000 1.133 144 N CA -1.401 51.656 53.050 0.012 0.000 0.961 144 N CB 1.243 39.736 38.487 0.012 0.000 1.186 144 N HN -0.016 nan 8.380 nan 0.000 0.493 145 P HA -0.056 nan 4.420 nan 0.000 0.264 145 P C 0.446 177.755 177.300 0.015 0.000 1.179 145 P CA 0.436 63.538 63.100 0.004 0.000 0.763 145 P CB 0.560 32.259 31.700 -0.002 0.000 0.806 146 S N 1.866 117.580 115.700 0.023 0.000 2.566 146 S HA 0.342 4.820 4.470 0.013 0.000 0.234 146 S C 1.334 175.958 174.600 0.038 0.000 1.075 146 S CA 0.669 58.890 58.200 0.036 0.000 0.926 146 S CB -0.137 63.093 63.200 0.051 0.000 0.811 146 S HN 0.595 nan 8.310 nan 0.000 0.518 147 G N -0.117 108.708 108.800 0.041 0.000 2.559 147 G HA2 0.428 4.395 3.960 0.013 0.000 0.202 147 G HA3 0.428 4.395 3.960 0.013 0.000 0.202 147 G C 0.551 175.489 174.900 0.064 0.000 0.992 147 G CA -0.025 45.101 45.100 0.044 0.000 0.764 147 G HN 1.737 nan 8.290 nan 0.000 0.525 148 G N -0.734 108.117 108.800 0.084 0.000 2.484 148 G HA2 0.296 4.264 3.960 0.013 0.000 0.685 148 G HA3 0.296 4.264 3.960 0.013 0.000 0.685 148 G C -0.412 174.584 174.900 0.159 0.000 1.294 148 G CA -0.362 44.815 45.100 0.129 0.000 0.879 148 G HN 1.025 nan 8.290 nan 0.000 0.646 149 L N 0.319 121.679 121.223 0.228 0.000 2.485 149 L HA 0.441 4.788 4.340 0.013 0.000 0.275 149 L C 0.466 177.419 176.870 0.140 0.000 1.207 149 L CA 0.383 55.355 54.840 0.219 0.000 0.855 149 L CB 0.454 42.672 42.059 0.265 0.000 1.114 149 L HN 0.631 nan 8.230 nan 0.000 0.485 150 K N 4.324 124.791 120.400 0.111 0.000 2.507 150 K HA 0.482 4.810 4.320 0.013 0.000 0.251 150 K C -1.256 175.336 176.600 -0.012 0.000 0.943 150 K CA -0.711 55.617 56.287 0.068 0.000 0.794 150 K CB 2.337 34.893 32.500 0.094 0.000 1.188 150 K HN 0.481 nan 8.250 nan 0.000 0.428 151 R N 1.328 121.755 120.500 -0.121 0.000 2.637 151 R HA 0.338 4.685 4.340 0.013 0.000 0.291 151 R C -0.774 175.190 176.300 -0.558 0.000 0.963 151 R CA -0.560 55.351 56.100 -0.315 0.000 0.901 151 R CB 1.446 31.451 30.300 -0.490 0.000 1.160 151 R HN 0.553 nan 8.270 nan 0.000 0.457 152 N N 2.955 121.309 118.700 -0.578 0.000 2.750 152 N HA 0.196 4.943 4.740 0.013 0.000 0.253 152 N C -1.205 173.983 175.510 -0.536 0.000 1.408 152 N CA -0.291 52.291 53.050 -0.780 0.000 0.780 152 N CB 0.463 38.500 38.487 -0.749 0.000 1.191 152 N HN 0.241 nan 8.380 nan 0.000 0.511 153 F N 1.349 120.834 119.950 -0.775 0.000 2.590 153 F HA 0.125 4.659 4.527 0.012 0.000 0.389 153 F C 1.882 177.088 175.800 -0.990 0.000 1.049 153 F CA 0.022 57.339 58.000 -1.138 0.000 1.199 153 F CB -0.172 38.207 39.000 -1.036 0.000 1.058 153 F HN 0.495 nan 8.300 nan 0.000 0.556 154 G N 3.424 111.516 108.800 -1.179 0.000 2.359 154 G HA2 -0.100 3.867 3.960 0.013 0.000 0.278 154 G HA3 -0.100 3.867 3.960 0.013 0.000 0.278 154 G C 0.796 175.572 174.900 -0.207 0.000 0.872 154 G CA 0.547 45.321 45.100 -0.544 0.000 1.185 154 G HN 1.080 nan 8.290 nan 0.000 0.474 155 A N -0.185 122.506 122.820 -0.215 0.000 2.348 155 A HA 0.555 4.882 4.320 0.013 0.000 0.224 155 A C 1.492 179.022 177.584 -0.089 0.000 1.227 155 A CA 1.289 53.241 52.037 -0.141 0.000 0.885 155 A CB 0.259 19.138 19.000 -0.202 0.000 0.933 155 A HN 1.388 nan 8.150 nan 0.000 0.506 156 T N -2.928 111.576 114.554 -0.083 0.000 2.907 156 T HA 0.335 4.693 4.350 0.013 0.000 0.284 156 T C 0.844 175.523 174.700 -0.035 0.000 1.004 156 T CA -0.162 61.897 62.100 -0.068 0.000 1.063 156 T CB 1.699 70.502 68.868 -0.109 0.000 0.992 156 T HN 0.268 nan 8.240 nan 0.000 0.483 157 K N 1.654 122.033 120.400 -0.035 0.000 2.063 157 K HA -0.203 4.124 4.320 0.013 0.000 0.208 157 K C 1.724 178.316 176.600 -0.013 0.000 1.048 157 K CA 1.951 58.228 56.287 -0.018 0.000 0.928 157 K CB -0.119 32.369 32.500 -0.021 0.000 0.713 157 K HN 0.827 nan 8.250 nan 0.000 0.442 158 E N -0.639 119.540 120.200 -0.035 0.000 2.208 158 E HA -0.054 4.303 4.350 0.013 0.000 0.193 158 E C 0.240 176.844 176.600 0.006 0.000 0.988 158 E CA 0.764 57.148 56.400 -0.026 0.000 0.828 158 E CB 0.270 29.931 29.700 -0.065 0.000 0.763 158 E HN 0.365 nan 8.360 nan 0.000 0.478 159 A N 1.312 124.146 122.820 0.023 0.000 3.355 159 A HA 0.225 4.553 4.320 0.013 0.000 0.290 159 A C -2.091 175.593 177.584 0.168 0.000 0.973 159 A CA -0.916 51.176 52.037 0.092 0.000 0.933 159 A CB 0.360 19.448 19.000 0.145 0.000 1.138 159 A HN -0.037 nan 8.150 nan 0.000 0.490 160 P HA 0.012 nan 4.420 nan 0.000 0.224 160 P C 0.776 178.271 177.300 0.326 0.000 1.157 160 P CA 1.114 64.330 63.100 0.193 0.000 0.799 160 P CB 0.278 32.038 31.700 0.100 0.000 0.809 161 T N -0.318 114.339 114.554 0.173 0.000 2.925 161 T HA 0.465 4.823 4.350 0.013 0.000 0.285 161 T C -0.070 174.480 174.700 -0.250 0.000 1.021 161 T CA -0.854 61.247 62.100 0.002 0.000 1.042 161 T CB 0.402 69.253 68.868 -0.028 0.000 1.037 161 T HN -0.228 nan 8.240 nan 0.000 0.481 162 L N 4.991 125.865 121.223 -0.582 0.000 2.464 162 L HA 0.381 4.729 4.340 0.013 0.000 0.264 162 L C -1.622 175.044 176.870 -0.339 0.000 1.199 162 L CA -2.007 52.431 54.840 -0.670 0.000 0.818 162 L CB 0.674 42.260 42.059 -0.789 0.000 1.102 162 L HN 0.570 nan 8.230 nan 0.000 0.473 163 P HA 0.084 nan 4.420 nan 0.000 0.272 163 P C -0.701 176.583 177.300 -0.026 0.000 1.223 163 P CA -0.332 62.683 63.100 -0.143 0.000 0.784 163 P CB 0.688 32.292 31.700 -0.159 0.000 0.923 164 T N -1.512 113.040 114.554 -0.003 0.000 2.912 164 T HA 0.325 4.683 4.350 0.013 0.000 0.280 164 T C 1.300 176.020 174.700 0.032 0.000 0.989 164 T CA -0.776 61.327 62.100 0.005 0.000 0.995 164 T CB 1.272 70.136 68.868 -0.007 0.000 1.077 164 T HN 0.331 nan 8.240 nan 0.000 0.531 165 R N 0.036 120.540 120.500 0.008 0.000 2.120 165 R HA -0.120 4.228 4.340 0.013 0.000 0.234 165 R C 1.438 177.750 176.300 0.020 0.000 1.123 165 R CA 1.678 57.779 56.100 0.001 0.000 0.975 165 R CB -0.428 29.862 30.300 -0.016 0.000 0.866 165 R HN 0.697 nan 8.270 nan 0.000 0.446 166 D N 0.701 121.113 120.400 0.020 0.000 2.097 166 D HA -0.170 4.477 4.640 0.013 0.000 0.195 166 D C 1.358 177.683 176.300 0.042 0.000 0.989 166 D CA 1.245 55.261 54.000 0.026 0.000 0.827 166 D CB -0.309 40.502 40.800 0.018 0.000 0.966 166 D HN 0.271 nan 8.370 nan 0.000 0.456 167 D N 0.433 120.859 120.400 0.042 0.000 2.133 167 D HA -0.118 4.530 4.640 0.013 0.000 0.195 167 D C 2.278 178.632 176.300 0.090 0.000 0.997 167 D CA 0.549 54.582 54.000 0.055 0.000 0.840 167 D CB -0.148 40.676 40.800 0.039 0.000 0.947 167 D HN 0.086 nan 8.370 nan 0.000 0.452 168 V N 1.186 121.162 119.914 0.103 0.000 2.427 168 V HA -0.182 3.946 4.120 0.013 0.000 0.248 168 V C 2.375 178.548 176.094 0.132 0.000 1.051 168 V CA 0.801 63.177 62.300 0.126 0.000 1.048 168 V CB -0.200 31.662 31.823 0.065 0.000 0.666 168 V HN 0.183 nan 8.190 nan 0.000 0.456 169 L N 0.435 121.713 121.223 0.092 0.000 2.201 169 L HA -0.058 4.290 4.340 0.013 0.000 0.212 169 L C 2.167 179.108 176.870 0.117 0.000 1.105 169 L CA 1.562 56.457 54.840 0.091 0.000 0.775 169 L CB -1.556 40.535 42.059 0.054 0.000 0.913 169 L HN 0.408 nan 8.230 nan 0.000 0.440 170 N N -0.198 118.571 118.700 0.115 0.000 2.173 170 N HA -0.058 4.690 4.740 0.013 0.000 0.184 170 N C 1.872 177.489 175.510 0.179 0.000 1.025 170 N CA 1.319 54.440 53.050 0.119 0.000 0.852 170 N CB -0.090 38.447 38.487 0.084 0.000 0.998 170 N HN 0.254 nan 8.380 nan 0.000 0.427 171 A N 2.037 124.983 122.820 0.210 0.000 1.859 171 A HA -0.145 4.182 4.320 0.013 0.000 0.218 171 A C 2.240 180.127 177.584 0.505 0.000 1.209 171 A CA 1.377 53.618 52.037 0.340 0.000 0.639 171 A CB -1.209 17.984 19.000 0.322 0.000 0.835 171 A HN 0.274 nan 8.150 nan 0.000 0.450 172 L N -0.681 120.810 121.223 0.448 0.000 2.450 172 L HA -0.215 4.133 4.340 0.013 0.000 0.225 172 L C 2.455 179.530 176.870 0.342 0.000 1.145 172 L CA 1.662 56.744 54.840 0.402 0.000 0.801 172 L CB -0.356 41.849 42.059 0.243 0.000 0.924 172 L HN 0.508 nan 8.230 nan 0.000 0.447 173 K N 0.152 120.727 120.400 0.292 0.000 2.186 173 K HA -0.013 4.315 4.320 0.013 0.000 0.202 173 K C 0.885 177.639 176.600 0.257 0.000 1.052 173 K CA 0.112 56.537 56.287 0.230 0.000 0.965 173 K CB 0.369 32.962 32.500 0.155 0.000 0.746 173 K HN 0.067 nan 8.250 nan 0.000 0.457 174 I N 2.187 122.938 120.570 0.302 0.000 2.710 174 I HA -0.082 4.095 4.170 0.013 0.000 0.286 174 I C 1.009 177.207 176.117 0.136 0.000 1.181 174 I CA 0.710 62.155 61.300 0.241 0.000 1.430 174 I CB 1.063 39.226 38.000 0.271 0.000 1.367 174 I HN 0.128 nan 8.210 nan 0.000 0.577 175 T N 3.954 118.521 114.554 0.020 0.000 3.051 175 T HA 0.018 4.375 4.350 0.013 0.000 0.255 175 T C 0.835 175.591 174.700 0.094 0.000 1.085 175 T CA 0.311 62.312 62.100 -0.165 0.000 1.109 175 T CB 0.099 68.954 68.868 -0.021 0.000 0.921 175 T HN 0.476 nan 8.240 nan 0.000 0.488 176 Q N 0.630 120.547 119.800 0.194 0.000 2.256 176 Q HA 0.259 4.607 4.340 0.013 0.000 0.254 176 Q C 0.284 176.462 176.000 0.296 0.000 0.916 176 Q CA -0.354 55.595 55.803 0.243 0.000 0.932 176 Q CB 1.251 30.057 28.738 0.113 0.000 1.207 176 Q HN 0.399 nan 8.270 nan 0.000 0.426 177 Y N 2.204 122.649 120.300 0.242 0.000 2.128 177 Y HA -0.216 4.341 4.550 0.012 0.000 0.284 177 Y C 0.304 176.176 175.900 -0.047 0.000 1.154 177 Y CA 1.920 59.994 58.100 -0.044 0.000 1.149 177 Y CB 0.589 39.071 38.460 0.038 0.000 0.976 177 Y HN 0.610 nan 8.280 nan 0.000 0.505 178 D N -1.762 118.716 120.400 0.131 0.000 2.615 178 D HA 0.276 4.923 4.640 0.013 0.000 0.267 178 D C -1.361 174.930 176.300 -0.015 0.000 1.236 178 D CA 0.251 54.267 54.000 0.027 0.000 0.839 178 D CB 1.832 42.779 40.800 0.246 0.000 1.380 178 D HN 0.144 nan 8.370 nan 0.000 0.433 179 T N -2.033 112.299 114.554 -0.371 0.000 2.901 179 T HA 0.709 5.066 4.350 0.013 0.000 0.293 179 T C -2.850 170.945 174.700 -1.508 0.000 1.084 179 T CA -1.811 59.828 62.100 -0.768 0.000 1.008 179 T CB 1.999 70.630 68.868 -0.395 0.000 1.170 179 T HN 0.122 nan 8.240 nan 0.000 0.509 180 P HA 0.205 nan 4.420 nan 0.000 0.265 180 P C -2.143 174.754 177.300 -0.672 0.000 1.193 180 P CA -1.073 61.226 63.100 -1.336 0.000 0.765 