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_L 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 0.000 174.839 174.700 0.232 0.000 1.109 9 T CA 0.000 62.178 62.100 0.131 0.000 1.349 9 T CB 0.000 68.957 68.868 0.149 0.000 0.612 10 T N 0.600 115.269 114.554 0.191 0.000 2.807 10 T HA 0.758 5.108 4.350 0.000 0.000 0.279 10 T C 0.338 174.954 174.700 -0.140 0.000 0.993 10 T CA -0.304 61.845 62.100 0.082 0.000 0.970 10 T CB 1.371 70.243 68.868 0.006 0.000 0.950 10 T HN 1.062 nan 8.240 nan 0.000 0.441 11 G N 1.932 110.357 108.800 -0.624 0.000 2.537 11 G HA2 0.734 4.694 3.960 0.000 0.000 0.323 11 G HA3 0.734 4.694 3.960 0.000 0.000 0.323 11 G C -1.038 173.507 174.900 -0.591 0.000 1.207 11 G CA -0.938 43.442 45.100 -1.200 0.000 0.976 11 G HN 0.590 nan 8.290 nan 0.000 0.487 12 R N -0.440 119.782 120.500 -0.464 0.000 2.562 12 R HA 0.396 4.736 4.340 0.000 0.000 0.298 12 R C -0.236 175.939 176.300 -0.208 0.000 0.961 12 R CA -0.764 55.185 56.100 -0.253 0.000 0.881 12 R CB 2.426 32.625 30.300 -0.169 0.000 1.159 12 R HN 0.376 nan 8.270 nan 0.000 0.450 13 I N 3.346 123.833 120.570 -0.138 0.000 2.668 13 I HA -0.099 4.071 4.170 0.000 0.000 0.285 13 I C 1.388 177.463 176.117 -0.071 0.000 1.168 13 I CA 0.305 61.551 61.300 -0.089 0.000 1.424 13 I CB 0.824 38.789 38.000 -0.060 0.000 1.377 13 I HN 0.584 nan 8.210 nan 0.000 0.560 14 V N 3.085 122.965 119.914 -0.057 0.000 3.604 14 V HA 0.593 4.713 4.120 0.000 0.000 0.277 14 V C 0.484 176.563 176.094 -0.026 0.000 1.399 14 V CA 0.297 62.572 62.300 -0.042 0.000 1.034 14 V CB 0.276 32.075 31.823 -0.040 0.000 0.824 14 V HN 0.712 nan 8.190 nan 0.000 0.439 15 A N -0.112 122.695 122.820 -0.022 0.000 2.547 15 A HA 0.813 5.133 4.320 0.000 0.000 0.297 15 A C -1.284 176.293 177.584 -0.011 0.000 1.056 15 A CA -0.384 51.645 52.037 -0.014 0.000 0.688 15 A CB 2.203 21.198 19.000 -0.008 0.000 1.282 15 A HN 0.589 nan 8.150 nan 0.000 0.400 16 V N 2.610 122.519 119.914 -0.009 0.000 2.482 16 V HA 0.518 4.638 4.120 0.000 0.000 0.295 16 V C -0.812 175.280 176.094 -0.004 0.000 1.026 16 V CA -0.069 62.228 62.300 -0.006 0.000 0.856 16 V CB 1.313 33.131 31.823 -0.007 0.000 1.001 16 V HN 0.712 nan 8.190 nan 0.000 0.424 17 I N 4.419 124.988 120.570 -0.002 0.000 2.521 17 I HA 0.601 4.771 4.170 0.000 0.000 0.277 17 I C 1.061 177.177 176.117 -0.001 0.000 1.054 17 I CA -0.110 61.189 61.300 -0.002 0.000 1.117 17 I CB 1.317 39.316 38.000 -0.002 0.000 1.217 17 I HN 0.838 nan 8.210 nan 0.000 0.469 18 G N 4.524 113.323 108.800 -0.002 0.000 2.634 18 G HA2 -0.379 3.581 3.960 0.000 0.000 0.309 18 G HA3 -0.379 3.581 3.960 0.000 0.000 0.309 18 G C 0.899 175.799 174.900 0.001 0.000 1.265 18 G CA 0.569 45.668 45.100 -0.001 0.000 0.998 18 G HN 0.839 nan 8.290 nan 0.000 0.551 19 A N -0.704 122.117 122.820 0.001 0.000 2.252 19 A HA 0.551 4.871 4.320 0.000 0.000 0.207 19 A C 0.875 178.464 177.584 0.007 0.000 1.194 19 A CA 1.476 53.515 52.037 0.004 0.000 0.809 19 A CB -0.076 18.926 19.000 0.003 0.000 0.814 19 A HN 1.342 nan 8.150 nan 0.000 0.482 20 V N 0.843 120.761 119.914 0.006 0.000 2.394 20 V HA 0.412 4.532 4.120 0.000 0.000 0.282 20 V C -0.542 175.557 176.094 0.008 0.000 1.031 20 V CA -0.386 61.919 62.300 0.008 0.000 0.881 20 V CB 1.466 33.293 31.823 0.006 0.000 0.982 20 V HN 0.091 nan 8.190 nan 0.000 0.451 21 V N 3.884 123.806 119.914 0.013 0.000 2.588 21 V HA 0.509 4.629 4.120 0.000 0.000 0.304 21 V C -0.947 175.156 176.094 0.015 0.000 1.042 21 V CA -0.834 61.472 62.300 0.010 0.000 0.877 21 V CB 2.228 34.057 31.823 0.010 0.000 0.996 21 V HN 0.790 nan 8.190 nan 0.000 0.425 22 D N 3.161 123.565 120.400 0.006 0.000 2.233 22 D HA 0.586 5.226 4.640 0.000 0.000 0.240 22 D C -0.575 175.720 176.300 -0.008 0.000 1.074 22 D CA -0.077 53.928 54.000 0.008 0.000 0.838 22 D CB 2.231 43.033 40.800 0.003 0.000 1.124 22 D HN 0.278 nan 8.370 nan 0.000 0.475 23 V N 2.137 122.057 119.914 0.010 0.000 2.540 23 V HA 0.350 4.470 4.120 0.000 0.000 0.302 23 V C -0.094 175.981 176.094 -0.032 0.000 1.035 23 V CA -0.917 61.355 62.300 -0.047 0.000 0.873 23 V CB 1.954 33.771 31.823 -0.010 0.000 0.992 23 V HN 0.393 nan 8.190 nan 0.000 0.428 24 Q N 2.823 122.532 119.800 -0.152 0.000 2.293 24 Q HA 0.636 4.976 4.340 0.000 0.000 0.261 24 Q C -1.922 173.934 176.000 -0.239 0.000 0.960 24 Q CA -0.477 55.274 55.803 -0.088 0.000 0.882 24 Q CB 1.490 30.186 28.738 -0.070 0.000 1.275 24 Q HN 0.648 nan 8.270 nan 0.000 0.445 25 F N 1.966 121.883 119.950 -0.055 0.000 2.469 25 F HA 0.246 4.773 4.527 0.000 0.000 0.332 25 F C 0.790 176.568 175.800 -0.037 0.000 1.103 25 F CA -0.659 57.313 58.000 -0.045 0.000 0.979 25 F CB 1.709 40.676 39.000 -0.055 0.000 1.137 25 F HN 0.627 nan 8.300 nan 0.000 0.463 26 D N 0.774 121.250 120.400 0.127 0.000 2.123 26 D HA -0.068 4.572 4.640 0.000 0.000 0.200 26 D C 1.182 177.527 176.300 0.075 0.000 0.976 26 D CA 1.370 55.411 54.000 0.069 0.000 0.831 26 D CB 0.372 41.193 40.800 0.035 0.000 0.974 26 D HN 0.510 nan 8.370 nan 0.000 0.469 27 E N 0.214 120.474 120.200 0.099 0.000 3.686 27 E HA 0.343 4.693 4.350 0.000 0.000 0.357 27 E C 0.893 177.518 176.600 0.041 0.000 0.562 27 E CA -0.360 56.075 56.400 0.059 0.000 2.008 27 E CB -0.841 28.888 29.700 0.049 0.000 2.161 27 E HN 0.000 nan 8.360 nan 0.000 0.464 28 G N 1.172 109.977 108.800 0.008 0.000 2.441 28 G HA2 0.354 4.314 3.960 0.000 0.000 0.243 28 G HA3 0.354 4.314 3.960 0.000 0.000 0.243 28 G C -0.182 174.640 174.900 -0.129 0.000 1.281 28 G CA -0.234 44.843 45.100 -0.039 0.000 0.854 28 G HN 0.048 nan 8.290 nan 0.000 0.560 29 L N 3.632 124.767 121.223 -0.148 0.000 2.350 29 L HA 0.309 4.649 4.340 0.000 0.000 0.275 29 L C -1.563 175.127 176.870 -0.301 0.000 1.099 29 L CA -1.816 52.839 54.840 -0.308 0.000 0.808 29 L CB 1.803 43.696 42.059 -0.277 0.000 1.149 29 L HN 0.379 nan 8.230 nan 0.000 0.442 30 P HA 0.151 nan 4.420 nan 0.000 0.271 30 P C -2.569 174.735 177.300 0.006 0.000 1.226 30 P CA -1.250 61.683 63.100 -0.278 0.000 0.765 30 P CB 0.086 31.559 31.700 -0.378 0.000 0.835 31 P HA 0.089 nan 4.420 nan 0.000 0.270 31 P C 0.556 177.875 177.300 0.032 0.000 1.223 31 P CA -0.022 63.103 63.100 0.043 0.000 0.785 31 P CB 0.674 32.351 31.700 -0.039 0.000 0.923 32 I N 2.021 122.558 120.570 -0.056 0.000 2.815 32 I HA -0.156 4.014 4.170 0.000 0.000 0.291 32 I C 1.618 177.676 176.117 -0.099 0.000 1.209 32 I CA 0.586 61.850 61.300 -0.060 0.000 1.431 32 I CB -0.386 37.543 38.000 -0.118 0.000 1.351 32 I HN 0.448 nan 8.210 nan 0.000 0.585 33 L N 1.511 122.662 121.223 -0.120 0.000 4.800 33 L HA -0.248 4.092 4.340 0.000 0.000 0.400 33 L C 0.178 176.989 176.870 -0.098 0.000 0.857 33 L CA 0.133 54.838 54.840 -0.225 0.000 1.908 33 L CB -1.670 40.137 42.059 -0.419 0.000 1.598 33 L HN 0.702 nan 8.230 nan 0.000 0.593 34 N N 1.153 119.829 118.700 -0.041 0.000 2.479 34 N HA 0.486 5.226 4.740 0.000 0.000 0.257 34 N C 0.295 175.817 175.510 0.021 0.000 1.232 34 N CA 0.895 53.940 53.050 -0.008 0.000 0.920 34 N CB 0.860 39.331 38.487 -0.026 0.000 1.105 34 N HN 0.312 nan 8.380 nan 0.000 0.444 35 A N 2.284 125.127 122.820 0.039 0.000 2.331 35 A HA 0.585 4.905 4.320 0.000 0.000 0.283 35 A C -0.536 177.079 177.584 0.051 0.000 1.142 35 A CA -0.469 51.600 52.037 0.054 0.000 0.812 35 A CB 0.104 19.141 19.000 0.062 0.000 1.074 35 A HN 0.616 nan 8.150 nan 0.000 0.497 36 L N 2.238 123.501 121.223 0.066 0.000 2.362 36 L HA 0.448 4.788 4.340 0.000 0.000 0.275 36 L C -0.501 176.411 176.870 0.070 0.000 0.998 36 L CA -0.780 54.114 54.840 0.089 0.000 0.820 36 L CB 1.910 44.051 42.059 0.137 0.000 1.270 36 L HN 0.608 nan 8.230 nan 0.000 0.415 37 E N 3.135 123.373 120.200 0.065 0.000 2.115 37 E HA 0.286 4.636 4.350 0.000 0.000 0.282 37 E C -0.576 176.046 176.600 0.036 0.000 0.987 37 E CA -0.544 55.882 56.400 0.044 0.000 0.797 37 E CB 2.394 32.114 29.700 0.033 0.000 1.086 37 E HN 0.201 nan 8.360 nan 0.000 0.397 38 V N 4.128 124.058 119.914 0.026 0.000 2.555 38 V HA 0.000 4.120 4.120 0.000 0.000 0.286 38 V C 0.586 176.683 176.094 0.005 0.000 1.044 38 V CA -0.386 61.920 62.300 0.011 0.000 1.026 38 V CB 0.854 32.682 31.823 0.007 0.000 0.981 38 V HN 0.476 nan 8.190 nan 0.000 0.480 39 Q N 2.331 122.128 119.800 -0.004 0.000 2.227 39 Q HA 0.508 4.848 4.340 0.000 0.000 0.245 39 Q C 0.914 176.910 176.000 -0.008 0.000 0.926 39 Q CA 0.279 56.079 55.803 -0.005 0.000 0.895 39 Q CB 1.411 30.143 28.738 -0.010 0.000 1.230 39 Q HN 1.163 nan 8.270 nan 0.000 0.450 40 G N 1.862 110.659 108.800 -0.006 0.000 2.291 40 G HA2 -0.252 3.708 3.960 0.000 0.000 0.271 40 G HA3 -0.252 3.708 3.960 0.000 0.000 0.271 40 G C -0.208 174.690 174.900 -0.004 0.000 1.099 40 G CA 0.039 45.135 45.100 -0.006 0.000 0.919 40 G HN 0.422 nan 8.290 nan 0.000 0.496 41 R N -1.139 119.360 120.500 -0.001 0.000 2.808 41 R HA 0.469 4.809 4.340 0.000 0.000 0.272 41 R C 0.705 177.007 176.300 0.003 0.000 0.995 41 R CA -1.003 55.098 56.100 0.001 0.000 0.917 41 R CB 1.037 31.339 30.300 0.003 0.000 1.217 41 R HN 0.054 nan 8.270 nan 0.000 0.471 42 E N 0.559 120.761 120.200 0.003 0.000 2.047 42 E HA -0.066 4.285 4.350 0.000 0.000 0.191 42 E C 0.622 177.226 176.600 0.006 0.000 0.987 42 E CA 1.578 57.981 56.400 0.004 0.000 0.799 42 E CB 0.094 29.796 29.700 0.004 0.000 0.752 42 E HN 0.678 nan 8.360 nan 0.000 0.449 43 T N -1.221 113.338 114.554 0.007 0.000 2.940 43 T HA 0.558 4.908 4.350 0.000 0.000 0.288 43 T C 0.180 174.887 174.700 0.012 0.000 1.045 43 T CA -0.933 61.173 62.100 0.010 0.000 1.018 43 T CB 1.930 70.804 68.868 0.010 0.000 1.151 43 T HN -0.179 nan 8.240 nan 0.000 0.529 44 R N 0.360 120.869 120.500 0.015 0.000 2.442 44 R HA 0.409 4.749 4.340 0.000 0.000 0.291 44 R C -1.021 175.291 176.300 0.020 0.000 1.069 44 R CA -0.627 55.484 56.100 0.018 0.000 1.022 44 R CB 0.239 30.553 30.300 0.023 0.000 0.976 44 R HN 0.418 nan 8.270 nan 0.000 0.443 45 L N 4.645 125.881 121.223 0.021 0.000 2.353 45 L HA 0.283 4.623 4.340 0.000 0.000 0.270 45 L C -1.056 175.831 176.870 0.029 0.000 1.003 45 L CA -0.547 54.306 54.840 0.022 0.000 0.862 45 L CB 1.708 43.777 42.059 0.017 0.000 1.221 45 L HN 0.267 nan 8.230 nan 0.000 0.430 46 V N 5.955 125.889 119.914 0.034 0.000 2.465 46 V HA 0.406 4.526 4.120 0.000 0.000 0.279 46 V C 0.201 176.322 176.094 0.045 0.000 1.045 46 V CA -0.420 61.906 62.300 0.043 0.000 0.938 46 V CB 1.378 33.230 31.823 0.048 0.000 0.986 46 V HN 0.559 nan 8.190 nan 0.000 0.467 47 L N 4.289 125.543 121.223 0.051 0.000 2.322 47 L HA 0.599 4.939 4.340 0.000 0.000 0.281 47 L C 0.061 176.967 176.870 0.060 0.000 1.014 47 L CA -0.360 54.512 54.840 0.053 0.000 0.815 47 L CB 1.737 43.829 42.059 0.056 0.000 1.247 47 L HN 0.619 nan 8.230 nan 0.000 0.421 48 E N 2.399 122.633 120.200 0.057 0.000 2.134 48 E HA 0.307 4.657 4.350 0.000 0.000 0.278 48 E C -0.969 175.655 176.600 0.040 0.000 0.959 48 E CA -0.779 55.653 56.400 0.054 0.000 0.783 48 E CB 1.782 31.525 29.700 0.072 0.000 1.095 48 E HN 0.347 nan 8.360 nan 0.000 0.399 49 V N 4.194 124.128 119.914 0.034 0.000 2.540 49 V HA 0.023 4.143 4.120 0.000 0.000 0.297 49 V C 0.922 177.031 176.094 0.026 0.000 1.024 49 V CA 1.022 63.349 62.300 0.044 0.000 1.105 49 V CB 0.756 32.610 31.823 0.053 0.000 0.938 49 V HN 0.877 nan 8.190 nan 0.000 0.482 50 A N 4.271 127.116 122.820 0.043 0.000 2.026 50 A HA 0.346 4.666 4.320 0.000 0.000 0.198 50 A C 0.671 178.277 177.584 0.037 0.000 1.390 50 A CA 0.143 52.193 52.037 0.022 0.000 0.915 50 A CB 0.406 19.417 19.000 0.019 0.000 0.974 50 A HN 0.769 nan 8.150 nan 0.000 0.477 51 Q N -0.869 118.980 119.800 0.082 0.000 2.456 51 Q HA 0.417 4.757 4.340 0.000 0.000 0.284 51 Q C -1.593 174.551 176.000 0.239 0.000 1.061 51 Q CA -0.610 55.258 55.803 0.109 0.000 0.799 51 Q CB 1.776 30.553 28.738 0.065 0.000 1.445 51 Q HN 0.571 nan 8.270 nan 0.000 0.411 52 H N 1.707 120.774 119.070 -0.005 0.000 2.597 52 H HA 0.226 4.782 4.556 0.000 0.000 0.303 52 H C 0.406 175.738 175.328 0.007 0.000 1.057 52 H CA -0.247 55.802 56.048 0.002 0.000 1.261 52 H CB 1.007 30.764 29.762 -0.008 0.000 1.397 52 H HN 0.451 nan 8.280 nan 0.000 0.461 53 L N 2.887 124.161 121.223 0.084 0.000 2.554 53 L HA 0.121 4.461 4.340 0.000 0.000 0.226 53 L C 1.229 178.124 176.870 0.042 0.000 1.137 53 L CA 0.483 55.354 54.840 0.051 0.000 0.863 53 L CB -0.084 41.993 42.059 0.030 0.000 0.985 53 L HN 0.890 nan 8.230 nan 0.000 0.451 54 G N 0.193 109.021 108.800 0.046 0.000 2.707 54 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 54 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 54 G C 0.043 174.953 174.900 0.016 0.000 1.315 54 G CA -0.379 44.741 45.100 0.033 0.000 0.832 54 G HN 0.323 nan 8.290 nan 0.000 0.573 55 E N -0.964 119.244 120.200 0.014 0.000 2.476 55 E HA -0.210 4.140 4.350 0.000 0.000 0.251 55 E C 1.056 177.660 176.600 0.007 0.000 1.130 55 E CA 1.133 57.539 56.400 0.009 0.000 0.736 55 E CB -1.528 28.177 29.700 0.007 0.000 1.298 55 E HN 2.027 nan 8.360 nan 0.000 0.400 56 S N -1.963 113.740 115.700 0.004 0.000 3.521 56 S HA -0.216 4.254 4.470 0.000 0.000 0.328 56 S C 0.124 174.736 174.600 0.021 0.000 1.165 56 S CA 1.500 59.705 58.200 0.008 0.000 0.941 56 S CB -0.997 62.223 63.200 0.033 0.000 0.951 56 S HN 0.441 nan 8.310 nan 0.000 0.539 57 T N 1.669 116.219 114.554 -0.007 0.000 2.797 57 T HA 0.607 4.957 4.350 0.000 0.000 0.279 57 T C 0.274 174.957 174.700 -0.028 0.000 0.991 57 T CA -0.372 61.731 62.100 0.006 0.000 0.979 57 T CB 1.755 70.626 68.868 0.004 0.000 0.943 57 T HN 0.474 nan 8.240 nan 0.000 0.444 58 V N 1.593 121.510 119.914 0.005 0.000 2.630 58 V HA 0.757 4.877 4.120 0.000 0.000 0.305 58 V C -0.177 175.943 176.094 0.043 0.000 1.046 58 V CA -1.356 60.939 62.300 -0.008 0.000 0.934 58 V CB 1.578 33.386 31.823 -0.025 0.000 1.003 58 V HN 0.856 nan 8.190 nan 0.000 0.451 59 R N 2.411 122.941 120.500 0.051 0.000 2.393 59 R HA 0.725 5.065 4.340 0.000 0.000 0.310 59 R C -0.184 176.146 176.300 0.050 0.000 0.968 59 R CA 0.251 56.378 56.100 0.045 0.000 0.867 59 R CB 1.535 31.857 30.300 0.037 0.000 1.124 59 R HN 1.155 nan 8.270 nan 0.000 0.450 60 T N 2.141 116.722 114.554 0.044 0.000 2.916 60 T HA 0.529 4.879 4.350 0.000 0.000 0.292 60 T C 0.136 174.856 174.700 0.033 0.000 1.055 60 T CA -1.033 61.094 62.100 0.044 0.000 1.009 60 T CB 1.131 70.033 68.868 0.056 0.000 1.118 60 T HN 0.588 nan 8.240 nan 0.000 0.497 61 I N 0.262 120.852 120.570 0.032 0.000 2.339 61 I HA 0.797 4.967 4.170 0.000 0.000 0.290 61 I C 0.240 176.376 176.117 0.031 0.000 0.994 61 I CA -1.378 59.938 61.300 0.027 0.000 1.191 61 I CB 1.087 39.101 38.000 0.023 0.000 1.343 61 I HN 0.863 nan 8.210 nan 0.000 0.458 62 A N 7.053 129.888 122.820 0.025 0.000 2.388 62 A HA 0.470 4.790 4.320 0.000 0.000 0.257 62 A C 0.801 178.401 177.584 0.027 0.000 1.095 62 A CA -0.460 51.593 52.037 0.026 0.000 0.791 62 A CB 0.581 19.593 19.000 0.019 0.000 1.029 62 A HN 0.879 nan 8.150 nan 0.000 0.489 63 M N 0.770 120.389 119.600 0.032 0.000 2.428 63 M HA 0.191 4.671 4.480 0.000 0.000 0.239 63 M C -0.086 176.230 176.300 0.027 0.000 1.121 63 M CA 0.572 55.892 55.300 0.033 0.000 1.019 63 M CB -0.924 31.701 32.600 0.041 0.000 1.485 63 M HN 0.795 nan 8.290 nan 0.000 0.484 64 D N -1.101 119.312 120.400 0.022 0.000 2.759 64 D HA 0.472 5.112 4.640 0.000 0.000 0.321 64 D C -0.496 175.812 176.300 0.014 0.000 1.267 64 D CA -0.197 53.813 54.000 0.018 0.000 0.933 64 D CB 1.180 41.991 40.800 0.018 0.000 1.431 64 D HN 0.106 nan 8.370 nan 0.000 0.504 65 G N -1.005 107.802 108.800 0.011 0.000 2.559 65 G HA2 0.344 4.304 3.960 0.000 0.000 0.235 65 G HA3 0.344 4.304 3.960 0.000 0.000 0.235 65 G C 0.752 175.656 174.900 0.007 0.000 1.266 65 G CA 0.627 45.732 45.100 0.008 0.000 0.847 65 G HN 0.405 nan 8.290 nan 0.000 0.583 66 T N -1.670 112.886 114.554 0.005 0.000 3.085 66 T HA 0.166 4.516 4.350 0.000 0.000 0.264 66 T C 0.719 175.419 174.700 0.001 0.000 1.019 66 T CA -0.010 62.092 62.100 0.003 0.000 0.910 66 T CB 0.093 68.963 68.868 0.003 0.000 1.059 66 T HN 0.662 nan 8.240 nan 0.000 0.542 67 E N 2.026 122.227 120.200 0.001 0.000 2.452 67 E HA 0.264 4.614 4.350 0.000 0.000 0.261 67 E C 1.185 177.785 176.600 -0.001 0.000 0.987 67 E CA 0.875 57.275 56.400 -0.000 0.000 0.926 67 E CB 0.078 29.779 29.700 0.000 0.000 0.934 67 E HN 0.496 nan 8.360 nan 0.000 0.452 68 G N 2.850 111.648 108.800 -0.003 0.000 2.217 68 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 68 