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 2jj1_1_L DATA FIRST_RESID 9 DATA SEQUENCE TTGRIVAVIG AVVDVQFDEG LPPILNALEV QGRETRLVLE VAQHLGESTV DATA SEQUENCE RTIAMDGTEG LVRGQKVLDS GAPIRIPVGP ETLGRIMNVI GEPIDERGPI DATA SEQUENCE KTKQFAAIHA EAPEFVEMSV EQEILVTGIK VVDLLAPYAK GGKIGLFGGA DATA SEQUENCE GVGKTVLIME LINNVAKAHG GYSVFAGVGE RTREGNDLYH EMIESGVINL DATA SEQUENCE KDATSKVALV YGQMNEPPGA RARVALTGLT VAEYFRDQEG QDVLLFIDNI DATA SEQUENCE FRFTQAGSEV SALLGRIPSA VGYQPTLATD MGTMQERITT TKKGSITSVQ DATA SEQUENCE AIYVPADDLT DPAPATTFAH LDATTVLSRA IAELGIYPAV DPLDSTSRIM DATA SEQUENCE DPNIVGSEHY DVARGVQKIL QDYKSLQDII AILGMDELSE EDKLTVSRAR DATA SEQUENCE KIQRFLSQPF QVAEVFTGHL GKLVPLKETI KGFQQILAGE YDHLPEQAFY DATA SEQUENCE MVGPIEEAVA KADKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.823 174.700 0.205 0.000 1.109 9 T CA 0.000 62.167 62.100 0.111 0.000 1.349 9 T CB 0.000 68.932 68.868 0.107 0.000 0.612 10 T N 0.611 115.273 114.554 0.180 0.000 2.840 10 T HA 0.752 5.102 4.350 0.000 0.000 0.287 10 T C 0.224 174.851 174.700 -0.122 0.000 0.991 10 T CA -0.194 61.950 62.100 0.074 0.000 0.964 10 T CB 1.158 70.031 68.868 0.008 0.000 0.954 10 T HN 1.077 nan 8.240 nan 0.000 0.438 11 G N 2.174 110.634 108.800 -0.567 0.000 2.597 11 G HA2 0.755 4.715 3.960 0.000 0.000 0.317 11 G HA3 0.755 4.715 3.960 0.000 0.000 0.317 11 G C -1.055 173.488 174.900 -0.595 0.000 1.230 11 G CA -0.905 43.544 45.100 -1.085 0.000 0.996 11 G HN 0.590 nan 8.290 nan 0.000 0.490 12 R N -0.350 119.871 120.500 -0.466 0.000 2.534 12 R HA 0.355 4.695 4.340 0.000 0.000 0.301 12 R C -0.349 175.828 176.300 -0.205 0.000 0.961 12 R CA -0.775 55.173 56.100 -0.252 0.000 0.871 12 R CB 2.450 32.649 30.300 -0.169 0.000 1.170 12 R HN 0.390 nan 8.270 nan 0.000 0.446 13 I N 3.689 124.175 120.570 -0.139 0.000 2.752 13 I HA -0.136 4.034 4.170 0.000 0.000 0.286 13 I C 1.554 177.629 176.117 -0.071 0.000 1.180 13 I CA 0.283 61.529 61.300 -0.089 0.000 1.404 13 I CB 0.687 38.651 38.000 -0.059 0.000 1.389 13 I HN 0.582 nan 8.210 nan 0.000 0.549 14 V N 3.458 123.337 119.914 -0.058 0.000 3.431 14 V HA 0.513 4.633 4.120 0.000 0.000 0.253 14 V C 0.682 176.760 176.094 -0.026 0.000 1.184 14 V CA 0.480 62.755 62.300 -0.041 0.000 1.104 14 V CB 0.073 31.873 31.823 -0.038 0.000 0.799 14 V HN 0.719 nan 8.190 nan 0.000 0.462 15 A N -0.005 122.802 122.820 -0.021 0.000 2.465 15 A HA 0.766 5.086 4.320 0.000 0.000 0.292 15 A C -1.191 176.388 177.584 -0.009 0.000 1.041 15 A CA -0.340 51.689 52.037 -0.012 0.000 0.718 15 A CB 2.041 21.037 19.000 -0.007 0.000 1.266 15 A HN 0.389 nan 8.150 nan 0.000 0.403 16 V N 3.518 123.427 119.914 -0.009 0.000 2.376 16 V HA 0.494 4.614 4.120 0.000 0.000 0.287 16 V C -0.613 175.479 176.094 -0.004 0.000 1.015 16 V CA -0.063 62.233 62.300 -0.006 0.000 0.834 16 V CB 1.098 32.916 31.823 -0.008 0.000 1.001 16 V HN 0.714 nan 8.190 nan 0.000 0.428 17 I N 4.763 125.331 120.570 -0.002 0.000 2.521 17 I HA 0.598 4.768 4.170 0.000 0.000 0.277 17 I C 1.060 177.176 176.117 -0.002 0.000 1.054 17 I CA -0.068 61.230 61.300 -0.002 0.000 1.117 17 I CB 1.259 39.258 38.000 -0.002 0.000 1.217 17 I HN 0.817 nan 8.210 nan 0.000 0.469 18 G N 4.514 113.312 108.800 -0.003 0.000 2.611 18 G HA2 -0.372 3.588 3.960 0.000 0.000 0.301 18 G HA3 -0.372 3.588 3.960 0.000 0.000 0.301 18 G C 0.890 175.789 174.900 -0.001 0.000 1.233 18 G CA 0.483 45.581 45.100 -0.003 0.000 0.993 18 G HN 0.825 nan 8.290 nan 0.000 0.553 19 A N -0.646 122.173 122.820 -0.002 0.000 2.252 19 A HA 0.539 4.859 4.320 0.000 0.000 0.207 19 A C 0.854 178.440 177.584 0.004 0.000 1.194 19 A CA 1.525 53.562 52.037 0.001 0.000 0.809 19 A CB -0.163 18.836 19.000 -0.002 0.000 0.814 19 A HN 1.440 nan 8.150 nan 0.000 0.482 20 V N 0.822 120.738 119.914 0.003 0.000 2.370 20 V HA 0.403 4.523 4.120 0.000 0.000 0.283 20 V C -0.498 175.601 176.094 0.008 0.000 1.023 20 V CA -0.537 61.767 62.300 0.007 0.000 0.857 20 V CB 1.374 33.200 31.823 0.006 0.000 0.985 20 V HN 0.059 nan 8.190 nan 0.000 0.443 21 V N 3.863 123.786 119.914 0.014 0.000 2.487 21 V HA 0.487 4.607 4.120 0.000 0.000 0.298 21 V C -0.706 175.400 176.094 0.019 0.000 1.028 21 V CA -0.706 61.600 62.300 0.012 0.000 0.860 21 V CB 2.001 33.831 31.823 0.011 0.000 0.991 21 V HN 0.805 nan 8.190 nan 0.000 0.427 22 D N 3.365 123.771 120.400 0.010 0.000 2.193 22 D HA 0.575 5.215 4.640 0.000 0.000 0.244 22 D C -0.593 175.706 176.300 -0.001 0.000 1.064 22 D CA -0.074 53.935 54.000 0.015 0.000 0.845 22 D CB 2.433 43.238 40.800 0.009 0.000 1.148 22 D HN 0.277 nan 8.370 nan 0.000 0.464 23 V N 1.985 121.909 119.914 0.016 0.000 2.604 23 V HA 0.312 4.432 4.120 0.000 0.000 0.305 23 V C -0.022 176.046 176.094 -0.044 0.000 1.043 23 V CA -0.927 61.341 62.300 -0.052 0.000 0.888 23 V CB 2.050 33.842 31.823 -0.053 0.000 0.995 23 V HN 0.400 nan 8.190 nan 0.000 0.429 24 Q N 2.373 122.079 119.800 -0.157 0.000 2.241 24 Q HA 0.643 4.983 4.340 0.000 0.000 0.254 24 Q C -1.889 173.952 176.000 -0.265 0.000 0.917 24 Q CA -0.423 55.320 55.803 -0.100 0.000 0.919 24 Q CB 1.403 30.095 28.738 -0.077 0.000 1.237 24 Q HN 0.641 nan 8.270 nan 0.000 0.434 25 F N 2.025 121.942 119.950 -0.054 0.000 2.507 25 F HA 0.244 4.771 4.527 -0.000 0.000 0.325 25 F C 0.534 176.310 175.800 -0.041 0.000 1.116 25 F CA -0.692 57.280 58.000 -0.047 0.000 0.930 25 F CB 1.832 40.798 39.000 -0.057 0.000 1.146 25 F HN 0.642 nan 8.300 nan 0.000 0.447 26 D N 1.020 121.490 120.400 0.116 0.000 2.149 26 D HA -0.066 4.574 4.640 0.000 0.000 0.201 26 D C 1.260 177.602 176.300 0.069 0.000 0.972 26 D CA 1.328 55.366 54.000 0.062 0.000 0.835 26 D CB 0.419 41.236 40.800 0.028 0.000 0.966 26 D HN 0.485 nan 8.370 nan 0.000 0.476 27 E N 0.188 120.445 120.200 0.095 0.000 3.651 27 E HA 0.301 4.651 4.350 0.000 0.000 0.355 27 E C 0.904 177.525 176.600 0.035 0.000 0.603 27 E CA -0.185 56.248 56.400 0.056 0.000 1.746 27 E CB -0.906 28.823 29.700 0.048 0.000 2.323 27 E HN 0.000 nan 8.360 nan 0.000 0.497 28 G N 1.678 110.484 108.800 0.010 0.000 2.380 28 G HA2 0.399 4.359 3.960 0.000 0.000 0.262 28 G HA3 0.399 4.359 3.960 0.000 0.000 0.262 28 G C -0.080 174.737 174.900 -0.138 0.000 1.243 28 G CA -0.292 44.782 45.100 -0.044 0.000 0.865 28 G HN 0.022 nan 8.290 nan 0.000 0.513 29 L N 4.110 125.232 121.223 -0.169 0.000 2.371 29 L HA 0.279 4.619 4.340 0.000 0.000 0.272 29 L C -1.504 175.171 176.870 -0.326 0.000 1.124 29 L CA -1.653 52.982 54.840 -0.340 0.000 0.816 29 L CB 1.607 43.481 42.059 -0.308 0.000 1.129 29 L HN 0.389 nan 8.230 nan 0.000 0.448 30 P HA 0.169 nan 4.420 nan 0.000 0.271 30 P C -2.551 174.749 177.300 0.001 0.000 1.233 30 P CA -1.250 61.683 63.100 -0.278 0.000 0.764 30 P CB 0.262 31.728 31.700 -0.390 0.000 0.825 31 P HA 0.095 nan 4.420 nan 0.000 0.271 31 P C 0.567 177.867 177.300 -0.001 0.000 1.233 31 P CA -0.062 63.055 63.100 0.028 0.000 0.789 31 P CB 0.762 32.438 31.700 -0.040 0.000 0.951 32 I N 1.855 122.352 120.570 -0.122 0.000 2.815 32 I HA -0.148 4.022 4.170 0.000 0.000 0.291 32 I C 1.611 177.667 176.117 -0.101 0.000 1.209 32 I CA 0.643 61.880 61.300 -0.106 0.000 1.431 32 I CB -0.335 37.560 38.000 -0.174 0.000 1.351 32 I HN 0.436 nan 8.210 nan 0.000 0.585 33 L N 1.594 122.763 121.223 -0.091 0.000 4.800 33 L HA -0.249 4.091 4.340 0.000 0.000 0.400 33 L C 0.247 177.110 176.870 -0.012 0.000 0.857 33 L CA 0.076 54.842 54.840 -0.124 0.000 1.908 33 L CB -1.642 40.224 42.059 -0.323 0.000 1.598 33 L HN 0.687 nan 8.230 nan 0.000 0.593 34 N N 1.203 119.901 118.700 -0.004 0.000 2.441 34 N HA 0.462 5.202 4.740 0.000 0.000 0.251 34 N C 0.266 175.799 175.510 0.038 0.000 1.242 34 N CA 0.959 54.018 53.050 0.014 0.000 0.898 34 N CB 0.841 39.319 38.487 -0.015 0.000 1.100 34 N HN 0.316 nan 8.380 nan 0.000 0.443 35 A N 2.511 125.356 122.820 0.041 0.000 2.301 35 A HA 0.539 4.859 4.320 0.000 0.000 0.298 35 A C -0.454 177.160 177.584 0.051 0.000 1.185 35 A CA -0.549 51.518 52.037 0.050 0.000 0.830 35 A CB 0.159 19.186 19.000 0.045 0.000 1.112 35 A HN 0.605 nan 8.150 nan 0.000 0.508 36 L N 2.415 123.678 121.223 0.067 0.000 2.322 36 L HA 0.437 4.777 4.340 0.000 0.000 0.281 36 L C -0.350 176.560 176.870 0.067 0.000 1.014 36 L CA -0.613 54.282 54.840 0.092 0.000 0.815 36 L CB 1.761 43.902 42.059 0.136 0.000 1.247 36 L HN 0.643 nan 8.230 nan 0.000 0.421 37 E N 3.474 123.711 120.200 0.063 0.000 2.063 37 E HA 0.241 4.591 4.350 0.000 0.000 0.265 37 E C -0.686 175.932 176.600 0.030 0.000 0.919 37 E CA -0.486 55.936 56.400 0.037 0.000 0.756 37 E CB 2.197 31.912 29.700 0.024 0.000 1.120 37 E HN 0.205 nan 8.360 nan 0.000 0.414 38 V N 4.352 124.278 119.914 0.021 0.000 2.521 38 V HA -0.024 4.096 4.120 0.000 0.000 0.286 38 V C 0.745 176.839 176.094 -0.000 0.000 1.034 38 V CA -0.219 62.085 62.300 0.006 0.000 1.045 38 V CB 0.816 32.641 31.823 0.003 0.000 0.974 38 V HN 0.468 nan 8.190 nan 0.000 0.480 39 Q N 2.503 122.298 119.800 -0.008 0.000 2.249 39 Q HA 0.442 4.782 4.340 0.000 0.000 0.226 39 Q C 1.208 177.202 176.000 -0.011 0.000 0.983 39 Q CA 0.307 56.105 55.803 -0.009 0.000 0.930 39 Q CB 0.818 29.549 28.738 -0.012 0.000 1.193 39 Q HN 1.128 nan 8.270 nan 0.000 0.508 40 G N 0.981 109.775 108.800 -0.009 0.000 2.198 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 40 G C -0.111 174.785 174.900 -0.007 0.000 1.042 40 G CA 0.264 45.358 45.100 -0.009 0.000 0.791 40 G HN 0.338 nan 8.290 nan 0.000 0.502 41 R N -0.785 119.713 120.500 -0.005 0.000 2.686 41 R HA 0.387 4.727 4.340 0.000 0.000 0.286 41 R C 0.680 176.980 176.300 -0.001 0.000 0.969 41 R CA -0.931 55.168 56.100 -0.002 0.000 0.898 41 R CB 1.158 31.457 30.300 -0.001 0.000 1.183 41 R HN 0.095 nan 8.270 nan 0.000 0.456 42 E N 0.608 120.808 120.200 0.000 0.000 2.106 42 E HA -0.069 4.281 4.350 0.000 0.000 0.192 42 E C 0.872 177.474 176.600 0.003 0.000 0.984 42 E CA 1.367 57.768 56.400 0.001 0.000 0.806 42 E CB 0.084 29.785 29.700 0.002 0.000 0.750 42 E HN 0.678 nan 8.360 nan 0.000 0.458 43 T N -1.490 113.066 114.554 0.004 0.000 2.932 43 T HA 0.515 4.865 4.350 0.000 0.000 0.289 43 T C 0.111 174.815 174.700 0.006 0.000 1.039 43 T CA -0.961 61.142 62.100 0.005 0.000 1.024 43 T CB 2.006 70.879 68.868 0.007 0.000 1.090 43 T HN -0.187 nan 8.240 nan 0.000 0.496 44 R N 0.854 121.359 120.500 0.007 0.000 2.458 44 R HA 0.225 4.565 4.340 0.000 0.000 0.303 44 R C -0.791 175.515 176.300 0.011 0.000 1.013 44 R CA -0.492 55.613 56.100 0.008 0.000 1.026 44 R CB -0.049 30.256 30.300 0.009 0.000 0.948 44 R HN 0.425 nan 8.270 nan 0.000 0.417 45 L N 5.441 126.671 121.223 0.011 0.000 2.313 45 L HA 0.257 4.597 4.340 0.000 0.000 0.273 45 L C -0.853 176.029 176.870 0.020 0.000 1.028 45 L CA -0.506 54.343 54.840 0.014 0.000 0.871 45 L CB 1.567 43.633 42.059 0.010 0.000 1.242 45 L HN 0.254 nan 8.230 nan 0.000 0.434 46 V N 6.174 126.102 119.914 0.024 0.000 2.465 46 V HA 0.387 4.507 4.120 0.000 0.000 0.279 46 V C 0.121 176.238 176.094 0.037 0.000 1.045 46 V CA -0.446 61.873 62.300 0.032 0.000 0.938 46 V CB 1.477 33.319 31.823 0.032 0.000 0.986 46 V HN 0.519 nan 8.190 nan 0.000 0.467 47 L N 4.382 125.634 121.223 0.048 0.000 2.316 47 L HA 0.503 4.843 4.340 0.000 0.000 0.280 47 L C 0.203 177.110 176.870 0.062 0.000 1.006 47 L CA -0.232 54.640 54.840 0.053 0.000 0.836 47 L CB 1.597 43.691 42.059 0.059 0.000 1.221 47 L HN 0.632 nan 8.230 nan 0.000 0.418 48 E N 3.122 123.358 120.200 0.059 0.000 2.129 48 E HA 0.198 4.548 4.350 0.000 0.000 0.283 48 E C -0.615 176.018 176.600 0.055 0.000 1.080 48 E CA -0.625 55.815 56.400 0.066 0.000 0.867 48 E CB 1.220 30.971 29.700 0.085 0.000 1.056 48 E HN 0.322 nan 8.360 nan 0.000 0.404 49 V N 4.410 124.357 119.914 0.055 0.000 2.557 49 V HA -0.036 4.084 4.120 0.000 0.000 0.301 49 V C 1.013 177.128 176.094 0.034 0.000 1.026 49 V CA 1.032 63.369 62.300 0.061 0.000 1.137 49 V CB 0.799 32.666 31.823 0.073 0.000 0.917 49 V HN 0.858 nan 8.190 nan 0.000 0.484 50 A N 4.232 127.078 122.820 0.042 0.000 2.026 50 A HA 0.316 4.636 4.320 0.000 0.000 0.201 50 A C 0.746 178.340 177.584 0.016 0.000 1.318 50 A CA 0.207 52.252 52.037 0.014 0.000 0.857 50 A CB 0.362 19.371 19.000 0.014 0.000 0.939 50 A HN 0.759 nan 8.150 nan 0.000 0.476 51 Q N -1.015 118.827 119.800 0.069 0.000 2.456 51 Q HA 0.422 4.762 4.340 0.000 0.000 0.283 51 Q C -1.646 174.506 176.000 0.253 0.000 1.084 51 Q CA -0.593 55.263 55.803 0.088 0.000 0.801 51 Q CB 1.987 30.760 28.738 0.058 0.000 1.434 51 Q HN 0.618 nan 8.270 nan 0.000 0.419 52 H N 1.733 120.800 119.070 -0.005 0.000 2.638 52 H HA 0.241 4.797 4.556 0.000 0.000 0.303 52 H C 0.447 175.778 175.328 0.006 0.000 1.034 52 H CA -0.284 55.765 56.048 0.002 0.000 1.225 52 H CB 0.979 30.736 29.762 -0.008 0.000 1.394 52 H HN 0.431 nan 8.280 nan 0.000 0.477 53 L N 2.769 124.050 121.223 0.097 0.000 2.478 53 L HA 0.125 4.465 4.340 0.000 0.000 0.223 53 L C 1.239 178.134 176.870 0.041 0.000 1.140 53 L CA 0.576 55.449 54.840 0.056 0.000 0.842 53 L CB -0.134 41.947 42.059 0.036 0.000 0.953 53 L HN 0.863 nan 8.230 nan 0.000 0.452 54 G N 0.196 109.020 108.800 0.040 0.000 2.707 54 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 54 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 54 G C 0.057 174.963 174.900 0.010 0.000 1.315 54 G CA -0.358 44.758 45.100 0.025 0.000 0.832 54 G HN 0.349 nan 8.290 nan 0.000 0.573 55 E N -1.017 119.187 120.200 0.007 0.000 2.637 55 E HA -0.209 4.141 4.350 0.000 0.000 0.265 55 E C 1.019 177.619 176.600 0.000 0.000 1.073 55 E CA 1.197 57.599 56.400 0.004 0.000 0.778 55 E CB -1.640 28.063 29.700 0.004 0.000 1.362 55 E HN 2.127 nan 8.360 nan 0.000 0.413 56 S N -2.308 113.387 115.700 -0.008 0.000 3.586 56 S HA -0.184 4.286 4.470 0.000 0.000 0.309 56 S C 0.015 174.620 174.600 0.007 0.000 1.195 56 S CA 1.316 59.511 58.200 -0.008 0.000 0.895 56 S CB -1.105 62.107 63.200 0.021 0.000 0.983 56 S HN 0.408 nan 8.310 nan 0.000 0.563 57 T N 1.977 116.520 114.554 -0.017 0.000 2.809 57 T HA 0.582 4.932 4.350 0.000 0.000 0.284 57 T C 0.353 175.049 174.700 -0.007 0.000 0.992 57 T CA -0.314 61.791 62.100 0.009 0.000 0.957 57 T CB 1.608 70.481 68.868 0.009 0.000 0.942 57 T HN 0.533 nan 8.240 nan 0.000 0.439 58 V N 2.055 121.990 119.914 0.036 0.000 2.743 58 V HA 0.722 4.842 4.120 0.000 0.000 0.301 58 V C 0.060 176.199 176.094 0.075 0.000 1.057 58 V CA -1.198 61.133 62.300 0.051 0.000 1.006 58 V CB 1.242 33.114 31.823 0.082 0.000 1.024 58 V HN 0.832 nan 8.190 nan 0.000 0.473 59 R N 2.247 122.795 120.500 0.081 0.000 2.393 59 R HA 0.674 5.014 4.340 0.000 0.000 0.310 59 R C -0.143 176.196 176.300 0.064 0.000 0.968 59 R CA 0.221 56.357 56.100 0.061 0.000 0.867 59 R CB 1.483 31.811 30.300 0.047 0.000 1.124 59 R HN 1.162 nan 8.270 nan 0.000 0.450 60 T N 2.370 116.957 114.554 0.054 0.000 2.912 60 T HA 0.544 4.894 4.350 0.000 0.000 0.288 60 T C 0.174 174.896 174.700 0.036 0.000 1.030 60 T CA -1.017 61.115 62.100 0.053 0.000 1.020 60 T CB 0.997 69.904 68.868 0.064 0.000 1.056 60 T HN 0.574 nan 8.240 nan 0.000 0.480 61 I N 0.549 121.139 120.570 0.033 0.000 2.377 61 I HA 0.800 4.970 4.170 0.000 0.000 0.293 61 I C 0.305 176.438 176.117 0.027 0.000 0.987 61 I CA -1.374 59.940 61.300 0.024 0.000 1.185 61 I CB 1.130 39.141 38.000 0.017 0.000 1.341 61 I HN 0.851 nan 8.210 nan 0.000 0.455 62 A N 6.697 129.528 122.820 0.020 0.000 2.388 62 A HA 0.479 4.799 4.320 0.000 0.000 0.257 62 A C 0.758 178.353 177.584 0.019 0.000 1.095 62 A CA -0.482 51.567 52.037 0.019 0.000 0.791 62 A CB 0.577 19.585 19.000 0.013 0.000 1.029 62 A HN 0.871 nan 8.150 nan 0.000 0.489 63 M N 0.735 120.348 119.600 0.022 0.000 2.428 63 M HA 0.206 4.686 4.480 0.000 0.000 0.239 63 M C -0.123 176.188 176.300 0.018 0.000 1.121 63 M CA 0.549 55.862 55.300 0.022 0.000 1.019 63 M CB -0.970 31.646 32.600 0.027 0.000 1.485 63 M HN 0.822 nan 8.290 nan 0.000 0.484 64 D N -1.518 118.891 120.400 0.015 0.000 2.713 64 D HA 0.428 5.068 4.640 0.000 0.000 0.306 64 D C -0.390 175.915 176.300 0.009 0.000 1.299 64 D CA -0.145 53.863 54.000 0.013 0.000 0.823 64 D CB 0.898 41.706 40.800 0.013 0.000 1.353 64 D HN 0.117 nan 8.370 nan 0.000 0.447 65 G N -0.975 107.829 108.800 0.008 0.000 2.670 65 G HA2 0.306 4.266 3.960 0.000 0.000 0.233 65 G HA3 0.306 4.266 3.960 0.000 0.000 0.233 65 G C 0.777 175.680 174.900 0.004 0.000 1.251 65 G CA 0.880 45.983 45.100 0.005 0.000 0.849 65 G HN 0.482 nan 8.290 nan 0.000 0.588 66 T N -2.260 112.295 114.554 0.002 0.000 3.043 66 T HA 0.189 4.539 4.350 0.000 0.000 0.272 66 T C 0.676 175.376 