180 P CB -0.001 31.375 31.700 -0.540 0.000 0.823 181 P HA 0.096 nan 4.420 nan 0.000 0.259 181 P C -0.839 176.368 177.300 -0.154 0.000 1.530 181 P CA -0.382 62.515 63.100 -0.338 0.000 1.022 181 P CB -0.422 31.223 31.700 -0.091 0.000 1.514 182 W N 0.776 122.058 121.300 -0.031 0.000 5.158 182 W HA -0.199 4.469 4.660 0.014 0.000 0.393 182 W C -0.134 176.354 176.519 -0.051 0.000 1.508 182 W CA 0.603 57.929 57.345 -0.032 0.000 0.901 182 W CB -2.895 26.569 29.460 0.005 0.000 2.676 182 W HN 0.249 nan 8.180 nan 0.000 1.392 183 D N -2.663 117.749 120.400 0.020 0.000 2.895 183 D HA 0.325 4.973 4.640 0.013 0.000 0.320 183 D C 1.013 177.205 176.300 -0.179 0.000 1.249 183 D CA -0.684 53.277 54.000 -0.065 0.000 0.997 183 D CB -0.392 40.366 40.800 -0.069 0.000 1.430 183 D HN -0.024 nan 8.370 nan 0.000 0.558 184 M N -0.206 119.195 119.600 -0.331 0.000 2.331 184 M HA -0.124 4.363 4.480 0.013 0.000 0.260 184 M C 1.500 177.664 176.300 -0.226 0.000 1.072 184 M CA 2.373 57.382 55.300 -0.485 0.000 1.065 184 M CB -0.539 31.681 32.600 -0.634 0.000 1.392 184 M HN 0.661 nan 8.290 nan 0.000 0.427 185 T N -4.293 110.159 114.554 -0.169 0.000 3.040 185 T HA 0.160 4.517 4.350 0.013 0.000 0.250 185 T C 0.691 175.318 174.700 -0.122 0.000 1.058 185 T CA -0.296 61.731 62.100 -0.122 0.000 0.988 185 T CB -0.053 68.748 68.868 -0.112 0.000 0.993 185 T HN 0.057 nan 8.240 nan 0.000 0.519 186 S N 2.997 118.610 115.700 -0.146 0.000 2.596 186 S HA 0.108 4.585 4.470 0.013 0.000 0.298 186 S C 0.268 174.787 174.600 -0.135 0.000 1.255 186 S CA -0.233 57.858 58.200 -0.182 0.000 1.083 186 S CB 0.215 63.287 63.200 -0.213 0.000 0.837 186 S HN 0.435 nan 8.310 nan 0.000 0.499 187 Q N 2.276 121.996 119.800 -0.132 0.000 2.227 187 Q HA 0.256 4.603 4.340 0.013 0.000 0.245 187 Q C 0.335 176.287 176.000 -0.080 0.000 0.926 187 Q CA -0.461 55.290 55.803 -0.087 0.000 0.895 187 Q CB 0.321 29.014 28.738 -0.075 0.000 1.230 187 Q HN 0.710 nan 8.270 nan 0.000 0.450 188 N N 0.075 118.750 118.700 -0.042 0.000 2.714 188 N HA -0.188 4.559 4.740 0.013 0.000 0.252 188 N C -1.215 174.283 175.510 -0.020 0.000 1.014 188 N CA 1.211 54.252 53.050 -0.015 0.000 0.735 188 N CB -0.785 37.695 38.487 -0.011 0.000 0.924 188 N HN 0.531 nan 8.380 nan 0.000 0.540 189 S N -1.253 114.420 115.700 -0.046 0.000 2.605 189 S HA 0.461 4.938 4.470 0.013 0.000 0.308 189 S C 0.755 175.296 174.600 -0.099 0.000 1.113 189 S CA -0.969 57.182 58.200 -0.082 0.000 1.049 189 S CB 1.174 64.282 63.200 -0.152 0.000 1.001 189 S HN 0.183 nan 8.310 nan 0.000 0.480 190 F N 4.769 124.546 119.950 -0.289 0.000 2.063 190 F HA -0.129 4.405 4.527 0.012 0.000 0.298 190 F C 2.504 178.022 175.800 -0.469 0.000 1.109 190 F CA 2.097 59.848 58.000 -0.415 0.000 1.212 190 F CB -0.317 38.147 39.000 -0.893 0.000 0.973 190 F HN 0.758 nan 8.300 nan 0.000 0.480 191 R N 0.794 120.800 120.500 -0.822 0.000 2.115 191 R HA -0.283 4.064 4.340 0.013 0.000 0.239 191 R C 2.051 178.056 176.300 -0.492 0.000 1.133 191 R CA 2.260 57.858 56.100 -0.836 0.000 0.935 191 R CB -1.513 28.299 30.300 -0.814 0.000 0.853 191 R HN 0.418 nan 8.270 nan 0.000 0.433 192 N N 0.163 118.678 118.700 -0.308 0.000 2.354 192 N HA -0.098 4.649 4.740 0.013 0.000 0.179 192 N C 1.730 177.156 175.510 -0.140 0.000 1.021 192 N CA 0.762 53.725 53.050 -0.145 0.000 0.887 192 N CB 0.019 38.463 38.487 -0.072 0.000 0.974 192 N HN 0.215 nan 8.380 nan 0.000 0.437 193 Q N 0.396 120.083 119.800 -0.189 0.000 2.016 193 Q HA -0.087 4.260 4.340 0.013 0.000 0.200 193 Q C 1.999 177.882 176.000 -0.196 0.000 0.978 193 Q CA 0.842 56.561 55.803 -0.140 0.000 0.833 193 Q CB -0.563 28.137 28.738 -0.064 0.000 0.895 193 Q HN 0.445 nan 8.270 nan 0.000 0.427 194 L N 0.738 121.741 121.223 -0.368 0.000 2.093 194 L HA -0.195 4.153 4.340 0.013 0.000 0.208 194 L C 2.318 179.057 176.870 -0.218 0.000 1.085 194 L CA 1.413 56.060 54.840 -0.322 0.000 0.755 194 L CB -0.212 41.452 42.059 -0.658 0.000 0.904 194 L HN 0.321 nan 8.230 nan 0.000 0.435 195 E N -0.101 119.899 120.200 -0.333 0.000 2.077 195 E HA -0.155 4.202 4.350 0.013 0.000 0.193 195 E C 1.035 177.409 176.600 -0.378 0.000 0.989 195 E CA 1.126 57.233 56.400 -0.489 0.000 0.800 195 E CB 0.039 29.335 29.700 -0.673 0.000 0.746 195 E HN 0.568 nan 8.360 nan 0.000 0.452 196 G N -0.947 107.651 108.800 -0.337 0.000 2.237 196 G HA2 -0.183 3.784 3.960 0.013 0.000 0.153 196 G HA3 -0.183 3.784 3.960 0.013 0.000 0.153 196 G C 0.108 174.783 174.900 -0.375 0.000 1.039 196 G CA 0.074 44.985 45.100 -0.314 0.000 0.719 196 G HN 0.250 nan 8.290 nan 0.000 0.491 197 F N -0.005 119.882 119.950 -0.105 0.000 2.731 197 F HA 0.431 4.965 4.527 0.012 0.000 0.298 197 F C 1.447 177.207 175.800 -0.065 0.000 1.106 197 F CA -0.662 57.289 58.000 -0.081 0.000 1.329 197 F CB 0.455 39.395 39.000 -0.099 0.000 1.100 197 F HN 0.136 nan 8.300 nan 0.000 0.592 198 I N 2.560 123.175 120.570 0.075 0.000 2.329 198 I HA 0.000 4.178 4.170 0.013 0.000 0.295 198 I C 0.105 176.233 176.117 0.018 0.000 1.109 