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 2jj2_1_E DATA FIRST_RESID 9 DATA SEQUENCE TTGRIVAVIG AVVDVQFDEG LPPILNALEV QGRETRLVLE VAQHLGESTV DATA SEQUENCE RTIAMDGTEG LVRGQKVLDS GAPIRIPVGP ETLGRIMNVI GEPIDERGPI DATA SEQUENCE KTKQFAAIHA EAPEFVEMSV EQEILVTGIK VVDLLAPYAK GGKIGLFGGA DATA SEQUENCE GVGKTVLIME LINNVAKAHG GYSVFAGVGE RTREGNDLYH EMIESGVINL DATA SEQUENCE KDATSKVALV YGQMNEPPGA RARVALTGLT VAEYFRDQEG QDVLLFIDNI DATA SEQUENCE FRFTQAGSEV SALLGRIPSA VGYQPTLATD MGTMQERITT TKKGSITSVQ DATA SEQUENCE AIYVPADDLT DPAPATTFAH LDATTVLSRA IAELGIYPAV DPLDSTSRIM DATA SEQUENCE DPNIVGSEHY DVARGVQKIL QDYKSLQDII AILGMDELSE EDKLTVSRAR DATA SEQUENCE KIQRFLSQPF QVAEVFTGHL GKLVPLKETI KGFQQILAGE YDHLPEQAFY DATA SEQUENCE MVGPIEEAVA KADKLA 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.831 174.700 0.219 0.000 1.109 9 T CA 0.000 62.172 62.100 0.120 0.000 1.349 9 T CB 0.000 68.949 68.868 0.135 0.000 0.612 10 T N 0.434 115.108 114.554 0.199 0.000 2.824 10 T HA 0.762 5.119 4.350 0.012 0.000 0.282 10 T C 0.205 174.855 174.700 -0.083 0.000 0.993 10 T CA -0.245 61.917 62.100 0.104 0.000 0.967 10 T CB 1.369 70.251 68.868 0.022 0.000 0.960 10 T HN 1.071 nan 8.240 nan 0.000 0.441 11 G N 2.071 110.553 108.800 -0.530 0.000 2.644 11 G HA2 0.758 4.726 3.960 0.012 0.000 0.307 11 G HA3 0.758 4.726 3.960 0.012 0.000 0.307 11 G C -1.088 173.471 174.900 -0.568 0.000 1.250 11 G CA -0.912 43.545 45.100 -1.072 0.000 0.996 11 G HN 0.593 nan 8.290 nan 0.000 0.489 12 R N -0.706 119.521 120.500 -0.454 0.000 2.711 12 R HA 0.444 4.791 4.340 0.012 0.000 0.284 12 R C -0.309 175.864 176.300 -0.212 0.000 0.968 12 R CA -0.762 55.187 56.100 -0.252 0.000 0.924 12 R CB 2.393 32.594 30.300 -0.166 0.000 1.162 12 R HN 0.372 nan 8.270 nan 0.000 0.465 13 I N 3.034 123.521 120.570 -0.138 0.000 2.533 13 I HA -0.062 4.115 4.170 0.012 0.000 0.284 13 I C 1.404 177.476 176.117 -0.074 0.000 1.109 13 I CA 0.089 61.333 61.300 -0.093 0.000 1.412 13 I CB 0.932 38.895 38.000 -0.062 0.000 1.396 13 I HN 0.580 nan 8.210 nan 0.000 0.543 14 V N 3.000 122.878 119.914 -0.060 0.000 3.523 14 V HA 0.552 4.679 4.120 0.012 0.000 0.255 14 V C 0.611 176.688 176.094 -0.028 0.000 1.226 14 V CA 0.337 62.611 62.300 -0.043 0.000 1.092 14 V CB 0.165 31.964 31.823 -0.040 0.000 0.817 14 V HN 0.719 nan 8.190 nan 0.000 0.458 15 A N -0.132 122.673 122.820 -0.024 0.000 2.547 15 A HA 0.810 5.137 4.320 0.012 0.000 0.297 15 A C -1.253 176.324 177.584 -0.012 0.000 1.056 15 A CA -0.400 51.628 52.037 -0.015 0.000 0.688 15 A CB 2.244 21.238 19.000 -0.010 0.000 1.282 15 A HN 0.494 nan 8.150 nan 0.000 0.400 16 V N 2.858 122.766 119.914 -0.010 0.000 2.482 16 V HA 0.494 4.622 4.120 0.012 0.000 0.295 16 V C -0.758 175.333 176.094 -0.005 0.000 1.026 16 V CA -0.077 62.219 62.300 -0.007 0.000 0.856 16 V CB 1.319 33.138 31.823 -0.008 0.000 1.001 16 V HN 0.715 nan 8.190 nan 0.000 0.424 17 I N 4.553 125.122 120.570 -0.002 0.000 2.563 17 I HA 0.588 4.765 4.170 0.012 0.000 0.276 17 I C 1.071 177.187 176.117 -0.001 0.000 1.074 17 I CA -0.103 61.196 61.300 -0.002 0.000 1.124 17 I CB 1.195 39.194 38.000 -0.002 0.000 1.225 17 I HN 0.837 nan 8.210 nan 0.000 0.482 18 G N 4.637 113.436 108.800 -0.002 0.000 2.622 18 G HA2 -0.374 3.593 3.960 0.012 0.000 0.307 18 G HA3 -0.374 3.593 3.960 0.012 0.000 0.307 18 G C 0.820 175.721 174.900 0.001 0.000 1.226 18 G CA 0.520 45.620 45.100 -0.001 0.000 0.997 18 G HN 0.818 nan 8.290 nan 0.000 0.551 19 A N -0.603 122.217 122.820 0.002 0.000 2.302 19 A HA 0.587 4.914 4.320 0.012 0.000 0.219 19 A C 0.695 178.283 177.584 0.007 0.000 1.243 19 A CA 1.332 53.372 52.037 0.005 0.000 0.856 19 A CB -0.049 18.953 19.000 0.004 0.000 0.893 19 A HN 1.377 nan 8.150 nan 0.000 0.491 20 V N 0.888 120.805 119.914 0.006 0.000 2.417 20 V HA 0.424 4.551 4.120 0.012 0.000 0.291 20 V C -0.598 175.500 176.094 0.008 0.000 1.024 20 V CA -0.466 61.839 62.300 0.008 0.000 0.861 20 V CB 1.503 33.330 31.823 0.006 0.000 0.985 20 V HN 0.098 nan 8.190 nan 0.000 0.436 21 V N 3.560 123.481 119.914 0.012 0.000 2.588 21 V HA 0.515 4.643 4.120 0.012 0.000 0.304 21 V C -0.926 175.175 176.094 0.012 0.000 1.042 21 V CA -0.810 61.495 62.300 0.008 0.000 0.877 21 V CB 2.136 33.964 31.823 0.009 0.000 0.996 21 V HN 0.772 nan 8.190 nan 0.000 0.425 22 D N 3.232 123.634 120.400 0.003 0.000 2.233 22 D HA 0.558 5.206 4.640 0.012 0.000 0.240 22 D C -0.526 175.766 176.300 -0.013 0.000 1.074 22 D CA -0.056 53.947 54.000 0.004 0.000 0.838 22 D CB 2.204 43.005 40.800 0.001 0.000 1.124 22 D HN 0.294 nan 8.370 nan 0.000 0.475 23 V N 2.392 122.308 119.914 0.003 0.000 2.495 23 V HA 0.321 4.448 4.120 0.012 0.000 0.298 23 V C 0.013 176.076 176.094 -0.051 0.000 1.031 23 V CA -0.896 61.365 62.300 -0.065 0.000 0.871 23 V CB 1.929 33.719 31.823 -0.056 0.000 0.988 23 V HN 0.386 nan 8.190 nan 0.000 0.432 24 Q N 2.941 122.640 119.800 -0.169 0.000 2.290 24 Q HA 0.598 4.945 4.340 0.012 0.000 0.259 24 Q C -1.838 174.016 176.000 -0.244 0.000 0.941 24 Q CA -0.451 55.293 55.803 -0.097 0.000 0.912 24 Q CB 1.322 30.015 28.738 -0.075 0.000 1.244 24 Q HN 0.649 nan 8.270 nan 0.000 0.441 25 F N 1.785 121.704 119.950 -0.052 0.000 2.480 25 F HA 0.249 4.780 4.527 0.006 0.000 0.329 25 F C 0.917 176.696 175.800 -0.035 0.000 1.091 25 F CA -0.643 57.331 58.000 -0.043 0.000 0.972 25 F CB 1.589 40.558 39.000 -0.052 0.000 1.150 25 F HN 0.599 nan 8.300 nan 0.000 0.467 26 D N 0.627 121.107 120.400 0.133 0.000 2.194 26 D HA -0.047 4.600 4.640 0.012 0.000 0.204 26 D C 1.100 177.446 176.300 0.075 0.000 0.964 26 D CA 1.200 55.243 54.000 0.072 0.000 0.846 26 D CB 0.436 41.257 40.800 0.035 0.000 0.962 26 D HN 0.502 nan 8.370 nan 0.000 0.490 27 E N 0.392 120.652 120.200 0.099 0.000 3.686 27 E HA 0.320 4.678 4.350 0.012 0.000 0.357 27 E C 0.844 177.467 176.600 0.039 0.000 0.562 27 E CA -0.335 56.100 56.400 0.058 0.000 2.008 27 E CB -0.807 28.920 29.700 0.046 0.000 2.161 27 E HN -0.024 nan 8.360 nan 0.000 0.464 28 G N 1.370 110.174 108.800 0.006 0.000 2.398 28 G HA2 0.359 4.326 3.960 0.012 0.000 0.246 28 G HA3 0.359 4.326 3.960 0.012 0.000 0.246 28 G C -0.089 174.728 174.900 -0.138 0.000 1.289 28 G CA -0.238 44.837 45.100 -0.042 0.000 0.869 28 G HN 0.048 nan 8.290 nan 0.000 0.543 29 L N 3.833 124.962 121.223 -0.156 0.000 2.350 29 L HA 0.290 4.637 4.340 0.012 0.000 0.275 29 L C -1.537 175.143 176.870 -0.316 0.000 1.099 29 L CA -1.745 52.902 54.840 -0.322 0.000 0.808 29 L CB 1.613 43.510 42.059 -0.270 0.000 1.149 29 L HN 0.383 nan 8.230 nan 0.000 0.442 30 P HA 0.164 nan 4.420 nan 0.000 0.271 30 P C -2.577 174.712 177.300 -0.020 0.000 1.220 30 P CA -1.252 61.677 63.100 -0.285 0.000 0.768 30 P CB 0.175 31.651 31.700 -0.374 0.000 0.848 31 P HA 0.133 nan 4.420 nan 0.000 0.272 31 P C 0.505 177.853 177.300 0.080 0.000 1.240 31 P CA -0.172 62.981 63.100 0.089 0.000 0.791 31 P CB 0.720 32.408 31.700 -0.020 0.000 0.978 32 I N 1.689 122.264 120.570 0.008 0.000 2.880 32 I HA -0.161 4.016 4.170 0.012 0.000 0.296 32 I C 1.600 177.670 176.117 -0.079 0.000 1.220 32 I CA 0.625 61.913 61.300 -0.020 0.000 1.435 32 I CB -0.411 37.539 38.000 -0.084 0.000 1.339 32 I HN 0.439 nan 8.210 nan 0.000 0.583 33 L N 1.532 122.693 121.223 -0.103 0.000 4.892 33 L HA -0.250 4.097 4.340 0.012 0.000 0.403 33 L C 0.188 177.006 176.870 -0.085 0.000 0.913 33 L CA 0.095 54.813 54.840 -0.205 0.000 1.653 33 L CB -1.657 40.166 42.059 -0.393 0.000 1.780 33 L HN 0.706 nan 8.230 nan 0.000 0.597 34 N N 1.054 119.735 118.700 -0.032 0.000 2.479 34 N HA 0.502 5.249 4.740 0.012 0.000 0.257 34 N C 0.282 175.807 175.510 0.024 0.000 1.232 34 N CA 0.877 53.925 53.050 -0.003 0.000 0.920 34 N CB 0.870 39.343 38.487 -0.023 0.000 1.105 34 N HN 0.308 nan 8.380 nan 0.000 0.444 35 A N 2.098 124.942 122.820 0.040 0.000 2.310 35 A HA 0.621 4.948 4.320 0.012 0.000 0.299 35 A C -0.568 177.048 177.584 0.054 0.000 1.147 35 A CA -0.482 51.588 52.037 0.055 0.000 0.818 35 A CB 0.195 19.234 19.000 0.064 0.000 1.096 35 A HN 0.607 nan 8.150 nan 0.000 0.495 36 L N 2.121 123.385 121.223 0.068 0.000 2.385 36 L HA 0.438 4.785 4.340 0.012 0.000 0.273 36 L C -0.574 176.339 176.870 0.071 0.000 0.990 36 L CA -0.762 54.132 54.840 0.090 0.000 0.821 36 L CB 1.970 44.111 42.059 0.136 0.000 1.279 36 L HN 0.623 nan 8.230 nan 0.000 0.412 37 E N 3.258 123.497 120.200 0.066 0.000 2.115 37 E HA 0.289 4.646 4.350 0.012 0.000 0.282 37 E C -0.524 176.099 176.600 0.037 0.000 0.987 37 E CA -0.542 55.886 56.400 0.045 0.000 0.797 37 E CB 2.348 32.070 29.700 0.036 0.000 1.086 37 E HN 0.194 nan 8.360 nan 0.000 0.397 38 V N 3.881 123.810 119.914 0.026 0.000 2.614 38 V HA -0.008 4.120 4.120 0.012 0.000 0.291 38 V C 0.645 176.742 176.094 0.006 0.000 1.049 38 V CA -0.314 61.992 62.300 0.011 0.000 1.038 38 V CB 0.856 32.683 31.823 0.006 0.000 0.980 38 V HN 0.494 nan 8.190 nan 0.000 0.481 39 Q N 2.046 121.844 119.800 -0.003 0.000 2.205 39 Q HA 0.514 4.861 4.340 0.012 0.000 0.249 39 Q C 0.878 176.874 176.000 -0.007 0.000 0.948 39 Q CA 0.202 56.003 55.803 -0.004 0.000 0.895 39 Q CB 1.425 30.158 28.738 -0.008 0.000 1.249 39 Q HN 1.167 nan 8.270 nan 0.000 0.458 40 G N 1.674 110.471 108.800 -0.005 0.000 2.289 40 G HA2 -0.261 3.706 3.960 0.012 0.000 0.280 40 G HA3 -0.261 3.706 3.960 0.012 0.000 0.280 40 G C -0.214 174.684 174.900 -0.003 0.000 1.089 40 G CA 0.149 45.246 45.100 -0.005 0.000 0.939 40 G HN 0.400 nan 8.290 nan 0.000 0.499 41 R N -1.136 119.364 120.500 -0.000 0.000 2.808 41 R HA 0.436 4.783 4.340 0.012 0.000 0.272 41 R C 0.743 177.045 176.300 0.003 0.000 0.995 41 R CA -0.990 55.111 56.100 0.002 0.000 0.917 41 R CB 1.042 31.344 30.300 0.003 0.000 1.217 41 R HN 0.074 nan 8.270 nan 0.000 0.471 42 E N 0.549 120.751 120.200 0.003 0.000 2.047 42 E HA -0.073 4.284 4.350 0.012 0.000 0.191 42 E C 0.664 177.268 176.600 0.006 0.000 0.987 42 E CA 1.629 58.031 56.400 0.004 0.000 0.799 42 E CB 0.086 29.788 29.700 0.004 0.000 0.752 42 E HN 0.682 nan 8.360 nan 0.000 0.449 43 T N -1.311 113.248 114.554 0.007 0.000 2.940 43 T HA 0.561 4.918 4.350 0.012 0.000 0.288 43 T C 0.166 174.873 174.700 0.012 0.000 1.045 43 T CA -0.937 61.169 62.100 0.009 0.000 1.018 43 T CB 1.957 70.831 68.868 0.010 0.000 1.151 43 T HN -0.177 nan 8.240 nan 0.000 0.529 44 R N 0.314 120.823 120.500 0.015 0.000 2.442 44 R HA 0.392 4.739 4.340 0.012 0.000 0.291 44 R C -0.961 175.350 176.300 0.020 0.000 1.069 44 R CA -0.617 55.494 56.100 0.018 0.000 1.022 44 R CB 0.204 30.518 30.300 0.023 0.000 0.976 44 R HN 0.421 nan 8.270 nan 0.000 0.443 45 L N 4.739 125.974 121.223 0.021 0.000 2.366 45 L HA 0.284 4.631 4.340 0.012 0.000 0.266 45 L C -1.030 175.857 176.870 0.029 0.000 1.010 45 L CA -0.524 54.330 54.840 0.022 0.000 0.879 45 L CB 1.632 43.701 42.059 0.016 0.000 1.228 45 L HN 0.271 nan 8.230 nan 0.000 0.439 46 V N 5.906 125.840 119.914 0.034 0.000 2.546 46 V HA 0.420 4.548 4.120 0.012 0.000 0.284 46 V C 0.155 176.276 176.094 0.045 0.000 1.050 46 V CA -0.404 61.921 62.300 0.043 0.000 0.981 46 V CB 1.484 33.335 31.823 0.048 0.000 0.990 46 V HN 0.551 nan 8.190 nan 0.000 0.474 47 L N 4.349 125.603 121.223 0.051 0.000 2.341 47 L HA 0.595 4.942 4.340 0.012 0.000 0.278 47 L C -0.113 176.793 176.870 0.060 0.000 1.005 47 L CA -0.376 54.495 54.840 0.053 0.000 0.818 47 L CB 1.971 44.063 42.059 0.055 0.000 1.259 47 L HN 0.628 nan 8.230 nan 0.000 0.418 48 E N 2.500 122.734 120.200 0.057 0.000 2.134 48 E HA 0.327 4.684 4.350 0.012 0.000 0.278 48 E C -0.941 175.684 176.600 0.042 0.000 0.959 48 E CA -0.791 55.641 56.400 0.054 0.000 0.783 48 E CB 1.808 31.550 29.700 0.071 0.000 1.095 48 E HN 0.341 nan 8.360 nan 0.000 0.399 49 V N 4.255 124.191 119.914 0.036 0.000 2.557 49 V HA 0.005 4.132 4.120 0.012 0.000 0.301 49 V C 0.937 177.049 176.094 0.031 0.000 1.026 49 V CA 1.079 63.406 62.300 0.045 0.000 1.137 49 V CB 0.675 32.529 31.823 0.052 0.000 0.917 49 V HN 0.886 nan 8.190 nan 0.000 0.484 50 A N 4.289 127.136 122.820 0.045 0.000 2.026 50 A HA 0.327 4.655 4.320 0.012 0.000 0.201 50 A C 0.711 178.322 177.584 0.046 0.000 1.318 50 A CA 0.181 52.234 52.037 0.027 0.000 0.857 50 A CB 0.370 19.383 19.000 0.022 0.000 0.939 50 A HN 0.769 nan 8.150 nan 0.000 0.476 51 Q N -0.820 119.032 119.800 0.088 0.000 2.416 51 Q HA 0.411 4.758 4.340 0.012 0.000 0.281 51 Q C -1.597 174.545 176.000 0.237 0.000 1.067 51 Q CA -0.594 55.280 55.803 0.118 0.000 0.809 51 Q CB 1.853 30.632 28.738 0.068 0.000 1.418 51 Q HN 0.583 nan 8.270 nan 0.000 0.411 52 H N 1.861 120.928 119.070 -0.004 0.000 2.640 52 H HA 0.224 4.782 4.556 0.002 0.000 0.297 52 H C 0.399 175.731 175.328 0.007 0.000 1.073 52 H CA -0.231 55.818 56.048 0.002 0.000 1.305 52 H CB 1.018 30.776 29.762 -0.008 0.000 1.404 52 H HN 0.449 nan 8.280 nan 0.000 0.459 53 L N 2.909 124.182 121.223 0.084 0.000 2.554 53 L HA 0.124 4.471 4.340 0.012 0.000 0.226 53 L C 1.254 178.151 176.870 0.045 0.000 1.137 53 L CA 0.430 55.301 54.840 0.053 0.000 0.863 53 L CB -0.106 41.972 42.059 0.031 0.000 0.985 53 L HN 0.900 nan 8.230 nan 0.000 0.451 54 G N 0.297 109.128 108.800 0.052 0.000 2.756 54 G HA2 -0.218 3.749 3.960 0.012 0.000 0.678 54 G HA3 -0.218 3.749 3.960 0.012 0.000 0.678 54 G C 0.059 174.972 174.900 0.022 0.000 1.349 54 G CA -0.366 44.757 45.100 0.039 0.000 0.847 54 G HN 0.351 nan 8.290 nan 0.000 0.548 55 E N -0.984 119.228 120.200 0.020 0.000 2.360 55 E HA -0.205 4.152 4.350 0.012 0.000 0.238 55 E C 1.105 177.713 176.600 0.014 0.000 1.186 55 E CA 1.149 57.558 56.400 0.014 0.000 0.719 55 E CB -1.496 28.210 29.700 0.010 0.000 1.236 55 E HN 2.001 nan 8.360 nan 0.000 0.386 56 S N -2.253 113.456 115.700 0.014 0.000 3.358 56 S HA -0.217 4.260 4.470 0.012 0.000 0.309 56 S C 0.212 174.832 174.600 0.034 0.000 1.247 56 S CA 1.517 59.730 58.200 0.022 0.000 0.961 56 S CB -0.988 62.236 63.200 0.041 0.000 1.074 56 S HN 0.455 nan 8.310 nan 0.000 0.625 57 T N 1.850 116.408 114.554 0.007 0.000 2.794 57 T HA 0.601 4.958 4.350 0.012 0.000 0.280 57 T C 0.284 174.971 174.700 -0.021 0.000 0.987 57 T CA -0.342 61.766 62.100 0.013 0.000 0.993 57 T CB 1.719 70.591 68.868 0.007 0.000 0.939 57 T HN 0.470 nan 8.240 nan 0.000 0.449 58 V N 1.576 121.494 119.914 0.008 0.000 2.581 58 V HA 0.724 4.851 4.120 0.012 0.000 0.303 58 V C -0.141 175.974 176.094 0.035 0.000 1.041 58 V CA -1.400 60.890 62.300 -0.016 0.000 0.907 58 V CB 1.552 33.346 31.823 -0.048 0.000 0.994 58 V HN 0.841 nan 8.190 nan 0.000 0.442 59 R N 2.529 123.054 120.500 0.042 0.000 2.265 59 R HA 0.673 5.021 4.340 0.012 0.000 0.319 59 R C 0.005 176.333 176.300 0.046 0.000 1.006 59 R CA 0.260 56.384 56.100 0.040 0.000 0.880 59 R CB 1.279 31.600 30.300 0.035 0.000 1.077 59 R HN 1.146 nan 8.270 nan 0.000 0.454 60 T N 2.083 116.662 114.554 0.042 0.000 2.932 60 T HA 0.544 4.902 4.350 0.012 0.000 0.289 60 T C 0.194 174.913 174.700 0.032 0.000 1.039 60 T CA -1.037 61.089 62.100 0.043 0.000 1.024 60 T CB 1.114 70.015 68.868 0.054 0.000 1.090 60 T HN 0.578 nan 8.240 nan 0.000 0.496 61 I N 0.100 120.690 120.570 0.033 0.000 2.362 61 I HA 0.780 4.957 4.170 0.012 0.000 0.289 61 I C 0.253 176.390 176.117 0.032 0.000 0.994 61 I CA -1.428 59.889 61.300 0.028 0.000 1.158 61 I CB 1.095 39.109 38.000 0.025 0.000 1.315 61 I HN 0.855 nan 8.210 nan 0.000 0.451 62 A N 7.075 129.911 122.820 0.026 0.000 2.477 62 A HA 0.402 4.729 4.320 0.012 0.000 0.246 62 A C 0.940 178.541 177.584 0.028 0.000 1.078 62 A CA -0.362 51.691 52.037 0.026 0.000 0.770 62 A CB 0.461 19.472 19.000 0.019 0.000 1.011 62 A HN 0.873 nan 8.150 nan 0.000 0.494 63 M N 0.721 120.340 119.600 0.032 0.000 2.556 63 M HA 0.159 4.646 4.480 0.012 0.000 0.245 63 M C 0.031 176.347 176.300 0.027 0.000 1.128 63 M CA 0.691 56.011 55.300 0.033 0.000 1.069 63 M CB -1.060 31.564 32.600 0.040 0.000 1.469 63 M HN 0.790 nan 8.290 nan 0.000 0.494 64 D N -1.128 119.285 120.400 0.022 0.000 2.812 64 D HA 0.486 5.133 4.640 0.012 0.000 0.318 64 D C -0.498 175.811 176.300 0.014 0.000 1.234 64 D CA -0.221 53.790 54.000 0.018 0.000 0.989 64 D CB 1.070 41.881 40.800 0.018 0.000 1.442 64 D HN 0.092 nan 8.370 nan 0.000 0.537 65 G N -0.931 107.875 108.800 0.011 0.000 2.484 65 G HA2 0.332 4.299 3.960 0.012 0.000 0.235 65 G HA3 0.332 4.299 3.960 0.012 0.000 0.235 65 G C 0.786 175.690 174.900 0.007 0.000 1.282 65 G CA 0.626 45.731 45.100 0.008 0.000 0.857 65 G HN 0.404 nan 8.290 nan 0.000 0.571 66 T N -1.312 113.245 114.554 