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 68 G C 0.394 175.291 174.900 -0.006 0.000 0.990 68 G CA 0.162 45.260 45.100 -0.004 0.000 0.627 68 G HN 0.499 nan 8.290 nan 0.000 0.522 69 L N 0.986 122.205 121.223 -0.007 0.000 2.485 69 L HA 0.455 4.795 4.340 0.000 0.000 0.275 69 L C 0.635 177.497 176.870 -0.013 0.000 1.207 69 L CA -0.168 54.666 54.840 -0.010 0.000 0.855 69 L CB 1.099 43.153 42.059 -0.009 0.000 1.114 69 L HN 0.011 nan 8.230 nan 0.000 0.485 70 V N 3.442 123.346 119.914 -0.018 0.000 2.628 70 V HA 0.345 4.465 4.120 0.000 0.000 0.306 70 V C 0.158 176.236 176.094 -0.027 0.000 1.045 70 V CA -0.888 61.400 62.300 -0.020 0.000 0.905 70 V CB 1.939 33.751 31.823 -0.019 0.000 0.997 70 V HN 0.667 nan 8.190 nan 0.000 0.436 71 R N 2.580 123.065 120.500 -0.026 0.000 2.458 71 R HA 0.397 4.737 4.340 0.000 0.000 0.303 71 R C 1.251 177.528 176.300 -0.039 0.000 1.013 71 R CA 1.087 57.167 56.100 -0.033 0.000 1.026 71 R CB 0.031 30.315 30.300 -0.027 0.000 0.948 71 R HN 1.176 nan 8.270 nan 0.000 0.417 72 G N 2.009 110.777 108.800 -0.052 0.000 2.238 72 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 72 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 72 G C 0.188 175.050 174.900 -0.064 0.000 0.996 72 G CA -0.264 44.801 45.100 -0.059 0.000 0.632 72 G HN 0.584 nan 8.290 nan 0.000 0.503 73 Q N 1.615 121.382 119.800 -0.055 0.000 2.286 73 Q HA 0.331 4.671 4.340 0.000 0.000 0.290 73 Q C 0.401 176.358 176.000 -0.072 0.000 1.049 73 Q CA 0.388 56.160 55.803 -0.052 0.000 0.923 73 Q CB 0.293 29.008 28.738 -0.038 0.000 1.183 73 Q HN 0.454 nan 8.270 nan 0.000 0.383 74 K N 1.989 122.351 120.400 -0.064 0.000 2.326 74 K HA 0.275 4.596 4.320 0.000 0.000 0.275 74 K C -1.028 175.530 176.600 -0.071 0.000 1.018 74 K CA -0.284 55.955 56.287 -0.079 0.000 0.962 74 K CB 1.030 33.497 32.500 -0.054 0.000 0.953 74 K HN 0.333 nan 8.250 nan 0.000 0.475 75 V N 4.041 123.895 119.914 -0.101 0.000 2.569 75 V HA 0.197 4.317 4.120 0.000 0.000 0.301 75 V C -0.732 175.378 176.094 0.028 0.000 1.044 75 V CA -0.945 61.326 62.300 -0.049 0.000 0.874 75 V CB 1.798 33.573 31.823 -0.080 0.000 1.002 75 V HN 0.619 nan 8.190 nan 0.000 0.424 76 L N 3.891 125.163 121.223 0.082 0.000 2.264 76 L HA 0.566 4.906 4.340 0.000 0.000 0.289 76 L C -0.320 176.647 176.870 0.162 0.000 1.044 76 L CA -0.079 54.833 54.840 0.120 0.000 0.807 76 L CB 1.499 43.594 42.059 0.060 0.000 1.192 76 L HN 0.844 nan 8.230 nan 0.000 0.425 77 D N 2.467 122.991 120.400 0.207 0.000 2.339 77 D HA 0.009 4.649 4.640 0.000 0.000 0.256 77 D C 1.264 177.584 176.300 0.033 0.000 1.214 77 D CA 0.163 54.215 54.000 0.087 0.000 0.877 77 D CB 1.318 42.081 40.800 -0.061 0.000 1.111 77 D HN 0.584 nan 8.370 nan 0.000 0.478 78 S N 2.928 118.641 115.700 0.021 0.000 2.481 78 S HA 0.081 4.551 4.470 0.000 0.000 0.231 78 S C 1.790 176.381 174.600 -0.014 0.000 0.996 78 S CA 0.748 58.950 58.200 0.004 0.000 0.942 78 S CB -0.271 62.934 63.200 0.008 0.000 0.768 78 S HN 1.003 nan 8.310 nan 0.000 0.520 79 G N 0.263 109.049 108.800 -0.022 0.000 2.213 79 G HA2 0.064 4.024 3.960 0.000 0.000 0.236 79 G HA3 0.064 4.024 3.960 0.000 0.000 0.236 79 G C 0.156 175.043 174.900 -0.022 0.000 0.991 79 G CA -0.143 44.939 45.100 -0.030 0.000 0.629 79 G HN 1.531 nan 8.290 nan 0.000 0.517 80 A N -0.385 122.430 122.820 -0.009 0.000 2.569 80 A HA 0.948 5.268 4.320 0.000 0.000 0.290 80 A C -2.810 174.791 177.584 0.028 0.000 1.136 80 A CA -0.859 51.183 52.037 0.008 0.000 0.710 80 A CB 1.133 20.141 19.000 0.014 0.000 1.303 80 A HN 0.079 nan 8.150 nan 0.000 0.413 81 P HA 0.216 nan 4.420 nan 0.000 0.278 81 P C -0.395 176.972 177.300 0.111 0.000 1.270 81 P CA -0.174 62.989 63.100 0.105 0.000 0.800 81 P CB 0.169 31.980 31.700 0.185 0.000 1.142 82 I N 0.588 121.245 120.570 0.145 0.000 2.742 82 I HA -0.058 4.112 4.170 0.000 0.000 0.287 82 I C 1.066 177.242 176.117 0.099 0.000 1.186 82 I CA 0.854 62.219 61.300 0.108 0.000 1.417 82 I CB -0.276 37.782 38.000 0.097 0.000 1.377 82 I HN 0.091 nan 8.210 nan 0.000 0.556 83 R N 7.178 127.747 120.500 0.114 0.000 2.393 83 R HA 0.664 5.004 4.340 0.000 0.000 0.310 83 R C -0.757 175.675 176.300 0.220 0.000 0.968 83 R CA -0.798 55.401 56.100 0.166 0.000 0.867 83 R CB 1.615 32.028 30.300 0.188 0.000 1.124 83 R HN 0.555 nan 8.270 nan 0.000 0.450 84 I N -0.727 119.922 120.570 0.131 0.000 2.740 84 I HA 0.576 4.746 4.170 0.000 0.000 0.303 84 I C -2.660 173.306 176.117 -0.252 0.000 1.044 84 I CA -3.352 57.949 61.300 0.001 0.000 1.064 84 I CB 1.788 39.767 38.000 -0.036 0.000 1.249 84 I HN 0.326 nan 8.210 nan 0.000 0.433 85 P HA 0.149 nan 4.420 nan 0.000 0.263 85 P C -0.724 176.292 177.300 -0.473 0.000 1.195 85 P CA -0.051 62.609 63.100 -0.734 0.000 0.762 85 P CB 0.533 31.901 31.700 -0.552 0.000 0.799 86 V N 1.223 120.821 119.914 -0.527 0.000 2.769 86 V HA 1.034 5.154 4.120 0.000 0.000 0.312 86 V C 0.111 175.634 176.094 -0.953 0.000 1.061 86 V CA -0.266 61.679 62.300 -0.591 0.000 0.931 86 V CB 1.523 33.081 31.823 -0.442 0.000 1.010 86 V HN 0.881 nan 8.190 nan 0.000 0.433 87 G N 3.219 111.277 108.800 -1.236 0.000 2.361 87 G HA2 0.215 4.175 3.960 0.000 0.000 0.331 87 G HA3 0.215 4.175 3.960 0.000 0.000 0.331 87 G C -2.680 171.923 174.900 -0.496 0.000 1.324 87 G CA -0.009 44.271 45.100 -1.367 0.000 0.984 87 G HN 0.608 nan 8.290 nan 0.000 0.586 88 P HA -0.028 nan 4.420 nan 0.000 0.223 88 P C 1.004 178.270 177.300 -0.057 0.000 1.144 88 P CA 1.378 64.513 63.100 0.059 0.000 0.783 88 P CB 0.183 31.927 31.700 0.073 0.000 0.771 89 E N -0.775 119.354 120.200 -0.119 0.000 2.371 89 E HA -0.062 4.288 4.350 0.000 0.000 0.194 89 E C 1.927 178.461 176.600 -0.111 0.000 1.012 89 E CA 1.232 57.566 56.400 -0.111 0.000 0.860 89 E CB -0.905 28.719 29.700 -0.127 0.000 0.811 89 E HN 0.378 nan 8.360 nan 0.000 0.502 90 T N -1.441 113.041 114.554 -0.121 0.000 3.088 90 T HA 0.067 4.417 4.350 0.000 0.000 0.259 90 T C 0.810 175.476 174.700 -0.058 0.000 1.122 90 T CA -0.082 61.959 62.100 -0.099 0.000 1.095 90 T CB -0.233 68.567 68.868 -0.113 0.000 0.930 90 T HN -0.036 nan 8.240 nan 0.000 0.508 91 L N 1.766 122.954 121.223 -0.058 0.000 2.499 91 L HA 0.420 4.760 4.340 0.000 0.000 0.273 91 L C 1.792 178.627 176.870 -0.058 0.000 1.195 91 L CA 0.779 55.568 54.840 -0.084 0.000 0.882 91 L CB 0.034 41.972 42.059 -0.201 0.000 1.133 91 L HN 0.528 nan 8.230 nan 0.000 0.483 92 G N 1.898 110.678 108.800 -0.034 0.000 2.220 92 G HA2 -0.245 3.715 3.960 0.000 0.000 0.269 92 G HA3 -0.245 3.715 3.960 0.000 0.000 0.269 92 G C 0.429 175.341 174.900 0.020 0.000 0.977 92 G CA -0.180 44.918 45.100 -0.004 0.000 0.634 92 G HN 0.490 nan 8.290 nan 0.000 0.539 93 R N 0.149 120.633 120.500 -0.027 0.000 2.457 93 R HA 0.661 5.001 4.340 0.000 0.000 0.284 93 R C 0.516 176.737 176.300 -0.130 0.000 1.024 93 R CA -0.782 55.282 56.100 -0.060 0.000 1.025 93 R CB 0.722 30.978 30.300 -0.074 0.000 1.063 93 R HN 0.378 nan 8.270 nan 0.000 0.493 94 I N 3.536 123.974 120.570 -0.219 0.000 2.336 94 I HA 0.390 4.560 4.170 0.000 0.000 0.292 94 I C 0.645 176.625 176.117 -0.228 0.000 0.991 94 I CA -0.656 60.442 61.300 -0.337 0.000 1.227 94 I CB 1.164 38.827 38.000 -0.561 0.000 1.366 94 I HN 0.411 nan 8.210 nan 0.000 0.466 95 M N 4.099 123.586 119.600 -0.188 0.000 2.716 95 M HA 0.617 5.097 4.480 0.000 0.000 0.307 95 M C -0.867 175.394 176.300 -0.065 0.000 1.223 95 M CA -0.763 54.471 55.300 -0.109 0.000 0.871 95 M CB 1.940 34.488 32.600 -0.087 0.000 1.739 95 M HN 0.535 nan 8.290 nan 0.000 0.475 96 N N 0.494 119.181 118.700 -0.022 0.000 2.593 96 N HA 0.266 5.006 4.740 0.000 0.000 0.304 96 N C 0.486 176.009 175.510 0.023 0.000 1.296 96 N CA -0.756 52.307 53.050 0.021 0.000 0.950 96 N CB 0.137 38.642 38.487 0.030 0.000 1.127 96 N HN 0.599 nan 8.380 nan 0.000 0.587 97 V N -0.432 119.504 119.914 0.037 0.000 2.392 97 V HA -0.128 3.992 4.120 0.000 0.000 0.249 97 V C 1.607 177.716 176.094 0.025 0.000 1.059 97 V CA 1.960 64.280 62.300 0.033 0.000 1.051 97 V CB -0.821 31.027 31.823 0.041 0.000 0.658 97 V HN 0.651 nan 8.190 nan 0.000 0.455 98 I N -2.475 118.113 120.570 0.030 0.000 3.861 98 I HA 0.542 4.712 4.170 0.000 0.000 0.329 98 I C 1.385 177.524 176.117 0.037 0.000 1.321 98 I CA 0.709 62.032 61.300 0.038 0.000 1.126 98 I CB -0.073 37.954 38.000 0.045 0.000 1.018 98 I HN 0.315 nan 8.210 nan 0.000 0.407 99 G N 0.892 109.700 108.800 0.012 0.000 2.234 99 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 99 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 99 G C 0.058 174.947 174.900 -0.018 0.000 0.997 99 G CA -0.072 45.022 45.100 -0.010 0.000 0.623 99 G HN 0.575 nan 8.290 nan 0.000 0.514 100 E N 2.790 122.991 120.200 0.002 0.000 2.502 100 E HA 0.275 4.625 4.350 0.000 0.000 0.261 100 E C -2.018 174.563 176.600 -0.032 0.000 0.974 100 E CA -0.766 55.631 56.400 -0.005 0.000 0.936 100 E CB 0.735 30.439 29.700 0.006 0.000 0.926 100 E HN 0.291 nan 8.360 nan 0.000 0.459 101 P HA 0.001 nan 4.420 nan 0.000 0.271 101 P C -0.004 177.262 177.300 -0.057 0.000 1.216 101 P CA 0.414 63.476 63.100 -0.062 0.000 0.776 101 P CB 0.370 32.036 31.700 -0.057 0.000 0.881 102 I N -1.167 119.351 120.570 -0.087 0.000 3.817 102 I HA 0.269 4.439 4.170 0.000 0.000 0.325 102 I C 0.244 176.288 176.117 -0.121 0.000 1.550 102 I CA -0.273 60.981 61.300 -0.075 0.000 1.100 102 I CB 0.047 38.021 38.000 -0.043 0.000 1.216 102 I HN 0.013 nan 8.210 nan 0.000 0.481 103 D N 0.458 120.768 120.400 -0.149 0.000 2.363 103 D HA 0.021 4.662 4.640 0.000 0.000 0.214 103 D C 0.536 176.797 176.300 -0.065 0.000 1.093 103 D CA -0.110 53.780 54.000 -0.183 0.000 0.837 103 D CB -0.129 40.517 40.800 -0.258 0.000 0.948 103 D HN 0.483 nan 8.370 nan 0.000 0.507 104 E N -0.343 119.833 120.200 -0.041 0.000 2.883 104 E HA -0.261 4.089 4.350 0.000 0.000 0.271 104 E C 0.260 176.861 176.600 0.001 0.000 1.049 104 E CA 0.376 56.770 56.400 -0.010 0.000 0.817 104 E CB -1.072 28.632 29.700 0.006 0.000 1.407 104 E HN 0.379 nan 8.360 nan 0.000 0.434 105 R N 0.068 120.565 120.500 -0.006 0.000 2.586 105 R HA 0.281 4.621 4.340 0.000 0.000 0.306 105 R C 0.836 177.133 176.300 -0.006 0.000 1.079 105 R CA 0.342 56.444 56.100 0.003 0.000 1.083 105 R CB 0.855 31.162 30.300 0.012 0.000 1.306 105 R HN 0.301 nan 8.270 nan 0.000 0.567 106 G N 1.919 110.714 108.800 -0.008 0.000 2.725 106 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 106 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 106 G C -2.575 172.316 174.900 -0.015 0.000 1.357 106 G CA -1.237 43.858 45.100 -0.008 0.000 0.866 106 G HN 0.069 nan 8.290 nan 0.000 0.548 107 P HA 0.410 nan 4.420 nan 0.000 0.269 107 P C 0.154 177.435 177.300 -0.031 0.000 1.215 107 P CA -0.210 62.883 63.100 -0.012 0.000 0.780 107 P CB 0.368 32.070 31.700 0.003 0.000 0.898 108 I N 2.565 123.105 120.570 -0.050 0.000 2.281 108 I HA 0.125 4.296 4.170 0.000 0.000 0.293 108 I C 0.744 176.803 176.117 -0.097 0.000 1.085 108 I CA -0.191 61.058 61.300 -0.086 0.000 1.257 108 I CB 0.051 37.976 38.000 -0.125 0.000 1.430 108 I HN 0.092 nan 8.210 nan 0.000 0.489 109 K N 5.838 126.193 120.400 -0.075 0.000 2.155 109 K HA 0.157 4.477 4.320 0.000 0.000 0.240 109 K C 0.182 176.727 176.600 -0.092 0.000 1.193 109 K CA -0.221 56.032 56.287 -0.057 0.000 1.104 109 K CB -0.123 32.359 32.500 -0.030 0.000 1.558 109 K HN 0.617 nan 8.250 nan 0.000 0.313 110 T N -1.810 112.654 114.554 -0.150 0.000 2.902 110 T HA 0.234 4.584 4.350 0.000 0.000 0.283 110 T C 0.970 175.606 174.700 -0.107 0.000 1.009 110 T CA -1.024 60.954 62.100 -0.203 0.000 1.051 110 T CB 1.681 70.317 68.868 -0.386 0.000 0.999 110 T HN 0.357 nan 8.240 nan 0.000 0.474 111 K N 1.021 121.377 120.400 -0.074 0.000 2.167 111 K HA 0.070 4.390 4.320 0.000 0.000 0.203 111 K C 0.307 176.943 176.600 0.060 0.000 1.052 111 K CA 0.449 56.745 56.287 0.015 0.000 0.956 111 K CB -0.111 32.399 32.500 0.017 0.000 0.735 111 K HN 0.452 nan 8.250 nan 0.000 0.451 112 Q N 0.227 120.003 119.800 -0.041 0.000 2.214 112 Q HA 0.444 4.784 4.340 0.000 0.000 0.251 112 Q C -1.097 174.857 176.000 -0.076 0.000 0.936 112 Q CA -0.361 55.448 55.803 0.011 0.000 0.894 112 Q CB 1.025 29.755 28.738 -0.013 0.000 1.252 112 Q HN 0.009 nan 8.270 nan 0.000 0.448 113 F N 0.189 120.110 119.950 -0.048 0.000 2.577 113 F HA 0.820 5.347 4.527 0.000 0.000 0.318 113 F C -0.459 175.325 175.800 -0.026 0.000 1.065 113 F CA -0.883 57.089 58.000 -0.046 0.000 0.929 113 F CB 2.017 40.998 39.000 -0.030 0.000 1.237 113 F HN 0.540 nan 8.300 nan 0.000 0.468 114 A N 1.489 124.382 122.820 0.121 0.000 2.398 114 A HA 0.809 5.129 4.320 0.000 0.000 0.301 114 A C -1.078 176.552 177.584 0.078 0.000 1.041 114 A CA -0.708 51.377 52.037 0.080 0.000 0.711 114 A CB 0.940 19.960 19.000 0.033 0.000 1.240 114 A HN 1.026 nan 8.150 nan 0.000 0.420 115 A N 1.674 124.539 122.820 0.076 0.000 2.477 115 A HA 0.440 4.760 4.320 0.000 0.000 0.246 115 A C 1.113 178.720 177.584 0.038 0.000 1.078 115 A CA 0.271 52.353 52.037 0.074 0.000 0.770 115 A CB -0.478 18.572 19.000 0.084 0.000 1.011 115 A HN 1.695 nan 8.150 nan 0.000 0.494 116 I N -0.482 120.092 120.570 0.007 0.000 2.928 116 I HA 0.020 4.190 4.170 0.000 0.000 0.266 116 I C 0.289 176.273 176.117 -0.221 0.000 1.234 116 I CA 0.534 61.767 61.300 -0.111 0.000 1.483 116 I CB -0.306 37.596 38.000 -0.162 0.000 1.097 116 I HN 0.519 nan 8.210 nan 0.000 0.455 117 H N 2.652 121.737 119.070 0.025 0.000 2.519 117 H HA 0.782 5.338 4.556 0.000 0.000 0.316 117 H C -0.516 174.822 175.328 0.016 0.000 1.065 117 H CA -0.211 55.850 56.048 0.021 0.000 1.264 117 H CB 1.465 31.239 29.762 0.021 0.000 1.413 117 H HN 0.420 nan 8.280 nan 0.000 0.465 118 A N 3.578 126.459 122.820 0.103 0.000 2.574 118 A HA 0.352 4.672 4.320 0.000 0.000 0.297 118 A C -0.459 177.155 177.584 0.051 0.000 1.062 118 A CA -0.871 51.204 52.037 0.063 0.000 0.686 118 A CB 1.804 20.824 19.000 0.033 0.000 1.285 118 A HN 0.679 nan 8.150 nan 0.000 0.403 119 E N 0.816 121.040 120.200 0.041 0.000 2.349 119 E HA 0.490 4.840 4.350 0.000 0.000 0.265 119 E C 0.485 177.099 176.600 0.024 0.000 1.064 119 E CA -0.224 56.197 56.400 0.035 0.000 0.886 119 E CB 1.360 31.079 29.700 0.032 0.000 1.036 119 E HN 0.860 nan 8.360 nan 0.000 0.413 120 A N 3.479 126.313 122.820 0.024 0.000 2.466 120 A HA 0.193 4.513 4.320 0.000 0.000 0.238 120 A C -2.100 175.495 177.584 0.018 0.000 1.074 120 A CA -1.067 50.979 52.037 0.015 0.000 0.774 120 A CB -0.477 18.535 19.000 0.021 0.000 1.015 120 A HN 0.348 nan 8.150 nan 0.000 0.498 121 P HA 0.013 nan 4.420 nan 0.000 0.261 121 P C -0.048 177.265 177.300 0.021 0.000 1.173 121 P CA 0.427 63.530 63.100 0.005 0.000 0.760 121 P CB 0.341 32.032 31.700 -0.014 0.000 0.783 122 E N 2.158 122.378 120.200 0.033 0.000 2.428 122 E HA -0.054 4.296 4.350 0.000 0.000 0.257 122 E C 0.922 177.576 176.600 0.090 0.000 1.197 122 E CA -0.119 56.324 56.400 0.073 0.000 0.974 122 E CB 0.140 29.883 29.700 0.072 0.000 0.976 122 E HN 0.404 nan 8.360 nan 0.000 0.463 123 F N 1.661 121.612 119.950 0.002 0.000 2.120 123 F HA -0.257 4.270 4.527 0.000 0.000 0.300 123 F C 2.033 177.833 175.800 -0.000 0.000 1.095 123 F CA 1.988 59.989 58.000 0.001 0.000 1.249 123 F CB -0.148 38.852 39.000 0.001 0.000 0.995 123 F HN 0.295 nan 8.300 nan 0.000 0.480 124 V N -2.023 117.968 119.914 0.128 0.000 2.759 124 V HA -0.188 3.932 4.120 0.000 0.000 0.256 124 V C 1.534 177.596 176.094 -0.054 0.000 1.080 124 V CA 2.018 64.338 62.300 0.034 0.000 1.101 124 V CB -0.985 30.888 31.823 0.084 0.000 0.698 124 V HN 0.445 nan 8.190 nan 0.000 0.477 125 E N 0.259 120.429 120.200 -0.050 0.000 2.502 125 E HA 0.154 4.504 4.350 0.000 0.000 0.194 125 E C 0.438 176.984 176.600 -0.090 0.000 1.062 125 E CA -0.098 56.270 56.400 -0.053 0.000 0.867 125 E CB -0.007 29.678 29.700 -0.026 0.000 0.888 125 E HN 0.500 nan 8.360 nan 0.000 0.510 126 M N 0.840 120.342 119.600 -0.163 0.000 2.235 126 M HA 0.125 4.605 4.480 0.000 0.000 0.351 126 M C 0.355 176.557 176.300 -0.164 0.000 1.178 126 M CA -0.223 54.966 55.300 -0.186 0.000 1.143 126 M CB 1.216 33.633 32.600 -0.304 0.000 1.530 126 M HN -0.212 nan 8.290 nan 0.000 0.461 127 S N 1.667 117.298 115.700 -0.115 0.000 2.481 127 S HA 0.267 4.737 4.470 0.000 0.000 0.276 127 S C 1.184 175.724 174.600 -0.099 0.000 1.247 127 S CA -0.777 57.370 58.200 -0.090 0.000 1.053 127 S CB 0.286 63.450 63.200 -0.060 0.000 0.925 127 S HN 0.529 nan 8.310 nan 0.000 0.491 128 V N 2.230 122.088 