198 I CA 0.160 61.481 61.300 0.034 0.000 1.297 198 I CB -1.109 36.895 38.000 0.006 0.000 1.433 198 I HN 0.271 nan 8.210 nan 0.000 0.509 199 N N 4.442 123.157 118.700 0.025 0.000 2.671 199 N HA -0.150 4.597 4.740 0.013 0.000 0.261 199 N C 0.470 175.986 175.510 0.011 0.000 1.053 199 N CA 0.822 53.882 53.050 0.016 0.000 0.732 199 N CB -0.620 37.871 38.487 0.007 0.000 0.887 199 N HN 0.803 nan 8.380 nan 0.000 0.546 200 G N 0.529 109.345 108.800 0.026 0.000 2.535 200 G HA2 0.600 4.567 3.960 0.013 0.000 0.303 200 G HA3 0.600 4.567 3.960 0.013 0.000 0.303 200 G C -1.973 172.939 174.900 0.020 0.000 1.237 200 G CA -0.668 44.435 45.100 0.005 0.000 0.986 200 G HN 0.096 nan 8.290 nan 0.000 0.494 201 P HA 0.251 nan 4.420 nan 0.000 0.275 201 P C -0.953 176.304 177.300 -0.071 0.000 1.227 201 P CA -0.001 63.087 63.100 -0.019 0.000 0.781 201 P CB 1.431 33.205 31.700 0.124 0.000 0.906 202 Q N 1.208 120.925 119.800 -0.138 0.000 2.552 202 Q HA 0.406 4.754 4.340 0.013 0.000 0.289 202 Q C 1.249 177.132 176.000 -0.196 0.000 1.097 202 Q CA -1.169 54.553 55.803 -0.134 0.000 0.812 202 Q CB 1.482 30.169 28.738 -0.085 0.000 1.460 202 Q HN 0.319 nan 8.270 nan 0.000 0.452 203 L N 0.244 121.359 121.223 -0.181 0.000 4.839 203 L HA -0.484 3.864 4.340 0.013 0.000 0.053 203 L C 2.109 178.757 176.870 -0.369 0.000 2.981 203 L CA 2.074 56.783 54.840 -0.218 0.000 1.636 203 L CB -1.370 40.679 42.059 -0.017 0.000 2.822 203 L HN 0.921 nan 8.230 nan 0.000 0.841 204 H N 0.323 119.230 119.070 -0.271 0.000 2.292 204 H HA -0.199 4.364 4.556 0.012 0.000 0.292 204 H C 1.919 177.138 175.328 -0.181 0.000 1.100 204 H CA 2.884 58.816 56.048 -0.194 0.000 1.238 204 H CB -0.269 29.424 29.762 -0.115 0.000 1.355 204 H HN 0.565 nan 8.280 nan 0.000 0.484 205 N N 0.114 118.539 118.700 -0.458 0.000 2.058 205 N HA -0.161 4.587 4.740 0.013 0.000 0.191 205 N C 2.331 177.566 175.510 -0.459 0.000 1.037 205 N CA 0.995 53.715 53.050 -0.550 0.000 0.848 205 N CB -0.217 37.940 38.487 -0.551 0.000 1.021 205 N HN 0.308 nan 8.380 nan 0.000 0.422 206 R N 1.201 121.501 120.500 -0.333 0.000 2.134 206 R HA -0.189 4.159 4.340 0.013 0.000 0.248 206 R C 1.770 177.924 176.300 -0.243 0.000 1.143 206 R CA 1.581 57.555 56.100 -0.211 0.000 0.957 206 R CB -0.439 29.721 30.300 -0.233 0.000 0.867 206 R HN 0.073 nan 8.270 nan 0.000 0.441 207 V N 0.352 119.950 119.914 -0.527 0.000 2.427 207 V HA -0.216 3.911 4.120 0.013 0.000 0.248 207 V C 2.302 178.152 176.094 -0.407 0.000 1.051 207 V CA 1.803 63.704 62.300 -0.666 0.000 1.048 207 V CB -0.747 30.185 31.823 -1.485 0.000 0.666 207 V HN 0.456 nan 8.190 nan 0.000 0.456 208 H N -0.545 118.284 119.070 -0.402 0.000 2.321 208 H HA -0.135 4.428 4.556 0.012 0.000 0.300 208 H C 2.495 177.790 175.328 -0.056 0.000 1.087 208 H CA 2.010 57.939 56.048 -0.198 0.000 1.319 208 H CB -0.169 29.416 29.762 -0.294 0.000 1.379 208 H HN 0.490 nan 8.280 nan 0.000 0.501 209 H N -1.169 117.940 119.070 0.066 0.000 2.357 209 H HA -0.134 4.429 4.556 0.013 0.000 0.301 209 H C 2.227 177.594 175.328 0.064 0.000 1.082 209 H CA 0.931 57.005 56.048 0.045 0.000 1.342 209 H CB -0.779 28.985 29.762 0.005 0.000 1.389 209 H HN 0.441 nan 8.280 nan 0.000 0.511 210 W N 1.494 122.805 121.300 0.018 0.000 2.335 210 W HA -0.208 4.460 4.660 0.012 0.000 0.311 210 W C 2.208 178.743 176.519 0.026 0.000 1.213 210 W CA 1.744 59.073 57.345 -0.026 0.000 1.274 210 W CB -0.441 28.954 29.460 -0.109 0.000 1.148 210 W HN -0.109 nan 8.180 nan 0.000 0.498 211 V N 1.292 121.343 119.914 0.229 0.000 2.343 211 V HA -0.034 4.094 4.120 0.013 0.000 0.247 211 V C 1.732 177.825 176.094 -0.002 0.000 1.051 211 V CA 1.641 64.037 62.300 0.159 0.000 1.036 211 V CB -1.810 30.208 31.823 0.325 0.000 0.654 211 V HN 0.571 nan 8.190 nan 0.000 0.451 212 G N -1.008 107.809 108.800 0.028 0.000 2.697 212 G HA2 0.251 4.219 3.960 0.013 0.000 0.240 212 G HA3 0.251 4.219 3.960 0.013 0.000 0.240 212 G C 0.587 175.483 174.900 -0.006 0.000 1.346 212 G CA -0.301 44.779 45.100 -0.034 0.000 0.887 212 G HN 1.778 nan 8.290 nan 0.000 0.569 213 G N -1.888 106.881 108.800 -0.051 0.000 2.575 213 G HA2 -0.078 3.890 3.960 0.013 0.000 0.267 213 G HA3 -0.078 3.890 3.960 0.013 0.000 0.267 213 G C 0.916 175.868 174.900 0.086 0.000 1.264 213 G CA 1.353 46.456 45.100 0.004 0.000 0.935 213 G HN 1.764 nan 8.290 nan 0.000 0.568 214 Q N -1.191 118.681 119.800 0.120 0.000 2.096 214 Q HA -0.067 4.280 4.340 0.013 0.000 0.208 214 Q C 2.957 179.083 176.000 0.210 0.000 0.993 214 Q CA 2.636 58.535 55.803 0.160 0.000 0.862 214 Q CB -0.189 28.664 28.738 0.191 0.000 0.915 214 Q HN 0.544 nan 8.270 nan 0.000 0.416 215 M N -0.948 118.807 119.600 0.258 0.000 2.346 215 M HA -0.076 4.412 4.480 0.013 0.000 0.263 215 M C 1.543 178.082 176.300 0.399 0.000 1.064 215 M CA 1.378 56.914 55.300 0.394 0.000 1.083 215 M CB -0.597 32.237 32.600 0.391 0.000 1.399 215 M HN 0.367 nan 8.290 nan 0.000 0.435 216 G N 0.268 109.217 108.800 0.248 0.000 3.088 216 G HA2 0.262 4.229 3.960 0.013 