0.005 0.000 3.092 66 T HA 0.151 4.508 4.350 0.012 0.000 0.258 66 T C 0.756 175.456 174.700 0.001 0.000 1.031 66 T CA -0.005 62.096 62.100 0.003 0.000 0.925 66 T CB 0.028 68.897 68.868 0.002 0.000 1.036 66 T HN 0.667 nan 8.240 nan 0.000 0.544 67 E N 1.943 122.144 120.200 0.001 0.000 2.529 67 E HA 0.235 4.593 4.350 0.012 0.000 0.259 67 E C 1.147 177.747 176.600 -0.001 0.000 0.966 67 E CA 0.898 57.298 56.400 -0.000 0.000 0.937 67 E CB -0.023 29.677 29.700 0.001 0.000 0.923 67 E HN 0.519 nan 8.360 nan 0.000 0.468 68 G N 2.900 111.699 108.800 -0.003 0.000 2.217 68 G HA2 -0.265 3.702 3.960 0.012 0.000 0.246 68 G HA3 -0.265 3.702 3.960 0.012 0.000 0.246 68 G C 0.301 175.197 174.900 -0.006 0.000 0.990 68 G CA 0.111 45.209 45.100 -0.004 0.000 0.627 68 G HN 0.493 nan 8.290 nan 0.000 0.522 69 L N 1.239 122.458 121.223 -0.007 0.000 2.416 69 L HA 0.487 4.834 4.340 0.012 0.000 0.272 69 L C 0.690 177.552 176.870 -0.014 0.000 1.161 69 L CA -0.443 54.391 54.840 -0.011 0.000 0.845 69 L CB 1.235 43.288 42.059 -0.010 0.000 1.119 69 L HN 0.000 nan 8.230 nan 0.000 0.464 70 V N 3.470 123.373 119.914 -0.018 0.000 2.581 70 V HA 0.350 4.477 4.120 0.012 0.000 0.303 70 V C 0.245 176.323 176.094 -0.027 0.000 1.041 70 V CA -0.934 61.354 62.300 -0.020 0.000 0.907 70 V CB 1.755 33.566 31.823 -0.020 0.000 0.994 70 V HN 0.663 nan 8.190 nan 0.000 0.442 71 R N 2.443 122.927 120.500 -0.026 0.000 2.458 71 R HA 0.411 4.758 4.340 0.012 0.000 0.303 71 R C 1.238 177.515 176.300 -0.039 0.000 1.013 71 R CA 1.049 57.129 56.100 -0.033 0.000 1.026 71 R CB 0.018 30.301 30.300 -0.028 0.000 0.948 71 R HN 1.174 nan 8.270 nan 0.000 0.417 72 G N 2.031 110.800 108.800 -0.052 0.000 2.278 72 G HA2 -0.279 3.688 3.960 0.012 0.000 0.210 72 G HA3 -0.279 3.688 3.960 0.012 0.000 0.210 72 G C 0.178 175.041 174.900 -0.063 0.000 1.000 72 G CA -0.358 44.708 45.100 -0.057 0.000 0.635 72 G HN 0.576 nan 8.290 nan 0.000 0.495 73 Q N 1.736 121.503 119.800 -0.054 0.000 2.283 73 Q HA 0.315 4.662 4.340 0.012 0.000 0.301 73 Q C 0.352 176.309 176.000 -0.071 0.000 1.063 73 Q CA 0.518 56.291 55.803 -0.051 0.000 0.952 73 Q CB 0.279 28.994 28.738 -0.038 0.000 1.166 73 Q HN 0.465 nan 8.270 nan 0.000 0.381 74 K N 1.939 122.301 120.400 -0.063 0.000 2.326 74 K HA 0.306 4.633 4.320 0.012 0.000 0.275 74 K C -1.067 175.492 176.600 -0.070 0.000 1.018 74 K CA -0.342 55.898 56.287 -0.078 0.000 0.962 74 K CB 1.113 33.581 32.500 -0.053 0.000 0.953 74 K HN 0.324 nan 8.250 nan 0.000 0.475 75 V N 4.103 123.958 119.914 -0.099 0.000 2.569 75 V HA 0.169 4.296 4.120 0.012 0.000 0.301 75 V C -0.760 175.353 176.094 0.031 0.000 1.044 75 V CA -0.922 61.350 62.300 -0.046 0.000 0.874 75 V CB 1.758 33.537 31.823 -0.073 0.000 1.002 75 V HN 0.615 nan 8.190 nan 0.000 0.424 76 L N 4.161 125.432 121.223 0.079 0.000 2.265 76 L HA 0.522 4.870 4.340 0.012 0.000 0.288 76 L C -0.202 176.763 176.870 0.159 0.000 1.058 76 L CA -0.001 54.910 54.840 0.117 0.000 0.809 76 L CB 1.423 43.518 42.059 0.060 0.000 1.179 76 L HN 0.797 nan 8.230 nan 0.000 0.429 77 D N 2.575 123.099 120.400 0.206 0.000 2.371 77 D HA -0.006 4.642 4.640 0.012 0.000 0.256 77 D C 1.244 177.566 176.300 0.036 0.000 1.193 77 D CA 0.164 54.218 54.000 0.090 0.000 0.881 77 D CB 1.355 42.119 40.800 -0.059 0.000 1.143 77 D HN 0.596 nan 8.370 nan 0.000 0.473 78 S N 2.916 118.631 115.700 0.025 0.000 2.453 78 S HA 0.070 4.547 4.470 0.012 0.000 0.231 78 S C 1.770 176.365 174.600 -0.009 0.000 1.005 78 S CA 0.821 59.027 58.200 0.010 0.000 0.949 78 S CB -0.261 62.949 63.200 0.017 0.000 0.774 78 S HN 0.986 nan 8.310 nan 0.000 0.510 79 G N 0.417 109.206 108.800 -0.019 0.000 2.234 79 G HA2 0.043 4.010 3.960 0.012 0.000 0.235 79 G HA3 0.043 4.010 3.960 0.012 0.000 0.235 79 G C 0.173 175.061 174.900 -0.019 0.000 0.997 79 G CA -0.104 44.980 45.100 -0.028 0.000 0.623 79 G HN 1.508 nan 8.290 nan 0.000 0.514 80 A N -0.307 122.510 122.820 -0.005 0.000 2.564 80 A HA 0.960 5.287 4.320 0.012 0.000 0.288 80 A C -2.707 174.895 177.584 0.030 0.000 1.164 80 A CA -0.797 51.247 52.037 0.011 0.000 0.712 80 A CB 0.974 19.984 19.000 0.018 0.000 1.303 80 A HN 0.087 nan 8.150 nan 0.000 0.418 81 P HA 0.185 nan 4.420 nan 0.000 0.281 81 P C -0.416 176.948 177.300 0.107 0.000 1.274 81 P CA -0.146 63.014 63.100 0.099 0.000 0.794 81 P CB 0.163 31.964 31.700 0.169 0.000 1.201 82 I N 0.628 121.282 120.570 0.140 0.000 2.662 82 I HA -0.019 4.158 4.170 0.012 0.000 0.285 82 I C 1.056 177.231 176.117 0.097 0.000 1.161 82 I CA 0.722 62.085 61.300 0.106 0.000 1.415 82 I CB -0.214 37.843 38.000 0.096 0.000 1.385 82 I HN 0.055 nan 8.210 nan 0.000 0.552 83 R N 7.612 128.180 120.500 0.114 0.000 2.445 83 R HA 0.692 5.039 4.340 0.012 0.000 0.308 83 R C -0.813 175.602 176.300 0.192 0.000 0.961 83 R CA -0.918 55.276 56.100 0.156 0.000 0.862 83 R CB 1.863 32.280 30.300 0.194 0.000 1.144 83 R HN 0.544 nan 8.270 nan 0.000 0.447 84 I N -1.139 119.483 120.570 0.086 0.000 2.740 84 I HA 0.553 4.730 4.170 0.012 0.000 0.303 84 I C -2.708 173.210 176.117 -0.332 0.000 1.044 84 I CA -3.349 57.914 61.300 -0.063 0.000 1.064 84 I CB 1.863 39.819 38.000 -0.073 0.000 1.249 84 I HN 0.302 nan 8.210 nan 0.000 0.433 85 P HA 0.175 nan 4.420 nan 0.000 0.267 85 P C -0.725 176.289 177.300 -0.476 0.000 1.209 85 P CA -0.083 62.559 63.100 -0.762 0.000 0.763 85 P CB 0.582 31.924 31.700 -0.596 0.000 0.816 86 V N 1.264 120.880 119.914 -0.497 0.000 2.769 86 V HA 1.034 5.161 4.120 0.012 0.000 0.312 86 V C 0.134 175.699 176.094 -0.881 0.000 1.061 86 V CA -0.267 61.701 62.300 -0.553 0.000 0.931 86 V CB 1.484 33.066 31.823 -0.402 0.000 1.010 86 V HN 0.880 nan 8.190 nan 0.000 0.433 87 G N 3.314 111.392 108.800 -1.205 0.000 2.347 87 G HA2 0.187 4.154 3.960 0.012 0.000 0.341 87 G HA3 0.187 4.154 3.960 0.012 0.000 0.341 87 G C -2.907 171.712 174.900 -0.469 0.000 1.287 87 G CA -0.054 44.253 45.100 -1.322 0.000 0.984 87 G HN 0.559 nan 8.290 nan 0.000 0.526 88 P HA 0.075 nan 4.420 nan 0.000 0.228 88 P C 1.211 178.483 177.300 -0.047 0.000 1.151 88 P CA 1.262 64.415 63.100 0.088 0.000 0.770 88 P CB 0.159 31.940 31.700 0.136 0.000 0.786 89 E N -1.410 118.726 120.200 -0.106 0.000 2.358 89 E HA -0.074 4.283 4.350 0.012 0.000 0.195 89 E C 1.763 178.296 176.600 -0.111 0.000 1.010 89 E CA 1.209 57.547 56.400 -0.104 0.000 0.856 89 E CB -0.918 28.714 29.700 -0.113 0.000 0.795 89 E HN 0.355 nan 8.360 nan 0.000 0.504 90 T N -1.455 113.024 114.554 -0.125 0.000 3.085 90 T HA 0.070 4.428 4.350 0.012 0.000 0.263 90 T C 0.802 175.461 174.700 -0.069 0.000 1.127 90 T CA -0.050 61.984 62.100 -0.109 0.000 1.103 90 T CB -0.181 68.612 68.868 -0.125 0.000 0.921 90 T HN -0.035 nan 8.240 nan 0.000 0.510 91 L N 1.732 122.912 121.223 -0.073 0.000 2.455 91 L HA 0.454 4.801 4.340 0.012 0.000 0.272 91 L C 1.737 178.559 176.870 -0.081 0.000 1.174 91 L CA 0.708 55.483 54.840 -0.109 0.000 0.869 91 L CB 0.196 42.097 42.059 -0.262 0.000 1.130 91 L HN 0.523 nan 8.230 nan 0.000 0.474 92 G N 1.912 110.680 108.800 -0.053 0.000 2.212 92 G HA2 -0.234 3.733 3.960 0.012 0.000 0.266 92 G HA3 -0.234 3.733 3.960 0.012 0.000 0.266 92 G C 0.407 175.313 174.900 0.009 0.000 0.978 92 G CA -0.229 44.864 45.100 -0.013 0.000 0.632 92 G HN 0.483 nan 8.290 nan 0.000 0.537 93 R N 0.005 120.477 120.500 -0.046 0.000 2.536 93 R HA 0.693 5.040 4.340 0.012 0.000 0.279 93 R C 0.408 176.608 176.300 -0.167 0.000 1.001 93 R CA -0.859 55.188 56.100 -0.088 0.000 1.027 93 R CB 0.729 30.971 30.300 -0.096 0.000 1.096 93 R HN 0.337 nan 8.270 nan 0.000 0.502 94 I N 3.590 124.000 120.570 -0.266 0.000 2.339 94 I HA 0.370 4.547 4.170 0.012 0.000 0.290 94 I C 0.664 176.622 176.117 -0.264 0.000 0.994 94 I CA -0.574 60.494 61.300 -0.386 0.000 1.191 94 I CB 1.214 38.834 38.000 -0.632 0.000 1.343 94 I HN 0.396 nan 8.210 nan 0.000 0.458 95 M N 4.547 124.018 119.600 -0.214 0.000 2.724 95 M HA 0.611 5.099 4.480 0.012 0.000 0.310 95 M C -0.886 175.364 176.300 -0.084 0.000 1.217 95 M CA -0.703 54.518 55.300 -0.131 0.000 0.894 95 M CB 1.976 34.511 32.600 -0.107 0.000 1.719 95 M HN 0.512 nan 8.290 nan 0.000 0.479 96 N N 0.667 119.344 118.700 -0.038 0.000 2.620 96 N HA 0.231 4.979 4.740 0.012 0.000 0.307 96 N C 0.499 176.015 175.510 0.010 0.000 1.316 96 N CA -0.715 52.341 53.050 0.009 0.000 0.931 96 N CB 0.011 38.510 38.487 0.019 0.000 1.116 96 N HN 0.581 nan 8.380 nan 0.000 0.573 97 V N -0.472 119.458 119.914 0.026 0.000 2.407 97 V HA -0.101 4.026 4.120 0.012 0.000 0.248 97 V C 1.645 177.748 176.094 0.014 0.000 1.055 97 V CA 1.842 64.155 62.300 0.022 0.000 1.049 97 V CB -0.798 31.045 31.823 0.034 0.000 0.662 97 V HN 0.643 nan 8.190 nan 0.000 0.455 98 I N -2.456 118.125 120.570 0.019 0.000 3.861 98 I HA 0.525 4.702 4.170 0.012 0.000 0.329 98 I C 1.379 177.508 176.117 0.020 0.000 1.321 98 I CA 0.717 62.034 61.300 0.027 0.000 1.126 98 I CB -0.107 37.915 38.000 0.037 0.000 1.018 98 I HN 0.310 nan 8.210 nan 0.000 0.407 99 G N 0.932 109.727 108.800 -0.008 0.000 2.213 99 G HA2 -0.253 3.714 3.960 0.012 0.000 0.236 99 G HA3 -0.253 3.714 3.960 0.012 0.000 0.236 99 G C 0.029 174.901 174.900 -0.046 0.000 0.991 99 G CA -0.041 45.035 45.100 -0.040 0.000 0.629 99 G HN 0.590 nan 8.290 nan 0.000 0.517 100 E N 2.623 122.810 120.200 -0.020 0.000 2.414 100 E HA 0.299 4.656 4.350 0.012 0.000 0.263 100 E C -2.009 174.561 176.600 -0.050 0.000 1.000 100 E CA -1.029 55.357 56.400 -0.023 0.000 0.914 100 E CB 0.846 30.542 29.700 -0.007 0.000 0.948 100 E HN 0.277 nan 8.360 nan 0.000 0.444 101 P HA 0.000 nan 4.420 nan 0.000 0.271 101 P C 0.010 177.266 177.300 -0.073 0.000 1.216 101 P CA 0.451 63.503 63.100 -0.079 0.000 0.776 101 P CB 0.394 32.053 31.700 -0.069 0.000 0.881 102 I N -0.958 119.549 120.570 -0.105 0.000 3.994 102 I HA 0.252 4.429 4.170 0.012 0.000 0.323 102 I C 0.273 176.306 176.117 -0.140 0.000 1.501 102 I CA -0.291 60.954 61.300 -0.092 0.000 1.112 102 I CB 0.108 38.071 38.000 -0.061 0.000 1.254 102 I HN 0.015 nan 8.210 nan 0.000 0.495 103 D N 0.501 120.797 120.400 -0.172 0.000 2.369 103 D HA 0.019 4.667 4.640 0.012 0.000 0.211 103 D C 0.597 176.848 176.300 -0.082 0.000 1.077 103 D CA -0.023 53.851 54.000 -0.211 0.000 0.842 103 D CB -0.069 40.551 40.800 -0.300 0.000 0.947 103 D HN 0.481 nan 8.370 nan 0.000 0.509 104 E N -0.553 119.615 120.200 -0.054 0.000 2.883 104 E HA -0.254 4.103 4.350 0.012 0.000 0.271 104 E C 0.142 176.739 176.600 -0.005 0.000 1.049 104 E CA 0.428 56.818 56.400 -0.018 0.000 0.817 104 E CB -1.034 28.666 29.700 0.000 0.000 1.407 104 E HN 0.390 nan 8.360 nan 0.000 0.434 105 R N -0.023 120.469 120.500 -0.014 0.000 2.609 105 R HA 0.313 4.660 4.340 0.012 0.000 0.326 105 R C 0.899 177.193 176.300 -0.011 0.000 1.090 105 R CA 0.254 56.353 56.100 -0.002 0.000 1.072 105 R CB 0.911 31.214 30.300 0.005 0.000 1.330 105 R HN 0.288 nan 8.270 nan 0.000 0.572 106 G N 2.025 110.817 108.800 -0.014 0.000 2.693 106 G HA2 -0.246 3.721 3.960 0.012 0.000 0.226 106 G HA3 -0.246 3.721 3.960 0.012 0.000 0.226 106 G C -2.506 172.382 174.900 -0.021 0.000 1.354 106 G CA -1.165 43.927 45.100 -0.013 0.000 0.873 106 G HN 0.103 nan 8.290 nan 0.000 0.562 107 P HA 0.459 nan 4.420 nan 0.000 0.272 107 P C 0.037 177.315 177.300 -0.037 0.000 1.223 107 P CA -0.262 62.827 63.100 -0.018 0.000 0.784 107 P CB 0.392 32.091 31.700 -0.002 0.000 0.923 108 I N 2.134 122.669 120.570 -0.058 0.000 2.287 108 I HA 0.168 4.345 4.170 0.012 0.000 0.290 108 I C 0.624 176.681 176.117 -0.099 0.000 1.069 108 I CA -0.307 60.937 61.300 -0.093 0.000 1.237 108 I CB 0.221 38.139 38.000 -0.135 0.000 1.418 108 I HN 0.088 nan 8.210 nan 0.000 0.481 109 K N 5.594 125.949 120.400 -0.074 0.000 2.278 109 K HA 0.157 4.485 4.320 0.012 0.000 0.237 109 K C 0.161 176.715 176.600 -0.076 0.000 1.229 109 K CA -0.227 56.030 56.287 -0.050 0.000 1.155 109 K CB -0.154 32.331 32.500 -0.025 0.000 1.590 109 K HN 0.615 nan 8.250 nan 0.000 0.290 110 T N -2.010 112.468 114.554 -0.126 0.000 2.902 110 T HA 0.222 4.579 4.350 0.012 0.000 0.283 110 T C 0.991 175.655 174.700 -0.060 0.000 1.009 110 T CA -1.040 60.962 62.100 -0.162 0.000 1.051 110 T CB 1.657 70.330 68.868 -0.326 0.000 0.999 110 T HN 0.353 nan 8.240 nan 0.000 0.474 111 K N 1.136 121.517 120.400 -0.032 0.000 2.167 111 K HA 0.049 4.376 4.320 0.012 0.000 0.203 111 K C 0.294 176.958 176.600 0.106 0.000 1.052 111 K CA 0.517 56.834 56.287 0.049 0.000 0.956 111 K CB -0.136 32.389 32.500 0.042 0.000 0.735 111 K HN 0.480 nan 8.250 nan 0.000 0.451 112 Q N 0.162 119.978 119.800 0.027 0.000 2.226 112 Q HA 0.458 4.805 4.340 0.012 0.000 0.256 112 Q C -1.071 174.962 176.000 0.056 0.000 0.962 112 Q CA -0.475 55.381 55.803 0.088 0.000 0.887 112 Q CB 1.077 29.846 28.738 0.053 0.000 1.282 112 Q HN -0.005 nan 8.270 nan 0.000 0.449 113 F N 0.125 120.052 119.950 -0.038 0.000 2.561 113 F HA 0.834 5.368 4.527 0.011 0.000 0.321 113 F C -0.461 175.326 175.800 -0.021 0.000 1.065 113 F CA -0.944 57.032 58.000 -0.040 0.000 0.934 113 F CB 2.025 41.009 39.000 -0.027 0.000 1.215 113 F HN 0.551 nan 8.300 nan 0.000 0.471 114 A N 1.268 124.159 122.820 0.119 0.000 2.455 114 A HA 0.811 5.138 4.320 0.012 0.000 0.300 114 A C -1.172 176.453 177.584 0.069 0.000 1.040 114 A CA -0.697 51.387 52.037 0.078 0.000 0.697 114 A CB 0.964 19.984 19.000 0.033 0.000 1.265 114 A HN 1.032 nan 8.150 nan 0.000 0.407 115 A N 1.621 124.483 122.820 0.071 0.000 2.450 115 A HA 0.465 4.793 4.320 0.012 0.000 0.255 115 A C 1.058 178.665 177.584 0.038 0.000 1.096 115 A CA 0.226 52.305 52.037 0.071 0.000 0.778 115 A CB -0.465 18.584 19.000 0.081 0.000 1.031 115 A HN 1.729 nan 8.150 nan 0.000 0.494 116 I N -0.488 120.090 120.570 0.013 0.000 2.928 116 I HA 0.051 4.228 4.170 0.012 0.000 0.266 116 I C 0.269 176.255 176.117 -0.219 0.000 1.234 116 I CA 0.453 61.691 61.300 -0.104 0.000 1.483 116 I CB -0.269 37.642 38.000 -0.148 0.000 1.097 116 I HN 0.522 nan 8.210 nan 0.000 0.455 117 H N 2.601 121.683 119.070 0.020 0.000 2.519 117 H HA 0.782 5.347 4.556 0.014 0.000 0.316 117 H C -0.509 174.827 175.328 0.013 0.000 1.065 117 H CA -0.243 55.816 56.048 0.018 0.000 1.264 117 H CB 1.492 31.265 29.762 0.020 0.000 1.413 117 H HN 0.415 nan 8.280 nan 0.000 0.465 118 A N 3.500 126.379 122.820 0.097 0.000 2.572 118 A HA 0.382 4.709 4.320 0.012 0.000 0.295 118 A C -0.417 177.198 177.584 0.051 0.000 1.072 118 A CA -0.861 51.212 52.037 0.061 0.000 0.691 118 A CB 1.868 20.887 19.000 0.031 0.000 1.291 118 A HN 0.689 nan 8.150 nan 0.000 0.404 119 E N 0.698 120.922 120.200 0.040 0.000 2.349 119 E HA 0.497 4.854 4.350 0.012 0.000 0.262 119 E C 0.469 177.083 176.600 0.024 0.000 1.088 119 E CA -0.220 56.201 56.400 0.034 0.000 0.899 119 E CB 1.281 31.000 29.700 0.031 0.000 1.044 119 E HN 0.875 nan 8.360 nan 0.000 0.420 120 A N 3.368 126.203 122.820 0.024 0.000 2.483 120 A HA 0.162 4.489 4.320 0.012 0.000 0.238 120 A C -2.106 175.489 177.584 0.019 0.000 1.070 120 A CA -1.020 51.027 52.037 0.017 0.000 0.770 120 A CB -0.487 18.528 19.000 0.025 0.000 1.008 120 A HN 0.342 nan 8.150 nan 0.000 0.497 121 P HA 0.022 nan 4.420 nan 0.000 0.261 121 P C -0.044 177.271 177.300 0.024 0.000 1.173 121 P CA 0.382 63.485 63.100 0.006 0.000 0.760 121 P CB 0.361 32.054 31.700 -0.012 0.000 0.783 122 E N 1.983 122.204 120.200 0.034 0.000 2.425 122 E HA -0.053 4.304 4.350 0.012 0.000 0.258 122 E C 0.915 177.571 176.600 0.094 0.000 1.151 122 E CA -0.082 56.362 56.400 0.074 0.000 0.958 122 E CB 0.114 29.856 29.700 0.070 0.000 0.968 122 E HN 0.420 nan 8.360 nan 0.000 0.451 123 F N 1.945 121.894 119.950 -0.001 0.000 2.154 123 F HA -0.259 4.275 4.527 0.012 0.000 0.301 123 F C 1.936 177.734 175.800 -0.002 0.000 1.087 123 F CA 1.940 59.939 58.000 -0.001 0.000 1.274 123 F CB -0.102 38.897 39.000 -0.001 0.000 1.009 123 F HN 0.295 nan 8.300 nan 0.000 0.485 124 V N -2.004 117.975 119.914 0.107 0.000 2.759 124 V HA -0.170 3.958 4.120 0.012 0.000 0.256 124 V C 1.522 177.573 176.094 -0.072 0.000 1.080 124 V CA 1.936 64.239 62.300 0.005 0.000 1.101 124 V CB -0.994 30.874 31.823 0.076 0.000 0.698 124 V HN 0.444 nan 8.190 nan 0.000 0.477 125 E N 0.328 120.494 120.200 -0.057 0.000 2.502 125 E HA 0.155 4.512 4.350 0.012 0.000 0.194 125 E C 0.413 176.957 176.600 -0.093 0.000 1.062 125 E CA -0.073 56.293 56.400 -0.057 0.000 0.867 125 E CB -0.014 29.669 29.700 -0.027 0.000 0.888 125 E HN 0.502 nan 8.360 nan 0.000 0.510 126 M N 0.941 120.443 119.600 -0.163 0.000 2.216 126 M HA 0.126 4.613 4.480 0.012 0.000 0.356 126 M C 0.364 176.563 176.300 -0.168 0.000 1.205 126 M CA -0.261 54.930 55.300 -0.182 0.000 1.122 126 M CB 1.227 33.655 32.600 -0.286 0.000 1.571 126 M HN -0.202 nan 8.290 nan 0.000 0.464 127 S N 1.714 117.343 115.700 -0.119 0.000 2.481 127 S HA 0.250 4.727 4.470 0.012 0.000 0.276 127 S C 1.164 175.701 174.600 -0.106 0.000 1.247 127 S CA -0.771 57.371 58.200 -0.096 0.000 1.053 127 S CB 0.295 63.456 63.200 -0.066 0.000 0.925 127 S HN 0.538 nan 8.310 nan 0.000 0.491 128 V N 2.190 122.044 119.914 -0.101 0.000 3.380 128 V HA 0.269 4.396 4.120 0.012 0.000 0.268 128 V C 0.477 176.538 176.094 -0.055 0.000 1.168 128 V CA 0.394 62.641 62.300 -0.089 0.000 1.156 128 V CB -0.821 30.955 31.823 -0.079 0.000 0.785 128 V HN 0.728 nan 8.190 nan 0.000 0.487 129 E N 0.820 120.992 120.200 -0.047 0.000 2.207 129 E HA 0.529 4.886 4.350 0.012 0.000 0.270 129 E C -1.078 175.504 176.600 -0.029 0.000 0.927 129 E CA -0.522 55.859 56.400 -0.032 0.000 0.799 129 E CB 1.971 31.656 29.700 -0.024 0.000 1.172 129 E HN 0.496 nan 8.360 nan 0.000 0.404 130 Q N 1.349 121.136 119.800 -0.022 0.000 2.314 130 Q HA 0.304 4.652 4.340 0.012 0.000 0.259 130 Q C -0.696 175.299 176.000 -0.009 0.000 0.951 130 Q CA -0.193 55.599 55.803 -0.018 0.000 0.909 130 Q CB 1.687 30.415 28.738 -0.017 0.000 1.236 130 Q HN 0.360 nan 8.270 nan 0.000 0.444 131 E N 2.188 122.384 120.200 -0.006 0.000 2.227 131 E HA 0.411 4.769 4.350 0.012 0.000 0.268 131 E C -0.637 175.973 176.600 0.017 0.000 0.907 131 E CA -0.748 55.657 56.400 0.008 0.000 0.786 131 E CB 2.114 31.819 29.700 0.009 0.000 1.191 131 E HN 0.455 nan 8.360 nan 0.000 0.411 132 I N 2.303 122.896 120.570 0.039 0.000 2.588 132 I HA 0.016 4.193 4.170 0.012 0.000 0.283 132 I C -0.116 176.038 176.117 0.061 0.000 1.119 132 I CA -0.229 61.109 61.300 0.062 0.000 1.419 132 I CB 0.378 38.435 38.000 0.095 0.000 1.394 132 I HN 0.271 nan 8.210 nan 0.000 0.562 133 L N 8.246 129.498 121.223 0.047 0.000 2.287 133 L HA 0.317 4.665 4.340 0.012 0.000 0.280 133 L C -0.286 176.629 176.870 0.075 0.000 1.055 133 L CA -0.332 54.487 54.840 -0.035 0.000 0.863 133 L CB 0.721 42.695 42.059 -0.141 0.000 1.245 133 L HN 0.287 nan 8.230 nan 0.000 0.432 134 V N 4.191 124.237 119.914 0.221 0.000 2.509 134 V HA -0.003 4.124 4.120 0.012 0.000 0.297 134 V C 1.637 177.870 176.094 0.231 0.000 1.014 134 V CA 0.996 63.419 62.300 0.206 0.000 1.127 134 V CB 0.540 32.463 31.823 0.167 0.000 0.925 134 V HN 0.941 nan 8.190 nan 0.000 0.480 135 T N 0.558 115.136 114.554 0.040 0.000 3.037 135 T HA 0.226 4.583 4.350 0.012 0.000 0.252 135 T C 1.510 176.199 174.700 -0.019 0.000 1.073 135 T CA 0.775 62.864 62.100 -0.019 0.000 1.091 135 T CB 0.297 69.039 68.868 -0.209 0.000 0.935 135 T HN 1.560 nan 8.240 nan 0.000 0.488 136 G N 1.698 110.494 108.800 -0.007 0.000 2.162 136 G HA2 -0.207 3.760 3.960 0.012 0.000 0.260 136 G HA3 -0.207 3.760 3.960 0.012 0.000 0.260 136 G C 0.017 174.925 174.900 0.014 0.000 0.976 136 G CA 0.253 45.352 45.100 -0.002 0.000 0.655 136 G HN 0.702 nan 8.290 nan 0.000 0.533 137 I N 0.386 120.956 120.570 0.000 0.000 2.315 137 I HA 0.272 4.449 4.170 0.012 0.000 0.291 137 I C 1.563 177.695 176.117 0.025 0.000 1.006 137 I CA -0.788 60.551 61.300 0.065 0.000 1.265 137 I CB 1.336 39.389 38.000 0.087 0.000 1.387 137 I HN -0.049 nan 8.210 nan 0.000 0.475 138 K N 3.737 124.160 120.400 0.038 0.000 2.009 138 K HA -0.157 4.170 4.320 0.012 0.000 0.210 138 K C 1.882 178.456 176.600 -0.044 0.000 1.049 138 K CA 1.702 58.004 56.287 0.024 0.000 0.929 138 K CB -0.162 32.378 32.500 0.067 0.000 0.714 138 K HN 0.690 nan 8.250 nan 0.000 0.440 139 V N -0.306 119.589 119.914 -0.031 0.000 2.282 139 V HA -0.244 3.883 4.120 0.012 0.000 0.249 139 V C 2.265 178.332 176.094 -0.046 0.000 1.057 139 V CA 1.700 63.965 62.300 -0.059 0.000 1.032 139 V CB -1.073 30.750 31.823 -0.000 0.000 0.645 139 V HN 0.017 nan 8.190 nan 0.000 0.447 140 V N 1.025 120.917 119.914 -0.037 0.000 2.223 140 V HA -0.241 3.886 4.120 0.012 0.000 0.244 140 V C 2.582 178.646 176.094 -0.049 0.000 1.045 140 V CA 2.588 64.842 62.300 -0.078 0.000 1.000 140 V CB -0.888 30.781 31.823 -0.257 0.000 0.635 140 V HN 0.517 nan 8.190 nan 0.000 0.445 141 D N -0.229 120.142 120.400 -0.048 0.000 2.117 141 D HA -0.149 4.498 4.640 0.012 0.000 0.197 141 D C 1.935 178.312 176.300 0.128 0.000 0.987 141 D CA 1.313 55.334 54.000 0.036 0.000 0.829 141 D CB -0.291 40.522 40.800 0.021 0.000 0.961 141 D HN 0.350 nan 8.370 nan 0.000 0.460 142 L N 0.011 121.238 121.223 0.008 0.000 2.005 142 L HA -0.059 4.289 4.340 0.012 0.000 0.207 142 L C 2.032 178.957 176.870 0.091 0.000 1.072 142 L CA 1.562 56.390 54.840 -0.020 0.000 0.744 142 L CB -0.334 41.539 42.059 -0.310 0.000 0.895 142 L HN -0.020 nan 8.230 nan 0.000 0.433 143 L N -1.119 120.097 121.223 -0.011 0.000 2.362 143 L HA 0.309 4.657 4.340 0.012 0.000 0.204 143 L C 0.975 177.859 176.870 0.022 0.000 1.060 143 L CA 0.520 55.348 54.840 -0.020 0.000 0.827 143 L CB -0.185 41.831 42.059 -0.072 0.000 1.027 143 L HN 0.240 nan 8.230 nan 0.000 0.474 144 A N 0.941 123.789 122.820 0.048 0.000 3.204 144 A HA 0.464 4.791 4.320 0.012 0.000 0.327 144 A C -2.554 175.118 177.584 0.146 0.000 0.998 144 A CA -1.164 50.928 52.037 0.091 0.000 0.891 144 A CB -0.330 18.735 19.000 0.108 0.000 1.061 144 A HN -0.100 nan 8.150 nan 0.000 0.478 145 P HA 0.161 nan 4.420 nan 0.000 0.272 145 P C -0.850 176.618 177.300 0.280 0.000 1.223 145 P CA 0.160 63.348 63.100 0.146 0.000 0.784 145 P CB 0.591 32.350 31.700 0.098 0.000 0.923 146 Y N 0.425 120.738 120.300 0.020 0.000 2.304 146 Y HA 0.405 4.963 4.550 0.013 0.000 0.327 146 Y C 1.030 176.917 175.900 -0.022 0.000 1.209 146 Y CA -1.241 56.854 58.100 -0.008 0.000 1.299 146 Y CB 0.197 38.644 38.460 -0.021 0.000 1.249 146 Y HN 0.380 nan 8.280 nan 0.000 0.519 147 A N 3.820 126.687 122.820 0.077 0.000 2.304 147 A HA 0.391 4.718 4.320 0.012 0.000 0.323 147 A C -0.067 177.503 177.584 -0.023 0.000 1.195 147 A CA -1.078 50.969 52.037 0.017 0.000 0.826 147 A CB 0.300 19.295 19.000 -0.008 0.000 1.184 147 A HN 0.748 nan 8.150 nan 0.000 0.496 148 K N 1.532 121.915 120.400 -0.028 0.000 2.437 148 K HA 0.252 4.579 4.320 0.012 0.000 0.277 148 K C 1.202 177.763 176.600 -0.064 0.000 1.073 148 K CA 1.555 57.806 56.287 -0.061 0.000 1.105 148 K CB -0.189 32.280 32.500 -0.052 0.000 0.881 148 K HN 1.630 nan 8.250 nan 0.000 0.475 149 G N 2.518 111.268 108.800 -0.082 0.000 2.143 149 G HA2 -0.226 3.741 3.960 0.012 0.000 0.248 149 G HA3 -0.226 3.741 3.960 0.012 0.000 0.248 149 G C 0.311 175.161 174.900 -0.084 0.000 0.991 149 G CA -0.077 44.975 45.100 -0.080 0.000 0.689 149 G HN 0.893 nan 8.290 nan 0.000 0.522 150 G N -0.966 107.774 108.800 -0.100 0.000 2.613 150 G HA2 0.703 4.670 3.960 0.012 0.000 0.303 150 G HA3 0.703 4.670 3.960 0.012 0.000 0.303 150 G C -0.525 174.281 174.900 -0.158 0.000 1.312 150 G CA -0.739 44.297 45.100 -0.106 0.000 1.036 150 G HN 0.347 nan 8.290 nan 0.000 0.513 151 K N -0.774 119.533 120.400 -0.155 0.000 2.345 151 K HA 0.594 4.921 4.320 0.012 0.000 0.255 151 K C -1.091 175.371 176.600 -0.229 0.000 0.934 151 K CA -0.278 55.892 56.287 -0.195 0.000 0.801 151 K CB 2.234 34.648 32.500 -0.143 0.000 1.137 151 K HN 0.254 nan 8.250 nan 0.000 0.424 152 I N 1.220 121.608 120.570 -0.303 0.000 2.433 152 I HA 0.380 4.557 4.170 0.012 0.000 0.292 152 I C 0.434 176.426 176.117 -0.209 0.000 1.001 152 I CA -0.497 60.621 61.300 -0.304 0.000 1.119 152 I CB 2.197 39.843 38.000 -0.590 0.000 1.289 152 I HN 0.638 nan 8.210 nan 0.000 0.438 153 G N 5.935 114.658 108.800 -0.129 0.000 2.356 153 G HA2 0.473 4.440 3.960 0.012 0.000 0.300 153 G HA3 0.473 4.440 3.960 0.012 0.000 0.300 153 G C -0.854 174.040 174.900 -0.010 0.000 1.107 153 G CA -0.316 44.681 45.100 -0.171 0.000 0.960 153 G HN 0.453 nan 8.290 nan 0.000 0.418 154 L N 4.307 125.456 121.223 -0.122 0.000 2.270 154 L HA 0.581 4.928 4.340 0.012 0.000 0.286 154 L C -1.076 175.767 176.870 -0.045 0.000 1.059 154 L CA -1.218 53.653 54.840 0.052 0.000 0.839 154 L CB -0.232 41.884 42.059 0.094 0.000 1.221 154 L HN 0.303 nan 8.230 nan 0.000 0.431 155 F N 4.093 124.093 119.950 0.084 0.000 2.404 155 F HA 0.739 5.273 4.527 0.012 0.000 0.345 155 F C 1.125 176.982 175.800 0.096 0.000 1.110 155 F CA 0.206 58.259 58.000 0.088 0.000 1.130 155 F CB 1.584 40.636 39.000 0.086 0.000 1.129 155 F HN 0.579 nan 8.300 nan 0.000 0.500 156 G N 0.301 109.244 108.800 0.238 0.000 3.482 156 G HA2 0.474 4.441 3.960 0.012 0.000 0.120 156 G HA3 0.474 4.441 3.960 0.012 0.000 0.120 156 G C 0.216 175.203 174.900 0.144 0.000 1.169 156 G CA 0.664 45.872 45.100 0.180 0.000 1.382 156 G HN 1.330 nan 8.290 nan 0.000 0.629 157 G N -0.141 108.734 108.800 0.124 0.000 2.545 157 G HA2 0.388 4.355 3.960 0.012 0.000 0.216 157 G HA3 0.388 4.355 3.960 0.012 0.000 0.216 157 G C 0.340 175.290 174.900 0.082 0.000 1.314 157 G CA 0.688 45.849 45.100 0.102 0.000 0.906 157 G HN 2.054 nan 8.290 nan 0.000 0.563 158 A N -0.742 122.118 122.820 0.065 0.000 2.322 158 A HA 0.759 5.086 4.320 0.012 0.000 0.269 158 A C 1.985 179.599 177.584 0.050 0.000 1.094 158 A CA 1.853 53.919 52.037 0.049 0.000 0.807 158 A CB 0.318 19.339 19.000 0.035 0.000 1.047 158 A HN 2.970 nan 8.150 nan 0.000 0.487 159 G N -0.655 108.166 108.800 0.036 0.000 2.184 159 G HA2 -0.211 3.756 3.960 0.012 0.000 0.264 159 G HA3 -0.211 3.756 3.960 0.012 0.000 0.264 159 G C 0.662 175.599 174.900 0.063 0.000 0.975 159 G CA 1.154 46.275 45.100 0.035 0.000 0.642 159 G HN 2.080 nan 8.290 nan 0.000 0.536 160 V N -2.353 117.608 119.914 0.080 0.000 3.444 160 V HA 0.649 4.776 4.120 0.012 0.000 0.308 160 V C 1.713 177.886 176.094 0.133 0.000 1.371 160 V CA 0.653 63.025 62.300 0.120 0.000 1.141 160 V CB -0.202 31.692 31.823 0.118 0.000 1.037 160 V HN 2.134 nan 8.190 nan 0.000 0.433 161 G N 1.252 110.095 108.800 0.071 0.000 2.171 161 G HA2 -0.287 3.680 3.960 0.012 0.000 0.238 161 G HA3 -0.287 3.680 3.960 0.012 0.000 0.238 161 G C 0.905 175.857 174.900 0.087 0.000 1.039 161 G CA 0.577 45.702 45.100 0.042 0.000 0.759 161 G HN 0.487 nan 8.290 nan 0.000 0.501 162 K N -0.130 120.318 120.400 0.080 0.000 2.031 162 K HA -0.037 4.290 4.320 0.012 0.000 0.205 162 K C 2.376 179.015 176.600 0.066 0.000 1.049 162 K CA 2.024 58.371 56.287 0.100 0.000 0.939 162 K CB -0.487 32.073 32.500 0.100 0.000 0.717 162 K HN 0.355 nan 8.250 nan 0.000 0.438 163 T N 1.143 115.709 114.554 0.019 0.000 2.821 163 T HA -0.081 4.276 4.350 0.012 0.000 0.267 163 T C 1.952 176.635 174.700 -0.029 0.000 1.046 163 T CA 1.135 63.216 62.100 -0.032 0.000 1.139 163 T CB -0.112 68.725 68.868 -0.051 0.000 0.871 163 T HN -0.035 nan 8.240 nan 0.000 0.454 164 V N 1.499 121.417 119.914 0.008 0.000 2.343 164 V HA -0.098 4.029 4.120 0.012 0.000 0.247 164 V C 2.361 178.521 176.094 0.110 0.000 1.051 164 V CA 1.317 63.652 62.300 0.059 0.000 1.036 164 V CB -0.540 31.321 31.823 0.063 0.000 0.654 164 V HN 0.354 nan 8.190 nan 0.000 0.451 165 L N -0.200 121.118 121.223 0.160 0.000 2.046 165 L HA -0.137 4.210 4.340 0.012 0.000 0.208 165 L C 2.118 179.027 176.870 0.066 0.000 1.077 165 L CA 1.906 56.852 54.840 0.176 0.000 0.747 165 L CB -0.453 41.754 42.059 0.247 0.000 0.896 165 L HN 0.222 nan 8.230 nan 0.000 0.432 166 I N -1.015 119.571 120.570 0.026 0.000 2.113 166 I HA -0.357 3.820 4.170 0.012 0.000 0.238 166 I C 2.529 178.546 176.117 -0.167 0.000 1.070 166 I CA 1.959 63.172 61.300 -0.144 0.000 1.332 166 I CB -0.323 37.455 38.000 -0.369 0.000 1.044 166 I HN 0.285 nan 8.210 nan 0.000 0.402 167 M N -0.137 119.375 119.600 -0.147 0.000 2.144 167 M HA -0.262 4.225 4.480 0.012 0.000 0.260 167 M C 2.228 178.478 176.300 -0.083 0.000 1.067 167 M CA 1.789 57.026 55.300 -0.105 0.000 1.095 167 M CB -0.433 32.123 32.600 -0.073 0.000 1.365 167 M HN 0.177 nan 8.290 nan 0.000 0.406 168 E N 0.794 120.906 120.200 -0.147 0.000 2.107 168 E HA -0.096 4.261 4.350 0.012 0.000 0.191 168 E C 1.790 178.273 176.600 -0.195 0.000 0.982 168 E CA 1.018 57.241 56.400 -0.295 0.000 0.809 168 E CB -0.199 29.005 29.700 -0.828 0.000 0.756 168 E HN 0.445 nan 8.360 nan 0.000 0.459 169 L N 0.140 121.327 121.223 -0.060 0.000 2.046 169 L HA -0.180 4.168 4.340 0.012 0.000 0.208 169 L C 2.405 179.376 176.870 0.167 0.000 1.077 169 L CA 1.115 56.018 54.840 0.106 0.000 0.747 169 L CB -0.405 41.864 42.059 0.349 0.000 0.896 169 L HN 0.235 nan 8.230 nan 0.000 0.432 170 I N -0.060 120.636 120.570 0.209 0.000 2.118 170 I HA -0.377 3.800 4.170 0.012 0.000 0.241 170 I C 2.313 178.482 176.117 0.087 0.000 1.070 170 I CA 2.027 63.438 61.300 0.186 0.000 1.327 170 I CB -0.440 37.638 38.000 0.129 0.000 1.034 170 I HN 0.375 nan 8.210 nan 0.000 0.405 171 N N 0.869 119.585 118.700 0.027 0.000 2.058 171 N HA -0.208 4.539 4.740 0.012 0.000 0.191 171 N C 1.634 177.141 175.510 -0.005 0.000 1.037 171 N CA 1.726 54.776 53.050 -0.001 0.000 0.848 171 N CB -0.018 38.447 38.487 -0.036 0.000 1.021 171 N HN 0.181 nan 8.380 nan 0.000 0.422 172 N N -0.422 118.264 118.700 -0.024 0.000 2.244 172 N HA -0.073 4.674 4.740 0.012 0.000 0.183 172 N C 1.458 176.997 175.510 0.047 0.000 1.016 172 N CA 0.550 53.589 53.050 -0.017 0.000 0.866 172 N CB -0.212 38.241 38.487 -0.055 0.000 0.980 172 N HN 0.108 nan 8.380 nan 0.000 0.430 173 V N 0.575 120.543 119.914 0.090 0.000 2.488 173 V HA -0.055 4.072 4.120 0.012 0.000 0.246 173 V C 2.170 178.320 176.094 0.094 0.000 1.046 173 V CA 1.530 63.929 62.300 0.165 0.000 1.053 173 V CB -0.723 31.164 31.823 0.105 0.000 0.679 173 V HN 0.292 nan 8.190 nan 0.000 0.458 174 A N -0.403 122.435 122.820 0.029 0.000 1.898 174 A HA -0.217 4.110 4.320 0.012 0.000 0.216 174 A C 2.291 179.847 177.584 -0.046 0.000 1.181 174 A CA 2.002 54.019 52.037 -0.033 0.000 0.620 174 A CB -0.358 18.636 19.000 -0.010 0.000 0.819 174 A HN 0.478 nan 8.150 nan 0.000 0.442 175 K N -0.874 119.507 120.400 -0.031 0.000 2.103 175 K HA 0.088 4.416 4.320 0.012 0.000 0.204 175 K C 1.934 178.482 176.600 -0.087 0.000 1.052 175 K CA 1.011 57.269 56.287 -0.049 0.000 0.945 175 K CB -0.141 32.336 32.500 -0.038 0.000 0.722 175 K HN 0.406 nan 8.250 nan 0.000 0.443 176 A N -0.748 121.998 122.820 -0.124 0.000 2.014 176 A HA 0.037 4.364 4.320 0.012 0.000 0.210 176 A C 1.212 178.522 177.584 -0.457 0.000 1.188 176 A CA 0.530 52.387 52.037 -0.299 0.000 0.731 176 A CB -0.043 18.725 19.000 -0.387 0.000 0.858 176 A HN 0.277 nan 8.150 nan 0.000 0.464 177 H N -1.574 117.467 119.070 -0.049 0.000 2.893 177 H HA 0.236 4.800 4.556 0.012 0.000 0.270 177 H C 1.451 176.725 175.328 -0.089 0.000 1.095 177 H CA 0.427 56.442 56.048 -0.055 0.000 1.186 177 H CB 0.499 30.235 29.762 -0.044 0.000 1.562 177 H HN 0.574 nan 8.280 nan 0.000 0.536 178 G N 1.567 110.344 108.800 -0.037 0.000 2.203 178 G HA2 -0.257 3.710 3.960 0.012 0.000 0.263 178 G HA3 -0.257 3.710 3.960 0.012 0.000 0.263 178 G C 0.703 175.461 174.900 -0.237 0.000 1.012 178 G CA 0.434 45.452 45.100 -0.138 0.000 0.749 178 G HN 0.644 nan 8.290 nan 0.000 0.512 179 G N -1.056 107.651 108.800 -0.155 0.000 2.377 179 G HA2 0.591 4.558 3.960 0.012 0.000 0.299 179 G HA3 0.591 4.558 3.960 0.012 0.000 0.299 179 G C -0.175 174.581 174.900 -0.240 0.000 1.150 179 G CA -0.808 44.177 45.100 -0.191 0.000 0.847 179 G HN 0.296 nan 8.290 nan 0.000 0.501 180 Y N 0.419 120.596 120.300 -0.206 0.000 2.334 180 Y HA 0.461 5.018 4.550 0.012 0.000 0.325 180 Y C 1.102 176.910 175.900 -0.153 0.000 1.308 180 Y CA -0.335 57.589 58.100 -0.293 0.000 1.389 180 Y CB 1.729 39.732 38.460 -0.762 0.000 1.328 180 Y HN 0.415 nan 8.280 nan 0.000 0.532 181 S N 0.499 116.280 115.700 0.134 0.000 2.568 181 S HA 0.685 5.162 4.470 0.012 0.000 0.302 181 S C -1.251 173.469 174.600 0.201 0.000 1.082 181 S CA -0.787 57.526 58.200 0.187 0.000 1.009 181 S CB 1.832 65.217 63.200 0.307 0.000 1.069 181 S HN 0.305 nan 8.310 nan 0.000 0.500 182 V N 2.528 122.590 119.914 0.247 0.000 2.588 182 V HA 0.499 4.627 4.120 0.012 0.000 0.304 182 V C -1.243 175.055 176.094 0.340 0.000 1.042 182 V CA -0.700 61.746 62.300 0.243 0.000 0.877 182 V CB 1.455 33.385 31.823 0.178 0.000 0.996 182 V HN 0.848 nan 8.190 nan 0.000 0.425 183 F N 4.017 124.077 119.950 0.183 0.000 2.388 183 F HA 0.771 5.305 4.527 0.012 0.000 0.358 183 F C 0.333 176.226 175.800 0.154 0.000 1.122 183 F CA -0.482 57.638 58.000 0.200 0.000 1.056 183 F CB 