119.914 -0.093 0.000 3.380 128 V HA 0.280 4.400 4.120 0.000 0.000 0.268 128 V C 0.463 176.526 176.094 -0.050 0.000 1.168 128 V CA 0.595 62.845 62.300 -0.084 0.000 1.156 128 V CB -1.101 30.680 31.823 -0.070 0.000 0.785 128 V HN 0.732 nan 8.190 nan 0.000 0.487 129 E N 0.058 120.233 120.200 -0.041 0.000 2.227 129 E HA 0.560 4.910 4.350 0.000 0.000 0.268 129 E C -0.885 175.702 176.600 -0.022 0.000 0.907 129 E CA -0.623 55.761 56.400 -0.026 0.000 0.786 129 E CB 1.819 31.509 29.700 -0.017 0.000 1.191 129 E HN 0.422 nan 8.360 nan 0.000 0.411 130 Q N 1.578 121.370 119.800 -0.014 0.000 2.290 130 Q HA 0.307 4.647 4.340 0.000 0.000 0.259 130 Q C -0.922 175.079 176.000 0.001 0.000 0.941 130 Q CA -0.254 55.544 55.803 -0.010 0.000 0.912 130 Q CB 1.687 30.419 28.738 -0.009 0.000 1.244 130 Q HN 0.370 nan 8.270 nan 0.000 0.441 131 E N 2.282 122.485 120.200 0.005 0.000 2.266 131 E HA 0.374 4.724 4.350 0.000 0.000 0.268 131 E C -0.719 175.899 176.600 0.030 0.000 0.879 131 E CA -0.711 55.701 56.400 0.021 0.000 0.762 131 E CB 2.127 31.840 29.700 0.022 0.000 1.199 131 E HN 0.466 nan 8.360 nan 0.000 0.422 132 I N 2.286 122.886 120.570 0.050 0.000 2.692 132 I HA -0.034 4.136 4.170 0.000 0.000 0.284 132 I C -0.047 176.112 176.117 0.070 0.000 1.159 132 I CA -0.068 61.274 61.300 0.070 0.000 1.423 132 I CB 0.219 38.280 38.000 0.101 0.000 1.380 132 I HN 0.279 nan 8.210 nan 0.000 0.580 133 L N 7.990 129.245 121.223 0.052 0.000 2.272 133 L HA 0.357 4.697 4.340 0.000 0.000 0.284 133 L C -0.333 176.568 176.870 0.051 0.000 1.045 133 L CA -0.315 54.508 54.840 -0.029 0.000 0.842 133 L CB 0.873 42.852 42.059 -0.133 0.000 1.224 133 L HN 0.291 nan 8.230 nan 0.000 0.430 134 V N 4.460 124.500 119.914 0.210 0.000 2.529 134 V HA 0.068 4.188 4.120 0.000 0.000 0.292 134 V C 1.544 177.759 176.094 0.202 0.000 1.028 134 V CA 0.853 63.271 62.300 0.196 0.000 1.074 134 V CB 0.710 32.632 31.823 0.166 0.000 0.958 134 V HN 0.950 nan 8.190 nan 0.000 0.481 135 T N 0.290 114.854 114.554 0.017 0.000 3.037 135 T HA 0.231 4.581 4.350 0.000 0.000 0.251 135 T C 1.478 176.158 174.700 -0.033 0.000 1.079 135 T CA 0.653 62.728 62.100 -0.042 0.000 1.067 135 T CB 0.338 69.072 68.868 -0.223 0.000 0.948 135 T HN 1.498 nan 8.240 nan 0.000 0.496 136 G N 1.802 110.593 108.800 -0.016 0.000 2.155 136 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 136 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 136 G C 0.004 174.898 174.900 -0.009 0.000 0.983 136 G CA 0.325 45.417 45.100 -0.014 0.000 0.676 136 G HN 0.699 nan 8.290 nan 0.000 0.528 137 I N 0.108 120.664 120.570 -0.023 0.000 2.312 137 I HA 0.271 4.441 4.170 0.000 0.000 0.290 137 I C 1.504 177.632 176.117 0.018 0.000 1.008 137 I CA -0.841 60.480 61.300 0.036 0.000 1.226 137 I CB 1.401 39.423 38.000 0.036 0.000 1.371 137 I HN -0.051 nan 8.210 nan 0.000 0.468 138 K N 3.576 124.000 120.400 0.040 0.000 2.032 138 K HA -0.141 4.179 4.320 0.000 0.000 0.209 138 K C 1.828 178.415 176.600 -0.022 0.000 1.048 138 K CA 1.457 57.764 56.287 0.034 0.000 0.927 138 K CB -0.095 32.447 32.500 0.069 0.000 0.712 138 K HN 0.613 nan 8.250 nan 0.000 0.441 139 V N 0.514 120.422 119.914 -0.010 0.000 2.255 139 V HA -0.255 3.865 4.120 0.000 0.000 0.247 139 V C 2.315 178.386 176.094 -0.039 0.000 1.051 139 V CA 1.716 63.992 62.300 -0.041 0.000 1.018 139 V CB -0.977 30.855 31.823 0.016 0.000 0.641 139 V HN 0.032 nan 8.190 nan 0.000 0.445 140 V N 0.901 120.796 119.914 -0.033 0.000 2.214 140 V HA -0.267 3.853 4.120 0.000 0.000 0.245 140 V C 2.493 178.556 176.094 -0.051 0.000 1.047 140 V CA 2.560 64.812 62.300 -0.081 0.000 0.998 140 V CB -0.882 30.779 31.823 -0.270 0.000 0.633 140 V HN 0.515 nan 8.190 nan 0.000 0.446 141 D N -0.267 120.104 120.400 -0.049 0.000 2.149 141 D HA -0.154 4.486 4.640 0.000 0.000 0.198 141 D C 1.896 178.290 176.300 0.157 0.000 0.990 141 D CA 1.264 55.288 54.000 0.040 0.000 0.839 141 D CB -0.307 40.508 40.800 0.023 0.000 0.948 141 D HN 0.350 nan 8.370 nan 0.000 0.460 142 L N -0.123 121.130 121.223 0.049 0.000 2.023 142 L HA -0.041 4.299 4.340 0.000 0.000 0.205 142 L C 2.005 178.951 176.870 0.128 0.000 1.073 142 L CA 1.546 56.418 54.840 0.053 0.000 0.745 142 L CB -0.282 41.632 42.059 -0.241 0.000 0.900 142 L HN -0.018 nan 8.230 nan 0.000 0.435 143 L N -1.199 120.024 121.223 -0.001 0.000 2.362 143 L HA 0.323 4.663 4.340 0.000 0.000 0.204 143 L C 0.985 177.861 176.870 0.010 0.000 1.060 143 L CA 0.518 55.343 54.840 -0.025 0.000 0.827 143 L CB -0.184 41.830 42.059 -0.075 0.000 1.027 143 L HN 0.222 nan 8.230 nan 0.000 0.474 144 A N 0.820 123.663 122.820 0.039 0.000 3.297 144 A HA 0.452 4.772 4.320 0.000 0.000 0.304 144 A C -2.566 175.098 177.584 0.132 0.000 0.963 144 A CA -1.089 50.998 52.037 0.083 0.000 0.935 144 A CB -0.350 18.715 19.000 0.108 0.000 1.093 144 A HN -0.105 nan 8.150 nan 0.000 0.480 145 P HA 0.135 nan 4.420 nan 0.000 0.271 145 P C -0.815 176.638 177.300 0.254 0.000 1.218 145 P CA 0.246 63.415 63.100 0.115 0.000 0.780 145 P CB 0.568 32.312 31.700 0.073 0.000 0.901 146 Y N 0.706 121.017 120.300 0.018 0.000 2.336 146 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 146 Y C 1.104 176.992 175.900 -0.020 0.000 1.211 146 Y CA -1.296 56.799 58.100 -0.008 0.000 1.346 146 Y CB -0.005 38.439 38.460 -0.027 0.000 1.271 146 Y HN 0.386 nan 8.280 nan 0.000 0.538 147 A N 3.735 126.617 122.820 0.103 0.000 2.288 147 A HA 0.384 4.704 4.320 0.000 0.000 0.320 147 A C -0.029 177.552 177.584 -0.006 0.000 1.217 147 A CA -1.087 50.971 52.037 0.036 0.000 0.840 147 A CB 0.314 19.321 19.000 0.011 0.000 1.179 147 A HN 0.744 nan 8.150 nan 0.000 0.504 148 K N 1.530 121.922 120.400 -0.013 0.000 2.437 148 K HA 0.256 4.576 4.320 0.000 0.000 0.277 148 K C 1.220 177.790 176.600 -0.051 0.000 1.073 148 K CA 1.573 57.833 56.287 -0.045 0.000 1.105 148 K CB -0.174 32.305 32.500 -0.034 0.000 0.881 148 K HN 1.620 nan 8.250 nan 0.000 0.475 149 G N 2.478 111.236 108.800 -0.071 0.000 2.143 149 G HA2 -0.225 3.735 3.960 0.000 0.000 0.249 149 G HA3 -0.225 3.735 3.960 0.000 0.000 0.249 149 G C 0.352 175.207 174.900 -0.076 0.000 0.981 149 G CA -0.107 44.950 45.100 -0.071 0.000 0.665 149 G HN 0.895 nan 8.290 nan 0.000 0.528 150 G N -0.823 107.925 108.800 -0.086 0.000 2.557 150 G HA2 0.668 4.628 3.960 0.000 0.000 0.302 150 G HA3 0.668 4.628 3.960 0.000 0.000 0.302 150 G C -0.462 174.354 174.900 -0.141 0.000 1.311 150 G CA -0.612 44.434 45.100 -0.090 0.000 1.030 150 G HN 0.349 nan 8.290 nan 0.000 0.509 151 K N -0.823 119.495 120.400 -0.136 0.000 2.345 151 K HA 0.576 4.896 4.320 0.000 0.000 0.255 151 K C -1.114 175.360 176.600 -0.210 0.000 0.934 151 K CA -0.277 55.903 56.287 -0.180 0.000 0.801 151 K CB 2.170 34.594 32.500 -0.128 0.000 1.137 151 K HN 0.235 nan 8.250 nan 0.000 0.424 152 I N 1.478 121.868 120.570 -0.300 0.000 2.389 152 I HA 0.345 4.515 4.170 0.000 0.000 0.288 152 I C 0.452 176.432 176.117 -0.228 0.000 0.999 152 I CA -0.450 60.660 61.300 -0.317 0.000 1.129 152 I CB 2.098 39.699 38.000 -0.666 0.000 1.288 152 I HN 0.637 nan 8.210 nan 0.000 0.444 153 G N 6.352 115.063 108.800 -0.148 0.000 2.365 153 G HA2 0.448 4.408 3.960 0.000 0.000 0.293 153 G HA3 0.448 4.408 3.960 0.000 0.000 0.293 153 G C -0.746 174.061 174.900 -0.156 0.000 1.128 153 G CA -0.307 44.647 45.100 -0.243 0.000 0.971 153 G HN 0.475 nan 8.290 nan 0.000 0.422 154 L N 4.214 125.299 121.223 -0.230 0.000 2.259 154 L HA 0.627 4.967 4.340 0.000 0.000 0.288 154 L C -1.124 175.658 176.870 -0.146 0.000 1.051 154 L CA -1.196 53.622 54.840 -0.036 0.000 0.824 154 L CB -0.101 41.988 42.059 0.049 0.000 1.206 154 L HN 0.300 nan 8.230 nan 0.000 0.429 155 F N 4.487 124.477 119.950 0.068 0.000 2.408 155 F HA 0.755 5.282 4.527 0.000 0.000 0.344 155 F C 1.081 176.932 175.800 0.086 0.000 1.112 155 F CA 0.387 58.430 58.000 0.072 0.000 1.096 155 F CB 1.739 40.781 39.000 0.069 0.000 1.129 155 F HN 0.625 nan 8.300 nan 0.000 0.486 156 G N 0.412 109.350 108.800 0.230 0.000 3.482 156 G HA2 0.484 4.444 3.960 0.000 0.000 0.120 156 G HA3 0.484 4.444 3.960 0.000 0.000 0.120 156 G C 0.175 175.159 174.900 0.141 0.000 1.169 156 G CA 0.591 45.794 45.100 0.173 0.000 1.382 156 G HN 1.325 nan 8.290 nan 0.000 0.629 157 G N -0.230 108.641 108.800 0.119 0.000 2.512 157 G HA2 0.399 4.359 3.960 0.000 0.000 0.210 157 G HA3 0.399 4.359 3.960 0.000 0.000 0.210 157 G C 0.307 175.254 174.900 0.079 0.000 1.295 157 G CA 0.657 45.816 45.100 0.098 0.000 0.934 157 G HN 2.052 nan 8.290 nan 0.000 0.554 158 A N -0.634 122.224 122.820 0.063 0.000 2.351 158 A HA 0.739 5.059 4.320 0.000 0.000 0.257 158 A C 1.961 179.573 177.584 0.047 0.000 1.087 158 A CA 1.774 53.838 52.037 0.046 0.000 0.798 158 A CB 0.213 19.233 19.000 0.034 0.000 1.033 158 A HN 2.939 nan 8.150 nan 0.000 0.488 159 G N -0.401 108.419 108.800 0.033 0.000 2.166 159 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 159 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 159 G C 0.587 175.523 174.900 0.059 0.000 0.986 159 G CA 1.179 46.297 45.100 0.029 0.000 0.683 159 G HN 2.141 nan 8.290 nan 0.000 0.527 160 V N -3.188 116.771 119.914 0.075 0.000 3.376 160 V HA 0.673 4.793 4.120 0.000 0.000 0.313 160 V C 1.644 177.816 176.094 0.131 0.000 1.393 160 V CA 0.610 62.979 62.300 0.114 0.000 1.125 160 V CB -0.067 31.823 31.823 0.111 0.000 1.037 160 V HN 2.105 nan 8.190 nan 0.000 0.440 161 G N 1.081 109.924 108.800 0.072 0.000 2.149 161 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 161 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 161 G C 0.861 175.814 174.900 0.088 0.000 1.018 161 G CA 0.597 45.722 45.100 0.040 0.000 0.728 161 G HN 0.474 nan 8.290 nan 0.000 0.508 162 K N -0.267 120.181 120.400 0.081 0.000 2.007 162 K HA -0.034 4.286 4.320 0.000 0.000 0.206 162 K C 2.480 179.123 176.600 0.072 0.000 1.047 162 K CA 1.934 58.281 56.287 0.100 0.000 0.937 162 K CB -0.422 32.136 32.500 0.095 0.000 0.718 162 K HN 0.351 nan 8.250 nan 0.000 0.438 163 T N 1.274 115.847 114.554 0.031 0.000 2.788 163 T HA -0.090 4.260 4.350 0.000 0.000 0.268 163 T C 1.946 176.645 174.700 -0.001 0.000 1.044 163 T CA 1.284 63.378 62.100 -0.010 0.000 1.139 163 T CB -0.122 68.730 68.868 -0.028 0.000 0.867 163 T HN -0.022 nan 8.240 nan 0.000 0.454 164 V N 1.533 121.469 119.914 0.037 0.000 2.407 164 V HA -0.095 4.025 4.120 0.000 0.000 0.248 164 V C 2.365 178.558 176.094 0.165 0.000 1.055 164 V CA 1.213 63.572 62.300 0.097 0.000 1.049 164 V CB -0.688 31.193 31.823 0.097 0.000 0.662 164 V HN 0.338 nan 8.190 nan 0.000 0.455 165 L N -0.161 121.182 121.223 0.201 0.000 2.046 165 L HA -0.115 4.225 4.340 0.000 0.000 0.208 165 L C 2.139 179.059 176.870 0.082 0.000 1.077 165 L CA 1.831 56.803 54.840 0.220 0.000 0.747 165 L CB -0.417 41.803 42.059 0.269 0.000 0.896 165 L HN 0.193 nan 8.230 nan 0.000 0.432 166 I N -0.977 119.605 120.570 0.020 0.000 2.142 166 I HA -0.345 3.825 4.170 0.000 0.000 0.240 166 I C 2.464 178.488 176.117 -0.155 0.000 1.078 166 I CA 1.885 63.083 61.300 -0.171 0.000 1.343 166 I CB -0.224 37.543 38.000 -0.388 0.000 1.046 166 I HN 0.276 nan 8.210 nan 0.000 0.405 167 M N -0.350 119.180 119.600 -0.116 0.000 2.213 167 M HA -0.235 4.245 4.480 0.000 0.000 0.263 167 M C 2.134 178.395 176.300 -0.066 0.000 1.062 167 M CA 1.580 56.833 55.300 -0.078 0.000 1.105 167 M CB -0.365 32.206 32.600 -0.048 0.000 1.385 167 M HN 0.150 nan 8.290 nan 0.000 0.417 168 E N 0.844 120.969 120.200 -0.125 0.000 2.158 168 E HA -0.055 4.295 4.350 0.000 0.000 0.191 168 E C 1.785 178.271 176.600 -0.190 0.000 0.982 168 E CA 0.865 57.099 56.400 -0.278 0.000 0.823 168 E CB -0.134 29.085 29.700 -0.801 0.000 0.766 168 E HN 0.445 nan 8.360 nan 0.000 0.468 169 L N 0.073 121.264 121.223 -0.053 0.000 2.046 169 L HA -0.146 4.194 4.340 0.000 0.000 0.208 169 L C 2.337 179.295 176.870 0.148 0.000 1.077 169 L CA 1.003 55.904 54.840 0.101 0.000 0.747 169 L CB -0.363 41.903 42.059 0.345 0.000 0.896 169 L HN 0.220 nan 8.230 nan 0.000 0.432 170 I N -0.056 120.625 120.570 0.185 0.000 2.127 170 I HA -0.357 3.813 4.170 0.000 0.000 0.241 170 I C 2.315 178.468 176.117 0.060 0.000 1.075 170 I CA 1.765 63.162 61.300 0.161 0.000 1.334 170 I CB -0.404 37.674 38.000 0.130 0.000 1.040 170 I HN 0.342 nan 8.210 nan 0.000 0.405 171 N N 1.057 119.763 118.700 0.010 0.000 2.043 171 N HA -0.207 4.533 4.740 0.000 0.000 0.193 171 N C 1.560 177.055 175.510 -0.025 0.000 1.037 171 N CA 1.830 54.868 53.050 -0.019 0.000 0.851 171 N CB -0.095 38.363 38.487 -0.049 0.000 1.027 171 N HN 0.193 nan 8.380 nan 0.000 0.422 172 N N -0.622 118.055 118.700 -0.038 0.000 2.331 172 N HA -0.049 4.691 4.740 0.000 0.000 0.180 172 N C 1.477 177.012 175.510 0.041 0.000 1.019 172 N CA 0.414 53.449 53.050 -0.026 0.000 0.881 172 N CB -0.200 38.249 38.487 -0.063 0.000 0.972 172 N HN 0.095 nan 8.380 nan 0.000 0.435 173 V N 0.649 120.599 119.914 0.059 0.000 2.453 173 V HA -0.062 4.058 4.120 0.000 0.000 0.247 173 V C 2.176 178.300 176.094 0.050 0.000 1.048 173 V CA 1.561 63.922 62.300 0.103 0.000 1.049 173 V CB -0.704 31.140 31.823 0.036 0.000 0.672 173 V HN 0.291 nan 8.190 nan 0.000 0.457 174 A N -0.495 122.311 122.820 -0.023 0.000 1.898 174 A HA -0.222 4.098 4.320 0.000 0.000 0.216 174 A C 2.301 179.831 177.584 -0.090 0.000 1.181 174 A CA 2.027 53.999 52.037 -0.109 0.000 0.620 174 A CB -0.369 18.564 19.000 -0.112 0.000 0.819 174 A HN 0.475 nan 8.150 nan 0.000 0.442 175 K N -0.914 119.453 120.400 -0.054 0.000 2.116 175 K HA 0.094 4.414 4.320 0.000 0.000 0.203 175 K C 1.945 178.498 176.600 -0.078 0.000 1.052 175 K CA 0.954 57.206 56.287 -0.059 0.000 0.952 175 K CB -0.135 32.338 32.500 -0.045 0.000 0.729 175 K HN 0.406 nan 8.250 nan 0.000 0.446 176 A N -0.700 122.071 122.820 -0.081 0.000 2.063 176 A HA 0.028 4.348 4.320 0.000 0.000 0.211 176 A C 1.183 178.531 177.584 -0.393 0.000 1.177 176 A CA 0.572 52.479 52.037 -0.217 0.000 0.759 176 A CB -0.035 18.831 19.000 -0.223 0.000 0.857 176 A HN 0.290 nan 8.150 nan 0.000 0.468 177 H N -1.951 117.081 119.070 -0.062 0.000 3.058 177 H HA 0.230 4.786 4.556 0.000 0.000 0.266 177 H C 1.501 176.774 175.328 -0.092 0.000 1.135 177 H CA 0.454 56.465 56.048 -0.062 0.000 1.174 177 H CB 0.668 30.401 29.762 -0.049 0.000 1.581 177 H HN 0.583 nan 8.280 nan 0.000 0.553 178 G N 1.481 110.255 108.800 -0.042 0.000 2.166 178 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 178 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 178 G C 0.776 175.527 174.900 -0.248 0.000 0.986 178 G CA 0.410 45.421 45.100 -0.147 0.000 0.683 178 G HN 0.636 nan 8.290 nan 0.000 0.527 179 G N -0.914 107.786 108.800 -0.166 0.000 2.395 179 G HA2 0.571 4.531 3.960 0.000 0.000 0.283 179 G HA3 0.571 4.531 3.960 0.000 0.000 0.283 179 G C -0.139 174.583 174.900 -0.297 0.000 1.178 179 G CA -0.651 44.334 45.100 -0.193 0.000 0.837 179 G HN 0.281 nan 8.290 nan 0.000 0.518 180 Y N 0.222 120.401 120.300 -0.202 0.000 2.340 180 Y HA 0.497 5.047 4.550 0.000 0.000 0.327 180 Y C 1.093 176.887 175.900 -0.177 0.000 1.321 180 Y CA -0.152 57.778 58.100 -0.283 0.000 1.433 180 Y CB 1.720 39.774 38.460 -0.677 0.000 1.373 180 Y HN 0.439 nan 8.280 nan 0.000 0.538 181 S N 0.129 115.889 115.700 0.099 0.000 2.600 181 S HA 0.716 5.186 4.470 0.000 0.000 0.300 181 S C -1.346 173.347 174.600 0.155 0.000 1.087 181 S CA -0.816 57.470 58.200 0.143 0.000 0.965 181 S CB 1.904 65.268 63.200 0.272 0.000 1.089 181 S HN 0.294 nan 8.310 nan 0.000 0.496 182 V N 2.239 122.271 119.914 0.197 0.000 2.588 182 V HA 0.506 4.626 4.120 0.000 0.000 0.304 182 V C -1.261 175.023 176.094 0.317 0.000 1.042 182 V CA -0.697 61.727 62.300 0.207 0.000 0.877 182 V CB 1.503 33.411 31.823 0.141 0.000 0.996 182 V HN 0.849 nan 8.190 nan 0.000 0.425 183 F N 3.828 123.882 119.950 0.172 0.000 2.388 183 F HA 0.753 5.280 4.527 0.000 0.000 0.358 183 F C 0.391 176.282 175.800 0.151 0.000 1.122 183 F CA -0.480 57.640 58.000 0.200 0.000 1.056 183 F CB 1.095 40.174 39.000 0.131 0.000 1.155 183 F HN 0.571 nan 8.300 nan 0.000 0.461 184 A N 4.678 127.367 122.820 -0.219 0.000 2.273 184 A HA 0.570 4.890 4.320 0.000 0.000 0.320 184 A C 0.228 177.728 177.584 -0.140 0.000 1.358 184 A CA -0.322 51.669 52.037 -0.077 0.000 0.910 184 A CB 0.028 18.970 19.000 -0.097 0.000 1.159 184 A HN 1.004 nan 8.150 nan 0.000 0.526 185 G N 2.242 111.204 108.800 0.270 0.000 2.807 185 G HA2 0.456 4.416 3.960 0.000 0.000 0.316 185 