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 1otj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SERLSITPLG PYIGAQISGA DLTRPLSDNQ FEQLYHAVLR HQVVFLRDQA DATA SEQUENCE ITPQQQRALA QRFGELHIHP VYPHAEGVDE IIVLDTHNDN PPDNDNWHTD DATA SEQUENCE VTFIETPPAG AILAAKELPS TGGDTLWTSG IAAYEALSVP FRQLLSGLRA DATA SEQUENCE EHDFRKSFPE YKYRKTEEEH QRWREAVAKN PPLLHPVVRT HPVSGKQALF DATA SEQUENCE VNEGFTTRIV DVSEKESEAL LSFLFAHITK PEFQVRWRWQ PNDIAIWDNR DATA SEQUENCE VTQHYANADY LPQRRIMHRA TILGDKPFYR A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 E N 3.961 124.177 120.200 0.027 0.000 3.015 3 E HA 0.383 4.733 4.350 -0.000 0.000 0.334 3 E C 0.319 176.934 176.600 0.025 0.000 0.651 3 E CA -0.154 56.260 56.400 0.023 0.000 1.585 3 E CB 0.125 29.837 29.700 0.021 0.000 2.009 3 E HN 0.758 nan 8.360 nan 0.000 0.525 4 R N 0.210 120.725 120.500 0.025 0.000 2.510 4 R HA 0.406 4.746 4.340 -0.000 0.000 0.287 4 R C -0.805 175.510 176.300 0.026 0.000 1.084 4 R CA -0.436 55.679 56.100 0.025 0.000 0.934 4 R CB 1.001 31.313 30.300 0.021 0.000 1.201 4 R HN 0.253 nan 8.270 nan 0.000 0.431 5 L N 2.080 123.321 121.223 0.029 0.000 2.467 5 L HA 0.186 4.526 4.340 -0.000 0.000 0.270 5 L C 0.551 177.433 176.870 0.020 0.000 1.205 5 L CA -0.052 54.803 54.840 0.026 0.000 0.828 5 L CB 1.335 43.410 42.059 0.026 0.000 1.101 5 L HN 0.583 nan 8.230 nan 0.000 0.479 6 S N 3.570 119.281 115.700 0.017 0.000 2.399 6 S HA 0.377 4.846 4.470 -0.000 0.000 0.301 6 S C -0.250 174.349 174.600 -0.001 0.000 1.093 6 S CA -0.792 57.414 58.200 0.011 0.000 1.077 6 S CB -0.209 63.000 63.200 0.015 0.000 0.980 6 S HN 0.302 nan 8.310 nan 0.000 0.494 7 I N 5.474 126.040 120.570 -0.007 0.000 2.307 7 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 7 I C 0.219 176.296 176.117 -0.065 0.000 1.021 7 I CA -0.307 60.968 61.300 -0.042 0.000 1.224 7 I CB 0.577 38.571 38.000 -0.010 0.000 1.376 7 I HN 0.444 nan 8.210 nan 0.000 0.470 8 T N 8.136 122.637 114.554 -0.089 0.000 2.821 8 T HA 0.342 4.691 4.350 -0.000 0.000 0.307 8 T C -2.425 172.194 174.700 -0.135 0.000 1.034 8 T CA -1.339 60.716 62.100 -0.074 0.000 0.953 8 T CB 1.260 70.114 68.868 -0.023 0.000 0.968 8 T HN 0.253 nan 8.240 nan 0.000 0.462 9 P HA 0.152 nan 4.420 nan 0.000 0.266 9 P C 0.386 177.648 177.300 -0.064 0.000 1.195 9 P CA -0.091 62.897 63.100 -0.186 0.000 0.768 9 P CB 0.616 32.287 31.700 -0.047 0.000 0.838 10 L N 1.277 122.486 121.223 -0.024 0.000 2.607 10 L HA 0.387 4.727 4.340 -0.000 0.000 0.228 10 L C 1.149 178.037 176.870 0.029 0.000 1.123 10 L CA 0.216 55.076 54.840 0.035 0.000 0.890 10 L CB -0.145 41.979 42.059 0.107 0.000 1.103 10 L