1.114 40.186 39.000 0.119 0.000 1.155 183 F HN 0.572 nan 8.300 nan 0.000 0.461 184 A N 4.688 127.336 122.820 -0.287 0.000 2.273 184 A HA 0.580 4.908 4.320 0.012 0.000 0.320 184 A C 0.171 177.614 177.584 -0.236 0.000 1.358 184 A CA -0.360 51.600 52.037 -0.128 0.000 0.910 184 A CB 0.129 19.060 19.000 -0.115 0.000 1.159 184 A HN 1.014 nan 8.150 nan 0.000 0.526 185 G N 2.151 111.045 108.800 0.157 0.000 2.770 185 G HA2 0.454 4.421 3.960 0.012 0.000 0.307 185 G HA3 0.454 4.421 3.960 0.012 0.000 0.307 185 G C -0.166 174.784 174.900 0.083 0.000 0.863 185 G CA -0.143 45.066 45.100 0.183 0.000 1.595 185 G HN 0.647 nan 8.290 nan 0.000 0.496 186 V N 2.338 122.264 119.914 0.021 0.000 2.439 186 V HA 0.467 4.594 4.120 0.012 0.000 0.271 186 V C 1.404 177.523 176.094 0.042 0.000 1.040 186 V CA 0.648 62.975 62.300 0.045 0.000 1.002 186 V CB 0.506 32.366 31.823 0.062 0.000 1.000 186 V HN 1.183 nan 8.190 nan 0.000 0.477 187 G N 3.811 112.631 108.800 0.034 0.000 2.314 187 G HA2 -0.246 3.721 3.960 0.012 0.000 0.292 187 G HA3 -0.246 3.721 3.960 0.012 0.000 0.292 187 G C -0.018 174.878 174.900 -0.007 0.000 1.059 187 G CA 0.302 45.412 45.100 0.016 0.000 0.982 187 G HN 0.873 nan 8.290 nan 0.000 0.505 188 E N 0.111 120.288 120.200 -0.038 0.000 2.366 188 E HA 0.349 4.706 4.350 0.012 0.000 0.266 188 E C 1.121 177.652 176.600 -0.115 0.000 1.015 188 E CA -0.217 56.109 56.400 -0.123 0.000 0.906 188 E CB 0.281 29.778 29.700 -0.338 0.000 0.979 188 E HN 0.492 nan 8.360 nan 0.000 0.443 189 R N 3.450 123.894 120.500 -0.093 0.000 2.401 189 R HA 0.078 4.426 4.340 0.012 0.000 0.299 189 R C 1.131 177.372 176.300 -0.098 0.000 1.064 189 R CA 0.185 56.243 56.100 -0.070 0.000 1.000 189 R CB 0.488 30.763 30.300 -0.043 0.000 0.973 189 R HN 0.660 nan 8.270 nan 0.000 0.438 190 T N 2.256 116.769 114.554 -0.068 0.000 2.653 190 T HA -0.267 4.090 4.350 0.012 0.000 0.268 190 T C 1.767 176.447 174.700 -0.033 0.000 1.035 190 T CA 1.508 63.576 62.100 -0.054 0.000 1.154 190 T CB -0.154 68.706 68.868 -0.014 0.000 0.862 190 T HN 0.564 nan 8.240 nan 0.000 0.441 191 R N 0.911 121.402 120.500 -0.016 0.000 2.096 191 R HA -0.148 4.200 4.340 0.012 0.000 0.240 191 R C 2.298 178.600 176.300 0.003 0.000 1.139 191 R CA 1.849 57.954 56.100 0.007 0.000 0.952 191 R CB -0.125 30.179 30.300 0.007 0.000 0.854 191 R HN 0.547 nan 8.270 nan 0.000 0.436 192 E N -1.431 118.750 120.200 -0.031 0.000 2.216 192 E HA -0.047 4.310 4.350 0.012 0.000 0.192 192 E C 1.835 178.389 176.600 -0.077 0.000 0.988 192 E CA 0.713 57.090 56.400 -0.039 0.000 0.834 192 E CB 0.016 29.691 29.700 -0.042 0.000 0.772 192 E HN 0.553 nan 8.360 nan 0.000 0.479 193 G N 1.663 110.364 108.800 -0.165 0.000 2.402 193 G HA2 -0.339 3.628 3.960 0.012 0.000 0.216 193 G HA3 -0.339 3.628 3.960 0.012 0.000 0.216 193 G C 1.394 176.351 174.900 0.094 0.000 1.162 193 G CA 1.050 45.987 45.100 -0.272 0.000 0.777 193 G HN 0.235 nan 8.290 nan 0.000 0.539 194 N N 0.564 119.323 118.700 0.098 0.000 2.084 194 N HA -0.118 4.629 4.740 0.012 0.000 0.190 194 N C 1.699 177.341 175.510 0.221 0.000 1.030 194 N CA 1.767 54.926 53.050 0.181 0.000 0.849 194 N CB -0.153 38.439 38.487 0.176 0.000 1.012 194 N HN 0.119 nan 8.380 nan 0.000 0.423 195 D N -0.060 120.431 120.400 0.152 0.000 2.117 195 D HA -0.131 4.516 4.640 0.012 0.000 0.197 195 D C 1.901 178.259 176.300 0.097 0.000 0.987 195 D CA 0.586 54.669 54.000 0.138 0.000 0.829 195 D CB -0.467 40.377 40.800 0.074 0.000 0.961 195 D HN 0.284 nan 8.370 nan 0.000 0.460 196 L N -0.031 121.219 121.223 0.044 0.000 2.046 196 L HA -0.199 4.148 4.340 0.012 0.000 0.208 196 L C 2.186 179.068 176.870 0.020 0.000 1.077 196 L CA 1.557 56.383 54.840 -0.023 0.000 0.747 196 L CB -0.846 41.136 42.059 -0.127 0.000 0.896 196 L HN 0.031 nan 8.230 nan 0.000 0.432 197 Y N 0.262 120.518 120.300 -0.073 0.000 2.081 197 Y HA -0.328 4.230 4.550 0.013 0.000 0.280 197 Y C 2.600 178.388 175.900 -0.187 0.000 1.163 197 Y CA 2.425 60.426 58.100 -0.165 0.000 1.135 197 Y CB -0.792 37.526 38.460 -0.237 0.000 0.970 197 Y HN 0.479 nan 8.280 nan 0.000 0.498 198 H N -0.786 118.230 119.070 -0.089 0.000 2.462 198 H HA -0.042 4.521 4.556 0.012 0.000 0.292 198 H C 2.100 177.357 175.328 -0.118 0.000 1.049 198 H CA 1.192 57.128 56.048 -0.187 0.000 1.334 198 H CB 0.095 29.808 29.762 -0.082 0.000 1.404 198 H HN 0.449 nan 8.280 nan 0.000 0.544 199 E N 0.196 120.422 120.200 0.044 0.000 2.150 199 E HA -0.150 4.207 4.350 0.012 0.000 0.193 199 E C 1.823 178.416 176.600 -0.012 0.000 0.985 199 E CA 0.819 57.241 56.400 0.037 0.000 0.814 199 E CB 0.066 29.787 29.700 0.034 0.000 0.752 199 E HN 0.528 nan 8.360 nan 0.000 0.466 200 M N 0.146 119.706 119.600 -0.066 0.000 2.123 200 M HA -0.107 4.380 4.480 0.012 0.000 0.263 200 M C 2.287 178.529 176.300 -0.096 0.000 1.069 200 M CA 1.147 56.397 55.300 -0.083 0.000 1.133 200 M CB -0.152 32.390 32.600 -0.096 0.000 1.356 200 M HN 0.092 nan 8.290 nan 0.000 0.415 201 I N 0.079 120.550 120.570 -0.166 0.000 2.151 201 I HA -0.323 3.854 4.170 0.012 0.000 0.243 201 I C 2.432 178.498 176.117 -0.084 0.000 1.080 201 I CA 1.539 62.742 61.300 -0.162 0.000 1.339 201 I CB -0.421 37.428 38.000 -0.251 0.000 1.039 201 I HN 0.375 nan 8.210 nan 0.000 0.409 202 E N 0.333 120.500 120.200 -0.055 0.000 2.204 202 E HA -0.181 4.176 4.350 0.012 0.000 0.194 202 E C 2.120 178.706 176.600 -0.024 0.000 0.989 202 E CA 1.438 57.815 56.400 -0.038 0.000 0.824 202 E CB 0.130 29.817 29.700 -0.021 0.000 0.756 202 E HN 0.549 nan 8.360 nan 0.000 0.477 203 S N -2.027 113.668 115.700 -0.008 0.000 2.503 203 S HA 0.209 4.686 4.470 0.012 0.000 0.217 203 S C 1.510 176.107 174.600 -0.005 0.000 0.999 203 S CA 0.516 58.723 58.200 0.011 0.000 0.914 203 S CB 1.003 64.219 63.200 0.026 0.000 0.782 203 S HN 0.367 nan 8.310 nan 0.000 0.520 204 G N 0.990 109.777 108.800 -0.023 0.000 2.259 204 G HA2 -0.343 3.624 3.960 0.012 0.000 0.217 204 G HA3 -0.343 3.624 3.960 0.012 0.000 0.217 204 G C 0.998 175.887 174.900 -0.019 0.000 1.001 204 G CA 0.410 45.498 45.100 -0.021 0.000 0.627 204 G HN 1.301 nan 8.290 nan 0.000 0.501 205 V N -0.767 119.135 119.914 -0.019 0.000 2.867 205 V HA 0.376 4.503 4.120 0.012 0.000 0.260 205 V C 1.309 177.393 176.094 -0.018 0.000 1.099 205 V CA 1.442 63.736 62.300 -0.011 0.000 1.122 205 V CB -0.365 31.451 31.823 -0.011 0.000 0.708 205 V HN 0.492 nan 8.190 nan 0.000 0.490 206 I N 1.513 122.058 120.570 -0.041 0.000 2.441 206 I HA 0.477 4.654 4.170 0.012 0.000 0.295 206 I C -0.489 175.595 176.117 -0.055 0.000 0.994 206 I CA -0.307 60.965 61.300 -0.048 0.000 1.144 206 I CB 1.736 39.695 38.000 -0.067 0.000 1.314 206 I HN 0.134 nan 8.210 nan 0.000 0.445 207 N N 6.396 125.071 118.700 -0.040 0.000 2.504 207 N HA 0.337 5.084 4.740 0.012 0.000 0.280 207 N C 0.200 175.692 175.510 -0.029 0.000 1.052 207 N CA -0.380 52.649 53.050 -0.036 0.000 0.887 207 N CB 1.926 40.400 38.487 -0.021 0.000 1.323 207 N HN 0.580 nan 8.380 nan 0.000 0.509 208 L N 2.558 123.761 121.223 -0.033 0.000 2.240 208 L HA -0.007 4.340 4.340 0.012 0.000 0.211 208 L C 1.935 178.799 176.870 -0.010 0.000 1.106 208 L CA 0.874 55.705 54.840 -0.015 0.000 0.793 208 L CB 0.032 42.082 42.059 -0.014 0.000 0.927 208 L HN 0.410 nan 8.230 nan 0.000 0.446 209 K N 0.337 120.729 120.400 -0.013 0.000 1.991 209 K HA -0.085 4.242 4.320 0.012 0.000 0.208 209 K C 0.942 177.538 176.600 -0.006 0.000 1.038 209 K CA 1.350 57.632 56.287 -0.009 0.000 0.943 209 K CB -0.116 32.377 32.500 -0.011 0.000 0.736 209 K HN 0.360 nan 8.250 nan 0.000 0.440 210 D N -0.775 119.621 120.400 -0.006 0.000 2.358 210 D HA 0.185 4.833 4.640 0.012 0.000 0.287 210 D C -0.217 176.081 176.300 -0.003 0.000 1.181 210 D CA -0.435 53.564 54.000 -0.002 0.000 1.103 210 D CB 0.131 40.932 40.800 0.001 0.000 1.168 210 D HN 0.084 nan 8.370 nan 0.000 0.552 211 A N -1.124 121.697 122.820 0.002 0.000 2.806 211 A HA 0.368 4.695 4.320 0.012 0.000 0.266 211 A C 0.697 178.286 177.584 0.009 0.000 0.926 211 A CA 0.035 52.071 52.037 -0.001 0.000 1.068 211 A CB -0.687 18.315 19.000 0.003 0.000 1.189 211 A HN 0.505 nan 8.150 nan 0.000 0.481 212 T N -2.328 112.232 114.554 0.011 0.000 3.100 212 T HA 0.090 4.447 4.350 0.012 0.000 0.253 212 T C 0.850 175.567 174.700 0.028 0.000 1.118 212 T CA 0.507 62.625 62.100 0.030 0.000 1.058 212 T CB -0.394 68.488 68.868 0.024 0.000 0.953 212 T HN 0.251 nan 8.240 nan 0.000 0.515 213 S N 2.125 117.819 115.700 -0.010 0.000 2.810 213 S HA 0.019 4.497 4.470 0.012 0.000 0.329 213 S C 0.988 175.565 174.600 -0.038 0.000 1.231 213 S CA 0.071 58.251 58.200 -0.032 0.000 1.042 213 S CB 0.452 63.615 63.200 -0.061 0.000 0.756 213 S HN 0.515 nan 8.310 nan 0.000 0.504 214 K N 1.284 121.694 120.400 0.017 0.000 2.354 214 K HA 0.158 4.486 4.320 0.012 0.000 0.194 214 K C -0.206 176.432 176.600 0.063 0.000 1.045 214 K CA 0.249 56.601 56.287 0.110 0.000 1.026 214 K CB 0.563 33.138 32.500 0.125 0.000 0.866 214 K HN 0.453 nan 8.250 nan 0.000 0.530 215 V N 0.558 120.479 119.914 0.011 0.000 2.680 215 V HA 0.649 4.776 4.120 0.012 0.000 0.309 215 V C -0.566 175.532 176.094 0.006 0.000 1.052 215 V CA -1.464 60.862 62.300 0.043 0.000 0.908 215 V CB 1.613 33.479 31.823 0.070 0.000 1.001 215 V HN 0.023 nan 8.190 nan 0.000 0.431 216 A N 4.240 127.089 122.820 0.049 0.000 2.324 216 A HA 0.895 5.223 4.320 0.012 0.000 0.330 216 A C -0.788 176.828 177.584 0.054 0.000 1.165 216 A CA -0.615 51.442 52.037 0.034 0.000 0.813 216 A CB 0.891 19.934 19.000 0.072 0.000 1.197 216 A HN 0.836 nan 8.150 nan 0.000 0.484 217 L N 2.447 123.647 121.223 -0.038 0.000 2.322 217 L HA 0.576 4.923 4.340 0.012 0.000 0.281 217 L C -1.081 175.690 176.870 -0.165 0.000 1.014 217 L CA -0.840 53.943 54.840 -0.096 0.000 0.815 217 L CB 1.884 43.748 42.059 -0.325 0.000 1.247 217 L HN 0.433 nan 8.230 nan 0.000 0.421 218 V N 3.407 123.308 119.914 -0.022 0.000 2.409 218 V HA 0.372 4.499 4.120 0.012 0.000 0.290 218 V C -0.787 175.438 176.094 0.218 0.000 1.017 218 V CA -0.554 61.753 62.300 0.011 0.000 0.841 218 V CB 1.260 33.103 31.823 0.032 0.000 1.003 218 V HN 0.503 nan 8.190 nan 0.000 0.426 219 Y N 2.105 122.430 120.300 0.042 0.000 2.331 219 Y HA 0.643 5.200 4.550 0.011 0.000 0.338 219 Y C 0.908 176.824 175.900 0.027 0.000 0.992 219 Y CA -0.964 57.165 58.100 0.049 0.000 1.121 219 Y CB 2.365 40.838 38.460 0.023 0.000 1.184 219 Y HN 0.700 nan 8.280 nan 0.000 0.469 220 G N 4.575 113.484 108.800 0.182 0.000 2.716 220 G HA2 0.326 4.293 3.960 0.012 0.000 0.333 220 G HA3 0.326 4.293 3.960 0.012 0.000 0.333 220 G C -0.904 174.031 174.900 0.058 0.000 1.168 220 G CA -0.512 44.646 45.100 0.098 0.000 1.064 220 G HN 0.603 nan 8.290 nan 0.000 0.479 221 Q N 1.879 121.706 119.800 0.045 0.000 2.368 221 Q HA 0.227 4.574 4.340 0.012 0.000 0.237 221 Q C 1.426 177.428 176.000 0.003 0.000 0.987 221 Q CA -0.634 55.172 55.803 0.005 0.000 0.896 221 Q CB 1.614 30.355 28.738 0.005 0.000 1.241 221 Q HN 0.467 nan 8.270 nan 0.000 0.485 222 M N 1.377 120.971 119.600 -0.010 0.000 2.144 222 M HA -0.233 4.254 4.480 0.012 0.000 0.260 222 M C 1.371 177.670 176.300 -0.001 0.000 1.067 222 M CA 2.003 57.300 55.300 -0.006 0.000 1.095 222 M CB -0.793 31.800 32.600 -0.011 0.000 1.365 222 M HN 0.739 nan 8.290 nan 0.000 0.406 223 N N -0.118 118.582 118.700 0.000 0.000 2.449 223 N HA 0.026 4.774 4.740 0.012 0.000 0.191 223 N C -0.193 175.321 175.510 0.007 0.000 1.161 223 N CA -0.096 52.956 53.050 0.003 0.000 0.863 223 N CB 0.109 38.598 38.487 0.003 0.000 0.980 223 N HN 0.386 nan 8.380 nan 0.000 0.458 224 E N 1.016 121.222 120.200 0.010 0.000 2.283 224 E HA 0.275 4.632 4.350 0.012 0.000 0.271 224 E C -2.315 174.291 176.600 0.009 0.000 1.031 224 E CA -2.343 54.065 56.400 0.013 0.000 0.868 224 E CB 0.806 30.519 29.700 0.021 0.000 1.094 224 E HN 0.131 nan 8.360 nan 0.000 0.401 225 P HA -0.027 nan 4.420 nan 0.000 0.270 225 P C -2.133 175.169 177.300 0.003 0.000 1.227 225 P CA -0.888 62.215 63.100 0.005 0.000 0.788 225 P CB -0.059 31.646 31.700 0.009 0.000 0.926 226 P HA -0.212 nan 4.420 nan 0.000 0.216 226 P C 1.559 178.854 177.300 -0.009 0.000 1.157 226 P CA 2.235 65.325 63.100 -0.017 0.000 0.880 226 P CB -0.504 31.181 31.700 -0.024 0.000 0.791 227 G N -0.095 108.708 108.800 0.004 0.000 2.446 227 G HA2 -0.281 3.686 3.960 0.012 0.000 0.217 227 G HA3 -0.281 3.686 3.960 0.012 0.000 0.217 227 G C 1.676 176.596 174.900 0.032 0.000 1.168 227 G CA 1.153 46.264 45.100 0.019 0.000 0.771 227 G HN 0.348 nan 8.290 nan 0.000 0.551 228 A N 0.856 123.694 122.820 0.030 0.000 1.865 228 A HA -0.062 4.265 4.320 0.012 0.000 0.217 228 A C 2.450 180.059 177.584 0.041 0.000 1.191 228 A CA 1.892 53.951 52.037 0.036 0.000 0.623 228 A CB -0.463 18.556 19.000 0.032 0.000 0.826 228 A HN 0.346 nan 8.150 nan 0.000 0.444 229 R N -0.604 119.915 120.500 0.032 0.000 2.152 229 R HA -0.023 4.324 4.340 0.012 0.000 0.232 229 R C 2.273 178.607 176.300 0.057 0.000 1.117 229 R CA 1.114 57.237 56.100 0.038 0.000 0.981 229 R CB -0.380 29.930 30.300 0.016 0.000 0.870 229 R HN 0.531 nan 8.270 nan 0.000 0.451 230 A N 0.441 123.281 122.820 0.034 0.000 2.014 230 A HA -0.045 4.282 4.320 0.012 0.000 0.218 230 A C 1.709 179.377 177.584 0.140 0.000 1.163 230 A CA 0.939 52.996 52.037 0.033 0.000 0.652 230 A CB 0.031 19.006 19.000 -0.041 0.000 0.808 230 A HN 0.037 nan 8.150 nan 0.000 0.449 231 R N -0.342 120.217 120.500 0.098 0.000 2.223 231 R HA 0.038 4.385 4.340 0.012 0.000 0.198 231 R C 1.998 178.322 176.300 0.039 0.000 0.984 231 R CA 1.211 57.354 56.100 0.071 0.000 1.018 231 R CB -1.364 28.966 30.300 0.051 0.000 0.945 231 R HN 0.509 nan 8.270 nan 0.000 0.479 232 V N -0.319 119.627 119.914 0.054 0.000 2.380 232 V HA -0.190 3.938 4.120 0.012 0.000 0.251 232 V C 2.377 178.469 176.094 -0.003 0.000 1.063 232 V CA 1.832 64.151 62.300 0.032 0.000 1.055 232 V CB -1.392 30.465 31.823 0.056 0.000 0.657 232 V HN 0.158 nan 8.190 nan 0.000 0.455 233 A N 0.935 123.750 122.820 -0.007 0.000 1.908 233 A HA -0.097 4.231 4.320 0.012 0.000 0.218 233 A C 2.268 179.772 177.584 -0.134 0.000 1.181 233 A CA 2.252 54.218 52.037 -0.118 0.000 0.627 233 A CB -0.608 18.230 19.000 -0.270 0.000 0.818 233 A HN 0.576 nan 8.150 nan 0.000 0.445 234 L N -0.943 120.217 121.223 -0.104 0.000 2.017 234 L HA -0.164 4.183 4.340 0.012 0.000 0.208 234 L C 2.820 179.625 176.870 -0.109 0.000 1.073 234 L CA 1.820 56.580 54.840 -0.133 0.000 0.745 234 L CB -1.434 40.503 42.059 -0.203 0.000 0.894 234 L HN 0.348 nan 8.230 nan 0.000 0.432 235 T N 0.175 114.679 114.554 -0.084 0.000 2.597 235 T HA -0.217 4.140 4.350 0.012 0.000 0.267 235 T C 1.861 176.532 174.700 -0.048 0.000 1.053 235 T CA 1.698 63.762 62.100 -0.059 0.000 1.165 235 T CB -0.876 67.971 68.868 -0.035 0.000 0.863 235 T HN 0.582 nan 8.240 nan 0.000 0.427 236 G N 1.491 110.268 108.800 -0.039 0.000 2.476 236 G HA2 -0.194 3.773 3.960 0.012 0.000 0.218 236 G HA3 -0.194 3.773 3.960 0.012 0.000 0.218 236 G C 1.540 176.426 174.900 -0.024 0.000 1.164 236 G CA 1.111 46.198 45.100 -0.022 0.000 0.768 236 G HN 0.447 nan 8.290 nan 0.000 0.560 237 L N 1.061 122.248 121.223 -0.061 0.000 2.083 237 L HA -0.011 4.337 4.340 0.012 0.000 0.209 237 L C 2.819 179.669 176.870 -0.034 0.000 1.083 237 L CA 2.722 57.525 54.840 -0.061 0.000 0.752 237 L CB -1.094 40.901 42.059 -0.107 0.000 0.899 237 L HN 0.205 nan 8.230 nan 0.000 0.433 238 T N -0.820 113.707 114.554 -0.044 0.000 2.674 238 T HA -0.171 4.186 4.350 0.012 0.000 0.265 238 T C 2.001 176.686 174.700 -0.024 0.000 1.039 238 T CA 1.744 63.823 62.100 -0.035 0.000 1.150 238 T CB -0.581 68.258 68.868 -0.048 0.000 0.864 238 T HN 0.219 nan 8.240 nan 0.000 0.427 239 V N 2.133 122.027 119.914 -0.033 0.000 2.231 239 V HA -0.290 3.837 4.120 0.012 0.000 0.250 239 V C 2.945 179.064 176.094 0.041 0.000 1.058 239 V CA 2.033 64.308 62.300 -0.040 0.000 1.022 239 V CB -1.393 30.433 31.823 0.005 0.000 0.640 239 V HN 0.583 nan 8.190 nan 0.000 0.445 240 A N -0.784 122.114 122.820 0.130 0.000 1.940 240 A HA -0.276 4.051 4.320 0.012 0.000 0.219 240 A C 2.159 179.838 177.584 0.159 0.000 1.176 240 A CA 2.047 54.219 52.037 0.225 0.000 0.631 240 A CB -0.547 18.530 19.000 0.128 0.000 0.814 240 A HN 0.677 nan 8.150 nan 0.000 0.446 241 E N -1.826 118.411 120.200 0.062 0.000 2.150 241 E HA -0.193 4.164 4.350 0.012 0.000 0.193 241 E C 1.729 178.333 176.600 0.006 0.000 0.985 241 E CA 1.188 57.604 56.400 0.026 0.000 0.814 241 