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 1nbm_1_E DATA FIRST_RESID 9 DATA SEQUENCE TTGRIVAVIG AVVDVQFDEG LPPILNALEV QGRETRLVLE VAQHLGESTV DATA SEQUENCE RTIAMDGTEG LVRGQKVLDS GAPIRIPVGP ETLGRIMNVI GEPIDERGPI DATA SEQUENCE KTKQFAAIHA EAPEFVEMSV EQEILVTGIK VVDLLAPYAK GGKIGLFGGA DATA SEQUENCE GVGKTVLIME LINNVAKAHG GYSVFAGVGE RTREGNDLYH EMIESGVINL DATA SEQUENCE KDATSKVALV YGQMNEPPGA RARVALTGLT VAEYFRDQEG QDVLLFIDNI DATA SEQUENCE FRFTQAGSEV SALLGRIPSA VGYQPTLATD MGTMQERITT TKKGSITSVQ DATA SEQUENCE AIXVPADDLT 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 0.000 174.872 174.700 0.286 0.000 1.109 9 T CA 0.000 62.217 62.100 0.195 0.000 1.349 9 T CB 0.000 69.014 68.868 0.244 0.000 0.612 10 T N 1.319 115.983 114.554 0.183 0.000 2.788 10 T HA 0.709 5.059 4.350 0.000 0.000 0.296 10 T C 0.652 175.239 174.700 -0.187 0.000 1.009 10 T CA -0.327 61.794 62.100 0.036 0.000 0.949 10 T CB 1.040 69.907 68.868 -0.001 0.000 0.946 10 T HN 1.027 nan 8.240 nan 0.000 0.453 11 G N 2.441 110.846 108.800 -0.658 0.000 2.613 11 G HA2 0.763 4.723 3.960 0.000 0.000 0.303 11 G HA3 0.763 4.723 3.960 0.000 0.000 0.303 11 G C -0.804 173.746 174.900 -0.584 0.000 1.312 11 G CA -0.994 43.398 45.100 -1.180 0.000 1.036 11 G HN 0.623 nan 8.290 nan 0.000 0.513 12 R N -0.929 119.287 120.500 -0.472 0.000 2.673 12 R HA 0.378 4.718 4.340 0.000 0.000 0.281 12 R C -0.778 175.400 176.300 -0.204 0.000 0.991 12 R CA -0.837 55.110 56.100 -0.254 0.000 0.896 12 R CB 2.399 32.597 30.300 -0.171 0.000 1.201 12 R HN 0.355 nan 8.270 nan 0.000 0.457 13 I N 2.749 123.238 120.570 -0.135 0.000 2.556 13 I HA -0.055 4.115 4.170 0.000 0.000 0.284 13 I C 1.484 177.558 176.117 -0.072 0.000 1.114 13 I CA 0.047 61.293 61.300 -0.090 0.000 1.418 13 I CB 1.060 39.023 38.000 -0.061 0.000 1.394 13 I HN 0.573 nan 8.210 nan 0.000 0.552 14 V N 2.876 122.756 119.914 -0.057 0.000 3.645 14 V HA 0.635 4.755 4.120 0.000 0.000 0.275 14 V C 0.485 176.561 176.094 -0.029 0.000 1.356 14 V CA 0.306 62.581 62.300 -0.043 0.000 1.051 14 V CB 0.096 31.896 31.823 -0.039 0.000 0.828 14 V HN 0.767 nan 8.190 nan 0.000 0.441 15 A N -0.397 122.408 122.820 -0.026 0.000 2.582 15 A HA 0.744 5.065 4.320 0.000 0.000 0.297 15 A C -1.373 176.202 177.584 -0.016 0.000 1.059 15 A CA -0.265 51.761 52.037 -0.018 0.000 0.705 15 A CB 1.818 20.809 19.000 -0.014 0.000 1.279 15 A HN 0.603 nan 8.150 nan 0.000 0.404 16 V N 2.748 122.653 119.914 -0.014 0.000 2.488 16 V HA 0.503 4.623 4.120 0.000 0.000 0.293 16 V C -0.815 175.273 176.094 -0.010 0.000 1.027 16 V CA -0.031 62.262 62.300 -0.011 0.000 0.862 16 V CB 1.287 33.102 31.823 -0.013 0.000 1.008 16 V HN 0.702 nan 8.190 nan 0.000 0.428 17 I N 4.681 125.246 120.570 -0.008 0.000 2.493 17 I HA 0.640 4.810 4.170 0.000 0.000 0.279 17 I C 0.992 177.104 176.117 -0.007 0.000 1.045 17 I CA 0.068 61.363 61.300 -0.008 0.000 1.106 17 I CB 1.365 39.360 38.000 -0.007 0.000 1.216 17 I HN 0.839 nan 8.210 nan 0.000 0.459 18 G N 4.813 113.608 108.800 -0.007 0.000 2.556 18 G HA2 -0.327 3.633 3.960 0.000 0.000 0.283 18 G HA3 -0.327 3.633 3.960 0.000 0.000 0.283 18 G C 0.714 175.610 174.900 -0.007 0.000 1.177 18 G CA 0.366 45.461 45.100 -0.007 0.000 0.978 18 G HN 0.833 nan 8.290 nan 0.000 0.554 19 A N -0.658 122.158 122.820 -0.007 0.000 2.307 19 A HA 0.613 4.933 4.320 0.000 0.000 0.218 19 A C 0.722 178.304 177.584 -0.004 0.000 1.228 19 A CA 1.278 53.312 52.037 -0.005 0.000 0.857 19 A CB 0.063 19.060 19.000 -0.006 0.000 0.897 19 A HN 1.433 nan 8.150 nan 0.000 0.495 20 V N 1.180 121.092 119.914 -0.004 0.000 2.350 20 V HA 0.365 4.485 4.120 0.000 0.000 0.276 20 V C -0.507 175.585 176.094 -0.002 0.000 1.028 20 V CA -0.396 61.902 62.300 -0.003 0.000 0.860 20 V CB 1.263 33.083 31.823 -0.004 0.000 0.990 20 V HN 0.101 nan 8.190 nan 0.000 0.453 21 V N 4.309 124.224 119.914 0.001 0.000 2.540 21 V HA 0.474 4.594 4.120 0.000 0.000 0.302 21 V C -0.507 175.590 176.094 0.004 0.000 1.035 21 V CA -0.761 61.539 62.300 -0.000 0.000 0.873 21 V CB 2.040 33.864 31.823 0.000 0.000 0.992 21 V HN 0.805 nan 8.190 nan 0.000 0.428 22 D N 3.681 124.080 120.400 -0.003 0.000 2.280 22 D HA 0.511 5.151 4.640 0.000 0.000 0.236 22 D C -0.760 175.535 176.300 -0.008 0.000 1.082 22 D CA -0.110 53.890 54.000 0.000 0.000 0.834 22 D CB 2.669 43.467 40.800 -0.005 0.000 1.100 22 D HN 0.252 nan 8.370 nan 0.000 0.486 23 V N 2.175 122.097 119.914 0.013 0.000 2.628 23 V HA 0.303 4.423 4.120 0.000 0.000 0.306 23 V C 0.018 176.113 176.094 0.003 0.000 1.045 23 V CA -0.829 61.455 62.300 -0.027 0.000 0.905 23 V CB 2.240 34.070 31.823 0.011 0.000 0.997 23 V HN 0.451 nan 8.190 nan 0.000 0.436 24 Q N 2.343 122.073 119.800 -0.117 0.000 2.309 24 Q HA 0.672 5.012 4.340 0.000 0.000 0.264 24 Q C -2.046 173.838 176.000 -0.192 0.000 1.008 24 Q CA -0.459 55.317 55.803 -0.045 0.000 0.853 24 Q CB 1.810 30.516 28.738 -0.054 0.000 1.314 24 Q HN 0.610 nan 8.270 nan 0.000 0.448 25 F N 1.174 121.094 119.950 -0.049 0.000 2.577 25 F HA 0.312 4.839 4.527 0.000 0.000 0.318 25 F C 0.546 176.330 175.800 -0.027 0.000 1.065 25 F CA -0.638 57.340 58.000 -0.037 0.000 0.929 25 F CB 1.936 40.911 39.000 -0.042 0.000 1.237 25 F HN 0.612 nan 8.300 nan 0.000 0.468 26 D N 0.561 121.047 120.400 0.144 0.000 2.255 26 D HA 0.028 4.668 4.640 0.000 0.000 0.224 26 D C -0.032 176.324 176.300 0.094 0.000 0.997 26 D CA 1.116 55.166 54.000 0.082 0.000 0.906 26 D CB 0.082 40.908 40.800 0.043 0.000 1.047 26 D HN 0.442 nan 8.370 nan 0.000 0.458 27 E N -0.558 119.702 120.200 0.100 0.000 2.214 27 E HA 0.523 4.873 4.350 0.000 0.000 0.274 27 E C -0.128 176.521 176.600 0.082 0.000 0.977 27 E CA -0.422 56.023 56.400 0.074 0.000 0.827 27 E CB 1.623 31.356 29.700 0.055 0.000 1.130 27 E HN 0.266 nan 8.360 nan 0.000 0.394 28 G N 2.140 110.960 108.800 0.035 0.000 2.402 28 G HA2 -0.246 3.714 3.960 0.000 0.000 0.241 28 G HA3 -0.246 3.714 3.960 0.000 0.000 0.241 28 G C -0.764 174.074 174.900 -0.103 0.000 0.871 28 G CA -0.355 44.737 45.100 -0.014 0.000 1.232 28 G HN 0.284 nan 8.290 nan 0.000 0.369 29 L N 5.242 126.404 121.223 -0.101 0.000 2.313 29 L HA 0.483 4.823 4.340 0.000 0.000 0.282 29 L C -0.901 175.820 176.870 -0.248 0.000 1.092 29 L CA -1.843 52.862 54.840 -0.225 0.000 0.831 29 L CB 0.679 42.691 42.059 -0.078 0.000 1.159 29 L HN 0.394 nan 8.230 nan 0.000 0.442 30 P HA 0.152 nan 4.420 nan 0.000 0.268 30 P C -2.713 174.569 177.300 -0.029 0.000 1.204 30 P CA -1.009 61.907 63.100 -0.307 0.000 0.768 30 P CB 0.090 31.499 31.700 -0.484 0.000 0.842 31 P HA 0.179 nan 4.420 nan 0.000 0.275 31 P C 0.420 177.762 177.300 0.069 0.000 1.270 31 P CA -0.262 62.872 63.100 0.058 0.000 0.791 31 P CB 0.798 32.478 31.700 -0.034 0.000 1.089 32 I N 0.027 120.600 120.570 0.005 0.000 2.882 32 I HA -0.008 4.162 4.170 0.000 0.000 0.286 32 I C 1.646 177.714 176.117 -0.081 0.000 1.139 32 I CA -0.026 61.267 61.300 -0.012 0.000 1.379 32 I CB -0.197 37.774 38.000 -0.047 0.000 1.410 32 I HN 0.405 nan 8.210 nan 0.000 0.594 33 L N 0.894 122.042 121.223 -0.125 0.000 5.081 33 L HA -0.289 4.051 4.340 0.000 0.000 0.423 33 L C 0.257 177.027 176.870 -0.168 0.000 1.019 33 L CA 0.272 54.953 54.840 -0.264 0.000 1.223 33 L CB -1.629 40.192 42.059 -0.396 0.000 1.940 33 L HN 0.724 nan 8.230 nan 0.000 0.675 34 N N 0.546 119.197 118.700 -0.082 0.000 2.503 34 N HA 0.585 5.325 4.740 0.000 0.000 0.267 34 N C 0.130 175.626 175.510 -0.023 0.000 1.214 34 N CA 0.751 53.774 53.050 -0.046 0.000 0.959 34 N CB 1.063 39.520 38.487 -0.051 0.000 1.142 34 N HN 0.276 nan 8.380 nan 0.000 0.455 35 A N 2.005 124.825 122.820 -0.000 0.000 2.282 35 A HA 0.729 5.049 4.320 0.000 0.000 0.319 35 A C -0.843 176.758 177.584 0.028 0.000 1.121 35 A CA -0.476 51.572 52.037 0.018 0.000 0.836 35 A CB 0.436 19.451 19.000 0.024 0.000 1.146 35 A HN 0.620 nan 8.150 nan 0.000 0.494 36 L N 1.205 122.457 121.223 0.047 0.000 2.436 36 L HA 0.409 4.749 4.340 0.000 0.000 0.268 36 L C -0.819 176.087 176.870 0.059 0.000 0.974 36 L CA -0.673 54.217 54.840 0.084 0.000 0.826 36 L CB 2.146 44.288 42.059 0.138 0.000 1.291 36 L HN 0.629 nan 8.230 nan 0.000 0.406 37 E N 3.155 123.389 120.200 0.056 0.000 2.109 37 E HA 0.300 4.650 4.350 0.000 0.000 0.278 37 E C -0.608 176.008 176.600 0.026 0.000 0.954 37 E CA -0.557 55.862 56.400 0.032 0.000 0.779 37 E CB 2.519 32.234 29.700 0.024 0.000 1.093 37 E HN 0.182 nan 8.360 nan 0.000 0.401 38 V N 4.007 123.930 119.914 0.014 0.000 2.614 38 V HA -0.008 4.112 4.120 0.000 0.000 0.291 38 V C 0.509 176.601 176.094 -0.004 0.000 1.049 38 V CA -0.247 62.053 62.300 0.000 0.000 1.038 38 V CB 0.878 32.699 31.823 -0.004 0.000 0.980 38 V HN 0.478 nan 8.190 nan 0.000 0.481 39 Q N 2.441 122.234 119.800 -0.011 0.000 2.245 39 Q HA 0.567 4.907 4.340 0.000 0.000 0.256 39 Q C 0.758 176.750 176.000 -0.014 0.000 0.942 39 Q CA 0.234 56.030 55.803 -0.010 0.000 0.896 39 Q CB 1.595 30.326 28.738 -0.012 0.000 1.272 39 Q HN 1.145 nan 8.270 nan 0.000 0.442 40 G N 2.053 110.847 108.800 -0.010 0.000 2.356 40 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 40 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 40 G C -0.256 174.639 174.900 -0.009 0.000 1.105 40 G CA -0.291 44.803 45.100 -0.011 0.000 0.861 40 G HN 0.430 nan 8.290 nan 0.000 0.493 41 R N -1.193 119.303 120.500 -0.007 0.000 2.710 41 R HA 0.430 4.770 4.340 0.000 0.000 0.270 41 R C 0.441 176.739 176.300 -0.004 0.000 1.021 41 R CA -0.960 55.136 56.100 -0.006 0.000 0.889 41 R CB 1.076 31.373 30.300 -0.006 0.000 1.243 41 R HN 0.060 nan 8.270 nan 0.000 0.464 42 E N 0.615 120.812 120.200 -0.004 0.000 2.042 42 E HA -0.030 4.320 4.350 0.000 0.000 0.189 42 E C 0.293 176.891 176.600 -0.003 0.000 0.974 42 E CA 1.362 57.760 56.400 -0.003 0.000 0.806 42 E CB 0.030 29.729 29.700 -0.002 0.000 0.769 42 E HN 0.663 nan 8.360 nan 0.000 0.451 43 T N 0.524 115.076 114.554 -0.003 0.000 2.794 43 T HA 0.272 4.622 4.350 0.000 0.000 0.296 43 T C 0.374 175.071 174.700 -0.005 0.000 0.949 43 T CA -0.578 61.520 62.100 -0.004 0.000 1.101 43 T CB 1.404 70.271 68.868 -0.002 0.000 0.905 43 T HN -0.062 nan 8.240 nan 0.000 0.516 44 R N 2.240 122.736 120.500 -0.007 0.000 2.446 44 R HA 0.195 4.535 4.340 0.000 0.000 0.314 44 R C -0.668 175.629 176.300 -0.005 0.000 1.003 44 R CA -0.525 55.570 56.100 -0.007 0.000 1.018 44 R CB -0.132 30.160 30.300 -0.013 0.000 0.945 44 R HN 0.600 nan 8.270 nan 0.000 0.419 45 L N 6.372 127.594 121.223 -0.002 0.000 2.262 45 L HA 0.322 4.662 4.340 0.000 0.000 0.288 45 L C -1.108 175.765 176.870 0.005 0.000 1.035 45 L CA -0.369 54.471 54.840 0.001 0.000 0.820 45 L CB 1.672 43.731 42.059 0.000 0.000 1.204 45 L HN 0.327 nan 8.230 nan 0.000 0.424 46 V N 6.393 126.312 119.914 0.007 0.000 2.472 46 V HA 0.469 4.589 4.120 0.000 0.000 0.290 46 V C 0.049 176.155 176.094 0.020 0.000 1.037 46 V CA -0.610 61.698 62.300 0.014 0.000 0.908 46 V CB 1.667 33.496 31.823 0.010 0.000 0.985 46 V HN 0.579 nan 8.190 nan 0.000 0.454 47 L N 3.897 125.137 121.223 0.029 0.000 2.341 47 L HA 0.601 4.941 4.340 0.000 0.000 0.278 47 L C -0.095 176.795 176.870 0.033 0.000 1.005 47 L CA -0.379 54.480 54.840 0.031 0.000 0.818 47 L CB 2.003 44.085 42.059 0.040 0.000 1.259 47 L HN 0.659 nan 8.230 nan 0.000 0.418 48 E N 2.494 122.710 120.200 0.027 0.000 2.133 48 E HA 0.352 4.702 4.350 0.000 0.000 0.274 48 E C -1.073 175.531 176.600 0.008 0.000 0.930 48 E CA -0.758 55.653 56.400 0.018 0.000 0.770 48 E CB 1.807 31.523 29.700 0.028 0.000 1.104 48 E HN 0.322 nan 8.360 nan 0.000 0.403 49 V N 3.563 123.476 119.914 -0.000 0.000 2.585 49 V HA 0.225 4.345 4.120 0.000 0.000 0.296 49 V C 0.804 176.898 176.094 -0.001 0.000 1.035 49 V CA 0.860 63.163 62.300 0.006 0.000 1.084 49 V CB 0.997 32.821 31.823 0.002 0.000 0.953 49 V HN 0.843 nan 8.190 nan 0.000 0.483 50 A N 4.355 127.186 122.820 0.017 0.000 2.674 50 A HA 0.501 4.821 4.320 0.000 0.000 0.274 50 A C 0.066 177.671 177.584 0.034 0.000 1.065 50 A CA -0.052 51.990 52.037 0.008 0.000 0.978 50 A CB 0.358 19.355 19.000 -0.004 0.000 1.242 50 A HN 0.789 nan 8.150 nan 0.000 0.583 51 Q N -0.319 119.531 119.800 0.083 0.000 2.736 51 Q HA 0.201 4.541 4.340 0.000 0.000 0.273 51 Q C -2.081 174.032 176.000 0.188 0.000 0.948 51 Q CA -0.534 55.334 55.803 0.107 0.000 0.854 51 Q CB 0.962 29.731 28.738 0.052 0.000 1.569 51 Q HN 0.592 nan 8.270 nan 0.000 0.405 52 H N 4.886 123.950 119.070 -0.011 0.000 2.725 52 H HA 0.272 4.828 4.556 0.000 0.000 0.283 52 H C 0.808 176.137 175.328 0.002 0.000 1.110 52 H CA -0.165 55.880 56.048 -0.005 0.000 1.289 52 H CB 0.969 30.722 29.762 -0.014 0.000 1.400 52 H HN 0.570 nan 8.280 nan 0.000 0.493 53 L N 2.376 123.633 121.223 0.057 0.000 2.042 53 L HA -0.053 4.287 4.340 0.000 0.000 0.210 53 L C 1.297 178.191 176.870 0.041 0.000 1.076 53 L CA 1.315 56.177 54.840 0.037 0.000 0.749 53 L CB -0.160 41.908 42.059 0.014 0.000 0.893 53 L HN 0.791 nan 8.230 nan 0.000 0.432 54 G N -1.242 107.582 108.800 0.039 0.000 2.381 54 G HA2 -0.067 3.893 3.960 0.000 0.000 0.672 54 G HA3 -0.067 3.893 3.960 0.000 0.000 0.672 54 G C -0.296 174.619 174.900 0.024 0.000 1.324 54 G CA -0.442 44.683 45.100 0.041 0.000 0.975 54 G HN 0.224 nan 8.290 nan 0.000 0.593 55 E N -0.886 119.330 120.200 0.026 0.000 2.389 55 E HA -0.196 4.154 4.350 0.000 0.000 0.243 55 E C 0.791 177.404 176.600 0.021 0.000 1.154 55 E CA 0.922 57.334 56.400 0.020 0.000 0.723 55 E CB -1.615 28.093 29.700 0.013 0.000 1.261 55 E HN 1.986 nan 8.360 nan 0.000 0.390 56 S N -1.617 114.099 115.700 0.026 0.000 3.682 56 S HA -0.193 4.277 4.470 0.000 0.000 0.354 56 S C -0.033 174.587 174.600 0.034 0.000 1.034 56 S CA 1.413 59.633 58.200 0.034 0.000 1.084 56 S CB -0.959 62.271 63.200 0.050 0.000 0.903 56 S HN 0.472 nan 8.310 nan 0.000 0.470 57 T N 0.838 115.390 114.554 -0.003 0.000 2.900 57 T HA 0.717 5.067 4.350 0.000 0.000 0.295 57 T C -0.000 174.653 174.700 -0.077 0.000 1.044 57 T CA -0.393 61.704 62.100 -0.004 0.000 0.995 57 T CB 2.130 70.997 68.868 -0.001 0.000 1.072 57 T HN 0.728 nan 8.240 nan 0.000 0.473 58 V N 0.287 120.167 119.914 -0.056 0.000 2.876 58 V HA 0.787 4.907 4.120 0.000 0.000 0.312 58 V C -0.603 175.481 176.094 -0.017 0.000 1.085 58 V CA -1.379 60.851 62.300 -0.117 0.000 0.945 58 V CB 1.974 33.669 31.823 -0.214 0.000 1.017 58 V HN 0.908 nan 8.190 nan 0.000 0.428 59 R N 2.129 122.626 120.500 -0.005 0.000 2.407 59 R HA 0.795 5.136 4.340 0.000 0.000 0.303 59 R C -0.169 176.140 176.300 0.016 0.000 0.981 59 R CA 0.367 56.473 56.100 0.010 0.000 0.905 59 R CB 1.655 31.962 30.300 0.012 0.000 1.099 59 R HN 1.161 nan 8.270 nan 0.000 0.459 60 T N 1.681 116.246 114.554 0.018 0.000 2.916 60 T HA 0.544 4.894 4.350 0.000 0.000 0.292 60 T C 0.098 174.806 174.700 0.013 0.000 1.064 60 T CA -1.030 61.081 62.100 0.020 0.000 1.011 60 T CB 1.218 70.106 68.868 0.033 0.000 1.152 60 T HN 0.585 nan 8.240 nan 0.000 0.510 61 I N -0.152 120.425 120.570 0.012 0.000 2.382 61 I HA 0.773 4.943 4.170 0.000 0.000 0.286 61 I C 0.304 176.429 176.117 0.012 0.000 1.002 61 I CA -1.459 59.846 61.300 0.008 0.000 1.135 61 I CB 1.124 39.128 38.000 0.006 0.000 1.288 61 I HN 0.889 nan 8.210 nan 0.000 0.448 62 A N 6.813 129.638 122.820 0.009 0.000 2.445 62 A HA 0.385 4.705 4.320 0.000 0.000 0.242 62 A C 0.871 178.461 177.584 0.010 0.000 1.075 62 A CA -0.193 51.849 52.037 0.009 0.000 0.777 62 A CB 0.449 19.452 19.000 0.005 0.000 1.013 62 A HN 0.869 nan 8.150 nan 0.000 0.493 63 M N 0.474 120.081 119.600 0.012 0.000 2.428 63 M HA 0.200 4.680 4.480 0.000 0.000 0.239 63 M C -0.037 176.268 176.300 0.009 0.000 1.121 63 M CA 0.621 55.928 55.300 0.013 0.000 1.019 63 M CB -1.105 31.504 32.600 0.015 0.000 1.485 63 M HN 0.897 nan 8.290 nan 0.000 0.484 64 D N -1.543 118.861 120.400 0.006 0.000 2.713 64 D HA 0.457 5.097 4.640 0.000 0.000 0.306 64 D C -0.365 175.936 176.300 0.003 0.000 1.299 64 D CA -0.267 53.736 54.000 0.005 0.000 0.823 64 D CB 0.856 41.659 40.800 0.004 0.000 1.353 64 D HN 0.097 nan 8.370 nan 0.000 0.447 65 G N -0.621 108.180 108.800 0.002 0.000 2.187 65 G HA2 0.270 4.230 3.960 0.000 0.000 0.239 65 G HA3 0.270 4.230 3.960 0.000 0.000 0.239 65 G C 0.838 175.737 174.900 -0.001 0.000 1.200 65 G CA 0.725 45.826 45.100 0.000 0.000 0.888 65 G HN 0.472 nan 8.290 nan 0.000 0.482 66 T N -0.839 113.714 114.554 -0.002 0.000 3.105 66 T HA 0.179 4.529 4.350 0.000 0.000 0.253 66 T C 0.467 