174.700 -0.001 0.000 0.990 66 T CA 0.174 62.275 62.100 0.001 0.000 0.897 66 T CB 0.091 68.960 68.868 0.001 0.000 1.111 66 T HN 0.704 nan 8.240 nan 0.000 0.529 67 E N 2.014 122.214 120.200 -0.000 0.000 2.529 67 E HA 0.276 4.626 4.350 0.000 0.000 0.259 67 E C 1.169 177.768 176.600 -0.002 0.000 0.966 67 E CA 0.977 57.376 56.400 -0.001 0.000 0.937 67 E CB 0.048 29.748 29.700 -0.000 0.000 0.923 67 E HN 0.540 nan 8.360 nan 0.000 0.468 68 G N 3.007 111.805 108.800 -0.004 0.000 2.254 68 G HA2 -0.268 3.693 3.960 0.000 0.000 0.225 68 G HA3 -0.268 3.693 3.960 0.000 0.000 0.225 68 G C 0.397 175.292 174.900 -0.007 0.000 1.003 68 G CA 0.005 45.102 45.100 -0.005 0.000 0.622 68 G HN 0.502 nan 8.290 nan 0.000 0.507 69 L N 1.423 122.642 121.223 -0.008 0.000 2.525 69 L HA 0.359 4.699 4.340 0.000 0.000 0.278 69 L C 0.628 177.490 176.870 -0.014 0.000 1.218 69 L CA 0.210 55.044 54.840 -0.011 0.000 0.878 69 L CB 0.888 42.941 42.059 -0.010 0.000 1.127 69 L HN 0.071 nan 8.230 nan 0.000 0.492 70 V N 4.025 123.928 119.914 -0.018 0.000 2.628 70 V HA 0.347 4.467 4.120 0.000 0.000 0.306 70 V C 0.215 176.293 176.094 -0.027 0.000 1.045 70 V CA -0.959 61.329 62.300 -0.020 0.000 0.905 70 V CB 1.879 33.690 31.823 -0.020 0.000 0.997 70 V HN 0.659 nan 8.190 nan 0.000 0.436 71 R N 2.603 123.088 120.500 -0.026 0.000 2.446 71 R HA 0.404 4.744 4.340 0.000 0.000 0.325 71 R C 1.175 177.452 176.300 -0.038 0.000 0.997 71 R CA 0.973 57.054 56.100 -0.032 0.000 1.010 71 R CB -0.100 30.184 30.300 -0.027 0.000 0.946 71 R HN 1.195 nan 8.270 nan 0.000 0.422 72 G N 2.165 110.934 108.800 -0.051 0.000 2.211 72 G HA2 -0.260 3.700 3.960 0.000 0.000 0.201 72 G HA3 -0.260 3.700 3.960 0.000 0.000 0.201 72 G C 0.106 174.969 174.900 -0.062 0.000 0.997 72 G CA -0.526 44.539 45.100 -0.058 0.000 0.652 72 G HN 0.565 nan 8.290 nan 0.000 0.500 73 Q N 1.533 121.299 119.800 -0.056 0.000 2.271 73 Q HA 0.388 4.728 4.340 0.000 0.000 0.273 73 Q C 0.408 176.365 176.000 -0.071 0.000 1.051 73 Q CA -0.001 55.771 55.803 -0.052 0.000 0.901 73 Q CB 0.305 29.020 28.738 -0.038 0.000 1.174 73 Q HN 0.421 nan 8.270 nan 0.000 0.385 74 K N 1.954 122.314 120.400 -0.066 0.000 2.436 74 K HA 0.181 4.501 4.320 0.000 0.000 0.275 74 K C -0.918 175.638 176.600 -0.074 0.000 0.999 74 K CA -0.121 56.117 56.287 -0.082 0.000 0.980 74 K CB 0.853 33.318 32.500 -0.058 0.000 0.919 74 K HN 0.317 nan 8.250 nan 0.000 0.484 75 V N 4.452 124.301 119.914 -0.107 0.000 2.482 75 V HA 0.154 4.274 4.120 0.000 0.000 0.295 75 V C -0.568 175.543 176.094 0.029 0.000 1.026 75 V CA -0.863 61.407 62.300 -0.050 0.000 0.856 75 V CB 1.568 33.345 31.823 -0.076 0.000 1.001 75 V HN 0.632 nan 8.190 nan 0.000 0.424 76 L N 4.071 125.339 121.223 0.076 0.000 2.260 76 L HA 0.515 4.855 4.340 0.000 0.000 0.289 76 L C -0.118 176.844 176.870 0.153 0.000 1.057 76 L CA -0.058 54.852 54.840 0.116 0.000 0.811 76 L CB 1.367 43.460 42.059 0.056 0.000 1.184 76 L HN 0.764 nan 8.230 nan 0.000 0.429 77 D N 2.528 123.055 120.400 0.211 0.000 2.371 77 D HA -0.012 4.628 4.640 0.000 0.000 0.256 77 D C 1.226 177.547 176.300 0.037 0.000 1.193 77 D CA 0.141 54.198 54.000 0.094 0.000 0.881 77 D CB 1.277 42.050 40.800 -0.045 0.000 1.143 77 D HN 0.578 nan 8.370 nan 0.000 0.473 78 S N 2.619 118.331 115.700 0.020 0.000 2.561 78 S HA 0.140 4.610 4.470 0.000 0.000 0.225 78 S C 1.780 176.373 174.600 -0.012 0.000 0.977 78 S CA 0.325 58.526 58.200 0.001 0.000 0.926 78 S CB -0.176 63.022 63.200 -0.003 0.000 0.769 78 S HN 0.934 nan 8.310 nan 0.000 0.533 79 G N 0.269 109.057 108.800 -0.020 0.000 2.179 79 G HA2 0.038 3.998 3.960 0.000 0.000 0.260 79 G HA3 0.038 3.998 3.960 0.000 0.000 0.260 79 G C 0.145 175.033 174.900 -0.019 0.000 0.977 79 G CA -0.078 45.004 45.100 -0.029 0.000 0.641 79 G HN 1.549 nan 8.290 nan 0.000 0.533 80 A N -0.961 121.854 122.820 -0.008 0.000 2.602 80 A HA 0.916 5.236 4.320 0.000 0.000 0.290 80 A C -2.843 174.756 177.584 0.025 0.000 1.114 80 A CA -0.774 51.267 52.037 0.007 0.000 0.683 80 A CB 1.087 20.093 19.000 0.010 0.000 1.281 80 A HN 0.070 nan 8.150 nan 0.000 0.416 81 P HA 0.204 nan 4.420 nan 0.000 0.273 81 P C -0.330 177.020 177.300 0.084 0.000 1.258 81 P CA -0.173 62.985 63.100 0.098 0.000 0.802 81 P CB 0.230 32.026 31.700 0.161 0.000 1.040 82 I N 0.899 121.530 120.570 0.102 0.000 2.671 82 I HA -0.068 4.102 4.170 0.000 0.000 0.285 82 I C 1.189 177.337 176.117 0.052 0.000 1.148 82 I CA 0.781 62.118 61.300 0.062 0.000 1.386 82 I CB -0.286 37.744 38.000 0.050 0.000 1.406 82 I HN 0.116 nan 8.210 nan 0.000 0.540 83 R N 6.896 127.428 120.500 0.053 0.000 2.368 83 R HA 0.648 4.988 4.340 0.000 0.000 0.302 83 R C -0.639 175.741 176.300 0.133 0.000 1.002 83 R CA -0.622 55.528 56.100 0.084 0.000 0.929 83 R CB 1.333 31.675 30.300 0.070 0.000 1.073 83 R HN 0.542 nan 8.270 nan 0.000 0.464 84 I N -0.312 120.357 120.570 0.164 0.000 2.828 84 I HA 0.583 4.753 4.170 0.000 0.000 0.302 84 I C -2.686 173.509 176.117 0.129 0.000 1.101 84 I CA -3.348 58.047 61.300 0.158 0.000 1.031 84 I CB 2.075 40.105 38.000 0.050 0.000 1.231 84 I HN 0.349 nan 8.210 nan 0.000 0.427 85 P HA 0.283 nan 4.420 nan 0.000 0.271 85 P C -0.812 176.274 177.300 -0.357 0.000 1.220 85 P CA -0.206 62.615 63.100 -0.465 0.000 0.768 85 P CB 0.908 32.377 31.700 -0.384 0.000 0.848 86 V N 0.292 119.920 119.914 -0.477 0.000 2.962 86 V HA 1.029 5.149 4.120 0.000 0.000 0.313 86 V C 0.061 175.652 176.094 -0.838 0.000 1.099 86 V CA -0.295 61.704 62.300 -0.501 0.000 0.971 86 V CB 1.456 33.078 31.823 -0.335 0.000 1.028 86 V HN 0.939 nan 8.190 nan 0.000 0.430 87 G N 2.830 110.899 108.800 -1.219 0.000 2.343 87 G HA2 0.144 4.104 3.960 0.000 0.000 0.465 87 G HA3 0.144 4.104 3.960 0.000 0.000 0.465 87 G C -2.843 171.725 174.900 -0.553 0.000 1.282 87 G CA -0.042 44.240 45.100 -1.365 0.000 0.996 87 G HN 0.615 nan 8.290 nan 0.000 0.521 88 P HA 0.093 nan 4.420 nan 0.000 0.223 88 P C 1.235 178.504 177.300 -0.052 0.000 1.151 88 P CA 1.256 64.385 63.100 0.047 0.000 0.787 88 P CB 0.131 31.892 31.700 0.102 0.000 0.788 89 E N -1.213 118.915 120.200 -0.120 0.000 2.478 89 E HA -0.078 4.272 4.350 0.000 0.000 0.198 89 E C 1.645 178.177 176.600 -0.112 0.000 1.046 89 E CA 1.150 57.482 56.400 -0.113 0.000 0.870 89 E CB -1.112 28.508 29.700 -0.134 0.000 0.818 89 E HN 0.390 nan 8.360 nan 0.000 0.527 90 T N -2.072 112.417 114.554 -0.108 0.000 3.067 90 T HA 0.102 4.452 4.350 0.000 0.000 0.257 90 T C 0.773 175.437 174.700 -0.059 0.000 1.105 90 T CA -0.143 61.906 62.100 -0.084 0.000 1.104 90 T CB -0.116 68.710 68.868 -0.070 0.000 0.925 90 T HN -0.031 nan 8.240 nan 0.000 0.498 91 L N 2.074 123.254 121.223 -0.071 0.000 2.418 91 L HA 0.507 4.847 4.340 0.000 0.000 0.274 91 L C 1.605 178.415 176.870 -0.101 0.000 1.135 91 L CA 0.734 55.499 54.840 -0.125 0.000 0.870 91 L CB 0.293 42.188 42.059 -0.273 0.000 1.154 91 L HN 0.514 nan 8.230 nan 0.000 0.462 92 G N 1.790 110.544 108.800 -0.077 0.000 2.213 92 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 92 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 92 G C 0.388 175.264 174.900 -0.040 0.000 0.991 92 G CA -0.572 44.507 45.100 -0.034 0.000 0.629 92 G HN 0.433 nan 8.290 nan 0.000 0.517 93 R N 0.183 120.628 120.500 -0.093 0.000 2.528 93 R HA 0.716 5.056 4.340 0.000 0.000 0.271 93 R C 0.383 176.535 176.300 -0.247 0.000 1.056 93 R CA -0.763 55.249 56.100 -0.147 0.000 1.117 93 R CB 0.434 30.662 30.300 -0.120 0.000 1.085 93 R HN 0.362 nan 8.270 nan 0.000 0.530 94 I N 3.045 123.407 120.570 -0.347 0.000 2.378 94 I HA 0.380 4.550 4.170 0.000 0.000 0.291 94 I C 0.627 176.582 176.117 -0.270 0.000 0.992 94 I CA -0.555 60.482 61.300 -0.438 0.000 1.154 94 I CB 1.290 38.879 38.000 -0.685 0.000 1.315 94 I HN 0.400 nan 8.210 nan 0.000 0.448 95 M N 4.342 123.820 119.600 -0.203 0.000 2.724 95 M HA 0.627 5.107 4.480 0.000 0.000 0.310 95 M C -0.858 175.404 176.300 -0.063 0.000 1.217 95 M CA -0.724 54.510 55.300 -0.110 0.000 0.894 95 M CB 1.922 34.480 32.600 -0.069 0.000 1.719 95 M HN 0.519 nan 8.290 nan 0.000 0.479 96 N N 0.703 119.391 118.700 -0.020 0.000 2.566 96 N HA 0.200 4.940 4.740 0.000 0.000 0.299 96 N C 0.466 175.989 175.510 0.022 0.000 1.277 96 N CA -0.783 52.279 53.050 0.019 0.000 0.965 96 N CB 0.269 38.770 38.487 0.023 0.000 1.142 96 N HN 0.606 nan 8.380 nan 0.000 0.596 97 V N -0.414 119.518 119.914 0.031 0.000 2.490 97 V HA -0.111 4.009 4.120 0.000 0.000 0.250 97 V C 1.693 177.798 176.094 0.019 0.000 1.061 97 V CA 1.746 64.061 62.300 0.024 0.000 1.064 97 V CB -0.787 31.052 31.823 0.027 0.000 0.670 97 V HN 0.659 nan 8.190 nan 0.000 0.461 98 I N -2.643 117.941 120.570 0.023 0.000 3.875 98 I HA 0.494 4.664 4.170 0.000 0.000 0.329 98 I C 1.316 177.454 176.117 0.036 0.000 1.295 98 I CA 0.722 62.039 61.300 0.028 0.000 1.129 98 I CB -0.135 37.881 38.000 0.027 0.000 1.008 98 I HN 0.317 nan 8.210 nan 0.000 0.413 99 G N 1.206 110.023 108.800 0.029 0.000 2.157 99 G HA2 -0.230 3.730 3.960 0.000 0.000 0.239 99 G HA3 -0.230 3.730 3.960 0.000 0.000 0.239 99 G C -0.126 174.792 174.900 0.031 0.000 0.982 99 G CA -0.103 45.018 45.100 0.034 0.000 0.650 99 G HN 0.625 nan 8.290 nan 0.000 0.527 100 E N 1.855 122.067 120.200 0.020 0.000 2.383 100 E HA 0.356 4.706 4.350 0.000 0.000 0.264 100 E C -2.201 174.388 176.600 -0.018 0.000 1.050 100 E CA -1.499 54.907 56.400 0.010 0.000 0.896 100 E CB 1.048 30.753 29.700 0.009 0.000 0.982 100 E HN 0.231 nan 8.360 nan 0.000 0.424 101 P HA 0.046 nan 4.420 nan 0.000 0.276 101 P C 0.018 177.283 177.300 -0.059 0.000 1.230 101 P CA 0.249 63.314 63.100 -0.059 0.000 0.776 101 P CB 0.367 32.036 31.700 -0.051 0.000 0.888 102 I N -0.396 120.118 120.570 -0.094 0.000 4.050 102 I HA 0.241 4.411 4.170 0.000 0.000 0.327 102 I C 0.340 176.389 176.117 -0.113 0.000 1.473 102 I CA -0.235 61.019 61.300 -0.077 0.000 1.124 102 I CB -0.015 37.955 38.000 -0.051 0.000 1.129 102 I HN 0.013 nan 8.210 nan 0.000 0.428 103 D N 0.562 120.870 120.400 -0.154 0.000 2.339 103 D HA -0.026 4.614 4.640 0.000 0.000 0.217 103 D C 0.439 176.707 176.300 -0.053 0.000 1.050 103 D CA 0.019 53.915 54.000 -0.172 0.000 0.856 103 D CB -0.256 40.379 40.800 -0.275 0.000 0.922 103 D HN 0.492 nan 8.370 nan 0.000 0.518 104 E N -0.322 119.857 120.200 -0.036 0.000 2.389 104 E HA -0.250 4.100 4.350 0.000 0.000 0.243 104 E C 0.067 176.667 176.600 0.001 0.000 1.154 104 E CA 0.212 56.608 56.400 -0.007 0.000 0.723 104 E CB -0.977 28.730 29.700 0.011 0.000 1.261 104 E HN 0.444 nan 8.360 nan 0.000 0.390 105 R N -0.201 120.293 120.500 -0.011 0.000 2.543 105 R HA 0.302 4.642 4.340 0.000 0.000 0.323 105 R C 0.734 177.029 176.300 -0.009 0.000 1.002 105 R CA 0.245 56.343 56.100 -0.004 0.000 1.106 105 R CB 1.384 31.681 30.300 -0.004 0.000 1.280 105 R HN 0.305 nan 8.270 nan 0.000 0.549 106 G N 2.201 110.995 108.800 -0.010 0.000 2.712 106 G HA2 -0.184 3.776 3.960 0.000 0.000 0.683 106 G HA3 -0.184 3.776 3.960 0.000 0.000 0.683 106 G C -2.605 172.290 174.900 -0.009 0.000 1.320 106 G CA -1.371 43.725 45.100 -0.006 0.000 0.847 106 G HN -0.063 nan 8.290 nan 0.000 0.553 107 P HA 0.188 nan 4.420 nan 0.000 0.264 107 P C 0.302 177.596 177.300 -0.010 0.000 1.173 107 P CA 0.297 63.401 63.100 0.007 0.000 0.761 107 P CB 0.183 31.895 31.700 0.019 0.000 0.794 108 I N 3.425 123.986 120.570 -0.016 0.000 2.308 108 I HA 0.116 4.286 4.170 0.000 0.000 0.293 108 I C 0.830 176.906 176.117 -0.068 0.000 1.078 108 I CA 0.012 61.277 61.300 -0.058 0.000 1.292 108 I CB 0.083 38.031 38.000 -0.087 0.000 1.423 108 I HN 0.058 nan 8.210 nan 0.000 0.493 109 K N 5.910 126.268 120.400 -0.069 0.000 2.231 109 K HA 0.262 4.582 4.320 0.000 0.000 0.255 109 K C 0.136 176.663 176.600 -0.121 0.000 1.108 109 K CA -0.371 55.882 56.287 -0.057 0.000 0.997 109 K CB 0.400 32.885 32.500 -0.025 0.000 1.549 109 K HN 0.665 nan 8.250 nan 0.000 0.419 110 T N -1.725 112.692 114.554 -0.228 0.000 2.945 110 T HA 0.245 4.595 4.350 0.000 0.000 0.286 110 T C 0.850 175.420 174.700 -0.216 0.000 1.025 110 T CA -1.021 60.902 62.100 -0.296 0.000 1.039 110 T CB 1.449 70.020 68.868 -0.495 0.000 1.068 110 T HN 0.499 nan 8.240 nan 0.000 0.497 111 K N 0.233 120.541 120.400 -0.152 0.000 2.444 111 K HA 0.215 4.535 4.320 0.000 0.000 0.193 111 K C -0.076 176.510 176.600 -0.025 0.000 1.024 111 K CA -0.020 56.240 56.287 -0.045 0.000 1.077 111 K CB -0.019 32.473 32.500 -0.013 0.000 0.833 111 K HN 0.502 nan 8.250 nan 0.000 0.517 112 Q N 0.231 119.935 119.800 -0.160 0.000 2.389 112 Q HA 0.515 4.855 4.340 0.000 0.000 0.277 112 Q C -1.360 174.459 176.000 -0.301 0.000 1.082 112 Q CA -0.611 55.142 55.803 -0.084 0.000 0.810 112 Q CB 1.752 30.469 28.738 -0.034 0.000 1.374 112 Q HN 0.013 nan 8.270 nan 0.000 0.422 113 F N 0.221 120.152 119.950 -0.032 0.000 2.593 113 F HA 0.925 5.452 4.527 0.000 0.000 0.320 113 F C -0.275 175.517 175.800 -0.014 0.000 1.060 113 F CA -0.931 57.048 58.000 -0.034 0.000 0.940 113 F CB 2.025 41.010 39.000 -0.026 0.000 1.268 113 F HN 0.589 nan 8.300 nan 0.000 0.475 114 A N 0.733 123.651 122.820 0.162 0.000 2.475 114 A HA 0.860 5.180 4.320 0.000 0.000 0.301 114 A C -1.337 176.298 177.584 0.085 0.000 1.059 114 A CA -0.755 51.340 52.037 0.097 0.000 0.710 114 A CB 1.108 20.141 19.000 0.055 0.000 1.288 114 A HN 1.028 nan 8.150 nan 0.000 0.408 115 A N 1.041 123.902 122.820 0.068 0.000 2.409 115 A HA 0.496 4.816 4.320 0.000 0.000 0.262 115 A C 1.042 178.642 177.584 0.027 0.000 1.113 115 A CA 0.086 52.158 52.037 0.059 0.000 0.790 115 A CB -0.420 18.623 19.000 0.072 0.000 1.046 115 A HN 1.686 nan 8.150 nan 0.000 0.496 116 I N -0.544 120.015 120.570 -0.019 0.000 3.001 116 I HA 0.006 4.176 4.170 0.000 0.000 0.268 116 I C 0.102 176.087 176.117 -0.221 0.000 1.267 116 I CA 0.600 61.827 61.300 -0.122 0.000 1.472 116 I CB -0.297 37.597 38.000 -0.178 0.000 1.089 116 I HN 0.494 nan 8.210 nan 0.000 0.468 117 H N 2.722 121.807 119.070 0.026 0.000 2.597 117 H HA 0.749 5.305 4.556 0.000 0.000 0.303 117 H C -0.519 174.819 175.328 0.017 0.000 1.057 117 H CA -0.293 55.768 56.048 0.021 0.000 1.261 117 H CB 1.383 31.156 29.762 0.018 0.000 1.397 117 H HN 0.404 nan 8.280 nan 0.000 0.461 118 A N 3.717 126.607 122.820 0.117 0.000 2.449 118 A HA 0.349 4.669 4.320 0.000 0.000 0.302 118 A C -0.002 177.620 177.584 0.063 0.000 1.048 118 A CA -0.827 51.254 52.037 0.073 0.000 0.708 118 A CB 1.854 20.879 19.000 0.042 0.000 1.274 118 A HN 0.685 nan 8.150 nan 0.000 0.410 119 E N 0.700 120.928 120.200 0.048 0.000 2.392 119 E HA 0.410 4.760 4.350 0.000 0.000 0.259 119 E C 0.540 177.159 176.600 0.031 0.000 1.108 119 E CA 0.013 56.436 56.400 0.039 0.000 0.916 119 E CB 0.966 30.684 29.700 0.030 0.000 0.989 119 E HN 0.821 nan 8.360 nan 0.000 0.432 120 A N 3.515 126.353 122.820 0.031 0.000 2.445 120 A HA 0.225 4.545 4.320 0.000 0.000 0.242 120 A C -2.128 175.470 177.584 0.023 0.000 1.075 120 A CA -1.162 50.889 52.037 0.025 0.000 0.777 120 A CB -0.335 18.684 19.000 0.031 0.000 1.013 120 A HN 0.342 nan 8.150 nan 0.000 0.493 121 P HA -0.002 nan 4.420 nan 0.000 0.261 121 P C -0.073 177.242 177.300 0.025 0.000 1.165 121 P CA 0.498 63.603 63.100 0.008 0.000 0.759 121 P CB 0.356 32.051 31.700 -0.009 0.000 0.772 122 E N 2.012 122.232 120.200 0.034 0.000 2.392 122 E HA -0.010 4.340 4.350 0.000 0.000 0.256 122 E C 0.911 177.567 176.600 0.093 0.000 1.145 122 E CA -0.277 56.167 56.400 0.072 0.000 0.929 122 E CB 0.195 29.936 29.700 0.069 0.000 0.998 122 E HN 0.390 nan 8.360 nan 0.000 0.442 123 F N 1.890 121.839 119.950 -0.001 0.000 2.115 123 F HA -0.273 4.254 4.527 0.000 0.000 0.300 123 F C 1.946 177.744 175.800 -0.003 0.000 1.092 123 F CA 2.091 60.089 58.000 -0.002 0.000 1.245 123 F CB -0.148 38.850 39.000 -0.002 0.000 0.995 123 F HN 0.299 nan 8.300 nan 0.000 0.481 124 V N -2.633 117.339 119.914 0.097 0.000 2.719 124 V HA -0.132 3.988 4.120 0.000 0.000 0.252 124 V C 1.744 177.801 176.094 -0.062 0.000 1.065 124 V CA 1.796 64.101 62.300 0.009 0.000 1.086 124 V CB -0.983 30.887 31.823 0.079 0.000 0.700 124 V HN 0.331 nan 8.190 nan 0.000 0.467 125 E N 0.454 120.627 120.200 -0.046 0.000 2.478 125 E HA 0.083 4.433 4.350 0.000 0.000 0.198 125 E C 0.596 177.147 176.600 -0.081 0.000 1.046 125 E CA 0.189 56.560 56.400 -0.049 0.000 0.870 125 E CB -0.046 29.639 29.700 -0.024 0.000 0.818 125 E HN 0.527 nan 8.360 nan 0.000 0.527 126 M N 0.508 120.024 119.600 -0.140 0.000 2.211 126 M HA 0.129 4.609 4.480 0.000 0.000 0.356 126 M C 0.333 176.544 176.300 -0.148 0.000 1.216 126 M CA -0.137 55.069 55.300 -0.157 0.000 1.134 126 M CB 1.222 33.678 32.600 -0.241 0.000 1.564 126 M HN -0.203 nan 8.290 nan 0.000 0.463 127 S N 1.707 117.344 115.700 -0.106 0.000 2.505 127 S HA 0.281 4.751 4.470 0.000 0.000 0.276 127 S C 1.000 175.541 174.600 -0.098 0.000 1.274 127 S CA -0.809 57.339 58.200 -0.087 0.000 1.053 127 S CB 0.385 63.549 63.200 -0.059 0.000 0.919 127 S HN 0.564 nan 8.310 nan 0.000 0.490 128 V N 2.150 122.008 119.914 -0.094 0.000 3.649 128 V HA 0.345 4.465 4.120 0.000 0.000 0.275 128 V C 0.381 176.442 176.094 -0.055 0.000 1.281 128 V CA 0.086 62.332 62.300 -0.089 0.000 1.143 128 V CB -1.064 30.707 31.823 -0.087 0.000 0.892 128 V HN 0.799 nan 8.190 nan 0.000 0.441 129 E N 1.015 121.187 120.200 -0.045 0.000 2.214 129 E HA 0.528 4.878 4.350 0.000 0.000 0.274 129 E C -0.975 175.610 176.600 -0.026 0.000 0.977 129 E CA -0.595 55.788 56.400 -0.029 0.000 0.827 129 E CB 1.334 31.021 29.700 -0.021 0.000 1.130 129 E HN 0.465 nan 8.360 nan 0.000 0.394 130 Q N 1.880 121.670 119.800 -0.017 0.000 2.368 130 Q HA 0.263 4.603 4.340 0.000 0.000 0.263 130 Q C -0.819 175.182 176.000 0.001 0.000 1.009 130 Q CA -0.210 55.586 55.803 -0.012 0.000 0.818 130 Q CB 1.725 30.455 28.738 -0.013 0.000 1.239 130 Q HN 0.437 nan 8.270 nan 0.000 0.464 131 E N 2.142 122.344 120.200 0.003 0.000 2.202 131 E HA 0.381 4.731 4.350 0.000 0.000 0.272 131 E C -0.582 176.036 176.600 0.029 0.000 0.951 131 E CA -0.773 55.639 56.400 0.019 0.000 0.813 131 E CB 1.765 31.474 29.700 0.015 0.000 1.151 131 E HN 0.443 nan 8.360 nan 0.000 0.398 132 I N 2.437 123.038 120.570 0.052 0.000 2.588 132 I HA -0.003 4.167 4.170 0.000 0.000 0.283 132 I C -0.130 176.020 176.117 0.054 0.000 1.119 132 I CA -0.122 61.221 61.300 0.072 0.000 1.419 132 I CB 0.284 38.349 38.000 0.109 0.000 1.394 132 I HN 0.248 nan 8.210 nan 0.000 0.562 133 L N 8.417 129.666 121.223 0.043 0.000 2.314 133 L HA 0.336 4.676 4.340 0.000 0.000 0.275 133 L C -0.242 176.616 176.870 -0.020 0.000 1.068 133 L CA -0.329 54.484 54.840 -0.044 0.000 0.894 133 L CB 0.516 42.527 42.059 -0.080 0.000 1.275 133 L HN 0.314 nan 8.230 nan 0.000 0.432 134 V N 3.855 123.813 119.914 0.074 0.000 2.557 134 V HA -0.010 4.110 4.120 0.000 0.000 0.301 134 V C 1.671 177.838 176.094 0.121 0.000 1.026 134 V CA 1.046 63.419 62.300 0.121 0.000 1.137 134 V CB 0.447 32.380 31.823 0.184 0.000 0.917 134 V HN 0.921 nan 8.190 nan 0.000 0.484 135 T N 0.456 115.005 114.554 -0.008 0.000 3.040 135 T HA 0.262 4.612 4.350 0.000 0.000 0.252 135 T C 1.502 176.205 174.700 0.004 0.000 1.064 135 T CA 0.861 62.935 62.100 -0.043 0.000 1.110 135 T CB 0.380 69.123 68.868 -0.208 0.000 0.921 135 T HN 1.603 nan 8.240 nan 0.000 0.480 136 G N 1.485 110.291 108.800 0.010 0.000 2.176 136 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 136 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 136 G C 0.021 174.934 174.900 0.022 0.000 0.979 136 G CA 0.064 45.173 45.100 0.015 0.000 0.641 136 G HN 0.656 nan 8.290 nan 0.000 0.530 137 I N 1.413 121.987 120.570 0.007 0.000 2.312 137 I HA 0.222 4.392 4.170 0.000 0.000 0.291 137 I C 1.666 177.789 176.117 0.010 0.000 1.031 137 I CA -0.655 60.682 61.300 0.061 0.000 1.293 137 I CB 1.161 39.204 38.000 0.072 0.000 1.403 137 I HN 0.029 nan 8.210 nan 0.000 0.484 138 K N 4.040 124.445 120.400 0.009 0.000 2.001 138 K HA -0.174 4.146 4.320 0.000 0.000 0.214 138 K C 1.829 178.389 176.600 -0.067 0.000 1.050 138 K CA 1.562 57.840 56.287 -0.016 0.000 0.934 138 K CB -0.325 32.173 32.500 -0.003 0.000 0.718 138 K HN 0.542 nan 8.250 nan 0.000 0.443 139 V N 1.263 121.147 119.914 -0.050 0.000 2.250 139 V HA -0.300 3.820 4.120 0.000 0.000 0.253 139 V C 2.394 178.449 176.094 -0.063 0.000 1.065 139 V CA 2.068 64.327 62.300 -0.068 0.000 1.039 139 V CB -0.982 30.839 31.823 -0.004 0.000 0.647 139 V HN 0.101 nan 8.190 nan 0.000 0.446 140 V N 0.397 120.282 119.914 -0.049 0.000 2.244 140 V HA -0.222 3.898 4.120 0.000 0.000 0.244 140 V C 2.416 178.476 176.094 -0.057 0.000 1.042 140 V CA 2.385 64.639 62.300 -0.078 0.000 1.006 140 V CB -0.815 30.873 31.823 -0.224 0.000 0.641 140 V HN 0.519 nan 8.190 nan 0.000 0.446 141 D N -0.040 120.326 120.400 -0.058 0.000 2.133 141 D HA -0.182 4.458 4.640 0.000 0.000 0.195 141 D C 1.907 178.289 176.300 0.137 0.000 0.997 141 D CA 1.411 55.425 54.000 0.023 0.000 0.840 141 D CB -0.401 40.400 40.800 0.001 0.000 0.947 141 D HN 0.353 nan 8.370 nan 0.000 0.452 142 L N -0.344 120.903 121.223 0.040 0.000 2.027 142 L HA -0.069 4.271 4.340 0.000 0.000 0.206 142 L C 1.900 178.831 176.870 0.101 0.000 1.074 142 L CA 1.628 56.512 54.840 0.072 0.000 0.745 142 L CB -0.155 41.751 42.059 -0.254 0.000 0.898 142 L HN 0.027 nan 8.230 nan 0.000 0.433 143 L N -1.540 119.678 121.223 -0.010 0.000 2.526 143 L HA 0.365 4.705 4.340 0.000 0.000 0.210 143 L C 0.931 177.802 176.870 0.002 0.000 1.048 143 L CA 0.460 55.281 54.840 -0.032 0.000 0.852 143 L CB -0.020 41.998 42.059 -0.068 0.000 1.128 143 L HN 0.167 nan 8.230 nan 0.000 0.482 144 A N 0.889 123.729 122.820 0.033 0.000 3.204 144 A HA 0.512 4.832 4.320 0.000 0.000 0.327 144 A C -2.591 175.073 177.584 0.133 0.000 0.998 144 A CA -1.133 50.953 52.037 0.083 0.000 0.891 144 A CB -0.385 18.682 19.000 0.113 0.000 1.061 144 A HN -0.098 nan 8.150 nan 0.000 0.478 145 P HA 0.230 nan 4.420 nan 0.000 0.274 145 P C -0.881 176.575 177.300 0.260 0.000 1.231 145 P CA 0.021 63.197 63.100 0.126 0.000 0.790 145 P CB 0.448 32.206 31.700 0.096 0.000 0.951 146 Y N 0.365 120.670 120.300 0.009 0.000 2.316 146 Y HA 0.403 4.953 4.550 0.000 0.000 0.331 146 Y C 1.041 176.926 175.900 -0.025 0.000 1.083 146 Y CA -1.525 56.565 58.100 -0.017 0.000 1.206 146 Y CB -0.011 38.426 38.460 -0.038 0.000 1.195 146 Y HN 0.354 nan 8.280 nan 0.000 0.497 147 A N 4.861 127.732 122.820 0.085 0.000 2.354 147 A HA 0.214 4.534 4.320 0.000 0.000 0.281 147 A C 0.437 178.018 177.584 -0.006 0.000 1.174 147 A CA -0.803 51.249 52.037 0.025 0.000 0.828 147 A CB -0.159 18.837 19.000 -0.007 0.000 1.099 147 A HN 0.759 nan 8.150 nan 0.000 0.516 148 K N 2.049 122.445 120.400 -0.007 0.000 2.437 148 K HA 0.198 4.518 4.320 0.000 0.000 0.277 148 K C 1.301 177.871 176.600 -0.049 0.000 1.073 148 K CA 1.420 57.684 56.287 -0.039 0.000 1.105 148 K CB -0.213 32.267 32.500 -0.033 0.000 0.881 148 K HN 1.542 nan 8.250 nan 0.000 0.475 149 G N 2.510 111.269 108.800 -0.068 0.000 2.179 149 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 149 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 149 G C 0.414 175.267 174.900 -0.079 0.000 0.977 149 G CA 0.006 45.064 45.100 -0.070 0.000 0.641 149 G HN 0.920 nan 8.290 nan 0.000 0.533 150 G N -0.632 108.114 108.800 -0.090 0.000 2.588 150 G HA2 0.604 4.564 3.960 0.000 0.000 0.281 150 G HA3 0.604 4.564 3.960 0.000 0.000 0.281 150 G C -0.317 174.491 174.900 -0.153 0.000 1.236 150 G CA -0.403 44.637 45.100 -0.100 0.000 0.969 150 G HN 0.385 nan 8.290 nan 0.000 0.504 151 K N -0.755 119.554 120.400 -0.151 0.000 2.292 151 K HA 0.555 4.875 4.320 0.000 0.000 0.257 151 K C -1.023 175.434 176.600 -0.238 0.000 0.940 151 K CA -0.263 55.907 56.287 -0.194 0.000 0.811 151 K CB 2.089 34.508 32.500 -0.136 0.000 1.120 151 K HN 0.228 nan 8.250 nan 0.000 0.428 152 I N 1.539 121.913 120.570 -0.327 0.000 2.406 152 I HA 0.378 4.548 4.170 0.000 0.000 0.290 152 I C 0.416 176.388 176.117 -0.241 0.000 0.999 152 I CA -0.428 60.673 61.300 -0.330 0.000 1.124 152 I CB 2.154 39.775 38.000 -0.632 0.000 1.289 152 I HN 0.618 nan 8.210 nan 0.000 0.441 153 G N 5.683 114.374 108.800 -0.182 0.000 2.338 153 G HA2 0.534 4.494 3.960 0.000 0.000 0.298 153 G HA3 0.534 4.494 3.960 0.000 0.000 0.298 153 G C -1.129 173.686 174.900 -0.141 0.000 1.140 153 G CA -0.347 44.601 45.100 -0.253 0.000 0.860 153 G HN 0.453 nan 8.290 nan 0.000 0.470 154 L N 3.365 124.453 121.223 -0.224 0.000 2.277 154 L HA 0.645 4.985 4.340 0.000 0.000 0.284 154 L C -1.182 175.603 176.870 -0.141 0.000 1.028 154 L CA -1.185 53.633 54.840 -0.036 0.000 0.835 154 L CB 0.128 42.217 42.059 0.050 0.000 1.215 154 L HN 0.331 nan 8.230 nan 0.000 0.425 155 F N 3.775 123.772 119.950 0.078 0.000 2.397 155 F HA 0.782 5.309 4.527 0.000 0.000 0.331 155 F C 1.277 177.128 175.800 0.084 0.000 1.090 155 F CA 0.559 58.606 58.000 0.079 0.000 1.065 155 F CB 1.924 40.971 39.000 0.078 0.000 1.184 155 F HN 0.606 nan 8.300 nan 0.000 0.499 156 G N 0.063 109.014 108.800 0.252 0.000 4.386 156 G HA2 0.372 4.332 3.960 0.000 0.000 0.185 156 G HA3 0.372 4.332 3.960 0.000 0.000 0.185 156 G C 0.476 175.460 174.900 0.139 0.000 1.725 156 G CA 0.256 45.462 45.100 0.177 0.000 0.941 156 G HN 1.598 nan 8.290 nan 0.000 0.315 157 G N 0.560 109.437 108.800 0.128 0.000 2.545 157 G HA2 0.310 4.270 3.960 0.000 0.000 0.240 157 G HA3 0.310 4.270 3.960 0.000 0.000 0.240 157 G C 0.737 175.694 174.900 0.096 0.000 1.172 157 G CA 1.536 46.706 45.100 0.116 0.000 0.949 157 G HN 2.220 nan 8.290 nan 0.000 0.574 158 A N 0.234 123.105 122.820 0.084 0.000 2.351 158 A HA 0.688 5.008 4.320 0.000 0.000 0.257 158 A C 1.853 179.475 177.584 0.065 0.000 1.087 158 A CA 1.565 53.642 52.037 0.067 0.000 0.798 158 A CB -0.109 18.926 19.000 0.057 0.000 1.033 158 A HN 2.814 nan 8.150 nan 0.000 0.488 159 G N -0.048 108.783 108.800 0.051 0.000 2.395 159 G HA2 0.018 3.978 3.960 0.000 0.000 0.292 159 G HA3 0.018 3.978 3.960 0.000 0.000 0.292 159 G C 0.328 175.271 174.900 0.072 0.000 0.953 159 G CA 0.874 46.003 45.100 0.048 0.000 1.207 159 G HN 2.158 nan 8.290 nan 0.000 0.503 160 V N -2.733 117.232 119.914 0.083 0.000 3.329 160 V HA 0.682 4.802 4.120 0.000 0.000 0.317 160 V C 1.555 177.728 176.094 0.133 0.000 1.495 160 V CA 0.491 62.859 62.300 0.114 0.000 1.105 160 V CB 0.018 31.910 31.823 0.115 0.000 0.985 160 V HN 2.203 nan 8.190 nan 0.000 0.475 161 G N 1.444 110.301 108.800 0.097 0.000 2.137 161 G HA2 -0.287 3.673 3.960 0.000 0.000 0.237 161 G HA3 -0.287 3.673 3.960 0.000 0.000 0.237 161 G C 0.904 175.869 174.900 0.108 0.000 1.002 161 G CA 0.633 45.789 45.100 0.095 0.000 0.702 161 G HN 0.466 nan 8.290 nan 0.000 0.515 162 K N -0.114 120.340 120.400 0.089 0.000 2.097 162 K HA -0.045 4.275 4.320 0.000 0.000 0.205 162 K C 2.383 179.015 176.600 0.054 0.000 1.050 162 K CA 1.949 58.293 56.287 0.095 0.000 0.938 162 K CB -0.326 32.232 32.500 0.097 0.000 0.718 162 K HN 0.391 nan 8.250 nan 0.000 0.442 163 T N 0.852 115.412 114.554 0.011 0.000 2.857 163 T HA -0.066 4.284 4.350 0.000 0.000 0.266 163 T C 1.934 176.602 174.700 -0.053 0.000 1.048 163 T CA 1.035 63.104 62.100 -0.051 0.000 1.139 163 T CB -0.035 68.795 68.868 -0.063 0.000 0.874 163 T HN -0.042 nan 8.240 nan 0.000 0.455 164 V N 1.614 121.526 119.914 -0.003 0.000 2.358 164 V HA -0.097 4.023 4.120 0.000 0.000 0.246 164 V C 2.379 178.492 176.094 0.031 0.000 1.047 164 V CA 1.302 63.623 62.300 0.036 0.000 1.035 164 V CB -0.616 31.265 31.823 0.097 0.000 0.658 164 V HN 0.333 nan 8.190 nan 0.000 0.452 165 L N -0.073 121.206 121.223 0.093 0.000 2.017 165 L HA -0.135 4.205 4.340 0.000 0.000 0.208 165 L C 2.171 179.033 176.870 -0.014 0.000 1.073 165 L CA 1.857 56.733 54.840 0.059 0.000 0.745 165 L CB -0.505 41.663 42.059 0.181 0.000 0.894 165 L HN 0.211 nan 8.230 nan 0.000 0.432 166 I N -0.902 119.664 120.570 -0.005 0.000 2.091 166 I HA -0.401 3.769 4.170 0.000 0.000 0.239 166 I C 2.552 178.549 176.117 -0.200 0.000 1.061 166 I CA 2.191 63.409 61.300 -0.137 0.000 1.317 166 I CB -0.361 37.436 38.000 -0.339 0.000 1.031 166 I HN 0.318 nan 8.210 nan 0.000 0.401 167 M N -0.223 119.262 119.600 -0.192 0.000 2.149 167 M HA -0.248 4.232 4.480 0.000 0.000 0.261 167 M C 2.240 178.461 176.300 -0.132 0.000 1.064 167 M CA 1.749 56.956 55.300 -0.156 0.000 1.102 167 M CB -0.412 32.117 32.600 -0.117 0.000 1.369 167 M HN 0.173 nan 8.290 nan 0.000 0.408 168 E N 0.938 121.010 120.200 -0.215 0.000 2.072 168 E HA -0.126 4.224 4.350 0.000 0.000 0.191 168 E C 1.796 178.269 176.600 -0.213 0.000 0.985 168 E CA 1.151 57.342 56.400 -0.348 0.000 0.801 168 E CB -0.267 28.860 29.700 -0.956 0.000 0.750 168 E HN 0.434 nan 8.360 nan 0.000 0.452 169 L N 0.274 121.432 121.223 -0.109 0.000 2.013 169 L HA -0.250 4.090 4.340 0.000 0.000 0.212 169 L C 2.489 179.436 176.870 0.128 0.000 1.073 169 L CA 1.506 56.386 54.840 0.066 0.000 0.753 169 L CB -0.538 41.697 42.059 0.295 0.000 0.890 169 L HN 0.267 nan 8.230 nan 0.000 0.432 170 I N -0.259 120.409 120.570 0.164 0.000 2.118 170 I HA -0.366 3.804 4.170 0.000 0.000 0.241 170 I C 2.268 178.429 176.117 0.072 0.000 1.070 170 I CA 1.937 63.324 61.300 0.145 0.000 1.327 170 I CB -0.489 37.561 38.000 0.083 0.000 1.034 170 I HN 0.345 nan 8.210 nan 0.000 0.405 171 N N 0.835 119.546 118.700 0.018 0.000 2.120 171 N HA -0.166 4.574 4.740 0.000 0.000 0.188 171 N C 1.576 177.096 175.510 0.016 0.000 1.024 171 N CA 1.397 54.452 53.050 0.009 0.000 0.852 171 N CB -0.014 38.459 38.487 -0.024 0.000 1.003 171 N HN 0.229 nan 8.380 nan 0.000 0.424 172 N N -0.551 118.152 118.700 0.004 0.000 2.216 172 N HA -0.049 4.691 4.740 0.000 0.000 0.183 172 N C 1.504 177.072 175.510 0.097 0.000 1.017 172 N CA 0.537 53.602 53.050 0.024 0.000 0.861 172 N CB -0.364 38.120 38.487 -0.004 0.000 0.986 172 N HN 0.065 nan 8.380 nan 0.000 0.428 173 V N 0.926 120.907 119.914 0.112 0.000 2.548 173 V HA -0.051 4.069 4.120 0.000 0.000 0.249 173 V C 2.155 178.320 176.094 0.117 0.000 1.055 173 V CA 1.508 63.906 62.300 0.165 0.000 1.065 173 V CB -0.699 31.158 31.823 0.056 0.000 0.681 173 V HN 0.286 nan 8.190 nan 0.000 0.462 174 A N -0.754 122.106 122.820 0.066 0.000 1.929 174 A HA -0.161 4.159 4.320 0.000 0.000 0.216 174 A C 2.343 179.932 177.584 0.008 0.000 1.176 174 A CA 1.644 53.696 52.037 0.026 0.000 0.628 174 A CB -0.315 18.735 19.000 0.084 0.000 0.816 174 A HN 0.434 nan 8.150 nan 0.000 0.444 175 K N -0.602 119.808 120.400 0.017 0.000 2.007 175 K HA 0.022 4.342 4.320 0.000 0.000 0.206 175 K C 2.071 178.638 176.600 -0.056 0.000 1.047 175 K CA 1.093 57.374 56.287 -0.011 0.000 0.937 175 K CB -0.181 32.316 32.500 -0.006 0.000 0.718 175 K HN 0.383 nan 8.250 nan 0.000 0.438 176 A N -0.141 122.627 122.820 -0.087 0.000 2.132 176 A HA -0.036 4.284 4.320 0.000 0.000 0.213 176 A C 1.070 178.338 177.584 -0.526 0.000 1.154 176 A CA 0.761 52.619 52.037 -0.297 0.000 0.753 176 A CB -0.098 18.681 19.000 -0.368 0.000 0.826 176 A HN 0.362 nan 8.150 nan 0.000 0.469 177 H N -2.264 116.781 119.070 -0.042 0.000 3.535 177 H HA 0.221 4.777 4.556 0.000 0.000 0.260 177 H C 1.341 176.619 175.328 -0.084 0.000 1.173 177 H CA 0.337 56.354 56.048 -0.051 0.000 1.168 177 H CB 0.388 30.124 29.762 -0.044 0.000 1.568 177 H HN 0.569 nan 8.280 nan 0.000 0.602 178 G N 1.686 110.474 108.800 -0.020 0.000 2.225 178 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 178 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 178 G C 0.564 175.315 174.900 -0.249 0.000 1.024 178 G CA 0.474 45.502 45.100 -0.121 0.000 0.784 178 G HN 0.667 nan 8.290 nan 0.000 0.507 179 G N -1.420 107.258 108.800 -0.203 0.000 2.432 179 G HA2 0.681 4.641 3.960 0.000 0.000 0.331 179 G HA3 0.681 4.641 3.960 0.000 0.000 0.331 179 G C -0.371 174.336 174.900 -0.322 0.000 1.170 179 G CA -1.055 43.869 45.100 -0.293 0.000 0.943 179 G HN 0.277 nan 8.290 nan 0.000 0.483 180 Y N -0.143 120.015 120.300 -0.235 0.000 2.480 180 Y HA 0.594 5.144 4.550 0.000 0.000 0.323 180 Y C 0.973 176.753 175.900 -0.200 0.000 1.267 180 Y CA -0.698 57.215 58.100 -0.311 0.000 1.336 180 Y CB 1.962 40.011 38.460 -0.686 0.000 1.361 180 Y HN 0.424 nan 8.280 nan 0.000 0.518 181 S N 0.189 115.941 115.700 0.088 0.000 2.607 181 S HA 0.722 5.192 4.470 0.000 0.000 0.303 181 S C -1.215 173.486 174.600 0.168 0.000 1.086 181 S CA -0.795 57.505 58.200 0.166 0.000 0.995 181 S CB 1.959 65.357 63.200 0.331 0.000 1.084 181 S HN 0.305 nan 8.310 nan 0.000 0.507 182 V N 2.092 122.157 119.914 0.252 0.000 2.709 182 V HA 0.542 4.662 4.120 0.000 0.000 0.308 182 V C -1.430 174.907 176.094 0.405 0.000 1.062 182 V CA -0.711 61.742 62.300 0.254 0.000 0.901 182 V CB 1.665 33.596 31.823 0.181 0.000 1.003 182 V HN 0.836 nan 8.190 nan 0.000 0.425 183 F N 3.585 123.645 119.950 0.183 0.000 2.427 183 F HA 0.785 5.312 4.527 0.000 0.000 0.348 183 F C 0.269 176.164 175.800 0.158 0.000 1.125 183 F CA -0.619 57.496 58.000 0.191 0.000 0.989 183 F CB 1.200 40.260 39.000 0.101 0.000 1.165 183 F HN 0.580 nan 8.300 nan 0.000 0.442 184 A N 4.531 127.134 122.820 -0.363 0.000 2.253 184 A HA 0.612 