E CB -0.290 29.410 29.700 0.000 0.000 0.752 241 E HN 0.832 nan 8.360 nan 0.000 0.466 242 Y N 0.533 120.742 120.300 -0.152 0.000 2.097 242 Y HA -0.288 4.269 4.550 0.012 0.000 0.282 242 Y C 1.746 177.529 175.900 -0.195 0.000 1.152 242 Y CA 1.807 59.754 58.100 -0.255 0.000 1.136 242 Y CB -0.416 37.752 38.460 -0.487 0.000 0.975 242 Y HN -0.033 nan 8.280 nan 0.000 0.498 243 F N -0.092 119.946 119.950 0.147 0.000 2.293 243 F HA -0.129 4.406 4.527 0.012 0.000 0.300 243 F C 2.728 178.508 175.800 -0.033 0.000 1.086 243 F CA 1.384 59.438 58.000 0.089 0.000 1.375 243 F CB -0.333 38.809 39.000 0.235 0.000 1.045 243 F HN -0.015 nan 8.300 nan 0.000 0.516 244 R N 0.695 121.264 120.500 0.115 0.000 2.052 244 R HA -0.119 4.228 4.340 0.012 0.000 0.226 244 R C 1.712 177.984 176.300 -0.046 0.000 1.145 244 R CA 1.922 58.040 56.100 0.030 0.000 0.952 244 R CB -0.281 30.030 30.300 0.018 0.000 0.847 244 R HN 0.098 nan 8.270 nan 0.000 0.431 245 D N 0.259 120.603 120.400 -0.093 0.000 2.123 245 D HA -0.124 4.523 4.640 0.012 0.000 0.200 245 D C 1.904 178.100 176.300 -0.174 0.000 0.976 245 D CA 1.074 55.005 54.000 -0.114 0.000 0.831 245 D CB -0.017 40.723 40.800 -0.099 0.000 0.974 245 D HN 0.314 nan 8.370 nan 0.000 0.469 246 Q N -0.074 119.523 119.800 -0.339 0.000 2.391 246 Q HA 0.113 4.460 4.340 0.012 0.000 0.211 246 Q C 0.935 176.764 176.000 -0.284 0.000 0.908 246 Q CA 0.484 56.041 55.803 -0.411 0.000 0.920 246 Q CB 0.677 28.903 28.738 -0.853 0.000 1.056 246 Q HN 0.414 nan 8.270 nan 0.000 0.523 247 E N -0.556 119.518 120.200 -0.210 0.000 2.641 247 E HA 0.205 4.562 4.350 0.012 0.000 0.224 247 E C 0.143 176.743 176.600 0.000 0.000 0.951 247 E CA 0.149 56.525 56.400 -0.040 0.000 1.102 247 E CB 1.137 30.901 29.700 0.107 0.000 1.091 247 E HN 0.365 nan 8.360 nan 0.000 0.507 248 G N 2.422 111.209 108.800 -0.023 0.000 2.198 248 G HA2 -0.327 3.640 3.960 0.012 0.000 0.260 248 G HA3 -0.327 3.640 3.960 0.012 0.000 0.260 248 G C 0.030 174.929 174.900 -0.000 0.000 1.025 248 G CA 0.426 45.517 45.100 -0.014 0.000 0.769 248 G HN 0.227 nan 8.290 nan 0.000 0.507 249 Q N -0.042 119.771 119.800 0.021 0.000 2.221 249 Q HA 0.363 4.710 4.340 0.012 0.000 0.242 249 Q C -0.568 175.432 176.000 -0.000 0.000 0.940 249 Q CA -0.678 55.130 55.803 0.009 0.000 0.896 249 Q CB 1.082 29.830 28.738 0.016 0.000 1.226 249 Q HN 0.316 nan 8.270 nan 0.000 0.463 250 D N 2.107 122.493 120.400 -0.022 0.000 2.422 250 D HA 0.149 4.796 4.640 0.012 0.000 0.227 250 D C -0.469 175.797 176.300 -0.057 0.000 1.190 250 D CA 0.085 54.052 54.000 -0.054 0.000 0.905 250 D CB 0.727 41.467 40.800 -0.101 0.000 1.034 250 D HN 0.116 nan 8.370 nan 0.000 0.507 251 V N 2.528 122.425 119.914 -0.028 0.000 2.863 251 V HA 0.318 4.445 4.120 0.012 0.000 0.307 251 V C 0.620 176.684 176.094 -0.050 0.000 1.061 251 V CA -0.808 61.491 62.300 -0.001 0.000 1.024 251 V CB 2.094 33.968 31.823 0.086 0.000 1.049 251 V HN 0.373 nan 8.190 nan 0.000 0.471 252 L N 3.425 124.623 121.223 -0.041 0.000 2.307 252 L HA 0.557 4.905 4.340 0.012 0.000 0.284 252 L C -1.061 175.726 176.870 -0.139 0.000 1.023 252 L CA -0.642 54.114 54.840 -0.142 0.000 0.810 252 L CB 1.649 43.632 42.059 -0.126 0.000 1.231 252 L HN 0.492 nan 8.230 nan 0.000 0.423 253 L N 4.509 125.569 121.223 -0.271 0.000 2.342 253 L HA 0.516 4.863 4.340 0.012 0.000 0.276 253 L C -1.190 175.468 176.870 -0.352 0.000 0.997 253 L CA 0.098 54.820 54.840 -0.196 0.000 0.838 253 L CB 1.158 43.134 42.059 -0.138 0.000 1.224 253 L HN 0.210 nan 8.230 nan 0.000 0.416 254 F N 5.701 125.593 119.950 -0.098 0.000 2.394 254 F HA 0.534 5.068 4.527 0.012 0.000 0.340 254 F C 0.251 175.818 175.800 -0.388 0.000 1.105 254 F CA -0.221 57.659 58.000 -0.199 0.000 1.124 254 F CB 1.150 40.084 39.000 -0.109 0.000 1.145 254 F HN 0.257 nan 8.300 nan 0.000 0.505 255 I N 3.195 123.653 120.570 -0.186 0.000 2.411 255 I HA 0.213 4.390 4.170 0.012 0.000 0.284 255 I C -1.067 174.923 176.117 -0.211 0.000 1.012 255 I CA -0.384 60.763 61.300 -0.255 0.000 1.119 255 I CB 1.336 39.198 38.000 -0.231 0.000 1.261 255 I HN 0.442 nan 8.210 nan 0.000 0.448 256 D N 6.347 126.570 120.400 -0.294 0.000 2.454 256 D HA 0.284 4.932 4.640 0.012 0.000 0.247 256 D C -1.054 175.231 176.300 -0.025 0.000 1.129 256 D CA -0.286 53.649 54.000 -0.109 0.000 0.877 256 D CB 1.208 42.000 40.800 -0.014 0.000 1.082 256 D HN 0.682 nan 8.370 nan 0.000 0.537 257 N N 1.883 120.602 118.700 0.031 0.000 2.284 257 N HA 0.228 4.975 4.740 0.012 0.000 0.289 257 N C 0.589 176.156 175.510 0.095 0.000 1.179 257 N CA -0.752 52.327 53.050 0.048 0.000 0.774 257 N CB 1.551 40.091 38.487 0.089 0.000 1.548 257 N HN 0.065 nan 8.380 nan 0.000 0.473 258 I N 1.088 121.699 120.570 0.067 0.000 2.264 258 I HA -0.093 4.085 4.170 0.012 0.000 0.248 258 I C 1.505 177.767 176.117 0.241 0.000 1.111 258 I CA 1.272 62.631 61.300 0.098 0.000 1.382 258 I CB -0.388 37.610 38.000 -0.003 0.000 1.060 258 I HN 0.751 nan 8.210 nan 0.000 0.418 259 F N 1.462 121.481 119.950 0.115 0.000 2.161 259 F HA -0.218 4.317 4.527 0.014 0.000 0.300 259 F C 2.479 178.370 175.800 0.152 0.000 1.089 259 F CA 1.699 59.794 58.000 0.158 0.000 1.282 259 F CB -0.362 38.771 39.000 0.222 0.000 1.010 259 F HN -0.038 nan 8.300 nan 0.000 0.485 260 R N -0.932 119.636 120.500 0.113 0.000 2.148 260 R HA -0.140 4.207 4.340 0.012 0.000 0.223 260 R C 2.224 178.510 176.300 -0.023 0.000 1.088 260 R CA 1.319 57.410 56.100 -0.017 0.000 0.985 260 R CB -0.830 29.521 30.300 0.086 0.000 0.880 260 R HN 0.433 nan 8.270 nan 0.000 0.451 261 F N 1.665 121.565 119.950 -0.084 0.000 2.102 261 F HA -0.198 4.337 4.527 0.014 0.000 0.298 261 F C 2.069 177.806 175.800 -0.104 0.000 1.105 261 F CA 1.683 59.634 58.000 -0.081 0.000 1.239 261 F CB -0.505 38.453 39.000 -0.069 0.000 0.991 261 F HN -0.185 nan 8.300 nan 0.000 0.474 262 T N 0.480 114.875 114.554 -0.266 0.000 2.708 262 T HA -0.187 4.170 4.350 0.012 0.000 0.266 262 T C 1.892 176.390 174.700 -0.335 0.000 1.037 262 T CA 1.545 63.426 62.100 -0.365 0.000 1.146 262 T CB -0.241 68.522 68.868 -0.175 0.000 0.865 262 T HN 0.279 nan 8.240 nan 0.000 0.435 263 Q N 0.514 120.065 119.800 -0.414 0.000 2.119 263 Q HA 0.055 4.402 4.340 0.012 0.000 0.201 263 Q C 2.667 178.539 176.000 -0.214 0.000 0.972 263 Q CA 1.403 57.003 55.803 -0.339 0.000 0.847 263 Q CB -0.630 27.831 28.738 -0.461 0.000 0.903 263 Q HN 0.566 nan 8.270 nan 0.000 0.433 264 A N 0.561 123.257 122.820 -0.207 0.000 1.902 264 A HA -0.093 4.234 4.320 0.012 0.000 0.217 264 A C 2.330 179.810 177.584 -0.174 0.000 1.181 264 A CA 1.792 53.739 52.037 -0.150 0.000 0.623 264 A CB -1.071 17.863 19.000 -0.109 0.000 0.818 264 A HN 0.448 nan 8.150 nan 0.000 0.443 265 G N -0.825 107.805 108.800 -0.283 0.000 2.446 265 G HA2 -0.254 3.713 3.960 0.012 0.000 0.217 265 G HA3 -0.254 3.713 3.960 0.012 0.000 0.217 265 G C 1.941 176.756 174.900 -0.142 0.000 1.168 265 G CA 1.555 46.501 45.100 -0.257 0.000 0.771 265 G HN 0.565 nan 8.290 nan 0.000 0.551 266 S N 0.283 115.911 115.700 -0.120 0.000 2.370 266 S HA -0.131 4.346 4.470 0.012 0.000 0.226 266 S C 2.273 176.829 174.600 -0.073 0.000 1.033 266 S CA 2.015 60.176 58.200 -0.065 0.000 1.011 266 S CB -0.270 62.894 63.200 -0.060 0.000 0.852 266 S HN 0.611 nan 8.310 nan 0.000 0.457 267 E N 0.025 120.174 120.200 -0.084 0.000 2.028 267 E HA -0.076 4.282 4.350 0.012 0.000 0.191 267 E C 2.204 178.776 176.600 -0.048 0.000 0.988 267 E CA 1.348 57.710 56.400 -0.063 0.000 0.799 267 E CB -0.292 29.372 29.700 -0.061 0.000 0.755 267 E HN 0.338 nan 8.360 nan 0.000 0.447 268 V N 1.089 120.972 119.914 -0.051 0.000 2.252 268 V HA -0.322 3.805 4.120 0.012 0.000 0.249 268 V C 2.453 178.529 176.094 -0.029 0.000 1.056 268 V CA 2.102 64.381 62.300 -0.035 0.000 1.022 268 V CB -0.681 31.119 31.823 -0.038 0.000 0.641 268 V HN 0.288 nan 8.190 nan 0.000 0.445 269 S N -0.439 115.240 115.700 -0.036 0.000 2.370 269 S HA -0.237 4.240 4.470 0.012 0.000 0.226 269 S C 2.109 176.698 174.600 -0.019 0.000 1.033 269 S CA 1.803 59.988 58.200 -0.024 0.000 1.011 269 S CB -0.400 62.786 63.200 -0.023 0.000 0.852 269 S HN 0.645 nan 8.310 nan 0.000 0.457 270 A N 1.434 124.238 122.820 -0.026 0.000 1.902 270 A HA 0.045 4.373 4.320 0.012 0.000 0.217 270 A C 2.198 179.772 177.584 -0.017 0.000 1.181 270 A CA 1.457 53.480 52.037 -0.023 0.000 0.623 270 A CB -0.804 18.177 19.000 -0.032 0.000 0.818 270 A HN 0.588 nan 8.150 nan 0.000 0.443 271 L N -0.798 120.414 121.223 -0.017 0.000 2.191 271 L HA -0.115 4.232 4.340 0.012 0.000 0.212 271 L C 1.871 178.737 176.870 -0.006 0.000 1.103 271 L CA 0.774 55.607 54.840 -0.011 0.000 0.769 271 L CB -0.465 41.587 42.059 -0.010 0.000 0.908 271 L HN 0.351 nan 8.230 nan 0.000 0.438 272 L N -0.333 120.886 121.223 -0.005 0.000 2.612 272 L HA 0.144 4.491 4.340 0.012 0.000 0.230 272 L C 1.459 178.329 176.870 0.000 0.000 1.140 272 L CA 0.460 55.300 54.840 0.000 0.000 0.896 272 L CB -0.383 41.677 42.059 0.001 0.000 1.065 272 L HN 0.451 nan 8.230 nan 0.000 0.447 273 G N 0.541 109.339 108.800 -0.002 0.000 2.159 273 G HA2 -0.298 3.669 3.960 0.012 0.000 0.256 273 G HA3 -0.298 3.669 3.960 0.012 0.000 0.256 273 G C 0.332 175.232 174.900 -0.001 0.000 0.977 273 G CA -0.252 44.847 45.100 -0.001 0.000 0.652 273 G HN 0.396 nan 8.290 nan 0.000 0.531 274 R N 0.023 120.522 120.500 -0.001 0.000 2.401 274 R HA 0.402 4.750 4.340 0.012 0.000 0.299 274 R C 1.001 177.301 176.300 0.001 0.000 1.064 274 R CA -0.387 55.713 56.100 0.001 0.000 1.000 274 R CB 0.641 30.942 30.300 0.000 0.000 0.973 274 R HN 0.363 nan 8.270 nan 0.000 0.438 275 I N 5.872 126.444 120.570 0.004 0.000 2.662 275 I HA -0.011 4.166 4.170 0.012 0.000 0.285 275 I C -1.730 174.392 176.117 0.009 0.000 1.161 275 I CA -1.447 59.856 61.300 0.005 0.000 1.415 275 I CB 0.185 38.189 38.000 0.007 0.000 1.385 275 I HN 0.270 nan 8.210 nan 0.000 0.552 276 P HA 0.087 nan 4.420 nan 0.000 0.272 276 P C -0.218 177.099 177.300 0.028 0.000 1.223 276 P CA -0.114 62.994 63.100 0.012 0.000 0.784 276 P CB 0.855 32.551 31.700 -0.007 0.000 0.923 277 S N 0.846 116.578 115.700 0.053 0.000 2.590 277 S HA 0.659 5.136 4.470 0.012 0.000 0.282 277 S C -0.232 174.417 174.600 0.082 0.000 1.136 277 S CA -0.450 57.790 58.200 0.067 0.000 1.030 277 S CB -0.023 63.227 63.200 0.084 0.000 1.195 277 S HN 0.522 nan 8.310 nan 0.000 0.506 278 A N 0.319 123.196 122.820 0.095 0.000 2.587 278 A HA 0.331 4.658 4.320 0.012 0.000 0.233 278 A C 1.044 178.727 177.584 0.166 0.000 1.049 278 A CA 0.524 52.625 52.037 0.106 0.000 0.754 278 A CB -0.896 18.163 19.000 0.099 0.000 0.977 278 A HN 1.637 nan 8.150 nan 0.000 0.509 279 V N 1.133 121.116 119.914 0.114 0.000 3.191 279 V HA -0.319 3.808 4.120 0.012 0.000 0.181 279 V C 1.823 177.878 176.094 -0.066 0.000 0.444 279 V CA 1.687 64.042 62.300 0.093 0.000 1.114 279 V CB -2.504 29.467 31.823 0.247 0.000 1.275 279 V HN 2.955 nan 8.190 nan 0.000 1.153 280 G N -2.471 106.302 108.800 -0.044 0.000 2.162 280 G HA2 -0.350 3.617 3.960 0.012 0.000 0.260 280 G HA3 -0.350 3.617 3.960 0.012 0.000 0.260 280 G C -0.115 174.675 174.900 -0.182 0.000 0.976 280 G CA 0.502 45.529 45.100 -0.122 0.000 0.655 280 G HN 0.887 nan 8.290 nan 0.000 0.533 281 Y N 1.221 121.528 120.300 0.011 0.000 2.299 281 Y HA 0.398 4.955 4.550 0.011 0.000 0.335 281 Y C 1.436 177.325 175.900 -0.018 0.000 1.287 281 Y CA -0.083 58.012 58.100 -0.008 0.000 1.424 281 Y CB 0.437 38.900 38.460 0.004 0.000 1.326 281 Y HN 0.387 nan 8.280 nan 0.000 0.567 282 Q N 3.157 123.049 119.800 0.153 0.000 2.361 282 Q HA 0.030 4.378 4.340 0.012 0.000 0.276 282 Q C -2.274 173.764 176.000 0.064 0.000 1.022 282 Q CA -1.510 54.331 55.803 0.062 0.000 0.898 282 Q CB 0.794 29.541 28.738 0.015 0.000 1.246 282 Q HN 0.396 nan 8.270 nan 0.000 0.410 283 P HA -0.140 nan 4.420 nan 0.000 0.218 283 P C 1.009 178.325 177.300 0.028 0.000 1.148 283 P CA 1.760 64.881 63.100 0.035 0.000 0.822 283 P CB -0.171 31.543 31.700 0.024 0.000 0.784 284 T N -3.405 111.160 114.554 0.018 0.000 3.272 284 T HA 0.094 4.451 4.350 0.012 0.000 0.250 284 T C 1.478 176.184 174.700 0.010 0.000 1.082 284 T CA -0.290 61.819 62.100 0.014 0.000 0.968 284 T CB -0.995 67.876 68.868 0.006 0.000 1.015 284 T HN -0.157 nan 8.240 nan 0.000 0.563 285 L N 1.822 123.053 121.223 0.012 0.000 2.010 285 L HA -0.127 4.220 4.340 0.012 0.000 0.219 285 L C 2.629 179.507 176.870 0.013 0.000 1.077 285 L CA 2.406 57.241 54.840 -0.008 0.000 0.773 285 L CB -1.184 40.863 42.059 -0.020 0.000 0.892 285 L HN 0.395 nan 8.230 nan 0.000 0.436 286 A N -1.861 120.981 122.820 0.037 0.000 1.970 286 A HA -0.107 4.221 4.320 0.012 0.000 0.216 286 A C 2.270 179.911 177.584 0.095 0.000 1.170 286 A CA 1.811 53.894 52.037 0.076 0.000 0.645 286 A CB -1.100 17.939 19.000 0.064 0.000 0.816 286 A HN 0.658 nan 8.150 nan 0.000 0.447 287 T N -2.220 112.374 114.554 0.066 0.000 2.851 287 T HA -0.103 4.255 4.350 0.012 0.000 0.262 287 T C 1.350 176.095 174.700 0.075 0.000 1.043 287 T CA 1.245 63.385 62.100 0.066 0.000 1.140 287 T CB -0.457 68.438 68.868 0.046 0.000 0.872 287 T HN 0.291 nan 8.240 nan 0.000 0.446 288 D N 1.114 121.550 120.400 0.059 0.000 2.133 288 D HA -0.091 4.557 4.640 0.012 0.000 0.195 288 D C 1.899 178.321 176.300 0.203 0.000 0.997 288 D CA 1.263 55.308 54.000 0.075 0.000 0.840 288 D CB -0.376 40.389 40.800 -0.058 0.000 0.947 288 D HN 0.336 nan 8.370 nan 0.000 0.452 289 M N 0.287 119.987 119.600 0.168 0.000 2.236 289 M HA 0.093 4.580 4.480 0.012 0.000 0.266 289 M C 1.910 178.186 176.300 -0.039 0.000 1.070 289 M CA 1.523 56.920 55.300 0.162 0.000 1.137 289 M CB -0.451 32.226 32.600 0.128 0.000 1.378 289 M HN -0.016 nan 8.290 nan 0.000 0.426 290 G N -1.180 107.656 108.800 0.059 0.000 2.404 290 G HA2 -0.208 3.759 3.960 0.012 0.000 0.215 290 G HA3 -0.208 3.759 3.960 0.012 0.000 0.215 290 G C 1.435 176.355 174.900 0.034 0.000 1.174 290 G CA 1.381 46.531 45.100 0.084 0.000 0.780 290 G HN 0.573 nan 8.290 nan 0.000 0.537 291 T N -1.957 112.628 114.554 0.052 0.000 3.007 291 T HA 0.049 4.406 4.350 0.012 0.000 0.270 291 T C 2.102 176.812 174.700 0.017 0.000 1.107 291 T CA 1.308 63.437 62.100 0.048 0.000 1.118 291 T CB 0.003 68.917 68.868 0.076 0.000 0.889 291 T HN 0.143 nan 8.240 nan 0.000 0.506 292 M N 0.247 119.836 119.600 -0.018 0.000 2.412 292 M HA 0.143 4.630 4.480 0.012 0.000 0.263 292 M C 2.117 178.304 176.300 -0.188 0.000 1.122 292 M CA 1.052 56.283 55.300 -0.114 0.000 1.179 292 M CB -0.435 32.044 32.600 -0.202 0.000 1.335 292 M HN 0.120 nan 8.290 nan 0.000 0.465 293 Q N 0.677 120.322 119.800 -0.258 0.000 2.170 293 Q HA -0.137 4.210 4.340 0.012 0.000 0.203 293 Q C 1.704 177.623 176.000 -0.135 0.000 0.976 293 Q CA 1.232 56.857 55.803 -0.297 0.000 0.858 293 Q CB -0.323 28.025 28.738 -0.649 0.000 0.907 293 Q HN 0.574 nan 8.270 nan 0.000 0.433 294 E N 0.432 120.593 120.200 -0.066 0.000 2.274 294 E HA -0.091 4.266 4.350 0.012 0.000 0.194 294 E C 1.899 178.486 176.600 -0.022 0.000 0.996 294 E CA 0.292 56.691 56.400 -0.002 0.000 0.840 294 E CB -0.009 29.714 29.700 0.039 0.000 0.772 294 E HN 0.306 nan 8.360 nan 0.000 0.491 295 R N 0.330 120.803 120.500 -0.046 0.000 2.148 295 R HA 0.022 4.369 4.340 0.012 0.000 0.227 295 R C 0.917 177.181 176.300 -0.060 0.000 1.103 295 R CA 0.467 56.538 56.100 -0.048 0.000 0.983 295 R CB -0.069 30.198 30.300 -0.055 0.000 0.874 295 R HN 0.080 nan 8.270 nan 0.000 0.451 296 I N 1.320 121.840 120.570 -0.083 0.000 2.347 296 I HA 0.049 4.226 4.170 0.012 0.000 0.294 296 I C 0.129 176.205 176.117 -0.069 0.000 1.090 296 I CA 0.410 61.656 61.300 -0.090 0.000 1.314 296 I CB 0.947 38.870 38.000 -0.128 0.000 1.423 296 I HN -0.024 nan 8.210 nan 0.000 0.503 297 T N 3.066 117.584 114.554 -0.061 0.000 2.722 297 T HA 0.211 4.568 4.350 0.012 0.000 0.314 297 T C -0.788 173.880 174.700 -0.052 0.000 1.675 297 T CA -0.537 61.532 62.100 -0.053 0.000 1.003 297 T CB 1.513 70.357 68.868 -0.040 0.000 1.602 297 T HN 0.380 nan 8.240 nan 0.000 0.496 298 T N 2.894 117.416 114.554 -0.053 0.000 2.729 298 T HA 0.540 4.897 4.350 0.012 0.000 0.296 298 T C 0.608 175.276 174.700 -0.052 0.000 0.928 298 T CA -0.374 61.695 62.100 -0.051 0.000 1.045 298 T CB 0.553 69.391 68.868 -0.051 0.000 0.902 298 T HN 0.785 nan 8.240 nan 0.000 0.500 299 T N 0.738 115.264 114.554 -0.046 0.000 2.897 299 T HA 0.417 4.775 4.350 0.012 0.000 0.278 299 T C 1.311 175.985 174.700 -0.044 0.000 0.981 299 T CA -0.990 