175.164 174.700 -0.005 0.000 1.047 66 T CA -0.059 62.039 62.100 -0.004 0.000 0.944 66 T CB 0.031 68.896 68.868 -0.005 0.000 1.016 66 T HN 0.623 nan 8.240 nan 0.000 0.544 67 E N 1.735 121.932 120.200 -0.004 0.000 2.480 67 E HA 0.432 4.782 4.350 0.000 0.000 0.258 67 E C 1.342 177.939 176.600 -0.006 0.000 0.984 67 E CA 0.370 56.768 56.400 -0.005 0.000 0.930 67 E CB -0.459 29.239 29.700 -0.003 0.000 0.936 67 E HN 0.291 nan 8.360 nan 0.000 0.466 68 G N 2.307 111.103 108.800 -0.007 0.000 2.234 68 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 68 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 68 G C 0.150 175.044 174.900 -0.010 0.000 0.997 68 G CA -0.112 44.983 45.100 -0.008 0.000 0.623 68 G HN 0.478 nan 8.290 nan 0.000 0.514 69 L N 1.080 122.296 121.223 -0.011 0.000 2.514 69 L HA 0.421 4.761 4.340 0.000 0.000 0.280 69 L C 0.591 177.450 176.870 -0.017 0.000 1.223 69 L CA 0.080 54.911 54.840 -0.015 0.000 0.864 69 L CB 0.939 42.989 42.059 -0.015 0.000 1.118 69 L HN 0.050 nan 8.230 nan 0.000 0.494 70 V N 3.140 123.041 119.914 -0.021 0.000 2.735 70 V HA 0.384 4.504 4.120 0.000 0.000 0.310 70 V C 0.025 176.102 176.094 -0.029 0.000 1.061 70 V CA -0.974 61.312 62.300 -0.022 0.000 0.913 70 V CB 2.019 33.829 31.823 -0.021 0.000 1.005 70 V HN 0.664 nan 8.190 nan 0.000 0.428 71 R N 2.051 122.534 120.500 -0.029 0.000 2.522 71 R HA 0.434 4.774 4.340 0.000 0.000 0.284 71 R C 1.250 177.526 176.300 -0.041 0.000 1.032 71 R CA 0.989 57.068 56.100 -0.035 0.000 1.049 71 R CB 0.194 30.476 30.300 -0.030 0.000 0.956 71 R HN 1.216 nan 8.270 nan 0.000 0.422 72 G N 1.725 110.493 108.800 -0.054 0.000 2.213 72 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 72 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 72 G C 0.189 175.050 174.900 -0.065 0.000 0.992 72 G CA -0.207 44.857 45.100 -0.059 0.000 0.632 72 G HN 0.584 nan 8.290 nan 0.000 0.511 73 Q N 1.441 121.205 119.800 -0.059 0.000 2.330 73 Q HA 0.383 4.723 4.340 0.000 0.000 0.279 73 Q C 0.436 176.388 176.000 -0.079 0.000 1.024 73 Q CA 0.246 56.015 55.803 -0.056 0.000 0.900 73 Q CB 0.304 29.016 28.738 -0.044 0.000 1.221 73 Q HN 0.456 nan 8.270 nan 0.000 0.396 74 K N 1.781 122.138 120.400 -0.072 0.000 2.326 74 K HA 0.247 4.567 4.320 0.000 0.000 0.275 74 K C -1.048 175.502 176.600 -0.083 0.000 1.018 74 K CA -0.255 55.978 56.287 -0.089 0.000 0.962 74 K CB 0.968 33.431 32.500 -0.060 0.000 0.953 74 K HN 0.317 nan 8.250 nan 0.000 0.475 75 V N 4.574 124.418 119.914 -0.117 0.000 2.524 75 V HA 0.216 4.337 4.120 0.000 0.000 0.297 75 V C -0.472 175.625 176.094 0.005 0.000 1.035 75 V CA -0.807 61.456 62.300 -0.062 0.000 0.867 75 V CB 1.301 33.071 31.823 -0.088 0.000 1.004 75 V HN 0.607 nan 8.190 nan 0.000 0.426 76 L N 3.599 124.856 121.223 0.056 0.000 2.281 76 L HA 0.401 4.741 4.340 0.000 0.000 0.285 76 L C 0.199 177.161 176.870 0.153 0.000 1.074 76 L CA -0.290 54.611 54.840 0.101 0.000 0.817 76 L CB 1.024 43.118 42.059 0.058 0.000 1.168 76 L HN 0.671 nan 8.230 nan 0.000 0.434 77 D N 1.527 122.064 120.400 0.228 0.000 2.358 77 D HA 0.006 4.646 4.640 0.000 0.000 0.258 77 D C 1.234 177.571 176.300 0.063 0.000 1.223 77 D CA -0.126 53.959 54.000 0.141 0.000 0.886 77 D CB 1.228 42.053 40.800 0.042 0.000 1.120 77 D HN 0.525 nan 8.370 nan 0.000 0.482 78 S N 2.880 118.605 115.700 0.041 0.000 2.447 78 S HA 0.030 4.500 4.470 0.000 0.000 0.233 78 S C 2.003 176.612 174.600 0.015 0.000 1.006 78 S CA 0.464 58.680 58.200 0.027 0.000 0.957 78 S CB -0.468 62.744 63.200 0.020 0.000 0.773 78 S HN 1.014 nan 8.310 nan 0.000 0.507 79 G N 0.706 109.503 108.800 -0.004 0.000 2.212 79 G HA2 -0.042 3.918 3.960 0.000 0.000 0.266 79 G HA3 -0.042 3.918 3.960 0.000 0.000 0.266 79 G C 0.146 175.041 174.900 -0.008 0.000 0.978 79 G CA 0.092 45.183 45.100 -0.015 0.000 0.632 79 G HN 1.573 nan 8.290 nan 0.000 0.537 80 A N 0.030 122.852 122.820 0.003 0.000 2.539 80 A HA 0.910 5.230 4.320 0.000 0.000 0.296 80 A C -2.592 175.003 177.584 0.018 0.000 1.073 80 A CA -0.853 51.192 52.037 0.013 0.000 0.700 80 A CB 2.116 21.133 19.000 0.028 0.000 1.296 80 A HN 0.187 nan 8.150 nan 0.000 0.405 81 P HA 0.185 nan 4.420 nan 0.000 0.271 81 P C -0.182 177.162 177.300 0.072 0.000 1.244 81 P CA -0.037 63.100 63.100 0.062 0.000 0.793 81 P CB 0.347 32.115 31.700 0.113 0.000 0.984 82 I N 1.044 121.674 120.570 0.099 0.000 2.943 82 I HA -0.109 4.061 4.170 0.000 0.000 0.296 82 I C 1.435 177.558 176.117 0.011 0.000 1.220 82 I CA 0.938 62.265 61.300 0.046 0.000 1.409 82 I CB -0.413 37.621 38.000 0.058 0.000 1.374 82 I HN 0.139 nan 8.210 nan 0.000 0.545 83 R N 7.574 128.050 120.500 -0.041 0.000 2.540 83 R HA 0.766 5.106 4.340 0.000 0.000 0.287 83 R C -0.457 175.740 176.300 -0.172 0.000 0.980 83 R CA -0.849 55.205 56.100 -0.078 0.000 0.966 83 R CB 2.018 32.274 30.300 -0.074 0.000 1.106 83 R HN 0.604 nan 8.270 nan 0.000 0.480 84 I N -1.603 118.868 120.570 -0.165 0.000 2.828 84 I HA 0.543 4.713 4.170 0.000 0.000 0.302 84 I C -2.708 173.295 176.117 -0.189 0.000 1.101 84 I CA -3.420 57.761 61.300 -0.199 0.000 1.031 84 I CB 2.526 40.459 38.000 -0.112 0.000 1.231 84 I HN 0.262 nan 8.210 nan 0.000 0.427 85 P HA 0.144 nan 4.420 nan 0.000 0.271 85 P C -0.547 176.738 177.300 -0.025 0.000 1.233 85 P CA -0.066 63.043 63.100 0.015 0.000 0.764 85 P CB 0.791 32.488 31.700 -0.004 0.000 0.825 86 V N 1.525 121.414 119.914 -0.041 0.000 2.815 86 V HA 1.040 5.160 4.120 0.000 0.000 0.314 86 V C 0.129 175.851 176.094 -0.620 0.000 1.064 86 V CA -0.483 61.615 62.300 -0.336 0.000 0.952 86 V CB 1.529 33.166 31.823 -0.311 0.000 1.020 86 V HN 0.831 nan 8.190 nan 0.000 0.439 87 G N 2.781 110.960 108.800 -1.035 0.000 2.339 87 G HA2 0.230 4.190 3.960 0.000 0.000 0.381 87 G HA3 0.230 4.190 3.960 0.000 0.000 0.381 87 G C -2.880 171.800 174.900 -0.366 0.000 1.400 87 G CA -0.060 44.467 45.100 -0.955 0.000 1.002 87 G HN 0.536 nan 8.290 nan 0.000 0.633 88 P HA 0.002 nan 4.420 nan 0.000 0.221 88 P C 1.387 178.679 177.300 -0.013 0.000 1.145 88 P CA 1.497 64.666 63.100 0.116 0.000 0.795 88 P CB 0.189 31.983 31.700 0.158 0.000 0.775 89 E N -0.695 119.479 120.200 -0.044 0.000 2.463 89 E HA -0.023 4.327 4.350 0.000 0.000 0.191 89 E C 0.656 177.229 176.600 -0.045 0.000 1.083 89 E CA 0.941 57.315 56.400 -0.043 0.000 0.872 89 E CB -0.990 28.688 29.700 -0.037 0.000 0.966 89 E HN 0.318 nan 8.360 nan 0.000 0.491 90 T N -1.880 112.648 114.554 -0.042 0.000 3.022 90 T HA 0.218 4.568 4.350 0.000 0.000 0.250 90 T C 0.983 175.674 174.700 -0.015 0.000 1.060 90 T CA -0.406 61.674 62.100 -0.033 0.000 1.013 90 T CB -0.161 68.683 68.868 -0.039 0.000 0.982 90 T HN 0.026 nan 8.240 nan 0.000 0.508 91 L N 2.217 123.427 121.223 -0.023 0.000 2.462 91 L HA 0.478 4.818 4.340 0.000 0.000 0.272 91 L C 1.569 178.413 176.870 -0.044 0.000 1.166 91 L CA 0.889 55.696 54.840 -0.055 0.000 0.880 91 L CB 0.138 42.086 42.059 -0.185 0.000 1.142 91 L HN 0.556 nan 8.230 nan 0.000 0.473 92 G N 1.962 110.749 108.800 -0.020 0.000 2.157 92 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 92 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 92 G C 0.143 175.052 174.900 0.014 0.000 0.979 92 G CA -0.500 44.607 45.100 0.012 0.000 0.650 92 G HN 0.458 nan 8.290 nan 0.000 0.529 93 R N -0.227 120.244 120.500 -0.049 0.000 2.711 93 R HA 0.686 5.026 4.340 0.000 0.000 0.284 93 R C 0.036 176.213 176.300 -0.205 0.000 0.968 93 R CA -1.132 54.900 56.100 -0.112 0.000 0.924 93 R CB 1.161 31.410 30.300 -0.085 0.000 1.162 93 R HN 0.251 nan 8.270 nan 0.000 0.465 94 I N 2.973 123.345 120.570 -0.330 0.000 2.307 94 I HA 0.323 4.493 4.170 0.000 0.000 0.289 94 I C 0.518 176.471 176.117 -0.272 0.000 1.021 94 I CA -0.244 60.792 61.300 -0.440 0.000 1.224 94 I CB 1.093 38.695 38.000 -0.663 0.000 1.376 94 I HN 0.276 nan 8.210 nan 0.000 0.470 95 M N 6.421 125.901 119.600 -0.202 0.000 2.478 95 M HA 0.324 4.804 4.480 0.000 0.000 0.327 95 M C -0.149 176.106 176.300 -0.076 0.000 1.187 95 M CA -0.394 54.835 55.300 -0.118 0.000 1.022 95 M CB 1.544 34.093 32.600 -0.085 0.000 1.629 95 M HN 0.579 nan 8.290 nan 0.000 0.461 96 N N 1.304 119.971 118.700 -0.054 0.000 2.413 96 N HA 0.182 4.922 4.740 0.000 0.000 0.266 96 N C 0.590 176.091 175.510 -0.016 0.000 1.238 96 N CA -0.261 52.778 53.050 -0.019 0.000 0.972 96 N CB 1.355 39.826 38.487 -0.026 0.000 1.210 96 N HN 0.556 nan 8.380 nan 0.000 0.547 97 V N 1.438 121.353 119.914 0.001 0.000 2.287 97 V HA -0.219 3.901 4.120 0.000 0.000 0.248 97 V C 1.879 177.958 176.094 -0.026 0.000 1.053 97 V CA 1.859 64.157 62.300 -0.002 0.000 1.027 97 V CB -0.799 31.030 31.823 0.010 0.000 0.646 97 V HN 0.777 nan 8.190 nan 0.000 0.447 98 I N -1.228 119.323 120.570 -0.032 0.000 3.752 98 I HA 0.534 4.705 4.170 0.000 0.000 0.313 98 I C 1.410 177.472 176.117 -0.091 0.000 1.304 98 I CA 0.666 61.934 61.300 -0.053 0.000 1.171 98 I CB -0.645 37.330 38.000 -0.042 0.000 1.038 98 I HN 0.370 nan 8.210 nan 0.000 0.427 99 G N 1.141 109.888 108.800 -0.088 0.000 2.234 99 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 99 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 99 G C 0.087 174.923 174.900 -0.106 0.000 0.987 99 G CA 0.193 45.223 45.100 -0.116 0.000 0.625 99 G HN 0.655 nan 8.290 nan 0.000 0.532 100 E N 1.780 121.928 120.200 -0.086 0.000 2.414 100 E HA 0.298 4.648 4.350 0.000 0.000 0.263 100 E C -2.354 174.206 176.600 -0.066 0.000 1.000 100 E CA -1.322 55.035 56.400 -0.071 0.000 0.914 100 E CB 0.571 30.239 29.700 -0.052 0.000 0.948 100 E HN 0.203 nan 8.360 nan 0.000 0.444 101 P HA 0.004 nan 4.420 nan 0.000 0.276 101 P C 0.076 177.334 177.300 -0.069 0.000 1.235 101 P CA 0.292 63.347 63.100 -0.074 0.000 0.772 101 P CB 0.328 31.992 31.700 -0.061 0.000 0.871 102 I N 0.010 120.525 120.570 -0.092 0.000 4.154 102 I HA 0.189 4.359 4.170 0.000 0.000 0.334 102 I C 0.524 176.581 176.117 -0.100 0.000 1.371 102 I CA -0.023 61.234 61.300 -0.073 0.000 1.110 102 I CB 0.082 38.053 38.000 -0.048 0.000 1.085 102 I HN 0.087 nan 8.210 nan 0.000 0.398 103 D N 1.328 121.635 120.400 -0.155 0.000 2.336 103 D HA -0.092 4.548 4.640 0.000 0.000 0.229 103 D C 0.627 176.882 176.300 -0.075 0.000 1.061 103 D CA 0.182 54.066 54.000 -0.194 0.000 0.875 103 D CB -0.274 40.320 40.800 -0.343 0.000 0.904 103 D HN 0.562 nan 8.370 nan 0.000 0.525 104 E N -0.779 119.393 120.200 -0.048 0.000 3.547 104 E HA -0.268 4.082 4.350 0.000 0.000 0.300 104 E C 0.041 176.636 176.600 -0.008 0.000 0.857 104 E CA 0.528 56.919 56.400 -0.015 0.000 1.039 104 E CB -1.223 28.482 29.700 0.007 0.000 1.524 104 E HN 0.413 nan 8.360 nan 0.000 0.457 105 R N 0.797 121.286 120.500 -0.019 0.000 4.031 105 R HA 0.302 4.642 4.340 0.000 0.000 0.269 105 R C 0.826 177.119 176.300 -0.012 0.000 1.668 105 R CA 0.368 56.465 56.100 -0.006 0.000 1.432 105 R CB 0.451 30.752 30.300 0.001 0.000 1.374 105 R HN 0.295 nan 8.270 nan 0.000 0.681 106 G N 2.401 111.194 108.800 -0.011 0.000 2.804 106 G HA2 -0.250 3.710 3.960 0.000 0.000 0.230 106 G HA3 -0.250 3.710 3.960 0.000 0.000 0.230 106 G C -2.432 172.459 174.900 -0.016 0.000 1.386 106 G CA -1.050 44.045 45.100 -0.010 0.000 0.875 106 G HN 0.252 nan 8.290 nan 0.000 0.557 107 P HA 0.435 nan 4.420 nan 0.000 0.278 107 P C 0.112 177.410 177.300 -0.003 0.000 1.238 107 P CA -0.383 62.713 63.100 -0.007 0.000 0.794 107 P CB 0.712 32.416 31.700 0.006 0.000 0.955 108 I N 2.916 123.484 120.570 -0.003 0.000 2.406 108 I HA 0.072 4.242 4.170 0.000 0.000 0.293 108 I C 1.102 177.240 176.117 0.035 0.000 1.101 108 I CA -0.075 61.226 61.300 0.002 0.000 1.334 108 I CB -0.095 37.898 38.000 -0.011 0.000 1.421 108 I HN 0.112 nan 8.210 nan 0.000 0.513 109 K N 6.274 126.685 120.400 0.017 0.000 2.083 109 K HA 0.131 4.451 4.320 0.000 0.000 0.246 109 K C 0.122 176.725 176.600 0.004 0.000 1.160 109 K CA -0.147 56.151 56.287 0.017 0.000 1.060 109 K CB -0.307 32.194 32.500 0.001 0.000 1.417 109 K HN 0.611 nan 8.250 nan 0.000 0.329 110 T N -1.459 113.117 114.554 0.035 0.000 2.945 110 T HA 0.338 4.688 4.350 0.000 0.000 0.286 110 T C 0.730 175.337 174.700 -0.156 0.000 1.025 110 T CA -1.020 61.068 62.100 -0.021 0.000 1.039 110 T CB 2.146 71.069 68.868 0.091 0.000 1.068 110 T HN 0.263 nan 8.240 nan 0.000 0.497 111 K N -0.269 119.997 120.400 -0.222 0.000 2.399 111 K HA 0.156 4.476 4.320 0.000 0.000 0.196 111 K C -0.038 176.315 176.600 -0.411 0.000 1.103 111 K CA 0.074 56.183 56.287 -0.297 0.000 0.986 111 K CB 0.545 32.951 32.500 -0.157 0.000 0.952 111 K HN 0.493 nan 8.250 nan 0.000 0.541 112 Q N 0.195 119.807 119.800 -0.314 0.000 2.312 112 Q HA 0.422 4.762 4.340 0.000 0.000 0.263 112 Q C -1.098 174.857 176.000 -0.074 0.000 0.995 112 Q CA -0.294 55.383 55.803 -0.210 0.000 0.853 112 Q CB 1.247 29.945 28.738 -0.067 0.000 1.300 112 Q HN -0.125 nan 8.270 nan 0.000 0.448 113 F N 0.512 120.433 119.950 -0.049 0.000 2.551 113 F HA 0.864 5.391 4.527 0.000 0.000 0.316 113 F C -0.243 175.541 175.800 -0.026 0.000 1.089 113 F CA -1.561 56.409 58.000 -0.050 0.000 0.915 113 F CB 1.795 40.776 39.000 -0.032 0.000 1.186 113 F HN 0.610 nan 8.300 nan 0.000 0.456 114 A N 1.073 123.990 122.820 0.162 0.000 2.498 114 A HA 0.916 5.236 4.320 0.000 0.000 0.298 114 A C -1.268 176.343 177.584 0.045 0.000 1.075 114 A CA -0.628 51.462 52.037 0.090 0.000 0.714 114 A CB 1.376 20.418 19.000 0.069 0.000 1.299 114 A HN 0.970 nan 8.150 nan 0.000 0.407 115 A N 0.565 123.412 122.820 0.045 0.000 2.304 115 A HA 0.566 4.886 4.320 0.000 0.000 0.301 115 A C 0.998 178.584 177.584 0.003 0.000 1.132 115 A CA -0.065 51.994 52.037 0.036 0.000 0.819 115 A CB -0.088 18.954 19.000 0.070 0.000 1.094 115 A HN 1.524 nan 8.150 nan 0.000 0.492 116 I N -1.365 119.178 120.570 -0.044 0.000 2.928 116 I HA 0.056 4.226 4.170 0.000 0.000 0.266 116 I C 0.038 176.003 176.117 -0.255 0.000 1.234 116 I CA 0.480 61.685 61.300 -0.158 0.000 1.483 116 I CB -0.347 37.516 38.000 -0.228 0.000 1.097 116 I HN 0.450 nan 8.210 nan 0.000 0.455 117 H N 2.842 121.918 119.070 0.010 0.000 2.556 117 H HA 0.770 5.326 4.556 0.000 0.000 0.310 117 H C -0.553 174.782 175.328 0.012 0.000 1.057 117 H CA -0.249 55.806 56.048 0.012 0.000 1.264 117 H CB 1.473 31.241 29.762 0.011 0.000 1.404 117 H HN 0.406 nan 8.280 nan 0.000 0.462 118 A N 3.572 126.448 122.820 0.093 0.000 2.574 118 A HA 0.328 4.648 4.320 0.000 0.000 0.297 118 A C -0.411 177.203 177.584 0.051 0.000 1.062 118 A CA -0.978 51.096 52.037 0.062 0.000 0.686 118 A CB 1.663 20.685 19.000 0.037 0.000 1.285 118 A HN 0.530 nan 8.150 nan 0.000 0.403 119 E N 0.945 121.171 120.200 0.043 0.000 2.398 119 E HA 0.414 4.764 4.350 0.000 0.000 0.263 119 E C 0.664 177.281 176.600 0.030 0.000 1.046 119 E CA 0.294 56.716 56.400 0.037 0.000 0.908 119 E CB 1.062 30.782 29.700 0.033 0.000 0.963 119 E HN 0.814 nan 8.360 nan 0.000 0.431 120 A N 3.970 126.808 122.820 0.030 0.000 2.346 120 A HA 0.335 4.655 4.320 0.000 0.000 0.252 120 A C -2.002 175.597 177.584 0.025 0.000 1.089 120 A CA -1.070 50.981 52.037 0.023 0.000 0.797 120 A CB -0.555 18.462 19.000 0.028 0.000 1.047 120 A HN 0.348 nan 8.150 nan 0.000 0.494 121 P HA 0.068 nan 4.420 nan 0.000 0.264 121 P C -0.194 177.124 177.300 0.031 0.000 1.183 121 P CA 0.224 63.332 63.100 0.013 0.000 0.763 121 P CB 0.370 32.066 31.700 -0.006 0.000 0.807 122 E N 1.671 121.895 120.200 0.041 0.000 2.409 122 E HA -0.029 4.321 4.350 0.000 0.000 0.257 122 E C 0.836 177.497 176.600 0.102 0.000 1.150 122 E CA -0.082 56.366 56.400 0.080 0.000 0.942 122 E CB 0.105 29.849 29.700 0.073 0.000 0.979 122 E HN 0.422 nan 8.360 nan 0.000 0.447 123 F N 1.844 121.796 119.950 0.002 0.000 2.161 123 F HA -0.239 4.288 4.527 0.000 0.000 0.300 123 F C 1.934 177.734 175.800 -0.000 0.000 1.089 123 F CA 1.729 59.730 58.000 0.001 0.000 1.282 123 F CB -0.010 38.991 39.000 0.001 0.000 1.010 123 F HN 0.300 nan 8.300 nan 0.000 0.485 124 V N -2.537 117.494 119.914 0.194 0.000 2.970 124 V HA -0.139 3.981 4.120 0.000 0.000 0.260 124 V C 1.526 177.620 176.094 -0.001 0.000 1.100 124 V CA 1.851 64.212 62.300 0.100 0.000 1.122 124 V CB -0.844 31.043 31.823 0.106 0.000 0.721 124 V HN 0.421 nan 8.190 nan 0.000 0.483 125 E N -0.168 120.021 120.200 -0.017 0.000 2.400 125 E HA 0.176 4.526 4.350 0.000 0.000 0.195 125 E C 0.540 177.093 176.600 -0.078 0.000 1.012 125 E CA -0.177 56.203 56.400 -0.034 0.000 0.875 125 E CB 0.013 29.704 29.700 -0.015 0.000 0.859 