4.932 4.320 0.000 0.000 0.316 184 A C 0.172 177.484 177.584 -0.454 0.000 1.327 184 A CA -0.290 51.594 52.037 -0.255 0.000 0.917 184 A CB 0.043 18.946 19.000 -0.162 0.000 1.162 184 A HN 1.013 nan 8.150 nan 0.000 0.535 185 G N 1.858 110.567 108.800 -0.151 0.000 2.546 185 G HA2 0.472 4.432 3.960 0.000 0.000 0.320 185 G HA3 0.472 4.432 3.960 0.000 0.000 0.320 185 G C -0.447 174.427 174.900 -0.043 0.000 0.984 185 G CA -0.150 44.889 45.100 -0.102 0.000 1.183 185 G HN 0.614 nan 8.290 nan 0.000 0.443 186 V N 2.709 122.584 119.914 -0.065 0.000 2.353 186 V HA 0.547 4.667 4.120 0.000 0.000 0.264 186 V C 1.206 177.299 176.094 -0.001 0.000 1.049 186 V CA 0.638 62.935 62.300 -0.004 0.000 0.896 186 V CB 0.506 32.350 31.823 0.034 0.000 1.025 186 V HN 1.260 nan 8.190 nan 0.000 0.475 187 G N 4.007 112.805 108.800 -0.003 0.000 2.256 187 G HA2 -0.223 3.737 3.960 0.000 0.000 0.272 187 G HA3 -0.223 3.737 3.960 0.000 0.000 0.272 187 G C -0.095 174.786 174.900 -0.032 0.000 1.076 187 G CA 0.207 45.300 45.100 -0.011 0.000 0.882 187 G HN 0.815 nan 8.290 nan 0.000 0.497 188 E N 0.253 120.414 120.200 -0.066 0.000 2.344 188 E HA 0.414 4.764 4.350 0.000 0.000 0.270 188 E C 1.056 177.586 176.600 -0.116 0.000 1.021 188 E CA -0.438 55.881 56.400 -0.136 0.000 0.887 188 E CB 0.316 29.813 29.700 -0.338 0.000 0.997 188 E HN 0.435 nan 8.360 nan 0.000 0.429 189 R N 3.907 124.353 120.500 -0.090 0.000 2.351 189 R HA 0.054 4.394 4.340 0.000 0.000 0.318 189 R C 0.946 177.202 176.300 -0.072 0.000 1.055 189 R CA 0.229 56.294 56.100 -0.058 0.000 0.968 189 R CB 0.321 30.602 30.300 -0.032 0.000 0.974 189 R HN 0.720 nan 8.270 nan 0.000 0.439 190 T N 2.357 116.885 114.554 -0.043 0.000 2.649 190 T HA -0.311 4.039 4.350 0.000 0.000 0.268 190 T C 1.781 176.486 174.700 0.008 0.000 1.036 190 T CA 1.766 63.858 62.100 -0.013 0.000 1.157 190 T CB -0.181 68.698 68.868 0.020 0.000 0.861 190 T HN 0.597 nan 8.240 nan 0.000 0.445 191 R N 1.033 121.540 120.500 0.012 0.000 2.097 191 R HA -0.185 4.155 4.340 0.000 0.000 0.236 191 R C 2.349 178.667 176.300 0.030 0.000 1.135 191 R CA 2.156 58.273 56.100 0.029 0.000 0.934 191 R CB -0.232 30.080 30.300 0.021 0.000 0.846 191 R HN 0.511 nan 8.270 nan 0.000 0.431 192 E N -1.271 118.928 120.200 -0.003 0.000 2.208 192 E HA -0.072 4.278 4.350 0.000 0.000 0.193 192 E C 1.786 178.371 176.600 -0.024 0.000 0.988 192 E CA 0.819 57.215 56.400 -0.007 0.000 0.828 192 E CB -0.038 29.652 29.700 -0.017 0.000 0.763 192 E HN 0.626 nan 8.360 nan 0.000 0.478 193 G N 1.198 109.944 108.800 -0.090 0.000 2.408 193 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 193 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 193 G C 1.411 176.443 174.900 0.219 0.000 1.150 193 G CA 0.947 45.960 45.100 -0.144 0.000 0.776 193 G HN 0.228 nan 8.290 nan 0.000 0.542 194 N N 0.617 119.427 118.700 0.183 0.000 2.142 194 N HA -0.093 4.647 4.740 0.000 0.000 0.186 194 N C 1.656 177.331 175.510 0.275 0.000 1.023 194 N CA 1.672 54.876 53.050 0.257 0.000 0.852 194 N CB -0.132 38.483 38.487 0.213 0.000 0.998 194 N HN 0.107 nan 8.380 nan 0.000 0.424 195 D N 0.002 120.506 120.400 0.174 0.000 2.097 195 D HA -0.125 4.515 4.640 0.000 0.000 0.197 195 D C 1.917 178.280 176.300 0.106 0.000 0.984 195 D CA 0.621 54.704 54.000 0.137 0.000 0.826 195 D CB -0.471 40.372 40.800 0.072 0.000 0.973 195 D HN 0.282 nan 8.370 nan 0.000 0.460 196 L N -0.052 121.212 121.223 0.068 0.000 2.017 196 L HA -0.205 4.135 4.340 0.000 0.000 0.208 196 L C 2.256 179.151 176.870 0.041 0.000 1.073 196 L CA 1.489 56.327 54.840 -0.005 0.000 0.745 196 L CB -0.668 41.331 42.059 -0.099 0.000 0.894 196 L HN 0.018 nan 8.230 nan 0.000 0.432 197 Y N 0.416 120.696 120.300 -0.033 0.000 2.030 197 Y HA -0.361 4.189 4.550 0.000 0.000 0.274 197 Y C 2.642 178.447 175.900 -0.158 0.000 1.153 197 Y CA 2.368 60.393 58.100 -0.125 0.000 1.115 197 Y CB -1.071 37.292 38.460 -0.161 0.000 0.969 197 Y HN 0.441 nan 8.280 nan 0.000 0.488 198 H N -0.358 118.610 119.070 -0.171 0.000 2.387 198 H HA -0.132 4.424 4.556 0.000 0.000 0.299 198 H C 2.152 177.400 175.328 -0.133 0.000 1.099 198 H CA 1.764 57.668 56.048 -0.240 0.000 1.315 198 H CB -0.073 29.608 29.762 -0.134 0.000 1.380 198 H HN 0.498 nan 8.280 nan 0.000 0.513 199 E N 0.037 120.263 120.200 0.044 0.000 2.153 199 E HA -0.192 4.158 4.350 0.000 0.000 0.194 199 E C 1.941 178.532 176.600 -0.015 0.000 0.988 199 E CA 1.124 57.542 56.400 0.029 0.000 0.811 199 E CB -0.027 29.681 29.700 0.014 0.000 0.746 199 E HN 0.521 nan 8.360 nan 0.000 0.466 200 M N 0.038 119.602 119.600 -0.060 0.000 2.156 200 M HA -0.098 4.382 4.480 0.000 0.000 0.264 200 M C 2.205 178.459 176.300 -0.078 0.000 1.067 200 M CA 1.151 56.407 55.300 -0.073 0.000 1.131 200 M CB -0.048 32.506 32.600 -0.077 0.000 1.368 200 M HN 0.099 nan 8.290 nan 0.000 0.416 201 I N -0.106 120.383 120.570 -0.135 0.000 2.226 201 I HA -0.268 3.902 4.170 0.000 0.000 0.245 201 I C 2.417 178.492 176.117 -0.071 0.000 1.100 201 I CA 1.136 62.353 61.300 -0.139 0.000 1.374 201 I CB -0.494 37.357 38.000 -0.247 0.000 1.057 201 I HN 0.299 nan 8.210 nan 0.000 0.413 202 E N 0.721 120.895 120.200 -0.042 0.000 2.058 202 E HA -0.217 4.133 4.350 0.000 0.000 0.194 202 E C 2.301 178.899 176.600 -0.004 0.000 0.997 202 E CA 1.990 58.381 56.400 -0.015 0.000 0.801 202 E CB -0.209 29.507 29.700 0.027 0.000 0.746 202 E HN 0.541 nan 8.360 nan 0.000 0.450 203 S N -1.420 114.285 115.700 0.007 0.000 2.527 203 S HA 0.152 4.622 4.470 0.000 0.000 0.222 203 S C 1.587 176.186 174.600 -0.002 0.000 0.985 203 S CA 0.924 59.134 58.200 0.018 0.000 0.921 203 S CB 0.685 63.898 63.200 0.022 0.000 0.772 203 S HN 0.363 nan 8.310 nan 0.000 0.529 204 G N 0.898 109.686 108.800 -0.019 0.000 2.308 204 G HA2 -0.379 3.581 3.960 0.000 0.000 0.221 204 G HA3 -0.379 3.581 3.960 0.000 0.000 0.221 204 G C 1.087 175.973 174.900 -0.023 0.000 1.032 204 G CA 0.375 45.463 45.100 -0.020 0.000 0.623 204 G HN 1.330 nan 8.290 nan 0.000 0.506 205 V N -0.357 119.542 119.914 -0.025 0.000 2.546 205 V HA 0.172 4.292 4.120 0.000 0.000 0.254 205 V C 1.431 177.505 176.094 -0.033 0.000 1.076 205 V CA 1.859 64.143 62.300 -0.026 0.000 1.087 205 V CB -0.519 31.284 31.823 -0.035 0.000 0.674 205 V HN 0.566 nan 8.190 nan 0.000 0.470 206 I N 1.729 122.276 120.570 -0.039 0.000 2.377 206 I HA 0.431 4.601 4.170 0.000 0.000 0.293 206 I C -0.283 175.809 176.117 -0.042 0.000 0.987 206 I CA -0.182 61.097 61.300 -0.034 0.000 1.185 206 I CB 1.457 39.450 38.000 -0.012 0.000 1.341 206 I HN 0.183 nan 8.210 nan 0.000 0.455 207 N N 6.752 125.431 118.700 -0.035 0.000 2.442 207 N HA 0.335 5.075 4.740 0.000 0.000 0.274 207 N C 0.181 175.675 175.510 -0.026 0.000 1.002 207 N CA -0.419 52.611 53.050 -0.033 0.000 0.910 207 N CB 2.015 40.486 38.487 -0.026 0.000 1.244 207 N HN 0.617 nan 8.380 nan 0.000 0.492 208 L N 2.996 124.203 121.223 -0.027 0.000 2.492 208 L HA 0.017 4.357 4.340 0.000 0.000 0.223 208 L C 1.674 178.537 176.870 -0.011 0.000 1.132 208 L CA 0.766 55.599 54.840 -0.013 0.000 0.850 208 L CB 0.128 42.178 42.059 -0.016 0.000 0.966 208 L HN 0.433 nan 8.230 nan 0.000 0.454 209 K N -0.055 120.336 120.400 -0.015 0.000 2.078 209 K HA -0.018 4.302 4.320 0.000 0.000 0.203 209 K C 0.643 177.237 176.600 -0.011 0.000 1.043 209 K CA 0.977 57.257 56.287 -0.012 0.000 0.960 209 K CB 0.033 32.525 32.500 -0.013 0.000 0.761 209 K HN 0.322 nan 8.250 nan 0.000 0.448 210 D N -0.774 119.618 120.400 -0.012 0.000 2.489 210 D HA 0.309 4.949 4.640 0.000 0.000 0.232 210 D C -0.147 176.144 176.300 -0.016 0.000 1.230 210 D CA -0.659 53.334 54.000 -0.011 0.000 1.101 210 D CB 0.012 40.808 40.800 -0.007 0.000 1.198 210 D HN -0.025 nan 8.370 nan 0.000 0.611 211 A N -0.829 121.981 122.820 -0.015 0.000 2.616 211 A HA 0.337 4.657 4.320 0.000 0.000 0.294 211 A C 0.875 178.441 177.584 -0.031 0.000 1.091 211 A CA 0.245 52.267 52.037 -0.025 0.000 0.971 211 A CB -0.705 18.285 19.000 -0.017 0.000 1.222 211 A HN 0.520 nan 8.150 nan 0.000 0.521 212 T N -2.407 112.133 114.554 -0.023 0.000 3.169 212 T HA 0.155 4.505 4.350 0.000 0.000 0.250 212 T C 0.711 175.388 174.700 -0.038 0.000 1.111 212 T CA 0.395 62.487 62.100 -0.013 0.000 1.010 212 T CB -0.455 68.415 68.868 0.004 0.000 0.984 212 T HN 0.139 nan 8.240 nan 0.000 0.537 213 S N 1.539 117.192 115.700 -0.078 0.000 2.558 213 S HA 0.179 4.649 4.470 0.000 0.000 0.288 213 S C 0.991 175.480 174.600 -0.185 0.000 1.318 213 S CA -0.245 57.893 58.200 -0.103 0.000 1.056 213 S CB 0.789 63.929 63.200 -0.099 0.000 0.853 213 S HN 0.552 nan 8.310 nan 0.000 0.505 214 K N 1.065 121.399 120.400 -0.109 0.000 2.399 214 K HA 0.188 4.508 4.320 0.000 0.000 0.196 214 K C -0.295 176.269 176.600 -0.060 0.000 1.103 214 K CA 0.177 56.429 56.287 -0.057 0.000 0.986 214 K CB 0.570 33.116 32.500 0.076 0.000 0.952 214 K HN 0.395 nan 8.250 nan 0.000 0.541 215 V N 1.162 121.044 119.914 -0.054 0.000 2.630 215 V HA 0.642 4.762 4.120 0.000 0.000 0.305 215 V C -0.410 175.664 176.094 -0.034 0.000 1.046 215 V CA -1.317 60.979 62.300 -0.007 0.000 0.934 215 V CB 1.504 33.331 31.823 0.006 0.000 1.003 215 V HN 0.106 nan 8.190 nan 0.000 0.451 216 A N 4.452 127.284 122.820 0.020 0.000 2.331 216 A HA 0.849 5.170 4.320 0.000 0.000 0.320 216 A C -0.810 176.803 177.584 0.047 0.000 1.138 216 A CA -0.587 51.460 52.037 0.016 0.000 0.790 216 A CB 0.791 19.831 19.000 0.066 0.000 1.206 216 A HN 0.811 nan 8.150 nan 0.000 0.470 217 L N 2.707 123.906 121.223 -0.041 0.000 2.295 217 L HA 0.628 4.968 4.340 0.000 0.000 0.285 217 L C -0.913 175.882 176.870 -0.124 0.000 1.035 217 L CA -0.874 53.928 54.840 -0.065 0.000 0.806 217 L CB 1.653 43.529 42.059 -0.305 0.000 1.214 217 L HN 0.410 nan 8.230 nan 0.000 0.426 218 V N 3.505 123.435 119.914 0.027 0.000 2.482 218 V HA 0.391 4.511 4.120 0.000 0.000 0.295 218 V C -0.873 175.370 176.094 0.248 0.000 1.026 218 V CA -0.510 61.815 62.300 0.040 0.000 0.856 218 V CB 1.655 33.504 31.823 0.043 0.000 1.001 218 V HN 0.512 nan 8.190 nan 0.000 0.424 219 Y N 2.107 122.425 120.300 0.030 0.000 2.328 219 Y HA 0.612 5.162 4.550 0.000 0.000 0.336 219 Y C 0.819 176.728 175.900 0.016 0.000 0.960 219 Y CA -1.015 57.108 58.100 0.038 0.000 1.134 219 Y CB 2.485 40.964 38.460 0.032 0.000 1.166 219 Y HN 0.716 nan 8.280 nan 0.000 0.464 220 G N 4.530 113.419 108.800 0.148 0.000 3.102 220 G HA2 0.306 4.266 3.960 0.000 0.000 0.345 220 G HA3 0.306 4.266 3.960 0.000 0.000 0.345 220 G C -0.766 174.156 174.900 0.037 0.000 1.200 220 G CA -0.435 44.710 45.100 0.075 0.000 1.163 220 G HN 0.618 nan 8.290 nan 0.000 0.465 221 Q N 1.290 121.114 119.800 0.039 0.000 2.394 221 Q HA 0.218 4.558 4.340 0.000 0.000 0.248 221 Q C 1.544 177.544 176.000 -0.000 0.000 0.992 221 Q CA -0.214 55.591 55.803 0.003 0.000 0.888 221 Q CB 1.497 30.244 28.738 0.016 0.000 1.257 221 Q HN 0.522 nan 8.270 nan 0.000 0.462 222 M N 1.355 120.948 119.600 -0.012 0.000 2.159 222 M HA -0.203 4.277 4.480 0.000 0.000 0.263 222 M C 1.393 177.691 176.300 -0.004 0.000 1.063 222 M CA 1.680 56.975 55.300 -0.009 0.000 1.110 222 M CB -0.393 32.199 32.600 -0.013 0.000 1.374 222 M HN 0.719 nan 8.290 nan 0.000 0.411 223 N N 0.080 118.780 118.700 0.001 0.000 2.567 223 N HA -0.041 4.699 4.740 0.000 0.000 0.195 223 N C -0.415 175.099 175.510 0.006 0.000 1.242 223 N CA -0.004 53.048 53.050 0.004 0.000 0.884 223 N CB 0.010 38.502 38.487 0.007 0.000 1.007 223 N HN 0.420 nan 8.380 nan 0.000 0.450 224 E N 1.254 121.457 120.200 0.006 0.000 2.222 224 E HA 0.317 4.667 4.350 0.000 0.000 0.272 224 E C -2.278 174.323 176.600 0.002 0.000 0.982 224 E CA -2.511 53.894 56.400 0.008 0.000 0.842 224 E CB 1.184 30.894 29.700 0.016 0.000 1.144 224 E HN 0.149 nan 8.360 nan 0.000 0.397 225 P HA -0.010 nan 4.420 nan 0.000 0.271 225 P C -2.227 175.067 177.300 -0.011 0.000 1.244 225 P CA -1.033 62.064 63.100 -0.004 0.000 0.793 225 P CB -0.013 31.687 31.700 -0.000 0.000 0.984 226 P HA -0.166 nan 4.420 nan 0.000 0.216 226 P C 1.688 178.968 177.300 -0.033 0.000 1.153 226 P CA 2.239 65.319 63.100 -0.034 0.000 0.858 226 P CB -0.583 31.094 31.700 -0.038 0.000 0.789 227 G N -0.451 108.339 108.800 -0.017 0.000 2.432 227 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 227 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 227 G C 1.577 176.480 174.900 0.004 0.000 1.135 227 G CA 0.888 45.984 45.100 -0.006 0.000 0.767 227 G HN 0.343 nan 8.290 nan 0.000 0.550 228 A N 0.966 123.790 122.820 0.006 0.000 1.854 228 A HA 0.103 4.423 4.320 0.000 0.000 0.214 228 A C 2.412 180.006 177.584 0.016 0.000 1.192 228 A CA 1.435 53.482 52.037 0.015 0.000 0.611 228 A CB -0.338 18.672 19.000 0.017 0.000 0.832 228 A HN 0.292 nan 8.150 nan 0.000 0.442 229 R N -0.257 120.246 120.500 0.004 0.000 2.193 229 R HA -0.007 4.333 4.340 0.000 0.000 0.229 229 R C 2.133 178.441 176.300 0.013 0.000 1.110 229 R CA 1.082 57.187 56.100 0.007 0.000 0.988 229 R CB -0.341 29.953 30.300 -0.010 0.000 0.871 229 R HN 0.519 nan 8.270 nan 0.000 0.458 230 A N 0.351 123.157 122.820 -0.024 0.000 2.021 230 A HA -0.003 4.317 4.320 0.000 0.000 0.216 230 A C 1.704 179.322 177.584 0.057 0.000 1.163 230 A CA 0.720 52.712 52.037 -0.075 0.000 0.676 230 A CB 0.088 18.993 19.000 -0.158 0.000 0.818 230 A HN 0.017 nan 8.150 nan 0.000 0.453 231 R N -0.078 120.455 120.500 0.054 0.000 2.173 231 R HA 0.008 4.348 4.340 0.000 0.000 0.208 231 R C 2.029 178.356 176.300 0.046 0.000 1.035 231 R CA 1.277 57.410 56.100 0.054 0.000 1.004 231 R CB -1.375 28.940 30.300 0.025 0.000 0.917 231 R HN 0.506 nan 8.270 nan 0.000 0.462 232 V N -0.010 119.937 119.914 0.054 0.000 2.324 232 V HA -0.224 3.896 4.120 0.000 0.000 0.250 232 V C 2.439 178.544 176.094 0.018 0.000 1.060 232 V CA 1.831 64.153 62.300 0.037 0.000 1.042 232 V CB -1.460 30.391 31.823 0.045 0.000 0.650 232 V HN 0.180 nan 8.190 nan 0.000 0.450 233 A N 1.157 124.001 122.820 0.040 0.000 1.873 233 A HA -0.177 4.143 4.320 0.000 0.000 0.218 233 A C 2.283 179.826 177.584 -0.067 0.000 1.193 233 A CA 2.489 54.494 52.037 -0.054 0.000 0.629 233 A CB -0.763 18.139 19.000 -0.163 0.000 0.826 233 A HN 0.571 nan 8.150 nan 0.000 0.447 234 L N -0.788 120.413 121.223 -0.036 0.000 2.042 234 L HA -0.209 4.131 4.340 0.000 0.000 0.210 234 L C 2.819 179.644 176.870 -0.074 0.000 1.076 234 L CA 1.912 56.705 54.840 -0.078 0.000 0.749 234 L CB -1.391 40.582 42.059 -0.143 0.000 0.893 234 L HN 0.404 nan 8.230 nan 0.000 0.432 235 T N -0.084 114.439 114.554 -0.052 0.000 2.622 235 T HA -0.158 4.192 4.350 0.000 0.000 0.266 235 T C 1.876 176.568 174.700 -0.013 0.000 1.047 235 T CA 1.536 63.618 62.100 -0.031 0.000 1.159 235 T CB -0.757 68.104 68.868 -0.012 0.000 0.863 235 T HN 0.559 nan 8.240 nan 0.000 0.422 236 G N 1.377 110.173 108.800 -0.007 0.000 2.422 236 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 236 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 236 G C 1.537 176.446 174.900 0.014 0.000 1.146 236 G CA 0.782 45.890 45.100 0.013 0.000 0.769 236 G HN 0.392 nan 8.290 nan 0.000 0.547 237 L N 1.109 122.318 121.223 -0.024 0.000 2.079 237 L HA -0.050 4.290 4.340 0.000 0.000 0.210 237 L C 2.865 179.737 176.870 0.003 0.000 1.081 237 L CA 2.566 57.388 54.840 -0.029 0.000 0.752 237 L CB -0.941 41.076 42.059 -0.071 0.000 0.896 237 L HN 0.193 nan 8.230 nan 0.000 0.433 238 T N -1.433 113.119 114.554 -0.002 0.000 2.777 238 T HA -0.131 4.219 4.350 0.000 0.000 0.266 238 T C 1.995 176.717 174.700 0.037 0.000 1.040 238 T CA 1.425 63.531 62.100 0.010 0.000 1.141 238 T CB -0.348 68.516 68.868 -0.007 0.000 0.868 238 T HN 0.190 nan 8.240 nan 0.000 0.444 239 V N 1.770 121.710 119.914 0.045 0.000 2.332 239 V HA -0.211 3.909 4.120 0.000 0.000 0.248 239 V C 2.848 179.066 176.094 0.206 0.000 1.055 239 V CA 1.832 64.178 62.300 0.077 0.000 1.038 239 V CB -1.105 30.781 31.823 0.104 0.000 0.651 239 V HN 0.544 nan 8.190 nan 0.000 0.450 240 A N -0.765 122.184 122.820 0.215 0.000 1.929 240 A HA -0.193 4.127 4.320 0.000 0.000 0.216 240 A C 2.154 179.869 177.584 0.219 0.000 1.176 240 A CA 1.536 53.746 52.037 0.288 0.000 0.628 240 A CB -0.419 18.669 19.000 0.148 0.000 0.816 240 A HN 0.603 nan 8.150 nan 0.000 0.444 241 E N -1.557 118.710 120.200 0.111 0.000 2.153 241 E HA -0.213 4.137 4.350 0.000 0.000 0.194 241 E C 1.705 178.323 176.600 0.031 0.000 0.988 241 E CA 1.299 57.733 56.400 0.056 0.000 0.811 241 E CB -0.302 29.414 29.700 0.026 0.000 0.746 241 E HN 0.806 nan 8.360 nan 0.000 0.466 242 Y N 0.389 120.625 120.300 -0.107 0.000 