0.000 0.212 216 G HA3 0.262 4.229 3.960 0.013 0.000 0.212 216 G C 0.277 175.277 174.900 0.167 0.000 1.173 216 G CA 0.138 45.374 45.100 0.228 0.000 0.779 216 G HN 0.371 nan 8.290 nan 0.000 0.540 217 V N -2.741 117.253 119.914 0.134 0.000 2.623 217 V HA 0.441 4.568 4.120 0.013 0.000 0.304 217 V C 1.071 177.201 176.094 0.060 0.000 1.054 217 V CA -0.825 61.523 62.300 0.081 0.000 0.882 217 V CB 1.328 33.197 31.823 0.077 0.000 1.002 217 V HN -0.115 nan 8.190 nan 0.000 0.424 218 V N 3.907 123.812 119.914 -0.016 0.000 2.250 218 V HA -0.109 4.019 4.120 0.013 0.000 0.250 218 V C -0.001 176.105 176.094 0.020 0.000 1.060 218 V CA 3.076 65.345 62.300 -0.053 0.000 1.030 218 V CB -1.306 30.333 31.823 -0.307 0.000 0.643 218 V HN 0.900 nan 8.190 nan 0.000 0.445 219 P HA -0.063 nan 4.420 nan 0.000 0.230 219 P C 1.119 178.475 177.300 0.093 0.000 1.158 219 P CA 1.969 65.070 63.100 0.002 0.000 0.769 219 P CB -0.136 31.555 31.700 -0.015 0.000 0.807 220 T N -6.180 108.445 114.554 0.119 0.000 3.087 220 T HA 0.463 4.820 4.350 0.013 0.000 0.283 220 T C 1.727 176.517 174.700 0.150 0.000 0.956 220 T CA 0.529 62.708 62.100 0.131 0.000 0.894 220 T CB -0.468 68.471 68.868 0.118 0.000 1.160 220 T HN -0.067 nan 8.240 nan 0.000 0.532 221 A N 3.317 126.233 122.820 0.159 0.000 1.894 221 A HA -0.054 4.274 4.320 0.013 0.000 0.220 221 A C -0.135 177.494 177.584 0.076 0.000 1.237 221 A CA 2.052 54.217 52.037 0.213 0.000 0.660 221 A CB -1.897 17.317 19.000 0.357 0.000 0.835 221 A HN 0.528 nan 8.150 nan 0.000 0.461 222 P HA -0.036 nan 4.420 nan 0.000 0.239 222 P C 0.776 178.259 177.300 0.306 0.000 1.184 222 P CA 0.536 63.481 63.100 -0.259 0.000 0.760 222 P CB -0.251 31.144 31.700 -0.507 0.000 0.884 223 N N -0.349 118.540 118.700 0.316 0.000 2.272 223 N HA -0.120 4.627 4.740 0.013 0.000 0.185 223 N C 0.463 176.298 175.510 0.541 0.000 1.014 223 N CA 1.172 54.496 53.050 0.457 0.000 0.870 223 N CB -0.302 38.374 38.487 0.315 0.000 0.975 223 N HN 0.210 nan 8.380 nan 0.000 0.433 224 D N 0.125 120.779 120.400 0.422 0.000 2.274 224 D HA 0.159 4.806 4.640 0.013 0.000 0.239 224 D C -1.789 174.718 176.300 0.344 0.000 1.104 224 D CA -2.186 52.005 54.000 0.318 0.000 0.840 224 D CB 1.772 42.769 40.800 0.328 0.000 1.100 224 D HN -0.033 nan 8.370 nan 0.000 0.477 225 P HA -0.106 nan 4.420 nan 0.000 0.225 225 P C 1.336 178.804 177.300 0.279 0.000 1.148 225 P CA 0.472 63.612 63.100 0.067 0.000 0.779 225 P CB 0.354 31.634 31.700 -0.700 0.000 0.780 226 V N -1.532 118.512 119.914 0.216 0.000 2.913 226 V HA -0.198 3.929 4.120 0.013 0.000 0.260 226 V C 1.998 178.360 176.094 0.446 0.000 1.098 226 V CA 1.097 63.546 62.300 0.248 0.000 1.121 226 V CB -1.618 30.339 31.823 0.223 0.000 0.714 226 V HN 0.059 nan 8.190 nan 0.000 0.487 227 F N 1.030 121.211 119.950 0.385 0.000 2.126 227 F HA -0.209 4.326 4.527 0.014 0.000 0.299 227 F C 1.953 177.955 175.800 0.335 0.000 1.096 227 F CA 1.841 60.067 58.000 0.377 0.000 1.255 227 F CB -0.270 38.887 39.000 0.261 0.000 0.997 227 F HN 0.167 nan 8.300 nan 0.000 0.479 228 F N -0.861 119.347 119.950 0.430 0.000 2.293 228 F HA -0.103 4.431 4.527 0.011 0.000 0.297 228 F C 1.928 177.904 175.800 0.294 0.000 1.089 228 F CA 0.312 58.502 58.000 0.315 0.000 1.377 228 F CB -0.574 38.535 39.000 0.183 0.000 1.051 228 F HN -0.067 nan 8.300 nan 0.000 0.511 229 L N -0.516 120.984 121.223 0.462 0.000 2.093 229 L HA -0.215 4.133 4.340 0.013 0.000 0.208 229 L C 2.471 179.628 176.870 0.479 0.000 1.085 229 L CA 1.767 56.838 54.840 0.386 0.000 0.755 229 L CB -1.270 40.942 42.059 0.254 0.000 0.904 229 L HN 0.272 nan 8.230 nan 0.000 0.435 230 H N -1.985 117.299 119.070 0.357 0.000 2.363 230 H HA -0.131 4.432 4.556 0.013 0.000 0.301 230 H C 1.920 177.308 175.328 0.101 0.000 1.074 230 H CA 1.289 57.524 56.048 0.313 0.000 1.354 230 H CB 0.261 30.075 29.762 0.086 0.000 1.397 230 H HN 0.405 nan 8.280 nan 0.000 0.516 231 H N -0.216 118.778 119.070 -0.128 0.000 2.502 231 H HA 0.053 4.618 4.556 0.014 0.000 0.283 231 H C 2.298 177.637 175.328 0.019 0.000 1.015 231 H CA 0.762 56.666 56.048 -0.241 0.000 1.298 231 H CB 0.172 29.709 29.762 -0.375 0.000 1.411 231 H HN 0.514 nan 8.280 nan 0.000 0.556 232 A N 1.435 124.406 122.820 0.252 0.000 1.908 232 A HA -0.239 4.088 4.320 0.013 0.000 0.218 232 A C 2.320 179.991 177.584 0.144 0.000 1.181 232 A CA 1.911 54.132 52.037 0.307 0.000 0.627 232 A CB -0.468 18.776 19.000 0.407 0.000 0.818 232 A HN 0.347 nan 8.150 nan 0.000 0.445 233 N N -0.034 118.714 118.700 0.079 0.000 2.106 233 N HA -0.125 4.622 4.740 0.013 0.000 0.188 233 N C 1.525 176.920 175.510 -0.192 0.000 1.029 233 N CA 1.720 54.662 53.050 -0.179 0.000 0.848 233 N CB -0.394 37.882 38.487 -0.352 0.000 1.007 233 N HN 0.153 nan 8.380 nan 0.000 0.423 234 V N 0.697 120.593 119.914 -0.029 0.000 2.282 234 V HA -0.250 3.878 4.120 0.013 0.000 0.249 234 V C 2.032 178.182 176.094 0.092 0.000 1.057 234 V CA 2.279 64.598 62.300 0.032 0.000 1.032 234 V CB -0.787 30.990 31.823 -0.077 