61.082 62.100 -0.047 0.000 0.973 299 T CB 1.102 69.947 68.868 -0.038 0.000 1.092 299 T HN 0.398 nan 8.240 nan 0.000 0.543 300 K N -0.148 120.226 120.400 -0.044 0.000 2.211 300 K HA -0.061 4.266 4.320 0.012 0.000 0.204 300 K C 2.202 178.784 176.600 -0.030 0.000 1.047 300 K CA 1.241 57.505 56.287 -0.037 0.000 0.935 300 K CB -0.082 32.397 32.500 -0.035 0.000 0.728 300 K HN 0.523 nan 8.250 nan 0.000 0.452 301 K N -0.710 119.672 120.400 -0.031 0.000 2.166 301 K HA 0.020 4.348 4.320 0.012 0.000 0.201 301 K C 0.831 177.416 176.600 -0.026 0.000 1.052 301 K CA 0.893 57.163 56.287 -0.029 0.000 0.969 301 K CB 0.569 33.048 32.500 -0.035 0.000 0.761 301 K HN 0.240 nan 8.250 nan 0.000 0.459 302 G N -1.007 107.777 108.800 -0.027 0.000 2.529 302 G HA2 0.316 4.284 3.960 0.012 0.000 0.238 302 G HA3 0.316 4.284 3.960 0.012 0.000 0.238 302 G C -1.544 173.338 174.900 -0.029 0.000 1.207 302 G CA -0.178 44.908 45.100 -0.022 0.000 0.928 302 G HN 0.178 nan 8.290 nan 0.000 0.495 303 S N -1.279 114.404 115.700 -0.029 0.000 2.547 303 S HA 0.716 5.193 4.470 0.012 0.000 0.270 303 S C -1.400 173.177 174.600 -0.039 0.000 1.150 303 S CA -0.717 57.459 58.200 -0.041 0.000 0.850 303 S CB 1.634 64.801 63.200 -0.056 0.000 1.118 303 S HN 0.788 nan 8.310 nan 0.000 0.461 304 I N 2.087 122.627 120.570 -0.049 0.000 2.362 304 I HA 0.419 4.596 4.170 0.012 0.000 0.289 304 I C -0.419 175.638 176.117 -0.100 0.000 0.994 304 I CA -0.348 60.916 61.300 -0.060 0.000 1.158 304 I CB 2.131 40.101 38.000 -0.051 0.000 1.315 304 I HN 0.676 nan 8.210 nan 0.000 0.451 305 T N 3.975 118.451 114.554 -0.130 0.000 2.779 305 T HA 0.280 4.637 4.350 0.012 0.000 0.280 305 T C -0.224 174.329 174.700 -0.246 0.000 0.987 305 T CA -0.499 61.496 62.100 -0.174 0.000 0.966 305 T CB 1.420 70.191 68.868 -0.162 0.000 0.933 305 T HN 0.479 nan 8.240 nan 0.000 0.442 306 S N 2.456 117.996 115.700 -0.266 0.000 2.437 306 S HA 0.575 5.052 4.470 0.012 0.000 0.305 306 S C -0.324 174.055 174.600 -0.369 0.000 1.109 306 S CA -0.622 57.389 58.200 -0.315 0.000 1.099 306 S CB 0.490 63.539 63.200 -0.253 0.000 1.004 306 S HN 0.487 nan 8.310 nan 0.000 0.475 307 V N 6.183 125.828 119.914 -0.448 0.000 2.370 307 V HA 0.435 4.563 4.120 0.012 0.000 0.279 307 V C -0.370 175.622 176.094 -0.169 0.000 1.029 307 V CA -0.438 61.667 62.300 -0.324 0.000 0.870 307 V CB 1.336 32.986 31.823 -0.289 0.000 0.984 307 V HN 0.848 nan 8.190 nan 0.000 0.451 308 Q N 3.517 123.224 119.800 -0.156 0.000 2.320 308 Q HA 0.653 5.001 4.340 0.012 0.000 0.268 308 Q C -0.249 175.672 176.000 -0.132 0.000 1.023 308 Q CA -0.502 55.214 55.803 -0.144 0.000 0.744 308 Q CB 2.235 30.857 28.738 -0.193 0.000 1.246 308 Q HN 0.868 nan 8.270 nan 0.000 0.462 309 A N 4.320 127.101 122.820 -0.066 0.000 2.488 309 A HA 0.381 4.709 4.320 0.012 0.000 0.249 309 A C -0.166 177.351 177.584 -0.112 0.000 1.083 309 A CA -0.011 51.988 52.037 -0.063 0.000 0.768 309 A CB 0.181 19.198 19.000 0.029 0.000 1.017 309 A HN 0.669 nan 8.150 nan 0.000 0.496 310 I N 2.722 123.143 120.570 -0.248 0.000 2.389 310 I HA 0.193 4.370 4.170 0.012 0.000 0.288 310 I C -0.863 175.183 176.117 -0.119 0.000 0.999 310 I CA -0.334 60.807 61.300 -0.264 0.000 1.129 310 I CB 1.237 38.842 38.000 -0.657 0.000 1.288 310 I HN 0.745 nan 8.210 nan 0.000 0.444 311 Y N 6.549 126.785 120.300 -0.106 0.000 2.326 311 Y HA 0.452 5.009 4.550 0.011 0.000 0.337 311 Y C -0.469 175.293 175.900 -0.230 0.000 1.023 311 Y CA -0.589 57.406 58.100 -0.176 0.000 1.143 311 Y CB 1.475 39.778 38.460 -0.261 0.000 1.183 311 Y HN 0.296 nan 8.280 nan 0.000 0.485 312 V N 9.602 129.013 119.914 -0.838 0.000 2.288 312 V HA 0.282 4.409 4.120 0.012 0.000 0.266 312 V C -2.109 173.440 176.094 -0.909 0.000 1.048 312 V CA -1.970 59.988 62.300 -0.570 0.000 0.842 312 V CB 0.382 32.102 31.823 -0.171 0.000 1.064 312 V HN 0.701 nan 8.190 nan 0.000 0.472 313 P HA 0.082 nan 4.420 nan 0.000 0.265 313 P C 0.654 177.841 177.300 -0.188 0.000 1.193 313 P CA 0.782 63.637 63.100 -0.409 0.000 0.765 313 P CB 0.934 32.612 31.700 -0.036 0.000 0.823 314 A N 3.330 126.095 122.820 -0.092 0.000 2.790 314 A HA -0.257 4.070 4.320 0.012 0.000 0.277 314 A C 0.851 178.399 177.584 -0.059 0.000 1.435 314 A CA 1.401 53.420 52.037 -0.031 0.000 0.877 314 A CB -2.507 16.501 19.000 0.013 0.000 1.007 314 A HN 0.647 nan 8.150 nan 0.000 0.613 315 D N -1.542 118.782 120.400 -0.128 0.000 2.882 315 D HA -0.193 4.454 4.640 0.012 0.000 0.229 315 D C -0.207 176.058 176.300 -0.059 0.000 1.167 315 D CA 1.853 55.796 54.000 -0.094 0.000 0.759 315 D CB -1.154 39.617 40.800 -0.048 0.000 1.088 315 D HN 0.904 nan 8.370 nan 0.000 0.425 316 D N 0.239 120.605 120.400 -0.057 0.000 2.396 316 D HA 0.268 4.915 4.640 0.012 0.000 0.225 316 D C 1.378 177.666 176.300 -0.020 0.000 1.121 316 D CA -0.462 53.522 54.000 -0.027 0.000 0.853 316 D CB 0.548 41.349 40.800 0.001 0.000 1.043 316 D HN 0.080 nan 8.370 nan 0.000 0.500 317 L N 2.596 123.797 121.223 -0.038 0.000 2.465 317 L HA -0.024 4.323 4.340 0.012 0.000 0.224 317 L C 2.148 178.980 176.870 -0.063 0.000 1.145 317 L CA 1.012 55.815 54.840 -0.062 0.000 0.834 317 L CB -0.194 41.770 42.059 -0.159 0.000 0.944 317 L HN 0.476 nan 8.230 nan 0.000 0.451 318 T N -5.057 109.476 114.554 -0.035 0.000 3.107 318 T HA 0.004 4.361 4.350 0.012 0.000 0.249 318 T C 0.494 175.207 174.700 0.021 0.000 1.096 318 T CA -0.447 61.643 62.100 -0.018 0.000 1.012 318 T CB -0.373 68.485 68.868 -0.018 0.000 0.977 318 T HN 0.141 nan 8.240 nan 0.000 0.527 319 D N 2.442 122.868 120.400 0.043 0.000 2.455 319 D HA 0.151 4.799 4.640 0.012 0.000 0.241 319 D C -1.334 174.992 176.300 0.045 0.000 1.138 319 D CA -1.673 52.380 54.000 0.090 0.000 0.877 319 D CB 1.180 42.058 40.800 0.130 0.000 1.187 319 D HN -0.047 nan 8.370 nan 0.000 0.451 320 P HA -0.269 nan 4.420 nan 0.000 0.218 320 P C 0.718 177.857 177.300 -0.268 0.000 1.154 320 P CA 1.954 64.966 63.100 -0.147 0.000 0.872 320 P CB 0.044 31.616 31.700 -0.213 0.000 0.790 321 A N 0.022 122.596 122.820 -0.411 0.000 1.835 321 A HA -0.132 4.195 4.320 0.012 0.000 0.215 321 A C 0.004 177.628 177.584 0.066 0.000 1.199 321 A CA 2.416 54.332 52.037 -0.203 0.000 0.615 321 A CB -2.293 16.755 19.000 0.080 0.000 0.838 321 A HN 0.224 nan 8.150 nan 0.000 0.444 322 P HA -0.097 nan 4.420 nan 0.000 0.217 322 P C 1.618 179.138 177.300 0.367 0.000 1.150 322 P CA 1.903 65.172 63.100 0.281 0.000 0.832 322 P CB -0.210 31.674 31.700 0.306 0.000 0.787 323 A N 0.270 123.204 122.820 0.191 0.000 1.873 323 A HA -0.199 4.129 4.320 0.012 0.000 0.218 323 A C 2.395 180.076 177.584 0.162 0.000 1.193 323 A CA 2.854 54.977 52.037 0.144 0.000 0.629 323 A CB -2.029 17.000 19.000 0.047 0.000 0.826 323 A HN 0.194 nan 8.150 nan 0.000 0.447 324 T N 0.019 114.635 114.554 0.103 0.000 2.684 324 T HA -0.145 4.212 4.350 0.012 0.000 0.267 324 T C 2.016 176.836 174.700 0.200 0.000 1.036 324 T CA 2.067 64.234 62.100 0.112 0.000 1.148 324 T CB -0.724 68.178 68.868 0.057 0.000 0.863 324 T HN 0.625 nan 8.240 nan 0.000 0.436 325 T N 1.597 116.261 114.554 0.184 0.000 2.720 325 T HA -0.056 4.301 4.350 0.012 0.000 0.268 325 T C 1.620 176.384 174.700 0.108 0.000 1.037 325 T CA 1.063 63.248 62.100 0.141 0.000 1.144 325 T CB -0.631 68.252 68.868 0.025 0.000 0.864 325 T HN 0.293 nan 8.240 nan 0.000 0.444 326 F N 1.757 121.759 119.950 0.087 0.000 2.216 326 F HA -0.006 4.528 4.527 0.011 0.000 0.300 326 F C 2.636 178.450 175.800 0.024 0.000 1.085 326 F CA 0.667 58.707 58.000 0.068 0.000 1.326 326 F CB -0.610 38.428 39.000 0.064 0.000 1.027 326 F HN 0.136 nan 8.300 nan 0.000 0.497 327 A N -1.059 121.843 122.820 0.137 0.000 2.084 327 A HA -0.228 4.099 4.320 0.012 0.000 0.221 327 A C 1.756 179.207 177.584 -0.221 0.000 1.161 327 A CA 1.932 53.924 52.037 -0.074 0.000 0.653 327 A CB -0.821 18.068 19.000 -0.185 0.000 0.802 327 A HN 0.515 nan 8.150 nan 0.000 0.457 328 H N -1.657 117.419 119.070 0.011 0.000 2.750 328 H HA 0.296 4.859 4.556 0.012 0.000 0.263 328 H C 0.072 175.362 175.328 -0.063 0.000 0.964 328 H CA -0.176 55.854 56.048 -0.030 0.000 1.205 328 H CB 0.120 29.852 29.762 -0.050 0.000 1.454 328 H HN 0.324 nan 8.280 nan 0.000 0.503 329 L N 2.093 123.326 121.223 0.016 0.000 2.367 329 L HA 0.043 4.391 4.340 0.012 0.000 0.275 329 L C 0.847 177.710 176.870 -0.012 0.000 1.129 329 L CA 0.146 54.953 54.840 -0.055 0.000 0.839 329 L CB 0.897 42.853 42.059 -0.171 0.000 1.133 329 L HN 0.089 nan 8.230 nan 0.000 0.453 330 D N 2.123 122.501 120.400 -0.037 0.000 2.379 330 D HA 0.285 4.932 4.640 0.012 0.000 0.208 330 D C 0.302 176.601 176.300 -0.000 0.000 1.065 330 D CA 0.374 54.364 54.000 -0.016 0.000 0.848 330 D CB 1.292 42.072 40.800 -0.034 0.000 0.949 330 D HN 0.597 nan 8.370 nan 0.000 0.509 331 A N 0.406 123.218 122.820 -0.014 0.000 2.601 331 A HA 0.550 4.878 4.320 0.012 0.000 0.291 331 A C -0.952 176.662 177.584 0.049 0.000 1.075 331 A CA -0.662 51.394 52.037 0.032 0.000 0.671 331 A CB 1.463 20.488 19.000 0.042 0.000 1.277 331 A HN -0.029 nan 8.150 nan 0.000 0.417 332 T N -1.060 113.573 114.554 0.131 0.000 2.881 332 T HA 0.707 5.064 4.350 0.012 0.000 0.290 332 T C -0.669 174.170 174.700 0.231 0.000 1.000 332 T CA -0.459 61.774 62.100 0.222 0.000 0.978 332 T CB 1.479 70.524 68.868 0.295 0.000 0.997 332 T HN 0.703 nan 8.240 nan 0.000 0.443 333 T N 2.902 117.630 114.554 0.290 0.000 2.770 333 T HA 0.479 4.836 4.350 0.012 0.000 0.297 333 T C -0.061 174.824 174.700 0.309 0.000 0.997 333 T CA -0.563 61.708 62.100 0.284 0.000 0.949 333 T CB 0.765 69.831 68.868 0.331 0.000 0.941 333 T HN 0.635 nan 8.240 nan 0.000 0.457 334 V N 5.820 125.855 119.914 0.202 0.000 2.348 334 V HA 0.314 4.441 4.120 0.012 0.000 0.270 334 V C 0.207 176.391 176.094 0.150 0.000 1.037 334 V CA -0.752 61.649 62.300 0.167 0.000 0.872 334 V CB 0.592 32.407 31.823 -0.013 0.000 1.002 334 V HN 0.766 nan 8.190 nan 0.000 0.464 335 L N 4.186 125.520 121.223 0.185 0.000 2.290 335 L HA 0.431 4.778 4.340 0.012 0.000 0.284 335 L C 0.520 177.461 176.870 0.118 0.000 1.078 335 L CA 0.347 55.276 54.840 0.150 0.000 0.815 335 L CB 1.365 43.523 42.059 0.165 0.000 1.162 335 L HN 0.628 nan 8.230 nan 0.000 0.435 336 S N 2.796 118.547 115.700 0.085 0.000 2.449 336 S HA 0.278 4.755 4.470 0.012 0.000 0.310 336 S C 0.873 175.504 174.600 0.051 0.000 1.096 336 S CA -0.757 57.478 58.200 0.059 0.000 1.095 336 S CB 1.394 64.614 63.200 0.034 0.000 1.007 336 S HN 0.737 nan 8.310 nan 0.000 0.474 337 R N 3.994 124.525 120.500 0.052 0.000 2.096 337 R HA -0.050 4.297 4.340 0.012 0.000 0.235 337 R C 1.990 178.304 176.300 0.023 0.000 1.127 337 R CA 1.813 57.941 56.100 0.047 0.000 0.968 337 R CB -0.586 29.743 30.300 0.048 0.000 0.861 337 R HN 0.726 nan 8.270 nan 0.000 0.440 338 A N 1.442 124.270 122.820 0.013 0.000 1.877 338 A HA -0.142 4.186 4.320 0.012 0.000 0.216 338 A C 2.062 179.634 177.584 -0.021 0.000 1.186 338 A CA 1.312 53.347 52.037 -0.003 0.000 0.620 338 A CB -0.411 18.587 19.000 -0.003 0.000 0.822 338 A HN 0.299 nan 8.150 nan 0.000 0.443 339 I N -0.022 120.535 120.570 -0.021 0.000 2.226 339 I HA -0.218 3.959 4.170 0.012 0.000 0.245 339 I C 2.898 178.938 176.117 -0.128 0.000 1.100 339 I CA 1.406 62.674 61.300 -0.052 0.000 1.374 339 I CB -1.625 36.358 38.000 -0.028 0.000 1.057 339 I HN 0.365 nan 8.210 nan 0.000 0.413 340 A N 0.336 123.095 122.820 -0.103 0.000 1.969 340 A HA -0.187 4.140 4.320 0.012 0.000 0.218 340 A C 2.211 179.697 177.584 -0.164 0.000 1.169 340 A CA 1.322 53.251 52.037 -0.180 0.000 0.635 340 A CB -0.577 18.476 19.000 0.088 0.000 0.810 340 A HN 0.462 nan 8.150 nan 0.000 0.445 341 E N -0.289 119.872 120.200 -0.065 0.000 2.268 341 E HA -0.055 4.302 4.350 0.012 0.000 0.195 341 E C 1.287 177.846 176.600 -0.069 0.000 0.995 341 E CA 0.634 57.013 56.400 -0.036 0.000 0.836 341 E CB -0.192 29.501 29.700 -0.013 0.000 0.763 341 E HN 0.637 nan 8.360 nan 0.000 0.491 342 L N -0.517 120.642 121.223 -0.107 0.000 2.599 342 L HA 0.141 4.488 4.340 0.012 0.000 0.230 342 L C 1.419 178.186 176.870 -0.171 0.000 1.141 342 L CA 0.338 55.110 54.840 -0.114 0.000 0.877 342 L CB -0.065 41.942 42.059 -0.087 0.000 1.009 342 L HN 0.265 nan 8.230 nan 0.000 0.447 343 G N 0.305 108.956 108.800 -0.247 0.000 2.179 343 G HA2 -0.251 3.716 3.960 0.012 0.000 0.260 343 G HA3 -0.251 3.716 3.960 0.012 0.000 0.260 343 G C 0.308 174.968 174.900 -0.401 0.000 0.977 343 G CA -0.313 44.621 45.100 -0.277 0.000 0.641 343 G HN 0.186 nan 8.290 nan 0.000 0.533 344 I N 1.242 121.553 120.570 -0.432 0.000 2.421 344 I HA 0.383 4.560 4.170 0.012 0.000 0.291 344 I C -0.163 175.644 176.117 -0.516 0.000 1.089 344 I CA -0.584 60.552 61.300 -0.273 0.000 1.354 344 I CB -0.667 37.261 38.000 -0.119 0.000 1.413 344 I HN 0.062 nan 8.210 nan 0.000 0.513 345 Y N 7.379 127.645 120.300 -0.057 0.000 2.361 345 Y HA 0.441 4.998 4.550 0.012 0.000 0.337 345 Y C -2.151 173.547 175.900 -0.337 0.000 0.965 345 Y CA -3.047 54.946 58.100 -0.179 0.000 1.091 345 Y CB 1.661 39.992 38.460 -0.214 0.000 1.182 345 Y HN 0.417 nan 8.280 nan 0.000 0.450 346 P HA 0.140 nan 4.420 nan 0.000 0.275 346 P C -0.254 177.088 177.300 0.070 0.000 1.228 346 P CA -0.287 62.819 63.100 0.011 0.000 0.786 346 P CB 1.219 32.995 31.700 0.126 0.000 0.927 347 A N 3.178 126.080 122.820 0.136 0.000 2.916 347 A HA 0.209 4.536 4.320 0.012 0.000 0.254 347 A C 0.473 178.102 177.584 0.075 0.000 1.544 347 A CA -0.247 51.831 52.037 0.069 0.000 1.224 347 A CB -1.237 17.828 19.000 0.108 0.000 1.012 347 A HN 0.364 nan 8.150 nan 0.000 0.636 348 V N 1.286 121.245 119.914 0.075 0.000 2.508 348 V HA 0.048 4.175 4.120 0.012 0.000 0.281 348 V C 0.408 176.531 176.094 0.049 0.000 1.041 348 V CA -0.563 61.785 62.300 0.082 0.000 1.016 348 V CB 1.131 33.007 31.823 0.089 0.000 0.984 348 V HN 0.577 nan 8.190 nan 0.000 0.478 349 D N 8.125 128.554 120.400 0.048 0.000 2.338 349 D HA 0.130 4.777 4.640 0.012 0.000 0.255 349 D C -1.313 174.998 176.300 0.019 0.000 1.237 349 D CA -1.705 52.310 54.000 0.025 0.000 0.883 349 D CB 1.890 42.697 40.800 0.013 0.000 1.087 349 D HN 0.294 nan 8.370 nan 0.000 0.485 350 P HA -0.020 nan 4.420 nan 0.000 0.231 350 P C 1.385 178.679 177.300 -0.009 0.000 1.168 350 P CA 0.432 63.531 63.100 -0.002 0.000 0.779 350 P CB 0.594 32.291 31.700 -0.005 0.000 0.844 351 L N -1.212 120.007 121.223 -0.006 0.000 2.470 351 L HA 0.146 4.493 4.340 0.012 0.000 0.219 351 L C 1.925 178.782 176.870 -0.021 0.000 1.071 351 L CA 0.726 55.558 54.840 -0.013 0.000 0.850 351 L CB -0.406 41.647 42.059 -0.010 0.000 1.040 351 L HN -0.148 nan 8.230 nan 0.000 0.475 352 D N -0.418 119.967 120.400 -0.025 0.000 2.240 352 D HA -0.011 4.636 4.640 0.012 0.000 0.206 352 D C 0.683 176.954 176.300 -0.049 0.000 0.963 352 D CA 0.346 54.316 54.000 -0.051 0.000 0.863 352 D CB 0.409 41.170 40.800 -0.066 0.000 0.973 352 D HN 0.017 nan 8.370 nan 0.000 0.501 353 S N 0.322 116.016 115.700 -0.010 0.000 2.531 353 S HA 0.330 4.808 4.470 0.012 0.000 0.279 353 S C 0.274 174.896 174.600 0.035 0.000 1.305 353 S CA -0.299 57.919 58.200 0.029 0.000 1.058 353 S CB 1.024 64.264 63.200 0.067 0.000 0.899 353 S HN 0.280 nan 8.310 nan 0.000 0.493 354 T N -0.342 114.246 114.554 0.057 0.000 2.907 354 T HA 0.794 5.151 4.350 0.012 0.000 0.290 354 T C -0.494 174.254 174.700 0.082 0.000 1.066 354 T CA -0.910 61.224 62.100 0.057 0.000 1.012 354 T CB 1.871 70.770 68.868 0.053 0.000 1.184 354 T HN 0.399 nan 8.240 nan 0.000 0.522 355 S N -1.310 114.431 115.700 0.069 0.000 2.543 355 S HA 0.398 4.875 4.470 0.012 0.000 0.271 355 S C 0.673 175.306 174.600 0.054 0.000 1.148 355 S CA -0.816 57.426 58.200 0.069 0.000 0.914 355 S CB 1.695 64.941 63.200 0.076 0.000 1.096 355 S HN 0.753 nan 8.310 nan 0.000 0.471 356 R N 1.965 122.493 120.500 0.047 0.000 2.148 356 R HA 0.014 4.361 4.340 0.012 0.000 0.227 356 R C 1.734 178.049 176.300 0.026 0.000 1.103 356 R CA 1.818 57.940 56.100 0.036 0.000 0.983 356 R CB -0.371 29.946 30.300 0.028 0.000 0.874 356 R HN 0.804 nan 8.270 nan 0.000 0.451 357 I N -2.708 117.874 120.570 0.019 0.000 3.793 357 I HA 0.124 4.302 4.170 0.012 0.000 0.315 357 I C 0.553 176.664 176.117 -0.010 0.000 1.275 357 I CA -0.086 61.215 61.300 0.001 0.000 1.214 357 I CB 0.200 38.197 38.000 -0.006 0.000 1.018 357 I HN -0.086 nan 8.210 nan 0.000 0.439 358 M N 3.492 123.102 119.600 0.017 0.000 3.070 358 M HA 0.178 4.665 4.480 0.012 0.000 0.275 358 M C -0.877 175.520 176.300 0.161 0.000 