2.097 242 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 242 Y C 1.755 177.522 175.900 -0.221 0.000 1.152 242 Y CA 1.839 59.796 58.100 -0.239 0.000 1.136 242 Y CB -0.371 37.819 38.460 -0.451 0.000 0.975 242 Y HN -0.030 nan 8.280 nan 0.000 0.498 243 F N -0.018 120.031 119.950 0.166 0.000 2.171 243 F HA -0.148 4.379 4.527 0.000 0.000 0.300 243 F C 2.775 178.544 175.800 -0.052 0.000 1.090 243 F CA 1.716 59.769 58.000 0.087 0.000 1.293 243 F CB -0.506 38.615 39.000 0.202 0.000 1.013 243 F HN -0.052 nan 8.300 nan 0.000 0.486 244 R N 0.638 121.210 120.500 0.120 0.000 2.062 244 R HA -0.142 4.198 4.340 0.000 0.000 0.231 244 R C 1.652 177.923 176.300 -0.049 0.000 1.136 244 R CA 2.074 58.191 56.100 0.029 0.000 0.948 244 R CB -0.313 29.999 30.300 0.021 0.000 0.845 244 R HN 0.146 nan 8.270 nan 0.000 0.430 245 D N -0.062 120.279 120.400 -0.097 0.000 2.162 245 D HA -0.094 4.546 4.640 0.000 0.000 0.203 245 D C 1.807 177.984 176.300 -0.205 0.000 0.967 245 D CA 0.905 54.829 54.000 -0.128 0.000 0.840 245 D CB 0.058 40.796 40.800 -0.104 0.000 0.972 245 D HN 0.294 nan 8.370 nan 0.000 0.482 246 Q N 0.021 119.586 119.800 -0.391 0.000 2.396 246 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 246 Q C 1.005 176.799 176.000 -0.344 0.000 0.906 246 Q CA 0.434 55.951 55.803 -0.476 0.000 0.927 246 Q CB 0.799 28.971 28.738 -0.943 0.000 1.069 246 Q HN 0.434 nan 8.270 nan 0.000 0.523 247 E N -0.622 119.421 120.200 -0.261 0.000 2.606 247 E HA 0.208 4.558 4.350 0.000 0.000 0.224 247 E C 0.260 176.839 176.600 -0.034 0.000 0.930 247 E CA 0.247 56.595 56.400 -0.087 0.000 1.125 247 E CB 1.178 30.904 29.700 0.043 0.000 1.123 247 E HN 0.343 nan 8.360 nan 0.000 0.522 248 G N 2.478 111.248 108.800 -0.050 0.000 2.160 248 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 248 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 248 G C 0.153 175.044 174.900 -0.016 0.000 1.008 248 G CA 0.463 45.543 45.100 -0.032 0.000 0.724 248 G HN 0.215 nan 8.290 nan 0.000 0.514 249 Q N -0.236 119.565 119.800 0.002 0.000 2.316 249 Q HA 0.442 4.782 4.340 0.000 0.000 0.215 249 Q C -0.579 175.415 176.000 -0.011 0.000 1.020 249 Q CA -0.431 55.365 55.803 -0.012 0.000 0.970 249 Q CB 0.737 29.461 28.738 -0.022 0.000 1.187 249 Q HN 0.262 nan 8.270 nan 0.000 0.546 250 D N 1.285 121.668 120.400 -0.028 0.000 2.427 250 D HA 0.247 4.888 4.640 0.000 0.000 0.226 250 D C -0.950 175.315 176.300 -0.059 0.000 1.076 250 D CA -0.100 53.874 54.000 -0.043 0.000 0.849 250 D CB 1.268 42.033 40.800 -0.058 0.000 1.052 250 D HN 0.119 nan 8.370 nan 0.000 0.515 251 V N 2.381 122.272 119.914 -0.038 0.000 2.617 251 V HA 0.375 4.495 4.120 0.000 0.000 0.298 251 V C 0.561 176.616 176.094 -0.064 0.000 1.048 251 V CA -0.915 61.370 62.300 -0.026 0.000 0.964 251 V CB 2.120 33.975 31.823 0.054 0.000 1.004 251 V HN 0.366 nan 8.190 nan 0.000 0.466 252 L N 4.101 125.287 121.223 -0.063 0.000 2.295 252 L HA 0.578 4.918 4.340 0.000 0.000 0.285 252 L C -0.809 175.967 176.870 -0.156 0.000 1.035 252 L CA -0.557 54.190 54.840 -0.156 0.000 0.806 252 L CB 1.560 43.536 42.059 -0.138 0.000 1.214 252 L HN 0.578 nan 8.230 nan 0.000 0.426 253 L N 4.472 125.522 121.223 -0.290 0.000 2.372 253 L HA 0.515 4.855 4.340 0.000 0.000 0.274 253 L C -1.286 175.387 176.870 -0.330 0.000 0.988 253 L CA 0.076 54.804 54.840 -0.187 0.000 0.833 253 L CB 1.165 43.156 42.059 -0.114 0.000 1.236 253 L HN 0.221 nan 8.230 nan 0.000 0.410 254 F N 5.802 125.737 119.950 -0.025 0.000 2.408 254 F HA 0.539 5.066 4.527 0.000 0.000 0.344 254 F C 0.141 175.789 175.800 -0.255 0.000 1.112 254 F CA -0.355 57.603 58.000 -0.071 0.000 1.096 254 F CB 1.134 40.207 39.000 0.122 0.000 1.129 254 F HN 0.245 nan 8.300 nan 0.000 0.486 255 I N 3.266 123.774 120.570 -0.104 0.000 2.382 255 I HA 0.255 4.425 4.170 0.000 0.000 0.286 255 I C -0.931 175.077 176.117 -0.181 0.000 1.002 255 I CA -0.423 60.753 61.300 -0.208 0.000 1.135 255 I CB 1.432 39.305 38.000 -0.211 0.000 1.288 255 I HN 0.460 nan 8.210 nan 0.000 0.448 256 D N 6.316 126.547 120.400 -0.283 0.000 2.469 256 D HA 0.269 4.909 4.640 0.000 0.000 0.251 256 D C -1.111 175.139 176.300 -0.083 0.000 1.173 256 D CA -0.355 53.562 54.000 -0.137 0.000 0.882 256 D CB 1.392 42.150 40.800 -0.070 0.000 1.129 256 D HN 0.697 nan 8.370 nan 0.000 0.549 257 N N 1.998 120.695 118.700 -0.006 0.000 2.380 257 N HA 0.264 5.004 4.740 0.000 0.000 0.290 257 N C 0.673 176.214 175.510 0.053 0.000 1.236 257 N CA -0.723 52.340 53.050 0.022 0.000 0.780 257 N CB 1.455 39.986 38.487 0.074 0.000 1.438 257 N HN 0.073 nan 8.380 nan 0.000 0.491 258 I N 0.315 120.905 120.570 0.034 0.000 2.208 258 I HA -0.072 4.098 4.170 0.000 0.000 0.245 258 I C 1.567 177.791 176.117 0.177 0.000 1.097 258 I CA 1.179 62.506 61.300 0.046 0.000 1.363 258 I CB -0.534 37.443 38.000 -0.039 0.000 1.051 258 I HN 0.741 nan 8.210 nan 0.000 0.413 259 F N 1.440 121.445 119.950 0.092 0.000 2.161 259 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 259 F C 2.425 178.304 175.800 0.132 0.000 1.089 259 F CA 1.629 59.716 58.000 0.146 0.000 1.282 259 F CB -0.322 38.800 39.000 0.203 0.000 1.010 259 F HN -0.032 nan 8.300 nan 0.000 0.485 260 R N -1.040 119.498 120.500 0.064 0.000 2.276 260 R HA -0.094 4.246 4.340 0.000 0.000 0.203 260 R C 2.029 178.297 176.300 -0.052 0.000 1.017 260 R CA 1.001 57.073 56.100 -0.047 0.000 1.010 260 R CB -0.595 29.735 30.300 0.050 0.000 0.900 260 R HN 0.438 nan 8.270 nan 0.000 0.469 261 F N 1.098 120.969 119.950 -0.132 0.000 2.187 261 F HA -0.077 4.450 4.527 0.000 0.000 0.295 261 F C 2.051 177.772 175.800 -0.133 0.000 1.091 261 F CA 1.272 59.205 58.000 -0.111 0.000 1.308 261 F CB -0.281 38.664 39.000 -0.092 0.000 1.030 261 F HN -0.218 nan 8.300 nan 0.000 0.487 262 T N 0.631 115.094 114.554 -0.153 0.000 2.652 262 T HA -0.206 4.144 4.350 0.000 0.000 0.267 262 T C 1.877 176.395 174.700 -0.304 0.000 1.039 262 T CA 1.722 63.671 62.100 -0.252 0.000 1.153 262 T CB -0.273 68.507 68.868 -0.146 0.000 0.863 262 T HN 0.236 nan 8.240 nan 0.000 0.428 263 Q N 0.592 120.146 119.800 -0.410 0.000 2.084 263 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 263 Q C 2.667 178.535 176.000 -0.220 0.000 0.978 263 Q CA 1.589 57.192 55.803 -0.333 0.000 0.844 263 Q CB -0.869 27.614 28.738 -0.426 0.000 0.898 263 Q HN 0.572 nan 8.270 nan 0.000 0.426 264 A N 0.551 123.237 122.820 -0.223 0.000 1.883 264 A HA -0.131 4.189 4.320 0.000 0.000 0.217 264 A C 2.348 179.811 177.584 -0.202 0.000 1.186 264 A CA 1.972 53.901 52.037 -0.179 0.000 0.624 264 A CB -1.150 17.754 19.000 -0.160 0.000 0.822 264 A HN 0.463 nan 8.150 nan 0.000 0.444 265 G N -1.074 107.541 108.800 -0.308 0.000 2.418 265 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 265 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 265 G C 1.924 176.730 174.900 -0.157 0.000 1.158 265 G CA 1.520 46.450 45.100 -0.283 0.000 0.771 265 G HN 0.589 nan 8.290 nan 0.000 0.545 266 S N 0.357 115.980 115.700 -0.129 0.000 2.368 266 S HA -0.114 4.356 4.470 0.000 0.000 0.225 266 S C 2.260 176.813 174.600 -0.079 0.000 1.030 266 S CA 1.925 60.083 58.200 -0.071 0.000 0.999 266 S CB -0.257 62.900 63.200 -0.071 0.000 0.844 266 S HN 0.587 nan 8.310 nan 0.000 0.459 267 E N 0.060 120.204 120.200 -0.093 0.000 2.072 267 E HA -0.059 4.291 4.350 0.000 0.000 0.191 267 E C 2.153 178.719 176.600 -0.057 0.000 0.985 267 E CA 1.245 57.602 56.400 -0.072 0.000 0.801 267 E CB -0.180 29.478 29.700 -0.071 0.000 0.750 267 E HN 0.349 nan 8.360 nan 0.000 0.452 268 V N 0.750 120.624 119.914 -0.066 0.000 2.295 268 V HA -0.269 3.851 4.120 0.000 0.000 0.246 268 V C 2.385 178.455 176.094 -0.040 0.000 1.049 268 V CA 1.928 64.198 62.300 -0.051 0.000 1.024 268 V CB -0.468 31.318 31.823 -0.061 0.000 0.648 268 V HN 0.265 nan 8.190 nan 0.000 0.447 269 S N -0.398 115.274 115.700 -0.046 0.000 2.383 269 S HA -0.201 4.269 4.470 0.000 0.000 0.229 269 S C 2.123 176.709 174.600 -0.024 0.000 1.030 269 S CA 1.592 59.773 58.200 -0.030 0.000 1.002 269 S CB -0.322 62.862 63.200 -0.026 0.000 0.829 269 S HN 0.626 nan 8.310 nan 0.000 0.467 270 A N 1.292 124.094 122.820 -0.030 0.000 1.902 270 A HA 0.047 4.367 4.320 0.000 0.000 0.217 270 A C 2.085 179.658 177.584 -0.019 0.000 1.181 270 A CA 1.390 53.412 52.037 -0.026 0.000 0.623 270 A CB -0.704 18.275 19.000 -0.033 0.000 0.818 270 A HN 0.585 nan 8.150 nan 0.000 0.443 271 L N -0.879 120.332 121.223 -0.020 0.000 2.376 271 L HA 0.013 4.353 4.340 0.000 0.000 0.219 271 L C 1.592 178.457 176.870 -0.008 0.000 1.133 271 L CA 0.363 55.195 54.840 -0.014 0.000 0.816 271 L CB -0.335 41.715 42.059 -0.014 0.000 0.933 271 L HN 0.297 nan 8.230 nan 0.000 0.449 272 L N -0.020 121.198 121.223 -0.008 0.000 2.627 272 L HA 0.198 4.538 4.340 0.000 0.000 0.232 272 L C 1.448 178.317 176.870 -0.001 0.000 1.150 272 L CA 0.338 55.176 54.840 -0.003 0.000 0.917 272 L CB -0.315 41.742 42.059 -0.004 0.000 1.104 272 L HN 0.432 nan 8.230 nan 0.000 0.445 273 G N 0.534 109.331 108.800 -0.003 0.000 2.162 273 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 273 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 273 G C 0.417 175.316 174.900 -0.001 0.000 0.976 273 G CA -0.064 45.035 45.100 -0.002 0.000 0.655 273 G HN 0.408 nan 8.290 nan 0.000 0.533 274 R N -0.219 120.279 120.500 -0.003 0.000 2.594 274 R HA 0.506 4.846 4.340 0.000 0.000 0.272 274 R C 0.852 177.152 176.300 0.001 0.000 1.074 274 R CA -0.335 55.765 56.100 -0.001 0.000 1.105 274 R CB 0.746 31.045 30.300 -0.002 0.000 1.008 274 R HN 0.316 nan 8.270 nan 0.000 0.472 275 I N 4.169 124.741 120.570 0.004 0.000 2.416 275 I HA 0.153 4.323 4.170 0.000 0.000 0.288 275 I C -1.823 174.300 176.117 0.011 0.000 1.051 275 I CA -2.136 59.168 61.300 0.006 0.000 1.375 275 I CB 0.882 38.887 38.000 0.009 0.000 1.407 275 I HN 0.252 nan 8.210 nan 0.000 0.516 276 P HA 0.064 nan 4.420 nan 0.000 0.269 276 P C -0.251 177.070 177.300 0.035 0.000 1.215 276 P CA -0.005 63.106 63.100 0.018 0.000 0.780 276 P CB 0.757 32.459 31.700 0.004 0.000 0.898 277 S N 1.085 116.821 115.700 0.060 0.000 2.690 277 S HA 0.637 5.107 4.470 0.000 0.000 0.285 277 S C -0.278 174.379 174.600 0.096 0.000 1.135 277 S CA -0.493 57.752 58.200 0.075 0.000 1.020 277 S CB 0.078 63.331 63.200 0.089 0.000 1.159 277 S HN 0.530 nan 8.310 nan 0.000 0.534 278 A N 0.589 123.472 122.820 0.105 0.000 2.580 278 A HA 0.314 4.634 4.320 0.000 0.000 0.244 278 A C 0.975 178.665 177.584 0.178 0.000 1.045 278 A CA 0.577 52.683 52.037 0.115 0.000 0.761 278 A CB -1.131 17.932 19.000 0.105 0.000 0.962 278 A HN 1.679 nan 8.150 nan 0.000 0.512 279 V N 1.333 121.319 119.914 0.119 0.000 4.032 279 V HA -0.288 3.832 4.120 0.000 0.000 0.231 279 V C 1.785 177.866 176.094 -0.021 0.000 0.429 279 V CA 1.450 63.811 62.300 0.101 0.000 0.934 279 V CB -2.495 29.457 31.823 0.214 0.000 1.004 279 V HN 2.950 nan 8.190 nan 0.000 1.283 280 G N -2.360 106.435 108.800 -0.010 0.000 2.159 280 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 280 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 280 G C -0.144 174.670 174.900 -0.143 0.000 0.977 280 G CA 0.415 45.462 45.100 -0.089 0.000 0.652 280 G HN 0.944 nan 8.290 nan 0.000 0.531 281 Y N 1.651 121.962 120.300 0.019 0.000 2.326 281 Y HA 0.394 4.944 4.550 -0.000 0.000 0.333 281 Y C 1.447 177.341 175.900 -0.010 0.000 1.240 281 Y CA -0.150 57.951 58.100 0.001 0.000 1.365 281 Y CB 0.551 39.021 38.460 0.017 0.000 1.289 281 Y HN 0.402 nan 8.280 nan 0.000 0.548 282 Q N 3.744 123.633 119.800 0.148 0.000 2.333 282 Q HA -0.024 4.316 4.340 0.000 0.000 0.299 282 Q C -2.264 173.778 176.000 0.069 0.000 1.067 282 Q CA -1.214 54.628 55.803 0.066 0.000 0.943 282 Q CB 0.693 29.444 28.738 0.022 0.000 1.233 282 Q HN 0.408 nan 8.270 nan 0.000 0.401 283 P HA -0.114 nan 4.420 nan 0.000 0.220 283 P C 0.993 178.311 177.300 0.030 0.000 1.148 283 P CA 1.644 64.767 63.100 0.038 0.000 0.803 283 P CB -0.219 31.497 31.700 0.027 0.000 0.782 284 T N -3.043 111.523 114.554 0.020 0.000 3.439 284 T HA 0.065 4.415 4.350 0.000 0.000 0.251 284 T C 1.431 176.141 174.700 0.017 0.000 1.108 284 T CA -0.230 61.879 62.100 0.015 0.000 0.982 284 T CB -1.054 67.817 68.868 0.004 0.000 1.024 284 T HN -0.149 nan 8.240 nan 0.000 0.573 285 L N 1.724 122.961 121.223 0.023 0.000 1.997 285 L HA -0.034 4.306 4.340 0.000 0.000 0.216 285 L C 2.658 179.547 176.870 0.032 0.000 1.074 285 L CA 2.337 57.184 54.840 0.012 0.000 0.763 285 L CB -1.228 40.825 42.059 -0.009 0.000 0.890 285 L HN 0.379 nan 8.230 nan 0.000 0.434 286 A N -1.787 121.059 122.820 0.043 0.000 1.968 286 A HA -0.108 4.212 4.320 0.000 0.000 0.217 286 A C 2.247 179.888 177.584 0.096 0.000 1.169 286 A CA 1.861 53.942 52.037 0.074 0.000 0.638 286 A CB -1.109 17.927 19.000 0.060 0.000 0.812 286 A HN 0.652 nan 8.150 nan 0.000 0.446 287 T N -2.062 112.533 114.554 0.069 0.000 2.809 287 T HA -0.106 4.244 4.350 0.000 0.000 0.260 287 T C 1.405 176.154 174.700 0.083 0.000 1.039 287 T CA 1.140 63.283 62.100 0.071 0.000 1.141 287 T CB -0.534 68.362 68.868 0.047 0.000 0.869 287 T HN 0.302 nan 8.240 nan 0.000 0.437 288 D N 1.265 121.706 120.400 0.070 0.000 2.154 288 D HA -0.172 4.468 4.640 0.000 0.000 0.190 288 D C 1.928 178.364 176.300 0.227 0.000 1.003 288 D CA 1.605 55.661 54.000 0.094 0.000 0.849 288 D CB -0.458 40.333 40.800 -0.015 0.000 0.942 288 D HN 0.320 nan 8.370 nan 0.000 0.446 289 M N 0.543 120.269 119.600 0.210 0.000 2.086 289 M HA -0.030 4.450 4.480 0.000 0.000 0.261 289 M C 2.013 178.295 176.300 -0.029 0.000 1.067 289 M CA 2.156 57.562 55.300 0.178 0.000 1.116 289 M CB -0.699 31.976 32.600 0.125 0.000 1.348 289 M HN 0.012 nan 8.290 nan 0.000 0.407 290 G N -1.825 107.010 108.800 0.059 0.000 2.421 290 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 290 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 290 G C 1.413 176.335 174.900 0.038 0.000 1.143 290 G CA 1.214 46.361 45.100 0.078 0.000 0.784 290 G HN 0.609 nan 8.290 nan 0.000 0.541 291 T N -2.288 112.300 114.554 0.056 0.000 3.085 291 T HA 0.106 4.456 4.350 0.000 0.000 0.263 291 T C 2.082 176.800 174.700 0.031 0.000 1.127 291 T CA 0.953 63.087 62.100 0.056 0.000 1.103 291 T CB 0.048 68.965 68.868 0.081 0.000 0.921 291 T HN 0.124 nan 8.240 nan 0.000 0.510 292 M N 0.372 119.965 119.600 -0.011 0.000 2.412 292 M HA 0.132 4.612 4.480 0.000 0.000 0.263 292 M C 2.094 178.279 176.300 -0.192 0.000 1.122 292 M CA 1.073 56.308 55.300 -0.108 0.000 1.179 292 M CB -0.392 32.072 32.600 -0.227 0.000 1.335 292 M HN 0.144 nan 8.290 nan 0.000 0.465 293 Q N 0.572 120.205 119.800 -0.277 0.000 2.119 293 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 293 Q C 1.715 177.636 176.000 -0.132 0.000 0.972 293 Q CA 1.230 56.843 55.803 -0.316 0.000 0.847 293 Q CB -0.391 27.924 28.738 -0.705 0.000 0.903 293 Q HN 0.574 nan 8.270 nan 0.000 0.433 294 E N 0.647 120.817 120.200 -0.049 0.000 2.338 294 E HA -0.107 4.243 4.350 0.000 0.000 0.197 294 E C 1.881 178.475 176.600 -0.010 0.000 1.007 294 E CA 0.340 56.751 56.400 0.017 0.000 0.849 294 E CB -0.017 29.718 29.700 0.057 0.000 0.774 294 E HN 0.303 nan 8.360 nan 0.000 0.506 295 R N 0.230 120.711 120.500 -0.033 0.000 2.148 295 R HA 0.032 4.372 4.340 0.000 0.000 0.227 295 R C 0.846 177.118 176.300 -0.048 0.000 1.103 295 R CA 0.351 56.431 56.100 -0.033 0.000 0.983 295 R CB -0.044 30.235 30.300 -0.035 0.000 0.874 295 R HN 0.057 nan 8.270 nan 0.000 0.451 296 I N 1.275 121.802 120.570 -0.072 0.000 2.406 296 I HA 0.024 4.194 4.170 0.000 0.000 0.293 296 I C 0.155 176.236 176.117 -0.060 0.000 1.101 296 I CA 0.608 61.860 61.300 -0.080 0.000 1.334 296 I CB 1.004 38.931 38.000 -0.121 0.000 1.421 296 I HN -0.033 nan 8.210 nan 0.000 0.513 297 T N 3.030 117.552 114.554 -0.054 0.000 2.717 297 T HA 0.194 4.544 4.350 0.000 0.000 0.315 297 T C -0.849 173.823 174.700 -0.046 0.000 1.746 297 T CA -0.645 61.427 62.100 -0.047 0.000 1.001 297 T CB 1.127 69.974 68.868 -0.035 0.000 1.673 297 T HN 0.386 nan 8.240 nan 0.000 0.498 298 T N 2.959 117.484 114.554 -0.048 0.000 2.780 298 T HA 0.561 4.911 4.350 0.000 0.000 0.294 298 T C 0.876 175.547 174.700 -0.048 0.000 0.949 298 T CA -0.364 61.708 62.100 -0.046 0.000 1.074 298 T CB 0.947 69.788 68.868 -0.045 0.000 0.910 298 T HN 0.823 nan 8.240 nan 0.000 0.501 299 T N 0.880 115.409 114.554 -0.043 0.000 2.920 299 T HA 0.425 4.775 4.350 0.000 0.000 0.292 299 T C 1.135 175.809 174.700 -0.044 0.000 1.093 299 T CA -0.738 61.336 62.100 -0.044 