125 E HN 0.445 nan 8.360 nan 0.000 0.498 126 M N 1.401 120.913 119.600 -0.146 0.000 2.246 126 M HA 0.048 4.528 4.480 0.000 0.000 0.350 126 M C 0.398 176.595 176.300 -0.172 0.000 1.406 126 M CA 0.156 55.341 55.300 -0.192 0.000 1.089 126 M CB 0.586 32.980 32.600 -0.343 0.000 1.782 126 M HN -0.162 nan 8.290 nan 0.000 0.457 127 S N 2.255 117.883 115.700 -0.120 0.000 2.528 127 S HA 0.300 4.770 4.470 0.000 0.000 0.277 127 S C 1.055 175.590 174.600 -0.108 0.000 1.297 127 S CA -0.799 57.345 58.200 -0.093 0.000 1.052 127 S CB 0.440 63.602 63.200 -0.064 0.000 0.917 127 S HN 0.565 nan 8.310 nan 0.000 0.492 128 V N 1.810 121.668 119.914 -0.093 0.000 3.649 128 V HA 0.426 4.546 4.120 0.000 0.000 0.275 128 V C 0.277 176.337 176.094 -0.057 0.000 1.281 128 V CA 0.134 62.382 62.300 -0.086 0.000 1.143 128 V CB -0.915 30.864 31.823 -0.073 0.000 0.892 128 V HN 0.759 nan 8.190 nan 0.000 0.441 129 E N 0.896 121.067 120.200 -0.048 0.000 2.195 129 E HA 0.513 4.863 4.350 0.000 0.000 0.271 129 E C -0.924 175.656 176.600 -0.034 0.000 0.923 129 E CA -0.519 55.860 56.400 -0.034 0.000 0.790 129 E CB 1.701 31.386 29.700 -0.025 0.000 1.155 129 E HN 0.465 nan 8.360 nan 0.000 0.402 130 Q N 2.265 122.048 119.800 -0.029 0.000 2.340 130 Q HA 0.234 4.574 4.340 0.000 0.000 0.259 130 Q C -0.645 175.345 176.000 -0.017 0.000 0.964 130 Q CA -0.138 55.650 55.803 -0.026 0.000 0.900 130 Q CB 1.506 30.228 28.738 -0.027 0.000 1.228 130 Q HN 0.425 nan 8.270 nan 0.000 0.449 131 E N 1.948 122.141 120.200 -0.012 0.000 2.249 131 E HA 0.517 4.867 4.350 0.000 0.000 0.263 131 E C -0.862 175.743 176.600 0.008 0.000 0.950 131 E CA -0.882 55.519 56.400 0.001 0.000 0.827 131 E CB 2.338 32.040 29.700 0.003 0.000 1.220 131 E HN 0.471 nan 8.360 nan 0.000 0.411 132 I N 2.219 122.805 120.570 0.026 0.000 2.378 132 I HA 0.223 4.393 4.170 0.000 0.000 0.291 132 I C -1.234 174.912 176.117 0.047 0.000 0.992 132 I CA -1.004 60.322 61.300 0.043 0.000 1.154 132 I CB 0.830 38.864 38.000 0.057 0.000 1.315 132 I HN 0.375 nan 8.210 nan 0.000 0.448 133 L N 9.137 130.381 121.223 0.034 0.000 2.342 133 L HA 0.261 4.601 4.340 0.000 0.000 0.285 133 L C -0.554 176.334 176.870 0.029 0.000 1.095 133 L CA -0.014 54.806 54.840 -0.034 0.000 0.843 133 L CB 0.841 42.863 42.059 -0.062 0.000 1.201 133 L HN 0.416 nan 8.230 nan 0.000 0.445 134 V N 5.172 125.161 119.914 0.126 0.000 2.390 134 V HA 0.032 4.152 4.120 0.000 0.000 0.260 134 V C 1.562 177.762 176.094 0.176 0.000 1.043 134 V CA 0.677 63.070 62.300 0.155 0.000 1.047 134 V CB -0.062 31.866 31.823 0.176 0.000 1.066 134 V HN 0.964 nan 8.190 nan 0.000 0.481 135 T N 0.321 114.885 114.554 0.017 0.000 3.088 135 T HA 0.154 4.504 4.350 0.000 0.000 0.259 135 T C 1.552 176.240 174.700 -0.020 0.000 1.122 135 T CA 0.596 62.678 62.100 -0.029 0.000 1.095 135 T CB 0.120 68.862 68.868 -0.209 0.000 0.930 135 T HN 1.380 nan 8.240 nan 0.000 0.508 136 G N 1.473 110.270 108.800 -0.005 0.000 2.143 136 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 136 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 136 G C -0.047 174.846 174.900 -0.011 0.000 0.991 136 G CA 0.124 45.221 45.100 -0.005 0.000 0.689 136 G HN 0.671 nan 8.290 nan 0.000 0.522 137 I N 0.157 120.709 120.570 -0.029 0.000 2.382 137 I HA 0.267 4.437 4.170 0.000 0.000 0.286 137 I C 1.490 177.603 176.117 -0.007 0.000 1.002 137 I CA -0.977 60.334 61.300 0.017 0.000 1.135 137 I CB 1.452 39.464 38.000 0.021 0.000 1.288 137 I HN -0.031 nan 8.210 nan 0.000 0.448 138 K N 3.585 123.989 120.400 0.006 0.000 2.015 138 K HA -0.215 4.105 4.320 0.000 0.000 0.216 138 K C 1.932 178.483 176.600 -0.082 0.000 1.052 138 K CA 2.131 58.407 56.287 -0.019 0.000 0.937 138 K CB -0.296 32.219 32.500 0.024 0.000 0.719 138 K HN 0.706 nan 8.250 nan 0.000 0.446 139 V N -0.818 119.069 119.914 -0.046 0.000 2.317 139 V HA -0.247 3.873 4.120 0.000 0.000 0.251 139 V C 2.125 178.182 176.094 -0.061 0.000 1.065 139 V CA 1.814 64.077 62.300 -0.062 0.000 1.049 139 V CB -0.985 30.839 31.823 0.002 0.000 0.651 139 V HN 0.071 nan 8.190 nan 0.000 0.450 140 V N 0.942 120.821 119.914 -0.058 0.000 2.261 140 V HA -0.148 3.972 4.120 0.000 0.000 0.235 140 V C 2.575 178.630 176.094 -0.064 0.000 1.044 140 V CA 2.234 64.476 62.300 -0.097 0.000 1.007 140 V CB -0.915 30.739 31.823 -0.281 0.000 0.647 140 V HN 0.479 nan 8.190 nan 0.000 0.462 141 D N 0.038 120.395 120.400 -0.071 0.000 2.191 141 D HA -0.215 4.425 4.640 0.000 0.000 0.195 141 D C 1.901 178.256 176.300 0.092 0.000 1.003 141 D CA 1.670 55.680 54.000 0.018 0.000 0.867 141 D CB -0.154 40.649 40.800 0.005 0.000 0.926 141 D HN 0.323 nan 8.370 nan 0.000 0.450 142 L N 0.134 121.335 121.223 -0.037 0.000 2.022 142 L HA -0.044 4.296 4.340 0.000 0.000 0.204 142 L C 2.241 179.141 176.870 0.049 0.000 1.076 142 L CA 1.328 56.108 54.840 -0.099 0.000 0.749 142 L CB -0.441 41.398 42.059 -0.366 0.000 0.903 142 L HN -0.051 nan 8.230 nan 0.000 0.439 143 L N -0.547 120.650 121.223 -0.043 0.000 2.130 143 L HA 0.205 4.545 4.340 0.000 0.000 0.200 143 L C 1.062 177.951 176.870 0.031 0.000 1.075 143 L CA 0.644 55.470 54.840 -0.024 0.000 0.768 143 L CB -0.501 41.519 42.059 -0.065 0.000 0.933 143 L HN 0.271 nan 8.230 nan 0.000 0.451 144 A N 0.299 123.148 122.820 0.049 0.000 2.802 144 A HA 0.529 4.849 4.320 0.000 0.000 0.344 144 A C -2.523 175.142 177.584 0.136 0.000 1.215 144 A CA -1.275 50.822 52.037 0.100 0.000 0.821 144 A CB -0.191 18.889 19.000 0.134 0.000 1.099 144 A HN -0.077 nan 8.150 nan 0.000 0.479 145 P HA 0.083 nan 4.420 nan 0.000 0.267 145 P C -0.725 176.715 177.300 0.232 0.000 1.209 145 P CA 0.351 63.525 63.100 0.124 0.000 0.763 145 P CB 0.170 31.909 31.700 0.066 0.000 0.816 146 Y N 2.073 122.380 120.300 0.013 0.000 2.496 146 Y HA 0.278 4.828 4.550 0.000 0.000 0.334 146 Y C 1.160 177.044 175.900 -0.026 0.000 1.080 146 Y CA -1.300 56.793 58.100 -0.012 0.000 1.355 146 Y CB -0.402 38.041 38.460 -0.030 0.000 1.193 146 Y HN 0.350 nan 8.280 nan 0.000 0.523 147 A N 5.145 128.015 122.820 0.084 0.000 2.454 147 A HA 0.163 4.483 4.320 0.000 0.000 0.260 147 A C 0.510 178.090 177.584 -0.006 0.000 1.106 147 A CA -0.699 51.351 52.037 0.022 0.000 0.780 147 A CB -0.191 18.804 19.000 -0.008 0.000 1.044 147 A HN 0.748 nan 8.150 nan 0.000 0.498 148 K N 2.557 122.951 120.400 -0.010 0.000 2.419 148 K HA 0.308 4.628 4.320 0.000 0.000 0.282 148 K C 0.980 177.551 176.600 -0.048 0.000 1.056 148 K CA 1.142 57.406 56.287 -0.037 0.000 1.035 148 K CB -0.247 32.232 32.500 -0.035 0.000 0.921 148 K HN 1.649 nan 8.250 nan 0.000 0.472 149 G N 2.670 111.432 108.800 -0.065 0.000 2.248 149 G HA2 -0.178 3.782 3.960 0.000 0.000 0.263 149 G HA3 -0.178 3.782 3.960 0.000 0.000 0.263 149 G C 0.064 174.924 174.900 -0.067 0.000 1.082 149 G CA -0.173 44.889 45.100 -0.064 0.000 0.863 149 G HN 0.957 nan 8.290 nan 0.000 0.495 150 G N -1.146 107.602 108.800 -0.086 0.000 2.658 150 G HA2 0.744 4.704 3.960 0.000 0.000 0.292 150 G HA3 0.744 4.704 3.960 0.000 0.000 0.292 150 G C -0.828 173.991 174.900 -0.136 0.000 1.320 150 G CA -0.963 44.084 45.100 -0.087 0.000 0.933 150 G HN 0.320 nan 8.290 nan 0.000 0.476 151 K N -0.365 119.964 120.400 -0.118 0.000 2.159 151 K HA 0.670 4.991 4.320 0.000 0.000 0.266 151 K C -0.844 175.644 176.600 -0.187 0.000 0.975 151 K CA -0.312 55.881 56.287 -0.156 0.000 0.865 151 K CB 1.835 34.278 32.500 -0.095 0.000 1.087 151 K HN 0.222 nan 8.250 nan 0.000 0.446 152 I N 1.032 121.434 120.570 -0.280 0.000 2.509 152 I HA 0.350 4.520 4.170 0.000 0.000 0.293 152 I C 0.296 176.301 176.117 -0.187 0.000 1.020 152 I CA -0.429 60.688 61.300 -0.304 0.000 1.088 152 I CB 2.222 39.792 38.000 -0.716 0.000 1.267 152 I HN 0.642 nan 8.210 nan 0.000 0.430 153 G N 6.058 114.833 108.800 -0.041 0.000 2.475 153 G HA2 0.468 4.428 3.960 0.000 0.000 0.322 153 G HA3 0.468 4.428 3.960 0.000 0.000 0.322 153 G C -0.826 174.107 174.900 0.056 0.000 1.044 153 G CA -0.374 44.704 45.100 -0.037 0.000 1.047 153 G HN 0.462 nan 8.290 nan 0.000 0.436 154 L N 3.676 124.849 121.223 -0.083 0.000 2.295 154 L HA 0.537 4.877 4.340 0.000 0.000 0.288 154 L C -1.018 175.808 176.870 -0.075 0.000 1.079 154 L CA -0.732 54.134 54.840 0.043 0.000 0.830 154 L CB -0.241 41.860 42.059 0.069 0.000 1.200 154 L HN 0.319 nan 8.230 nan 0.000 0.438 155 F N 4.244 124.231 119.950 0.062 0.000 2.385 155 F HA 0.736 5.263 4.527 0.000 0.000 0.360 155 F C 0.921 176.757 175.800 0.060 0.000 1.122 155 F CA -0.285 57.747 58.000 0.054 0.000 1.090 155 F CB 1.550 40.588 39.000 0.063 0.000 1.150 155 F HN 0.573 nan 8.300 nan 0.000 0.472 156 G N 1.380 110.275 108.800 0.157 0.000 2.498 156 G HA2 0.447 4.407 3.960 0.000 0.000 0.301 156 G HA3 0.447 4.407 3.960 0.000 0.000 0.301 156 G C -0.326 174.624 174.900 0.083 0.000 1.577 156 G CA -0.254 44.922 45.100 0.126 0.000 0.868 156 G HN 0.913 nan 8.290 nan 0.000 0.599 157 G N 0.108 108.952 108.800 0.074 0.000 3.224 157 G HA2 0.769 4.729 3.960 0.000 0.000 0.161 157 G HA3 0.769 4.729 3.960 0.000 0.000 0.161 157 G C 0.563 175.498 174.900 0.058 0.000 1.872 157 G CA 0.862 45.995 45.100 0.055 0.000 1.012 157 G HN 1.818 nan 8.290 nan 0.000 0.504 158 A N -3.173 119.677 122.820 0.051 0.000 2.430 158 A HA 0.670 4.990 4.320 0.000 0.000 0.300 158 A C 0.773 178.388 177.584 0.053 0.000 1.124 158 A CA 0.424 52.492 52.037 0.051 0.000 0.766 158 A CB 0.917 19.941 19.000 0.040 0.000 1.328 158 A HN 2.385 nan 8.150 nan 0.000 0.424 159 G N -1.055 107.778 108.800 0.055 0.000 2.221 159 G HA2 -0.019 3.941 3.960 0.000 0.000 0.265 159 G HA3 -0.019 3.941 3.960 0.000 0.000 0.265 159 G C 0.467 175.421 174.900 0.090 0.000 1.041 159 G CA 1.021 46.158 45.100 0.062 0.000 0.807 159 G HN 2.179 nan 8.290 nan 0.000 0.502 160 V N -3.956 116.019 119.914 0.101 0.000 3.252 160 V HA 0.688 4.808 4.120 0.000 0.000 0.320 160 V C 1.617 177.809 176.094 0.164 0.000 1.459 160 V CA 0.707 63.072 62.300 0.108 0.000 1.095 160 V CB 0.099 31.966 31.823 0.073 0.000 0.997 160 V HN 2.123 nan 8.190 nan 0.000 0.469 161 G N 1.822 110.730 108.800 0.180 0.000 2.198 161 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 161 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 161 G C 0.830 175.841 174.900 0.184 0.000 1.042 161 G CA 0.981 46.199 45.100 0.195 0.000 0.791 161 G HN 0.728 nan 8.290 nan 0.000 0.502 162 K N -0.112 120.376 120.400 0.146 0.000 2.025 162 K HA -0.133 4.187 4.320 0.000 0.000 0.207 162 K C 2.873 179.557 176.600 0.139 0.000 1.049 162 K CA 2.277 58.655 56.287 0.152 0.000 0.933 162 K CB -0.468 32.110 32.500 0.129 0.000 0.714 162 K HN 0.573 nan 8.250 nan 0.000 0.438 163 T N -1.035 113.574 114.554 0.092 0.000 2.746 163 T HA -0.108 4.242 4.350 0.000 0.000 0.267 163 T C 2.025 176.754 174.700 0.049 0.000 1.039 163 T CA 1.496 63.620 62.100 0.040 0.000 1.142 163 T CB -0.678 68.192 68.868 0.003 0.000 0.866 163 T HN 0.035 nan 8.240 nan 0.000 0.444 164 V N 1.649 121.623 119.914 0.101 0.000 2.295 164 V HA -0.060 4.060 4.120 0.000 0.000 0.246 164 V C 2.592 178.810 176.094 0.207 0.000 1.049 164 V CA 1.524 63.919 62.300 0.158 0.000 1.024 164 V CB -0.985 30.962 31.823 0.206 0.000 0.648 164 V HN 0.374 nan 8.190 nan 0.000 0.447 165 L N -0.126 121.259 121.223 0.270 0.000 2.079 165 L HA -0.146 4.194 4.340 0.000 0.000 0.210 165 L C 2.145 179.094 176.870 0.131 0.000 1.081 165 L CA 1.812 56.811 54.840 0.266 0.000 0.752 165 L CB -0.508 41.744 42.059 0.322 0.000 0.896 165 L HN 0.215 nan 8.230 nan 0.000 0.433 166 I N -1.202 119.443 120.570 0.125 0.000 2.113 166 I HA -0.360 3.810 4.170 0.000 0.000 0.238 166 I C 2.458 178.517 176.117 -0.096 0.000 1.070 166 I CA 1.846 63.164 61.300 0.030 0.000 1.332 166 I CB -0.291 37.633 38.000 -0.127 0.000 1.044 166 I HN 0.267 nan 8.210 nan 0.000 0.402 167 M N -0.165 119.378 119.600 -0.095 0.000 2.267 167 M HA -0.230 4.250 4.480 0.000 0.000 0.263 167 M C 2.149 178.411 176.300 -0.064 0.000 1.063 167 M CA 1.580 56.829 55.300 -0.085 0.000 1.090 167 M CB -0.427 32.150 32.600 -0.040 0.000 1.392 167 M HN 0.183 nan 8.290 nan 0.000 0.422 168 E N 1.161 121.296 120.200 -0.109 0.000 2.046 168 E HA -0.079 4.271 4.350 0.000 0.000 0.190 168 E C 1.813 178.308 176.600 -0.175 0.000 0.982 168 E CA 1.130 57.371 56.400 -0.265 0.000 0.800 168 E CB -0.307 28.911 29.700 -0.804 0.000 0.756 168 E HN 0.439 nan 8.360 nan 0.000 0.449 169 L N 0.347 121.528 121.223 -0.069 0.000 2.043 169 L HA -0.225 4.115 4.340 0.000 0.000 0.212 169 L C 2.528 179.483 176.870 0.141 0.000 1.075 169 L CA 1.344 56.232 54.840 0.080 0.000 0.752 169 L CB -0.517 41.729 42.059 0.311 0.000 0.891 169 L HN 0.254 nan 8.230 nan 0.000 0.432 170 I N -0.199 120.467 120.570 0.161 0.000 2.113 170 I HA -0.337 3.833 4.170 0.000 0.000 0.238 170 I C 2.370 178.533 176.117 0.078 0.000 1.070 170 I CA 1.837 63.227 61.300 0.151 0.000 1.332 170 I CB -0.482 37.560 38.000 0.069 0.000 1.044 170 I HN 0.352 nan 8.210 nan 0.000 0.402 171 N N 1.328 120.043 118.700 0.025 0.000 2.061 171 N HA -0.236 4.504 4.740 0.000 0.000 0.193 171 N C 1.557 177.073 175.510 0.011 0.000 1.030 171 N CA 2.131 55.186 53.050 0.010 0.000 0.856 171 N CB -0.130 38.346 38.487 -0.017 0.000 1.023 171 N HN 0.217 nan 8.380 nan 0.000 0.424 172 N N -0.212 118.485 118.700 -0.005 0.000 2.058 172 N HA -0.104 4.636 4.740 0.000 0.000 0.191 172 N C 1.793 177.347 175.510 0.073 0.000 1.037 172 N CA 1.254 54.307 53.050 0.004 0.000 0.848 172 N CB -0.825 37.641 38.487 -0.034 0.000 1.021 172 N HN 0.078 nan 8.380 nan 0.000 0.422 173 V N 1.360 121.346 119.914 0.120 0.000 2.287 173 V HA -0.251 3.869 4.120 0.000 0.000 0.248 173 V C 2.321 178.515 176.094 0.167 0.000 1.053 173 V CA 2.014 64.444 62.300 0.216 0.000 1.027 173 V CB -1.058 30.831 31.823 0.110 0.000 0.646 173 V HN 0.372 nan 8.190 nan 0.000 0.447 174 A N -0.216 122.650 122.820 0.076 0.000 1.873 174 A HA -0.244 4.076 4.320 0.000 0.000 0.215 174 A C 2.223 179.803 177.584 -0.007 0.000 1.186 174 A CA 2.184 54.230 52.037 0.014 0.000 0.616 174 A CB -0.486 18.538 19.000 0.039 0.000 0.823 174 A HN 0.475 nan 8.150 nan 0.000 0.442 175 K N -0.238 120.164 120.400 0.004 0.000 2.211 175 K HA 0.085 4.405 4.320 0.000 0.000 0.203 175 K C 1.257 177.819 176.600 -0.063 0.000 1.050 175 K CA 1.419 57.693 56.287 -0.022 0.000 0.945 175 K CB -0.231 32.261 32.500 -0.014 0.000 0.732 175 K HN 0.357 nan 8.250 nan 0.000 0.451 176 A N -1.288 121.479 122.820 -0.088 0.000 2.508 176 A HA 0.211 4.531 4.320 0.000 0.000 0.257 176 A C 0.280 177.518 177.584 -0.576 0.000 1.226 176 A CA -0.279 51.594 52.037 -0.272 0.000 0.947 176 A CB 0.038 18.872 19.000 -0.276 0.000 1.079 176 A HN 0.391 nan 8.150 nan 0.000 0.531 177 H N -1.875 117.165 119.070 -0.051 0.000 3.726 177 H HA 0.147 4.703 4.556 0.000 0.000 0.262 177 H C 1.391 176.657 175.328 -0.105 0.000 1.181 177 H CA 0.299 56.310 56.048 -0.062 0.000 1.143 177 H CB 0.376 30.109 29.762 -0.049 0.000 1.627 177 H HN 0.627 nan 8.280 nan 0.000 0.750 178 G N 1.690 110.457 108.800 -0.055 0.000 2.233 178 G HA2 -0.256 3.704 3.960 0.000 0.000 0.270 178 G HA3 -0.256 3.704 3.960 0.000 0.000 0.270 178 G C 0.640 175.351 174.900 -0.315 0.000 1.011 178 G CA 0.571 45.570 45.100 -0.169 0.000 0.762 178 G HN 0.633 nan 8.290 nan 0.000 0.511 179 G N -0.964 107.699 108.800 -0.229 0.000 2.372 179 G HA2 0.624 4.584 3.960 0.000 0.000 0.323 179 G HA3 0.624 4.584 3.960 0.000 0.000 0.323 179 G C -0.258 174.455 174.900 -0.313 0.000 1.152 179 G CA -0.868 44.053 45.100 -0.299 0.000 0.906 179 G HN 0.177 nan 8.290 nan 0.000 0.460 180 Y N 0.689 120.817 120.300 -0.286 0.000 2.295 180 Y HA 0.552 5.102 4.550 0.000 0.000 0.331 180 Y C 1.115 176.906 175.900 -0.181 0.000 1.311 180 Y CA -0.496 57.407 58.100 -0.328 0.000 1.430 180 Y CB 1.273 39.298 38.460 -0.725 0.000 1.339 180 Y HN 0.411 nan 8.280 nan 0.000 0.552 181 S N -0.252 115.531 115.700 0.138 0.000 2.599 181 S HA 0.807 5.277 4.470 0.000 0.000 0.294 181 S C -1.273 173.476 174.600 0.249 0.000 1.094 181 S CA -0.826 57.507 58.200 0.223 0.000 0.931 181 S CB 2.028 65.428 63.200 0.332 0.000 1.093 181 S HN 0.291 nan 8.310 nan 0.000 0.488 182 V N 1.947 122.055 119.914 0.324 0.000 2.789 182 V HA 0.574 4.694 4.120 0.000 0.000 0.311 182 V C -1.518 174.815 176.094 0.399 0.000 1.073 182 V CA -0.713 61.770 62.300 0.305 0.000 0.921 182 V CB 1.740 33.717 31.823 0.257 0.000 1.009 182 V HN 0.849 nan 8.190 nan 0.000 0.426 183 F N 3.467 123.522 119.950 0.176 0.000 