0.000 0.645 234 V HN 0.416 nan 8.190 nan 0.000 0.447 235 D N -0.265 120.212 120.400 0.129 0.000 2.117 235 D HA -0.199 4.448 4.640 0.013 0.000 0.197 235 D C 2.368 178.705 176.300 0.061 0.000 0.987 235 D CA 1.426 55.593 54.000 0.278 0.000 0.829 235 D CB -0.227 40.798 40.800 0.376 0.000 0.961 235 D HN 0.264 nan 8.370 nan 0.000 0.460 236 R N -0.174 120.096 120.500 -0.383 0.000 2.081 236 R HA -0.096 4.252 4.340 0.013 0.000 0.235 236 R C 2.449 178.501 176.300 -0.415 0.000 1.131 236 R CA 1.118 56.609 56.100 -1.016 0.000 0.960 236 R CB -0.304 29.064 30.300 -1.552 0.000 0.856 236 R HN 0.273 nan 8.270 nan 0.000 0.436 237 I N -0.514 119.949 120.570 -0.177 0.000 2.252 237 I HA -0.279 3.898 4.170 0.013 0.000 0.245 237 I C 2.173 178.516 176.117 0.377 0.000 1.102 237 I CA 1.066 62.401 61.300 0.059 0.000 1.385 237 I CB -0.419 37.635 38.000 0.089 0.000 1.064 237 I HN 0.359 nan 8.210 nan 0.000 0.414 238 W N 1.993 123.456 121.300 0.272 0.000 2.338 238 W HA -0.257 4.410 4.660 0.011 0.000 0.304 238 W C 2.526 179.264 176.519 0.364 0.000 1.212 238 W CA 1.665 59.291 57.345 0.468 0.000 1.264 238 W CB -0.665 29.023 29.460 0.380 0.000 1.142 238 W HN 0.135 nan 8.180 nan 0.000 0.512 239 A N -0.299 122.589 122.820 0.114 0.000 1.972 239 A HA -0.152 4.176 4.320 0.013 0.000 0.219 239 A C 2.143 179.758 177.584 0.052 0.000 1.169 239 A CA 2.274 54.291 52.037 -0.033 0.000 0.635 239 A CB -1.057 17.877 19.000 -0.110 0.000 0.810 239 A HN 0.164 nan 8.150 nan 0.000 0.446 240 V N -2.378 117.573 119.914 0.061 0.000 2.453 240 V HA -0.212 3.915 4.120 0.013 0.000 0.247 240 V C 2.103 178.247 176.094 0.084 0.000 1.048 240 V CA 1.582 63.906 62.300 0.040 0.000 1.049 240 V CB -0.785 31.037 31.823 -0.002 0.000 0.672 240 V HN 0.876 nan 8.190 nan 0.000 0.457 241 W N 0.753 122.033 121.300 -0.034 0.000 2.374 241 W HA -0.208 4.460 4.660 0.013 0.000 0.288 241 W C 2.381 178.898 176.519 -0.004 0.000 1.218 241 W CA 1.663 58.938 57.345 -0.117 0.000 1.245 241 W CB 0.015 29.119 29.460 -0.594 0.000 1.126 241 W HN 0.260 nan 8.180 nan 0.000 0.545 242 Q N -0.076 119.907 119.800 0.305 0.000 2.123 242 Q HA -0.175 4.172 4.340 0.013 0.000 0.199 242 Q C 2.105 178.085 176.000 -0.033 0.000 0.966 242 Q CA 1.819 57.731 55.803 0.181 0.000 0.845 242 Q CB -0.350 28.450 28.738 0.102 0.000 0.907 242 Q HN 0.418 nan 8.270 nan 0.000 0.439 243 I N 0.598 121.136 120.570 -0.053 0.000 2.202 243 I HA -0.273 3.905 4.170 0.013 0.000 0.242 243 I C 2.192 178.191 176.117 -0.198 0.000 1.091 243 I CA 1.097 62.338 61.300 -0.099 0.000 1.368 243 I CB -0.216 37.743 38.000 -0.068 0.000 1.058 243 I HN 0.153 nan 8.210 nan 0.000 0.410 244 I N -0.123 120.278 120.570 -0.282 0.000 2.208 244 I HA -0.274 3.904 4.170 0.013 0.000 0.245 244 I C 0.772 176.455 176.117 -0.723 0.000 1.097 244 I CA 1.346 62.356 61.300 -0.483 0.000 1.363 244 I CB -0.425 37.236 38.000 -0.564 0.000 1.051 244 I HN 0.298 nan 8.210 nan 0.000 0.413 245 H N 1.048 119.758 119.070 -0.601 0.000 2.486 245 H HA 0.239 4.803 4.556 0.012 0.000 0.239 245 H C 0.907 176.008 175.328 -0.378 0.000 1.480 245 H CA -0.180 55.499 56.048 -0.615 0.000 1.324 245 H CB 0.571 29.644 29.762 -1.148 0.000 1.486 245 H HN 0.230 nan 8.280 nan 0.000 0.544 246 R N 2.195 122.597 120.500 -0.163 0.000 2.119 246 R HA -0.042 4.305 4.340 0.013 0.000 0.222 246 R C 0.068 176.351 176.300 -0.029 0.000 1.088 246 R CA 0.867 56.917 56.100 -0.083 0.000 0.984 246 R CB 0.311 30.558 30.300 -0.088 0.000 0.884 246 R HN 0.417 nan 8.270 nan 0.000 0.447 247 N N 0.242 118.926 118.700 -0.027 0.000 2.336 247 N HA 0.006 4.754 4.740 0.013 0.000 0.189 247 N C -0.517 175.022 175.510 0.048 0.000 1.113 247 N CA -0.003 53.052 53.050 0.008 0.000 0.858 247 N CB 0.486 38.973 38.487 -0.001 0.000 0.970 247 N HN 0.081 nan 8.380 nan 0.000 0.471 248 Q N 0.813 120.655 119.800 0.070 0.000 2.340 248 Q HA 0.253 4.600 4.340 0.013 0.000 0.259 248 Q C -0.825 175.346 176.000 0.286 0.000 0.964 248 Q CA -0.259 55.643 55.803 0.166 0.000 0.900 248 Q CB 1.586 30.426 28.738 0.170 0.000 1.228 248 Q HN 0.161 nan 8.270 nan 0.000 0.449 249 N N 0.914 119.770 118.700 0.260 0.000 2.518 249 N HA 0.195 4.942 4.740 0.013 0.000 0.284 249 N C -1.025 174.684 175.510 0.331 0.000 1.230 249 N CA -0.700 52.524 53.050 0.289 0.000 0.941 249 N CB 0.599 39.164 38.487 0.129 0.000 1.219 249 N HN 0.426 nan 8.380 nan 0.000 0.560 250 Y N 0.833 121.209 120.300 0.126 0.000 2.986 250 Y HA -0.108 4.450 4.550 0.014 0.000 0.342 250 Y C -0.077 175.864 175.900 0.068 0.000 1.275 250 Y CA 1.172 59.200 58.100 -0.119 0.000 1.527 250 Y CB 0.291 38.764 38.460 0.022 0.000 1.296 250 Y HN 0.371 nan 8.280 nan 0.000 0.628 251 Q N 6.815 126.355 119.800 -0.433 0.000 2.315 251 Q HA 0.366 4.713 4.340 0.013 0.000 0.273 251 Q C -2.747 172.919 176.000 -0.556 0.000 1.053 251 Q CA -2.267 53.468 55.803 -0.114 0.000 0.817 251 Q CB 2.697 31.695 28.738 0.433 0.000 1.326 251 Q HN 0.412 nan 8.270 nan 0.000 0.423 252 P HA 0.153 nan 4.420 nan 0.000 0.290 252 P C 0.050 177.350 177.300 -0.001 