0.000 0.944 299 T CB 0.835 69.681 68.868 -0.037 0.000 1.605 299 T HN 0.397 nan 8.240 nan 0.000 0.590 300 K N -0.374 120.002 120.400 -0.040 0.000 2.314 300 K HA 0.223 4.543 4.320 0.000 0.000 0.198 300 K C 2.284 178.866 176.600 -0.030 0.000 1.045 300 K CA 0.297 56.562 56.287 -0.035 0.000 0.988 300 K CB 0.084 32.564 32.500 -0.033 0.000 0.783 300 K HN 0.409 nan 8.250 nan 0.000 0.484 301 K N -0.313 120.068 120.400 -0.032 0.000 2.202 301 K HA 0.062 4.382 4.320 0.000 0.000 0.201 301 K C 0.621 177.203 176.600 -0.031 0.000 1.051 301 K CA 0.726 56.993 56.287 -0.033 0.000 0.977 301 K CB 0.661 33.137 32.500 -0.040 0.000 0.792 301 K HN 0.204 nan 8.250 nan 0.000 0.469 302 G N -0.573 108.209 108.800 -0.030 0.000 2.490 302 G HA2 0.275 4.235 3.960 0.000 0.000 0.308 302 G HA3 0.275 4.235 3.960 0.000 0.000 0.308 302 G C -1.632 173.252 174.900 -0.027 0.000 1.286 302 G CA -0.420 44.665 45.100 -0.024 0.000 0.825 302 G HN 0.101 nan 8.290 nan 0.000 0.479 303 S N -1.177 114.508 115.700 -0.025 0.000 2.546 303 S HA 0.775 5.245 4.470 0.000 0.000 0.274 303 S C -1.026 173.555 174.600 -0.033 0.000 1.121 303 S CA -0.745 57.434 58.200 -0.034 0.000 0.887 303 S CB 1.708 64.881 63.200 -0.044 0.000 1.094 303 S HN 0.749 nan 8.310 nan 0.000 0.474 304 I N 2.448 122.993 120.570 -0.041 0.000 2.377 304 I HA 0.412 4.582 4.170 0.000 0.000 0.293 304 I C -0.231 175.832 176.117 -0.090 0.000 0.987 304 I CA -0.434 60.835 61.300 -0.052 0.000 1.185 304 I CB 2.144 40.120 38.000 -0.041 0.000 1.341 304 I HN 0.639 nan 8.210 nan 0.000 0.455 305 T N 3.765 118.246 114.554 -0.121 0.000 2.823 305 T HA 0.319 4.669 4.350 0.000 0.000 0.279 305 T C -0.371 174.186 174.700 -0.238 0.000 0.998 305 T CA -0.560 61.441 62.100 -0.165 0.000 0.994 305 T CB 1.630 70.409 68.868 -0.149 0.000 0.960 305 T HN 0.507 nan 8.240 nan 0.000 0.448 306 S N 2.245 117.782 115.700 -0.271 0.000 2.596 306 S HA 0.505 4.975 4.470 0.000 0.000 0.318 306 S C -0.468 173.912 174.600 -0.366 0.000 1.097 306 S CA -0.591 57.419 58.200 -0.316 0.000 1.080 306 S CB 0.484 63.535 63.200 -0.248 0.000 0.991 306 S HN 0.490 nan 8.310 nan 0.000 0.471 307 V N 6.591 126.232 119.914 -0.455 0.000 2.408 307 V HA 0.374 4.494 4.120 0.000 0.000 0.267 307 V C -0.192 175.807 176.094 -0.157 0.000 1.047 307 V CA -0.078 62.032 62.300 -0.317 0.000 0.937 307 V CB 1.122 32.801 31.823 -0.241 0.000 0.999 307 V HN 0.830 nan 8.190 nan 0.000 0.472 308 Q N 3.853 123.562 119.800 -0.152 0.000 2.330 308 Q HA 0.692 5.032 4.340 0.000 0.000 0.269 308 Q C -0.364 175.559 176.000 -0.128 0.000 1.022 308 Q CA -0.629 55.092 55.803 -0.138 0.000 0.796 308 Q CB 2.349 30.968 28.738 -0.198 0.000 1.271 308 Q HN 0.799 nan 8.270 nan 0.000 0.450 309 A N 4.203 126.981 122.820 -0.069 0.000 2.409 309 A HA 0.435 4.755 4.320 0.000 0.000 0.262 309 A C -0.196 177.310 177.584 -0.129 0.000 1.113 309 A CA -0.206 51.787 52.037 -0.073 0.000 0.790 309 A CB 0.173 19.185 19.000 0.019 0.000 1.046 309 A HN 0.634 nan 8.150 nan 0.000 0.496 310 I N 2.217 122.616 120.570 -0.286 0.000 2.441 310 I HA 0.279 4.449 4.170 0.000 0.000 0.295 310 I C -0.731 175.323 176.117 -0.105 0.000 0.994 310 I CA -0.334 60.791 61.300 -0.291 0.000 1.144 310 I CB 1.322 38.872 38.000 -0.750 0.000 1.314 310 I HN 0.763 nan 8.210 nan 0.000 0.445 311 Y N 5.503 125.763 120.300 -0.067 0.000 2.364 311 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 311 Y C -0.832 175.002 175.900 -0.110 0.000 0.975 311 Y CA -0.693 57.351 58.100 -0.094 0.000 1.089 311 Y CB 1.783 40.142 38.460 -0.168 0.000 1.192 311 Y HN 0.270 nan 8.280 nan 0.000 0.454 312 V N 9.045 128.584 119.914 -0.625 0.000 2.277 312 V HA 0.306 4.426 4.120 0.000 0.000 0.269 312 V C -2.142 173.602 176.094 -0.583 0.000 1.036 312 V CA -2.054 60.040 62.300 -0.343 0.000 0.821 312 V CB 0.476 32.273 31.823 -0.044 0.000 1.052 312 V HN 0.698 nan 8.190 nan 0.000 0.462 313 P HA -0.026 nan 4.420 nan 0.000 0.263 313 P C 0.803 178.055 177.300 -0.081 0.000 1.175 313 P CA 1.117 64.142 63.100 -0.125 0.000 0.761 313 P CB 0.669 32.425 31.700 0.094 0.000 0.794 314 A N 3.289 126.086 122.820 -0.039 0.000 2.869 314 A HA -0.278 4.042 4.320 0.000 0.000 0.272 314 A C 0.831 178.387 177.584 -0.046 0.000 1.332 314 A CA 1.509 53.537 52.037 -0.014 0.000 0.939 314 A CB -2.453 16.563 19.000 0.027 0.000 1.018 314 A HN 0.648 nan 8.150 nan 0.000 0.696 315 D N -1.295 119.040 120.400 -0.108 0.000 2.772 315 D HA -0.179 4.461 4.640 0.000 0.000 0.233 315 D C -0.308 175.963 176.300 -0.048 0.000 1.143 315 D CA 1.776 55.721 54.000 -0.091 0.000 0.700 315 D CB -1.061 39.699 40.800 -0.067 0.000 1.076 315 D HN 0.872 nan 8.370 nan 0.000 0.430 316 D N 0.376 120.758 120.400 -0.030 0.000 2.454 316 D HA 0.276 4.916 4.640 0.000 0.000 0.225 316 D C 1.452 177.756 176.300 0.008 0.000 1.081 316 D CA -0.545 53.453 54.000 -0.004 0.000 0.864 316 D CB 0.587 41.401 40.800 0.024 0.000 1.040 316 D HN 0.061 nan 8.370 nan 0.000 0.517 317 L N 2.339 123.548 121.223 -0.024 0.000 2.191 317 L HA -0.109 4.231 4.340 0.000 0.000 0.212 317 L C 2.308 179.152 176.870 -0.042 0.000 1.103 317 L CA 1.434 56.242 54.840 -0.054 0.000 0.769 317 L CB -0.271 41.692 42.059 -0.160 0.000 0.908 317 L HN 0.481 nan 8.230 nan 0.000 0.438 318 T N -4.141 110.400 114.554 -0.022 0.000 3.148 318 T HA -0.062 4.288 4.350 0.000 0.000 0.253 318 T C 0.539 175.261 174.700 0.037 0.000 1.134 318 T CA -0.333 61.765 62.100 -0.004 0.000 1.051 318 T CB -0.498 68.365 68.868 -0.009 0.000 0.959 318 T HN 0.175 nan 8.240 nan 0.000 0.525 319 D N 2.403 122.844 120.400 0.067 0.000 2.450 319 D HA 0.150 4.790 4.640 0.000 0.000 0.247 319 D C -1.326 175.017 176.300 0.072 0.000 1.162 319 D CA -1.664 52.407 54.000 0.118 0.000 0.879 319 D CB 1.156 42.064 40.800 0.180 0.000 1.163 319 D HN -0.010 nan 8.370 nan 0.000 0.472 320 P HA -0.311 nan 4.420 nan 0.000 0.220 320 P C 0.732 177.893 177.300 -0.232 0.000 1.155 320 P CA 1.990 65.008 63.100 -0.136 0.000 0.880 320 P CB 0.074 31.628 31.700 -0.243 0.000 0.790 321 A N -0.139 122.483 122.820 -0.329 0.000 1.835 321 A HA -0.134 4.186 4.320 0.000 0.000 0.215 321 A C 0.014 177.667 177.584 0.116 0.000 1.199 321 A CA 2.450 54.400 52.037 -0.145 0.000 0.615 321 A CB -2.278 16.839 19.000 0.196 0.000 0.838 321 A HN 0.228 nan 8.150 nan 0.000 0.444 322 P HA -0.107 nan 4.420 nan 0.000 0.218 322 P C 1.597 179.135 177.300 0.396 0.000 1.149 322 P CA 1.894 65.202 63.100 0.347 0.000 0.817 322 P CB -0.201 31.728 31.700 0.381 0.000 0.785 323 A N 0.228 123.170 122.820 0.203 0.000 1.873 323 A HA -0.191 4.129 4.320 0.000 0.000 0.218 323 A C 2.400 180.081 177.584 0.162 0.000 1.193 323 A CA 2.765 54.888 52.037 0.142 0.000 0.629 323 A CB -1.997 17.034 19.000 0.053 0.000 0.826 323 A HN 0.193 nan 8.150 nan 0.000 0.447 324 T N -0.342 114.279 114.554 0.110 0.000 2.746 324 T HA -0.114 4.236 4.350 0.000 0.000 0.267 324 T C 2.034 176.846 174.700 0.187 0.000 1.039 324 T CA 1.906 64.073 62.100 0.112 0.000 1.142 324 T CB -0.568 68.333 68.868 0.054 0.000 0.866 324 T HN 0.591 nan 8.240 nan 0.000 0.444 325 T N 1.715 116.378 114.554 0.182 0.000 2.622 325 T HA -0.065 4.285 4.350 0.000 0.000 0.266 325 T C 1.599 176.377 174.700 0.130 0.000 1.047 325 T CA 1.203 63.381 62.100 0.131 0.000 1.159 325 T CB -0.684 68.212 68.868 0.046 0.000 0.863 325 T HN 0.287 nan 8.240 nan 0.000 0.422 326 F N 1.727 121.735 119.950 0.097 0.000 2.236 326 F HA -0.101 4.426 4.527 0.000 0.000 0.302 326 F C 2.573 178.400 175.800 0.045 0.000 1.073 326 F CA 0.726 58.775 58.000 0.082 0.000 1.336 326 F CB -0.658 38.389 39.000 0.078 0.000 1.040 326 F HN 0.144 nan 8.300 nan 0.000 0.507 327 A N -1.055 121.872 122.820 0.179 0.000 2.032 327 A HA -0.227 4.093 4.320 0.000 0.000 0.221 327 A C 1.842 179.351 177.584 -0.124 0.000 1.165 327 A CA 1.866 53.904 52.037 0.001 0.000 0.645 327 A CB -0.834 18.119 19.000 -0.079 0.000 0.807 327 A HN 0.502 nan 8.150 nan 0.000 0.453 328 H N -1.436 117.641 119.070 0.012 0.000 2.592 328 H HA 0.291 4.847 4.556 0.000 0.000 0.265 328 H C 0.040 175.332 175.328 -0.060 0.000 0.955 328 H CA -0.061 55.968 56.048 -0.031 0.000 1.175 328 H CB 0.109 29.836 29.762 -0.057 0.000 1.433 328 H HN 0.331 nan 8.280 nan 0.000 0.537 329 L N 1.417 122.658 121.223 0.031 0.000 2.371 329 L HA 0.080 4.420 4.340 0.000 0.000 0.272 329 L C 0.883 177.749 176.870 -0.006 0.000 1.124 329 L CA 0.027 54.842 54.840 -0.041 0.000 0.816 329 L CB 1.052 43.025 42.059 -0.143 0.000 1.129 329 L HN 0.045 nan 8.230 nan 0.000 0.448 330 D N 1.665 122.043 120.400 -0.037 0.000 2.407 330 D HA 0.324 4.964 4.640 0.000 0.000 0.208 330 D C 0.138 176.438 176.300 -0.001 0.000 1.083 330 D CA 0.379 54.368 54.000 -0.018 0.000 0.844 330 D CB 1.442 42.218 40.800 -0.040 0.000 0.967 330 D HN 0.589 nan 8.370 nan 0.000 0.506 331 A N 0.348 123.160 122.820 -0.013 0.000 2.590 331 A HA 0.501 4.821 4.320 0.000 0.000 0.294 331 A C -0.889 176.721 177.584 0.044 0.000 1.046 331 A CA -0.661 51.393 52.037 0.028 0.000 0.684 331 A CB 1.352 20.365 19.000 0.022 0.000 1.279 331 A HN -0.049 nan 8.150 nan 0.000 0.415 332 T N -0.691 113.942 114.554 0.132 0.000 2.841 332 T HA 0.708 5.058 4.350 0.000 0.000 0.285 332 T C -0.512 174.326 174.700 0.229 0.000 0.991 332 T CA -0.344 61.886 62.100 0.216 0.000 0.966 332 T CB 1.320 70.363 68.868 0.291 0.000 0.962 332 T HN 0.771 nan 8.240 nan 0.000 0.438 333 T N 3.352 118.066 114.554 0.267 0.000 2.749 333 T HA 0.531 4.881 4.350 0.000 0.000 0.287 333 T C -0.095 174.781 174.700 0.292 0.000 0.970 333 T CA -0.586 61.675 62.100 0.269 0.000 0.980 333 T CB 0.974 70.025 68.868 0.306 0.000 0.924 333 T HN 0.660 nan 8.240 nan 0.000 0.456 334 V N 5.451 125.497 119.914 0.219 0.000 2.357 334 V HA 0.377 4.497 4.120 0.000 0.000 0.284 334 V C -0.075 176.117 176.094 0.163 0.000 1.018 334 V CA -0.817 61.604 62.300 0.202 0.000 0.841 334 V CB 1.019 32.887 31.823 0.075 0.000 0.991 334 V HN 0.766 nan 8.190 nan 0.000 0.437 335 L N 4.447 125.781 121.223 0.184 0.000 2.257 335 L HA 0.555 4.895 4.340 0.000 0.000 0.290 335 L C 0.418 177.362 176.870 0.122 0.000 1.044 335 L CA 0.235 55.164 54.840 0.148 0.000 0.810 335 L CB 1.589 43.743 42.059 0.158 0.000 1.193 335 L HN 0.723 nan 8.230 nan 0.000 0.425 336 S N 3.112 118.867 115.700 0.092 0.000 2.532 336 S HA 0.402 4.872 4.470 0.000 0.000 0.301 336 S C 0.787 175.425 174.600 0.062 0.000 1.083 336 S CA -0.699 57.542 58.200 0.070 0.000 1.025 336 S CB 2.066 65.295 63.200 0.047 0.000 1.056 336 S HN 0.729 nan 8.310 nan 0.000 0.494 337 R N 2.159 122.692 120.500 0.056 0.000 2.093 337 R HA 0.057 4.397 4.340 0.000 0.000 0.224 337 R C 2.282 178.603 176.300 0.035 0.000 1.101 337 R CA 1.344 57.475 56.100 0.052 0.000 0.979 337 R CB -0.711 29.618 30.300 0.050 0.000 0.877 337 R HN 0.814 nan 8.270 nan 0.000 0.441 338 A N 1.510 124.345 122.820 0.026 0.000 1.892 338 A HA -0.185 4.135 4.320 0.000 0.000 0.218 338 A C 1.968 179.554 177.584 0.004 0.000 1.188 338 A CA 1.410 53.455 52.037 0.013 0.000 0.631 338 A CB -0.459 18.547 19.000 0.010 0.000 0.822 338 A HN 0.237 nan 8.150 nan 0.000 0.447 339 I N -0.226 120.347 120.570 0.004 0.000 2.315 339 I HA -0.181 3.989 4.170 0.000 0.000 0.248 339 I C 2.853 178.928 176.117 -0.070 0.000 1.117 339 I CA 1.360 62.649 61.300 -0.018 0.000 1.404 339 I CB -1.754 36.244 38.000 -0.002 0.000 1.071 339 I HN 0.356 nan 8.210 nan 0.000 0.419 340 A N 0.580 123.376 122.820 -0.041 0.000 1.930 340 A HA -0.161 4.159 4.320 0.000 0.000 0.217 340 A C 2.159 179.707 177.584 -0.061 0.000 1.175 340 A CA 1.097 53.092 52.037 -0.069 0.000 0.627 340 A CB -0.609 18.453 19.000 0.104 0.000 0.815 340 A HN 0.438 nan 8.150 nan 0.000 0.443 341 E N -0.602 119.592 120.200 -0.009 0.000 2.472 341 E HA -0.005 4.345 4.350 0.000 0.000 0.200 341 E C 0.955 177.540 176.600 -0.024 0.000 1.046 341 E CA 0.282 56.683 56.400 0.003 0.000 0.871 341 E CB -0.121 29.587 29.700 0.014 0.000 0.806 341 E HN 0.584 nan 8.360 nan 0.000 0.533 342 L N -0.628 120.560 121.223 -0.059 0.000 2.667 342 L HA 0.198 4.538 4.340 0.000 0.000 0.232 342 L C 1.065 177.867 176.870 -0.113 0.000 1.138 342 L CA 0.017 54.818 54.840 -0.065 0.000 0.921 342 L CB 0.438 42.472 42.059 -0.042 0.000 1.180 342 L HN 0.191 nan 8.230 nan 0.000 0.487 343 G N 1.067 109.747 108.800 -0.201 0.000 2.198 343 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 343 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 343 G C 0.171 174.792 174.900 -0.464 0.000 1.025 343 G CA -0.211 44.690 45.100 -0.331 0.000 0.769 343 G HN 0.191 nan 8.290 nan 0.000 0.507 344 I N 0.620 120.888 120.570 -0.503 0.000 2.312 344 I HA 0.425 4.595 4.170 0.000 0.000 0.291 344 I C -0.245 175.528 176.117 -0.574 0.000 1.031 344 I CA -0.876 60.209 61.300 -0.358 0.000 1.293 344 I CB 0.261 38.182 38.000 -0.130 0.000 1.403 344 I HN 0.066 nan 8.210 nan 0.000 0.484 345 Y N 7.096 127.341 120.300 -0.092 0.000 2.338 345 Y HA 0.437 4.987 4.550 0.000 0.000 0.333 345 Y C -2.221 173.472 175.900 -0.343 0.000 0.968 345 Y CA -3.193 54.795 58.100 -0.187 0.000 1.123 345 Y CB 1.467 39.798 38.460 -0.214 0.000 1.165 345 Y HN 0.406 nan 8.280 nan 0.000 0.452 346 P HA 0.121 nan 4.420 nan 0.000 0.275 346 P C 0.090 177.437 177.300 0.080 0.000 1.228 346 P CA -0.282 62.855 63.100 0.062 0.000 0.786 346 P CB 1.235 33.058 31.700 0.205 0.000 0.927 347 A N 3.053 125.953 122.820 0.134 0.000 2.081 347 A HA 0.081 4.401 4.320 0.000 0.000 0.213 347 A C 0.656 178.287 177.584 0.078 0.000 1.374 347 A CA 0.079 52.165 52.037 0.081 0.000 1.203 347 A CB -1.396 17.675 19.000 0.119 0.000 0.786 347 A HN 0.393 nan 8.150 nan 0.000 0.535 348 V N 1.190 121.151 119.914 0.079 0.000 2.508 348 V HA 0.050 4.170 4.120 0.000 0.000 0.281 348 V C 0.366 176.495 176.094 0.057 0.000 1.041 348 V CA -0.524 61.827 62.300 0.085 0.000 1.016 348 V CB 1.108 32.987 31.823 0.092 0.000 0.984 348 V HN 0.504 nan 8.190 nan 0.000 0.478 349 D N 8.016 128.451 120.400 0.058 0.000 2.338 349 D HA 0.163 4.803 4.640 0.000 0.000 0.255 349 D C -1.208 175.112 176.300 0.033 0.000 1.237 349 D CA -1.960 52.064 54.000 0.039 0.000 0.883 349 D CB 1.795 42.614 40.800 0.031 0.000 1.087 349 D HN 0.288 nan 8.370 nan 0.000 0.485 350 P HA -0.049 nan 4.420 nan 0.000 0.230 350 P C 1.229 178.533 177.300 0.006 0.000 1.158 350 P CA 0.548 63.654 63.100 0.011 0.000 0.769 350 P CB 0.567 32.274 31.700 0.011 0.000 0.807 351 L N -1.351 119.877 121.223 0.008 0.000 2.500 351 L HA 0.134 4.474 4.340 0.000 0.000 0.219 351 L C 1.792 178.658 176.870 -0.007 0.000 1.057 351 L CA 0.593 55.433 54.840 0.000 0.000 0.854 351 L CB -0.508 41.552 42.059 0.001 0.000 1.078 351 L HN -0.144 nan 8.230 nan 0.000 0.480 352 D N 0.351 120.746 120.400 -0.008 0.000 2.162 352 D HA -0.054 4.586 4.640 0.000 0.000 0.203 352 D C 0.826 177.120 176.300 -0.009 0.000 0.967 352 D CA 0.642 54.626 54.000 -0.028 0.000 0.840 352 D CB 0.191 40.964 40.800 -0.044 0.000 0.972 352 D HN -0.025 nan 8.370 nan 0.000 0.482 353 S N 0.897 116.612 115.700 0.025 0.000 2.457 353 S HA 0.204 4.674 4.470 0.000 0.000 0.294 353 S C 0.354 174.989 174.600 0.059 0.000 1.201 353 S CA -0.210 58.028 58.200 0.063 0.000 1.112 353 S CB 0.251 63.503 63.200 0.085 0.000 1.018 353 S HN 0.231 nan 8.310 nan 0.000 0.511 354 T N 0.442 115.040 114.554 0.073 0.000 2.948 354 T HA 0.759 5.109 4.350 0.000 0.000 0.285 354 T C -0.126 174.626 174.700 0.087 0.000 1.019 354 T CA -0.955 61.186 62.100 0.068 0.000 1.013 354 T CB 1.710 70.617 68.868 0.065 0.000 1.117 354 T HN 0.395 nan 8.240 nan 0.000 0.533 355 S N -1.144 114.599 115.700 0.071 0.000 2.546 355 S HA 0.376 4.846 4.470 0.000 0.000 0.272 355 S C 0.568 175.198 174.600 0.050 0.000 1.140 355 S CA -0.897 57.343 58.200 0.067 0.000 0.920 355 S CB 1.682 64.924 63.200 0.069 0.000 1.083 355 S HN 0.740 nan 8.310 nan 0.000 0.476 356 R N 2.012 122.538 120.500 0.042 0.000 2.148 356 R HA 0.062 4.402 4.340 0.000 0.000 0.223 356 R C 1.747 178.057 176.300 0.017 0.000 1.088 356 R CA 1.800 57.917 56.100 0.029 0.000 0.985 356 R CB -0.410 29.903 30.300 0.021 0.000 0.880 356 R HN 0.834 nan 8.270 nan 0.000 0.451 357 I N -2.612 117.967 120.570 0.015 0.000 3.793 357 I HA 0.123 4.293 4.170 0.000 0.000 0.315 357 I C 0.563 176.674 176.117 -0.011 0.000 1.275 357 I CA -0.019 61.281 61.300 -0.000 0.000 1.214 357 I CB 0.228 38.230 38.000 0.003 0.000 1.018 357 I HN -0.090 nan 8.210 nan 0.000 0.439 358 M N 3.304 122.911 119.600 0.011 0.000 3.447 358 M HA 0.177 4.657 4.480 0.000 0.000 0.217 358 M C -0.705 175.665 176.300 0.116 0.000 1.597 358 M CA 0.671 55.993 55.300 0.036 0.000 1.695 358 M CB -1.815 30.812 