2.445 183 F HA 0.788 5.315 4.527 0.000 0.000 0.348 183 F C 0.170 176.071 175.800 0.167 0.000 1.125 183 F CA -0.551 57.561 58.000 0.187 0.000 0.983 183 F CB 1.176 40.229 39.000 0.088 0.000 1.198 183 F HN 0.580 nan 8.300 nan 0.000 0.436 184 A N 4.633 127.335 122.820 -0.195 0.000 2.273 184 A HA 0.618 4.938 4.320 0.000 0.000 0.320 184 A C 0.169 177.580 177.584 -0.288 0.000 1.358 184 A CA -0.303 51.668 52.037 -0.111 0.000 0.910 184 A CB 0.007 18.950 19.000 -0.095 0.000 1.159 184 A HN 1.010 nan 8.150 nan 0.000 0.526 185 G N 1.952 110.737 108.800 -0.026 0.000 2.457 185 G HA2 0.471 4.431 3.960 0.000 0.000 0.316 185 G HA3 0.471 4.431 3.960 0.000 0.000 0.316 185 G C -0.276 174.621 174.900 -0.005 0.000 1.030 185 G CA -0.175 44.903 45.100 -0.037 0.000 1.073 185 G HN 0.632 nan 8.290 nan 0.000 0.430 186 V N 2.563 122.455 119.914 -0.036 0.000 2.427 186 V HA 0.535 4.655 4.120 0.000 0.000 0.268 186 V C 1.275 177.381 176.094 0.019 0.000 1.046 186 V CA 0.673 62.984 62.300 0.017 0.000 0.970 186 V CB 0.583 32.436 31.823 0.051 0.000 1.001 186 V HN 1.333 nan 8.190 nan 0.000 0.476 187 G N 3.523 112.334 108.800 0.018 0.000 2.324 187 G HA2 -0.176 3.784 3.960 0.000 0.000 0.292 187 G HA3 -0.176 3.784 3.960 0.000 0.000 0.292 187 G C -0.104 174.790 174.900 -0.010 0.000 1.079 187 G CA -0.357 44.750 45.100 0.012 0.000 1.026 187 G HN 0.633 nan 8.290 nan 0.000 0.506 188 E N 0.087 120.255 120.200 -0.052 0.000 2.289 188 E HA 0.239 4.589 4.350 0.000 0.000 0.278 188 E C 1.033 177.574 176.600 -0.098 0.000 1.032 188 E CA -0.417 55.907 56.400 -0.127 0.000 0.854 188 E CB 0.616 30.103 29.700 -0.355 0.000 1.046 188 E HN 0.488 nan 8.360 nan 0.000 0.409 189 R N 2.133 122.588 120.500 -0.075 0.000 2.248 189 R HA 0.097 4.437 4.340 0.000 0.000 0.328 189 R C 1.260 177.529 176.300 -0.052 0.000 1.067 189 R CA -0.078 55.998 56.100 -0.040 0.000 0.924 189 R CB 0.288 30.578 30.300 -0.016 0.000 1.013 189 R HN 0.490 nan 8.270 nan 0.000 0.454 190 T N 2.247 116.785 114.554 -0.026 0.000 2.684 190 T HA -0.315 4.035 4.350 0.000 0.000 0.267 190 T C 1.770 176.482 174.700 0.021 0.000 1.032 190 T CA 1.898 63.999 62.100 0.003 0.000 1.155 190 T CB -0.192 68.691 68.868 0.024 0.000 0.857 190 T HN 0.594 nan 8.240 nan 0.000 0.457 191 R N 1.186 121.695 120.500 0.015 0.000 2.082 191 R HA -0.145 4.195 4.340 0.000 0.000 0.234 191 R C 2.291 178.608 176.300 0.029 0.000 1.136 191 R CA 2.031 58.146 56.100 0.025 0.000 0.935 191 R CB -0.259 30.050 30.300 0.015 0.000 0.842 191 R HN 0.497 nan 8.270 nan 0.000 0.430 192 E N -0.744 119.460 120.200 0.005 0.000 2.204 192 E HA -0.113 4.237 4.350 0.000 0.000 0.195 192 E C 1.863 178.462 176.600 -0.001 0.000 0.990 192 E CA 0.891 57.292 56.400 0.002 0.000 0.821 192 E CB -0.138 29.555 29.700 -0.012 0.000 0.750 192 E HN 0.660 nan 8.360 nan 0.000 0.477 193 G N 1.729 110.501 108.800 -0.046 0.000 2.418 193 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 193 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 193 G C 1.528 176.592 174.900 0.273 0.000 1.158 193 G CA 0.742 45.814 45.100 -0.047 0.000 0.771 193 G HN 0.163 nan 8.290 nan 0.000 0.545 194 N N 1.295 120.131 118.700 0.226 0.000 2.106 194 N HA -0.087 4.653 4.740 0.000 0.000 0.188 194 N C 1.705 177.435 175.510 0.366 0.000 1.029 194 N CA 1.625 54.872 53.050 0.328 0.000 0.848 194 N CB -0.369 38.253 38.487 0.225 0.000 1.007 194 N HN 0.179 nan 8.380 nan 0.000 0.423 195 D N 0.624 121.142 120.400 0.197 0.000 2.092 195 D HA -0.154 4.486 4.640 0.000 0.000 0.193 195 D C 1.960 178.353 176.300 0.155 0.000 0.994 195 D CA 0.795 54.880 54.000 0.141 0.000 0.828 195 D CB -0.536 40.302 40.800 0.065 0.000 0.963 195 D HN 0.197 nan 8.370 nan 0.000 0.450 196 L N -0.130 121.168 121.223 0.125 0.000 2.013 196 L HA -0.235 4.105 4.340 0.000 0.000 0.212 196 L C 2.147 179.089 176.870 0.120 0.000 1.073 196 L CA 1.678 56.558 54.840 0.066 0.000 0.753 196 L CB -0.917 41.147 42.059 0.007 0.000 0.890 196 L HN 0.118 nan 8.230 nan 0.000 0.432 197 Y N 0.166 120.503 120.300 0.063 0.000 2.070 197 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 197 Y C 2.695 178.545 175.900 -0.083 0.000 1.148 197 Y CA 2.414 60.491 58.100 -0.038 0.000 1.125 197 Y CB -0.911 37.514 38.460 -0.057 0.000 0.975 197 Y HN 0.467 nan 8.280 nan 0.000 0.492 198 H N -0.633 118.374 119.070 -0.104 0.000 2.423 198 H HA -0.077 4.479 4.556 0.000 0.000 0.297 198 H C 2.242 177.506 175.328 -0.107 0.000 1.075 198 H CA 1.608 57.538 56.048 -0.197 0.000 1.342 198 H CB -0.140 29.576 29.762 -0.078 0.000 1.395 198 H HN 0.498 nan 8.280 nan 0.000 0.530 199 E N 0.279 120.525 120.200 0.077 0.000 2.150 199 E HA -0.157 4.193 4.350 0.000 0.000 0.193 199 E C 1.792 178.406 176.600 0.024 0.000 0.985 199 E CA 0.835 57.275 56.400 0.066 0.000 0.814 199 E CB 0.059 29.787 29.700 0.047 0.000 0.752 199 E HN 0.453 nan 8.360 nan 0.000 0.466 200 M N 0.088 119.666 119.600 -0.036 0.000 2.200 200 M HA -0.092 4.388 4.480 0.000 0.000 0.265 200 M C 2.198 178.448 176.300 -0.084 0.000 1.066 200 M CA 1.044 56.307 55.300 -0.062 0.000 1.127 200 M CB -0.081 32.474 32.600 -0.075 0.000 1.379 200 M HN 0.183 nan 8.290 nan 0.000 0.420 201 I N 0.144 120.618 120.570 -0.160 0.000 2.286 201 I HA -0.274 3.896 4.170 0.000 0.000 0.248 201 I C 2.084 178.144 176.117 -0.096 0.000 1.115 201 I CA 1.412 62.606 61.300 -0.177 0.000 1.392 201 I CB -0.495 37.323 38.000 -0.304 0.000 1.065 201 I HN 0.357 nan 8.210 nan 0.000 0.418 202 E N 0.751 120.920 120.200 -0.051 0.000 2.077 202 E HA -0.186 4.164 4.350 0.000 0.000 0.193 202 E C 2.216 178.793 176.600 -0.037 0.000 0.989 202 E CA 1.733 58.113 56.400 -0.032 0.000 0.800 202 E CB -0.117 29.615 29.700 0.054 0.000 0.746 202 E HN 0.529 nan 8.360 nan 0.000 0.452 203 S N -0.588 115.121 115.700 0.015 0.000 2.515 203 S HA 0.046 4.516 4.470 0.000 0.000 0.231 203 S C 1.739 176.331 174.600 -0.014 0.000 0.987 203 S CA 0.553 58.768 58.200 0.026 0.000 0.936 203 S CB 0.150 63.385 63.200 0.057 0.000 0.766 203 S HN 0.423 nan 8.310 nan 0.000 0.528 204 G N 0.699 109.478 108.800 -0.036 0.000 2.179 204 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 204 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 204 G C 0.841 175.725 174.900 -0.028 0.000 0.977 204 G CA 0.621 45.698 45.100 -0.038 0.000 0.641 204 G HN 1.423 nan 8.290 nan 0.000 0.533 205 V N -1.943 117.955 119.914 -0.027 0.000 2.970 205 V HA 0.464 4.584 4.120 0.000 0.000 0.260 205 V C 1.150 177.231 176.094 -0.022 0.000 1.100 205 V CA 1.423 63.711 62.300 -0.019 0.000 1.122 205 V CB -0.279 31.526 31.823 -0.030 0.000 0.721 205 V HN 0.513 nan 8.190 nan 0.000 0.483 206 I N 1.086 121.633 120.570 -0.040 0.000 2.582 206 I HA 0.516 4.687 4.170 0.000 0.000 0.292 206 I C -0.829 175.252 176.117 -0.060 0.000 1.066 206 I CA -0.353 60.923 61.300 -0.040 0.000 1.053 206 I CB 2.050 40.028 38.000 -0.036 0.000 1.241 206 I HN 0.113 nan 8.210 nan 0.000 0.421 207 N N 4.952 123.624 118.700 -0.046 0.000 2.229 207 N HA 0.529 5.269 4.740 0.000 0.000 0.298 207 N C -0.206 175.278 175.510 -0.043 0.000 1.114 207 N CA -0.500 52.519 53.050 -0.051 0.000 0.776 207 N CB 2.685 41.151 38.487 -0.035 0.000 1.501 207 N HN 0.560 nan 8.380 nan 0.000 0.474 208 L N 1.575 122.769 121.223 -0.049 0.000 2.425 208 L HA 0.228 4.568 4.340 0.000 0.000 0.215 208 L C 1.897 178.754 176.870 -0.022 0.000 1.065 208 L CA 0.271 55.091 54.840 -0.033 0.000 0.842 208 L CB 0.094 42.126 42.059 -0.046 0.000 1.033 208 L HN 0.422 nan 8.230 nan 0.000 0.474 209 K N 0.995 121.380 120.400 -0.025 0.000 2.025 209 K HA 0.001 4.321 4.320 0.000 0.000 0.211 209 K C 0.073 176.664 176.600 -0.014 0.000 1.029 209 K CA 0.880 57.156 56.287 -0.018 0.000 0.948 209 K CB -0.155 32.333 32.500 -0.020 0.000 0.768 209 K HN 0.310 nan 8.250 nan 0.000 0.446 210 D N -0.290 120.101 120.400 -0.015 0.000 2.253 210 D HA 0.319 4.959 4.640 0.000 0.000 0.249 210 D C -0.938 175.356 176.300 -0.011 0.000 1.049 210 D CA -0.652 53.342 54.000 -0.010 0.000 0.929 210 D CB 1.308 42.104 40.800 -0.008 0.000 1.176 210 D HN 0.177 nan 8.370 nan 0.000 0.437 211 A N 1.399 124.215 122.820 -0.006 0.000 2.915 211 A HA 0.361 4.681 4.320 0.000 0.000 0.292 211 A C 0.741 178.323 177.584 -0.003 0.000 1.632 211 A CA -0.429 51.602 52.037 -0.010 0.000 1.337 211 A CB -0.920 18.075 19.000 -0.009 0.000 1.111 211 A HN 0.643 nan 8.150 nan 0.000 0.569 212 T N -2.095 112.456 114.554 -0.005 0.000 3.132 212 T HA 0.179 4.529 4.350 0.000 0.000 0.274 212 T C 0.375 175.077 174.700 0.004 0.000 1.011 212 T CA -0.038 62.068 62.100 0.010 0.000 0.899 212 T CB -0.150 68.722 68.868 0.007 0.000 1.089 212 T HN 0.324 nan 8.240 nan 0.000 0.543 213 S N 2.467 118.152 115.700 -0.024 0.000 2.506 213 S HA 0.187 4.657 4.470 0.000 0.000 0.291 213 S C 0.770 175.341 174.600 -0.048 0.000 1.230 213 S CA -0.390 57.789 58.200 -0.035 0.000 1.107 213 S CB 0.564 63.736 63.200 -0.047 0.000 0.942 213 S HN 0.437 nan 8.310 nan 0.000 0.502 214 K N 1.659 122.067 120.400 0.012 0.000 2.372 214 K HA 0.238 4.558 4.320 0.000 0.000 0.200 214 K C -0.444 176.198 176.600 0.070 0.000 1.022 214 K CA 0.079 56.422 56.287 0.092 0.000 1.125 214 K CB 0.415 32.992 32.500 0.128 0.000 0.855 214 K HN 0.373 nan 8.250 nan 0.000 0.524 215 V N 0.280 120.206 119.914 0.020 0.000 3.007 215 V HA 0.673 4.793 4.120 0.000 0.000 0.311 215 V C -1.015 175.103 176.094 0.040 0.000 1.120 215 V CA -1.380 60.951 62.300 0.053 0.000 0.980 215 V CB 1.878 33.719 31.823 0.031 0.000 1.033 215 V HN 0.057 nan 8.190 nan 0.000 0.429 216 A N 3.257 126.133 122.820 0.093 0.000 2.365 216 A HA 0.951 5.271 4.320 0.000 0.000 0.318 216 A C -1.196 176.439 177.584 0.084 0.000 1.091 216 A CA -0.563 51.520 52.037 0.076 0.000 0.763 216 A CB 1.267 20.348 19.000 0.135 0.000 1.248 216 A HN 0.779 nan 8.150 nan 0.000 0.442 217 L N 1.747 122.962 121.223 -0.014 0.000 2.346 217 L HA 0.733 5.073 4.340 0.000 0.000 0.274 217 L C -0.987 175.822 176.870 -0.102 0.000 1.007 217 L CA -1.016 53.793 54.840 -0.052 0.000 0.818 217 L CB 2.119 43.982 42.059 -0.326 0.000 1.284 217 L HN 0.416 nan 8.230 nan 0.000 0.424 218 V N 2.240 122.174 119.914 0.032 0.000 2.524 218 V HA 0.417 4.537 4.120 0.000 0.000 0.297 218 V C -1.251 175.019 176.094 0.293 0.000 1.035 218 V CA -0.614 61.722 62.300 0.061 0.000 0.867 218 V CB 1.769 33.631 31.823 0.066 0.000 1.004 218 V HN 0.370 nan 8.190 nan 0.000 0.426 219 Y N 2.134 122.459 120.300 0.041 0.000 2.335 219 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 219 Y C 0.785 176.702 175.900 0.028 0.000 0.977 219 Y CA -1.676 56.455 58.100 0.051 0.000 1.114 219 Y CB 2.348 40.832 38.460 0.040 0.000 1.182 219 Y HN 0.657 nan 8.280 nan 0.000 0.463 220 G N 4.135 113.031 108.800 0.159 0.000 4.373 220 G HA2 0.283 4.243 3.960 0.000 0.000 0.337 220 G HA3 0.283 4.243 3.960 0.000 0.000 0.337 220 G C -0.425 174.501 174.900 0.043 0.000 1.442 220 G CA -0.586 44.563 45.100 0.082 0.000 1.150 220 G HN 0.582 nan 8.290 nan 0.000 0.517 221 Q N 0.877 120.705 119.800 0.046 0.000 2.386 221 Q HA 0.082 4.422 4.340 0.000 0.000 0.282 221 Q C 1.431 177.438 176.000 0.012 0.000 1.050 221 Q CA 0.210 56.021 55.803 0.013 0.000 0.918 221 Q CB 1.109 29.866 28.738 0.030 0.000 1.266 221 Q HN 0.520 nan 8.270 nan 0.000 0.423 222 M N 1.484 121.086 119.600 0.003 0.000 2.539 222 M HA -0.148 4.332 4.480 0.000 0.000 0.261 222 M C 1.007 177.312 176.300 0.008 0.000 1.069 222 M CA 0.843 56.147 55.300 0.007 0.000 1.081 222 M CB -0.234 32.370 32.600 0.007 0.000 1.412 222 M HN 0.560 nan 8.290 nan 0.000 0.482 223 N N 0.679 119.386 118.700 0.011 0.000 2.270 223 N HA -0.046 4.694 4.740 0.000 0.000 0.181 223 N C 0.182 175.699 175.510 0.011 0.000 1.016 223 N CA 0.746 53.803 53.050 0.011 0.000 0.870 223 N CB 0.054 38.550 38.487 0.015 0.000 0.979 223 N HN 0.554 nan 8.380 nan 0.000 0.431 224 E N 1.400 121.608 120.200 0.013 0.000 2.373 224 E HA 0.185 4.535 4.350 0.000 0.000 0.263 224 E C -2.254 174.350 176.600 0.007 0.000 1.073 224 E CA -1.739 54.668 56.400 0.012 0.000 0.894 224 E CB 0.425 30.136 29.700 0.019 0.000 1.008 224 E HN 0.069 nan 8.360 nan 0.000 0.420 225 P HA -0.065 nan 4.420 nan 0.000 0.270 225 P C -1.877 175.419 177.300 -0.005 0.000 1.227 225 P CA -0.799 62.300 63.100 -0.002 0.000 0.788 225 P CB 0.023 31.723 31.700 -0.001 0.000 0.926 226 P HA -0.243 nan 4.420 nan 0.000 0.216 226 P C 1.486 178.772 177.300 -0.023 0.000 1.154 226 P CA 2.323 65.406 63.100 -0.027 0.000 0.865 226 P CB -0.689 30.988 31.700 -0.038 0.000 0.789 227 G N 0.206 108.999 108.800 -0.012 0.000 2.442 227 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 227 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 227 G C 1.836 176.744 174.900 0.015 0.000 1.141 227 G CA 1.213 46.313 45.100 0.001 0.000 0.763 227 G HN 0.414 nan 8.290 nan 0.000 0.554 228 A N 0.881 123.709 122.820 0.014 0.000 1.855 228 A HA 0.042 4.362 4.320 0.000 0.000 0.215 228 A C 2.442 180.043 177.584 0.028 0.000 1.191 228 A CA 1.492 53.542 52.037 0.022 0.000 0.613 228 A CB -0.386 18.625 19.000 0.019 0.000 0.829 228 A HN 0.331 nan 8.150 nan 0.000 0.442 229 R N -0.449 120.064 120.500 0.021 0.000 2.120 229 R HA -0.070 4.270 4.340 0.000 0.000 0.234 229 R C 2.280 178.610 176.300 0.050 0.000 1.123 229 R CA 1.119 57.237 56.100 0.030 0.000 0.975 229 R CB -0.405 29.903 30.300 0.013 0.000 0.866 229 R HN 0.513 nan 8.270 nan 0.000 0.446 230 A N 0.789 123.622 122.820 0.022 0.000 2.014 230 A HA -0.045 4.275 4.320 0.000 0.000 0.218 230 A C 1.862 179.516 177.584 0.117 0.000 1.163 230 A CA 0.821 52.867 52.037 0.015 0.000 0.652 230 A CB 0.020 18.971 19.000 -0.082 0.000 0.808 230 A HN 0.054 nan 8.150 nan 0.000 0.449 231 R N -0.330 120.217 120.500 0.079 0.000 2.189 231 R HA 0.007 4.347 4.340 0.000 0.000 0.203 231 R C 2.104 178.425 176.300 0.035 0.000 1.012 231 R CA 1.267 57.402 56.100 0.059 0.000 1.015 231 R CB -1.316 29.008 30.300 0.039 0.000 0.938 231 R HN 0.575 nan 8.270 nan 0.000 0.472 232 V N -0.715 119.227 119.914 0.047 0.000 2.453 232 V HA -0.181 3.939 4.120 0.000 0.000 0.252 232 V C 2.251 178.348 176.094 0.005 0.000 1.068 232 V CA 1.874 64.192 62.300 0.031 0.000 1.070 232 V CB -1.134 30.720 31.823 0.052 0.000 0.664 232 V HN 0.146 nan 8.190 nan 0.000 0.461 233 A N 0.968 123.795 122.820 0.012 0.000 1.877 233 A HA -0.039 4.281 4.320 0.000 0.000 0.216 233 A C 2.256 179.772 177.584 -0.114 0.000 1.186 233 A CA 2.170 54.147 52.037 -0.099 0.000 0.620 233 A CB -0.651 18.209 19.000 -0.233 0.000 0.822 233 A HN 0.587 nan 8.150 nan 0.000 0.443 234 L N -0.796 120.381 121.223 -0.077 0.000 1.994 234 L HA -0.187 4.153 4.340 0.000 0.000 0.208 234 L C 2.834 179.646 176.870 -0.097 0.000 1.071 234 L CA 1.881 56.654 54.840 -0.111 0.000 0.745 234 L CB -1.331 40.626 42.059 -0.171 0.000 0.892 234 L HN 0.352 nan 8.230 nan 0.000 0.431 235 T N -0.013 114.495 114.554 -0.077 0.000 2.624 235 T HA -0.217 4.133 4.350 0.000 0.000 0.268 235 T C 1.807 176.488 174.700 -0.032 0.000 1.041 235 T CA 1.683 63.750 62.100 -0.056 0.000 1.159 235 T CB -0.776 68.070 68.868 -0.037 0.000 0.863 235 T HN 0.602 nan 8.240 nan 0.000 0.434 236 G N 1.077 109.864 108.800 -0.022 0.000 2.422 236 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 236 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 236 G C 1.513 176.418 174.900 0.009 0.000 1.146 236 G CA 0.751 45.854 45.100 0.006 0.000 0.769 236 G HN 0.426 nan 8.290 nan 0.000 0.547 237 L N 0.928 122.130 121.223 -0.035 0.000 2.093 237 L HA 0.053 4.393 4.340 0.000 0.000 0.208 237 L C 2.753 179.621 176.870 -0.004 0.000 1.085 237 L CA 2.375 57.194 54.840 -0.034 0.000 0.755 237 L CB -0.944 41.064 42.059 -0.085 0.000 0.904 237 L HN 0.144 nan 8.230 nan 0.000 0.435 238 T N -1.145 113.399 114.554 -0.017 0.000 2.777 238 T HA -0.113 4.237 4.350 0.000 0.000 0.266 238 T C 1.963 176.673 174.700 0.016 0.000 1.040 238 T CA 1.505 63.602 62.100 -0.006 0.000 1.141 238 T CB -0.243 68.608 68.868 -0.029 0.000 0.868 238 T HN 0.202 nan 8.240 nan 0.000 0.444 239 V N 1.634 121.558 119.914 0.016 0.000 2.407 239 V HA -0.146 3.974 4.120 0.000 0.000 0.248 239 V C 2.782 178.934 176.094 0.097 0.000 1.055 239 V CA 1.683 63.992 62.300 0.014 0.000 1.049 239 V CB -1.058 30.796 31.823 0.052 0.000 0.662 239 V HN 0.514 nan 8.190 nan 0.000 0.455 240 A N -0.631 122.299 122.820 0.183 0.000 1.930 240 A HA -0.136 4.184 4.320 0.000 0.000 0.215 240 A C 2.173 179.901 177.584 0.240 0.000 1.176 240 A CA 1.211 