G HA3 0.456 4.416 3.960 0.000 0.000 0.316 185 G C -0.166 174.820 174.900 0.143 0.000 0.900 185 G CA -0.158 45.120 45.100 0.297 0.000 1.499 185 G HN 0.641 nan 8.290 nan 0.000 0.484 186 V N 2.143 122.095 119.914 0.064 0.000 2.439 186 V HA 0.482 4.602 4.120 0.000 0.000 0.271 186 V C 1.453 177.580 176.094 0.054 0.000 1.040 186 V CA 0.691 63.031 62.300 0.067 0.000 1.002 186 V CB 0.556 32.425 31.823 0.077 0.000 1.000 186 V HN 1.168 nan 8.190 nan 0.000 0.477 187 G N 3.718 112.542 108.800 0.040 0.000 2.221 187 G HA2 -0.255 3.705 3.960 0.000 0.000 0.265 187 G HA3 -0.255 3.705 3.960 0.000 0.000 0.265 187 G C 0.027 174.926 174.900 -0.002 0.000 1.041 187 G CA 0.355 45.466 45.100 0.019 0.000 0.807 187 G HN 0.879 nan 8.290 nan 0.000 0.502 188 E N 0.269 120.452 120.200 -0.028 0.000 2.417 188 E HA 0.356 4.706 4.350 0.000 0.000 0.261 188 E C 1.111 177.641 176.600 -0.117 0.000 1.000 188 E CA -0.214 56.119 56.400 -0.112 0.000 0.919 188 E CB 0.271 29.781 29.700 -0.316 0.000 0.955 188 E HN 0.481 nan 8.360 nan 0.000 0.455 189 R N 3.533 123.974 120.500 -0.098 0.000 2.401 189 R HA 0.066 4.406 4.340 0.000 0.000 0.299 189 R C 1.143 177.379 176.300 -0.106 0.000 1.064 189 R CA 0.178 56.232 56.100 -0.076 0.000 1.000 189 R CB 0.460 30.731 30.300 -0.048 0.000 0.973 189 R HN 0.662 nan 8.270 nan 0.000 0.438 190 T N 2.391 116.901 114.554 -0.074 0.000 2.653 190 T HA -0.267 4.083 4.350 0.000 0.000 0.268 190 T C 1.781 176.456 174.700 -0.041 0.000 1.035 190 T CA 1.644 63.708 62.100 -0.060 0.000 1.154 190 T CB -0.155 68.701 68.868 -0.020 0.000 0.862 190 T HN 0.575 nan 8.240 nan 0.000 0.441 191 R N 0.976 121.462 120.500 -0.022 0.000 2.091 191 R HA -0.137 4.203 4.340 0.000 0.000 0.238 191 R C 2.232 178.530 176.300 -0.003 0.000 1.136 191 R CA 1.824 57.924 56.100 -0.001 0.000 0.959 191 R CB -0.143 30.158 30.300 0.001 0.000 0.856 191 R HN 0.530 nan 8.270 nan 0.000 0.437 192 E N -1.127 119.051 120.200 -0.036 0.000 2.208 192 E HA -0.064 4.286 4.350 0.000 0.000 0.193 192 E C 1.853 178.408 176.600 -0.076 0.000 0.988 192 E CA 0.784 57.159 56.400 -0.042 0.000 0.828 192 E CB -0.030 29.642 29.700 -0.047 0.000 0.763 192 E HN 0.586 nan 8.360 nan 0.000 0.478 193 G N 1.711 110.411 108.800 -0.166 0.000 2.404 193 G HA2 -0.341 3.619 3.960 0.000 0.000 0.215 193 G HA3 -0.341 3.619 3.960 0.000 0.000 0.215 193 G C 1.435 176.396 174.900 0.101 0.000 1.174 193 G CA 1.048 45.986 45.100 -0.270 0.000 0.780 193 G HN 0.220 nan 8.290 nan 0.000 0.537 194 N N 0.889 119.658 118.700 0.115 0.000 2.104 194 N HA -0.112 4.628 4.740 0.000 0.000 0.190 194 N C 1.625 177.323 175.510 0.312 0.000 1.024 194 N CA 1.881 55.074 53.050 0.239 0.000 0.853 194 N CB -0.204 38.398 38.487 0.192 0.000 1.008 194 N HN 0.166 nan 8.380 nan 0.000 0.424 195 D N -0.265 120.241 120.400 0.177 0.000 2.149 195 D HA -0.100 4.540 4.640 0.000 0.000 0.201 195 D C 1.878 178.250 176.300 0.120 0.000 0.972 195 D CA 0.468 54.558 54.000 0.149 0.000 0.835 195 D CB -0.436 40.408 40.800 0.074 0.000 0.966 195 D HN 0.281 nan 8.370 nan 0.000 0.476 196 L N -0.013 121.252 121.223 0.069 0.000 2.046 196 L HA -0.183 4.157 4.340 0.000 0.000 0.208 196 L C 2.160 179.057 176.870 0.045 0.000 1.077 196 L CA 1.503 56.341 54.840 -0.003 0.000 0.747 196 L CB -0.753 41.237 42.059 -0.115 0.000 0.896 196 L HN 0.003 nan 8.230 nan 0.000 0.432 197 Y N 0.270 120.549 120.300 -0.034 0.000 2.053 197 Y HA -0.330 4.221 4.550 0.000 0.000 0.277 197 Y C 2.637 178.429 175.900 -0.180 0.000 1.159 197 Y CA 2.438 60.459 58.100 -0.132 0.000 1.125 197 Y CB -0.787 37.571 38.460 -0.169 0.000 0.969 197 Y HN 0.456 nan 8.280 nan 0.000 0.492 198 H N -0.709 118.329 119.070 -0.053 0.000 2.428 198 H HA -0.046 4.510 4.556 0.000 0.000 0.296 198 H C 2.102 177.368 175.328 -0.102 0.000 1.062 198 H CA 1.413 57.369 56.048 -0.154 0.000 1.350 198 H CB -0.014 29.710 29.762 -0.063 0.000 1.403 198 H HN 0.447 nan 8.280 nan 0.000 0.533 199 E N -0.008 120.225 120.200 0.055 0.000 2.204 199 E HA -0.156 4.194 4.350 0.000 0.000 0.195 199 E C 1.694 178.286 176.600 -0.014 0.000 0.990 199 E CA 0.879 57.302 56.400 0.038 0.000 0.821 199 E CB 0.068 29.794 29.700 0.044 0.000 0.750 199 E HN 0.534 nan 8.360 nan 0.000 0.477 200 M N -0.129 119.429 119.600 -0.069 0.000 2.248 200 M HA -0.051 4.429 4.480 0.000 0.000 0.265 200 M C 2.229 178.464 176.300 -0.108 0.000 1.079 200 M CA 0.909 56.157 55.300 -0.087 0.000 1.150 200 M CB -0.056 32.484 32.600 -0.100 0.000 1.366 200 M HN 0.088 nan 8.290 nan 0.000 0.433 201 I N 0.357 120.813 120.570 -0.189 0.000 2.118 201 I HA -0.324 3.846 4.170 0.000 0.000 0.241 201 I C 2.438 178.494 176.117 -0.102 0.000 1.070 201 I CA 1.408 62.592 61.300 -0.193 0.000 1.327 201 I CB -0.503 37.307 38.000 -0.318 0.000 1.034 201 I HN 0.320 nan 8.210 nan 0.000 0.405 202 E N 0.449 120.607 120.200 -0.070 0.000 2.153 202 E HA -0.193 4.157 4.350 0.000 0.000 0.194 202 E C 2.289 178.868 176.600 -0.035 0.000 0.988 202 E CA 1.801 58.172 56.400 -0.047 0.000 0.811 202 E CB -0.140 29.541 29.700 -0.033 0.000 0.746 202 E HN 0.579 nan 8.360 nan 0.000 0.466 203 S N -1.492 114.197 115.700 -0.019 0.000 2.501 203 S HA 0.162 4.632 4.470 0.000 0.000 0.220 203 S C 1.611 176.205 174.600 -0.011 0.000 0.997 203 S CA 0.868 59.068 58.200 0.001 0.000 0.919 203 S CB 0.752 63.964 63.200 0.019 0.000 0.778 203 S HN 0.308 nan 8.310 nan 0.000 0.523 204 G N 0.737 109.519 108.800 -0.029 0.000 2.238 204 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 204 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 204 G C 0.997 175.884 174.900 -0.022 0.000 0.996 204 G CA 0.410 45.494 45.100 -0.026 0.000 0.632 204 G HN 1.342 nan 8.290 nan 0.000 0.503 205 V N -0.764 119.138 119.914 -0.021 0.000 2.759 205 V HA 0.380 4.500 4.120 0.000 0.000 0.256 205 V C 1.344 177.430 176.094 -0.013 0.000 1.080 205 V CA 1.469 63.764 62.300 -0.008 0.000 1.101 205 V CB -0.319 31.500 31.823 -0.007 0.000 0.698 205 V HN 0.485 nan 8.190 nan 0.000 0.477 206 I N 1.614 122.158 120.570 -0.044 0.000 2.441 206 I HA 0.475 4.645 4.170 0.000 0.000 0.295 206 I C -0.420 175.656 176.117 -0.068 0.000 0.994 206 I CA -0.291 60.975 61.300 -0.058 0.000 1.144 206 I CB 1.648 39.591 38.000 -0.095 0.000 1.314 206 I HN 0.166 nan 8.210 nan 0.000 0.445 207 N N 6.186 124.856 118.700 -0.050 0.000 2.480 207 N HA 0.340 5.080 4.740 0.000 0.000 0.289 207 N C 0.092 175.577 175.510 -0.041 0.000 1.073 207 N CA -0.400 52.622 53.050 -0.047 0.000 0.885 207 N CB 2.024 40.496 38.487 -0.025 0.000 1.421 207 N HN 0.563 nan 8.380 nan 0.000 0.503 208 L N 2.531 123.724 121.223 -0.050 0.000 2.270 208 L HA 0.050 4.390 4.340 0.000 0.000 0.210 208 L C 1.897 178.756 176.870 -0.019 0.000 1.104 208 L CA 0.723 55.544 54.840 -0.032 0.000 0.804 208 L CB 0.041 42.078 42.059 -0.037 0.000 0.937 208 L HN 0.400 nan 8.230 nan 0.000 0.450 209 K N 0.485 120.873 120.400 -0.020 0.000 1.995 209 K HA -0.079 4.241 4.320 0.000 0.000 0.207 209 K C 0.902 177.497 176.600 -0.009 0.000 1.041 209 K CA 1.364 57.644 56.287 -0.013 0.000 0.942 209 K CB -0.082 32.410 32.500 -0.014 0.000 0.731 209 K HN 0.369 nan 8.250 nan 0.000 0.439 210 D N -0.849 119.547 120.400 -0.008 0.000 2.358 210 D HA 0.204 4.844 4.640 0.000 0.000 0.287 210 D C -0.159 176.140 176.300 -0.002 0.000 1.181 210 D CA -0.477 53.522 54.000 -0.002 0.000 1.103 210 D CB 0.151 40.952 40.800 0.001 0.000 1.168 210 D HN 0.063 nan 8.370 nan 0.000 0.552 211 A N -1.121 121.703 122.820 0.005 0.000 2.674 211 A HA 0.349 4.669 4.320 0.000 0.000 0.286 211 A C 0.871 178.469 177.584 0.023 0.000 0.980 211 A CA 0.093 52.134 52.037 0.007 0.000 1.028 211 A CB -0.730 18.275 19.000 0.008 0.000 1.199 211 A HN 0.511 nan 8.150 nan 0.000 0.499 212 T N -2.335 112.234 114.554 0.024 0.000 3.085 212 T HA 0.052 4.402 4.350 0.000 0.000 0.263 212 T C 0.911 175.648 174.700 0.061 0.000 1.127 212 T CA 0.638 62.766 62.100 0.047 0.000 1.103 212 T CB -0.468 68.418 68.868 0.030 0.000 0.921 212 T HN 0.256 nan 8.240 nan 0.000 0.510 213 S N 2.114 117.829 115.700 0.025 0.000 3.116 213 S HA -0.014 4.456 4.470 0.000 0.000 0.367 213 S C 0.967 175.604 174.600 0.060 0.000 1.202 213 S CA 0.140 58.348 58.200 0.013 0.000 1.018 213 S CB 0.341 63.525 63.200 -0.026 0.000 0.726 213 S HN 0.528 nan 8.310 nan 0.000 0.506 214 K N 1.279 121.735 120.400 0.093 0.000 2.354 214 K HA 0.159 4.479 4.320 0.000 0.000 0.194 214 K C -0.213 176.476 176.600 0.150 0.000 1.038 214 K CA 0.246 56.654 56.287 0.202 0.000 1.052 214 K CB 0.582 33.159 32.500 0.128 0.000 0.861 214 K HN 0.472 nan 8.250 nan 0.000 0.535 215 V N 0.390 120.342 119.914 0.064 0.000 2.735 215 V HA 0.657 4.777 4.120 0.000 0.000 0.310 215 V C -0.603 175.508 176.094 0.028 0.000 1.061 215 V CA -1.492 60.849 62.300 0.070 0.000 0.913 215 V CB 1.615 33.492 31.823 0.090 0.000 1.005 215 V HN 0.009 nan 8.190 nan 0.000 0.428 216 A N 4.178 127.029 122.820 0.052 0.000 2.312 216 A HA 0.912 5.232 4.320 0.000 0.000 0.326 216 A C -0.823 176.793 177.584 0.054 0.000 1.172 216 A CA -0.611 51.447 52.037 0.034 0.000 0.821 216 A CB 0.948 19.985 19.000 0.063 0.000 1.166 216 A HN 0.850 nan 8.150 nan 0.000 0.493 217 L N 2.287 123.490 121.223 -0.034 0.000 2.333 217 L HA 0.572 4.912 4.340 0.000 0.000 0.280 217 L C -1.090 175.680 176.870 -0.168 0.000 1.004 217 L CA -0.772 54.004 54.840 -0.105 0.000 0.820 217 L CB 2.037 43.898 42.059 -0.331 0.000 1.247 217 L HN 0.437 nan 8.230 nan 0.000 0.416 218 V N 3.583 123.474 119.914 -0.038 0.000 2.443 218 V HA 0.390 4.510 4.120 0.000 0.000 0.293 218 V C -0.851 175.365 176.094 0.203 0.000 1.021 218 V CA -0.551 61.754 62.300 0.009 0.000 0.848 218 V CB 1.358 33.208 31.823 0.045 0.000 0.998 218 V HN 0.490 nan 8.190 nan 0.000 0.424 219 Y N 2.038 122.373 120.300 0.057 0.000 2.335 219 Y HA 0.658 5.208 4.550 0.000 0.000 0.338 219 Y C 0.845 176.768 175.900 0.039 0.000 0.977 219 Y CA -1.019 57.119 58.100 0.063 0.000 1.114 219 Y CB 2.475 40.955 38.460 0.032 0.000 1.182 219 Y HN 0.691 nan 8.280 nan 0.000 0.463 220 G N 4.225 113.143 108.800 0.197 0.000 2.955 220 G HA2 0.332 4.292 3.960 0.000 0.000 0.336 220 G HA3 0.332 4.292 3.960 0.000 0.000 0.336 220 G C -0.954 173.983 174.900 0.063 0.000 1.264 220 G CA -0.481 44.683 45.100 0.106 0.000 1.096 220 G HN 0.606 nan 8.290 nan 0.000 0.486 221 Q N 1.467 121.295 119.800 0.047 0.000 2.417 221 Q HA 0.226 4.566 4.340 0.000 0.000 0.241 221 Q C 1.542 177.543 176.000 0.001 0.000 1.008 221 Q CA -0.400 55.403 55.803 0.001 0.000 0.901 221 Q CB 1.511 30.248 28.738 -0.002 0.000 1.259 221 Q HN 0.508 nan 8.270 nan 0.000 0.489 222 M N 1.249 120.842 119.600 -0.012 0.000 2.149 222 M HA -0.217 4.263 4.480 0.000 0.000 0.261 222 M C 1.411 177.709 176.300 -0.003 0.000 1.064 222 M CA 1.794 57.089 55.300 -0.007 0.000 1.102 222 M CB -0.628 31.965 32.600 -0.013 0.000 1.369 222 M HN 0.723 nan 8.290 nan 0.000 0.408 223 N N 0.002 118.701 118.700 -0.002 0.000 2.521 223 N HA -0.019 4.721 4.740 0.000 0.000 0.188 223 N C -0.235 175.278 175.510 0.005 0.000 1.146 223 N CA -0.067 52.984 53.050 0.001 0.000 0.893 223 N CB 0.017 38.505 38.487 0.002 0.000 0.975 223 N HN 0.414 nan 8.380 nan 0.000 0.451 224 E N 1.631 121.836 120.200 0.008 0.000 2.319 224 E HA 0.242 4.592 4.350 0.000 0.000 0.268 224 E C -2.151 174.453 176.600 0.007 0.000 1.050 224 E CA -2.281 54.127 56.400 0.012 0.000 0.878 224 E CB 0.800 30.513 29.700 0.021 0.000 1.066 224 E HN 0.190 nan 8.360 nan 0.000 0.406 225 P HA -0.007 nan 4.420 nan 0.000 0.271 225 P C -2.252 175.047 177.300 -0.000 0.000 1.233 225 P CA -1.120 61.982 63.100 0.003 0.000 0.789 225 P CB 0.062 31.766 31.700 0.006 0.000 0.951 226 P HA -0.202 nan 4.420 nan 0.000 0.216 226 P C 1.722 179.013 177.300 -0.015 0.000 1.157 226 P CA 2.305 65.391 63.100 -0.022 0.000 0.880 226 P CB -0.644 31.038 31.700 -0.030 0.000 0.791 227 G N -0.006 108.793 108.800 -0.001 0.000 2.476 227 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 227 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 227 G C 1.697 176.613 174.900 0.027 0.000 1.164 227 G CA 1.296 46.405 45.100 0.014 0.000 0.768 227 G HN 0.364 nan 8.290 nan 0.000 0.560 228 A N 0.792 123.628 122.820 0.026 0.000 1.865 228 A HA -0.067 4.253 4.320 0.000 0.000 0.217 228 A C 2.445 180.053 177.584 0.039 0.000 1.191 228 A CA 1.876 53.934 52.037 0.035 0.000 0.623 228 A CB -0.467 18.552 19.000 0.032 0.000 0.826 228 A HN 0.354 nan 8.150 nan 0.000 0.444 229 R N -0.670 119.846 120.500 0.027 0.000 2.189 229 R HA 0.002 4.342 4.340 0.000 0.000 0.223 229 R C 2.245 178.569 176.300 0.040 0.000 1.092 229 R CA 0.966 57.085 56.100 0.031 0.000 0.989 229 R CB -0.336 29.970 30.300 0.009 0.000 0.876 229 R HN 0.540 nan 8.270 nan 0.000 0.457 230 A N 0.520 123.349 122.820 0.014 0.000 1.970 230 A HA -0.039 4.281 4.320 0.000 0.000 0.216 230 A C 1.731 179.378 177.584 0.105 0.000 1.170 230 A CA 0.870 52.904 52.037 -0.006 0.000 0.645 230 A CB 0.066 19.028 19.000 -0.064 0.000 0.816 230 A HN 0.039 nan 8.150 nan 0.000 0.447 231 R N -0.205 120.347 120.500 0.087 0.000 2.254 231 R HA 0.046 4.386 4.340 0.000 0.000 0.195 231 R C 1.922 178.251 176.300 0.047 0.000 0.957 231 R CA 1.177 57.320 56.100 0.071 0.000 1.024 231 R CB -1.173 29.156 30.300 0.049 0.000 0.952 231 R HN 0.506 nan 8.270 nan 0.000 0.484 232 V N -0.211 119.742 119.914 0.065 0.000 2.453 232 V HA -0.184 3.936 4.120 0.000 0.000 0.252 232 V C 2.435 178.542 176.094 0.022 0.000 1.068 232 V CA 1.796 64.126 62.300 0.049 0.000 1.070 232 V CB -1.332 30.535 31.823 0.073 0.000 0.664 232 V HN 0.155 nan 8.190 nan 0.000 0.461 233 A N 1.231 124.067 122.820 0.027 0.000 1.883 233 A HA -0.096 4.224 4.320 0.000 0.000 0.217 233 A C 2.254 179.779 177.584 -0.099 0.000 1.186 233 A CA 2.240 54.232 52.037 -0.075 0.000 0.624 233 A CB -0.619 18.263 19.000 -0.196 0.000 0.822 233 A HN 0.575 nan 8.150 nan 0.000 0.444 234 L N -0.981 120.197 121.223 -0.075 0.000 2.017 234 L HA -0.163 4.177 4.340 0.000 0.000 0.208 234 L C 2.761 179.576 176.870 -0.091 0.000 1.073 234 L CA 1.816 56.590 54.840 -0.110 0.000 0.745 234 L CB -1.628 40.327 42.059 -0.175 0.000 0.894 234 L HN 0.315 nan 8.230 nan 0.000 0.432 235 T N 0.406 114.919 114.554 -0.067 0.000 2.635 235 T HA -0.193 4.157 4.350 0.000 0.000 0.267 235 T C 1.904 176.585 174.700 -0.031 0.000 1.040 235 T CA 1.739 63.812 62.100 -0.044 0.000 1.156 235 T CB -0.782 68.075 68.868 -0.019 0.000 0.863 235 T HN 0.591 nan 8.240 nan 0.000 0.430 236 G N 1.390 110.177 108.800 -0.022 0.000 2.440 236 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 236 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 236 G C 1.536 176.428 174.900 -0.013 0.000 1.154 236 G CA 1.056 46.151 45.100 -0.007 0.000 0.767 236 G HN 0.452 nan 8.290 nan 0.000 0.552 237 L N 0.891 122.085 121.223 -0.048 0.000 2.093 237 L HA 0.044 4.384 4.340 0.000 0.000 0.208 237 L C 2.747 179.605 176.870 -0.021 0.000 1.085 237 L CA 2.562 57.370 54.840 -0.052 0.000 0.755 237 L CB -0.993 41.008 42.059 -0.097 0.000 0.904 237 L HN 0.162 nan 8.230 nan 0.000 0.435 238 T N -0.880 113.657 114.554 -0.027 0.000 2.737 238 T HA -0.142 4.208 4.350 0.000 0.000 0.265 238 T C 1.995 176.700 174.700 0.007 0.000 1.038 238 T CA 1.641 63.731 62.100 -0.015 0.000 1.144 238 T CB -0.398 68.451 68.868 -0.032 0.000 0.866 238 T HN 0.212 nan 8.240 nan 0.000 0.434 239 V N 2.024 121.941 119.914 0.005 0.000 2.252 239 V HA -0.255 3.865 4.120 0.000 0.000 0.249 239 V C 2.921 179.103 176.094 0.146 0.000 1.056 239 V CA 1.937 64.252 62.300 0.025 0.000 1.022 239 V CB -1.323 30.529 31.823 0.048 0.000 0.641 239 V HN 0.552 nan 8.190 nan 0.000 0.445 240 A N -0.670 122.250 122.820 0.166 0.000 1.940 240 A HA -0.278 4.042 4.320 0.000 0.000 0.219 240 A C 2.174 179.870 177.584 0.188 0.000 1.176 240 A CA 2.050 54.225 52.037 0.230 0.000 0.631 240 A CB -0.540 18.524 19.000 0.107 0.000 0.814 240 A HN 0.647 nan 8.150 nan 0.000 0.446 241 E N -1.759 118.496 120.200 0.090 0.000 2.110 241 E HA -0.209 4.141 4.350 0.000 0.000 0.193 241 E C 1.753 178.372 176.600 0.032 0.000 0.988 241 E CA 1.309 57.737 56.400 0.047 0.000 0.804 241 E CB -0.316 29.394 29.700 0.016 0.000 0.745 241 E HN 0.810 nan 8.360 nan 0.000 0.458 242 Y N 0.325 120.558 120.300 -0.113 0.000 2.114 242 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 242 Y C 1.708 177.478 175.900 -0.216 0.000 1.165 242 Y CA 1.826 59.783 58.100 -0.238 0.000 1.148 242 Y CB -0.367 37.821 38.460 -0.452 0.000 0.972 242 Y HN -0.012 nan 8.280 nan 0.000 0.504 243 F