1.510 358 M CA 0.927 56.256 55.300 0.049 0.000 1.608 358 M CB -1.476 31.155 32.600 0.052 0.000 1.266 358 M HN 0.330 nan 8.290 nan 0.000 0.514 359 D N 4.599 125.055 120.400 0.094 0.000 2.931 359 D HA 0.305 4.952 4.640 0.012 0.000 0.215 359 D C -2.339 173.885 176.300 -0.127 0.000 1.297 359 D CA -1.069 52.911 54.000 -0.032 0.000 0.892 359 D CB 2.539 43.315 40.800 -0.040 0.000 1.642 359 D HN 0.103 nan 8.370 nan 0.000 0.560 360 P HA -0.073 nan 4.420 nan 0.000 0.220 360 P C 0.646 177.871 177.300 -0.126 0.000 1.148 360 P CA 0.897 63.854 63.100 -0.239 0.000 0.803 360 P CB 0.341 31.795 31.700 -0.410 0.000 0.782 361 N N -0.740 117.881 118.700 -0.132 0.000 2.519 361 N HA -0.034 4.713 4.740 0.012 0.000 0.186 361 N C 1.594 177.074 175.510 -0.049 0.000 1.062 361 N CA 0.562 53.566 53.050 -0.076 0.000 0.910 361 N CB -0.252 38.192 38.487 -0.072 0.000 0.958 361 N HN 0.247 nan 8.380 nan 0.000 0.445 362 I N -1.353 119.187 120.570 -0.050 0.000 3.570 362 I HA -0.028 4.149 4.170 0.012 0.000 0.270 362 I C 1.601 177.702 176.117 -0.026 0.000 1.162 362 I CA 0.206 61.486 61.300 -0.033 0.000 1.413 362 I CB 0.259 38.239 38.000 -0.033 0.000 1.437 362 I HN -0.029 nan 8.210 nan 0.000 0.457 363 V N -1.276 118.610 119.914 -0.046 0.000 3.650 363 V HA 0.615 4.743 4.120 0.012 0.000 0.271 363 V C 0.803 176.927 176.094 0.049 0.000 1.281 363 V CA 0.226 62.494 62.300 -0.054 0.000 1.120 363 V CB -0.724 30.903 31.823 -0.326 0.000 0.856 363 V HN 0.492 nan 8.190 nan 0.000 0.443 364 G N 0.014 108.839 108.800 0.041 0.000 2.650 364 G HA2 -0.115 3.852 3.960 0.012 0.000 0.686 364 G HA3 -0.115 3.852 3.960 0.012 0.000 0.686 364 G C 0.200 175.165 174.900 0.109 0.000 1.205 364 G CA 0.043 45.187 45.100 0.073 0.000 0.781 364 G HN 0.493 nan 8.290 nan 0.000 0.648 365 S N -0.718 115.032 115.700 0.083 0.000 2.423 365 S HA -0.051 4.427 4.470 0.012 0.000 0.231 365 S C 1.870 176.580 174.600 0.183 0.000 1.014 365 S CA 2.087 60.354 58.200 0.111 0.000 0.965 365 S CB -0.124 63.112 63.200 0.061 0.000 0.785 365 S HN 0.625 nan 8.310 nan 0.000 0.495 366 E N -0.661 119.635 120.200 0.159 0.000 2.086 366 E HA -0.118 4.239 4.350 0.012 0.000 0.190 366 E C 1.824 178.538 176.600 0.191 0.000 0.975 366 E CA 0.606 57.095 56.400 0.148 0.000 0.813 366 E CB -0.188 29.576 29.700 0.107 0.000 0.768 366 E HN 0.750 nan 8.360 nan 0.000 0.457 367 H N -1.124 118.010 119.070 0.106 0.000 2.319 367 H HA -0.217 4.346 4.556 0.012 0.000 0.299 367 H C 2.065 177.458 175.328 0.109 0.000 1.092 367 H CA 1.836 57.942 56.048 0.097 0.000 1.302 367 H CB -0.015 29.803 29.762 0.093 0.000 1.373 367 H HN 0.204 nan 8.280 nan 0.000 0.497 368 Y N 1.553 121.966 120.300 0.188 0.000 2.089 368 Y HA -0.252 4.305 4.550 0.012 0.000 0.282 368 Y C 2.103 178.052 175.900 0.082 0.000 1.139 368 Y CA 2.055 60.208 58.100 0.089 0.000 1.123 368 Y CB -0.372 38.110 38.460 0.037 0.000 0.980 368 Y HN 0.302 nan 8.280 nan 0.000 0.493 369 D N -0.677 119.822 120.400 0.166 0.000 2.218 369 D HA -0.149 4.498 4.640 0.012 0.000 0.204 369 D C 2.349 178.648 176.300 -0.003 0.000 0.976 369 D CA 1.333 55.363 54.000 0.050 0.000 0.853 369 D CB -0.233 40.649 40.800 0.137 0.000 0.939 369 D HN 0.329 nan 8.370 nan 0.000 0.481 370 V N 1.297 121.235 119.914 0.039 0.000 2.379 370 V HA -0.167 3.960 4.120 0.012 0.000 0.245 370 V C 2.537 178.621 176.094 -0.017 0.000 1.044 370 V CA 1.591 63.912 62.300 0.034 0.000 1.036 370 V CB -0.633 31.230 31.823 0.067 0.000 0.664 370 V HN 0.160 nan 8.190 nan 0.000 0.453 371 A N 0.012 122.813 122.820 -0.033 0.000 1.877 371 A HA -0.198 4.129 4.320 0.012 0.000 0.216 371 A C 2.368 179.867 177.584 -0.141 0.000 1.186 371 A CA 1.504 53.490 52.037 -0.084 0.000 0.620 371 A CB -0.464 18.518 19.000 -0.029 0.000 0.822 371 A HN 0.389 nan 8.150 nan 0.000 0.443 372 R N -0.712 119.650 120.500 -0.230 0.000 2.073 372 R HA -0.128 4.219 4.340 0.012 0.000 0.234 372 R C 2.412 178.644 176.300 -0.113 0.000 1.134 372 R CA 1.422 57.382 56.100 -0.232 0.000 0.952 372 R CB -1.410 28.670 30.300 -0.366 0.000 0.850 372 R HN 0.545 nan 8.270 nan 0.000 0.433 373 G N 0.536 109.292 108.800 -0.075 0.000 2.440 373 G HA2 -0.208 3.759 3.960 0.012 0.000 0.218 373 G HA3 -0.208 3.759 3.960 0.012 0.000 0.218 373 G C 1.603 176.494 174.900 -0.015 0.000 1.154 373 G CA 0.849 45.933 45.100 -0.027 0.000 0.767 373 G HN 0.171 nan 8.290 nan 0.000 0.552 374 V N 0.390 120.289 119.914 -0.025 0.000 2.307 374 V HA -0.242 3.886 4.120 0.012 0.000 0.245 374 V C 2.907 178.984 176.094 -0.027 0.000 1.045 374 V CA 2.288 64.577 62.300 -0.019 0.000 1.024 374 V CB -0.662 31.112 31.823 -0.081 0.000 0.651 374 V HN 0.422 nan 8.190 nan 0.000 0.449 375 Q N -0.252 119.517 119.800 -0.052 0.000 2.061 375 Q HA -0.297 4.050 4.340 0.012 0.000 0.204 375 Q C 2.336 178.324 176.000 -0.020 0.000 0.984 375 Q CA 2.065 57.844 55.803 -0.041 0.000 0.846 375 Q CB -0.273 28.428 28.738 -0.062 0.000 0.902 375 Q HN 0.461 nan 8.270 nan 0.000 0.421 376 K N 1.162 121.548 120.400 -0.025 0.000 2.032 376 K HA -0.155 4.172 4.320 0.012 0.000 0.209 376 K C 1.694 178.301 176.600 0.012 0.000 1.048 376 K CA 1.308 57.590 56.287 -0.009 0.000 0.927 376 K CB -0.433 32.060 32.500 -0.013 0.000 0.712 376 K HN 0.221 nan 8.250 nan 0.000 0.441 377 I N 0.041 120.620 120.570 0.014 0.000 2.394 377 I HA -0.189 3.988 4.170 0.012 0.000 0.251 377 I C 1.583 177.738 176.117 0.063 0.000 1.136 377 I CA 0.948 62.265 61.300 0.028 0.000 1.425 377 I CB 0.127 38.131 38.000 0.008 0.000 1.079 377 I HN 0.182 nan 8.210 nan 0.000 0.425 378 L N -0.311 120.947 121.223 0.058 0.000 2.240 378 L HA -0.149 4.198 4.340 0.012 0.000 0.211 378 L C 2.395 179.327 176.870 0.102 0.000 1.106 378 L CA 0.855 55.758 54.840 0.104 0.000 0.793 378 L CB -0.476 41.624 42.059 0.067 0.000 0.927 378 L HN 0.283 nan 8.230 nan 0.000 0.446 379 Q N -0.127 119.705 119.800 0.054 0.000 2.083 379 Q HA -0.169 4.178 4.340 0.012 0.000 0.198 379 Q C 1.707 177.730 176.000 0.038 0.000 0.969 379 Q CA 1.342 57.163 55.803 0.031 0.000 0.838 379 Q CB 0.040 28.785 28.738 0.011 0.000 0.900 379 Q HN 0.431 nan 8.270 nan 0.000 0.436 380 D N -0.144 120.289 120.400 0.055 0.000 2.117 380 D HA -0.166 4.481 4.640 0.012 0.000 0.198 380 D C 1.646 178.004 176.300 0.097 0.000 0.982 380 D CA 0.903 54.938 54.000 0.058 0.000 0.828 380 D CB -0.263 40.569 40.800 0.054 0.000 0.967 380 D HN 0.213 nan 8.370 nan 0.000 0.464 381 Y N 1.949 122.241 120.300 -0.012 0.000 2.207 381 Y HA -0.195 4.362 4.550 0.012 0.000 0.287 381 Y C 2.172 178.063 175.900 -0.014 0.000 1.156 381 Y CA 1.416 59.508 58.100 -0.013 0.000 1.182 381 Y CB -0.122 38.330 38.460 -0.013 0.000 0.979 381 Y HN -0.169 nan 8.280 nan 0.000 0.521 382 K N -0.668 119.667 120.400 -0.108 0.000 2.057 382 K HA -0.122 4.205 4.320 0.012 0.000 0.206 382 K C 2.254 178.771 176.600 -0.138 0.000 1.050 382 K CA 1.344 57.517 56.287 -0.190 0.000 0.935 382 K CB -0.153 32.294 32.500 -0.090 0.000 0.715 382 K HN 0.242 nan 8.250 nan 0.000 0.439 383 S N 1.131 116.789 115.700 -0.069 0.000 2.400 383 S HA -0.108 4.369 4.470 0.012 0.000 0.232 383 S C 1.638 176.204 174.600 -0.056 0.000 1.025 383 S CA 1.055 59.226 58.200 -0.048 0.000 0.993 383 S CB -0.116 63.073 63.200 -0.019 0.000 0.808 383 S HN 0.258 nan 8.310 nan 0.000 0.478 384 L N 0.780 121.964 121.223 -0.064 0.000 2.509 384 L HA 0.104 4.451 4.340 0.012 0.000 0.222 384 L C 2.340 179.153 176.870 -0.096 0.000 1.123 384 L CA 0.400 55.209 54.840 -0.051 0.000 0.856 384 L CB -0.346 41.716 42.059 0.004 0.000 0.985 384 L HN 0.259 nan 8.230 nan 0.000 0.456 385 Q N 0.233 119.927 119.800 -0.177 0.000 2.291 385 Q HA -0.185 4.162 4.340 0.012 0.000 0.205 385 Q C 1.231 177.163 176.000 -0.115 0.000 0.970 385 Q CA 1.360 57.042 55.803 -0.200 0.000 0.876 385 Q CB 0.056 28.615 28.738 -0.299 0.000 0.935 385 Q HN 0.528 nan 8.270 nan 0.000 0.455 386 D N 0.212 120.560 120.400 -0.087 0.000 2.149 386 D HA -0.086 4.561 4.640 0.012 0.000 0.201 386 D C 1.449 177.723 176.300 -0.043 0.000 0.972 386 D CA 0.876 54.842 54.000 -0.058 0.000 0.835 386 D CB 0.085 40.857 40.800 -0.048 0.000 0.966 386 D HN 0.238 nan 8.370 nan 0.000 0.476 387 I N 0.394 120.940 120.570 -0.040 0.000 2.761 387 I HA -0.118 4.059 4.170 0.012 0.000 0.261 387 I C 1.775 177.879 176.117 -0.022 0.000 1.198 387 I CA 0.233 61.518 61.300 -0.026 0.000 1.482 387 I CB -0.033 37.956 38.000 -0.018 0.000 1.100 387 I HN -0.002 nan 8.210 nan 0.000 0.445 388 I N 1.614 122.165 120.570 -0.032 0.000 2.179 388 I HA -0.250 3.928 4.170 0.012 0.000 0.242 388 I C 2.767 178.871 176.117 -0.021 0.000 1.088 388 I CA 1.793 63.079 61.300 -0.024 0.000 1.357 388 I CB -1.232 36.745 38.000 -0.038 0.000 1.051 388 I HN 0.198 nan 8.210 nan 0.000 0.409 389 A N 0.060 122.862 122.820 -0.030 0.000 2.119 389 A HA -0.062 4.265 4.320 0.012 0.000 0.217 389 A C 2.113 179.687 177.584 -0.017 0.000 1.153 389 A CA 0.959 52.982 52.037 -0.024 0.000 0.692 389 A CB -0.218 18.764 19.000 -0.030 0.000 0.799 389 A HN 0.284 nan 8.150 nan 0.000 0.458 390 I N -1.304 119.256 120.570 -0.017 0.000 2.962 390 I HA 0.083 4.260 4.170 0.012 0.000 0.246 390 I C 2.177 178.289 176.117 -0.009 0.000 1.091 390 I CA 0.754 62.047 61.300 -0.013 0.000 1.469 390 I CB -1.202 36.789 38.000 -0.014 0.000 1.324 390 I HN 0.209 nan 8.210 nan 0.000 0.461 391 L N 0.314 121.533 121.223 -0.008 0.000 2.418 391 L HA 0.195 4.542 4.340 0.012 0.000 0.218 391 L C 1.010 177.880 176.870 -0.001 0.000 1.125 391 L CA 0.535 55.373 54.840 -0.004 0.000 0.835 391 L CB -0.351 41.707 42.059 -0.003 0.000 0.953 391 L HN 0.509 nan 8.230 nan 0.000 0.454 392 G N -0.734 108.065 108.800 -0.002 0.000 2.795 392 G HA2 -0.315 3.653 3.960 0.012 0.000 0.664 392 G HA3 -0.315 3.653 3.960 0.012 0.000 0.664 392 G C 0.175 175.079 174.900 0.007 0.000 1.381 392 G CA 0.032 45.134 45.100 0.002 0.000 0.853 392 G HN 0.019 nan 8.290 nan 0.000 0.545 393 M N -0.652 118.955 119.600 0.012 0.000 2.349 393 M HA 0.038 4.525 4.480 0.012 0.000 0.266 393 M C 1.360 177.670 176.300 0.016 0.000 1.076 393 M CA 1.677 56.989 55.300 0.019 0.000 1.126 393 M CB -0.027 32.588 32.600 0.025 0.000 1.392 393 M HN 0.509 nan 8.290 nan 0.000 0.440 394 D N 0.619 121.026 120.400 0.012 0.000 2.352 394 D HA -0.013 4.634 4.640 0.012 0.000 0.236 394 D C 0.870 177.175 176.300 0.008 0.000 1.148 394 D CA 0.426 54.432 54.000 0.010 0.000 0.844 394 D CB 0.186 40.992 40.800 0.009 0.000 0.933 394 D HN 0.276 nan 8.370 nan 0.000 0.507 395 E N -0.335 119.870 120.200 0.008 0.000 2.526 395 E HA 0.138 4.496 4.350 0.012 0.000 0.208 395 E C 0.445 177.049 176.600 0.008 0.000 0.997 395 E CA -0.088 56.316 56.400 0.006 0.000 0.961 395 E CB 1.033 30.735 29.700 0.004 0.000 1.030 395 E HN 0.323 nan 8.360 nan 0.000 0.483 396 L N 1.672 122.902 121.223 0.011 0.000 2.439 396 L HA 0.145 4.492 4.340 0.012 0.000 0.261 396 L C 1.044 177.921 176.870 0.011 0.000 1.153 396 L CA -0.460 54.388 54.840 0.013 0.000 0.808 396 L CB 0.617 42.688 42.059 0.020 0.000 1.126 396 L HN -0.067 nan 8.230 nan 0.000 0.460 397 S N -0.142 115.564 115.700 0.011 0.000 2.600 397 S HA 0.108 4.585 4.470 0.012 0.000 0.265 397 S C 0.782 175.388 174.600 0.010 0.000 1.325 397 S CA -0.730 57.475 58.200 0.009 0.000 1.002 397 S CB 1.034 64.239 63.200 0.008 0.000 0.921 397 S HN 0.575 nan 8.310 nan 0.000 0.554 398 E N 0.740 120.945 120.200 0.008 0.000 2.265 398 E HA -0.164 4.193 4.350 0.012 0.000 0.196 398 E C 1.691 178.295 176.600 0.007 0.000 0.996 398 E CA 1.112 57.517 56.400 0.007 0.000 0.832 398 E CB -0.251 29.453 29.700 0.005 0.000 0.756 398 E HN 0.915 nan 8.360 nan 0.000 0.491 399 E N 0.752 120.956 120.200 0.007 0.000 2.076 399 E HA -0.148 4.209 4.350 0.012 0.000 0.190 399 E C 0.898 177.504 176.600 0.011 0.000 0.979 399 E CA 0.948 57.352 56.400 0.007 0.000 0.807 399 E CB 0.197 29.902 29.700 0.007 0.000 0.761 399 E HN 0.054 nan 8.360 nan 0.000 0.454 400 D N 0.295 120.704 120.400 0.015 0.000 2.234 400 D HA -0.054 4.594 4.640 0.012 0.000 0.205 400 D C 1.608 177.925 176.300 0.029 0.000 0.962 400 D CA 0.695 54.709 54.000 0.024 0.000 0.855 400 D CB 0.087 40.902 40.800 0.024 0.000 0.951 400 D HN 0.090 nan 8.370 nan 0.000 0.500 401 K N -0.107 120.306 120.400 0.020 0.000 2.097 401 K HA -0.070 4.257 4.320 0.012 0.000 0.205 401 K C 1.728 178.333 176.600 0.007 0.000 1.050 401 K CA 0.458 56.756 56.287 0.018 0.000 0.938 401 K CB -0.027 32.482 32.500 0.014 0.000 0.718 401 K HN 0.070 nan 8.250 nan 0.000 0.442 402 L N 1.048 122.272 121.223 0.002 0.000 2.179 402 L HA -0.116 4.231 4.340 0.012 0.000 0.208 402 L C 2.291 179.146 176.870 -0.026 0.000 1.096 402 L CA 1.748 56.581 54.840 -0.012 0.000 0.779 402 L CB -0.621 41.434 42.059 -0.007 0.000 0.922 402 L HN 0.271 nan 8.230 nan 0.000 0.443 403 T N -4.620 109.927 114.554 -0.010 0.000 2.777 403 T HA -0.125 4.232 4.350 0.012 0.000 0.266 403 T C 1.914 176.586 174.700 -0.048 0.000 1.040 403 T CA 1.288 63.379 62.100 -0.015 0.000 1.141 403 T CB -0.992 67.889 68.868 0.021 0.000 0.868 403 T HN 0.086 nan 8.240 nan 0.000 0.444 404 V N 2.175 122.087 119.914 -0.004 0.000 2.287 404 V HA -0.215 3.912 4.120 0.012 0.000 0.248 404 V C 3.068 179.041 176.094 -0.201 0.000 1.053 404 V CA 2.231 64.512 62.300 -0.032 0.000 1.027 404 V CB -1.092 30.800 31.823 0.116 0.000 0.646 404 V HN 0.548 nan 8.190 nan 0.000 0.447 405 S N -0.215 115.417 115.700 -0.113 0.000 2.359 405 S HA -0.270 4.208 4.470 0.012 0.000 0.222 405 S C 2.076 176.558 174.600 -0.197 0.000 1.038 405 S CA 1.915 60.039 58.200 -0.127 0.000 1.051 405 S CB -0.413 62.745 63.200 -0.070 0.000 0.944 405 S HN 0.527 nan 8.310 nan 0.000 0.433 406 R N 1.128 121.523 120.500 -0.175 0.000 2.081 406 R HA 0.018 4.365 4.340 0.012 0.000 0.235 406 R C 2.624 178.781 176.300 -0.238 0.000 1.131 406 R CA 1.213 57.195 56.100 -0.196 0.000 0.960 406 R CB -0.536 29.692 30.300 -0.121 0.000 0.856 406 R HN 0.434 nan 8.270 nan 0.000 0.436 407 A N 1.113 123.765 122.820 -0.280 0.000 1.898 407 A HA -0.154 4.173 4.320 0.012 0.000 0.216 407 A C 2.048 179.370 177.584 -0.437 0.000 1.181 407 A CA 1.169 52.999 52.037 -0.345 0.000 0.620 407 A CB -0.337 18.390 19.000 -0.455 0.000 0.819 407 A HN 0.204 nan 8.150 nan 0.000 0.442 408 R N -0.337 119.824 120.500 -0.565 0.000 2.120 408 R HA -0.109 4.239 4.340 0.012 0.000 0.234 408 R C 2.104 178.267 176.300 -0.229 0.000 1.123 408 R CA 1.660 57.529 56.100 -0.386 0.000 0.975 408 R CB -0.222 29.894 30.300 -0.307 0.000 0.866 408 R HN 0.507 nan 8.270 nan 0.000 0.446 409 K N 0.258 120.478 120.400 -0.300 0.000 2.103 409 K HA -0.028 4.299 4.320 0.012 0.000 0.204 409 K C 1.994 178.388 176.600 -0.343 0.000 1.052 409 K CA 0.960 56.975 56.287 -0.454 0.000 0.945 409 K CB 0.007 32.012 32.500 -0.826 0.000 0.722 409 K HN 0.104 nan 8.250 nan 0.000 0.443 410 I N 1.410 121.862 120.570 -0.197 0.000 2.202 410 I HA -0.311 3.866 4.170 0.012 0.000 0.242 410 I C 2.379 178.605 176.117 0.181 0.000 1.091 410 I CA 1.337 62.676 61.300 0.066 0.000 1.368 410 I CB -0.160 37.908 38.000 0.113 0.000 1.058 410 I HN 0.218 nan 8.210 nan 0.000 0.410 411 Q N 0.216 120.051 119.800 0.059 0.000 2.077 411 Q HA -0.273 4.074 4.340 0.012 0.000 0.206 411 Q C 2.373 178.449 176.000 0.128 0.000 0.989 411 Q CA 1.799 57.651 55.803 0.081 0.000 0.853 411 Q CB -0.168 28.587 28.738 0.028 0.000 0.907 411 Q HN 0.416 nan 8.270 nan 0.000 0.418 412 R N -0.727 119.853 120.500 0.133 0.000 2.119 412 R HA -0.066 4.281 4.340 0.012 0.000 0.222 412 R C 1.823 178.294 176.300 0.284 0.000 1.088 412 R CA 0.757 56.998 56.100 0.235 0.000 0.984 412 R CB -0.119 30.330 30.300 0.249 0.000 0.884 412 R HN 0.163 nan 8.270 nan 0.000 0.447 413 F N 0.658 120.658 119.950 0.083 0.000 2.502 413 F HA 0.014 4.548 4.527 0.012 0.000 0.298 413 F C 1.337 177.231 175.800 0.156 0.000 1.111 413 F CA 0.885 58.895 58.000 0.015 0.000 1.445 413 F CB 0.138 38.974 39.000 -0.273 0.000 1.081 413 F HN -0.055 nan 8.300 nan 0.000 0.558 414 L N -0.538 120.844 121.223 0.264 0.000 2.313 414 L HA -0.024 4.323 4.340 0.012 0.000 0.214 414 L C 1.497 178.388 176.870 0.036 0.000 1.119 414 L CA 0.382 55.353 54.840 0.218 0.000 0.809 414 L CB -0.727 41.442 42.059 0.183 0.000 0.933 414 L HN 0.106 nan 8.230 nan 0.000 0.449 415 S N -0.115 115.591 115.700 0.010 0.000 2.579 415 S HA 0.230 4.707 4.470 0.012 0.000 0.275 415 S C -0.306 174.188 174.600 -0.176 0.000 1.345 415 S CA -0.441 57.711 58.200 -0.081 0.000 1.031 415 S CB 1.563 64.730 63.200 -0.055 0.000 0.892 415 S HN 0.294 nan 8.310 nan 0.000 0.529 416 Q N 1.198 120.846 