53.442 52.037 0.324 0.000 0.632 240 A CB -0.380 18.745 19.000 0.208 0.000 0.819 240 A HN 0.554 nan 8.150 nan 0.000 0.445 241 E N -1.215 119.053 120.200 0.114 0.000 2.130 241 E HA -0.269 4.081 4.350 0.000 0.000 0.196 241 E C 1.745 178.375 176.600 0.050 0.000 0.998 241 E CA 1.625 58.065 56.400 0.067 0.000 0.806 241 E CB -0.387 29.334 29.700 0.034 0.000 0.738 241 E HN 0.791 nan 8.360 nan 0.000 0.459 242 Y N 0.961 121.195 120.300 -0.110 0.000 2.014 242 Y HA -0.339 4.211 4.550 0.000 0.000 0.272 242 Y C 1.946 177.762 175.900 -0.140 0.000 1.164 242 Y CA 2.012 59.990 58.100 -0.204 0.000 1.114 242 Y CB -0.671 37.539 38.460 -0.417 0.000 0.961 242 Y HN -0.062 nan 8.280 nan 0.000 0.489 243 F N 0.435 120.415 119.950 0.050 0.000 2.120 243 F HA -0.226 4.301 4.527 0.000 0.000 0.300 243 F C 2.830 178.566 175.800 -0.107 0.000 1.095 243 F CA 2.116 60.098 58.000 -0.029 0.000 1.249 243 F CB -0.974 38.136 39.000 0.185 0.000 0.995 243 F HN 0.045 nan 8.300 nan 0.000 0.480 244 R N 0.577 121.150 120.500 0.122 0.000 2.061 244 R HA -0.132 4.208 4.340 0.000 0.000 0.230 244 R C 1.533 177.814 176.300 -0.032 0.000 1.140 244 R CA 1.944 58.069 56.100 0.041 0.000 0.940 244 R CB -0.401 29.924 30.300 0.043 0.000 0.839 244 R HN 0.136 nan 8.270 nan 0.000 0.429 245 D N -0.096 120.267 120.400 -0.062 0.000 2.371 245 D HA -0.076 4.564 4.640 0.000 0.000 0.221 245 D C 1.439 177.658 176.300 -0.134 0.000 0.986 245 D CA 0.687 54.642 54.000 -0.077 0.000 0.899 245 D CB 0.395 41.164 40.800 -0.052 0.000 0.902 245 D HN 0.314 nan 8.370 nan 0.000 0.530 246 Q N -0.223 119.430 119.800 -0.245 0.000 2.631 246 Q HA 0.137 4.477 4.340 0.000 0.000 0.220 246 Q C 1.414 177.288 176.000 -0.210 0.000 0.819 246 Q CA 0.308 55.928 55.803 -0.306 0.000 0.914 246 Q CB 0.187 28.524 28.738 -0.668 0.000 1.248 246 Q HN 0.290 nan 8.270 nan 0.000 0.629 247 E N 0.517 120.597 120.200 -0.200 0.000 2.479 247 E HA 0.174 4.524 4.350 0.000 0.000 0.193 247 E C 0.207 176.797 176.600 -0.017 0.000 1.049 247 E CA 0.267 56.637 56.400 -0.049 0.000 0.870 247 E CB 0.367 30.109 29.700 0.070 0.000 0.944 247 E HN 0.498 nan 8.360 nan 0.000 0.492 248 G N 2.552 111.334 108.800 -0.029 0.000 2.323 248 G HA2 -0.326 3.634 3.960 0.000 0.000 0.292 248 G HA3 -0.326 3.634 3.960 0.000 0.000 0.292 248 G C 0.007 174.906 174.900 -0.002 0.000 1.040 248 G CA 0.487 45.579 45.100 -0.015 0.000 0.942 248 G HN 0.239 nan 8.290 nan 0.000 0.506 249 Q N -0.562 119.249 119.800 0.019 0.000 2.185 249 Q HA 0.420 4.760 4.340 0.000 0.000 0.225 249 Q C -0.532 175.466 176.000 -0.003 0.000 0.983 249 Q CA -0.684 55.114 55.803 -0.008 0.000 0.950 249 Q CB 0.946 29.663 28.738 -0.036 0.000 1.176 249 Q HN 0.314 nan 8.270 nan 0.000 0.510 250 D N 1.594 121.975 120.400 -0.032 0.000 2.493 250 D HA 0.219 4.859 4.640 0.000 0.000 0.235 250 D C -0.625 175.645 176.300 -0.049 0.000 1.117 250 D CA -0.059 53.914 54.000 -0.044 0.000 0.930 250 D CB 0.873 41.630 40.800 -0.072 0.000 1.010 250 D HN 0.119 nan 8.370 nan 0.000 0.514 251 V N 1.550 121.460 119.914 -0.005 0.000 2.953 251 V HA 0.304 4.424 4.120 0.000 0.000 0.304 251 V C 0.597 176.692 176.094 0.001 0.000 1.073 251 V CA -0.738 61.577 62.300 0.024 0.000 1.064 251 V CB 1.900 33.807 31.823 0.141 0.000 1.047 251 V HN 0.382 nan 8.190 nan 0.000 0.478 252 L N 3.554 124.797 121.223 0.033 0.000 2.325 252 L HA 0.557 4.897 4.340 0.000 0.000 0.281 252 L C -1.075 175.799 176.870 0.008 0.000 1.004 252 L CA -0.668 54.153 54.840 -0.032 0.000 0.823 252 L CB 1.574 43.661 42.059 0.046 0.000 1.236 252 L HN 0.565 nan 8.230 nan 0.000 0.415 253 L N 4.691 125.831 121.223 -0.139 0.000 2.305 253 L HA 0.563 4.903 4.340 0.000 0.000 0.284 253 L C -1.315 175.416 176.870 -0.231 0.000 1.013 253 L CA 0.208 55.011 54.840 -0.062 0.000 0.819 253 L CB 1.179 43.193 42.059 -0.074 0.000 1.227 253 L HN 0.253 nan 8.230 nan 0.000 0.417 254 F N 5.796 125.711 119.950 -0.059 0.000 2.436 254 F HA 0.580 5.107 4.527 0.000 0.000 0.340 254 F C 0.023 175.608 175.800 -0.358 0.000 1.113 254 F CA -0.420 57.495 58.000 -0.142 0.000 1.022 254 F CB 1.454 40.465 39.000 0.018 0.000 1.128 254 F HN 0.239 nan 8.300 nan 0.000 0.466 255 I N 2.731 123.186 120.570 -0.192 0.000 2.448 255 I HA 0.224 4.394 4.170 0.000 0.000 0.281 255 I C -1.325 174.652 176.117 -0.233 0.000 1.027 255 I CA -0.454 60.684 61.300 -0.270 0.000 1.111 255 I CB 1.614 39.459 38.000 -0.258 0.000 1.236 255 I HN 0.443 nan 8.210 nan 0.000 0.452 256 D N 6.010 126.227 120.400 -0.304 0.000 2.454 256 D HA 0.331 4.971 4.640 0.000 0.000 0.247 256 D C -0.713 175.548 176.300 -0.066 0.000 1.129 256 D CA -0.344 53.576 54.000 -0.133 0.000 0.877 256 D CB 0.889 41.671 40.800 -0.030 0.000 1.082 256 D HN 0.602 nan 8.370 nan 0.000 0.537 257 N N 2.259 120.952 118.700 -0.011 0.000 2.653 257 N HA 0.294 5.034 4.740 0.000 0.000 0.294 257 N C 0.252 175.768 175.510 0.010 0.000 1.305 257 N CA -0.814 52.229 53.050 -0.012 0.000 0.827 257 N CB 0.725 39.228 38.487 0.026 0.000 1.415 257 N HN 0.182 nan 8.380 nan 0.000 0.546 258 I N -0.748 119.818 120.570 -0.006 0.000 2.500 258 I HA 0.158 4.328 4.170 0.000 0.000 0.252 258 I C 1.425 177.644 176.117 0.170 0.000 1.142 258 I CA 0.677 61.993 61.300 0.026 0.000 1.451 258 I CB -0.571 37.385 38.000 -0.073 0.000 1.093 258 I HN 0.661 nan 8.210 nan 0.000 0.430 259 F N 1.688 121.642 119.950 0.007 0.000 2.134 259 F HA -0.191 4.336 4.527 0.000 0.000 0.299 259 F C 2.470 178.310 175.800 0.066 0.000 1.097 259 F CA 1.715 59.735 58.000 0.033 0.000 1.264 259 F CB -0.354 38.653 39.000 0.011 0.000 1.001 259 F HN -0.040 nan 8.300 nan 0.000 0.479 260 R N -1.057 119.502 120.500 0.099 0.000 2.237 260 R HA -0.142 4.198 4.340 0.000 0.000 0.219 260 R C 2.122 178.412 176.300 -0.018 0.000 1.080 260 R CA 1.228 57.326 56.100 -0.004 0.000 0.995 260 R CB -0.687 29.659 30.300 0.075 0.000 0.875 260 R HN 0.427 nan 8.270 nan 0.000 0.462 261 F N 1.189 121.075 119.950 -0.106 0.000 2.128 261 F HA -0.115 4.413 4.527 0.000 0.000 0.295 261 F C 1.983 177.710 175.800 -0.122 0.000 1.100 261 F CA 1.466 59.406 58.000 -0.100 0.000 1.260 261 F CB -0.417 38.526 39.000 -0.094 0.000 1.009 261 F HN -0.215 nan 8.300 nan 0.000 0.476 262 T N 0.640 115.016 114.554 -0.297 0.000 2.737 262 T HA -0.158 4.192 4.350 0.000 0.000 0.265 262 T C 1.871 176.372 174.700 -0.331 0.000 1.038 262 T CA 1.398 63.267 62.100 -0.385 0.000 1.144 262 T CB -0.215 68.514 68.868 -0.232 0.000 0.866 262 T HN 0.230 nan 8.240 nan 0.000 0.434 263 Q N 1.051 120.620 119.800 -0.384 0.000 2.061 263 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 263 Q C 2.728 178.600 176.000 -0.212 0.000 0.984 263 Q CA 1.764 57.376 55.803 -0.318 0.000 0.846 263 Q CB -0.997 27.515 28.738 -0.377 0.000 0.902 263 Q HN 0.568 nan 8.270 nan 0.000 0.421 264 A N 0.690 123.389 122.820 -0.201 0.000 1.948 264 A HA -0.140 4.180 4.320 0.000 0.000 0.220 264 A C 2.325 179.803 177.584 -0.176 0.000 1.177 264 A CA 1.977 53.922 52.037 -0.152 0.000 0.636 264 A CB -1.104 17.823 19.000 -0.121 0.000 0.815 264 A HN 0.469 nan 8.150 nan 0.000 0.449 265 G N -0.843 107.797 108.800 -0.266 0.000 2.433 265 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 265 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 265 G C 1.837 176.651 174.900 -0.143 0.000 1.186 265 G CA 1.251 46.204 45.100 -0.244 0.000 0.779 265 G HN 0.488 nan 8.290 nan 0.000 0.543 266 S N 0.692 116.320 115.700 -0.119 0.000 2.374 266 S HA -0.127 4.343 4.470 0.000 0.000 0.227 266 S C 2.177 176.728 174.600 -0.082 0.000 1.037 266 S CA 1.652 59.807 58.200 -0.075 0.000 1.024 266 S CB -0.257 62.896 63.200 -0.078 0.000 0.861 266 S HN 0.613 nan 8.310 nan 0.000 0.456 267 E N 0.503 120.647 120.200 -0.093 0.000 2.031 267 E HA -0.118 4.232 4.350 0.000 0.000 0.193 267 E C 2.190 178.755 176.600 -0.059 0.000 0.994 267 E CA 1.366 57.722 56.400 -0.074 0.000 0.800 267 E CB -0.336 29.320 29.700 -0.073 0.000 0.752 267 E HN 0.255 nan 8.360 nan 0.000 0.447 268 V N 1.108 120.984 119.914 -0.063 0.000 2.287 268 V HA -0.299 3.821 4.120 0.000 0.000 0.248 268 V C 2.479 178.549 176.094 -0.040 0.000 1.053 268 V CA 2.019 64.291 62.300 -0.048 0.000 1.027 268 V CB -0.628 31.164 31.823 -0.052 0.000 0.646 268 V HN 0.282 nan 8.190 nan 0.000 0.447 269 S N -0.317 115.354 115.700 -0.048 0.000 2.370 269 S HA -0.234 4.236 4.470 0.000 0.000 0.226 269 S C 2.134 176.716 174.600 -0.030 0.000 1.033 269 S CA 1.805 59.983 58.200 -0.036 0.000 1.011 269 S CB -0.389 62.789 63.200 -0.036 0.000 0.852 269 S HN 0.637 nan 8.310 nan 0.000 0.457 270 A N 1.596 124.394 122.820 -0.036 0.000 1.877 270 A HA 0.013 4.334 4.320 0.000 0.000 0.216 270 A C 2.227 179.795 177.584 -0.026 0.000 1.186 270 A CA 1.614 53.631 52.037 -0.033 0.000 0.620 270 A CB -0.910 18.065 19.000 -0.042 0.000 0.822 270 A HN 0.592 nan 8.150 nan 0.000 0.443 271 L N -0.716 120.491 121.223 -0.026 0.000 2.083 271 L HA -0.154 4.186 4.340 0.000 0.000 0.209 271 L C 2.262 179.124 176.870 -0.015 0.000 1.083 271 L CA 0.904 55.732 54.840 -0.020 0.000 0.752 271 L CB -0.582 41.465 42.059 -0.020 0.000 0.899 271 L HN 0.348 nan 8.230 nan 0.000 0.433 272 L N -0.117 121.097 121.223 -0.015 0.000 2.551 272 L HA 0.018 4.358 4.340 0.000 0.000 0.228 272 L C 1.415 178.281 176.870 -0.008 0.000 1.153 272 L CA 0.652 55.487 54.840 -0.009 0.000 0.851 272 L CB -0.564 41.490 42.059 -0.009 0.000 0.959 272 L HN 0.550 nan 8.230 nan 0.000 0.451 273 G N 0.570 109.363 108.800 -0.011 0.000 2.132 273 G HA2 -0.262 3.699 3.960 0.000 0.000 0.228 273 G HA3 -0.262 3.699 3.960 0.000 0.000 0.228 273 G C 0.180 175.075 174.900 -0.008 0.000 1.000 273 G CA -0.357 44.737 45.100 -0.009 0.000 0.693 273 G HN 0.344 nan 8.290 nan 0.000 0.515 274 R N -0.379 120.115 120.500 -0.009 0.000 2.441 274 R HA 0.507 4.847 4.340 0.000 0.000 0.284 274 R C 0.897 177.193 176.300 -0.007 0.000 1.070 274 R CA -0.589 55.506 56.100 -0.007 0.000 1.047 274 R CB 0.923 31.218 30.300 -0.008 0.000 1.016 274 R HN 0.316 nan 8.270 nan 0.000 0.477 275 I N 4.882 125.451 120.570 -0.003 0.000 2.517 275 I HA 0.058 4.228 4.170 0.000 0.000 0.285 275 I C -1.820 174.297 176.117 -0.000 0.000 1.106 275 I CA -1.698 59.601 61.300 -0.002 0.000 1.402 275 I CB 0.565 38.566 38.000 0.001 0.000 1.399 275 I HN 0.239 nan 8.210 nan 0.000 0.535 276 P HA 0.071 nan 4.420 nan 0.000 0.271 276 P C -0.187 177.122 177.300 0.014 0.000 1.216 276 P CA -0.198 62.901 63.100 -0.003 0.000 0.776 276 P CB 0.860 32.546 31.700 -0.024 0.000 0.881 277 S N 2.211 117.934 115.700 0.037 0.000 2.337 277 S HA 0.609 5.079 4.470 0.000 0.000 0.258 277 S C 0.273 174.912 174.600 0.065 0.000 1.178 277 S CA -0.562 57.669 58.200 0.052 0.000 1.023 277 S CB -0.412 62.829 63.200 0.068 0.000 1.136 277 S HN 0.489 nan 8.310 nan 0.000 0.458 278 A N 0.261 123.136 122.820 0.092 0.000 2.546 278 A HA 0.450 4.770 4.320 0.000 0.000 0.243 278 A C 1.073 178.747 177.584 0.149 0.000 1.063 278 A CA 0.074 52.174 52.037 0.106 0.000 0.757 278 A CB -1.133 17.934 19.000 0.112 0.000 0.991 278 A HN 1.732 nan 8.150 nan 0.000 0.503 279 V N 1.506 121.469 119.914 0.082 0.000 2.956 279 V HA -0.333 3.787 4.120 0.000 0.000 0.165 279 V C 1.789 177.788 176.094 -0.159 0.000 0.450 279 V CA 1.776 64.087 62.300 0.019 0.000 1.165 279 V CB -2.427 29.482 31.823 0.142 0.000 1.346 279 V HN 2.906 nan 8.190 nan 0.000 1.106 280 G N -2.733 106.009 108.800 -0.098 0.000 2.159 280 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 280 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 280 G C -0.201 174.577 174.900 -0.204 0.000 0.977 280 G CA 0.334 45.339 45.100 -0.158 0.000 0.652 280 G HN 0.861 nan 8.290 nan 0.000 0.531 281 Y N 1.583 121.875 120.300 -0.013 0.000 2.326 281 Y HA 0.435 4.985 4.550 0.000 0.000 0.333 281 Y C 1.313 177.191 175.900 -0.037 0.000 1.240 281 Y CA -0.262 57.818 58.100 -0.034 0.000 1.365 281 Y CB 0.582 39.029 38.460 -0.022 0.000 1.289 281 Y HN 0.404 nan 8.280 nan 0.000 0.548 282 Q N 3.022 122.894 119.800 0.120 0.000 2.395 282 Q HA 0.055 4.395 4.340 0.000 0.000 0.271 282 Q C -2.407 173.622 176.000 0.048 0.000 1.026 282 Q CA -1.466 54.362 55.803 0.042 0.000 0.900 282 Q CB 0.602 29.338 28.738 -0.003 0.000 1.266 282 Q HN 0.397 nan 8.270 nan 0.000 0.430 283 P HA -0.098 nan 4.420 nan 0.000 0.217 283 P C 0.694 178.005 177.300 0.018 0.000 1.150 283 P CA 1.887 65.002 63.100 0.026 0.000 0.832 283 P CB -0.054 31.656 31.700 0.017 0.000 0.787 284 T N -2.752 111.806 114.554 0.006 0.000 3.509 284 T HA 0.066 4.416 4.350 0.000 0.000 0.250 284 T C 1.322 176.017 174.700 -0.008 0.000 1.076 284 T CA -0.129 61.971 62.100 0.001 0.000 0.966 284 T CB -0.949 67.914 68.868 -0.007 0.000 1.046 284 T HN -0.124 nan 8.240 nan 0.000 0.591 285 L N 1.374 122.595 121.223 -0.004 0.000 2.046 285 L HA 0.152 4.492 4.340 0.000 0.000 0.208 285 L C 2.612 179.477 176.870 -0.008 0.000 1.077 285 L CA 1.862 56.687 54.840 -0.025 0.000 0.747 285 L CB -1.161 40.880 42.059 -0.031 0.000 0.896 285 L HN 0.372 nan 8.230 nan 0.000 0.432 286 A N -1.113 121.716 122.820 0.015 0.000 1.877 286 A HA -0.202 4.118 4.320 0.000 0.000 0.216 286 A C 2.337 179.953 177.584 0.053 0.000 1.186 286 A CA 2.501 54.564 52.037 0.044 0.000 0.620 286 A CB -1.334 17.694 19.000 0.045 0.000 0.822 286 A HN 0.610 nan 8.150 nan 0.000 0.443 287 T N -1.824 112.752 114.554 0.037 0.000 2.732 287 T HA -0.137 4.213 4.350 0.000 0.000 0.261 287 T C 1.434 176.158 174.700 0.039 0.000 1.040 287 T CA 1.417 63.540 62.100 0.040 0.000 1.145 287 T CB -0.677 68.209 68.868 0.029 0.000 0.866 287 T HN 0.329 nan 8.240 nan 0.000 0.427 288 D N 1.057 121.470 120.400 0.021 0.000 2.133 288 D HA -0.110 4.530 4.640 0.000 0.000 0.192 288 D C 1.952 178.316 176.300 0.106 0.000 1.001 288 D CA 1.366 55.380 54.000 0.023 0.000 0.844 288 D CB -0.444 40.308 40.800 -0.080 0.000 0.944 288 D HN 0.335 nan 8.370 nan 0.000 0.447 289 M N 0.535 120.181 119.600 0.078 0.000 2.123 289 M HA 0.071 4.551 4.480 0.000 0.000 0.263 289 M C 2.026 178.274 176.300 -0.087 0.000 1.069 289 M CA 1.922 57.277 55.300 0.092 0.000 1.133 289 M CB -0.839 31.778 32.600 0.028 0.000 1.356 289 M HN -0.006 nan 8.290 nan 0.000 0.415 290 G N -0.743 108.030 108.800 -0.045 0.000 2.514 290 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 290 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 290 G C 1.470 176.357 174.900 -0.022 0.000 1.198 290 G CA 2.293 47.376 45.100 -0.028 0.000 0.780 290 G HN 0.606 nan 8.290 nan 0.000 0.565 291 T N -1.087 113.481 114.554 0.023 0.000 2.699 291 T HA -0.221 4.129 4.350 0.000 0.000 0.268 291 T C 2.240 176.942 174.700 0.002 0.000 1.036 291 T CA 1.954 64.073 62.100 0.032 0.000 1.147 291 T CB -0.287 68.615 68.868 0.057 0.000 0.862 291 T HN 0.139 nan 8.240 nan 0.000 0.446 292 M N 0.735 120.329 119.600 -0.009 0.000 2.099 292 M HA -0.050 4.430 4.480 0.000 0.000 0.262 292 M C 2.324 178.531 176.300 -0.155 0.000 1.067 292 M CA 1.614 56.867 55.300 -0.078 0.000 1.124 292 M CB -0.839 31.702 32.600 -0.098 0.000 1.353 292 M HN 0.250 nan 8.290 nan 0.000 0.410 293 Q N 0.315 119.986 119.800 -0.216 0.000 2.119 293 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 293 Q C 1.788 177.735 176.000 -0.088 0.000 0.972 293 Q CA 1.165 56.828 55.803 -0.235 0.000 0.847 293 Q CB -0.491 27.933 28.738 -0.522 0.000 0.903 293 Q HN 0.562 nan 8.270 nan 0.000 0.433 294 E N 0.687 120.866 120.200 -0.035 0.000 2.265 294 E HA -0.140 4.210 4.350 0.000 0.000 0.196 294 E C 1.872 178.470 176.600 -0.004 0.000 0.996 294 E CA 0.586 56.999 56.400 0.021 0.000 0.832 294 E CB -0.046 29.683 29.700 0.048 0.000 0.756 294 E HN 0.334 nan 8.360 nan 0.000 0.491 295 R N 0.118 120.602 120.500 -0.028 0.000 2.193 295 R HA 0.100 4.440 4.340 0.000 0.000 0.213 295 R C 0.980 177.258 176.300 -0.037 0.000 1.055 295 R CA 0.315 56.399 56.100 -0.027 0.000 0.995 295 R CB 0.059 30.338 30.300 -0.035 0.000 0.893 295 R HN 0.075 nan 8.270 nan 0.000 0.459 296 I N 2.602 123.139 120.570 -0.054 0.000 2.260 296 I HA 0.047 4.217 4.170 0.000 0.000 0.297 296 I C 0.028 176.117 176.117 -0.046 0.000 1.143 296 I CA 0.035 61.298 61.300 -0.062 0.000 1.271 296 I CB 0.105 38.047 38.000 -0.096 0.000 1.461 296 I HN 0.164 nan 8.210 nan 0.000 0.530 297 T N 0.169 114.699 114.554 -0.040 0.000 2.731 297 T HA 0.418 4.768 4.350 0.000 0.000 0.300 297 T C -0.303 174.372 174.700 -0.041 0.000 1.283 297 T CA -0.841 61.236 62.100 -0.039 0.000 1.005 297 T CB 1.815 70.662 68.868 -0.035 0.000 1.420 297 T HN 