N -0.141 119.872 119.950 0.106 0.000 2.293 243 F HA -0.082 4.445 4.527 0.000 0.000 0.300 243 F C 2.706 178.481 175.800 -0.042 0.000 1.086 243 F CA 1.412 59.440 58.000 0.047 0.000 1.375 243 F CB -0.349 38.771 39.000 0.201 0.000 1.045 243 F HN -0.031 nan 8.300 nan 0.000 0.516 244 R N 0.700 121.268 120.500 0.114 0.000 2.055 244 R HA -0.121 4.219 4.340 0.000 0.000 0.228 244 R C 1.690 177.965 176.300 -0.041 0.000 1.143 244 R CA 2.004 58.125 56.100 0.035 0.000 0.945 244 R CB -0.317 29.997 30.300 0.022 0.000 0.841 244 R HN 0.085 nan 8.270 nan 0.000 0.429 245 D N 0.275 120.621 120.400 -0.089 0.000 2.123 245 D HA -0.125 4.515 4.640 0.000 0.000 0.200 245 D C 1.951 178.147 176.300 -0.174 0.000 0.976 245 D CA 1.061 54.995 54.000 -0.110 0.000 0.831 245 D CB -0.046 40.699 40.800 -0.092 0.000 0.974 245 D HN 0.310 nan 8.370 nan 0.000 0.469 246 Q N 0.034 119.629 119.800 -0.342 0.000 2.376 246 Q HA 0.089 4.429 4.340 0.000 0.000 0.206 246 Q C 1.063 176.888 176.000 -0.291 0.000 0.921 246 Q CA 0.585 56.140 55.803 -0.413 0.000 0.911 246 Q CB 0.533 28.764 28.738 -0.845 0.000 1.032 246 Q HN 0.481 nan 8.270 nan 0.000 0.510 247 E N -0.561 119.506 120.200 -0.223 0.000 2.601 247 E HA 0.212 4.562 4.350 0.000 0.000 0.219 247 E C 0.306 176.915 176.600 0.015 0.000 0.964 247 E CA 0.242 56.613 56.400 -0.048 0.000 1.050 247 E CB 1.215 30.968 29.700 0.089 0.000 1.068 247 E HN 0.344 nan 8.360 nan 0.000 0.496 248 G N 2.600 111.394 108.800 -0.010 0.000 2.160 248 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 248 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 248 G C 0.075 174.989 174.900 0.023 0.000 1.008 248 G CA 0.438 45.539 45.100 0.002 0.000 0.724 248 G HN 0.227 nan 8.290 nan 0.000 0.514 249 Q N -0.004 119.827 119.800 0.052 0.000 2.227 249 Q HA 0.378 4.718 4.340 0.000 0.000 0.245 249 Q C -0.653 175.363 176.000 0.027 0.000 0.926 249 Q CA -0.707 55.126 55.803 0.049 0.000 0.895 249 Q CB 1.011 29.802 28.738 0.088 0.000 1.230 249 Q HN 0.274 nan 8.270 nan 0.000 0.450 250 D N 2.141 122.543 120.400 0.003 0.000 2.393 250 D HA 0.157 4.797 4.640 0.000 0.000 0.232 250 D C -0.577 175.694 176.300 -0.048 0.000 1.192 250 D CA 0.084 54.064 54.000 -0.035 0.000 0.882 250 D CB 0.743 41.503 40.800 -0.067 0.000 1.038 250 D HN 0.114 nan 8.370 nan 0.000 0.499 251 V N 2.514 122.412 119.914 -0.028 0.000 2.716 251 V HA 0.350 4.470 4.120 0.000 0.000 0.304 251 V C 0.636 176.688 176.094 -0.070 0.000 1.053 251 V CA -0.899 61.392 62.300 -0.015 0.000 0.984 251 V CB 2.083 33.946 31.823 0.066 0.000 1.021 251 V HN 0.347 nan 8.190 nan 0.000 0.467 252 L N 3.550 124.730 121.223 -0.072 0.000 2.295 252 L HA 0.547 4.887 4.340 0.000 0.000 0.285 252 L C -0.897 175.863 176.870 -0.183 0.000 1.035 252 L CA -0.586 54.148 54.840 -0.177 0.000 0.806 252 L CB 1.625 43.586 42.059 -0.163 0.000 1.214 252 L HN 0.486 nan 8.230 nan 0.000 0.426 253 L N 4.219 125.249 121.223 -0.322 0.000 2.343 253 L HA 0.522 4.862 4.340 0.000 0.000 0.278 253 L C -1.207 175.400 176.870 -0.438 0.000 0.996 253 L CA 0.114 54.803 54.840 -0.253 0.000 0.831 253 L CB 1.211 43.163 42.059 -0.179 0.000 1.232 253 L HN 0.198 nan 8.230 nan 0.000 0.413 254 F N 5.792 125.655 119.950 -0.144 0.000 2.408 254 F HA 0.540 5.067 4.527 0.000 0.000 0.344 254 F C 0.155 175.695 175.800 -0.433 0.000 1.112 254 F CA -0.296 57.544 58.000 -0.267 0.000 1.096 254 F CB 1.258 40.107 39.000 -0.252 0.000 1.129 254 F HN 0.252 nan 8.300 nan 0.000 0.486 255 I N 3.171 123.614 120.570 -0.211 0.000 2.390 255 I HA 0.204 4.374 4.170 0.000 0.000 0.283 255 I C -1.019 174.973 176.117 -0.208 0.000 1.016 255 I CA -0.338 60.812 61.300 -0.251 0.000 1.151 255 I CB 1.179 39.042 38.000 -0.227 0.000 1.293 255 I HN 0.432 nan 8.210 nan 0.000 0.458 256 D N 6.443 126.677 120.400 -0.276 0.000 2.446 256 D HA 0.301 4.941 4.640 0.000 0.000 0.251 256 D C -0.883 175.413 176.300 -0.006 0.000 1.137 256 D CA -0.313 53.630 54.000 -0.094 0.000 0.890 256 D CB 0.870 41.674 40.800 0.006 0.000 1.071 256 D HN 0.671 nan 8.370 nan 0.000 0.528 257 N N 1.745 120.467 118.700 0.037 0.000 2.455 257 N HA 0.263 5.003 4.740 0.000 0.000 0.278 257 N C 0.349 175.907 175.510 0.080 0.000 1.291 257 N CA -0.772 52.302 53.050 0.040 0.000 0.780 257 N CB 1.146 39.679 38.487 0.077 0.000 1.520 257 N HN 0.007 nan 8.380 nan 0.000 0.486 258 I N 0.312 120.914 120.570 0.054 0.000 2.394 258 I HA 0.006 4.176 4.170 0.000 0.000 0.251 258 I C 1.396 177.642 176.117 0.215 0.000 1.136 258 I CA 0.924 62.270 61.300 0.076 0.000 1.425 258 I CB -0.677 37.301 38.000 -0.036 0.000 1.079 258 I HN 0.741 nan 8.210 nan 0.000 0.425 259 F N 1.310 121.320 119.950 0.101 0.000 2.171 259 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 259 F C 2.481 178.372 175.800 0.151 0.000 1.090 259 F CA 1.589 59.679 58.000 0.150 0.000 1.293 259 F CB -0.343 38.787 39.000 0.216 0.000 1.013 259 F HN -0.053 nan 8.300 nan 0.000 0.486 260 R N -0.946 119.595 120.500 0.069 0.000 2.148 260 R HA -0.127 4.213 4.340 0.000 0.000 0.223 260 R C 2.213 178.482 176.300 -0.051 0.000 1.088 260 R CA 1.309 57.377 56.100 -0.052 0.000 0.985 260 R CB -0.742 29.595 30.300 0.062 0.000 0.880 260 R HN 0.442 nan 8.270 nan 0.000 0.451 261 F N 1.500 121.390 119.950 -0.101 0.000 2.102 261 F HA -0.184 4.343 4.527 0.000 0.000 0.298 261 F C 2.045 177.778 175.800 -0.112 0.000 1.105 261 F CA 1.663 59.610 58.000 -0.089 0.000 1.239 261 F CB -0.513 38.442 39.000 -0.074 0.000 0.991 261 F HN -0.190 nan 8.300 nan 0.000 0.474 262 T N 0.592 115.002 114.554 -0.240 0.000 2.684 262 T HA -0.209 4.141 4.350 0.000 0.000 0.267 262 T C 1.873 176.374 174.700 -0.332 0.000 1.036 262 T CA 1.629 63.531 62.100 -0.329 0.000 1.148 262 T CB -0.301 68.490 68.868 -0.129 0.000 0.863 262 T HN 0.264 nan 8.240 nan 0.000 0.436 263 Q N 0.640 120.181 119.800 -0.432 0.000 2.084 263 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 263 Q C 2.637 178.500 176.000 -0.229 0.000 0.978 263 Q CA 1.594 57.180 55.803 -0.361 0.000 0.844 263 Q CB -0.766 27.675 28.738 -0.495 0.000 0.898 263 Q HN 0.582 nan 8.270 nan 0.000 0.426 264 A N 0.249 122.934 122.820 -0.225 0.000 1.969 264 A HA -0.043 4.277 4.320 0.000 0.000 0.218 264 A C 2.299 179.771 177.584 -0.187 0.000 1.169 264 A CA 1.627 53.565 52.037 -0.165 0.000 0.635 264 A CB -0.872 18.053 19.000 -0.125 0.000 0.810 264 A HN 0.443 nan 8.150 nan 0.000 0.445 265 G N -1.017 107.607 108.800 -0.294 0.000 2.418 265 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 265 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 265 G C 1.890 176.701 174.900 -0.148 0.000 1.158 265 G CA 1.308 46.247 45.100 -0.268 0.000 0.771 265 G HN 0.495 nan 8.290 nan 0.000 0.545 266 S N 0.111 115.736 115.700 -0.126 0.000 2.382 266 S HA -0.098 4.372 4.470 0.000 0.000 0.228 266 S C 2.284 176.838 174.600 -0.077 0.000 1.027 266 S CA 1.819 59.976 58.200 -0.072 0.000 0.991 266 S CB -0.193 62.963 63.200 -0.074 0.000 0.823 266 S HN 0.598 nan 8.310 nan 0.000 0.469 267 E N 0.009 120.156 120.200 -0.088 0.000 2.028 267 E HA -0.079 4.271 4.350 0.000 0.000 0.190 267 E C 2.160 178.729 176.600 -0.051 0.000 0.984 267 E CA 1.295 57.655 56.400 -0.066 0.000 0.800 267 E CB -0.233 29.428 29.700 -0.065 0.000 0.758 267 E HN 0.290 nan 8.360 nan 0.000 0.448 268 V N 1.145 121.025 119.914 -0.056 0.000 2.252 268 V HA -0.330 3.790 4.120 0.000 0.000 0.249 268 V C 2.465 178.539 176.094 -0.032 0.000 1.056 268 V CA 2.136 64.413 62.300 -0.040 0.000 1.022 268 V CB -0.728 31.068 31.823 -0.045 0.000 0.641 268 V HN 0.308 nan 8.190 nan 0.000 0.445 269 S N -0.223 115.454 115.700 -0.039 0.000 2.370 269 S HA -0.219 4.251 4.470 0.000 0.000 0.226 269 S C 2.072 176.661 174.600 -0.020 0.000 1.033 269 S CA 1.788 59.973 58.200 -0.025 0.000 1.011 269 S CB -0.377 62.809 63.200 -0.023 0.000 0.852 269 S HN 0.641 nan 8.310 nan 0.000 0.457 270 A N 1.306 124.110 122.820 -0.027 0.000 1.930 270 A HA 0.125 4.445 4.320 0.000 0.000 0.217 270 A C 2.215 179.788 177.584 -0.018 0.000 1.175 270 A CA 1.264 53.287 52.037 -0.024 0.000 0.627 270 A CB -0.699 18.282 19.000 -0.033 0.000 0.815 270 A HN 0.591 nan 8.150 nan 0.000 0.443 271 L N -0.804 120.409 121.223 -0.018 0.000 2.201 271 L HA -0.079 4.261 4.340 0.000 0.000 0.212 271 L C 1.861 178.728 176.870 -0.006 0.000 1.105 271 L CA 0.719 55.552 54.840 -0.012 0.000 0.775 271 L CB -0.392 41.660 42.059 -0.011 0.000 0.913 271 L HN 0.352 nan 8.230 nan 0.000 0.440 272 L N -0.406 120.813 121.223 -0.006 0.000 2.599 272 L HA 0.132 4.472 4.340 0.000 0.000 0.230 272 L C 1.468 178.338 176.870 0.000 0.000 1.141 272 L CA 0.487 55.327 54.840 -0.000 0.000 0.877 272 L CB -0.348 41.711 42.059 0.000 0.000 1.009 272 L HN 0.453 nan 8.230 nan 0.000 0.447 273 G N 0.521 109.319 108.800 -0.002 0.000 2.159 273 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 273 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 273 G C 0.337 175.237 174.900 -0.000 0.000 0.977 273 G CA -0.231 44.869 45.100 -0.001 0.000 0.652 273 G HN 0.388 nan 8.290 nan 0.000 0.531 274 R N 0.023 120.523 120.500 -0.001 0.000 2.442 274 R HA 0.433 4.773 4.340 0.000 0.000 0.291 274 R C 1.043 177.344 176.300 0.002 0.000 1.069 274 R CA -0.430 55.671 56.100 0.002 0.000 1.022 274 R CB 0.692 30.993 30.300 0.002 0.000 0.976 274 R HN 0.354 nan 8.270 nan 0.000 0.443 275 I N 5.597 126.170 120.570 0.005 0.000 2.668 275 I HA -0.013 4.157 4.170 0.000 0.000 0.285 275 I C -1.702 174.421 176.117 0.010 0.000 1.168 275 I CA -1.438 59.866 61.300 0.006 0.000 1.424 275 I CB 0.192 38.197 38.000 0.008 0.000 1.377 275 I HN 0.283 nan 8.210 nan 0.000 0.560 276 P HA 0.108 nan 4.420 nan 0.000 0.272 276 P C -0.253 177.064 177.300 0.029 0.000 1.230 276 P CA -0.219 62.889 63.100 0.013 0.000 0.788 276 P CB 0.891 32.587 31.700 -0.006 0.000 0.949 277 S N 0.585 116.318 115.700 0.054 0.000 2.561 277 S HA 0.671 5.141 4.470 0.000 0.000 0.282 277 S C -0.250 174.402 174.600 0.087 0.000 1.123 277 S CA -0.428 57.815 58.200 0.070 0.000 1.011 277 S CB -0.063 63.190 63.200 0.088 0.000 1.244 277 S HN 0.524 nan 8.310 nan 0.000 0.503 278 A N 0.356 123.239 122.820 0.105 0.000 2.561 278 A HA 0.349 4.669 4.320 0.000 0.000 0.234 278 A C 1.045 178.735 177.584 0.177 0.000 1.055 278 A CA 0.487 52.594 52.037 0.117 0.000 0.756 278 A CB -0.905 18.161 19.000 0.110 0.000 0.986 278 A HN 1.636 nan 8.150 nan 0.000 0.505 279 V N 1.156 121.142 119.914 0.120 0.000 3.525 279 V HA -0.324 3.796 4.120 0.000 0.000 0.200 279 V C 1.837 177.894 176.094 -0.062 0.000 0.451 279 V CA 1.746 64.105 62.300 0.098 0.000 1.037 279 V CB -2.512 29.455 31.823 0.240 0.000 1.164 279 V HN 2.942 nan 8.190 nan 0.000 1.195 280 G N -2.642 106.126 108.800 -0.053 0.000 2.179 280 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 280 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 280 G C -0.112 174.663 174.900 -0.207 0.000 0.977 280 G CA 0.312 45.325 45.100 -0.146 0.000 0.641 280 G HN 0.882 nan 8.290 nan 0.000 0.533 281 Y N 2.110 122.423 120.300 0.021 0.000 2.379 281 Y HA 0.379 4.929 4.550 0.000 0.000 0.337 281 Y C 1.502 177.397 175.900 -0.008 0.000 1.238 281 Y CA -0.049 58.053 58.100 0.004 0.000 1.405 281 Y CB 0.486 38.957 38.460 0.019 0.000 1.310 281 Y HN 0.417 nan 8.280 nan 0.000 0.569 282 Q N 3.784 123.669 119.800 0.141 0.000 2.354 282 Q HA -0.062 4.278 4.340 0.000 0.000 0.310 282 Q C -2.208 173.836 176.000 0.073 0.000 1.104 282 Q CA -1.024 54.818 55.803 0.065 0.000 0.968 282 Q CB 0.413 29.165 28.738 0.023 0.000 1.251 282 Q HN 0.422 nan 8.270 nan 0.000 0.411 283 P HA -0.109 nan 4.420 nan 0.000 0.220 283 P C 0.879 178.201 177.300 0.037 0.000 1.148 283 P CA 1.569 64.695 63.100 0.043 0.000 0.803 283 P CB -0.129 31.589 31.700 0.029 0.000 0.782 284 T N -3.382 111.189 114.554 0.028 0.000 3.324 284 T HA 0.128 4.478 4.350 0.000 0.000 0.250 284 T C 1.441 176.157 174.700 0.025 0.000 1.059 284 T CA -0.332 61.783 62.100 0.024 0.000 0.951 284 T CB -0.936 67.941 68.868 0.014 0.000 1.030 284 T HN -0.152 nan 8.240 nan 0.000 0.576 285 L N 1.817 123.059 121.223 0.032 0.000 1.997 285 L HA -0.061 4.279 4.340 0.000 0.000 0.216 285 L C 2.711 179.604 176.870 0.039 0.000 1.074 285 L CA 2.361 57.213 54.840 0.020 0.000 0.763 285 L CB -1.054 41.011 42.059 0.009 0.000 0.890 285 L HN 0.392 nan 8.230 nan 0.000 0.434 286 A N -1.792 121.059 122.820 0.052 0.000 1.969 286 A HA -0.160 4.160 4.320 0.000 0.000 0.218 286 A C 2.287 179.934 177.584 0.104 0.000 1.169 286 A CA 2.076 54.163 52.037 0.084 0.000 0.635 286 A CB -1.126 17.915 19.000 0.068 0.000 0.810 286 A HN 0.656 nan 8.150 nan 0.000 0.445 287 T N -2.744 111.855 114.554 0.076 0.000 2.894 287 T HA -0.067 4.283 4.350 0.000 0.000 0.258 287 T C 1.349 176.100 174.700 0.086 0.000 1.043 287 T CA 1.092 63.237 62.100 0.076 0.000 1.141 287 T CB -0.419 68.481 68.868 0.053 0.000 0.873 287 T HN 0.277 nan 8.240 nan 0.000 0.449 288 D N 1.058 121.504 120.400 0.076 0.000 2.158 288 D HA -0.092 4.548 4.640 0.000 0.000 0.197 288 D C 1.871 178.310 176.300 0.231 0.000 0.995 288 D CA 1.235 55.295 54.000 0.101 0.000 0.846 288 D CB -0.326 40.464 40.800 -0.017 0.000 0.941 288 D HN 0.341 nan 8.370 nan 0.000 0.456 289 M N 0.252 119.966 119.600 0.191 0.000 2.160 289 M HA 0.111 4.591 4.480 0.000 0.000 0.264 289 M C 2.027 178.304 176.300 -0.037 0.000 1.073 289 M CA 1.737 57.136 55.300 0.165 0.000 1.142 289 M CB -0.662 32.021 32.600 0.138 0.000 1.358 289 M HN -0.025 nan 8.290 nan 0.000 0.422 290 G N -0.955 107.885 108.800 0.066 0.000 2.440 290 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 290 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 290 G C 1.456 176.375 174.900 0.032 0.000 1.154 290 G CA 1.744 46.898 45.100 0.091 0.000 0.767 290 G HN 0.599 nan 8.290 nan 0.000 0.552 291 T N -1.793 112.792 114.554 0.051 0.000 2.881 291 T HA -0.020 4.330 4.350 0.000 0.000 0.270 291 T C 2.168 176.874 174.700 0.011 0.000 1.068 291 T CA 1.516 63.644 62.100 0.047 0.000 1.131 291 T CB -0.084 68.831 68.868 0.078 0.000 0.871 291 T HN 0.162 nan 8.240 nan 0.000 0.479 292 M N 0.342 119.925 119.600 -0.028 0.000 2.299 292 M HA 0.098 4.578 4.480 0.000 0.000 0.264 292 M C 2.216 178.395 176.300 -0.202 0.000 1.095 292 M CA 1.156 56.380 55.300 -0.125 0.000 1.165 292 M CB -0.546 31.916 32.600 -0.231 0.000 1.349 292 M HN 0.143 nan 8.290 nan 0.000 0.446 293 Q N 0.609 120.240 119.800 -0.282 0.000 2.124 293 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 293 Q C 1.699 177.609 176.000 -0.150 0.000 0.977 293 Q CA 1.247 56.855 55.803 -0.325 0.000 0.850 293 Q CB -0.357 27.953 28.738 -0.713 0.000 0.901 293 Q HN 0.572 nan 8.270 nan 0.000 0.429 294 E N 0.452 120.608 120.200 -0.073 0.000 2.347 294 E HA -0.096 4.254 4.350 0.000 0.000 0.196 294 E C 1.823 178.409 176.600 -0.023 0.000 1.008 294 E CA 0.330 56.728 56.400 -0.003 0.000 0.852 294 E CB 0.002 29.726 29.700 0.040 0.000 0.783 294 E HN 0.318 nan 8.360 nan 0.000 0.505 295 R N 0.195 120.666 120.500 -0.048 0.000 2.189 295 R HA 0.081 4.421 4.340 0.000 0.000 0.218 295 R C 0.890 177.154 176.300 -0.060 0.000 1.074 295 R CA 0.367 56.439 56.100 -0.047 0.000 0.991 295 R CB 0.057 30.325 30.300 -0.053 0.000 0.883 295 R HN 0.064 nan 8.270 nan 0.000 0.457 296 I N 1.376 121.897 120.570 -0.082 0.000 2.278 296 I HA 0.080 4.250 4.170 0.000 0.000 0.296 296 I C 0.096 176.171 176.117 -0.070 0.000 1.121 296 I CA 0.203 61.448 61.300 -0.091 0.000 1.267 296 I CB 1.022 38.943 38.000 -0.133 0.000 1.447 296 I HN -0.042 nan 8.210 nan 0.000 0.509 297 T N 2.956 117.474 114.554 -0.059 0.000 2.700 297 T HA 0.270 4.620 4.350 0.000 0.000 0.307 297 T C -0.754 173.917 174.700 -0.049 0.000 1.580 297 T CA -0.463 61.607 62.100 -0.051 0.000 0.992 297 T CB 1.636 70.480 68.868 -0.040 0.000 1.577 297 T HN 0.341 nan 8.240 nan 0.000 0.496 298 T N 2.826 117.351 114.554 -0.048 0.000 2.729 298 T HA 0.531 4.881 4.350 0.000 0.000 0.296 298 T C 0.608 175.279 174.700 -0.048 0.000 0.928 298 T CA -0.426 61.647 62.100 -0.045 0.000 1.045 298 T CB 0.521 69.363 68.868 -0.043 0.000 0.902 298 T HN 0.792 nan 8.240 nan 0.000 0.500 299 T N 0.713 115.242 114.554 -0.041 0.000 2.884 299 T HA 0.416 4.766 4.350 0.000 0.000 0.277 299 T C 1.248 175.925 174.700 -0.038 0.000 0.976 299 T CA -0.990 61.085 62.100 -0.042 0.000 0.956 299 T CB 1.093 69.940 68.868 -0.035 0.000 1.113 299 T HN 0.388 nan 8.240 nan 0.000 0.554 300 K N -0.281 120.097 120.400 -0.038 0.000 2.283 300 K HA 0.017 4.337 4.320 0.000 0.000 0.202 300 K C 2.168 