32.600 0.046 0.000 1.196 358 M HN 0.374 nan 8.290 nan 0.000 0.538 359 D N 2.961 123.375 120.400 0.024 0.000 2.966 359 D HA 0.284 4.925 4.640 0.000 0.000 0.222 359 D C -2.346 173.832 176.300 -0.204 0.000 1.292 359 D CA -1.145 52.769 54.000 -0.143 0.000 0.907 359 D CB 2.592 43.328 40.800 -0.106 0.000 1.621 359 D HN 0.068 nan 8.370 nan 0.000 0.557 360 P HA -0.150 nan 4.420 nan 0.000 0.216 360 P C 0.775 178.004 177.300 -0.118 0.000 1.153 360 P CA 1.221 64.174 63.100 -0.245 0.000 0.858 360 P CB 0.300 31.775 31.700 -0.375 0.000 0.789 361 N N -0.685 117.935 118.700 -0.134 0.000 2.348 361 N HA -0.105 4.635 4.740 0.000 0.000 0.185 361 N C 1.770 177.254 175.510 -0.045 0.000 1.019 361 N CA 0.734 53.739 53.050 -0.075 0.000 0.880 361 N CB -0.367 38.074 38.487 -0.076 0.000 0.965 361 N HN 0.247 nan 8.380 nan 0.000 0.437 362 I N -0.918 119.624 120.570 -0.045 0.000 2.899 362 I HA -0.051 4.119 4.170 0.000 0.000 0.257 362 I C 1.658 177.777 176.117 0.004 0.000 1.115 362 I CA 0.397 61.685 61.300 -0.020 0.000 1.451 362 I CB 0.278 38.263 38.000 -0.024 0.000 1.251 362 I HN 0.022 nan 8.210 nan 0.000 0.456 363 V N -1.737 118.177 119.914 -0.000 0.000 3.660 363 V HA 0.576 4.696 4.120 0.000 0.000 0.276 363 V C 0.715 176.878 176.094 0.115 0.000 1.317 363 V CA 0.183 62.510 62.300 0.044 0.000 1.097 363 V CB -0.503 31.257 31.823 -0.105 0.000 0.863 363 V HN 0.438 nan 8.190 nan 0.000 0.438 364 G N 0.270 109.116 108.800 0.076 0.000 3.225 364 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 364 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 364 G C 0.212 175.190 174.900 0.130 0.000 1.105 364 G CA 0.172 45.330 45.100 0.097 0.000 0.831 364 G HN 0.574 nan 8.290 nan 0.000 0.578 365 S N 0.305 116.061 115.700 0.093 0.000 2.399 365 S HA -0.249 4.221 4.470 0.000 0.000 0.235 365 S C 1.984 176.698 174.600 0.191 0.000 1.063 365 S CA 2.662 60.938 58.200 0.126 0.000 1.070 365 S CB -0.140 63.108 63.200 0.079 0.000 0.904 365 S HN 0.823 nan 8.310 nan 0.000 0.456 366 E N -0.718 119.576 120.200 0.157 0.000 2.028 366 E HA -0.192 4.158 4.350 0.000 0.000 0.190 366 E C 2.039 178.758 176.600 0.199 0.000 0.984 366 E CA 1.154 57.644 56.400 0.148 0.000 0.800 366 E CB -0.391 29.375 29.700 0.110 0.000 0.758 366 E HN 0.838 nan 8.360 nan 0.000 0.448 367 H N -1.342 117.785 119.070 0.096 0.000 2.422 367 H HA -0.213 4.343 4.556 0.000 0.000 0.298 367 H C 2.053 177.443 175.328 0.102 0.000 1.098 367 H CA 1.429 57.528 56.048 0.086 0.000 1.315 367 H CB 0.036 29.847 29.762 0.080 0.000 1.382 367 H HN 0.264 nan 8.280 nan 0.000 0.523 368 Y N 1.619 121.977 120.300 0.097 0.000 2.163 368 Y HA -0.214 4.337 4.550 0.000 0.000 0.288 368 Y C 1.989 177.913 175.900 0.040 0.000 1.136 368 Y CA 1.875 59.982 58.100 0.012 0.000 1.147 368 Y CB -0.334 38.124 38.460 -0.003 0.000 0.987 368 Y HN 0.274 nan 8.280 nan 0.000 0.509 369 D N -0.558 119.859 120.400 0.029 0.000 2.144 369 D HA -0.163 4.477 4.640 0.000 0.000 0.199 369 D C 2.401 178.663 176.300 -0.063 0.000 0.984 369 D CA 1.646 55.611 54.000 -0.059 0.000 0.834 369 D CB -0.433 40.402 40.800 0.058 0.000 0.955 369 D HN 0.327 nan 8.370 nan 0.000 0.465 370 V N 1.544 121.468 119.914 0.016 0.000 2.307 370 V HA -0.208 3.912 4.120 0.000 0.000 0.245 370 V C 2.583 178.675 176.094 -0.004 0.000 1.045 370 V CA 1.695 64.020 62.300 0.041 0.000 1.024 370 V CB -0.906 30.976 31.823 0.098 0.000 0.651 370 V HN 0.165 nan 8.190 nan 0.000 0.449 371 A N 0.285 123.093 122.820 -0.020 0.000 1.873 371 A HA -0.240 4.080 4.320 0.000 0.000 0.218 371 A C 2.349 179.850 177.584 -0.138 0.000 1.193 371 A CA 1.840 53.830 52.037 -0.079 0.000 0.629 371 A CB -0.560 18.396 19.000 -0.073 0.000 0.826 371 A HN 0.402 nan 8.150 nan 0.000 0.447 372 R N -0.631 119.721 120.500 -0.248 0.000 2.159 372 R HA -0.119 4.221 4.340 0.000 0.000 0.237 372 R C 2.276 178.499 176.300 -0.129 0.000 1.131 372 R CA 1.221 57.171 56.100 -0.251 0.000 0.982 372 R CB -1.147 28.887 30.300 -0.443 0.000 0.868 372 R HN 0.582 nan 8.270 nan 0.000 0.453 373 G N 0.248 108.994 108.800 -0.089 0.000 2.404 373 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 373 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 373 G C 1.575 176.469 174.900 -0.009 0.000 1.189 373 G CA 0.438 45.519 45.100 -0.032 0.000 0.789 373 G HN 0.130 nan 8.290 nan 0.000 0.533 374 V N 0.686 120.598 119.914 -0.003 0.000 2.287 374 V HA -0.281 3.839 4.120 0.000 0.000 0.248 374 V C 2.960 179.051 176.094 -0.006 0.000 1.053 374 V CA 2.395 64.704 62.300 0.014 0.000 1.027 374 V CB -0.622 31.187 31.823 -0.022 0.000 0.646 374 V HN 0.433 nan 8.190 nan 0.000 0.447 375 Q N -0.548 119.230 119.800 -0.036 0.000 2.096 375 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 375 Q C 2.311 178.304 176.000 -0.011 0.000 0.982 375 Q CA 2.161 57.947 55.803 -0.029 0.000 0.850 375 Q CB -0.215 28.493 28.738 -0.051 0.000 0.901 375 Q HN 0.520 nan 8.270 nan 0.000 0.422 376 K N 0.954 121.343 120.400 -0.017 0.000 2.057 376 K HA -0.102 4.218 4.320 0.000 0.000 0.206 376 K C 1.721 178.330 176.600 0.016 0.000 1.050 376 K CA 0.970 57.254 56.287 -0.005 0.000 0.935 376 K CB -0.262 32.230 32.500 -0.014 0.000 0.715 376 K HN 0.172 nan 8.250 nan 0.000 0.439 377 I N 0.292 120.874 120.570 0.020 0.000 2.394 377 I HA -0.199 3.971 4.170 0.000 0.000 0.251 377 I C 1.544 177.702 176.117 0.068 0.000 1.136 377 I CA 0.978 62.298 61.300 0.034 0.000 1.425 377 I CB 0.135 38.145 38.000 0.017 0.000 1.079 377 I HN 0.187 nan 8.210 nan 0.000 0.425 378 L N -0.410 120.853 121.223 0.067 0.000 2.179 378 L HA -0.164 4.176 4.340 0.000 0.000 0.208 378 L C 2.462 179.397 176.870 0.109 0.000 1.096 378 L CA 0.957 55.863 54.840 0.110 0.000 0.779 378 L CB -0.601 41.505 42.059 0.078 0.000 0.922 378 L HN 0.258 nan 8.230 nan 0.000 0.443 379 Q N 0.120 119.956 119.800 0.059 0.000 2.084 379 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 379 Q C 1.640 177.664 176.000 0.040 0.000 0.978 379 Q CA 1.707 57.531 55.803 0.035 0.000 0.844 379 Q CB -0.008 28.739 28.738 0.015 0.000 0.898 379 Q HN 0.440 nan 8.270 nan 0.000 0.426 380 D N -0.731 119.703 120.400 0.057 0.000 2.269 380 D HA -0.133 4.507 4.640 0.000 0.000 0.208 380 D C 1.308 177.668 176.300 0.100 0.000 0.963 380 D CA 0.634 54.669 54.000 0.058 0.000 0.864 380 D CB -0.104 40.726 40.800 0.051 0.000 0.936 380 D HN 0.244 nan 8.370 nan 0.000 0.505 381 Y N 1.612 121.906 120.300 -0.009 0.000 2.314 381 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 381 Y C 1.720 177.614 175.900 -0.010 0.000 1.129 381 Y CA 1.135 59.229 58.100 -0.010 0.000 1.201 381 Y CB 0.107 38.562 38.460 -0.009 0.000 0.999 381 Y HN -0.184 nan 8.280 nan 0.000 0.541 382 K N -0.721 119.622 120.400 -0.094 0.000 2.148 382 K HA -0.105 4.215 4.320 0.000 0.000 0.204 382 K C 2.184 178.700 176.600 -0.141 0.000 1.050 382 K CA 1.377 57.565 56.287 -0.165 0.000 0.942 382 K CB -0.130 32.330 32.500 -0.066 0.000 0.724 382 K HN 0.163 nan 8.250 nan 0.000 0.446 383 S N 1.177 116.830 115.700 -0.078 0.000 2.428 383 S HA 0.002 4.472 4.470 0.000 0.000 0.230 383 S C 1.748 176.308 174.600 -0.067 0.000 1.014 383 S CA 0.770 58.936 58.200 -0.057 0.000 0.957 383 S CB 0.019 63.204 63.200 -0.024 0.000 0.784 383 S HN 0.207 nan 8.310 nan 0.000 0.499 384 L N 0.860 122.031 121.223 -0.086 0.000 2.307 384 L HA 0.085 4.425 4.340 0.000 0.000 0.211 384 L C 2.386 179.185 176.870 -0.119 0.000 1.099 384 L CA 0.494 55.291 54.840 -0.071 0.000 0.816 384 L CB -0.333 41.720 42.059 -0.010 0.000 0.952 384 L HN 0.259 nan 8.230 nan 0.000 0.455 385 Q N 0.370 120.035 119.800 -0.225 0.000 2.368 385 Q HA -0.234 4.106 4.340 0.000 0.000 0.210 385 Q C 1.239 177.164 176.000 -0.125 0.000 0.982 385 Q CA 1.683 57.347 55.803 -0.232 0.000 0.884 385 Q CB -0.104 28.428 28.738 -0.343 0.000 0.933 385 Q HN 0.629 nan 8.270 nan 0.000 0.460 386 D N 0.264 120.606 120.400 -0.097 0.000 2.120 386 D HA -0.089 4.551 4.640 0.000 0.000 0.202 386 D C 1.579 177.852 176.300 -0.046 0.000 0.972 386 D CA 0.851 54.813 54.000 -0.063 0.000 0.837 386 D CB -0.022 40.746 40.800 -0.053 0.000 0.989 386 D HN 0.194 nan 8.370 nan 0.000 0.469 387 I N 0.776 121.321 120.570 -0.042 0.000 2.546 387 I HA -0.149 4.021 4.170 0.000 0.000 0.255 387 I C 1.708 177.812 176.117 -0.021 0.000 1.163 387 I CA 0.331 61.615 61.300 -0.026 0.000 1.457 387 I CB -0.100 37.888 38.000 -0.019 0.000 1.092 387 I HN 0.028 nan 8.210 nan 0.000 0.434 388 I N 1.355 121.907 120.570 -0.030 0.000 2.226 388 I HA -0.260 3.910 4.170 0.000 0.000 0.245 388 I C 2.795 178.901 176.117 -0.018 0.000 1.100 388 I CA 1.740 63.029 61.300 -0.018 0.000 1.374 388 I CB -1.491 36.494 38.000 -0.026 0.000 1.057 388 I HN 0.194 nan 8.210 nan 0.000 0.413 389 A N 0.316 123.119 122.820 -0.029 0.000 2.014 389 A HA -0.087 4.233 4.320 0.000 0.000 0.218 389 A C 2.229 179.802 177.584 -0.017 0.000 1.163 389 A CA 1.014 53.037 52.037 -0.023 0.000 0.652 389 A CB -0.304 18.678 19.000 -0.030 0.000 0.808 389 A HN 0.254 nan 8.150 nan 0.000 0.449 390 I N -1.227 119.333 120.570 -0.018 0.000 2.429 390 I HA 0.065 4.235 4.170 0.000 0.000 0.247 390 I C 1.791 177.903 176.117 -0.009 0.000 1.099 390 I CA 1.193 62.485 61.300 -0.013 0.000 1.422 390 I CB -0.640 37.351 38.000 -0.015 0.000 1.112 390 I HN 0.231 nan 8.210 nan 0.000 0.430 391 L N -0.513 120.705 121.223 -0.007 0.000 2.858 391 L HA 0.376 4.716 4.340 0.000 0.000 0.251 391 L C 0.735 177.605 176.870 -0.001 0.000 1.149 391 L CA 0.014 54.851 54.840 -0.004 0.000 0.955 391 L CB 0.416 42.473 42.059 -0.003 0.000 1.289 391 L HN 0.352 nan 8.230 nan 0.000 0.542 392 G N -0.015 108.784 108.800 -0.001 0.000 2.860 392 G HA2 -0.319 3.641 3.960 0.000 0.000 0.553 392 G HA3 -0.319 3.641 3.960 0.000 0.000 0.553 392 G C 0.256 175.161 174.900 0.008 0.000 1.439 392 G CA -0.012 45.090 45.100 0.003 0.000 0.879 392 G HN 0.045 nan 8.290 nan 0.000 0.545 393 M N -0.149 119.459 119.600 0.014 0.000 2.394 393 M HA 0.036 4.516 4.480 0.000 0.000 0.264 393 M C 1.299 177.609 176.300 0.017 0.000 1.073 393 M CA 1.277 56.590 55.300 0.022 0.000 1.111 393 M CB 0.039 32.656 32.600 0.028 0.000 1.401 393 M HN 0.500 nan 8.290 nan 0.000 0.448 394 D N 0.417 120.824 120.400 0.012 0.000 2.395 394 D HA 0.025 4.665 4.640 0.000 0.000 0.226 394 D C 0.297 176.601 176.300 0.008 0.000 1.146 394 D CA 0.426 54.432 54.000 0.010 0.000 0.830 394 D CB 0.311 41.116 40.800 0.008 0.000 0.958 394 D HN 0.315 nan 8.370 nan 0.000 0.501 395 E N 0.672 120.877 120.200 0.008 0.000 2.869 395 E HA 0.188 4.538 4.350 0.000 0.000 0.207 395 E C 0.175 176.780 176.600 0.007 0.000 0.986 395 E CA -0.148 56.256 56.400 0.006 0.000 1.131 395 E CB 1.139 30.841 29.700 0.003 0.000 1.098 395 E HN 0.270 nan 8.360 nan 0.000 0.459 396 L N 1.075 122.304 121.223 0.010 0.000 2.360 396 L HA 0.293 4.633 4.340 0.000 0.000 0.271 396 L C 1.000 177.877 176.870 0.010 0.000 1.057 396 L CA -0.735 54.113 54.840 0.013 0.000 0.803 396 L CB 1.248 43.319 42.059 0.020 0.000 1.207 396 L HN -0.022 nan 8.230 nan 0.000 0.445 397 S N -0.075 115.631 115.700 0.010 0.000 2.589 397 S HA 0.089 4.559 4.470 0.000 0.000 0.265 397 S C 0.790 175.394 174.600 0.008 0.000 1.342 397 S CA -0.612 57.593 58.200 0.008 0.000 1.005 397 S CB 0.942 64.146 63.200 0.007 0.000 0.909 397 S HN 0.593 nan 8.310 nan 0.000 0.555 398 E N 0.675 120.879 120.200 0.006 0.000 2.150 398 E HA -0.134 4.216 4.350 0.000 0.000 0.193 398 E C 1.815 178.417 176.600 0.004 0.000 0.985 398 E CA 0.965 57.368 56.400 0.005 0.000 0.814 398 E CB -0.286 29.416 29.700 0.003 0.000 0.752 398 E HN 0.874 nan 8.360 nan 0.000 0.466 399 E N 0.662 120.865 120.200 0.005 0.000 2.107 399 E HA -0.166 4.184 4.350 0.000 0.000 0.191 399 E C 0.920 177.524 176.600 0.007 0.000 0.982 399 E CA 0.935 57.337 56.400 0.004 0.000 0.809 399 E CB 0.195 29.897 29.700 0.005 0.000 0.756 399 E HN 0.096 nan 8.360 nan 0.000 0.459 400 D N 0.204 120.611 120.400 0.012 0.000 2.234 400 D HA -0.052 4.588 4.640 0.000 0.000 0.205 400 D C 1.689 178.004 176.300 0.024 0.000 0.962 400 D CA 0.593 54.606 54.000 0.021 0.000 0.855 400 D CB 0.056 40.870 40.800 0.023 0.000 0.951 400 D HN 0.059 nan 8.370 nan 0.000 0.500 401 K N -0.046 120.364 120.400 0.016 0.000 2.032 401 K HA -0.146 4.174 4.320 0.000 0.000 0.209 401 K C 1.799 178.400 176.600 0.001 0.000 1.048 401 K CA 0.750 57.045 56.287 0.013 0.000 0.927 401 K CB -0.115 32.391 32.500 0.008 0.000 0.712 401 K HN 0.062 nan 8.250 nan 0.000 0.441 402 L N 0.772 121.992 121.223 -0.005 0.000 1.994 402 L HA -0.183 4.157 4.340 0.000 0.000 0.208 402 L C 2.390 179.241 176.870 -0.033 0.000 1.071 402 L CA 1.822 56.650 54.840 -0.020 0.000 0.745 402 L CB -1.061 40.989 42.059 -0.015 0.000 0.892 402 L HN 0.184 nan 8.230 nan 0.000 0.431 403 T N -0.966 113.580 114.554 -0.013 0.000 2.685 403 T HA -0.228 4.122 4.350 0.000 0.000 0.268 403 T C 1.995 176.672 174.700 -0.039 0.000 1.034 403 T CA 1.754 63.848 62.100 -0.010 0.000 1.149 403 T CB -0.444 68.440 68.868 0.027 0.000 0.860 403 T HN 0.105 nan 8.240 nan 0.000 0.449 404 V N 1.614 121.521 119.914 -0.013 0.000 2.237 404 V HA -0.194 3.926 4.120 0.000 0.000 0.245 404 V C 2.696 178.668 176.094 -0.203 0.000 1.046 404 V CA 2.105 64.368 62.300 -0.063 0.000 1.007 404 V CB -1.012 30.859 31.823 0.080 0.000 0.638 404 V HN 0.509 nan 8.190 nan 0.000 0.445 405 S N 0.449 116.075 115.700 -0.123 0.000 2.359 405 S HA -0.305 4.165 4.470 0.000 0.000 0.222 405 S C 2.021 176.494 174.600 -0.212 0.000 1.038 405 S CA 1.968 60.084 58.200 -0.141 0.000 1.051 405 S CB -0.527 62.620 63.200 -0.088 0.000 0.944 405 S HN 0.529 nan 8.310 nan 0.000 0.433 406 R N 1.560 121.948 120.500 -0.186 0.000 2.083 406 R HA -0.045 4.295 4.340 0.000 0.000 0.237 406 R C 2.726 178.885 176.300 -0.234 0.000 1.137 406 R CA 1.313 57.287 56.100 -0.211 0.000 0.951 406 R CB -0.757 29.463 30.300 -0.132 0.000 0.851 406 R HN 0.474 nan 8.270 nan 0.000 0.434 407 A N 1.469 124.143 122.820 -0.243 0.000 1.851 407 A HA -0.201 4.119 4.320 0.000 0.000 0.216 407 A C 2.109 179.481 177.584 -0.354 0.000 1.195 407 A CA 1.510 53.377 52.037 -0.283 0.000 0.622 407 A CB -0.488 18.282 19.000 -0.383 0.000 0.831 407 A HN 0.243 nan 8.150 nan 0.000 0.444 408 R N -0.428 119.770 120.500 -0.503 0.000 2.159 408 R HA -0.112 4.228 4.340 0.000 0.000 0.237 408 R C 2.042 178.205 176.300 -0.229 0.000 1.131 408 R CA 1.622 57.500 56.100 -0.370 0.000 0.982 408 R CB -0.215 29.884 30.300 -0.335 0.000 0.868 408 R HN 0.519 nan 8.270 nan 0.000 0.453 409 K N 0.092 120.309 120.400 -0.305 0.000 2.186 409 K HA 0.057 4.377 4.320 0.000 0.000 0.202 409 K C 1.900 178.262 176.600 -0.398 0.000 1.052 409 K CA 0.676 56.679 56.287 -0.472 0.000 0.965 409 K CB 0.167 32.178 32.500 -0.815 0.000 0.746 409 K HN 0.098 nan 8.250 nan 0.000 0.457 410 I N 1.225 121.658 120.570 -0.228 0.000 2.202 410 I HA -0.282 3.888 4.170 0.000 0.000 0.242 410 I C 2.400 178.620 176.117 0.173 0.000 1.091 410 I CA 1.230 62.538 61.300 0.014 0.000 1.368 410 I CB -0.148 37.925 38.000 0.123 0.000 1.058 410 I HN 0.219 nan 8.210 nan 0.000 0.410 411 Q N 0.383 120.221 119.800 0.062 0.000 2.096 411 Q HA -0.292 4.048 4.340 0.000 0.000 0.208 411 Q C 2.387 178.465 176.000 0.130 0.000 0.993 411 Q CA 1.970 57.824 55.803 0.084 0.000 0.862 411 Q CB -0.108 28.640 28.738 0.016 0.000 0.915 411 Q HN 0.395 nan 8.270 nan 0.000 0.416 412 R N -0.789 119.790 120.500 0.132 0.000 2.073 412 R HA -0.093 4.247 4.340 0.000 0.000 0.229 412 R C 1.937 178.392 176.300 0.258 0.000 1.120 412 R CA 1.038 57.276 56.100 0.229 0.000 0.967 412 R CB -0.233 30.228 30.300 0.268 0.000 0.862 412 R HN 0.173 nan 8.270 nan 0.000 0.436 413 F N 0.878 120.862 119.950 0.055 0.000 2.365 413 F HA -0.043 4.484 4.527 0.000 0.000 0.300 413 F C 1.468 177.378 175.800 0.183 0.000 1.090 413 F CA 0.997 58.995 58.000 -0.005 0.000 1.408 413 F CB 0.014 38.809 39.000 -0.340 0.000 1.060 413 F HN -0.038 nan 8.300 nan 0.000 0.534 414 L N -0.538 120.889 121.223 0.341 0.000 2.275 414 L HA -0.094 4.246 4.340 0.000 0.000 0.215 414 L C 1.553 178.446 176.870 0.038 0.000 1.119 414 L CA 0.556 55.549 54.840 0.255 0.000 0.790 414 L CB -0.785 41.389 42.059 0.193 0.000 0.919 414 L HN 0.136 nan 8.230 nan 0.000 0.443 415 S N -0.415 115.281 115.700 -0.007 0.000 2.614 415 S HA 0.349 4.819 4.470 0.000 0.000 0.265 415 S C -0.334 174.139 174.600 -0.211 0.000 1.303 415 S CA -0.495 57.634 58.200 -0.117 0.000 1.000 415 S CB 1.811 64.930 63.200 -0.135 0.000 0.935 415 S HN 0.275 nan 8.310 nan 0.000 0.551 416 Q N 0.568 120.194 119.800 -0.289 0.000 2.403 416 Q HA 0.400 4.740 4.340 0.000 0.000 0.267 