0.139 nan 8.240 nan 0.000 0.503 298 T N 2.356 116.883 114.554 -0.045 0.000 2.771 298 T HA 0.697 5.047 4.350 0.000 0.000 0.281 298 T C 0.362 175.035 174.700 -0.045 0.000 0.982 298 T CA -0.560 61.514 62.100 -0.043 0.000 0.978 298 T CB 1.075 69.916 68.868 -0.045 0.000 0.930 298 T HN 1.007 nan 8.240 nan 0.000 0.447 299 T N -0.108 114.424 114.554 -0.036 0.000 2.870 299 T HA 0.487 4.837 4.350 0.000 0.000 0.277 299 T C 0.284 174.965 174.700 -0.032 0.000 1.000 299 T CA -1.161 60.917 62.100 -0.036 0.000 0.982 299 T CB 1.169 70.021 68.868 -0.027 0.000 1.249 299 T HN 0.369 nan 8.240 nan 0.000 0.589 300 K N 0.641 121.024 120.400 -0.028 0.000 3.100 300 K HA 0.254 4.574 4.320 0.000 0.000 0.256 300 K C 0.563 177.152 176.600 -0.018 0.000 1.146 300 K CA -0.065 56.208 56.287 -0.023 0.000 1.233 300 K CB -0.043 32.445 32.500 -0.020 0.000 1.226 300 K HN 0.487 nan 8.250 nan 0.000 0.442 301 K N -1.153 119.236 120.400 -0.019 0.000 2.889 301 K HA 0.153 4.473 4.320 0.000 0.000 0.209 301 K C 0.755 177.346 176.600 -0.015 0.000 1.651 301 K CA 0.095 56.371 56.287 -0.018 0.000 1.170 301 K CB 1.095 33.581 32.500 -0.022 0.000 1.981 301 K HN 0.223 nan 8.250 nan 0.000 0.522 302 G N 0.515 109.306 108.800 -0.015 0.000 2.976 302 G HA2 0.525 4.485 3.960 0.000 0.000 0.276 302 G HA3 0.525 4.485 3.960 0.000 0.000 0.276 302 G C -1.351 173.539 174.900 -0.016 0.000 1.207 302 G CA -0.153 44.941 45.100 -0.011 0.000 0.803 302 G HN 0.219 nan 8.290 nan 0.000 0.572 303 S N -1.583 114.107 115.700 -0.016 0.000 2.588 303 S HA 0.731 5.201 4.470 0.000 0.000 0.269 303 S C -1.504 173.082 174.600 -0.023 0.000 1.157 303 S CA -0.735 57.448 58.200 -0.027 0.000 0.824 303 S CB 1.708 64.883 63.200 -0.042 0.000 1.126 303 S HN 0.769 nan 8.310 nan 0.000 0.464 304 I N 1.529 122.078 120.570 -0.036 0.000 2.497 304 I HA 0.338 4.508 4.170 0.000 0.000 0.284 304 I C -0.792 175.277 176.117 -0.081 0.000 1.060 304 I CA -0.324 60.952 61.300 -0.040 0.000 1.071 304 I CB 2.229 40.216 38.000 -0.022 0.000 1.216 304 I HN 0.654 nan 8.210 nan 0.000 0.442 305 T N 3.605 118.093 114.554 -0.110 0.000 2.795 305 T HA 0.305 4.655 4.350 0.000 0.000 0.282 305 T C -0.144 174.417 174.700 -0.231 0.000 0.980 305 T CA -0.375 61.630 62.100 -0.158 0.000 1.012 305 T CB 1.547 70.327 68.868 -0.147 0.000 0.936 305 T HN 0.473 nan 8.240 nan 0.000 0.457 306 S N 2.409 117.951 115.700 -0.263 0.000 2.498 306 S HA 0.504 4.974 4.470 0.000 0.000 0.317 306 S C -0.484 173.883 174.600 -0.388 0.000 1.090 306 S CA -0.684 57.325 58.200 -0.319 0.000 1.089 306 S CB 0.497 63.551 63.200 -0.243 0.000 0.997 306 S HN 0.463 nan 8.310 nan 0.000 0.470 307 V N 6.821 126.427 119.914 -0.513 0.000 2.320 307 V HA 0.353 4.473 4.120 0.000 0.000 0.265 307 V C -0.134 175.812 176.094 -0.246 0.000 1.048 307 V CA -0.429 61.620 62.300 -0.418 0.000 0.865 307 V CB 0.679 32.219 31.823 -0.470 0.000 1.043 307 V HN 0.828 nan 8.190 nan 0.000 0.474 308 Q N 3.308 122.979 119.800 -0.214 0.000 2.290 308 Q HA 0.714 5.054 4.340 0.000 0.000 0.259 308 Q C 0.035 175.931 176.000 -0.174 0.000 0.941 308 Q CA -0.504 55.189 55.803 -0.185 0.000 0.912 308 Q CB 2.213 30.820 28.738 -0.218 0.000 1.244 308 Q HN 0.801 nan 8.270 nan 0.000 0.441 309 A N 3.907 126.653 122.820 -0.124 0.000 2.401 309 A HA 0.474 4.794 4.320 0.000 0.000 0.259 309 A C -0.314 177.125 177.584 -0.242 0.000 1.103 309 A CA -0.141 51.812 52.037 -0.140 0.000 0.789 309 A CB 0.207 19.184 19.000 -0.038 0.000 1.035 309 A HN 0.762 nan 8.150 nan 0.000 0.491 313 P HA 0.243 nan 4.420 nan 0.000 0.264 313 P C 0.686 177.976 177.300 -0.018 0.000 1.193 313 P CA 1.259 64.249 63.100 -0.183 0.000 0.763 313 P CB 1.288 32.947 31.700 -0.069 0.000 0.810 314 A N 3.731 126.542 122.820 -0.015 0.000 2.816 314 A HA -0.236 4.084 4.320 0.000 0.000 0.270 314 A C 0.796 178.394 177.584 0.024 0.000 1.413 314 A CA 1.224 53.271 52.037 0.016 0.000 0.866 314 A CB -2.548 16.476 19.000 0.040 0.000 1.032 314 A HN 0.620 nan 8.150 nan 0.000 0.642 315 D N -1.333 119.079 120.400 0.020 0.000 2.811 315 D HA -0.182 4.458 4.640 0.000 0.000 0.231 315 D C -0.273 176.060 176.300 0.054 0.000 1.157 315 D CA 1.976 56.001 54.000 0.040 0.000 0.716 315 D CB -1.004 39.814 40.800 0.030 0.000 1.077 315 D HN 0.900 nan 8.370 nan 0.000 0.428 316 D N 0.138 120.579 120.400 0.068 0.000 2.427 316 D HA 0.293 4.933 4.640 0.000 0.000 0.226 316 D C 1.368 177.737 176.300 0.116 0.000 1.076 316 D CA -0.530 53.518 54.000 0.079 0.000 0.849 316 D CB 0.634 41.483 40.800 0.082 0.000 1.052 316 D HN 0.043 nan 8.370 nan 0.000 0.515 317 L N 2.347 123.635 121.223 0.108 0.000 2.313 317 L HA -0.026 4.314 4.340 0.000 0.000 0.214 317 L C 2.171 179.118 176.870 0.128 0.000 1.119 317 L CA 1.044 55.979 54.840 0.157 0.000 0.809 317 L CB -0.233 41.849 42.059 0.039 0.000 0.933 317 L HN 0.476 nan 8.230 nan 0.000 0.449 318 T N -4.540 110.062 114.554 0.081 0.000 3.113 318 T HA -0.069 4.281 4.350 0.000 0.000 0.256 318 T C 0.769 175.525 174.700 0.094 0.000 1.131 318 T CA -0.291 61.850 62.100 0.068 0.000 1.074 318 T CB -0.278 68.616 68.868 0.042 0.000 0.944 318 T HN 0.197 nan 8.240 nan 0.000 0.516 319 D N 2.464 122.937 120.400 0.122 0.000 2.443 319 D HA 0.056 4.696 4.640 0.000 0.000 0.239 319 D C -1.515 174.844 176.300 0.098 0.000 1.136 319 D CA -1.643 52.446 54.000 0.148 0.000 0.879 319 D CB 1.607 42.525 40.800 0.197 0.000 1.195 319 D HN -0.023 nan 8.370 nan 0.000 0.443 320 P HA -0.234 nan 4.420 nan 0.000 0.217 320 P C 0.950 178.089 177.300 -0.268 0.000 1.162 320 P CA 2.332 65.352 63.100 -0.134 0.000 0.901 320 P CB 0.071 31.651 31.700 -0.201 0.000 0.793 321 A N 0.081 122.613 122.820 -0.479 0.000 1.842 321 A HA -0.176 4.144 4.320 0.000 0.000 0.217 321 A C 0.074 177.655 177.584 -0.005 0.000 1.206 321 A CA 2.944 54.815 52.037 -0.276 0.000 0.630 321 A CB -2.427 16.595 19.000 0.036 0.000 0.839 321 A HN 0.235 nan 8.150 nan 0.000 0.447 322 P HA -0.121 nan 4.420 nan 0.000 0.218 322 P C 1.552 179.022 177.300 0.283 0.000 1.149 322 P CA 1.948 65.129 63.100 0.135 0.000 0.817 322 P CB -0.206 31.655 31.700 0.269 0.000 0.785 323 A N 0.104 123.073 122.820 0.249 0.000 1.908 323 A HA -0.158 4.162 4.320 0.000 0.000 0.218 323 A C 2.347 180.048 177.584 0.195 0.000 1.181 323 A CA 2.536 54.718 52.037 0.242 0.000 0.627 323 A CB -1.869 17.203 19.000 0.120 0.000 0.818 323 A HN 0.213 nan 8.150 nan 0.000 0.445 324 T N -0.435 114.181 114.554 0.104 0.000 2.770 324 T HA -0.087 4.263 4.350 0.000 0.000 0.263 324 T C 2.045 176.835 174.700 0.150 0.000 1.039 324 T CA 1.790 63.950 62.100 0.101 0.000 1.142 324 T CB -0.581 68.305 68.868 0.028 0.000 0.868 324 T HN 0.556 nan 8.240 nan 0.000 0.435 325 T N 2.011 116.605 114.554 0.067 0.000 2.684 325 T HA -0.074 4.276 4.350 0.000 0.000 0.267 325 T C 1.587 176.303 174.700 0.026 0.000 1.036 325 T CA 1.135 63.231 62.100 -0.006 0.000 1.148 325 T CB -0.633 68.136 68.868 -0.165 0.000 0.863 325 T HN 0.254 nan 8.240 nan 0.000 0.436 326 F N 1.735 121.748 119.950 0.106 0.000 2.250 326 F HA 0.006 4.533 4.527 0.000 0.000 0.301 326 F C 2.517 178.351 175.800 0.057 0.000 1.077 326 F CA 0.500 58.556 58.000 0.092 0.000 1.348 326 F CB -0.701 38.348 39.000 0.082 0.000 1.040 326 F HN 0.150 nan 8.300 nan 0.000 0.509 327 A N -1.880 121.069 122.820 0.216 0.000 2.248 327 A HA -0.112 4.208 4.320 0.000 0.000 0.210 327 A C 1.436 178.941 177.584 -0.132 0.000 1.174 327 A CA 1.156 53.219 52.037 0.044 0.000 0.750 327 A CB -0.774 18.234 19.000 0.014 0.000 0.780 327 A HN 0.513 nan 8.150 nan 0.000 0.478 328 H N -1.640 117.455 119.070 0.042 0.000 3.233 328 H HA 0.321 4.877 4.556 0.000 0.000 0.263 328 H C -0.206 175.114 175.328 -0.013 0.000 1.168 328 H CA -0.299 55.750 56.048 0.002 0.000 1.159 328 H CB 0.344 30.091 29.762 -0.024 0.000 1.593 328 H HN 0.298 nan 8.280 nan 0.000 0.580 329 L N 0.908 122.195 121.223 0.106 0.000 2.421 329 L HA 0.146 4.486 4.340 0.000 0.000 0.263 329 L C 0.884 177.787 176.870 0.054 0.000 1.122 329 L CA 0.126 55.006 54.840 0.067 0.000 0.804 329 L CB 1.091 43.222 42.059 0.121 0.000 1.150 329 L HN 0.113 nan 8.230 nan 0.000 0.457 330 D N 0.237 120.648 120.400 0.019 0.000 2.457 330 D HA 0.286 4.926 4.640 0.000 0.000 0.254 330 D C 0.042 176.360 176.300 0.031 0.000 1.097 330 D CA 0.361 54.369 54.000 0.013 0.000 0.870 330 D CB 1.701 42.489 40.800 -0.019 0.000 1.253 330 D HN 0.559 nan 8.370 nan 0.000 0.500 331 A N 0.511 123.347 122.820 0.027 0.000 2.588 331 A HA 0.679 4.999 4.320 0.000 0.000 0.290 331 A C -0.953 176.693 177.584 0.103 0.000 1.136 331 A CA -0.438 51.640 52.037 0.068 0.000 0.681 331 A CB 1.679 20.729 19.000 0.082 0.000 1.282 331 A HN -0.013 nan 8.150 nan 0.000 0.421 332 T N -1.978 112.671 114.554 0.158 0.000 2.900 332 T HA 0.745 5.095 4.350 0.000 0.000 0.303 332 T C -0.979 173.863 174.700 0.236 0.000 1.142 332 T CA -0.542 61.698 62.100 0.234 0.000 1.007 332 T CB 1.734 70.733 68.868 0.219 0.000 1.156 332 T HN 0.794 nan 8.240 nan 0.000 0.490 333 T N 1.794 116.524 114.554 0.293 0.000 3.038 333 T HA 0.429 4.780 4.350 0.000 0.000 0.344 333 T C -0.415 174.443 174.700 0.263 0.000 1.054 333 T CA -0.561 61.695 62.100 0.259 0.000 1.092 333 T CB 0.843 69.894 68.868 0.304 0.000 1.031 333 T HN 0.663 nan 8.240 nan 0.000 0.482 334 V N 5.141 125.163 119.914 0.180 0.000 2.339 334 V HA 0.276 4.396 4.120 0.000 0.000 0.261 334 V C 0.375 176.542 176.094 0.121 0.000 1.058 334 V CA -0.610 61.786 62.300 0.159 0.000 0.897 334 V CB 0.267 32.114 31.823 0.040 0.000 1.052 334 V HN 0.763 nan 8.190 nan 0.000 0.480 335 L N 4.535 125.843 121.223 0.142 0.000 2.407 335 L HA 0.282 4.622 4.340 0.000 0.000 0.282 335 L C 0.699 177.606 176.870 0.061 0.000 1.110 335 L CA 0.531 55.427 54.840 0.093 0.000 0.863 335 L CB 0.899 43.025 42.059 0.111 0.000 1.207 335 L HN 0.632 nan 8.230 nan 0.000 0.454 336 S N 3.046 118.758 115.700 0.020 0.000 2.462 336 S HA 0.338 4.808 4.470 0.000 0.000 0.294 336 S C 1.195 175.780 174.600 -0.026 0.000 1.144 336 S CA -0.705 57.497 58.200 0.004 0.000 1.088 336 S CB 1.142 64.339 63.200 -0.005 0.000 1.009 336 S HN 0.635 nan 8.310 nan 0.000 0.484 337 R N 3.020 123.513 120.500 -0.011 0.000 2.092 337 R HA -0.072 4.268 4.340 0.000 0.000 0.231 337 R C 2.412 178.690 176.300 -0.036 0.000 1.119 337 R CA 1.435 57.523 56.100 -0.020 0.000 0.970 337 R CB -0.572 29.731 30.300 0.005 0.000 0.864 337 R HN 0.743 nan 8.270 nan 0.000 0.440 338 A N 1.704 124.508 122.820 -0.026 0.000 1.908 338 A HA -0.173 4.147 4.320 0.000 0.000 0.218 338 A C 2.077 179.635 177.584 -0.043 0.000 1.181 338 A CA 1.343 53.365 52.037 -0.026 0.000 0.627 338 A CB -0.402 18.586 19.000 -0.019 0.000 0.818 338 A HN 0.100 nan 8.150 nan 0.000 0.445 339 I N -0.123 120.411 120.570 -0.060 0.000 2.315 339 I HA -0.211 3.959 4.170 0.000 0.000 0.248 339 I C 2.895 178.913 176.117 -0.164 0.000 1.117 339 I CA 1.392 62.643 61.300 -0.081 0.000 1.404 339 I CB -1.725 36.230 38.000 -0.076 0.000 1.071 339 I HN 0.362 nan 8.210 nan 0.000 0.419 340 A N 0.643 123.318 122.820 -0.241 0.000 1.933 340 A HA -0.187 4.133 4.320 0.000 0.000 0.218 340 A C 2.230 179.704 177.584 -0.184 0.000 1.175 340 A CA 1.355 53.112 52.037 -0.467 0.000 0.628 340 A CB -0.569 18.204 19.000 -0.378 0.000 0.814 340 A HN 0.478 nan 8.150 nan 0.000 0.444 341 E N -0.162 120.001 120.200 -0.063 0.000 2.150 341 E HA -0.088 4.262 4.350 0.000 0.000 0.193 341 E C 1.504 178.115 176.600 0.018 0.000 0.985 341 E CA 0.780 57.186 56.400 0.010 0.000 0.814 341 E CB -0.250 29.453 29.700 0.006 0.000 0.752 341 E HN 0.610 nan 8.360 nan 0.000 0.466 342 L N -0.173 121.046 121.223 -0.008 0.000 2.622 342 L HA 0.026 4.366 4.340 0.000 0.000 0.233 342 L C 1.458 178.350 176.870 0.037 0.000 1.156 342 L CA 0.516 55.361 54.840 0.008 0.000 0.866 342 L CB -0.258 41.804 42.059 0.006 0.000 0.980 342 L HN 0.337 nan 8.230 nan 0.000 0.448 343 G N 0.598 109.444 108.800 0.077 0.000 2.179 343 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 343 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 343 G C 0.300 175.383 174.900 0.304 0.000 0.977 343 G CA -0.219 45.024 45.100 0.239 0.000 0.641 343 G HN 0.318 nan 8.290 nan 0.000 0.533 344 I N 1.120 121.736 120.570 0.076 0.000 2.406 344 I HA 0.364 4.534 4.170 0.000 0.000 0.293 344 I C -0.090 175.928 176.117 -0.165 0.000 1.101 344 I CA -0.281 61.053 61.300 0.058 0.000 1.334 344 I CB 0.064 38.077 38.000 0.021 0.000 1.421 344 I HN 0.063 nan 8.210 nan 0.000 0.513 345 Y N 7.873 128.141 120.300 -0.053 0.000 2.350 345 Y HA 0.382 4.932 4.550 0.000 0.000 0.338 345 Y C -2.073 173.627 175.900 -0.333 0.000 0.961 345 Y CA -2.527 55.470 58.100 -0.171 0.000 1.100 345 Y CB 1.890 40.236 38.460 -0.190 0.000 1.179 345 Y HN 0.406 nan 8.280 nan 0.000 0.454 346 P HA 0.065 nan 4.420 nan 0.000 0.269 346 P C -0.566 176.668 177.300 -0.109 0.000 1.209 346 P CA -0.157 62.880 63.100 -0.104 0.000 0.776 346 P CB 1.100 32.827 31.700 0.045 0.000 0.876 347 A N 3.539 126.259 122.820 -0.167 0.000 3.077 347 A HA 0.263 4.583 4.320 0.000 0.000 0.255 347 A C 0.276 177.833 177.584 -0.046 0.000 1.728 347 A CA -0.300 51.622 52.037 -0.192 0.000 1.383 347 A CB -1.148 17.689 19.000 -0.272 0.000 1.097 347 A HN 0.354 nan 8.150 nan 0.000 0.634 348 V N 2.016 121.926 119.914 -0.007 0.000 2.348 348 V HA 0.094 4.214 4.120 0.000 0.000 0.270 348 V C 0.345 176.451 176.094 0.019 0.000 1.037 348 V CA -0.805 61.517 62.300 0.038 0.000 0.872 348 V CB 1.276 33.138 31.823 0.064 0.000 1.002 348 V HN 0.697 nan 8.190 nan 0.000 0.464 349 D N 8.569 128.981 120.400 0.021 0.000 2.349 349 D HA 0.060 4.700 4.640 0.000 0.000 0.266 349 D C -1.420 174.886 176.300 0.009 0.000 1.293 349 D CA -1.172 52.833 54.000 0.009 0.000 0.926 349 D CB 1.698 42.500 40.800 0.004 0.000 1.090 349 D HN 0.337 nan 8.370 nan 0.000 0.502 350 P HA -0.023 nan 4.420 nan 0.000 0.251 350 P C 0.894 178.188 177.300 -0.011 0.000 1.251 350 P CA 0.372 63.469 63.100 -0.005 0.000 0.763 350 P CB 0.256 31.955 31.700 -0.002 0.000 1.067 351 L N -2.029 119.188 121.223 -0.010 0.000 2.902 351 L HA 0.224 4.564 4.340 0.000 0.000 0.254 351 L C 1.357 178.211 176.870 -0.026 0.000 1.115 351 L CA 0.255 55.084 54.840 -0.018 0.000 0.947 351 L CB 0.102 42.150 42.059 -0.017 0.000 1.369 351 L HN -0.189 nan 8.230 nan 0.000 0.538 352 D N -0.191 120.194 120.400 -0.025 0.000 2.338 352 D HA 0.021 4.661 4.640 0.000 0.000 0.224 352 D C 0.729 177.011 176.300 -0.029 0.000 0.967 352 D CA 0.470 54.443 54.000 -0.045 0.000 0.896 352 D CB 0.335 41.099 40.800 -0.060 0.000 1.028 352 D HN -0.075 nan 8.370 nan 0.000 0.493 353 S N 0.998 116.701 115.700 0.006 0.000 2.555 353 S HA 0.281 4.751 4.470 0.000 0.000 0.293 353 S C 0.276 174.900 174.600 0.039 0.000 1.248 353 S CA 0.015 58.243 58.200 0.047 0.000 1.096 353 S CB 0.093 63.336 63.200 0.073 0.000 0.881 353 S HN 0.266 nan 8.310 nan 0.000 0.498 354 T N 0.035 114.620 114.554 0.052 0.000 2.887 354 T HA 0.786 5.136 4.350 0.000 0.000 0.292 354 T C -0.511 174.232 174.700 0.072 0.000 1.087 354 T CA -0.938 61.189 62.100 0.044 0.000 1.009 354 T CB 1.942 70.822 68.868 0.020 0.000 1.203 354 T HN 0.394 nan 8.240 nan 0.000 0.518 355 S N -1.317 114.420 115.700 0.062 0.000 2.536 355 S HA 0.424 4.894 4.470 0.000 0.000 0.271 355 S C 0.528 175.158 174.600 0.050 0.000 1.134 355 S CA -0.864 57.377 58.200 0.068 0.000 0.897 355 S CB 1.708 64.957 63.200 0.082 0.000 1.094 355 S HN 0.758 nan 8.310 nan 0.000 0.473 356 R N 2.039 122.563 120.500 0.040 0.000 2.093 356 R HA 0.106 4.446 4.340 0.000 0.000 0.224 356 R C 1.922 178.233 176.300 0.018 0.000 1.101 356 R CA 1.651 57.768 56.100 0.027 0.000 0.979 356 R CB -0.536 29.775 30.300 0.018 0.000 0.877 356 R HN 0.834 nan 8.270 nan 0.000 0.441 357 I N -1.576 119.001 120.570 0.012 0.000 3.241 357 I HA -0.001 4.169 4.170 0.000 0.000 0.280 357 I C 0.993 177.099 176.117 -0.017 0.000 1.320 357 I CA 0.508 61.803 61.300 -0.008 0.000 1.413 357 I CB -0.106 37.889 38.000 -0.010 0.000 1.060 357 I HN 0.014 nan 8.210 nan 0.000 0.500 358 M N 2.966 122.576 119.600 0.017 0.000 3.706 358 M HA 0.216 4.696 4.480 0.000 0.000 0.204 358 M C -0.820 175.581 176.300 0.169 0.000 1.455 358 M CA 0.452 55.783 55.300 0.052 0.000 1.659 358 M CB -1.670 30.969 32.600 0.065 0.000 1.076 358 M HN 0.332 nan 8.290 nan 0.000 0.577 359 D N 1.194 121.610 120.400 0.027 0.000 2.619 359 D HA 0.450 5.090 4.640 0.000 0.000 0.241 359 D C -1.755 174.405 176.300 -0.235 0.000 1.087 359 D CA -1.533 52.382 54.000 -0.142 