178.753 176.600 -0.024 0.000 1.048 300 K CA 0.901 57.169 56.287 -0.031 0.000 0.948 300 K CB -0.036 32.446 32.500 -0.029 0.000 0.742 300 K HN 0.512 nan 8.250 nan 0.000 0.458 301 K N -0.560 119.825 120.400 -0.024 0.000 2.242 301 K HA 0.032 4.352 4.320 0.000 0.000 0.200 301 K C 0.688 177.277 176.600 -0.018 0.000 1.050 301 K CA 0.724 56.997 56.287 -0.022 0.000 0.981 301 K CB 0.627 33.110 32.500 -0.029 0.000 0.795 301 K HN 0.226 nan 8.250 nan 0.000 0.477 302 G N -0.700 108.089 108.800 -0.018 0.000 2.450 302 G HA2 0.252 4.212 3.960 0.000 0.000 0.273 302 G HA3 0.252 4.212 3.960 0.000 0.000 0.273 302 G C -1.583 173.306 174.900 -0.019 0.000 1.221 302 G CA -0.191 44.902 45.100 -0.012 0.000 0.900 302 G HN 0.164 nan 8.290 nan 0.000 0.483 303 S N -1.284 114.405 115.700 -0.019 0.000 2.537 303 S HA 0.741 5.211 4.470 0.000 0.000 0.271 303 S C -1.398 173.181 174.600 -0.035 0.000 1.148 303 S CA -0.723 57.457 58.200 -0.034 0.000 0.868 303 S CB 1.689 64.862 63.200 -0.046 0.000 1.115 303 S HN 0.848 nan 8.310 nan 0.000 0.461 304 I N 2.016 122.557 120.570 -0.049 0.000 2.406 304 I HA 0.434 4.604 4.170 0.000 0.000 0.290 304 I C -0.405 175.650 176.117 -0.104 0.000 0.999 304 I CA -0.334 60.927 61.300 -0.066 0.000 1.124 304 I CB 2.258 40.225 38.000 -0.055 0.000 1.289 304 I HN 0.668 nan 8.210 nan 0.000 0.441 305 T N 4.103 118.574 114.554 -0.138 0.000 2.779 305 T HA 0.309 4.659 4.350 0.000 0.000 0.280 305 T C -0.375 174.168 174.700 -0.261 0.000 0.987 305 T CA -0.440 61.552 62.100 -0.180 0.000 0.966 305 T CB 1.449 70.220 68.868 -0.162 0.000 0.933 305 T HN 0.487 nan 8.240 nan 0.000 0.442 306 S N 2.553 118.083 115.700 -0.283 0.000 2.449 306 S HA 0.604 5.074 4.470 0.000 0.000 0.310 306 S C -0.426 173.938 174.600 -0.394 0.000 1.096 306 S CA -0.629 57.365 58.200 -0.345 0.000 1.095 306 S CB 0.537 63.572 63.200 -0.274 0.000 1.007 306 S HN 0.469 nan 8.310 nan 0.000 0.474 307 V N 6.132 125.753 119.914 -0.488 0.000 2.394 307 V HA 0.464 4.584 4.120 0.000 0.000 0.282 307 V C -0.379 175.601 176.094 -0.190 0.000 1.031 307 V CA -0.466 61.630 62.300 -0.341 0.000 0.881 307 V CB 1.286 32.958 31.823 -0.251 0.000 0.982 307 V HN 0.855 nan 8.190 nan 0.000 0.451 308 Q N 3.517 123.213 119.800 -0.174 0.000 2.303 308 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 308 Q C -0.385 175.516 176.000 -0.165 0.000 1.011 308 Q CA -0.555 55.148 55.803 -0.166 0.000 0.740 308 Q CB 2.273 30.883 28.738 -0.213 0.000 1.250 308 Q HN 0.850 nan 8.270 nan 0.000 0.458 309 A N 4.385 127.147 122.820 -0.095 0.000 2.488 309 A HA 0.379 4.699 4.320 0.000 0.000 0.249 309 A C -0.098 177.398 177.584 -0.146 0.000 1.083 309 A CA -0.012 51.965 52.037 -0.099 0.000 0.768 309 A CB 0.169 19.171 19.000 0.004 0.000 1.017 309 A HN 0.679 nan 8.150 nan 0.000 0.496 310 I N 2.830 123.222 120.570 -0.297 0.000 2.389 310 I HA 0.191 4.361 4.170 0.000 0.000 0.288 310 I C -0.748 175.303 176.117 -0.111 0.000 0.999 310 I CA -0.338 60.784 61.300 -0.297 0.000 1.129 310 I CB 1.207 38.782 38.000 -0.709 0.000 1.288 310 I HN 0.749 nan 8.210 nan 0.000 0.444 311 Y N 6.676 126.921 120.300 -0.091 0.000 2.323 311 Y HA 0.451 5.001 4.550 0.000 0.000 0.331 311 Y C -0.476 175.302 175.900 -0.203 0.000 1.092 311 Y CA -0.607 57.407 58.100 -0.143 0.000 1.150 311 Y CB 1.475 39.814 38.460 -0.202 0.000 1.200 311 Y HN 0.281 nan 8.280 nan 0.000 0.472 312 V N 9.221 128.624 119.914 -0.852 0.000 2.277 312 V HA 0.292 4.412 4.120 0.000 0.000 0.269 312 V C -2.189 173.350 176.094 -0.924 0.000 1.036 312 V CA -2.078 59.866 62.300 -0.595 0.000 0.821 312 V CB 0.512 32.241 31.823 -0.157 0.000 1.052 312 V HN 0.710 nan 8.190 nan 0.000 0.462 313 P HA 0.029 nan 4.420 nan 0.000 0.262 313 P C 0.730 177.905 177.300 -0.208 0.000 1.182 313 P CA 1.022 63.856 63.100 -0.445 0.000 0.761 313 P CB 0.721 32.365 31.700 -0.092 0.000 0.795 314 A N 3.834 126.586 122.820 -0.112 0.000 2.816 314 A HA -0.258 4.062 4.320 0.000 0.000 0.270 314 A C 0.877 178.426 177.584 -0.058 0.000 1.413 314 A CA 1.302 53.317 52.037 -0.037 0.000 0.866 314 A CB -2.507 16.497 19.000 0.007 0.000 1.032 314 A HN 0.600 nan 8.150 nan 0.000 0.642 315 D N -1.539 118.787 120.400 -0.124 0.000 2.911 315 D HA -0.189 4.451 4.640 0.000 0.000 0.227 315 D C -0.237 176.033 176.300 -0.050 0.000 1.164 315 D CA 1.974 55.922 54.000 -0.087 0.000 0.782 315 D CB -1.085 39.690 40.800 -0.042 0.000 1.094 315 D HN 0.933 nan 8.370 nan 0.000 0.425 316 D N 0.296 120.667 120.400 -0.048 0.000 2.467 316 D HA 0.256 4.896 4.640 0.000 0.000 0.220 316 D C 1.438 177.742 176.300 0.008 0.000 1.103 316 D CA -0.487 53.505 54.000 -0.013 0.000 0.886 316 D CB 0.292 41.096 40.800 0.006 0.000 1.025 316 D HN 0.078 nan 8.370 nan 0.000 0.514 317 L N 2.432 123.658 121.223 0.005 0.000 2.456 317 L HA -0.057 4.283 4.340 0.000 0.000 0.224 317 L C 2.090 178.964 176.870 0.008 0.000 1.148 317 L CA 1.240 56.095 54.840 0.025 0.000 0.825 317 L CB -0.313 41.704 42.059 -0.070 0.000 0.937 317 L HN 0.473 nan 8.230 nan 0.000 0.450 318 T N -4.965 109.590 114.554 0.002 0.000 3.122 318 T HA 0.025 4.375 4.350 0.000 0.000 0.250 318 T C 0.388 175.112 174.700 0.039 0.000 1.067 318 T CA -0.519 61.585 62.100 0.008 0.000 0.966 318 T CB -0.359 68.506 68.868 -0.005 0.000 1.002 318 T HN 0.141 nan 8.240 nan 0.000 0.542 319 D N 2.095 122.530 120.400 0.059 0.000 2.424 319 D HA 0.199 4.839 4.640 0.000 0.000 0.244 319 D C -1.341 174.984 176.300 0.042 0.000 1.134 319 D CA -1.850 52.204 54.000 0.091 0.000 0.881 319 D CB 1.307 42.181 40.800 0.122 0.000 1.191 319 D HN -0.058 nan 8.370 nan 0.000 0.445 320 P HA -0.267 nan 4.420 nan 0.000 0.218 320 P C 0.689 177.816 177.300 -0.290 0.000 1.152 320 P CA 1.895 64.895 63.100 -0.166 0.000 0.857 320 P CB 0.072 31.631 31.700 -0.235 0.000 0.787 321 A N -0.010 122.558 122.820 -0.420 0.000 1.835 321 A HA -0.125 4.195 4.320 0.000 0.000 0.215 321 A C 0.023 177.636 177.584 0.048 0.000 1.199 321 A CA 2.301 54.222 52.037 -0.194 0.000 0.615 321 A CB -2.261 16.823 19.000 0.141 0.000 0.838 321 A HN 0.225 nan 8.150 nan 0.000 0.444 322 P HA -0.100 nan 4.420 nan 0.000 0.217 322 P C 1.624 179.131 177.300 0.344 0.000 1.151 322 P CA 1.938 65.168 63.100 0.217 0.000 0.828 322 P CB -0.216 31.658 31.700 0.290 0.000 0.788 323 A N 0.137 123.094 122.820 0.228 0.000 1.892 323 A HA -0.184 4.136 4.320 0.000 0.000 0.218 323 A C 2.369 180.058 177.584 0.175 0.000 1.188 323 A CA 2.712 54.864 52.037 0.192 0.000 0.631 323 A CB -1.999 17.046 19.000 0.075 0.000 0.822 323 A HN 0.208 nan 8.150 nan 0.000 0.447 324 T N -0.262 114.356 114.554 0.107 0.000 2.821 324 T HA -0.094 4.257 4.350 0.000 0.000 0.267 324 T C 1.982 176.791 174.700 0.182 0.000 1.046 324 T CA 1.854 64.019 62.100 0.107 0.000 1.139 324 T CB -0.486 68.414 68.868 0.054 0.000 0.871 324 T HN 0.616 nan 8.240 nan 0.000 0.454 325 T N 1.534 116.177 114.554 0.148 0.000 2.777 325 T HA 0.026 4.376 4.350 0.000 0.000 0.266 325 T C 1.605 176.356 174.700 0.084 0.000 1.040 325 T CA 0.830 62.988 62.100 0.097 0.000 1.141 325 T CB -0.594 68.250 68.868 -0.040 0.000 0.868 325 T HN 0.306 nan 8.240 nan 0.000 0.444 326 F N 1.882 121.882 119.950 0.084 0.000 2.202 326 F HA -0.078 4.449 4.527 0.000 0.000 0.301 326 F C 2.665 178.480 175.800 0.025 0.000 1.082 326 F CA 0.743 58.783 58.000 0.066 0.000 1.313 326 F CB -0.489 38.548 39.000 0.061 0.000 1.024 326 F HN 0.139 nan 8.300 nan 0.000 0.495 327 A N -1.114 121.800 122.820 0.156 0.000 2.084 327 A HA -0.227 4.093 4.320 0.000 0.000 0.221 327 A C 1.675 179.146 177.584 -0.189 0.000 1.161 327 A CA 1.861 53.868 52.037 -0.050 0.000 0.653 327 A CB -0.807 18.100 19.000 -0.156 0.000 0.802 327 A HN 0.517 nan 8.150 nan 0.000 0.457 328 H N -1.791 117.296 119.070 0.029 0.000 2.705 328 H HA 0.320 4.876 4.556 0.000 0.000 0.269 328 H C -0.087 175.219 175.328 -0.037 0.000 0.998 328 H CA -0.203 55.836 56.048 -0.014 0.000 1.193 328 H CB 0.196 29.932 29.762 -0.043 0.000 1.485 328 H HN 0.316 nan 8.280 nan 0.000 0.521 329 L N 1.816 123.080 121.223 0.069 0.000 2.326 329 L HA 0.085 4.425 4.340 0.000 0.000 0.278 329 L C 0.866 177.759 176.870 0.038 0.000 1.092 329 L CA -0.049 54.799 54.840 0.013 0.000 0.810 329 L CB 1.151 43.188 42.059 -0.036 0.000 1.153 329 L HN 0.074 nan 8.230 nan 0.000 0.439 330 D N 1.969 122.369 120.400 0.001 0.000 2.366 330 D HA 0.240 4.880 4.640 0.000 0.000 0.205 330 D C 0.350 176.668 176.300 0.029 0.000 1.022 330 D CA 0.439 54.445 54.000 0.011 0.000 0.868 330 D CB 1.272 42.063 40.800 -0.015 0.000 0.953 330 D HN 0.583 nan 8.370 nan 0.000 0.514 331 A N 0.346 123.178 122.820 0.020 0.000 2.599 331 A HA 0.587 4.907 4.320 0.000 0.000 0.290 331 A C -0.956 176.681 177.584 0.088 0.000 1.101 331 A CA -0.591 51.484 52.037 0.064 0.000 0.674 331 A CB 1.615 20.660 19.000 0.074 0.000 1.277 331 A HN -0.020 nan 8.150 nan 0.000 0.419 332 T N -1.421 113.230 114.554 0.162 0.000 2.886 332 T HA 0.705 5.056 4.350 0.000 0.000 0.292 332 T C -0.782 174.071 174.700 0.255 0.000 1.012 332 T CA -0.430 61.823 62.100 0.254 0.000 0.982 332 T CB 1.534 70.602 68.868 0.334 0.000 1.018 332 T HN 0.673 nan 8.240 nan 0.000 0.451 333 T N 2.931 117.663 114.554 0.297 0.000 2.788 333 T HA 0.497 4.847 4.350 0.000 0.000 0.296 333 T C -0.155 174.736 174.700 0.319 0.000 1.009 333 T CA -0.551 61.725 62.100 0.293 0.000 0.949 333 T CB 0.865 69.933 68.868 0.334 0.000 0.946 333 T HN 0.658 nan 8.240 nan 0.000 0.453 334 V N 5.882 125.934 119.914 0.229 0.000 2.318 334 V HA 0.330 4.450 4.120 0.000 0.000 0.271 334 V C 0.188 176.378 176.094 0.160 0.000 1.030 334 V CA -0.764 61.652 62.300 0.194 0.000 0.844 334 V CB 0.483 32.331 31.823 0.041 0.000 1.015 334 V HN 0.757 nan 8.190 nan 0.000 0.460 335 L N 4.104 125.438 121.223 0.186 0.000 2.290 335 L HA 0.455 4.795 4.340 0.000 0.000 0.284 335 L C 0.517 177.456 176.870 0.116 0.000 1.078 335 L CA 0.342 55.271 54.840 0.148 0.000 0.815 335 L CB 1.391 43.547 42.059 0.161 0.000 1.162 335 L HN 0.652 nan 8.230 nan 0.000 0.435 336 S N 2.815 118.565 115.700 0.083 0.000 2.478 336 S HA 0.295 4.765 4.470 0.000 0.000 0.312 336 S C 0.809 175.436 174.600 0.045 0.000 1.094 336 S CA -0.798 57.436 58.200 0.056 0.000 1.081 336 S CB 1.526 64.745 63.200 0.032 0.000 1.007 336 S HN 0.746 nan 8.310 nan 0.000 0.475 337 R N 4.259 124.786 120.500 0.046 0.000 2.096 337 R HA -0.022 4.318 4.340 0.000 0.000 0.235 337 R C 2.045 178.353 176.300 0.014 0.000 1.127 337 R CA 1.964 58.087 56.100 0.039 0.000 0.968 337 R CB -0.734 29.590 30.300 0.041 0.000 0.861 337 R HN 0.725 nan 8.270 nan 0.000 0.440 338 A N 1.544 124.368 122.820 0.006 0.000 1.883 338 A HA -0.156 4.164 4.320 0.000 0.000 0.217 338 A C 2.107 179.675 177.584 -0.028 0.000 1.186 338 A CA 1.551 53.582 52.037 -0.010 0.000 0.624 338 A CB -0.501 18.493 19.000 -0.009 0.000 0.822 338 A HN 0.339 nan 8.150 nan 0.000 0.444 339 I N -0.092 120.462 120.570 -0.028 0.000 2.226 339 I HA -0.225 3.945 4.170 0.000 0.000 0.245 339 I C 2.894 178.931 176.117 -0.133 0.000 1.100 339 I CA 1.450 62.716 61.300 -0.056 0.000 1.374 339 I CB -1.668 36.314 38.000 -0.031 0.000 1.057 339 I HN 0.370 nan 8.210 nan 0.000 0.413 340 A N 0.411 123.159 122.820 -0.120 0.000 1.930 340 A HA -0.180 4.140 4.320 0.000 0.000 0.217 340 A C 2.209 179.675 177.584 -0.196 0.000 1.175 340 A CA 1.257 53.158 52.037 -0.227 0.000 0.627 340 A CB -0.583 18.441 19.000 0.041 0.000 0.815 340 A HN 0.453 nan 8.150 nan 0.000 0.443 341 E N -0.330 119.821 120.200 -0.081 0.000 2.265 341 E HA -0.069 4.281 4.350 0.000 0.000 0.196 341 E C 1.224 177.777 176.600 -0.079 0.000 0.996 341 E CA 0.617 56.987 56.400 -0.049 0.000 0.832 341 E CB -0.201 29.485 29.700 -0.022 0.000 0.756 341 E HN 0.615 nan 8.360 nan 0.000 0.491 342 L N -0.440 120.716 121.223 -0.112 0.000 2.627 342 L HA 0.123 4.463 4.340 0.000 0.000 0.233 342 L C 1.393 178.162 176.870 -0.168 0.000 1.144 342 L CA 0.304 55.074 54.840 -0.116 0.000 0.892 342 L CB -0.012 41.995 42.059 -0.086 0.000 1.039 342 L HN 0.274 nan 8.230 nan 0.000 0.442 343 G N 0.170 108.828 108.800 -0.237 0.000 2.184 343 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 343 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 343 G C 0.344 175.040 174.900 -0.340 0.000 0.975 343 G CA -0.272 44.679 45.100 -0.248 0.000 0.642 343 G HN 0.183 nan 8.290 nan 0.000 0.536 344 I N 1.190 121.529 120.570 -0.385 0.000 2.421 344 I HA 0.379 4.549 4.170 0.000 0.000 0.291 344 I C -0.127 175.689 176.117 -0.503 0.000 1.089 344 I CA -0.570 60.583 61.300 -0.244 0.000 1.354 344 I CB -0.616 37.320 38.000 -0.107 0.000 1.413 344 I HN 0.059 nan 8.210 nan 0.000 0.513 345 Y N 7.393 127.657 120.300 -0.060 0.000 2.391 345 Y HA 0.438 4.988 4.550 0.000 0.000 0.341 345 Y C -2.112 173.591 175.900 -0.329 0.000 0.965 345 Y CA -3.033 54.951 58.100 -0.193 0.000 1.067 345 Y CB 1.650 39.959 38.460 -0.251 0.000 1.199 345 Y HN 0.415 nan 8.280 nan 0.000 0.450 346 P HA 0.121 nan 4.420 nan 0.000 0.271 346 P C -0.299 177.041 177.300 0.065 0.000 1.218 346 P CA -0.225 62.876 63.100 0.002 0.000 0.780 346 P CB 1.139 32.919 31.700 0.133 0.000 0.901 347 A N 3.353 126.247 122.820 0.123 0.000 2.916 347 A HA 0.210 4.530 4.320 0.000 0.000 0.254 347 A C 0.475 178.102 177.584 0.072 0.000 1.544 347 A CA -0.271 51.798 52.037 0.053 0.000 1.224 347 A CB -1.188 17.857 19.000 0.076 0.000 1.012 347 A HN 0.368 nan 8.150 nan 0.000 0.636 348 V N 1.342 121.302 119.914 0.078 0.000 2.508 348 V HA 0.036 4.156 4.120 0.000 0.000 0.281 348 V C 0.448 176.575 176.094 0.054 0.000 1.041 348 V CA -0.493 61.859 62.300 0.087 0.000 1.016 348 V CB 1.115 32.997 31.823 0.098 0.000 0.984 348 V HN 0.589 nan 8.190 nan 0.000 0.478 349 D N 8.037 128.469 120.400 0.053 0.000 2.339 349 D HA 0.133 4.773 4.640 0.000 0.000 0.256 349 D C -1.428 174.886 176.300 0.024 0.000 1.214 349 D CA -1.583 52.434 54.000 0.029 0.000 0.877 349 D CB 1.958 42.769 40.800 0.018 0.000 1.111 349 D HN 0.298 nan 8.370 nan 0.000 0.478 350 P HA 0.013 nan 4.420 nan 0.000 0.236 350 P C 1.339 178.633 177.300 -0.009 0.000 1.177 350 P CA 0.360 63.460 63.100 -0.001 0.000 0.773 350 P CB 0.595 32.291 31.700 -0.007 0.000 0.878 351 L N -1.206 120.013 121.223 -0.006 0.000 2.515 351 L HA 0.169 4.509 4.340 0.000 0.000 0.223 351 L C 1.686 178.544 176.870 -0.020 0.000 1.079 351 L CA 0.556 55.388 54.840 -0.015 0.000 0.857 351 L CB -0.257 41.794 42.059 -0.013 0.000 1.050 351 L HN -0.178 nan 8.230 nan 0.000 0.476 352 D N -0.321 120.067 120.400 -0.020 0.000 2.240 352 D HA 0.008 4.648 4.640 0.000 0.000 0.206 352 D C 0.737 177.020 176.300 -0.029 0.000 0.963 352 D CA 0.443 54.419 54.000 -0.041 0.000 0.863 352 D CB 0.336 41.101 40.800 -0.058 0.000 0.973 352 D HN -0.024 nan 8.370 nan 0.000 0.501 353 S N 0.370 116.077 115.700 0.011 0.000 2.531 353 S HA 0.344 4.814 4.470 0.000 0.000 0.279 353 S C 0.433 175.063 174.600 0.050 0.000 1.305 353 S CA -0.287 57.946 58.200 0.053 0.000 1.058 353 S CB 0.937 64.189 63.200 0.086 0.000 0.899 353 S HN 0.272 nan 8.310 nan 0.000 0.493 354 T N -0.232 114.366 114.554 0.074 0.000 2.926 354 T HA 0.786 5.136 4.350 0.000 0.000 0.289 354 T C -0.449 174.305 174.700 0.090 0.000 1.054 354 T CA -0.910 61.230 62.100 0.066 0.000 1.015 354 T CB 1.838 70.742 68.868 0.059 0.000 1.167 354 T HN 0.397 nan 8.240 nan 0.000 0.526 355 S N -1.157 114.586 115.700 0.072 0.000 2.546 355 S HA 0.394 4.864 4.470 0.000 0.000 0.272 355 S C 0.684 175.318 174.600 0.057 0.000 1.140 355 S CA -0.840 57.404 58.200 0.074 0.000 0.920 355 S CB 1.653 64.899 63.200 0.077 0.000 1.083 355 S HN 0.757 nan 8.310 nan 0.000 0.476 356 R N 2.056 122.587 120.500 0.053 0.000 2.148 356 R HA 0.022 4.362 4.340 0.000 0.000 0.227 356 R C 1.756 178.073 176.300 0.029 0.000 1.103 356 R CA 1.789 57.913 56.100 0.040 0.000 0.983 356 R CB -0.387 29.934 30.300 0.035 0.000 0.874 356 R HN 0.813 nan 8.270 nan 0.000 0.451 357 I N -2.743 117.842 120.570 0.024 0.000 3.793 357 I HA 0.123 4.293 4.170 0.000 0.000 0.315 357 I C 0.457 176.570 176.117 -0.006 0.000 1.275 357 I CA -0.091 61.213 61.300 0.006 0.000 1.214 357 I CB 0.211 38.213 38.000 0.003 0.000 1.018 357 I HN -0.083 nan 8.210 nan 0.000 0.439 358 M N 3.417 123.026 119.600 0.016 0.000 3.102 358 M HA 0.195 4.675 4.480 0.000 0.000 0.269 358 M C -0.847 175.549 176.300 0.161 0.000 1.551 358 M CA 0.718 56.044 55.300 0.043 0.000 1.629 358 M CB -1.664 30.959 32.600 0.038 0.000 1.324 358 M HN 0.334 nan 8.290 nan 0.000 0.509 359 D N 4.317 124.781 120.400 0.107 0.000 2.931 359 D HA 0.301 