HN 0.541 nan 8.230 nan 0.000 0.468 11 G N -1.200 107.611 108.800 0.018 0.000 2.506 11 G HA2 0.338 4.298 3.960 -0.000 0.000 0.292 11 G HA3 0.338 4.298 3.960 -0.000 0.000 0.292 11 G C -2.596 172.271 174.900 -0.054 0.000 1.425 11 G CA -0.428 44.661 45.100 -0.019 0.000 0.788 11 G HN -0.312 nan 8.290 nan 0.000 0.490 12 P HA 0.064 nan 4.420 nan 0.000 0.219 12 P C 0.571 177.754 177.300 -0.196 0.000 1.150 12 P CA 1.222 64.123 63.100 -0.332 0.000 0.814 12 P CB 0.093 31.359 31.700 -0.723 0.000 0.787 13 Y N -1.827 118.536 120.300 0.104 0.000 2.483 13 Y HA 0.477 5.026 4.550 -0.000 0.000 0.258 13 Y C 1.135 177.100 175.900 0.108 0.000 1.083 13 Y CA -0.841 57.320 58.100 0.101 0.000 1.283 13 Y CB 0.660 39.192 38.460 0.121 0.000 1.178 13 Y HN -0.136 nan 8.280 nan 0.000 0.515 14 I N -0.699 120.021 120.570 0.251 0.000 2.785 14 I HA 0.560 4.729 4.170 -0.000 0.000 0.293 14 I C -0.833 175.387 176.117 0.171 0.000 1.446 14 I CA -0.336 61.089 61.300 0.208 0.000 1.028 14 I CB 1.953 40.088 38.000 0.224 0.000 1.349 14 I HN 0.221 nan 8.210 nan 0.000 0.438 15 G N 4.578 113.450 108.800 0.120 0.000 2.788 15 G HA2 0.509 4.468 3.960 -0.000 0.000 0.686 15 G HA3 0.509 4.468 3.960 -0.000 0.000 0.686 15 G C -1.137 173.743 174.900 -0.033 0.000 1.147 15 G CA -0.234 44.907 45.100 0.068 0.000 0.755 15 G HN 1.807 nan 8.290 nan 0.000 0.634 16 A N 1.825 124.579 122.820 -0.111 0.000 2.583 16 A HA 0.769 5.089 4.320 -0.000 0.000 0.298 16 A C -0.538 176.976 177.584 -0.116 0.000 1.055 16 A CA -0.331 51.562 52.037 -0.241 0.000 0.714 16 A CB 1.261 19.820 19.000 -0.736 0.000 1.277 16 A HN 1.024 nan 8.150 nan 0.000 0.406 17 Q N 0.920 120.694 119.800 -0.044 0.000 2.241 17 Q HA 0.654 4.994 4.340 -0.000 0.000 0.254 17 Q C -0.948 175.032 176.000 -0.032 0.000 0.917 17 Q CA -0.236 55.577 55.803 0.017 0.000 0.919 17 Q CB 2.003 30.811 28.738 0.117 0.000 1.237 17 Q HN 0.645 nan 8.270 nan 0.000 0.434 18 I N 1.063 121.617 120.570 -0.027 0.000 2.433 18 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 18 I C -0.307 175.821 176.117 0.018 0.000 1.001 18 I CA -0.463 60.825 61.300 -0.019 0.000 1.119 18 I CB 2.047 40.024 38.000 -0.038 0.000 1.289 18 I HN 0.450 nan 8.210 nan 0.000 0.438 19 S N 3.279 118.993 115.700 0.023 0.000 2.570 19 S HA 0.773 5.243 4.470 -0.000 0.000 0.286 19 S C 0.297 174.916 174.600 0.032 0.000 1.099 19 S CA 0.314 58.535 58.200 0.036 0.000 0.913 19 S CB 1.777 64.999 63.200 0.037 0.000 1.085 19 S HN 1.084 nan 8.310 nan 0.000 0.480 20 G N 1.075 109.897 108.800 0.037 0.000 2.134 20 G HA2 0.138 4.098 3.960 -0.000 0.000 0.209 20 G HA3 0.138 4.098 3.960 -0.000 0.000 0.209 20 G C -0.019 