0.000 0.851 359 D CB 2.377 43.110 40.800 -0.111 0.000 1.474 359 D HN 0.086 nan 8.370 nan 0.000 0.478 360 P HA -0.158 nan 4.420 nan 0.000 0.217 360 P C 0.040 177.248 177.300 -0.152 0.000 1.148 360 P CA 1.098 64.014 63.100 -0.308 0.000 0.828 360 P CB 0.126 31.572 31.700 -0.423 0.000 0.783 361 N N -1.037 117.573 118.700 -0.150 0.000 2.501 361 N HA 0.115 4.855 4.740 0.000 0.000 0.195 361 N C 1.422 176.892 175.510 -0.067 0.000 1.213 361 N CA 0.481 53.477 53.050 -0.089 0.000 0.864 361 N CB -0.221 38.217 38.487 -0.083 0.000 0.999 361 N HN 0.328 nan 8.380 nan 0.000 0.454 362 I N -1.948 118.580 120.570 -0.071 0.000 3.557 362 I HA -0.006 4.164 4.170 0.000 0.000 0.259 362 I C 1.300 177.386 176.117 -0.052 0.000 1.108 362 I CA 0.085 61.353 61.300 -0.053 0.000 1.536 362 I CB -0.040 37.927 38.000 -0.055 0.000 1.727 362 I HN -0.059 nan 8.210 nan 0.000 0.408 363 V N 0.008 119.869 119.914 -0.088 0.000 3.573 363 V HA 0.525 4.645 4.120 0.000 0.000 0.270 363 V C 0.820 176.894 176.094 -0.033 0.000 1.221 363 V CA 0.225 62.438 62.300 -0.145 0.000 1.163 363 V CB -1.309 30.234 31.823 -0.466 0.000 0.847 363 V HN 0.644 nan 8.190 nan 0.000 0.468 364 G N -0.034 108.765 108.800 -0.001 0.000 2.690 364 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 364 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 364 G C 0.266 175.220 174.900 0.090 0.000 1.277 364 G CA 0.136 45.265 45.100 0.050 0.000 0.799 364 G HN 0.658 nan 8.290 nan 0.000 0.613 365 S N -0.458 115.288 115.700 0.077 0.000 2.343 365 S HA -0.119 4.351 4.470 0.000 0.000 0.219 365 S C 2.041 176.747 174.600 0.176 0.000 1.033 365 S CA 2.088 60.352 58.200 0.107 0.000 1.014 365 S CB -0.369 62.869 63.200 0.064 0.000 0.915 365 S HN 0.873 nan 8.310 nan 0.000 0.435 366 E N -0.160 120.125 120.200 0.141 0.000 2.048 366 E HA -0.328 4.022 4.350 0.000 0.000 0.202 366 E C 1.994 178.706 176.600 0.186 0.000 1.021 366 E CA 1.929 58.411 56.400 0.137 0.000 0.825 366 E CB -0.560 29.204 29.700 0.106 0.000 0.756 366 E HN 0.834 nan 8.360 nan 0.000 0.454 367 H N -1.578 117.546 119.070 0.090 0.000 2.319 367 H HA -0.233 4.323 4.556 0.000 0.000 0.297 367 H C 2.160 177.542 175.328 0.090 0.000 1.097 367 H CA 1.841 57.937 56.048 0.079 0.000 1.285 367 H CB -0.194 29.614 29.762 0.077 0.000 1.368 367 H HN 0.319 nan 8.280 nan 0.000 0.495 368 Y N 1.657 122.062 120.300 0.174 0.000 2.070 368 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 368 Y C 2.173 178.120 175.900 0.078 0.000 1.148 368 Y CA 2.089 60.236 58.100 0.078 0.000 1.125 368 Y CB -0.442 38.029 38.460 0.019 0.000 0.975 368 Y HN 0.332 nan 8.280 nan 0.000 0.492 369 D N -0.604 119.881 120.400 0.141 0.000 2.144 369 D HA -0.173 4.467 4.640 0.000 0.000 0.199 369 D C 2.411 178.702 176.300 -0.014 0.000 0.984 369 D CA 1.662 55.681 54.000 0.032 0.000 0.834 369 D CB -0.451 40.413 40.800 0.106 0.000 0.955 369 D HN 0.331 nan 8.370 nan 0.000 0.465 370 V N 1.583 121.516 119.914 0.033 0.000 2.295 370 V HA -0.224 3.896 4.120 0.000 0.000 0.246 370 V C 2.598 178.672 176.094 -0.034 0.000 1.049 370 V CA 1.783 64.094 62.300 0.019 0.000 1.024 370 V CB -0.828 31.015 31.823 0.034 0.000 0.648 370 V HN 0.174 nan 8.190 nan 0.000 0.447 371 A N -0.129 122.668 122.820 -0.038 0.000 1.883 371 A HA -0.212 4.108 4.320 0.000 0.000 0.217 371 A C 2.365 179.864 177.584 -0.142 0.000 1.186 371 A CA 1.592 53.577 52.037 -0.086 0.000 0.624 371 A CB -0.481 18.521 19.000 0.004 0.000 0.822 371 A HN 0.384 nan 8.150 nan 0.000 0.444 372 R N -0.658 119.712 120.500 -0.218 0.000 2.080 372 R HA -0.136 4.204 4.340 0.000 0.000 0.236 372 R C 2.435 178.666 176.300 -0.115 0.000 1.137 372 R CA 1.495 57.456 56.100 -0.230 0.000 0.943 372 R CB -1.633 28.468 30.300 -0.331 0.000 0.846 372 R HN 0.540 nan 8.270 nan 0.000 0.431 373 G N 0.529 109.283 108.800 -0.077 0.000 2.469 373 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 373 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 373 G C 1.619 176.508 174.900 -0.018 0.000 1.150 373 G CA 1.103 46.184 45.100 -0.030 0.000 0.763 373 G HN 0.202 nan 8.290 nan 0.000 0.561 374 V N 0.532 120.428 119.914 -0.030 0.000 2.295 374 V HA -0.263 3.857 4.120 0.000 0.000 0.246 374 V C 2.910 178.991 176.094 -0.021 0.000 1.049 374 V CA 2.354 64.643 62.300 -0.018 0.000 1.024 374 V CB -0.735 31.024 31.823 -0.106 0.000 0.648 374 V HN 0.449 nan 8.190 nan 0.000 0.447 375 Q N -0.237 119.532 119.800 -0.051 0.000 2.084 375 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 375 Q C 2.359 178.350 176.000 -0.016 0.000 0.978 375 Q CA 1.843 57.623 55.803 -0.038 0.000 0.844 375 Q CB -0.231 28.470 28.738 -0.061 0.000 0.898 375 Q HN 0.581 nan 8.270 nan 0.000 0.426 376 K N 0.584 120.972 120.400 -0.021 0.000 2.001 376 K HA -0.166 4.154 4.320 0.000 0.000 0.208 376 K C 2.031 178.642 176.600 0.017 0.000 1.048 376 K CA 0.923 57.207 56.287 -0.006 0.000 0.932 376 K CB -0.120 32.371 32.500 -0.014 0.000 0.715 376 K HN 0.070 nan 8.250 nan 0.000 0.437 377 I N 1.636 122.219 120.570 0.021 0.000 2.264 377 I HA -0.264 3.906 4.170 0.000 0.000 0.248 377 I C 1.740 177.905 176.117 0.079 0.000 1.111 377 I CA 1.409 62.731 61.300 0.038 0.000 1.382 377 I CB -0.078 37.935 38.000 0.022 0.000 1.060 377 I HN 0.218 nan 8.210 nan 0.000 0.418 378 L N -0.590 120.680 121.223 0.079 0.000 2.056 378 L HA -0.225 4.115 4.340 0.000 0.000 0.207 378 L C 2.541 179.479 176.870 0.112 0.000 1.078 378 L CA 1.341 56.258 54.840 0.128 0.000 0.749 378 L CB -0.768 41.344 42.059 0.088 0.000 0.901 378 L HN 0.315 nan 8.230 nan 0.000 0.433 379 Q N -0.098 119.736 119.800 0.057 0.000 2.050 379 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 379 Q C 1.857 177.880 176.000 0.038 0.000 0.980 379 Q CA 1.547 57.367 55.803 0.029 0.000 0.840 379 Q CB -0.118 28.625 28.738 0.009 0.000 0.898 379 Q HN 0.492 nan 8.270 nan 0.000 0.424 380 D N 0.089 120.524 120.400 0.058 0.000 2.104 380 D HA -0.193 4.447 4.640 0.000 0.000 0.194 380 D C 1.715 178.079 176.300 0.107 0.000 0.994 380 D CA 1.103 55.142 54.000 0.064 0.000 0.830 380 D CB -0.462 40.376 40.800 0.062 0.000 0.959 380 D HN 0.236 nan 8.370 nan 0.000 0.452 381 Y N 1.939 122.237 120.300 -0.003 0.000 2.165 381 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 381 Y C 2.216 178.114 175.900 -0.002 0.000 1.155 381 Y CA 1.495 59.595 58.100 -0.001 0.000 1.164 381 Y CB -0.278 38.183 38.460 0.002 0.000 0.978 381 Y HN -0.145 nan 8.280 nan 0.000 0.513 382 K N -0.440 119.893 120.400 -0.112 0.000 2.057 382 K HA -0.155 4.165 4.320 0.000 0.000 0.207 382 K C 2.204 178.717 176.600 -0.145 0.000 1.049 382 K CA 1.697 57.860 56.287 -0.206 0.000 0.931 382 K CB -0.206 32.236 32.500 -0.096 0.000 0.714 382 K HN 0.305 nan 8.250 nan 0.000 0.440 383 S N 1.172 116.832 115.700 -0.066 0.000 2.382 383 S HA -0.106 4.364 4.470 0.000 0.000 0.228 383 S C 1.763 176.335 174.600 -0.047 0.000 1.027 383 S CA 1.153 59.328 58.200 -0.043 0.000 0.991 383 S CB -0.193 63.000 63.200 -0.012 0.000 0.823 383 S HN 0.281 nan 8.310 nan 0.000 0.469 384 L N 1.460 122.660 121.223 -0.039 0.000 2.291 384 L HA -0.063 4.277 4.340 0.000 0.000 0.214 384 L C 2.721 179.549 176.870 -0.070 0.000 1.120 384 L CA 0.712 55.542 54.840 -0.016 0.000 0.799 384 L CB -0.593 41.507 42.059 0.068 0.000 0.925 384 L HN 0.407 nan 8.230 nan 0.000 0.446 385 Q N 1.106 120.796 119.800 -0.182 0.000 2.156 385 Q HA -0.300 4.040 4.340 0.000 0.000 0.211 385 Q C 1.404 177.342 176.000 -0.103 0.000 0.995 385 Q CA 2.664 58.340 55.803 -0.212 0.000 0.877 385 Q CB -0.033 28.544 28.738 -0.268 0.000 0.920 385 Q HN 0.580 nan 8.270 nan 0.000 0.416 386 D N -0.036 120.317 120.400 -0.077 0.000 2.077 386 D HA -0.147 4.493 4.640 0.000 0.000 0.196 386 D C 1.817 178.100 176.300 -0.029 0.000 0.986 386 D CA 1.569 55.541 54.000 -0.048 0.000 0.829 386 D CB -0.123 40.653 40.800 -0.040 0.000 0.983 386 D HN 0.243 nan 8.370 nan 0.000 0.453 387 I N 1.007 121.564 120.570 -0.022 0.000 2.315 387 I HA -0.229 3.942 4.170 0.000 0.000 0.251 387 I C 1.952 178.069 176.117 -0.001 0.000 1.125 387 I CA 0.671 61.967 61.300 -0.007 0.000 1.392 387 I CB -0.376 37.624 38.000 0.001 0.000 1.065 387 I HN 0.107 nan 8.210 nan 0.000 0.424 388 I N 0.827 121.396 120.570 -0.002 0.000 2.068 388 I HA -0.289 3.881 4.170 0.000 0.000 0.238 388 I C 1.941 178.061 176.117 0.005 0.000 1.046 388 I CA 1.825 63.131 61.300 0.011 0.000 1.306 388 I CB -1.567 36.441 38.000 0.013 0.000 1.023 388 I HN 0.251 nan 8.210 nan 0.000 0.399 389 A N 0.111 122.928 122.820 -0.004 0.000 3.105 389 A HA 0.376 4.696 4.320 0.000 0.000 0.272 389 A C 1.136 178.717 177.584 -0.005 0.000 1.466 389 A CA 0.068 52.103 52.037 -0.004 0.000 1.101 389 A CB -0.405 18.590 19.000 -0.008 0.000 1.065 389 A HN 0.342 nan 8.150 nan 0.000 0.643 390 I N -2.285 118.284 120.570 -0.003 0.000 3.639 390 I HA 0.066 4.236 4.170 0.000 0.000 0.265 390 I C 1.671 177.788 176.117 -0.000 0.000 1.087 390 I CA 0.601 61.899 61.300 -0.003 0.000 1.427 390 I CB -0.507 37.489 38.000 -0.006 0.000 1.824 390 I HN 0.350 nan 8.210 nan 0.000 0.391 391 L N 0.649 121.872 121.223 0.002 0.000 2.298 391 L HA 0.441 4.782 4.340 0.000 0.000 0.209 391 L C 0.607 177.481 176.870 0.006 0.000 1.084 391 L CA 0.796 55.638 54.840 0.004 0.000 0.816 391 L CB 0.158 42.219 42.059 0.004 0.000 0.967 391 L HN 0.472 nan 8.230 nan 0.000 0.460 392 G N 0.977 109.782 108.800 0.008 0.000 3.326 392 G HA2 -0.146 3.814 3.960 0.000 0.000 0.681 392 G HA3 -0.146 3.814 3.960 0.000 0.000 0.681 392 G C -0.670 174.240 174.900 0.016 0.000 1.255 392 G CA -0.734 44.373 45.100 0.011 0.000 0.976 392 G HN -0.001 nan 8.290 nan 0.000 0.563 393 M N 2.283 121.895 119.600 0.021 0.000 3.070 393 M HA 0.390 4.870 4.480 0.000 0.000 0.275 393 M C 0.739 177.053 176.300 0.023 0.000 1.510 393 M CA 1.217 56.534 55.300 0.029 0.000 1.608 393 M CB -0.262 32.361 32.600 0.038 0.000 1.266 393 M HN 0.761 nan 8.290 nan 0.000 0.514 394 D N -0.214 120.198 120.400 0.020 0.000 1.520 394 D HA -0.116 4.524 4.640 0.000 0.000 0.776 394 D C 1.115 177.424 176.300 0.014 0.000 0.570 394 D CA 0.019 54.028 54.000 0.016 0.000 1.290 394 D CB -0.077 40.730 40.800 0.013 0.000 1.181 394 D HN 0.531 nan 8.370 nan 0.000 0.425 395 E N 0.817 121.026 120.200 0.014 0.000 2.268 395 E HA -0.012 4.338 4.350 0.000 0.000 0.195 395 E C 0.406 177.014 176.600 0.014 0.000 0.995 395 E CA 0.304 56.711 56.400 0.012 0.000 0.836 395 E CB 0.021 29.727 29.700 0.010 0.000 0.763 395 E HN 0.435 nan 8.360 nan 0.000 0.491 396 L N 2.416 123.650 121.223 0.018 0.000 2.490 396 L HA -0.022 4.318 4.340 0.000 0.000 0.274 396 L C 1.056 177.936 176.870 0.017 0.000 1.201 396 L CA -0.186 54.666 54.840 0.021 0.000 0.869 396 L CB 0.514 42.591 42.059 0.030 0.000 1.123 396 L HN 0.027 nan 8.230 nan 0.000 0.484 397 S N 1.320 117.029 115.700 0.015 0.000 2.596 397 S HA 0.064 4.534 4.470 0.000 0.000 0.260 397 S C 0.903 175.510 174.600 0.012 0.000 1.336 397 S CA -0.628 57.579 58.200 0.012 0.000 0.993 397 S CB 0.927 64.133 63.200 0.011 0.000 0.923 397 S HN 0.686 nan 8.310 nan 0.000 0.567 398 E N 1.126 121.332 120.200 0.009 0.000 2.048 398 E HA -0.257 4.093 4.350 0.000 0.000 0.202 398 E C 2.047 178.650 176.600 0.006 0.000 1.021 398 E CA 2.079 58.483 56.400 0.007 0.000 0.825 398 E CB -0.330 29.373 29.700 0.005 0.000 0.756 398 E HN 0.801 nan 8.360 nan 0.000 0.454 399 E N 0.627 120.831 120.200 0.006 0.000 2.097 399 E HA -0.221 4.129 4.350 0.000 0.000 0.196 399 E C 1.837 178.442 176.600 0.009 0.000 1.000 399 E CA 1.400 57.803 56.400 0.005 0.000 0.804 399 E CB -0.107 29.598 29.700 0.007 0.000 0.740 399 E HN 0.274 nan 8.360 nan 0.000 0.454 400 D N 0.619 121.028 120.400 0.016 0.000 2.144 400 D HA -0.116 4.524 4.640 0.000 0.000 0.200 400 D C 1.669 177.984 176.300 0.025 0.000 0.978 400 D CA 1.069 55.085 54.000 0.027 0.000 0.833 400 D CB -0.121 40.698 40.800 0.032 0.000 0.961 400 D HN 0.137 nan 8.370 nan 0.000 0.470 401 K N -0.119 120.291 120.400 0.015 0.000 2.217 401 K HA -0.038 4.282 4.320 0.000 0.000 0.202 401 K C 1.844 178.436 176.600 -0.012 0.000 1.051 401 K CA 0.336 56.628 56.287 0.008 0.000 0.952 401 K CB 0.093 32.598 32.500 0.009 0.000 0.736 401 K HN 0.043 nan 8.250 nan 0.000 0.453 402 L N 0.933 122.148 121.223 -0.013 0.000 2.095 402 L HA -0.121 4.219 4.340 0.000 0.000 0.204 402 L C 2.617 179.457 176.870 -0.049 0.000 1.080 402 L CA 1.806 56.630 54.840 -0.027 0.000 0.759 402 L CB -0.982 41.067 42.059 -0.017 0.000 0.914 402 L HN 0.305 nan 8.230 nan 0.000 0.439 403 T N -4.198 110.336 114.554 -0.034 0.000 2.788 403 T HA -0.139 4.211 4.350 0.000 0.000 0.268 403 T C 1.922 176.549 174.700 -0.121 0.000 1.044 403 T CA 1.319 63.394 62.100 -0.042 0.000 1.139 403 T CB -0.898 67.977 68.868 0.011 0.000 0.867 403 T HN 0.050 nan 8.240 nan 0.000 0.454 404 V N 2.861 122.707 119.914 -0.113 0.000 2.233 404 V HA -0.215 3.905 4.120 0.000 0.000 0.247 404 V C 3.243 179.093 176.094 -0.406 0.000 1.050 404 V CA 2.330 64.460 62.300 -0.284 0.000 1.010 404 V CB -1.194 30.602 31.823 -0.045 0.000 0.637 404 V HN 0.788 nan 8.190 nan 0.000 0.444 405 S N 0.712 116.290 115.700 -0.203 0.000 2.353 405 S HA -0.287 4.183 4.470 0.000 0.000 0.222 405 S C 2.036 176.519 174.600 -0.195 0.000 1.035 405 S CA 1.707 59.809 58.200 -0.163 0.000 1.025 405 S CB -0.643 62.508 63.200 -0.081 0.000 0.902 405 S HN 0.543 nan 8.310 nan 0.000 0.440 406 R N 1.845 122.240 120.500 -0.175 0.000 2.083 406 R HA -0.018 4.322 4.340 0.000 0.000 0.237 406 R C 2.826 179.009 176.300 -0.195 0.000 1.137 406 R CA 1.433 57.426 56.100 -0.178 0.000 0.951 406 R CB -0.976 29.251 30.300 -0.121 0.000 0.851 406 R HN 0.580 nan 8.270 nan 0.000 0.434 407 A N 1.277 123.958 122.820 -0.232 0.000 1.940 407 A HA -0.188 4.132 4.320 0.000 0.000 0.219 407 A C 2.106 179.551 177.584 -0.231 0.000 1.176 407 A CA 1.372 53.279 52.037 -0.216 0.000 0.631 407 A CB -0.384 18.440 19.000 -0.293 0.000 0.814 407 A HN 0.251 nan 8.150 nan 0.000 0.446 408 R N -0.358 119.920 120.500 -0.370 0.000 2.092 408 R HA -0.069 4.271 4.340 0.000 0.000 0.231 408 R C 2.164 178.419 176.300 -0.075 0.000 1.119 408 R CA 1.488 57.467 56.100 -0.202 0.000 0.970 408 R CB -0.247 29.925 30.300 -0.213 0.000 0.864 408 R HN 0.518 nan 8.270 nan 0.000 0.440 409 K N 0.589 120.906 120.400 -0.140 0.000 2.025 409 K HA -0.074 4.246 4.320 0.000 0.000 0.207 409 K C 2.095 178.583 176.600 -0.187 0.000 1.049 409 K CA 1.234 57.395 56.287 -0.211 0.000 0.933 409 K CB -0.107 32.072 32.500 -0.535 0.000 0.714 409 K HN 0.126 nan 8.250 nan 0.000 0.438 410 I N 1.241 121.738 120.570 -0.121 0.000 2.179 410 I HA -0.312 3.858 4.170 0.000 0.000 0.242 410 I C 2.844 179.105 176.117 0.241 0.000 1.088 410 I CA 1.268 62.629 61.300 0.102 0.000 1.357 410 I CB -0.312 37.796 38.000 0.180 0.000 1.051 410 I HN 0.304 nan 8.210 nan 0.000 0.409 411 Q N 1.151 121.039 119.800 0.147 0.000 2.112 411 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 411 Q C 2.343 178.456 176.000 0.189 0.000 0.987 411 Q CA 1.872 57.770 55.803 0.160 0.000 0.858 411 Q CB 0.032 28.848 28.738 0.130 0.000 0.905 411 Q HN 0.440 nan 8.270 nan 0.000 0.420 412 R N -0.888 119.731 120.500 0.200 0.000 2.090 412 R HA -0.075 4.265 4.340 0.000 0.000 0.228 412 R C 1.968 178.455 176.300 0.312 0.000 1.110 412 R CA 0.958 57.229 56.100 0.285 0.000 0.973 412 R CB -0.246 30.234 30.300 0.300 0.000 0.869 412 R HN 0.222 nan 8.270 nan 0.000 0.440 413 F N 1.295 121.292 119.950 0.077 0.000 2.722 413 F HA 0.016 4.544 4.527 0.000 0.000 0.298 413 F C 1.370 177.243 175.800 0.122 0.000 1.175 413 F CA 0.689 58.668 58.000 -0.034 0.000 1.462 413 F CB 0.023 38.776 39.000 -0.413 0.000 1.111 413 F HN -0.057 nan 8.300 nan 0.000 0.592 414 L N -0.712 120.641 121.223 0.217 0.000 2.341 414 L HA 0.013 4.353 4.340 0.000 0.000 0.214 414 L C 1.369 178.258 176.870 0.033 0.000 1.115 414 L CA 0.331 55.279 54.840 0.181 0.000 0.820 414 L CB -0.638 41.522 42.059 0.167 0.000 0.944 414 L HN 0.071 nan 8.230 nan 0.000 0.452 415 S N -0.053 115.656 115.700 0.014 0.000 2.565 415 S HA 0.289 4.759 4.470 0.000 0.000 0.276 415 S C -0.358 174.148 174.600 -0.157 0.000 1.326 415 S CA -0.498 57.656 58.200 -0.077 0.000 1.045 415 S CB 1.717 64.867 63.200 -0.083 0.000 0.918 415 S HN 0.268 nan 8.310 nan 0.000 0.505 416 Q N 1.843 121.525 119.800 -0.197 0.000 2.284 416 Q HA 0.399 4.739 4.340 0.000 0.000 0.269 416 Q C -2.988 172.896 176.000 -0.193 0.000 1.026 416 Q CA -2.328 53.390 55.803 -0.141 0.000 0.831 