119.800 -0.253 0.000 2.295 416 Q HA 0.432 4.779 4.340 0.012 0.000 0.268 416 Q C -3.043 172.740 176.000 -0.362 0.000 1.010 416 Q CA -2.117 53.538 55.803 -0.247 0.000 0.856 416 Q CB 2.284 30.957 28.738 -0.108 0.000 1.349 416 Q HN 0.545 nan 8.270 nan 0.000 0.412 417 P HA 0.137 nan 4.420 nan 0.000 0.275 417 P C -1.076 176.260 177.300 0.059 0.000 1.227 417 P CA 0.313 63.324 63.100 -0.149 0.000 0.781 417 P CB 0.399 32.064 31.700 -0.059 0.000 0.906 418 F N 0.924 120.864 119.950 -0.017 0.000 2.450 418 F HA 0.248 4.782 4.527 0.012 0.000 0.332 418 F C 2.204 178.009 175.800 0.010 0.000 1.093 418 F CA -0.761 57.237 58.000 -0.004 0.000 1.003 418 F CB 2.119 41.116 39.000 -0.004 0.000 1.151 418 F HN 0.375 nan 8.300 nan 0.000 0.474 419 Q N 1.496 121.414 119.800 0.198 0.000 2.124 419 Q HA -0.137 4.210 4.340 0.012 0.000 0.202 419 Q C 1.757 177.813 176.000 0.094 0.000 0.977 419 Q CA 1.314 57.179 55.803 0.103 0.000 0.850 419 Q CB 0.080 28.847 28.738 0.048 0.000 0.901 419 Q HN 0.642 nan 8.270 nan 0.000 0.429 420 V N 0.200 120.170 119.914 0.093 0.000 2.913 420 V HA -0.084 4.044 4.120 0.012 0.000 0.260 420 V C 1.377 177.551 176.094 0.134 0.000 1.098 420 V CA 1.485 63.833 62.300 0.080 0.000 1.121 420 V CB -0.084 31.758 31.823 0.031 0.000 0.714 420 V HN 0.461 nan 8.190 nan 0.000 0.487 421 A N -1.463 121.460 122.820 0.171 0.000 2.500 421 A HA 0.235 4.562 4.320 0.012 0.000 0.267 421 A C 1.632 179.320 177.584 0.173 0.000 1.290 421 A CA 0.002 52.150 52.037 0.184 0.000 0.928 421 A CB -0.158 18.913 19.000 0.119 0.000 1.066 421 A HN 0.549 nan 8.150 nan 0.000 0.516 422 E N -0.325 119.954 120.200 0.132 0.000 2.110 422 E HA -0.139 4.218 4.350 0.012 0.000 0.193 422 E C 1.743 178.389 176.600 0.078 0.000 0.988 422 E CA 1.432 57.891 56.400 0.099 0.000 0.804 422 E CB -0.104 29.635 29.700 0.065 0.000 0.745 422 E HN 0.440 nan 8.360 nan 0.000 0.458 423 V N 0.461 120.407 119.914 0.053 0.000 2.343 423 V HA -0.242 3.885 4.120 0.012 0.000 0.247 423 V C 1.889 177.941 176.094 -0.070 0.000 1.051 423 V CA 1.665 63.939 62.300 -0.043 0.000 1.036 423 V CB -0.536 31.212 31.823 -0.125 0.000 0.654 423 V HN 0.224 nan 8.190 nan 0.000 0.451 424 F N 1.080 121.030 119.950 0.000 0.000 2.325 424 F HA -0.118 4.416 4.527 0.012 0.000 0.299 424 F C 2.450 178.256 175.800 0.010 0.000 1.090 424 F CA 1.672 59.668 58.000 -0.006 0.000 1.392 424 F CB -0.206 38.779 39.000 -0.026 0.000 1.053 424 F HN 0.352 nan 8.300 nan 0.000 0.521 425 T N -5.532 109.145 114.554 0.204 0.000 2.955 425 T HA 0.432 4.789 4.350 0.012 0.000 0.251 425 T C 1.849 176.667 174.700 0.197 0.000 1.002 425 T CA 0.546 62.761 62.100 0.192 0.000 0.970 425 T CB 0.528 69.494 68.868 0.162 0.000 1.091 425 T HN 0.303 nan 8.240 nan 0.000 0.495 426 G N 1.480 110.349 108.800 0.115 0.000 2.396 426 G HA2 -0.288 3.679 3.960 0.012 0.000 0.242 426 G HA3 -0.288 3.679 3.960 0.012 0.000 0.242 426 G C 0.007 174.912 174.900 0.010 0.000 1.069 426 G CA 0.311 45.433 45.100 0.037 0.000 0.633 426 G HN 0.786 nan 8.290 nan 0.000 0.517 427 H N 0.252 119.329 119.070 0.011 0.000 2.928 427 H HA 0.471 5.034 4.556 0.012 0.000 0.338 427 H C 0.871 176.202 175.328 0.005 0.000 1.047 427 H CA 0.218 56.266 56.048 -0.000 0.000 1.435 427 H CB 0.791 30.544 29.762 -0.015 0.000 1.428 427 H HN 0.402 nan 8.280 nan 0.000 0.590 428 L N 2.766 124.040 121.223 0.086 0.000 2.410 428 L HA 0.220 4.567 4.340 0.012 0.000 0.273 428 L C 0.985 177.899 176.870 0.074 0.000 1.152 428 L CA 0.003 54.877 54.840 0.058 0.000 0.855 428 L CB 0.400 42.473 42.059 0.023 0.000 1.129 428 L HN 0.777 nan 8.230 nan 0.000 0.463 429 G N 3.950 112.795 108.800 0.074 0.000 2.503 429 G HA2 0.307 4.274 3.960 0.012 0.000 0.257 429 G HA3 0.307 4.274 3.960 0.012 0.000 0.257 429 G C -0.870 174.074 174.900 0.074 0.000 1.214 429 G CA -0.529 44.628 45.100 0.095 0.000 0.839 429 G HN 0.445 nan 8.290 nan 0.000 0.559 430 K N 0.395 120.852 120.400 0.095 0.000 2.378 430 K HA 0.425 4.752 4.320 0.012 0.000 0.252 430 K C -1.482 175.162 176.600 0.073 0.000 0.931 430 K CA -1.014 55.312 56.287 0.063 0.000 0.794 430 K CB 2.470 34.992 32.500 0.036 0.000 1.181 430 K HN 0.307 nan 8.250 nan 0.000 0.425 431 L N 3.173 124.417 121.223 0.035 0.000 2.353 431 L HA 0.343 4.690 4.340 0.012 0.000 0.270 431 L C -1.266 175.611 176.870 0.011 0.000 1.003 431 L CA -0.819 54.031 54.840 0.018 0.000 0.862 431 L CB 1.321 43.376 42.059 -0.006 0.000 1.221 431 L HN 0.297 nan 8.230 nan 0.000 0.430 432 V N 7.312 127.236 119.914 0.016 0.000 2.406 432 V HA 0.434 4.561 4.120 0.012 0.000 0.272 432 V C -1.848 174.255 176.094 0.014 0.000 1.043 432 V CA -1.373 60.935 62.300 0.014 0.000 0.915 432 V CB 0.822 32.649 31.823 0.008 0.000 0.988 432 V HN 0.674 nan 8.190 nan 0.000 0.466 433 P HA 0.092 nan 4.420 nan 0.000 0.270 433 P C 0.768 178.083 177.300 0.024 0.000 1.223 433 P CA -0.405 62.701 63.100 0.011 0.000 0.785 433 P CB 0.717 32.422 31.700 0.010 0.000 0.923 434 L N 2.846 124.083 121.223 0.022 0.000 2.042 434 L HA -0.207 4.140 4.340 0.012 0.000 0.210 434 L C 1.897 178.771 176.870 0.006 0.000 1.076 434 L CA 2.039 56.888 54.840 0.016 0.000 0.749 434 L CB -0.785 41.298 42.059 0.039 0.000 0.893 434 L HN 0.268 nan 8.230 nan 0.000 0.432 435 K N -0.650 119.764 120.400 0.023 0.000 2.148 435 K HA -0.148 4.179 4.320 0.012 0.000 0.204 435 K C 1.943 178.575 176.600 0.054 0.000 1.050 435 K CA 1.562 57.867 56.287 0.031 0.000 0.942 435 K CB -0.078 32.442 32.500 0.034 0.000 0.724 435 K HN 0.531 nan 8.250 nan 0.000 0.446 436 E N -0.132 120.106 120.200 0.062 0.000 2.158 436 E HA -0.071 4.286 4.350 0.012 0.000 0.191 436 E C 1.812 178.501 176.600 0.149 0.000 0.982 436 E CA 0.873 57.328 56.400 0.092 0.000 0.823 436 E CB 0.142 29.888 29.700 0.076 0.000 0.766 436 E HN 0.191 nan 8.360 nan 0.000 0.468 437 T N 1.448 116.084 114.554 0.137 0.000 2.674 437 T HA -0.121 4.236 4.350 0.012 0.000 0.265 437 T C 1.974 176.858 174.700 0.308 0.000 1.039 437 T CA 0.926 63.164 62.100 0.231 0.000 1.150 437 T CB -0.153 68.790 68.868 0.125 0.000 0.864 437 T HN 0.088 nan 8.240 nan 0.000 0.427 438 I N 0.839 121.481 120.570 0.119 0.000 2.142 438 I HA -0.192 3.985 4.170 0.012 0.000 0.240 438 I C 2.606 178.822 176.117 0.166 0.000 1.078 438 I CA 1.396 62.745 61.300 0.083 0.000 1.343 438 I CB -0.358 37.615 38.000 -0.046 0.000 1.046 438 I HN 0.193 nan 8.210 nan 0.000 0.405 439 K N 1.167 121.648 120.400 0.136 0.000 2.020 439 K HA -0.202 4.125 4.320 0.012 0.000 0.212 439 K C 2.133 178.826 176.600 0.155 0.000 1.050 439 K CA 1.943 58.306 56.287 0.128 0.000 0.929 439 K CB -0.567 31.994 32.500 0.103 0.000 0.714 439 K HN 0.383 nan 8.250 nan 0.000 0.443 440 G N 0.382 109.298 108.800 0.193 0.000 2.514 440 G HA2 -0.262 3.706 3.960 0.012 0.000 0.217 440 G HA3 -0.262 3.706 3.960 0.012 0.000 0.217 440 G C 1.290 176.178 174.900 -0.020 0.000 1.198 440 G CA 1.128 46.286 45.100 0.097 0.000 0.780 440 G HN 0.337 nan 8.290 nan 0.000 0.565 441 F N 0.699 120.778 119.950 0.215 0.000 2.293 441 F HA 0.015 4.549 4.527 0.012 0.000 0.300 441 F C 2.882 178.721 175.800 0.064 0.000 1.086 441 F CA 1.387 59.469 58.000 0.138 0.000 1.375 441 F CB -0.196 38.898 39.000 0.158 0.000 1.045 441 F HN 0.182 nan 8.300 nan 0.000 0.516 442 Q N 0.286 120.224 119.800 0.230 0.000 2.096 442 Q HA -0.260 4.087 4.340 0.012 0.000 0.204 442 Q C 1.994 178.049 176.000 0.091 0.000 0.982 442 Q CA 1.851 57.736 55.803 0.136 0.000 0.850 442 Q CB -0.076 28.729 28.738 0.111 0.000 0.901 442 Q HN 0.491 nan 8.270 nan 0.000 0.422 443 Q N -0.519 119.338 119.800 0.095 0.000 2.269 443 Q HA 0.005 4.352 4.340 0.012 0.000 0.201 443 Q C 1.957 177.996 176.000 0.065 0.000 0.946 443 Q CA 0.634 56.477 55.803 0.068 0.000 0.877 443 Q CB 0.255 29.079 28.738 0.142 0.000 0.963 443 Q HN 0.456 nan 8.270 nan 0.000 0.472 444 I N 0.331 120.945 120.570 0.072 0.000 2.252 444 I HA -0.260 3.917 4.170 0.012 0.000 0.245 444 I C 1.970 178.072 176.117 -0.025 0.000 1.102 444 I CA 1.003 62.300 61.300 -0.005 0.000 1.385 444 I CB -0.157 37.719 38.000 -0.207 0.000 1.064 444 I HN 0.174 nan 8.210 nan 0.000 0.414 445 L N 0.758 121.987 121.223 0.009 0.000 2.046 445 L HA -0.183 4.164 4.340 0.012 0.000 0.208 445 L C 2.811 179.680 176.870 -0.002 0.000 1.077 445 L CA 1.415 56.260 54.840 0.009 0.000 0.747 445 L CB -0.624 41.457 42.059 0.037 0.000 0.896 445 L HN 0.231 nan 8.230 nan 0.000 0.432 446 A N -0.462 122.356 122.820 -0.002 0.000 2.019 446 A HA 0.039 4.366 4.320 0.012 0.000 0.219 446 A C 1.716 179.281 177.584 -0.032 0.000 1.164 446 A CA 1.220 53.247 52.037 -0.017 0.000 0.644 446 A CB -0.723 18.262 19.000 -0.025 0.000 0.805 446 A HN 0.591 nan 8.150 nan 0.000 0.449 447 G N -1.051 107.726 108.800 -0.038 0.000 2.164 447 G HA2 -0.189 3.778 3.960 0.012 0.000 0.212 447 G HA3 -0.189 3.778 3.960 0.012 0.000 0.212 447 G C 0.207 175.071 174.900 -0.059 0.000 1.031 447 G CA 0.437 45.517 45.100 -0.034 0.000 0.730 447 G HN 0.578 nan 8.290 nan 0.000 0.501 448 E N -1.164 118.941 120.200 -0.159 0.000 2.442 448 E HA 0.164 4.521 4.350 0.012 0.000 0.195 448 E C 0.600 176.920 176.600 -0.467 0.000 1.030 448 E CA 0.458 56.645 56.400 -0.355 0.000 0.869 448 E CB 0.180 29.539 29.700 -0.570 0.000 0.857 448 E HN 0.772 nan 8.360 nan 0.000 0.505 449 Y N -0.472 119.857 120.300 0.049 0.000 2.721 449 Y HA 0.138 4.695 4.550 0.012 0.000 0.251 449 Y C 0.700 176.547 175.900 -0.089 0.000 1.136 449 Y CA -0.617 57.450 58.100 -0.055 0.000 1.142 449 Y CB 0.705 39.227 38.460 0.103 0.000 1.212 449 Y HN -0.091 nan 8.280 nan 0.000 0.565 450 D N 0.023 120.477 120.400 0.090 0.000 2.178 450 D HA -0.186 4.461 4.640 0.012 0.000 0.201 450 D C 2.087 178.431 176.300 0.075 0.000 0.980 450 D CA 1.609 55.646 54.000 0.061 0.000 0.842 450 D CB -0.209 40.627 40.800 0.060 0.000 0.948 450 D HN 0.606 nan 8.370 nan 0.000 0.472 451 H N 0.026 119.139 119.070 0.071 0.000 2.491 451 H HA 0.027 4.590 4.556 0.012 0.000 0.290 451 H C 0.916 176.297 175.328 0.088 0.000 1.050 451 H CA 0.179 56.264 56.048 0.062 0.000 1.309 451 H CB -0.509 29.277 29.762 0.040 0.000 1.392 451 H HN 0.133 nan 8.280 nan 0.000 0.554 452 L N 3.488 124.519 121.223 -0.320 0.000 2.397 452 L HA 0.192 4.539 4.340 0.012 0.000 0.271 452 L C -1.769 175.125 176.870 0.039 0.000 1.148 452 L CA -1.802 52.949 54.840 -0.148 0.000 0.825 452 L CB 0.740 42.703 42.059 -0.159 0.000 1.117 452 L HN 0.113 nan 8.230 nan 0.000 0.456 453 P HA -0.003 nan 4.420 nan 0.000 0.271 453 P C 0.147 177.531 177.300 0.141 0.000 1.218 453 P CA -0.265 62.870 63.100 0.058 0.000 0.780 453 P CB 0.795 32.508 31.700 0.022 0.000 0.901 454 E N 1.966 122.240 120.200 0.123 0.000 2.077 454 E HA -0.228 4.129 4.350 0.012 0.000 0.193 454 E C 1.152 177.879 176.600 0.211 0.000 0.989 454 E CA 1.100 57.594 56.400 0.156 0.000 0.800 454 E CB -0.069 29.654 29.700 0.038 0.000 0.746 454 E HN 0.311 nan 8.360 nan 0.000 0.452 455 Q N -0.257 119.613 119.800 0.117 0.000 2.488 455 Q HA 0.012 4.359 4.340 0.012 0.000 0.211 455 Q C 1.767 177.846 176.000 0.131 0.000 0.967 455 Q CA 0.860 56.730 55.803 0.112 0.000 0.926 455 Q CB 0.247 29.017 28.738 0.053 0.000 0.992 455 Q HN 0.413 nan 8.270 nan 0.000 0.506 456 A N -0.665 122.185 122.820 0.051 0.000 2.066 456 A HA -0.054 4.273 4.320 0.012 0.000 0.218 456 A C 1.351 178.799 177.584 -0.226 0.000 1.157 456 A CA 0.578 52.528 52.037 -0.146 0.000 0.670 456 A CB -0.367 18.427 19.000 -0.342 0.000 0.804 456 A HN 0.251 nan 8.150 nan 0.000 0.453 457 F N -2.293 117.667 119.950 0.016 0.000 2.789 457 F HA 0.194 4.729 4.527 0.012 0.000 0.300 457 F C 0.780 176.683 175.800 0.172 0.000 1.132 457 F CA -0.317 57.727 58.000 0.073 0.000 1.404 457 F CB -0.240 38.766 39.000 0.010 0.000 1.114 457 F HN 0.296 nan 8.300 nan 0.000 0.584 458 Y N 1.033 121.426 120.300 0.154 0.000 2.346 458 Y HA 0.290 4.847 4.550 0.012 0.000 0.330 458 Y C 0.755 176.671 175.900 0.025 0.000 1.178 458 Y CA -1.726 56.420 58.100 0.077 0.000 1.331 458 Y CB 0.389 38.875 38.460 0.042 0.000 1.253 458 Y HN 0.010 nan 8.280 nan 0.000 0.529 459 M N 4.901 124.059 119.600 -0.736 0.000 2.460 459 M HA -0.183 4.304 4.480 0.012 0.000 0.182 459 M C -1.530 174.606 176.300 -0.272 0.000 0.903 459 M CA 0.686 55.604 55.300 -0.637 0.000 0.555 459 M CB -2.349 29.706 32.600 -0.909 0.000 1.106 459 M HN 0.369 nan 8.290 nan 0.000 0.867 460 V N -0.966 118.849 119.914 -0.165 0.000 3.007 460 V HA 0.868 4.995 4.120 0.012 0.000 0.311 460 V C 1.070 177.103 176.094 -0.101 0.000 1.120 460 V CA -0.062 62.195 62.300 -0.072 0.000 0.980 460 V CB 2.267 34.103 31.823 0.021 0.000 1.033 460 V HN 0.683 nan 8.190 nan 0.000 0.429 461 G N 3.509 112.278 108.800 -0.052 0.000 3.056 461 G HA2 0.268 4.235 3.960 0.012 0.000 0.175 461 G HA3 0.268 4.235 3.960 0.012 0.000 0.175 461 G C -2.198 172.676 174.900 -0.044 0.000 1.894 461 G CA -0.085 44.980 45.100 -0.058 0.000 0.910 461 G HN 0.581 nan 8.290 nan 0.000 0.462 462 P HA 0.124 nan 4.420 nan 0.000 0.272 462 P C 0.619 178.053 177.300 0.224 0.000 1.240 462 P CA -0.480 62.696 63.100 0.128 0.000 0.791 462 P CB 1.336 33.078 31.700 0.071 0.000 0.978 463 I N 0.642 121.358 120.570 0.244 0.000 2.567 463 I HA -0.218 3.959 4.170 0.012 0.000 0.257 463 I C 1.837 177.847 176.117 -0.178 0.000 1.184 463 I CA 1.626 62.881 61.300 -0.075 0.000 1.451 463 I CB -0.636 37.213 38.000 -0.253 0.000 1.089 463 I HN 0.235 nan 8.210 nan 0.000 0.441 464 E N 0.530 120.694 120.200 -0.059 0.000 2.150 464 E HA -0.195 4.162 4.350 0.012 0.000 0.193 464 E C 2.017 178.564 176.600 -0.088 0.000 0.985 464 E CA 1.138 57.499 56.400 -0.065 0.000 0.814 464 E CB -0.154 29.537 29.700 -0.015 0.000 0.752 464 E HN 0.568 nan 8.360 nan 0.000 0.466 465 E N -0.397 119.765 120.200 -0.064 0.000 2.285 465 E HA 0.007 4.364 4.350 0.012 0.000 0.194 465 E C 1.799 178.317 176.600 -0.137 0.000 0.997 465 E CA 0.557 56.916 56.400 -0.069 0.000 0.845 465 E CB 0.065 29.751 29.700 -0.024 0.000 0.782 465 E HN 0.235 nan 8.360 nan 0.000 0.491 466 A N 0.791 123.475 122.820 -0.228 0.000 1.968 466 A HA -0.092 4.236 4.320 0.012 0.000 0.217 466 A C 2.364 179.628 177.584 -0.534 0.000 1.169 466 A CA 0.816 52.561 52.037 -0.486 0.000 0.638 466 A CB -0.220 18.282 19.000 -0.830 0.000 0.812 466 A HN 0.096 nan 8.150 nan 0.000 0.446 467 V N -0.412 119.266 119.914 -0.393 0.000 2.346 467 V HA -0.117 4.011 4.120 0.012 0.000 0.244 467 V C 2.974 178.974 176.094 -0.157 0.000 1.037 467 V CA 1.609 63.752 62.300 -0.262 0.000 1.029 467 V CB -1.130 30.604 31.823 -0.148 0.000 0.663 467 V HN 0.548 nan 8.190 nan 0.000 0.454 468 A N -0.086 122.660 122.820 -0.124 0.000 2.019 468 A HA -0.231 4.096 4.320 0.012 0.000 0.219 468 A C 2.304 179.841 177.584 -0.078 0.000 1.164 468 A CA 2.079 54.069 52.037 -0.078 0.000 0.644 468 A CB -0.402 18.564 19.000 -0.057 0.000 0.805 468 A HN 0.535 nan 8.150 nan 0.000 0.449 469 K N -0.455 119.880 120.400 -0.109 0.000 2.116 469 K HA 0.101 4.428 4.320 0.012 0.000 0.203 469 K C 2.062 178.605 176.600 -0.095 0.000 1.052 469 K CA 0.940 57.174 56.287 -0.089 0.000 0.952 469 K CB -0.252 32.190 32.500 -0.096 0.000 0.729 469 K HN 0.328 nan 8.250 nan 0.000 0.446 470 A N 1.301 124.033 122.820 -0.147 0.000 1.930 470 A HA -0.136 4.191 4.320 0.012 0.000 0.217 470 A C 1.477 179.022 177.584 -0.063 0.000 1.175 470 A CA 1.762 53.724 52.037 -0.125 0.000 0.627 470 A CB -0.389 18.496 19.000 -0.192 0.000 0.815 470 A HN 0.336 nan 8.150 nan 0.000 0.443 471 D N -0.460 119.906 120.400 -0.055 0.000 2.178 471 D HA -0.094 4.553 4.640 0.012 0.000 0.202 471 D C 1.813 178.100 176.300 -0.020 0.000 0.974 471 D CA 1.101 55.086 54.000 -0.026 0.000 0.841 471 D CB -0.184 40.603 40.800 -0.022 0.000 0.953 471 D HN 0.487 nan 8.370 nan 0.000 0.478 472 K N 0.106 120.490 120.400 -0.027 0.000 2.288 472 K HA 0.019 4.347 4.320 0.012 0.000 0.201 472 K C 0.361 176.955 176.600 -0.010 0.000 1.048 472 K CA 0.204 56.481 56.287 -0.017 0.000 0.956 472 K CB 0.102 32.591 32.500 -0.019 0.000 0.746 472 K HN 0.129 nan 8.250 nan 0.000 0.461 473 L N 2.430 123.646 121.223 -0.011 0.000 2.363 473 L HA 0.168 4.515 4.340 0.012 0.000 0.286 473 L C 0.411 177.281 176.870 0.000 0.000 1.106 473 L CA -0.492 54.346 54.840 -0.003 0.000 0.859 473 L CB 0.233 42.290 42.059 -0.003 0.000 1.223 473 L HN 0.203 nan 8.230 nan 0.000 0.446 474 A N 0.000 122.822 122.820 0.003 0.000 2.254 474 A HA 0.000 4.327 4.320 0.012 0.000 0.244 474 A CA 0.000 52.039 52.037 0.004 0.000 0.836 474 A CB 0.000 19.004 19.000 0.006 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486