0.000 1.276 252 P CA -0.381 62.352 63.100 -0.612 0.000 0.808 252 P CB 1.055 32.084 31.700 -1.117 0.000 0.966 253 M N 1.261 120.894 119.600 0.055 0.000 2.254 253 M HA 0.074 4.561 4.480 0.013 0.000 0.265 253 M C 0.812 177.167 176.300 0.091 0.000 1.066 253 M CA 1.515 56.872 55.300 0.095 0.000 1.123 253 M CB -0.663 31.931 32.600 -0.010 0.000 1.388 253 M HN 0.441 nan 8.290 nan 0.000 0.425 254 K N -0.424 120.000 120.400 0.039 0.000 2.610 254 K HA 0.143 4.471 4.320 0.013 0.000 0.267 254 K C -1.067 175.547 176.600 0.024 0.000 0.943 254 K CA -0.258 56.056 56.287 0.045 0.000 0.862 254 K CB 1.377 33.913 32.500 0.060 0.000 1.376 254 K HN 0.202 nan 8.250 nan 0.000 0.412 255 N N -0.199 118.519 118.700 0.031 0.000 2.862 255 N HA -0.148 4.599 4.740 0.013 0.000 0.246 255 N C -0.522 174.983 175.510 -0.009 0.000 1.101 255 N CA 0.689 53.763 53.050 0.040 0.000 0.679 255 N CB -0.582 37.945 38.487 0.067 0.000 0.986 255 N HN 0.671 nan 8.380 nan 0.000 0.557 256 G N -0.103 108.643 108.800 -0.089 0.000 2.511 256 G HA2 0.683 4.650 3.960 0.013 0.000 0.318 256 G HA3 0.683 4.650 3.960 0.013 0.000 0.318 256 G C -2.809 172.064 174.900 -0.044 0.000 1.210 256 G CA -1.475 43.507 45.100 -0.197 0.000 0.969 256 G HN -0.142 nan 8.290 nan 0.000 0.484 257 P HA 0.011 nan 4.420 nan 0.000 0.260 257 P C -0.110 177.253 177.300 0.104 0.000 1.172 257 P CA -0.065 63.076 63.100 0.068 0.000 0.760 257 P CB 0.173 31.909 31.700 0.060 0.000 0.773 258 F N 3.619 123.588 119.950 0.031 0.000 2.623 258 F HA 0.214 4.747 4.527 0.010 0.000 0.386 258 F C 1.574 177.432 175.800 0.097 0.000 1.068 258 F CA 2.176 60.211 58.000 0.058 0.000 1.265 258 F CB -0.180 38.857 39.000 0.062 0.000 1.026 258 F HN 0.673 nan 8.300 nan 0.000 0.568 259 G N 3.920 112.356 108.800 -0.607 0.000 2.238 259 G HA2 -0.223 3.745 3.960 0.013 0.000 0.217 259 G HA3 -0.223 3.745 3.960 0.013 0.000 0.217 259 G C 0.714 175.549 174.900 -0.109 0.000 0.996 259 G CA 0.284 45.195 45.100 -0.315 0.000 0.632 259 G HN 0.565 nan 8.290 nan 0.000 0.503 260 Q N 0.008 119.764 119.800 -0.073 0.000 2.322 260 Q HA 0.183 4.531 4.340 0.013 0.000 0.250 260 Q C 0.727 176.768 176.000 0.067 0.000 0.853 260 Q CA 0.282 56.101 55.803 0.027 0.000 0.951 260 Q CB 0.161 28.898 28.738 -0.002 0.000 1.114 260 Q HN 0.636 nan 8.270 nan 0.000 0.523 261 N N 0.967 119.668 118.700 0.002 0.000 2.444 261 N HA 0.016 4.763 4.740 0.013 0.000 0.255 261 N C 0.465 176.006 175.510 0.053 0.000 1.255 261 N CA -0.221 52.870 53.050 0.068 0.000 0.933 261 N CB 0.433 38.955 38.487 0.059 0.000 1.143 261 N HN -0.098 nan 8.380 nan 0.000 0.453 262 F N 0.857 120.789 119.950 -0.030 0.000 2.111 262 F HA -0.245 4.291 4.527 0.015 0.000 0.300 262 F C 1.562 177.260 175.800 -0.171 0.000 1.088 262 F CA 1.794 59.681 58.000 -0.189 0.000 1.243 262 F CB 0.182 39.162 39.000 -0.033 0.000 0.996 262 F HN 0.430 nan 8.300 nan 0.000 0.483 263 R N -0.436 120.041 120.500 -0.039 0.000 2.397 263 R HA 0.093 4.441 4.340 0.013 0.000 0.241 263 R C -0.357 175.896 176.300 -0.078 0.000 0.914 263 R CA -0.193 55.852 56.100 -0.092 0.000 1.071 263 R CB 0.081 30.427 30.300 0.077 0.000 1.116 263 R HN 0.132 nan 8.270 nan 0.000 0.524 264 D N 1.942 122.281 120.400 -0.102 0.000 2.339 264 D HA 0.128 4.775 4.640 0.013 0.000 0.245 264 D C -2.320 173.867 176.300 -0.188 0.000 1.115 264 D CA -1.801 52.101 54.000 -0.163 0.000 0.917 264 D CB 0.836 41.425 40.800 -0.352 0.000 1.192 264 D HN -0.126 nan 8.370 nan 0.000 0.428 265 P HA 0.192 nan 4.420 nan 0.000 0.272 265 P C -0.479 176.747 177.300 -0.123 0.000 1.223 265 P CA -0.134 62.906 63.100 -0.100 0.000 0.784 265 P CB 0.551 32.246 31.700 -0.008 0.000 0.923 266 M N 2.232 121.821 119.600 -0.017 0.000 2.044 266 M HA 0.258 4.745 4.480 0.013 0.000 0.333 266 M C -0.426 175.877 176.300 0.005 0.000 1.004 266 M CA -0.803 54.539 55.300 0.071 0.000 0.954 266 M CB 0.667 33.394 32.600 0.211 0.000 1.468 266 M HN 0.325 nan 8.290 nan 0.000 0.414 267 Y N 6.691 126.862 120.300 -0.215 0.000 2.805 267 Y HA 0.031 4.590 4.550 0.014 0.000 0.337 267 Y C -1.507 174.109 175.900 -0.474 0.000 1.252 267 Y CA -0.337 57.477 58.100 -0.476 0.000 1.515 267 Y CB 0.785 38.640 38.460 -1.009 0.000 1.305 267 Y HN 0.473 nan 8.280 nan 0.000 0.600 268 P HA 0.005 nan 4.420 nan 0.000 0.257 268 P C -0.775 175.854 177.300 -1.118 0.000 1.325 268 P CA 0.497 62.475 63.100 -1.870 0.000 0.850 268 P CB 0.091 30.878 31.700 -1.522 0.000 1.324 269 W N 0.049 121.040 121.300 -0.515 0.000 2.578 269 W HA 0.335 4.999 4.660 0.006 0.000 0.364 269 W C 0.968 177.331 176.519 -0.260 0.000 1.144 269 W CA -0.753 56.343 57.345 -0.416 0.000 1.242 269 W CB -0.250 28.918 29.460 -0.487 0.000 1.382 269 W HN -0.134 nan 8.180 nan 0.000 0.625 270 N N -0.540 118.192 118.700 0.054 0.000 2.336 270 N HA -0.014 4.734 4.740 0.013 0.000 0.189 270 N C -0.090 175.409 175.510 -0.019 0.000 1.113 270 N CA 0.204 53.259 53.050 0.009 0.000 0.858 270 N CB 0.327 38.815 38.487 0.001 0.000 0.970 270 N HN 0.130 nan 8.380 nan 0.000 0.471 271 T N 0.705 