4.941 4.640 0.000 0.000 0.215 359 D C -2.356 173.882 176.300 -0.104 0.000 1.297 359 D CA -1.052 52.937 54.000 -0.017 0.000 0.892 359 D CB 2.385 43.167 40.800 -0.030 0.000 1.642 359 D HN 0.095 nan 8.370 nan 0.000 0.560 360 P HA -0.081 nan 4.420 nan 0.000 0.220 360 P C 0.647 177.883 177.300 -0.108 0.000 1.148 360 P CA 0.898 63.875 63.100 -0.205 0.000 0.803 360 P CB 0.313 31.792 31.700 -0.369 0.000 0.782 361 N N -0.737 117.892 118.700 -0.118 0.000 2.519 361 N HA -0.044 4.696 4.740 0.000 0.000 0.186 361 N C 1.608 177.095 175.510 -0.038 0.000 1.062 361 N CA 0.625 53.635 53.050 -0.067 0.000 0.910 361 N CB -0.244 38.204 38.487 -0.065 0.000 0.958 361 N HN 0.253 nan 8.380 nan 0.000 0.445 362 I N -1.446 119.103 120.570 -0.036 0.000 3.570 362 I HA -0.025 4.145 4.170 0.000 0.000 0.270 362 I C 1.574 177.686 176.117 -0.007 0.000 1.162 362 I CA 0.193 61.481 61.300 -0.019 0.000 1.413 362 I CB 0.299 38.287 38.000 -0.021 0.000 1.437 362 I HN -0.028 nan 8.210 nan 0.000 0.457 363 V N -1.186 118.716 119.914 -0.021 0.000 3.590 363 V HA 0.599 4.719 4.120 0.000 0.000 0.265 363 V C 0.826 176.970 176.094 0.083 0.000 1.239 363 V CA 0.271 62.563 62.300 -0.013 0.000 1.117 363 V CB -0.745 30.927 31.823 -0.252 0.000 0.818 363 V HN 0.485 nan 8.190 nan 0.000 0.451 364 G N 0.056 108.893 108.800 0.062 0.000 2.675 364 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 364 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 364 G C 0.214 175.184 174.900 0.118 0.000 1.215 364 G CA 0.065 45.215 45.100 0.085 0.000 0.777 364 G HN 0.585 nan 8.290 nan 0.000 0.638 365 S N -0.706 115.047 115.700 0.089 0.000 2.447 365 S HA -0.035 4.435 4.470 0.000 0.000 0.233 365 S C 1.832 176.540 174.600 0.179 0.000 1.006 365 S CA 2.043 60.310 58.200 0.112 0.000 0.957 365 S CB -0.125 63.112 63.200 0.060 0.000 0.773 365 S HN 0.626 nan 8.310 nan 0.000 0.507 366 E N -0.557 119.738 120.200 0.158 0.000 2.060 366 E HA -0.116 4.234 4.350 0.000 0.000 0.189 366 E C 1.822 178.537 176.600 0.191 0.000 0.974 366 E CA 0.635 57.123 56.400 0.147 0.000 0.808 366 E CB -0.223 29.541 29.700 0.106 0.000 0.768 366 E HN 0.757 nan 8.360 nan 0.000 0.453 367 H N -1.141 117.992 119.070 0.105 0.000 2.352 367 H HA -0.218 4.338 4.556 0.000 0.000 0.299 367 H C 2.067 177.458 175.328 0.104 0.000 1.097 367 H CA 1.779 57.884 56.048 0.095 0.000 1.311 367 H CB -0.001 29.816 29.762 0.091 0.000 1.377 367 H HN 0.208 nan 8.280 nan 0.000 0.504 368 Y N 1.570 121.974 120.300 0.175 0.000 2.070 368 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 368 Y C 2.088 178.033 175.900 0.076 0.000 1.148 368 Y CA 2.072 60.218 58.100 0.076 0.000 1.125 368 Y CB -0.359 38.120 38.460 0.032 0.000 0.975 368 Y HN 0.304 nan 8.280 nan 0.000 0.492 369 D N -0.696 119.795 120.400 0.151 0.000 2.178 369 D HA -0.145 4.495 4.640 0.000 0.000 0.202 369 D C 2.367 178.664 176.300 -0.004 0.000 0.974 369 D CA 1.367 55.393 54.000 0.043 0.000 0.841 369 D CB -0.276 40.603 40.800 0.132 0.000 0.953 369 D HN 0.329 nan 8.370 nan 0.000 0.478 370 V N 1.451 121.390 119.914 0.041 0.000 2.307 370 V HA -0.189 3.931 4.120 0.000 0.000 0.245 370 V C 2.575 178.661 176.094 -0.013 0.000 1.045 370 V CA 1.654 63.978 62.300 0.040 0.000 1.024 370 V CB -0.756 31.112 31.823 0.075 0.000 0.651 370 V HN 0.161 nan 8.190 nan 0.000 0.449 371 A N 0.080 122.885 122.820 -0.026 0.000 1.865 371 A HA -0.219 4.101 4.320 0.000 0.000 0.217 371 A C 2.374 179.869 177.584 -0.149 0.000 1.191 371 A CA 1.664 53.650 52.037 -0.086 0.000 0.623 371 A CB -0.520 18.454 19.000 -0.042 0.000 0.826 371 A HN 0.387 nan 8.150 nan 0.000 0.444 372 R N -0.758 119.596 120.500 -0.244 0.000 2.091 372 R HA -0.146 4.194 4.340 0.000 0.000 0.238 372 R C 2.390 178.618 176.300 -0.120 0.000 1.136 372 R CA 1.482 57.434 56.100 -0.247 0.000 0.959 372 R CB -1.384 28.690 30.300 -0.377 0.000 0.856 372 R HN 0.561 nan 8.270 nan 0.000 0.437 373 G N 0.289 109.042 108.800 -0.079 0.000 2.422 373 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 373 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 373 G C 1.600 176.489 174.900 -0.019 0.000 1.146 373 G CA 0.698 45.781 45.100 -0.029 0.000 0.769 373 G HN 0.170 nan 8.290 nan 0.000 0.547 374 V N 0.432 120.327 119.914 -0.031 0.000 2.295 374 V HA -0.242 3.878 4.120 0.000 0.000 0.246 374 V C 2.909 178.982 176.094 -0.036 0.000 1.049 374 V CA 2.261 64.543 62.300 -0.030 0.000 1.024 374 V CB -0.609 31.151 31.823 -0.104 0.000 0.648 374 V HN 0.421 nan 8.190 nan 0.000 0.447 375 Q N -0.234 119.531 119.800 -0.059 0.000 2.030 375 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 375 Q C 2.336 178.322 176.000 -0.023 0.000 0.986 375 Q CA 2.066 57.841 55.803 -0.046 0.000 0.843 375 Q CB -0.293 28.404 28.738 -0.068 0.000 0.904 375 Q HN 0.461 nan 8.270 nan 0.000 0.420 376 K N 1.144 121.527 120.400 -0.028 0.000 2.044 376 K HA -0.186 4.134 4.320 0.000 0.000 0.210 376 K C 1.714 178.320 176.600 0.011 0.000 1.049 376 K CA 1.450 57.730 56.287 -0.010 0.000 0.927 376 K CB -0.496 31.995 32.500 -0.014 0.000 0.713 376 K HN 0.224 nan 8.250 nan 0.000 0.443 377 I N 0.010 120.588 120.570 0.013 0.000 2.315 377 I HA -0.215 3.955 4.170 0.000 0.000 0.248 377 I C 1.737 177.894 176.117 0.066 0.000 1.117 377 I CA 1.035 62.352 61.300 0.028 0.000 1.404 377 I CB 0.075 38.081 38.000 0.009 0.000 1.071 377 I HN 0.190 nan 8.210 nan 0.000 0.419 378 L N -0.292 120.969 121.223 0.063 0.000 2.156 378 L HA -0.198 4.142 4.340 0.000 0.000 0.208 378 L C 2.449 179.379 176.870 0.100 0.000 1.095 378 L CA 1.074 55.981 54.840 0.111 0.000 0.770 378 L CB -0.547 41.554 42.059 0.072 0.000 0.914 378 L HN 0.306 nan 8.230 nan 0.000 0.439 379 Q N -0.160 119.670 119.800 0.050 0.000 2.079 379 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 379 Q C 1.779 177.799 176.000 0.034 0.000 0.974 379 Q CA 1.436 57.254 55.803 0.026 0.000 0.840 379 Q CB 0.017 28.759 28.738 0.007 0.000 0.898 379 Q HN 0.448 nan 8.270 nan 0.000 0.430 380 D N -0.185 120.247 120.400 0.053 0.000 2.117 380 D HA -0.172 4.468 4.640 0.000 0.000 0.197 380 D C 1.638 177.998 176.300 0.100 0.000 0.987 380 D CA 0.928 54.963 54.000 0.059 0.000 0.829 380 D CB -0.310 40.522 40.800 0.055 0.000 0.961 380 D HN 0.223 nan 8.370 nan 0.000 0.460 381 Y N 2.096 122.389 120.300 -0.013 0.000 2.207 381 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 381 Y C 1.968 177.860 175.900 -0.014 0.000 1.156 381 Y CA 1.312 59.405 58.100 -0.013 0.000 1.182 381 Y CB -0.099 38.353 38.460 -0.013 0.000 0.979 381 Y HN -0.149 nan 8.280 nan 0.000 0.521 382 K N -0.546 119.780 120.400 -0.124 0.000 2.057 382 K HA -0.139 4.181 4.320 0.000 0.000 0.207 382 K C 2.240 178.756 176.600 -0.139 0.000 1.049 382 K CA 1.521 57.687 56.287 -0.201 0.000 0.931 382 K CB -0.232 32.205 32.500 -0.104 0.000 0.714 382 K HN 0.223 nan 8.250 nan 0.000 0.440 383 S N 1.536 117.196 115.700 -0.066 0.000 2.383 383 S HA -0.113 4.357 4.470 0.000 0.000 0.229 383 S C 1.823 176.395 174.600 -0.048 0.000 1.030 383 S CA 1.133 59.307 58.200 -0.044 0.000 1.002 383 S CB -0.170 63.021 63.200 -0.015 0.000 0.829 383 S HN 0.224 nan 8.310 nan 0.000 0.467 384 L N 0.871 122.066 121.223 -0.046 0.000 2.418 384 L HA 0.059 4.399 4.340 0.000 0.000 0.218 384 L C 2.402 179.231 176.870 -0.069 0.000 1.125 384 L CA 0.510 55.334 54.840 -0.028 0.000 0.835 384 L CB -0.381 41.698 42.059 0.033 0.000 0.953 384 L HN 0.293 nan 8.230 nan 0.000 0.454 385 Q N 0.190 119.899 119.800 -0.152 0.000 2.291 385 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 385 Q C 1.243 177.182 176.000 -0.102 0.000 0.970 385 Q CA 1.350 57.047 55.803 -0.178 0.000 0.876 385 Q CB 0.046 28.607 28.738 -0.296 0.000 0.935 385 Q HN 0.554 nan 8.270 nan 0.000 0.455 386 D N 0.189 120.542 120.400 -0.078 0.000 2.194 386 D HA -0.084 4.556 4.640 0.000 0.000 0.204 386 D C 1.390 177.668 176.300 -0.036 0.000 0.964 386 D CA 0.858 54.827 54.000 -0.052 0.000 0.846 386 D CB 0.087 40.860 40.800 -0.044 0.000 0.962 386 D HN 0.238 nan 8.370 nan 0.000 0.490 387 I N 0.422 120.973 120.570 -0.032 0.000 2.761 387 I HA -0.105 4.065 4.170 0.000 0.000 0.261 387 I C 1.690 177.799 176.117 -0.013 0.000 1.198 387 I CA 0.218 61.507 61.300 -0.017 0.000 1.482 387 I CB 0.006 38.000 38.000 -0.010 0.000 1.100 387 I HN -0.009 nan 8.210 nan 0.000 0.445 388 I N 1.541 122.100 120.570 -0.019 0.000 2.179 388 I HA -0.228 3.942 4.170 0.000 0.000 0.242 388 I C 2.752 178.862 176.117 -0.011 0.000 1.088 388 I CA 1.696 62.990 61.300 -0.009 0.000 1.357 388 I CB -1.293 36.698 38.000 -0.014 0.000 1.051 388 I HN 0.185 nan 8.210 nan 0.000 0.409 389 A N 0.069 122.876 122.820 -0.021 0.000 2.119 389 A HA -0.051 4.269 4.320 0.000 0.000 0.217 389 A C 2.112 179.688 177.584 -0.013 0.000 1.153 389 A CA 0.948 52.974 52.037 -0.018 0.000 0.692 389 A CB -0.223 18.762 19.000 -0.025 0.000 0.799 389 A HN 0.278 nan 8.150 nan 0.000 0.458 390 I N -1.404 119.159 120.570 -0.012 0.000 2.962 390 I HA 0.095 4.265 4.170 0.000 0.000 0.246 390 I C 2.127 178.241 176.117 -0.005 0.000 1.091 390 I CA 0.767 62.061 61.300 -0.009 0.000 1.469 390 I CB -1.151 36.842 38.000 -0.011 0.000 1.324 390 I HN 0.208 nan 8.210 nan 0.000 0.461 391 L N 0.296 121.517 121.223 -0.004 0.000 2.418 391 L HA 0.225 4.565 4.340 0.000 0.000 0.218 391 L C 0.986 177.858 176.870 0.002 0.000 1.125 391 L CA 0.477 55.317 54.840 -0.000 0.000 0.835 391 L CB -0.284 41.775 42.059 0.001 0.000 0.953 391 L HN 0.497 nan 8.230 nan 0.000 0.454 392 G N -0.857 107.945 108.800 0.003 0.000 2.795 392 G HA2 -0.294 3.666 3.960 0.000 0.000 0.664 392 G HA3 -0.294 3.666 3.960 0.000 0.000 0.664 392 G C 0.260 175.167 174.900 0.012 0.000 1.381 392 G CA -0.080 45.024 45.100 0.006 0.000 0.853 392 G HN -0.035 nan 8.290 nan 0.000 0.545 393 M N -0.407 119.202 119.600 0.016 0.000 2.254 393 M HA -0.004 4.476 4.480 0.000 0.000 0.265 393 M C 1.298 177.609 176.300 0.018 0.000 1.066 393 M CA 1.704 57.017 55.300 0.022 0.000 1.123 393 M CB -0.153 32.463 32.600 0.026 0.000 1.388 393 M HN 0.510 nan 8.290 nan 0.000 0.425 394 D N 0.512 120.920 120.400 0.013 0.000 2.413 394 D HA 0.002 4.642 4.640 0.000 0.000 0.237 394 D C 0.883 177.188 176.300 0.010 0.000 1.171 394 D CA 0.367 54.374 54.000 0.011 0.000 0.839 394 D CB 0.131 40.936 40.800 0.009 0.000 0.950 394 D HN 0.215 nan 8.370 nan 0.000 0.499 395 E N -0.301 119.905 120.200 0.010 0.000 2.562 395 E HA 0.144 4.494 4.350 0.000 0.000 0.214 395 E C 0.456 177.062 176.600 0.010 0.000 0.979 395 E CA -0.102 56.303 56.400 0.008 0.000 1.002 395 E CB 1.076 30.780 29.700 0.006 0.000 1.048 395 E HN 0.322 nan 8.360 nan 0.000 0.488 396 L N 1.722 122.953 121.223 0.013 0.000 2.439 396 L HA 0.146 4.486 4.340 0.000 0.000 0.261 396 L C 1.040 177.917 176.870 0.012 0.000 1.153 396 L CA -0.441 54.407 54.840 0.015 0.000 0.808 396 L CB 0.610 42.682 42.059 0.022 0.000 1.126 396 L HN -0.066 nan 8.230 nan 0.000 0.460 397 S N -0.091 115.616 115.700 0.012 0.000 2.600 397 S HA 0.105 4.575 4.470 0.000 0.000 0.265 397 S C 0.778 175.384 174.600 0.010 0.000 1.325 397 S CA -0.742 57.464 58.200 0.010 0.000 1.002 397 S CB 0.998 64.203 63.200 0.009 0.000 0.921 397 S HN 0.572 nan 8.310 nan 0.000 0.554 398 E N 0.756 120.961 120.200 0.008 0.000 2.265 398 E HA -0.164 4.186 4.350 0.000 0.000 0.196 398 E C 1.689 178.293 176.600 0.006 0.000 0.996 398 E CA 1.117 57.521 56.400 0.007 0.000 0.832 398 E CB -0.277 29.426 29.700 0.006 0.000 0.756 398 E HN 0.920 nan 8.360 nan 0.000 0.491 399 E N 0.803 121.007 120.200 0.007 0.000 2.076 399 E HA -0.151 4.199 4.350 0.000 0.000 0.190 399 E C 0.926 177.532 176.600 0.009 0.000 0.979 399 E CA 0.965 57.369 56.400 0.007 0.000 0.807 399 E CB 0.193 29.898 29.700 0.008 0.000 0.761 399 E HN 0.037 nan 8.360 nan 0.000 0.454 400 D N 0.311 120.720 120.400 0.014 0.000 2.234 400 D HA -0.057 4.583 4.640 0.000 0.000 0.205 400 D C 1.616 177.931 176.300 0.024 0.000 0.962 400 D CA 0.692 54.705 54.000 0.022 0.000 0.855 400 D CB 0.074 40.889 40.800 0.025 0.000 0.951 400 D HN 0.103 nan 8.370 nan 0.000 0.500 401 K N -0.118 120.292 120.400 0.016 0.000 2.097 401 K HA -0.074 4.246 4.320 0.000 0.000 0.205 401 K C 1.764 178.363 176.600 -0.002 0.000 1.050 401 K CA 0.481 56.776 56.287 0.012 0.000 0.938 401 K CB -0.045 32.461 32.500 0.010 0.000 0.718 401 K HN 0.064 nan 8.250 nan 0.000 0.442 402 L N 0.917 122.137 121.223 -0.005 0.000 2.156 402 L HA -0.099 4.241 4.340 0.000 0.000 0.208 402 L C 2.004 178.853 176.870 -0.034 0.000 1.095 402 L CA 1.718 56.547 54.840 -0.018 0.000 0.770 402 L CB -0.448 41.606 42.059 -0.009 0.000 0.914 402 L HN 0.118 nan 8.230 nan 0.000 0.439 403 T N -1.485 113.057 114.554 -0.020 0.000 2.708 403 T HA -0.168 4.182 4.350 0.000 0.000 0.266 403 T C 1.984 176.641 174.700 -0.072 0.000 1.037 403 T CA 1.633 63.718 62.100 -0.024 0.000 1.146 403 T CB -0.395 68.483 68.868 0.016 0.000 0.865 403 T HN 0.126 nan 8.240 nan 0.000 0.435 404 V N 1.823 121.711 119.914 -0.043 0.000 2.287 404 V HA -0.209 3.912 4.120 0.000 0.000 0.248 404 V C 2.742 178.680 176.094 -0.260 0.000 1.053 404 V CA 2.068 64.296 62.300 -0.121 0.000 1.027 404 V CB -0.944 30.911 31.823 0.053 0.000 0.646 404 V HN 0.468 nan 8.190 nan 0.000 0.447 405 S N -0.290 115.324 115.700 -0.144 0.000 2.359 405 S HA -0.242 4.228 4.470 0.000 0.000 0.224 405 S C 2.084 176.564 174.600 -0.201 0.000 1.035 405 S CA 1.768 59.883 58.200 -0.142 0.000 1.018 405 S CB -0.370 62.784 63.200 -0.077 0.000 0.876 405 S HN 0.537 nan 8.310 nan 0.000 0.448 406 R N 1.132 121.523 120.500 -0.181 0.000 2.092 406 R HA 0.082 4.422 4.340 0.000 0.000 0.231 406 R C 2.608 178.770 176.300 -0.230 0.000 1.119 406 R CA 1.147 57.130 56.100 -0.195 0.000 0.970 406 R CB -0.487 29.741 30.300 -0.119 0.000 0.864 406 R HN 0.421 nan 8.270 nan 0.000 0.440 407 A N 1.086 123.742 122.820 -0.273 0.000 1.898 407 A HA -0.139 4.181 4.320 0.000 0.000 0.216 407 A C 2.021 179.369 177.584 -0.393 0.000 1.181 407 A CA 1.115 52.962 52.037 -0.317 0.000 0.620 407 A CB -0.294 18.459 19.000 -0.412 0.000 0.819 407 A HN 0.192 nan 8.150 nan 0.000 0.442 408 R N -0.348 119.837 120.500 -0.524 0.000 2.115 408 R HA -0.079 4.261 4.340 0.000 0.000 0.230 408 R C 2.079 178.256 176.300 -0.205 0.000 1.111 408 R CA 1.548 57.437 56.100 -0.352 0.000 0.976 408 R CB -0.195 29.922 30.300 -0.303 0.000 0.870 408 R HN 0.493 nan 8.270 nan 0.000 0.445 409 K N 0.344 120.573 120.400 -0.285 0.000 2.103 409 K HA -0.016 4.304 4.320 0.000 0.000 0.204 409 K C 1.995 178.391 176.600 -0.340 0.000 1.052 409 K CA 0.974 56.992 56.287 -0.449 0.000 0.945 409 K CB 0.022 32.014 32.500 -0.846 0.000 0.722 409 K HN 0.098 nan 8.250 nan 0.000 0.443 410 I N 1.389 121.847 120.570 -0.187 0.000 2.252 410 I HA -0.305 3.865 4.170 0.000 0.000 0.245 410 I C 2.386 178.637 176.117 0.224 0.000 1.102 410 I CA 1.301 62.660 61.300 0.099 0.000 1.385 410 I CB -0.188 37.906 38.000 0.157 0.000 1.064 410 I HN 0.228 nan 8.210 nan 0.000 0.414 411 Q N 0.260 120.115 119.800 0.091 0.000 2.112 411 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 411 Q C 2.352 178.441 176.000 0.148 0.000 0.987 411 Q CA 1.749 57.615 55.803 0.106 0.000 0.858 411 Q CB -0.137 28.635 28.738 0.056 0.000 0.905 411 Q HN 0.426 nan 8.270 nan 0.000 0.420 412 R N -0.882 119.711 120.500 0.155 0.000 2.119 412 R HA -0.045 4.295 4.340 0.000 0.000 0.222 412 R C 1.736 178.220 176.300 0.307 0.000 1.088 412 R CA 0.562 56.814 56.100 0.253 0.000 0.984 412 R CB -0.032 30.427 30.300 0.265 0.000 0.884 412 R HN 0.150 nan 8.270 nan 0.000 0.447 413 F N 0.594 120.599 119.950 0.092 0.000 2.604 413 F HA 0.041 4.568 4.527 0.000 0.000 0.298 413 F C 1.277 177.185 175.800 0.180 0.000 1.131 413 F CA 0.810 58.815 58.000 0.009 0.000 1.457 413 F CB 0.167 38.970 39.000 -0.330 0.000 1.095 413 F HN -0.061 nan 8.300 nan 0.000 0.574 414 L N -0.571 120.829 121.223 0.295 0.000 2.313 414 L HA -0.014 4.326 4.340 0.000 0.000 0.214 414 L C 1.448 178.353 176.870 0.058 0.000 1.119 414 L CA 0.350 55.331 54.840 0.236 0.000 0.809 414 L CB -0.718 41.451 42.059 0.183 0.000 0.933 414 L HN 0.078 nan 8.230 nan 0.000 0.449 415 S N -0.132 115.591 115.700 0.038 0.000 2.585 415 S HA 0.280 4.750 4.470 0.000 0.000 0.273 415 S C -0.323 174.200 174.600 -0.127 0.000 1.339 415 S CA -0.497 57.678 58.200 -0.042 0.000 1.028 415 S CB 1.592 64.786 63.200 -0.010 0.000 0.906 415 S HN 0.282 nan 8.310 nan 0.000 0.528 416 Q N 1.273 120.963 119.800 -0.183 0.000 2.295 416 Q HA 0.434 4.774 4.340 0.000 0.000 0.268 416 Q C -3.069 