416 Q C -3.146 172.611 176.000 -0.406 0.000 0.991 416 Q CA -1.790 53.833 55.803 -0.300 0.000 0.906 416 Q CB 2.247 30.870 28.738 -0.192 0.000 1.422 416 Q HN 0.572 nan 8.270 nan 0.000 0.400 417 P HA 0.202 nan 4.420 nan 0.000 0.281 417 P C -1.086 176.215 177.300 0.002 0.000 1.252 417 P CA 0.225 63.212 63.100 -0.189 0.000 0.778 417 P CB 0.287 31.916 31.700 -0.119 0.000 0.895 418 F N 1.242 121.184 119.950 -0.014 0.000 2.399 418 F HA 0.231 4.758 4.527 0.000 0.000 0.334 418 F C 2.264 178.070 175.800 0.010 0.000 1.097 418 F CA -0.705 57.292 58.000 -0.003 0.000 1.076 418 F CB 1.961 40.959 39.000 -0.003 0.000 1.162 418 F HN 0.377 nan 8.300 nan 0.000 0.495 419 Q N 1.621 121.547 119.800 0.209 0.000 2.084 419 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 419 Q C 1.722 177.781 176.000 0.097 0.000 0.978 419 Q CA 1.407 57.276 55.803 0.110 0.000 0.844 419 Q CB -0.046 28.727 28.738 0.058 0.000 0.898 419 Q HN 0.634 nan 8.270 nan 0.000 0.426 420 V N 0.525 120.489 119.914 0.083 0.000 2.828 420 V HA -0.179 3.941 4.120 0.000 0.000 0.260 420 V C 1.437 177.599 176.094 0.113 0.000 1.101 420 V CA 1.616 63.953 62.300 0.062 0.000 1.123 420 V CB -0.304 31.518 31.823 -0.000 0.000 0.704 420 V HN 0.505 nan 8.190 nan 0.000 0.493 421 A N -1.666 121.247 122.820 0.155 0.000 2.574 421 A HA 0.256 4.576 4.320 0.000 0.000 0.283 421 A C 1.588 179.268 177.584 0.160 0.000 1.270 421 A CA -0.135 52.003 52.037 0.170 0.000 0.945 421 A CB -0.096 18.977 19.000 0.122 0.000 1.127 421 A HN 0.511 nan 8.150 nan 0.000 0.522 422 E N -0.283 119.990 120.200 0.121 0.000 2.153 422 E HA -0.139 4.212 4.350 0.000 0.000 0.194 422 E C 1.696 178.333 176.600 0.061 0.000 0.988 422 E CA 1.383 57.836 56.400 0.087 0.000 0.811 422 E CB -0.071 29.666 29.700 0.061 0.000 0.746 422 E HN 0.486 nan 8.360 nan 0.000 0.466 423 V N 0.292 120.241 119.914 0.058 0.000 2.295 423 V HA -0.227 3.893 4.120 0.000 0.000 0.246 423 V C 1.857 177.921 176.094 -0.049 0.000 1.049 423 V CA 1.615 63.902 62.300 -0.021 0.000 1.024 423 V CB -0.517 31.267 31.823 -0.065 0.000 0.648 423 V HN 0.218 nan 8.190 nan 0.000 0.447 424 F N 1.032 120.972 119.950 -0.016 0.000 2.558 424 F HA -0.078 4.449 4.527 0.000 0.000 0.298 424 F C 2.313 178.100 175.800 -0.022 0.000 1.119 424 F CA 1.518 59.505 58.000 -0.022 0.000 1.451 424 F CB -0.075 38.909 39.000 -0.027 0.000 1.091 424 F HN 0.331 nan 8.300 nan 0.000 0.563 425 T N -5.414 109.229 114.554 0.149 0.000 3.019 425 T HA 0.389 4.739 4.350 0.000 0.000 0.247 425 T C 1.792 176.460 174.700 -0.053 0.000 0.992 425 T CA 0.522 62.676 62.100 0.090 0.000 1.036 425 T CB 0.381 69.348 68.868 0.165 0.000 1.063 425 T HN 0.189 nan 8.240 nan 0.000 0.476 426 G N 1.302 110.068 108.800 -0.056 0.000 2.199 426 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 426 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 426 G C -0.113 174.683 174.900 -0.174 0.000 0.982 426 G CA 0.135 45.156 45.100 -0.133 0.000 0.632 426 G HN 0.785 nan 8.290 nan 0.000 0.529 427 H N -0.527 118.552 119.070 0.014 0.000 2.502 427 H HA 0.597 5.153 4.556 0.000 0.000 0.327 427 H C 0.478 175.813 175.328 0.011 0.000 1.099 427 H CA -0.640 55.411 56.048 0.006 0.000 1.323 427 H CB 1.666 31.424 29.762 -0.006 0.000 1.450 427 H HN 0.260 nan 8.280 nan 0.000 0.502 428 L N 2.493 123.798 121.223 0.137 0.000 2.380 428 L HA 0.289 4.629 4.340 0.000 0.000 0.273 428 L C 0.862 177.779 176.870 0.078 0.000 1.138 428 L CA 0.082 54.971 54.840 0.082 0.000 0.832 428 L CB 0.512 42.604 42.059 0.055 0.000 1.124 428 L HN 0.775 nan 8.230 nan 0.000 0.454 429 G N 3.278 112.125 108.800 0.078 0.000 2.562 429 G HA2 0.386 4.346 3.960 0.000 0.000 0.275 429 G HA3 0.386 4.346 3.960 0.000 0.000 0.275 429 G C -1.078 173.863 174.900 0.067 0.000 1.196 429 G CA -0.574 44.580 45.100 0.090 0.000 0.908 429 G HN 0.461 nan 8.290 nan 0.000 0.524 430 K N 0.819 121.267 120.400 0.080 0.000 2.545 430 K HA 0.251 4.571 4.320 0.000 0.000 0.252 430 K C -1.368 175.270 176.600 0.064 0.000 0.948 430 K CA -0.938 55.378 56.287 0.049 0.000 0.827 430 K CB 2.218 34.725 32.500 0.011 0.000 1.128 430 K HN 0.323 nan 8.250 nan 0.000 0.429 431 L N 3.785 125.031 121.223 0.038 0.000 2.261 431 L HA 0.292 4.632 4.340 0.000 0.000 0.289 431 L C -0.919 175.959 176.870 0.014 0.000 1.059 431 L CA -0.526 54.329 54.840 0.026 0.000 0.816 431 L CB 0.875 42.940 42.059 0.009 0.000 1.191 431 L HN 0.294 nan 8.230 nan 0.000 0.431 432 V N 8.184 128.106 119.914 0.014 0.000 2.364 432 V HA 0.389 4.509 4.120 0.000 0.000 0.272 432 V C -1.878 174.221 176.094 0.010 0.000 1.036 432 V CA -1.452 60.852 62.300 0.007 0.000 0.880 432 V CB 0.920 32.737 31.823 -0.009 0.000 0.991 432 V HN 0.731 nan 8.190 nan 0.000 0.460 433 P HA 0.030 nan 4.420 nan 0.000 0.267 433 P C 0.821 178.126 177.300 0.008 0.000 1.200 433 P CA -0.233 62.870 63.100 0.004 0.000 0.772 433 P CB 0.698 32.400 31.700 0.003 0.000 0.855 434 L N 4.225 125.448 121.223 -0.000 0.000 2.013 434 L HA -0.244 4.096 4.340 0.000 0.000 0.212 434 L C 1.880 178.726 176.870 -0.040 0.000 1.073 434 L CA 2.047 56.873 54.840 -0.025 0.000 0.753 434 L CB -0.774 41.274 42.059 -0.018 0.000 0.890 434 L HN 0.285 nan 8.230 nan 0.000 0.432 435 K N -0.553 119.839 120.400 -0.014 0.000 2.097 435 K HA -0.180 4.140 4.320 0.000 0.000 0.206 435 K C 1.930 178.549 176.600 0.032 0.000 1.049 435 K CA 1.823 58.109 56.287 -0.001 0.000 0.933 435 K CB -0.188 32.319 32.500 0.012 0.000 0.717 435 K HN 0.564 nan 8.250 nan 0.000 0.442 436 E N 0.030 120.259 120.200 0.048 0.000 2.158 436 E HA -0.083 4.267 4.350 0.000 0.000 0.191 436 E C 1.921 178.610 176.600 0.149 0.000 0.982 436 E CA 1.044 57.497 56.400 0.088 0.000 0.823 436 E CB 0.003 29.749 29.700 0.077 0.000 0.766 436 E HN 0.246 nan 8.360 nan 0.000 0.468 437 T N 1.810 116.438 114.554 0.123 0.000 2.643 437 T HA -0.148 4.202 4.350 0.000 0.000 0.264 437 T C 2.050 176.902 174.700 0.253 0.000 1.045 437 T CA 1.066 63.286 62.100 0.200 0.000 1.155 437 T CB -0.277 68.635 68.868 0.074 0.000 0.863 437 T HN 0.089 nan 8.240 nan 0.000 0.420 438 I N 0.984 121.597 120.570 0.072 0.000 2.151 438 I HA -0.235 3.935 4.170 0.000 0.000 0.243 438 I C 2.607 178.813 176.117 0.148 0.000 1.080 438 I CA 1.490 62.817 61.300 0.044 0.000 1.339 438 I CB -0.349 37.601 38.000 -0.084 0.000 1.039 438 I HN 0.197 nan 8.210 nan 0.000 0.409 439 K N 1.080 121.561 120.400 0.135 0.000 2.002 439 K HA -0.140 4.180 4.320 0.000 0.000 0.209 439 K C 2.212 178.911 176.600 0.165 0.000 1.048 439 K CA 1.638 58.004 56.287 0.133 0.000 0.930 439 K CB -0.563 32.000 32.500 0.104 0.000 0.714 439 K HN 0.334 nan 8.250 nan 0.000 0.438 440 G N 0.575 109.499 108.800 0.207 0.000 2.553 440 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 440 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 440 G C 1.282 176.170 174.900 -0.019 0.000 1.195 440 G CA 1.271 46.438 45.100 0.113 0.000 0.779 440 G HN 0.323 nan 8.290 nan 0.000 0.577 441 F N 0.629 120.679 119.950 0.167 0.000 2.259 441 F HA 0.052 4.579 4.527 0.000 0.000 0.298 441 F C 2.856 178.692 175.800 0.059 0.000 1.088 441 F CA 1.343 59.407 58.000 0.108 0.000 1.358 441 F CB -0.269 38.805 39.000 0.123 0.000 1.040 441 F HN 0.189 nan 8.300 nan 0.000 0.505 442 Q N 0.339 120.279 119.800 0.232 0.000 2.096 442 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 442 Q C 2.042 178.101 176.000 0.098 0.000 0.982 442 Q CA 1.790 57.678 55.803 0.141 0.000 0.850 442 Q CB -0.124 28.687 28.738 0.121 0.000 0.901 442 Q HN 0.493 nan 8.270 nan 0.000 0.422 443 Q N -0.290 119.575 119.800 0.109 0.000 2.245 443 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 443 Q C 2.098 178.167 176.000 0.115 0.000 0.955 443 Q CA 0.789 56.662 55.803 0.116 0.000 0.870 443 Q CB 0.178 29.069 28.738 0.255 0.000 0.945 443 Q HN 0.482 nan 8.270 nan 0.000 0.461 444 I N 0.457 121.066 120.570 0.065 0.000 2.163 444 I HA -0.285 3.885 4.170 0.000 0.000 0.240 444 I C 2.154 178.250 176.117 -0.036 0.000 1.081 444 I CA 1.023 62.303 61.300 -0.033 0.000 1.353 444 I CB -0.316 37.530 38.000 -0.257 0.000 1.054 444 I HN 0.185 nan 8.210 nan 0.000 0.407 445 L N 0.877 122.102 121.223 0.003 0.000 2.081 445 L HA -0.246 4.094 4.340 0.000 0.000 0.212 445 L C 2.553 179.421 176.870 -0.003 0.000 1.080 445 L CA 1.461 56.306 54.840 0.009 0.000 0.754 445 L CB -0.525 41.560 42.059 0.043 0.000 0.893 445 L HN 0.295 nan 8.230 nan 0.000 0.433 446 A N -0.937 121.883 122.820 -0.001 0.000 2.238 446 A HA 0.253 4.573 4.320 0.000 0.000 0.208 446 A C 1.710 179.273 177.584 -0.033 0.000 1.177 446 A CA 0.729 52.758 52.037 -0.013 0.000 0.804 446 A CB -0.398 18.595 19.000 -0.012 0.000 0.823 446 A HN 0.543 nan 8.150 nan 0.000 0.482 447 G N -0.463 108.313 108.800 -0.040 0.000 2.143 447 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 447 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 447 G C 0.434 175.286 174.900 -0.080 0.000 0.991 447 G CA 0.552 45.623 45.100 -0.047 0.000 0.689 447 G HN 0.605 nan 8.290 nan 0.000 0.522 448 E N -1.117 118.986 120.200 -0.162 0.000 2.472 448 E HA 0.005 4.355 4.350 0.000 0.000 0.200 448 E C 0.438 176.631 176.600 -0.679 0.000 1.046 448 E CA 0.746 56.911 56.400 -0.391 0.000 0.871 448 E CB -0.055 29.340 29.700 -0.508 0.000 0.806 448 E HN 0.813 nan 8.360 nan 0.000 0.533 449 Y N -0.967 119.302 120.300 -0.052 0.000 2.712 449 Y HA 0.133 4.683 4.550 0.000 0.000 0.250 449 Y C 0.641 176.447 175.900 -0.156 0.000 1.101 449 Y CA -0.596 57.420 58.100 -0.139 0.000 1.118 449 Y CB 0.664 39.134 38.460 0.017 0.000 1.203 449 Y HN -0.091 nan 8.280 nan 0.000 0.587 450 D N -0.026 120.367 120.400 -0.010 0.000 2.224 450 D HA -0.156 4.484 4.640 0.000 0.000 0.205 450 D C 2.024 178.342 176.300 0.031 0.000 0.965 450 D CA 1.409 55.408 54.000 -0.001 0.000 0.852 450 D CB -0.073 40.736 40.800 0.015 0.000 0.947 450 D HN 0.653 nan 8.370 nan 0.000 0.494 451 H N 0.005 119.114 119.070 0.064 0.000 2.502 451 H HA 0.067 4.623 4.556 0.000 0.000 0.283 451 H C 0.966 176.346 175.328 0.086 0.000 1.015 451 H CA 0.065 56.146 56.048 0.055 0.000 1.298 451 H CB -0.249 29.531 29.762 0.030 0.000 1.411 451 H HN 0.090 nan 8.280 nan 0.000 0.556 452 L N 3.591 124.667 121.223 -0.244 0.000 2.426 452 L HA 0.169 4.509 4.340 0.000 0.000 0.271 452 L C -1.810 175.112 176.870 0.087 0.000 1.169 452 L CA -1.834 52.964 54.840 -0.071 0.000 0.836 452 L CB 0.540 42.545 42.059 -0.089 0.000 1.112 452 L HN 0.095 nan 8.230 nan 0.000 0.465 453 P HA -0.053 nan 4.420 nan 0.000 0.266 453 P C 0.329 177.729 177.300 0.166 0.000 1.195 453 P CA -0.017 63.126 63.100 0.072 0.000 0.768 453 P CB 0.656 32.369 31.700 0.022 0.000 0.838 454 E N 2.459 122.744 120.200 0.142 0.000 2.130 454 E HA -0.260 4.090 4.350 0.000 0.000 0.196 454 E C 0.925 177.662 176.600 0.228 0.000 0.998 454 E CA 1.248 57.747 56.400 0.166 0.000 0.806 454 E CB 0.044 29.765 29.700 0.036 0.000 0.738 454 E HN 0.351 nan 8.360 nan 0.000 0.459 455 Q N -0.723 119.144 119.800 0.112 0.000 2.415 455 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 455 Q C 1.384 177.427 176.000 0.071 0.000 0.946 455 Q CA 0.655 56.509 55.803 0.086 0.000 0.951 455 Q CB 0.718 29.467 28.738 0.018 0.000 1.026 455 Q HN 0.361 nan 8.270 nan 0.000 0.510 456 A N -0.752 122.051 122.820 -0.028 0.000 2.072 456 A HA -0.007 4.313 4.320 0.000 0.000 0.216 456 A C 1.293 178.653 177.584 -0.374 0.000 1.156 456 A CA 0.529 52.386 52.037 -0.300 0.000 0.701 456 A CB -0.210 18.435 19.000 -0.591 0.000 0.816 456 A HN 0.246 nan 8.150 nan 0.000 0.458 457 F N -2.515 117.435 119.950 0.000 0.000 2.698 457 F HA 0.213 4.740 4.527 0.000 0.000 0.295 457 F C 0.807 176.717 175.800 0.184 0.000 1.124 457 F CA -0.596 57.439 58.000 0.058 0.000 1.426 457 F CB -0.375 38.594 39.000 -0.051 0.000 1.120 457 F HN 0.238 nan 8.300 nan 0.000 0.583 458 Y N 1.993 122.388 120.300 0.157 0.000 2.610 458 Y HA 0.108 4.658 4.550 0.000 0.000 0.332 458 Y C 0.905 176.806 175.900 0.002 0.000 1.201 458 Y CA -1.027 57.112 58.100 0.065 0.000 1.465 458 Y CB 0.231 38.707 38.460 0.027 0.000 1.283 458 Y HN 0.056 nan 8.280 nan 0.000 0.563 459 M N 5.285 124.542 119.600 -0.572 0.000 2.212 459 M HA -0.175 4.305 4.480 0.000 0.000 0.193 459 M C -1.106 175.007 176.300 -0.311 0.000 0.493 459 M CA 1.052 56.008 55.300 -0.573 0.000 0.427 459 M CB -2.770 29.324 32.600 -0.843 0.000 1.120 459 M HN 0.410 nan 8.290 nan 0.000 0.929 460 V N -3.610 116.190 119.914 -0.189 0.000 3.158 460 V HA 1.061 5.181 4.120 0.000 0.000 0.311 460 V C 0.858 176.865 176.094 -0.145 0.000 1.181 460 V CA -0.320 61.911 62.300 -0.115 0.000 1.054 460 V CB 1.392 33.207 31.823 -0.014 0.000 1.085 460 V HN 0.380 nan 8.190 nan 0.000 0.446 461 G N 0.258 109.009 108.800 -0.082 0.000 3.142 461 G HA2 0.439 4.399 3.960 0.000 0.000 0.178 461 G HA3 0.439 4.399 3.960 0.000 0.000 0.178 461 G C -2.155 172.704 174.900 -0.067 0.000 1.941 461 G CA -0.157 44.890 45.100 -0.088 0.000 0.902 461 G HN 0.752 nan 8.290 nan 0.000 0.517 462 P HA 0.190 nan 4.420 nan 0.000 0.279 462 P C 0.683 178.167 177.300 0.307 0.000 1.282 462 P CA -0.592 62.605 63.100 0.161 0.000 0.788 462 P CB 1.342 33.094 31.700 0.086 0.000 1.139 463 I N 0.036 120.765 120.570 0.264 0.000 2.493 463 I HA -0.189 3.981 4.170 0.000 0.000 0.254 463 I C 1.882 177.894 176.117 -0.175 0.000 1.160 463 I CA 1.639 62.897 61.300 -0.070 0.000 1.445 463 I CB -0.761 37.094 38.000 -0.241 0.000 1.086 463 I HN 0.214 nan 8.210 nan 0.000 0.433 464 E N 0.580 120.748 120.200 -0.052 0.000 2.153 464 E HA -0.209 4.141 4.350 0.000 0.000 0.194 464 E C 1.941 178.497 176.600 -0.073 0.000 0.988 464 E CA 1.190 57.559 56.400 -0.053 0.000 0.811 464 E CB -0.183 29.514 29.700 -0.005 0.000 0.746 464 E HN 0.550 nan 8.360 nan 0.000 0.466 465 E N -0.603 119.569 120.200 -0.046 0.000 2.482 465 E HA -0.009 4.341 4.350 0.000 0.000 0.196 465 E C 1.532 178.064 176.600 -0.113 0.000 1.047 465 E CA 0.450 56.819 56.400 -0.052 0.000 0.869 465 E CB 0.159 29.852 29.700 -0.013 0.000 0.836 465 E HN 0.253 nan 8.360 nan 0.000 0.520 466 A N 0.335 123.027 122.820 -0.212 0.000 1.911 466 A HA -0.023 4.297 4.320 0.000 0.000 0.212 466 A C 2.322 179.635 177.584 -0.453 0.000 1.189 466 A CA 0.274 52.050 52.037 -0.433 0.000 0.639 466 A CB -0.211 18.331 19.000 -0.763 0.000 0.839 466 A HN 0.096 nan 8.150 nan 0.000 0.449 467 V N 0.332 120.030 119.914 -0.360 0.000 2.407 467 V HA -0.259 3.861 4.120 0.000 0.000 0.248 467 V C 3.032 179.049 176.094 -0.128 0.000 1.055 467 V CA 1.944 64.122 62.300 -0.203 0.000 1.049 467 V CB -1.119 30.656 31.823 -0.080 0.000 0.662 467 V HN 0.583 nan 8.190 nan 0.000 0.455 468 A N -0.631 122.122 122.820 -0.112 0.000 1.933 468 A HA -0.248 4.072 4.320 0.000 0.000 0.218 468 A C 2.350 179.886 177.584 -0.079 0.000 1.175 468 A CA 2.063 54.057 52.037 -0.072 0.000 0.628 468 A CB -0.418 18.552 19.000 -0.051 0.000 0.814 468 A HN 0.507 nan 8.150 nan 0.000 0.444 469 K N -0.624 119.705 120.400 -0.120 0.000 2.167 469 K HA 0.077 4.397 4.320 0.000 0.000 0.203 469 K C 2.034 178.566 176.600 -0.113 0.000 1.052 469 K CA 0.847 57.069 56.287 -0.109 0.000 0.956 469 K CB -0.186 32.235 32.500 -0.130 0.000 0.735 469 K HN 0.393 nan 8.250 nan 0.000 0.451 470 A N 1.019 123.744 122.820 -0.159 0.000 1.970 470 A HA -0.099 4.221 4.320 0.000 0.000 0.216 470 A C 1.327 178.876 177.584 -0.058 0.000 1.170 470 A CA 1.493 53.456 52.037 -0.125 0.000 0.645 470 A CB -0.166 18.730 19.000 -0.172 0.000 0.816 470 A HN 0.248 nan 8.150 nan 0.000 0.447 471 D N -0.768 119.603 120.400 -0.049 0.000 2.277 471 D HA -0.022 4.618 4.640 0.000 0.000 0.208 471 D C 1.728 178.019 176.300 -0.015 0.000 0.962 471 D CA 0.958 54.946 54.000 -0.020 0.000 0.865 471 D CB -0.016 40.775 40.800 -0.014 0.000 0.939 471 D HN 0.492 nan 8.370 nan 0.000 0.510 472 K N 0.055 120.442 120.400 -0.021 0.000 2.400 472 K HA 0.152 4.472 4.320 0.000 0.000 0.194 472 K C 0.473 177.070 176.600 -0.006 0.000 1.033 472 K CA -0.013 56.268 56.287 -0.010 0.000 1.021 472 K CB 0.218 32.713 32.500 -0.009 0.000 0.808 472 K HN 0.058 nan 8.250 nan 0.000 0.505 473 L N 2.588 123.805 121.223 -0.010 0.000 2.416 473 L HA 0.152 4.492 4.340 0.000 0.000 0.243 473 L C 0.331 177.202 176.870 0.001 0.000 1.373 473 L CA -0.527 54.310 54.840 -0.004 0.000 1.227 473 L CB -0.888 41.166 42.059 -0.009 0.000 1.428 473 L HN 0.205 nan 8.230 nan 0.000 0.425 474 A N 0.000 122.822 122.820 0.003 0.000 2.254 474 A HA 0.000 4.320 4.320 0.000 0.000 0.244 474 A CA 0.000 52.040 52.037 0.004 0.000 0.836 474 A CB 0.000 19.003 19.000 0.006 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486