115.244 114.554 -0.025 0.000 2.884 271 T HA 0.159 4.517 4.350 0.013 0.000 0.298 271 T C 0.748 175.395 174.700 -0.088 0.000 0.998 271 T CA -0.369 61.672 62.100 -0.098 0.000 1.124 271 T CB 1.266 70.011 68.868 -0.205 0.000 0.931 271 T HN 0.111 nan 8.240 nan 0.000 0.531 272 T N 0.412 114.880 114.554 -0.143 0.000 2.943 272 T HA 0.411 4.769 4.350 0.013 0.000 0.284 272 T C -2.027 172.512 174.700 -0.269 0.000 1.015 272 T CA -2.343 59.639 62.100 -0.196 0.000 1.042 272 T CB 1.413 70.141 68.868 -0.234 0.000 1.055 272 T HN 0.092 nan 8.240 nan 0.000 0.500 273 P HA -0.151 nan 4.420 nan 0.000 0.216 273 P C 1.274 178.253 177.300 -0.535 0.000 1.154 273 P CA 1.243 64.078 63.100 -0.440 0.000 0.865 273 P CB 0.048 31.269 31.700 -0.798 0.000 0.789 274 E N -0.594 119.097 120.200 -0.848 0.000 2.401 274 E HA -0.203 4.155 4.350 0.013 0.000 0.199 274 E C 0.855 177.213 176.600 -0.403 0.000 1.023 274 E CA 0.853 56.663 56.400 -0.984 0.000 0.859 274 E CB -0.349 28.583 29.700 -1.279 0.000 0.780 274 E HN 0.192 nan 8.360 nan 0.000 0.523 275 D N -0.153 120.071 120.400 -0.294 0.000 2.249 275 D HA -0.083 4.564 4.640 0.013 0.000 0.205 275 D C 1.563 177.787 176.300 -0.128 0.000 0.962 275 D CA 1.135 55.028 54.000 -0.179 0.000 0.860 275 D CB 0.712 41.412 40.800 -0.166 0.000 0.955 275 D HN 0.284 nan 8.370 nan 0.000 0.505 276 V N -2.317 117.532 119.914 -0.108 0.000 3.253 276 V HA 0.250 4.377 4.120 0.013 0.000 0.320 276 V C 1.564 177.646 176.094 -0.020 0.000 1.442 276 V CA -0.180 62.099 62.300 -0.035 0.000 1.097 276 V CB 0.443 32.279 31.823 0.021 0.000 1.008 276 V HN -0.172 nan 8.190 nan 0.000 0.463 277 M N 2.928 122.502 119.600 -0.043 0.000 2.279 277 M HA 0.127 4.615 4.480 0.013 0.000 0.264 277 M C 0.881 177.118 176.300 -0.106 0.000 1.062 277 M CA 1.223 56.513 55.300 -0.017 0.000 1.099 277 M CB -0.814 31.834 32.600 0.080 0.000 1.394 277 M HN 0.847 nan 8.290 nan 0.000 0.426 278 N N -0.911 117.718 118.700 -0.119 0.000 2.483 278 N HA 0.154 4.901 4.740 0.013 0.000 0.267 278 N C 0.341 175.693 175.510 -0.264 0.000 0.998 278 N CA -0.434 52.496 53.050 -0.200 0.000 0.918 278 N CB 0.487 38.870 38.487 -0.173 0.000 1.215 278 N HN 0.320 nan 8.380 nan 0.000 0.500 279 H N 2.163 121.056 119.070 -0.295 0.000 2.456 279 H HA 0.107 4.670 4.556 0.012 0.000 0.296 279 H C 1.630 176.618 175.328 -0.565 0.000 1.079 279 H CA 0.919 56.663 56.048 -0.508 0.000 1.322 279 H CB 0.089 29.452 29.762 -0.665 0.000 1.388 279 H HN 0.412 nan 8.280 nan 0.000 0.538 280 R N 0.699 120.774 120.500 -0.708 0.000 2.083 280 R HA -0.105 4.242 4.340 0.013 0.000 0.237 280 R C 2.226 178.368 176.300 -0.265 0.000 1.137 280 R CA 1.682 57.509 56.100 -0.456 0.000 0.951 280 R CB -0.258 29.788 30.300 -0.424 0.000 0.851 280 R HN 0.340 nan 8.270 nan 0.000 0.434 281 K N 0.593 120.861 120.400 -0.219 0.000 2.147 281 K HA -0.049 4.278 4.320 0.013 0.000 0.205 281 K C 1.582 178.131 176.600 -0.085 0.000 1.049 281 K CA 1.411 57.623 56.287 -0.124 0.000 0.936 281 K CB -0.284 32.154 32.500 -0.104 0.000 0.722 281 K HN 0.221 nan 8.250 nan 0.000 0.446 282 L N -1.144 120.016 121.223 -0.106 0.000 2.275 282 L HA 0.091 4.438 4.340 0.013 0.000 0.215 282 L C 1.290 178.200 176.870 0.066 0.000 1.119 282 L CA 0.811 55.647 54.840 -0.008 0.000 0.790 282 L CB -0.331 41.763 42.059 0.058 0.000 0.919 282 L HN 0.582 nan 8.230 nan 0.000 0.443 283 G N -1.048 107.747 108.800 -0.008 0.000 2.148 283 G HA2 -0.234 3.734 3.960 0.013 0.000 0.157 283 G HA3 -0.234 3.734 3.960 0.013 0.000 0.157 283 G C -0.145 174.842 174.900 0.144 0.000 1.012 283 G CA -0.107 45.039 45.100 0.076 0.000 0.677 283 G HN 0.390 nan 8.290 nan 0.000 0.506 284 Y N -1.345 118.965 120.300 0.016 0.000 2.677 284 Y HA 0.849 5.406 4.550 0.012 0.000 0.334 284 Y C -0.215 175.696 175.900 0.018 0.000 1.154 284 Y CA -1.322 56.768 58.100 -0.017 0.000 1.070 284 Y CB 1.469 39.882 38.460 -0.077 0.000 1.294 284 Y HN 0.963 nan 8.280 nan 0.000 0.475 285 V N -1.874 118.097 119.914 0.095 0.000 3.188 285 V HA 0.609 4.736 4.120 0.013 0.000 0.305 285 V C -1.907 174.132 176.094 -0.092 0.000 1.232 285 V CA -1.448 60.873 62.300 0.035 0.000 1.043 285 V CB 1.780 33.635 31.823 0.052 0.000 1.068 285 V HN 0.873 nan 8.190 nan 0.000 0.439 286 Y N 1.322 121.649 120.300 0.045 0.000 2.342 286 Y HA 0.437 4.995 4.550 0.013 0.000 0.334 286 Y C 1.393 177.327 175.900 0.056 0.000 1.067 286 Y CA -0.030 58.080 58.100 0.016 0.000 1.128 286 Y CB 1.547 39.893 38.460 -0.190 0.000 1.200 286 Y HN 0.930 nan 8.280 nan 0.000 0.464 287 D N 2.288 122.859 120.400 0.285 0.000 2.190 287 D HA -0.208 4.439 4.640 0.013 0.000 0.200 287 D C 0.723 177.136 176.300 0.188 0.000 0.992 287 D CA 1.422 55.558 54.000 0.226 0.000 0.854 287 D CB -0.478 40.488 40.800 0.275 0.000 0.936 287 D HN 0.656 nan 8.370 nan 0.000 0.462 288 I N 0.000 120.679 120.570 0.181 0.000 2.984 288 I HA 0.000 4.178 4.170 0.013 0.000 0.288 288 I CA 0.000 61.359 61.300 0.099 0.000 1.566 288 I CB 0.000 38.025 38.000 0.042 0.000 1.214 288 I HN 0.000 nan 8.210 nan 0.000 0.494