416 Q CB 2.368 31.111 28.738 0.009 0.000 1.322 416 Q HN 0.532 nan 8.270 nan 0.000 0.419 417 P HA 0.101 nan 4.420 nan 0.000 0.271 417 P C -0.957 176.459 177.300 0.194 0.000 1.233 417 P CA 0.027 63.092 63.100 -0.057 0.000 0.764 417 P CB 0.185 31.856 31.700 -0.049 0.000 0.825 418 F N 2.106 122.064 119.950 0.013 0.000 2.375 418 F HA 0.219 4.746 4.527 0.000 0.000 0.333 418 F C 2.130 177.956 175.800 0.044 0.000 1.104 418 F CA -0.806 57.213 58.000 0.032 0.000 1.149 418 F CB 0.446 39.474 39.000 0.047 0.000 1.190 418 F HN 0.380 nan 8.300 nan 0.000 0.533 419 Q N 1.327 121.249 119.800 0.203 0.000 2.226 419 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 419 Q C 1.944 178.018 176.000 0.124 0.000 0.975 419 Q CA 1.059 56.931 55.803 0.116 0.000 0.866 419 Q CB -0.072 28.698 28.738 0.053 0.000 0.915 419 Q HN 0.531 nan 8.270 nan 0.000 0.440 420 V N 0.635 120.648 119.914 0.165 0.000 2.626 420 V HA -0.200 3.920 4.120 0.000 0.000 0.252 420 V C 2.014 178.282 176.094 0.291 0.000 1.067 420 V CA 1.656 64.070 62.300 0.190 0.000 1.081 420 V CB -0.658 31.280 31.823 0.193 0.000 0.686 420 V HN 0.323 nan 8.190 nan 0.000 0.468 421 A N -0.814 122.174 122.820 0.280 0.000 2.238 421 A HA -0.019 4.301 4.320 0.000 0.000 0.208 421 A C 2.054 179.773 177.584 0.225 0.000 1.177 421 A CA 0.516 52.734 52.037 0.302 0.000 0.804 421 A CB -0.321 18.785 19.000 0.177 0.000 0.823 421 A HN 0.587 nan 8.150 nan 0.000 0.482 422 E N -0.075 120.204 120.200 0.131 0.000 2.051 422 E HA -0.115 4.235 4.350 0.000 0.000 0.192 422 E C 0.792 177.357 176.600 -0.058 0.000 0.991 422 E CA 1.455 57.880 56.400 0.041 0.000 0.799 422 E CB -0.137 29.573 29.700 0.017 0.000 0.748 422 E HN 0.395 nan 8.360 nan 0.000 0.449 423 V N 1.287 121.093 119.914 -0.180 0.000 3.513 423 V HA -0.033 4.087 4.120 0.000 0.000 0.311 423 V C 0.248 175.868 176.094 -0.789 0.000 1.218 423 V CA 0.911 62.937 62.300 -0.458 0.000 1.266 423 V CB -0.996 30.481 31.823 -0.577 0.000 1.074 423 V HN 0.163 nan 8.190 nan 0.000 0.421 424 F N -0.592 119.347 119.950 -0.019 0.000 1.811 424 F HA 0.040 4.567 4.527 0.000 0.000 0.232 424 F C 2.354 178.135 175.800 -0.032 0.000 1.232 424 F CA 0.776 58.763 58.000 -0.022 0.000 1.312 424 F CB -0.558 38.433 39.000 -0.015 0.000 1.880 424 F HN 0.078 nan 8.300 nan 0.000 0.287 425 T N -1.320 113.361 114.554 0.211 0.000 3.118 425 T HA 0.283 4.633 4.350 0.000 0.000 0.260 425 T C 1.512 176.134 174.700 -0.129 0.000 1.139 425 T CA 0.747 62.924 62.100 0.129 0.000 1.085 425 T CB -0.665 68.381 68.868 0.296 0.000 0.934 425 T HN 0.910 nan 8.240 nan 0.000 0.518 426 G N 1.249 109.973 108.800 -0.126 0.000 2.314 426 G HA2 -0.209 3.751 3.960 0.000 0.000 0.292 426 G HA3 -0.209 3.751 3.960 0.000 0.000 0.292 426 G C -0.358 174.280 174.900 -0.436 0.000 1.059 426 G CA 0.192 45.141 45.100 -0.251 0.000 0.982 426 G HN 0.847 nan 8.290 nan 0.000 0.505 427 H N -1.855 117.219 119.070 0.006 0.000 2.679 427 H HA 0.537 5.093 4.556 0.000 0.000 0.360 427 H C -0.030 175.302 175.328 0.007 0.000 1.105 427 H CA -1.109 54.940 56.048 0.001 0.000 1.196 427 H CB 1.725 31.481 29.762 -0.009 0.000 1.636 427 H HN 0.252 nan 8.280 nan 0.000 0.531 428 L N 2.425 123.721 121.223 0.122 0.000 2.462 428 L HA 0.315 4.655 4.340 0.000 0.000 0.272 428 L C 0.722 177.641 176.870 0.083 0.000 1.166 428 L CA 0.356 55.240 54.840 0.073 0.000 0.880 428 L CB 0.195 42.283 42.059 0.048 0.000 1.142 428 L HN 0.822 nan 8.230 nan 0.000 0.473 429 G N 4.366 113.215 108.800 0.081 0.000 2.503 429 G HA2 0.363 4.323 3.960 0.000 0.000 0.257 429 G HA3 0.363 4.323 3.960 0.000 0.000 0.257 429 G C -0.587 174.357 174.900 0.074 0.000 1.214 429 G CA -0.622 44.538 45.100 0.100 0.000 0.839 429 G HN 0.538 nan 8.290 nan 0.000 0.559 430 K N 0.654 121.105 120.400 0.086 0.000 2.267 430 K HA 0.450 4.770 4.320 0.000 0.000 0.246 430 K C -1.153 175.480 176.600 0.054 0.000 0.954 430 K CA -1.065 55.256 56.287 0.056 0.000 0.824 430 K CB 2.499 35.023 32.500 0.041 0.000 1.167 430 K HN 0.259 nan 8.250 nan 0.000 0.431 431 L N 3.162 124.402 121.223 0.028 0.000 2.457 431 L HA 0.268 4.608 4.340 0.000 0.000 0.252 431 L C -1.147 175.730 176.870 0.013 0.000 1.132 431 L CA -0.747 54.100 54.840 0.013 0.000 0.938 431 L CB 0.825 42.882 42.059 -0.002 0.000 1.246 431 L HN 0.239 nan 8.230 nan 0.000 0.476 432 V N 6.722 126.646 119.914 0.017 0.000 2.439 432 V HA 0.267 4.387 4.120 0.000 0.000 0.271 432 V C -1.654 174.450 176.094 0.018 0.000 1.040 432 V CA -1.049 61.262 62.300 0.018 0.000 1.002 432 V CB 0.690 32.517 31.823 0.007 0.000 1.000 432 V HN 0.577 nan 8.190 nan 0.000 0.477 433 P HA 0.068 nan 4.420 nan 0.000 0.272 433 P C 0.807 178.123 177.300 0.027 0.000 1.223 433 P CA -0.445 62.667 63.100 0.019 0.000 0.784 433 P CB 1.305 33.015 31.700 0.016 0.000 0.923 434 L N 3.397 124.637 121.223 0.027 0.000 2.051 434 L HA -0.234 4.106 4.340 0.000 0.000 0.214 434 L C 2.350 179.225 176.870 0.009 0.000 1.076 434 L CA 2.111 56.962 54.840 0.017 0.000 0.758 434 L CB -1.098 40.991 42.059 0.050 0.000 0.890 434 L HN 0.339 nan 8.230 nan 0.000 0.433 435 K N -0.538 119.880 120.400 0.030 0.000 2.009 435 K HA -0.208 4.112 4.320 0.000 0.000 0.210 435 K C 1.972 178.604 176.600 0.055 0.000 1.049 435 K CA 2.064 58.374 56.287 0.038 0.000 0.929 435 K CB -0.328 32.197 32.500 0.041 0.000 0.714 435 K HN 0.494 nan 8.250 nan 0.000 0.440 436 E N 0.106 120.345 120.200 0.065 0.000 2.204 436 E HA -0.114 4.236 4.350 0.000 0.000 0.194 436 E C 1.971 178.659 176.600 0.146 0.000 0.989 436 E CA 1.148 57.606 56.400 0.097 0.000 0.824 436 E CB -0.034 29.718 29.700 0.087 0.000 0.756 436 E HN 0.307 nan 8.360 nan 0.000 0.477 437 T N 1.647 116.273 114.554 0.120 0.000 2.708 437 T HA -0.122 4.228 4.350 0.000 0.000 0.266 437 T C 1.897 176.756 174.700 0.265 0.000 1.037 437 T CA 0.767 62.981 62.100 0.189 0.000 1.146 437 T CB -0.020 68.888 68.868 0.067 0.000 0.865 437 T HN 0.057 nan 8.240 nan 0.000 0.435 438 I N 1.582 122.202 120.570 0.084 0.000 2.113 438 I HA -0.114 4.056 4.170 0.000 0.000 0.238 438 I C 2.312 178.519 176.117 0.151 0.000 1.070 438 I CA 1.542 62.869 61.300 0.045 0.000 1.332 438 I CB -1.150 36.816 38.000 -0.058 0.000 1.044 438 I HN 0.284 nan 8.210 nan 0.000 0.402 439 K N 0.801 121.278 120.400 0.129 0.000 2.044 439 K HA -0.174 4.146 4.320 0.000 0.000 0.210 439 K C 2.187 178.887 176.600 0.167 0.000 1.049 439 K CA 1.623 57.986 56.287 0.128 0.000 0.927 439 K CB -0.715 31.848 32.500 0.106 0.000 0.713 439 K HN 0.474 nan 8.250 nan 0.000 0.443 440 G N 1.169 110.103 108.800 0.224 0.000 2.545 440 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 440 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 440 G C 1.272 176.222 174.900 0.084 0.000 1.218 440 G CA 1.031 46.247 45.100 0.193 0.000 0.787 440 G HN 0.167 nan 8.290 nan 0.000 0.571 441 F N 0.855 120.941 119.950 0.227 0.000 2.216 441 F HA -0.011 4.516 4.527 0.000 0.000 0.300 441 F C 2.882 178.707 175.800 0.041 0.000 1.085 441 F CA 1.471 59.547 58.000 0.126 0.000 1.326 441 F CB -0.386 38.690 39.000 0.127 0.000 1.027 441 F HN 0.202 nan 8.300 nan 0.000 0.497 442 Q N 0.316 120.252 119.800 0.227 0.000 2.096 442 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 442 Q C 2.092 178.137 176.000 0.076 0.000 0.982 442 Q CA 1.869 57.747 55.803 0.125 0.000 0.850 442 Q CB -0.100 28.701 28.738 0.105 0.000 0.901 442 Q HN 0.512 nan 8.270 nan 0.000 0.422 443 Q N -0.329 119.519 119.800 0.079 0.000 2.123 443 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 443 Q C 2.113 178.127 176.000 0.023 0.000 0.966 443 Q CA 0.936 56.769 55.803 0.050 0.000 0.845 443 Q CB 0.078 28.913 28.738 0.162 0.000 0.907 443 Q HN 0.427 nan 8.270 nan 0.000 0.439 444 I N 0.946 121.514 120.570 -0.004 0.000 2.163 444 I HA -0.267 3.903 4.170 0.000 0.000 0.243 444 I C 2.289 178.363 176.117 -0.071 0.000 1.085 444 I CA 1.479 62.709 61.300 -0.116 0.000 1.347 444 I CB -1.135 36.679 38.000 -0.309 0.000 1.044 444 I HN 0.265 nan 8.210 nan 0.000 0.408 445 L N 0.727 121.942 121.223 -0.015 0.000 2.083 445 L HA -0.169 4.171 4.340 0.000 0.000 0.209 445 L C 2.711 179.573 176.870 -0.014 0.000 1.083 445 L CA 1.323 56.161 54.840 -0.003 0.000 0.752 445 L CB -0.648 41.429 42.059 0.031 0.000 0.899 445 L HN 0.199 nan 8.230 nan 0.000 0.433 446 A N -0.423 122.388 122.820 -0.015 0.000 2.067 446 A HA 0.051 4.371 4.320 0.000 0.000 0.219 446 A C 1.862 179.421 177.584 -0.042 0.000 1.158 446 A CA 1.148 53.169 52.037 -0.026 0.000 0.661 446 A CB -0.672 18.309 19.000 -0.033 0.000 0.801 446 A HN 0.576 nan 8.150 nan 0.000 0.452 447 G N -0.963 107.806 108.800 -0.052 0.000 2.136 447 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 447 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 447 G C 0.443 175.302 174.900 -0.068 0.000 0.989 447 G CA 0.665 45.734 45.100 -0.051 0.000 0.682 447 G HN 0.607 nan 8.290 nan 0.000 0.522 448 E N -1.168 118.941 120.200 -0.152 0.000 2.265 448 E HA -0.071 4.279 4.350 0.000 0.000 0.196 448 E C 1.076 177.454 176.600 -0.370 0.000 0.996 448 E CA 1.066 57.291 56.400 -0.291 0.000 0.832 448 E CB -0.075 29.337 29.700 -0.480 0.000 0.756 448 E HN 0.754 nan 8.360 nan 0.000 0.491 449 Y N 0.173 120.440 120.300 -0.055 0.000 2.636 449 Y HA 0.141 4.691 4.550 0.000 0.000 0.260 449 Y C -0.229 175.458 175.900 -0.354 0.000 1.177 449 Y CA -0.586 57.362 58.100 -0.252 0.000 1.209 449 Y CB 0.414 38.840 38.460 -0.056 0.000 1.166 449 Y HN -0.178 nan 8.280 nan 0.000 0.531 450 D N 1.659 122.045 120.400 -0.023 0.000 2.489 450 D HA 0.039 4.679 4.640 0.000 0.000 0.237 450 D C 0.991 177.366 176.300 0.125 0.000 1.212 450 D CA 0.725 54.740 54.000 0.024 0.000 1.058 450 D CB -0.603 40.220 40.800 0.037 0.000 1.098 450 D HN 0.631 nan 8.370 nan 0.000 0.509 451 H N -0.303 118.824 119.070 0.095 0.000 2.100 451 H HA 0.009 4.565 4.556 0.000 0.000 0.144 451 H C -0.750 174.620 175.328 0.070 0.000 1.025 451 H CA -0.252 55.834 56.048 0.064 0.000 0.568 451 H CB -0.898 28.890 29.762 0.043 0.000 0.881 451 H HN 0.122 nan 8.280 nan 0.000 0.374 452 L N 3.773 124.916 121.223 -0.134 0.000 2.331 452 L HA 0.544 4.884 4.340 0.000 0.000 0.275 452 L C -2.096 174.758 176.870 -0.028 0.000 1.022 452 L CA -1.983 52.799 54.840 -0.097 0.000 0.812 452 L CB 1.792 43.705 42.059 -0.243 0.000 1.257 452 L HN -0.082 nan 8.230 nan 0.000 0.435 453 P HA 0.079 nan 4.420 nan 0.000 0.271 453 P C -0.155 177.132 177.300 -0.021 0.000 1.218 453 P CA -0.197 62.881 63.100 -0.038 0.000 0.780 453 P CB 0.997 32.661 31.700 -0.060 0.000 0.901 454 E N 0.865 121.111 120.200 0.077 0.000 2.118 454 E HA -0.230 4.120 4.350 0.000 0.000 0.195 454 E C 1.850 178.529 176.600 0.132 0.000 0.992 454 E CA 0.910 57.423 56.400 0.188 0.000 0.804 454 E CB -0.107 29.650 29.700 0.096 0.000 0.741 454 E HN 0.499 nan 8.360 nan 0.000 0.458 455 Q N 0.500 120.313 119.800 0.022 0.000 2.234 455 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 455 Q C 2.049 178.046 176.000 -0.006 0.000 0.980 455 Q CA 1.302 57.116 55.803 0.018 0.000 0.869 455 Q CB -0.096 28.631 28.738 -0.019 0.000 0.912 455 Q HN 0.277 nan 8.270 nan 0.000 0.436 456 A N -0.373 122.331 122.820 -0.193 0.000 1.972 456 A HA -0.128 4.192 4.320 0.000 0.000 0.219 456 A C 1.144 178.475 177.584 -0.422 0.000 1.169 456 A CA 0.933 52.732 52.037 -0.397 0.000 0.635 456 A CB -0.584 18.001 19.000 -0.692 0.000 0.810 456 A HN 0.335 nan 8.150 nan 0.000 0.446 457 F N -1.845 118.090 119.950 -0.026 0.000 2.701 457 F HA 0.282 4.809 4.527 0.000 0.000 0.295 457 F C 0.176 176.083 175.800 0.178 0.000 1.165 457 F CA -0.516 57.493 58.000 0.015 0.000 1.399 457 F CB -0.506 38.438 39.000 -0.094 0.000 0.996 457 F HN 0.280 nan 8.300 nan 0.000 0.513 458 Y N 0.809 121.171 120.300 0.103 0.000 2.352 458 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 458 Y C 0.308 176.219 175.900 0.018 0.000 0.992 458 Y CA -2.193 55.950 58.100 0.072 0.000 1.100 458 Y CB 0.624 39.104 38.460 0.034 0.000 1.192 458 Y HN 0.119 nan 8.280 nan 0.000 0.458 459 M N 6.079 125.317 119.600 -0.602 0.000 2.516 459 M HA -0.148 4.332 4.480 0.000 0.000 0.183 459 M C -1.205 174.946 176.300 -0.248 0.000 0.928 459 M CA 1.015 55.984 55.300 -0.551 0.000 0.573 459 M CB -2.731 29.376 32.600 -0.821 0.000 1.126 459 M HN 0.453 nan 8.290 nan 0.000 0.859 460 V N -2.800 117.047 119.914 -0.112 0.000 3.141 460 V HA 1.094 5.214 4.120 0.000 0.000 0.312 460 V C 0.589 176.672 176.094 -0.018 0.000 1.157 460 V CA -0.199 62.088 62.300 -0.022 0.000 1.041 460 V CB 1.748 33.615 31.823 0.074 0.000 1.071 460 V HN 0.466 nan 8.190 nan 0.000 0.441 461 G N -0.141 108.671 108.800 0.020 0.000 3.223 461 G HA2 0.534 4.494 3.960 0.000 0.000 0.198 461 G HA3 0.534 4.494 3.960 0.000 0.000 0.198 461 G C -2.570 172.374 174.900 0.073 0.000 1.980 461 G CA -0.838 44.267 45.100 0.007 0.000 0.828 461 G HN 0.669 nan 8.290 nan 0.000 0.680 462 P HA 0.124 nan 4.420 nan 0.000 0.269 462 P C 0.777 178.202 177.300 0.208 0.000 1.215 462 P CA -0.403 62.788 63.100 0.152 0.000 0.780 462 P CB 0.976 32.727 31.700 0.086 0.000 0.898 463 I N 2.445 123.150 120.570 0.226 0.000 2.315 463 I HA -0.283 3.887 4.170 0.000 0.000 0.251 463 I C 1.593 177.630 176.117 -0.133 0.000 1.125 463 I CA 1.903 63.159 61.300 -0.074 0.000 1.392 463 I CB -0.555 37.307 38.000 -0.230 0.000 1.065 463 I HN 0.319 nan 8.210 nan 0.000 0.424 464 E N 0.712 120.898 120.200 -0.023 0.000 2.085 464 E HA -0.244 4.106 4.350 0.000 0.000 0.194 464 E C 2.133 178.705 176.600 -0.047 0.000 0.994 464 E CA 1.752 58.140 56.400 -0.019 0.000 0.801 464 E CB -0.302 29.412 29.700 0.023 0.000 0.743 464 E HN 0.611 nan 8.360 nan 0.000 0.453 465 E N 0.010 120.197 120.200 -0.022 0.000 2.110 465 E HA -0.166 4.184 4.350 0.000 0.000 0.193 465 E C 2.043 178.592 176.600 -0.085 0.000 0.988 465 E CA 0.916 57.298 56.400 -0.029 0.000 0.804 465 E CB -0.174 29.529 29.700 0.004 0.000 0.745 465 E HN 0.284 nan 8.360 nan 0.000 0.458 466 A N 1.085 123.828 122.820 -0.128 0.000 1.933 466 A HA -0.141 4.179 4.320 0.000 0.000 0.218 466 A C 2.519 179.870 177.584 -0.388 0.000 1.175 466 A CA 1.150 53.017 52.037 -0.284 0.000 0.628 466 A CB -0.613 18.165 19.000 -0.370 0.000 0.814 466 A HN 0.106 nan 8.150 nan 0.000 0.444 467 V N -0.053 119.667 119.914 -0.323 0.000 2.261 467 V HA -0.259 3.861 4.120 0.000 0.000 0.246 467 V C 3.064 179.075 176.094 -0.138 0.000 1.047 467 V CA 1.994 64.156 62.300 -0.231 0.000 1.015 467 V CB -1.431 30.335 31.823 -0.094 0.000 0.642 467 V HN 0.606 nan 8.190 nan 0.000 0.446 468 A N -0.127 122.635 122.820 -0.097 0.000 1.908 468 A HA -0.304 4.016 4.320 0.000 0.000 0.218 468 A C 2.360 179.899 177.584 -0.075 0.000 1.181 468 A CA 2.382 54.382 52.037 -0.060 0.000 0.627 468 A CB -0.565 18.412 19.000 -0.039 0.000 0.818 468 A HN 0.545 nan 8.150 nan 0.000 0.445 469 K N -0.378 119.958 120.400 -0.106 0.000 2.097 469 K HA -0.100 4.220 4.320 0.000 0.000 0.206 469 K C 2.138 178.665 176.600 -0.121 0.000 1.049 469 K CA 1.216 57.441 56.287 -0.102 0.000 0.933 469 K CB -0.340 32.090 32.500 -0.118 0.000 0.717 469 K HN 0.379 nan 8.250 nan 0.000 0.442 470 A N 1.675 124.386 122.820 -0.181 0.000 1.908 470 A HA -0.207 4.113 4.320 0.000 0.000 0.218 470 A C 1.632 179.165 177.584 -0.086 0.000 1.181 470 A CA 2.063 53.996 52.037 -0.173 0.000 0.627 470 A CB -0.587 18.274 19.000 -0.232 0.000 0.818 470 A HN 0.407 nan 8.150 nan 0.000 0.445 471 D N -0.131 120.231 120.400 -0.063 0.000 2.144 471 D HA -0.122 4.518 4.640 0.000 0.000 0.199 471 D C 1.871 178.155 176.300 -0.028 0.000 0.984 471 D CA 1.394 55.376 54.000 -0.030 0.000 0.834 471 D CB -0.299 40.489 40.800 -0.019 0.000 0.955 471 D HN 0.526 nan 8.370 nan 0.000 0.465 472 K N 0.211 120.590 120.400 -0.035 0.000 2.148 472 K HA -0.000 4.320 4.320 0.000 0.000 0.204 472 K C 2.217 178.804 176.600 -0.023 0.000 1.050 472 K CA 0.472 56.745 56.287 -0.024 0.000 0.942 472 K CB -0.014 32.473 32.500 -0.023 0.000 0.724 472 K HN 0.165 nan 8.250 nan 0.000 0.446 473 L N 0.630 121.832 121.223 -0.035 0.000 2.313 473 L HA 0.009 4.349 4.340 0.000 0.000 0.214 473 L C 0.886 177.742 176.870 -0.022 0.000 1.119 473 L CA 0.193 55.015 54.840 -0.030 0.000 0.809 473 L CB -0.668 41.362 42.059 -0.048 0.000 0.933 473 L HN 0.198 nan 8.230 nan 0.000 0.449 474 A N 0.000 122.807 122.820 -0.021 0.000 2.254 474 A HA 0.000 4.320 4.320 0.000 0.000 0.244 474 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 474 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486