172.786 176.000 -0.241 0.000 1.010 416 Q CA -2.057 53.654 55.803 -0.153 0.000 0.856 416 Q CB 2.275 31.014 28.738 0.001 0.000 1.349 416 Q HN 0.522 nan 8.270 nan 0.000 0.412 417 P HA 0.151 nan 4.420 nan 0.000 0.276 417 P C -1.078 176.317 177.300 0.158 0.000 1.230 417 P CA 0.314 63.369 63.100 -0.075 0.000 0.776 417 P CB 0.356 32.047 31.700 -0.016 0.000 0.888 418 F N 1.157 121.100 119.950 -0.012 0.000 2.422 418 F HA 0.243 4.770 4.527 0.000 0.000 0.333 418 F C 2.199 178.005 175.800 0.010 0.000 1.095 418 F CA -0.783 57.216 58.000 -0.001 0.000 1.038 418 F CB 2.063 41.062 39.000 -0.001 0.000 1.156 418 F HN 0.385 nan 8.300 nan 0.000 0.483 419 Q N 1.516 121.424 119.800 0.180 0.000 2.124 419 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 419 Q C 1.773 177.828 176.000 0.092 0.000 0.977 419 Q CA 1.309 57.169 55.803 0.095 0.000 0.850 419 Q CB 0.099 28.860 28.738 0.038 0.000 0.901 419 Q HN 0.650 nan 8.270 nan 0.000 0.429 420 V N 0.507 120.478 119.914 0.095 0.000 2.720 420 V HA -0.182 3.938 4.120 0.000 0.000 0.256 420 V C 1.583 177.759 176.094 0.136 0.000 1.082 420 V CA 1.633 63.986 62.300 0.087 0.000 1.101 420 V CB -0.244 31.610 31.823 0.052 0.000 0.693 420 V HN 0.450 nan 8.190 nan 0.000 0.479 421 A N -1.453 121.472 122.820 0.174 0.000 2.500 421 A HA 0.213 4.533 4.320 0.000 0.000 0.267 421 A C 1.670 179.351 177.584 0.161 0.000 1.290 421 A CA -0.096 52.049 52.037 0.180 0.000 0.928 421 A CB -0.180 18.886 19.000 0.111 0.000 1.066 421 A HN 0.526 nan 8.150 nan 0.000 0.516 422 E N -0.332 119.943 120.200 0.124 0.000 2.110 422 E HA -0.140 4.210 4.350 0.000 0.000 0.193 422 E C 1.705 178.352 176.600 0.078 0.000 0.988 422 E CA 1.429 57.888 56.400 0.097 0.000 0.804 422 E CB -0.087 29.653 29.700 0.066 0.000 0.745 422 E HN 0.469 nan 8.360 nan 0.000 0.458 423 V N 0.341 120.285 119.914 0.051 0.000 2.358 423 V HA -0.222 3.898 4.120 0.000 0.000 0.246 423 V C 1.869 177.928 176.094 -0.057 0.000 1.047 423 V CA 1.570 63.848 62.300 -0.036 0.000 1.035 423 V CB -0.533 31.222 31.823 -0.113 0.000 0.658 423 V HN 0.220 nan 8.190 nan 0.000 0.452 424 F N 1.234 121.184 119.950 -0.001 0.000 2.325 424 F HA -0.123 4.404 4.527 0.000 0.000 0.299 424 F C 2.469 178.271 175.800 0.005 0.000 1.090 424 F CA 1.658 59.653 58.000 -0.009 0.000 1.392 424 F CB -0.105 38.875 39.000 -0.032 0.000 1.053 424 F HN 0.351 nan 8.300 nan 0.000 0.521 425 T N -5.474 109.202 114.554 0.203 0.000 2.955 425 T HA 0.424 4.774 4.350 0.000 0.000 0.251 425 T C 1.827 176.658 174.700 0.218 0.000 1.002 425 T CA 0.565 62.773 62.100 0.181 0.000 0.970 425 T CB 0.563 69.501 68.868 0.118 0.000 1.091 425 T HN 0.305 nan 8.240 nan 0.000 0.495 426 G N 1.516 110.400 108.800 0.140 0.000 2.396 426 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 426 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 426 G C -0.004 174.927 174.900 0.052 0.000 1.069 426 G CA 0.296 45.441 45.100 0.074 0.000 0.633 426 G HN 0.785 nan 8.290 nan 0.000 0.517 427 H N 0.312 119.389 119.070 0.013 0.000 2.928 427 H HA 0.475 5.031 4.556 0.000 0.000 0.338 427 H C 0.869 176.201 175.328 0.008 0.000 1.047 427 H CA 0.207 56.256 56.048 0.002 0.000 1.435 427 H CB 0.753 30.507 29.762 -0.013 0.000 1.428 427 H HN 0.416 nan 8.280 nan 0.000 0.590 428 L N 2.699 123.969 121.223 0.078 0.000 2.410 428 L HA 0.230 4.570 4.340 0.000 0.000 0.273 428 L C 1.035 177.949 176.870 0.074 0.000 1.152 428 L CA 0.042 54.914 54.840 0.054 0.000 0.855 428 L CB 0.429 42.499 42.059 0.018 0.000 1.129 428 L HN 0.785 nan 8.230 nan 0.000 0.463 429 G N 3.915 112.759 108.800 0.075 0.000 2.539 429 G HA2 0.311 4.271 3.960 0.000 0.000 0.258 429 G HA3 0.311 4.271 3.960 0.000 0.000 0.258 429 G C -0.897 174.046 174.900 0.071 0.000 1.202 429 G CA -0.531 44.626 45.100 0.095 0.000 0.851 429 G HN 0.463 nan 8.290 nan 0.000 0.556 430 K N 0.285 120.739 120.400 0.091 0.000 2.427 430 K HA 0.412 4.732 4.320 0.000 0.000 0.252 430 K C -1.560 175.073 176.600 0.055 0.000 0.931 430 K CA -0.991 55.331 56.287 0.058 0.000 0.793 430 K CB 2.515 35.039 32.500 0.040 0.000 1.211 430 K HN 0.314 nan 8.250 nan 0.000 0.426 431 L N 2.960 124.196 121.223 0.021 0.000 2.388 431 L HA 0.332 4.672 4.340 0.000 0.000 0.267 431 L C -1.317 175.554 176.870 0.001 0.000 0.995 431 L CA -0.814 54.028 54.840 0.003 0.000 0.864 431 L CB 1.261 43.310 42.059 -0.018 0.000 1.216 431 L HN 0.293 nan 8.230 nan 0.000 0.430 432 V N 7.252 127.170 119.914 0.005 0.000 2.432 432 V HA 0.410 4.530 4.120 0.000 0.000 0.271 432 V C -1.809 174.288 176.094 0.006 0.000 1.046 432 V CA -1.325 60.979 62.300 0.006 0.000 0.945 432 V CB 0.779 32.601 31.823 -0.001 0.000 0.992 432 V HN 0.665 nan 8.190 nan 0.000 0.471 433 P HA 0.055 nan 4.420 nan 0.000 0.268 433 P C 0.792 178.100 177.300 0.013 0.000 1.208 433 P CA -0.324 62.777 63.100 0.002 0.000 0.777 433 P CB 0.684 32.384 31.700 0.001 0.000 0.875 434 L N 3.002 124.231 121.223 0.010 0.000 2.042 434 L HA -0.202 4.138 4.340 0.000 0.000 0.210 434 L C 1.911 178.773 176.870 -0.013 0.000 1.076 434 L CA 2.019 56.859 54.840 0.000 0.000 0.749 434 L CB -0.687 41.384 42.059 0.020 0.000 0.893 434 L HN 0.271 nan 8.230 nan 0.000 0.432 435 K N -0.674 119.730 120.400 0.007 0.000 2.148 435 K HA -0.145 4.175 4.320 0.000 0.000 0.204 435 K C 1.949 178.573 176.600 0.040 0.000 1.050 435 K CA 1.555 57.851 56.287 0.016 0.000 0.942 435 K CB -0.041 32.472 32.500 0.022 0.000 0.724 435 K HN 0.523 nan 8.250 nan 0.000 0.446 436 E N -0.198 120.032 120.200 0.050 0.000 2.112 436 E HA -0.080 4.270 4.350 0.000 0.000 0.190 436 E C 1.868 178.547 176.600 0.131 0.000 0.979 436 E CA 0.953 57.401 56.400 0.081 0.000 0.814 436 E CB 0.095 29.836 29.700 0.067 0.000 0.762 436 E HN 0.191 nan 8.360 nan 0.000 0.460 437 T N 1.650 116.273 114.554 0.115 0.000 2.652 437 T HA -0.171 4.179 4.350 0.000 0.000 0.267 437 T C 1.984 176.850 174.700 0.277 0.000 1.039 437 T CA 1.169 63.385 62.100 0.194 0.000 1.153 437 T CB -0.233 68.692 68.868 0.095 0.000 0.863 437 T HN 0.108 nan 8.240 nan 0.000 0.428 438 I N 0.741 121.371 120.570 0.099 0.000 2.179 438 I HA -0.181 3.989 4.170 0.000 0.000 0.242 438 I C 2.631 178.839 176.117 0.152 0.000 1.088 438 I CA 1.376 62.719 61.300 0.071 0.000 1.357 438 I CB -0.394 37.565 38.000 -0.069 0.000 1.051 438 I HN 0.199 nan 8.210 nan 0.000 0.409 439 K N 1.262 121.737 120.400 0.125 0.000 2.009 439 K HA -0.181 4.139 4.320 0.000 0.000 0.210 439 K C 2.164 178.852 176.600 0.147 0.000 1.049 439 K CA 1.837 58.197 56.287 0.120 0.000 0.929 439 K CB -0.535 32.023 32.500 0.096 0.000 0.714 439 K HN 0.368 nan 8.250 nan 0.000 0.440 440 G N 0.505 109.410 108.800 0.176 0.000 2.514 440 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 440 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 440 G C 1.304 176.186 174.900 -0.031 0.000 1.198 440 G CA 1.171 46.320 45.100 0.082 0.000 0.780 440 G HN 0.334 nan 8.290 nan 0.000 0.565 441 F N 0.659 120.735 119.950 0.211 0.000 2.293 441 F HA 0.016 4.543 4.527 0.000 0.000 0.300 441 F C 2.909 178.746 175.800 0.062 0.000 1.086 441 F CA 1.405 59.486 58.000 0.135 0.000 1.375 441 F CB -0.157 38.938 39.000 0.158 0.000 1.045 441 F HN 0.178 nan 8.300 nan 0.000 0.516 442 Q N 0.231 120.171 119.800 0.232 0.000 2.096 442 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 442 Q C 2.006 178.071 176.000 0.107 0.000 0.982 442 Q CA 1.780 57.669 55.803 0.144 0.000 0.850 442 Q CB -0.080 28.729 28.738 0.118 0.000 0.901 442 Q HN 0.491 nan 8.270 nan 0.000 0.422 443 Q N -0.489 119.381 119.800 0.117 0.000 2.331 443 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 443 Q C 1.949 178.033 176.000 0.140 0.000 0.944 443 Q CA 0.559 56.438 55.803 0.126 0.000 0.892 443 Q CB 0.264 29.142 28.738 0.234 0.000 0.983 443 Q HN 0.468 nan 8.270 nan 0.000 0.482 444 I N 0.325 120.950 120.570 0.093 0.000 2.286 444 I HA -0.256 3.914 4.170 0.000 0.000 0.245 444 I C 1.980 178.093 176.117 -0.006 0.000 1.104 444 I CA 1.004 62.307 61.300 0.005 0.000 1.397 444 I CB -0.189 37.679 38.000 -0.219 0.000 1.072 444 I HN 0.174 nan 8.210 nan 0.000 0.417 445 L N 0.836 122.074 121.223 0.025 0.000 2.083 445 L HA -0.179 4.161 4.340 0.000 0.000 0.209 445 L C 2.817 179.695 176.870 0.014 0.000 1.083 445 L CA 1.340 56.193 54.840 0.021 0.000 0.752 445 L CB -0.669 41.418 42.059 0.046 0.000 0.899 445 L HN 0.232 nan 8.230 nan 0.000 0.433 446 A N -0.380 122.451 122.820 0.020 0.000 2.015 446 A HA 0.080 4.400 4.320 0.000 0.000 0.219 446 A C 1.740 179.319 177.584 -0.008 0.000 1.163 446 A CA 1.187 53.228 52.037 0.006 0.000 0.646 446 A CB -0.645 18.357 19.000 0.003 0.000 0.806 446 A HN 0.572 nan 8.150 nan 0.000 0.448 447 G N -1.022 107.773 108.800 -0.009 0.000 2.164 447 G HA2 -0.181 3.779 3.960 0.000 0.000 0.212 447 G HA3 -0.181 3.779 3.960 0.000 0.000 0.212 447 G C 0.266 175.148 174.900 -0.030 0.000 1.031 447 G CA 0.429 45.523 45.100 -0.010 0.000 0.730 447 G HN 0.549 nan 8.290 nan 0.000 0.501 448 E N -1.170 118.972 120.200 -0.096 0.000 2.371 448 E HA 0.098 4.448 4.350 0.000 0.000 0.194 448 E C 0.688 177.041 176.600 -0.412 0.000 1.012 448 E CA 0.661 56.887 56.400 -0.291 0.000 0.860 448 E CB 0.168 29.580 29.700 -0.480 0.000 0.811 448 E HN 0.765 nan 8.360 nan 0.000 0.502 449 Y N -0.319 119.996 120.300 0.025 0.000 2.719 449 Y HA 0.140 4.690 4.550 0.000 0.000 0.251 449 Y C 0.778 176.610 175.900 -0.114 0.000 1.159 449 Y CA -0.537 57.515 58.100 -0.080 0.000 1.166 449 Y CB 0.652 39.162 38.460 0.083 0.000 1.219 449 Y HN -0.117 nan 8.280 nan 0.000 0.551 450 D N 0.023 120.463 120.400 0.068 0.000 2.182 450 D HA -0.196 4.444 4.640 0.000 0.000 0.201 450 D C 2.112 178.446 176.300 0.057 0.000 0.986 450 D CA 1.659 55.688 54.000 0.048 0.000 0.847 450 D CB -0.212 40.619 40.800 0.053 0.000 0.942 450 D HN 0.602 nan 8.370 nan 0.000 0.467 451 H N -0.178 118.933 119.070 0.068 0.000 2.521 451 H HA 0.030 4.586 4.556 0.000 0.000 0.286 451 H C 0.874 176.253 175.328 0.085 0.000 1.034 451 H CA 0.181 56.263 56.048 0.057 0.000 1.278 451 H CB -0.431 29.349 29.762 0.030 0.000 1.386 451 H HN 0.141 nan 8.280 nan 0.000 0.567 452 L N 3.433 124.455 121.223 -0.336 0.000 2.397 452 L HA 0.208 4.548 4.340 0.000 0.000 0.271 452 L C -1.811 175.083 176.870 0.040 0.000 1.148 452 L CA -1.829 52.917 54.840 -0.155 0.000 0.825 452 L CB 0.887 42.842 42.059 -0.172 0.000 1.117 452 L HN 0.105 nan 8.230 nan 0.000 0.456 453 P HA -0.008 nan 4.420 nan 0.000 0.271 453 P C 0.173 177.559 177.300 0.144 0.000 1.218 453 P CA -0.213 62.921 63.100 0.056 0.000 0.780 453 P CB 0.797 32.507 31.700 0.017 0.000 0.901 454 E N 1.980 122.263 120.200 0.140 0.000 2.077 454 E HA -0.234 4.116 4.350 0.000 0.000 0.193 454 E C 1.180 177.920 176.600 0.233 0.000 0.989 454 E CA 1.144 57.658 56.400 0.189 0.000 0.800 454 E CB -0.037 29.698 29.700 0.058 0.000 0.746 454 E HN 0.317 nan 8.360 nan 0.000 0.452 455 Q N -0.333 119.539 119.800 0.120 0.000 2.500 455 Q HA -0.005 4.335 4.340 0.000 0.000 0.213 455 Q C 1.740 177.811 176.000 0.119 0.000 0.974 455 Q CA 0.862 56.732 55.803 0.112 0.000 0.918 455 Q CB 0.197 28.968 28.738 0.055 0.000 0.980 455 Q HN 0.392 nan 8.270 nan 0.000 0.505 456 A N -0.735 122.092 122.820 0.013 0.000 2.119 456 A HA -0.046 4.274 4.320 0.000 0.000 0.217 456 A C 1.355 178.767 177.584 -0.287 0.000 1.153 456 A CA 0.547 52.466 52.037 -0.197 0.000 0.692 456 A CB -0.353 18.404 19.000 -0.405 0.000 0.799 456 A HN 0.254 nan 8.150 nan 0.000 0.458 457 F N -2.492 117.471 119.950 0.022 0.000 2.754 457 F HA 0.197 4.724 4.527 0.000 0.000 0.297 457 F C 0.784 176.695 175.800 0.186 0.000 1.122 457 F CA -0.361 57.681 58.000 0.070 0.000 1.400 457 F CB -0.170 38.827 39.000 -0.004 0.000 1.117 457 F HN 0.273 nan 8.300 nan 0.000 0.587 458 Y N 1.534 121.935 120.300 0.169 0.000 2.425 458 Y HA 0.204 4.754 4.550 0.000 0.000 0.331 458 Y C 0.861 176.792 175.900 0.052 0.000 1.157 458 Y CA -1.434 56.723 58.100 0.095 0.000 1.372 458 Y CB 0.302 38.795 38.460 0.056 0.000 1.253 458 Y HN 0.043 nan 8.280 nan 0.000 0.536 459 M N 5.440 124.700 119.600 -0.566 0.000 2.169 459 M HA -0.171 4.309 4.480 0.000 0.000 0.196 459 M C -1.025 175.150 176.300 -0.208 0.000 0.355 459 M CA 1.056 56.036 55.300 -0.534 0.000 0.396 459 M CB -2.679 29.418 32.600 -0.839 0.000 1.125 459 M HN 0.436 nan 8.290 nan 0.000 0.939 460 V N -3.388 116.466 119.914 -0.101 0.000 3.046 460 V HA 1.058 5.178 4.120 0.000 0.000 0.316 460 V C 0.828 176.884 176.094 -0.063 0.000 1.104 460 V CA -0.159 62.121 62.300 -0.032 0.000 1.006 460 V CB 1.637 33.481 31.823 0.035 0.000 1.058 460 V HN 0.381 nan 8.190 nan 0.000 0.440 461 G N 0.678 109.462 108.800 -0.027 0.000 2.908 461 G HA2 0.403 4.363 3.960 0.000 0.000 0.188 461 G HA3 0.403 4.363 3.960 0.000 0.000 0.188 461 G C -2.123 172.759 174.900 -0.030 0.000 1.903 461 G CA -0.141 44.933 45.100 -0.044 0.000 0.883 461 G HN 0.773 nan 8.290 nan 0.000 0.515 462 P HA 0.154 nan 4.420 nan 0.000 0.274 462 P C 0.637 178.066 177.300 0.216 0.000 1.246 462 P CA -0.562 62.613 63.100 0.125 0.000 0.795 462 P CB 1.485 33.227 31.700 0.071 0.000 1.006 463 I N 0.925 121.637 120.570 0.238 0.000 2.423 463 I HA -0.237 3.933 4.170 0.000 0.000 0.254 463 I C 1.850 177.885 176.117 -0.137 0.000 1.151 463 I CA 1.680 62.943 61.300 -0.062 0.000 1.421 463 I CB -0.779 37.075 38.000 -0.242 0.000 1.079 463 I HN 0.267 nan 8.210 nan 0.000 0.431 464 E N 0.533 120.716 120.200 -0.029 0.000 2.153 464 E HA -0.210 4.140 4.350 0.000 0.000 0.194 464 E C 2.024 178.591 176.600 -0.054 0.000 0.988 464 E CA 1.276 57.658 56.400 -0.029 0.000 0.811 464 E CB -0.170 29.534 29.700 0.006 0.000 0.746 464 E HN 0.585 nan 8.360 nan 0.000 0.466 465 E N -0.580 119.597 120.200 -0.038 0.000 2.371 465 E HA 0.039 4.389 4.350 0.000 0.000 0.194 465 E C 1.727 178.263 176.600 -0.106 0.000 1.012 465 E CA 0.497 56.869 56.400 -0.046 0.000 0.860 465 E CB 0.137 29.832 29.700 -0.008 0.000 0.811 465 E HN 0.232 nan 8.360 nan 0.000 0.502 466 A N 0.778 123.485 122.820 -0.187 0.000 1.968 466 A HA -0.069 4.251 4.320 0.000 0.000 0.217 466 A C 2.346 179.649 177.584 -0.469 0.000 1.169 466 A CA 0.692 52.472 52.037 -0.428 0.000 0.638 466 A CB -0.152 18.412 19.000 -0.726 0.000 0.812 466 A HN 0.090 nan 8.150 nan 0.000 0.446 467 V N -0.330 119.396 119.914 -0.314 0.000 2.346 467 V HA -0.123 3.997 4.120 0.000 0.000 0.244 467 V C 2.990 179.014 176.094 -0.116 0.000 1.037 467 V CA 1.619 63.809 62.300 -0.183 0.000 1.029 467 V CB -1.181 30.606 31.823 -0.059 0.000 0.663 467 V HN 0.540 nan 8.190 nan 0.000 0.454 468 A N -0.070 122.695 122.820 -0.092 0.000 1.972 468 A HA -0.253 4.068 4.320 0.000 0.000 0.219 468 A C 2.313 179.859 177.584 -0.064 0.000 1.169 468 A CA 2.192 54.194 52.037 -0.059 0.000 0.635 468 A CB -0.426 18.548 19.000 -0.042 0.000 0.810 468 A HN 0.535 nan 8.150 nan 0.000 0.446 469 K N -0.495 119.849 120.400 -0.094 0.000 2.116 469 K HA 0.080 4.400 4.320 0.000 0.000 0.203 469 K C 2.093 178.641 176.600 -0.087 0.000 1.052 469 K CA 0.962 57.201 56.287 -0.080 0.000 0.952 469 K CB -0.266 32.180 32.500 -0.090 0.000 0.729 469 K HN 0.337 nan 8.250 nan 0.000 0.446 470 A N 1.308 124.047 122.820 -0.135 0.000 1.930 470 A HA -0.142 4.178 4.320 0.000 0.000 0.217 470 A C 1.450 179.002 177.584 -0.053 0.000 1.175 470 A CA 1.807 53.776 52.037 -0.114 0.000 0.627 470 A CB -0.396 18.500 19.000 -0.174 0.000 0.815 470 A HN 0.346 nan 8.150 nan 0.000 0.443 471 D N -0.496 119.879 120.400 -0.043 0.000 2.183 471 D HA -0.085 4.555 4.640 0.000 0.000 0.203 471 D C 1.791 178.082 176.300 -0.015 0.000 0.969 471 D CA 1.084 55.074 54.000 -0.017 0.000 0.842 471 D CB -0.172 40.620 40.800 -0.012 0.000 0.957 471 D HN 0.482 nan 8.370 nan 0.000 0.484 472 K N 0.091 120.478 120.400 -0.021 0.000 2.296 472 K HA 0.053 4.374 4.320 0.000 0.000 0.200 472 K C 0.307 176.902 176.600 -0.008 0.000 1.048 472 K CA 0.113 56.392 56.287 -0.014 0.000 0.966 472 K CB 0.155 32.645 32.500 -0.016 0.000 0.754 472 K HN 0.126 nan 8.250 nan 0.000 0.466 473 L N 2.487 123.705 121.223 -0.009 0.000 2.363 473 L HA 0.179 4.519 4.340 0.000 0.000 0.286 473 L C 0.432 177.303 176.870 0.002 0.000 1.106 473 L CA -0.509 54.330 54.840 -0.002 0.000 0.859 473 L CB 0.181 42.238 42.059 -0.002 0.000 1.223 473 L HN 0.178 nan 8.230 nan 0.000 0.446 474 A N 0.000 122.822 122.820 0.004 0.000 2.254 474 A HA 0.000 4.320 4.320 0.000 0.000 0.244 474 A CA 0.000 52.040 52.037 0.005 0.000 0.836 474 A CB 0.000 19.004 19.000 0.007 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486