174.905 174.900 0.039 0.000 0.993 20 G CA -0.031 45.090 45.100 0.035 0.000 0.669 20 G HN 1.434 nan 8.290 nan 0.000 0.519 21 A N 0.298 123.145 122.820 0.044 0.000 2.375 21 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 21 A C -0.582 177.037 177.584 0.057 0.000 1.160 21 A CA -0.156 51.912 52.037 0.052 0.000 0.747 21 A CB 1.165 20.198 19.000 0.054 0.000 1.170 21 A HN 0.253 nan 8.150 nan 0.000 0.458 22 D N 3.397 123.830 120.400 0.056 0.000 2.365 22 D HA 0.244 4.883 4.640 -0.000 0.000 0.237 22 D C 0.640 176.979 176.300 0.065 0.000 1.190 22 D CA -0.114 53.920 54.000 0.056 0.000 0.867 22 D CB 0.732 41.560 40.800 0.047 0.000 1.050 22 D HN 0.522 nan 8.370 nan 0.000 0.491 23 L N 2.928 124.195 121.223 0.073 0.000 2.554 23 L HA -0.045 4.295 4.340 -0.000 0.000 0.226 23 L C 2.372 179.287 176.870 0.075 0.000 1.137 23 L CA 0.631 55.521 54.840 0.084 0.000 0.863 23 L CB -0.236 41.879 42.059 0.095 0.000 0.985 23 L HN 0.438 nan 8.230 nan 0.000 0.451 24 T N -2.762 111.830 114.554 0.064 0.000 2.985 24 T HA 0.021 4.370 4.350 -0.000 0.000 0.266 24 T C 1.133 175.861 174.700 0.047 0.000 1.076 24 T CA 0.582 62.715 62.100 0.056 0.000 1.135 24 T CB -0.300 68.598 68.868 0.050 0.000 0.890 24 T HN 0.308 nan 8.240 nan 0.000 0.480 25 R N 1.430 121.957 120.500 0.045 0.000 2.664 25 R HA 0.738 5.077 4.340 -0.000 0.000 0.286 25 R C -3.213 173.108 176.300 0.035 0.000 0.967 25 R CA -2.424 53.696 56.100 0.034 0.000 0.933 25 R CB -0.671 nan 30.300 nan 0.000 1.146 25 R HN 0.267 nan 8.270 nan 0.000 0.468 26 P HA 0.068 nan 4.420 nan 0.000 0.264 26 P C -0.563 176.750 177.300 0.021 0.000 1.183 26 P CA 0.010 63.116 63.100 0.009 0.000 0.763 26 P CB 0.381 32.072 31.700 -0.015 0.000 0.807 27 L N 2.019 123.264 121.223 0.037 0.000 2.375 27 L HA 0.240 4.579 4.340 -0.000 0.000 0.271 27 L C 1.376 178.270 176.870 0.040 0.000 1.107 27 L CA -0.449 54.430 54.840 0.065 0.000 0.806 27 L CB 0.770 42.911 42.059 0.137 0.000 1.146 27 L HN 0.477 nan 8.230 nan 0.000 0.447 28 S N 0.548 116.275 115.700 0.045 0.000 2.650 28 S HA 0.008 4.478 4.470 -0.000 0.000 0.251 28 S C 0.420 175.048 174.600 0.047 0.000 1.325 28 S CA -0.077 58.141 58.200 0.029 0.000 0.967 28 S CB 0.485 63.705 63.200 0.032 0.000 1.000 28 S HN 0.663 nan 8.310 nan 0.000 0.584 29 D N 0.259 120.679 120.400 0.033 0.000 2.183 29 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 29 D C 1.840 178.199 176.300 0.099 0.000 0.962 29 D CA 0.905 54.936 54.000 0.052 0.000 0.849 29 D CB -0.406 40.401 40.800 0.011 0.000 0.978 29 D HN 0.641 nan 8.370 nan 0.000 0.488 30 N N 0.552 119.295 118.700 0.071 0.000 2.223 30 N HA -0.184 4.555 4.740 -0.000 0.000 0.185 30 N C 1.500 177.063 175.510 0.087 0.000 1.016 30 N CA 1.312 54.406 53.050 0.073 0.000 0.863 30 N CB 0.086 38.602 38.487 0.049 0.000 0.983 30 N HN 0.194 nan 8.380 nan 0.000 0.429 31 Q N -1.248 118.608 119.800 0.092 0.000 2.062 31 Q HA -0.043 4.296 4.340 -0.000 0.000 0.196 31 Q C 1.652 177.715 176.000 0.105 0.000 0.967 31 Q CA 1.046 56.903 55.803 0.090 0.000 0.832 31 Q CB -0.247 28.541 28.738 0.083 0.000 0.899 31 Q HN 0.464 nan 8.270 nan 0.000 0.442 32 F N 2.058 122.001 119.950 -0.011 0.000 2.250 32 F HA -0.214 4.312 4.527 -0.000 0.000 0.301 32 F C 2.138 177.929 175.800 -0.015 0.000 1.077 32 F CA 1.570 59.537 58.000 -0.054 0.000 1.348 32 F CB 0.112 39.023 39.000 -0.148 0.000 1.040 32 F HN 0.082 nan 8.300 nan 0.000 0.509 33 E N 0.139 120.395 120.200 0.092 0.000 2.047 33 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 33 E C 2.197 178.905 176.600 0.180 0.000 0.987 33 E CA 1.431 57.901 56.400 0.117 0.000 0.799 33 E CB -0.320 29.501 29.700 0.203 0.000 0.752 33 E HN 0.725 nan 8.360 nan 0.000 0.449 34 Q N 0.227 120.109 119.800 0.136 0.000 2.378 34 Q HA -0.107 4.232 4.340 -0.000 0.000 0.205 34 Q C 2.172 178.208 176.000 0.060 0.000 0.954 34 Q CA 0.640 56.525 55.803 0.137 0.000 0.901 34 Q CB -0.126 28.665 28.738 0.088 0.000 0.981 34 Q HN 0.307 nan 8.270 nan 0.000 0.483 35 L N 0.242 121.453 121.223 -0.020 0.000 2.044 35 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 35 L C 2.327 179.156 176.870 -0.068 0.000 1.075 35 L CA 1.623 56.434 54.840 -0.048 0.000 0.747 35 L CB -0.873 41.143 42.059 -0.072 0.000 0.903 35 L HN 0.222 nan 8.230 nan 0.000 0.435 36 Y N -0.195 119.907 120.300 -0.329 0.000 2.128 36 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 36 Y C 2.695 178.447 175.900 -0.246 0.000 1.154 36 Y CA 2.308 60.217 58.100 -0.319 0.000 1.149 36 Y CB -0.515 37.585 38.460 -0.601 0.000 0.976 36 Y HN 0.373 nan 8.280 nan 0.000 0.505 37 H N -0.609 118.366 119.070 -0.159 0.000 2.457 37 H HA 0.027 4.583 4.556 -0.000 0.000 0.294 37 H C 2.273 177.489 175.328 -0.187 0.000 1.064 37 H CA 1.048 56.965 56.048 -0.217 0.000 1.330 37 H CB -0.429 29.298 29.762 -0.058 0.000 1.395 37 H HN 0.520 nan 8.280 nan 0.000 0.541 38 A N 0.566 123.383 122.820 -0.005 0.000 1.968 38 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 38 A C 2.744 180.319 177.584 -0.015 0.000 1.169 38 A CA 1.002 53.073 52.037 0.055 0.000 0.638 38 A CB -0.566 18.481 19.000 0.078 0.000 0.812 38 A HN 0.187 nan 8.150 nan 0.000 0.446 39 V N 0.135 119.969 119.914 -0.132 0.000 2.358 39 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 39 V C 2.540 178.513 176.094 -0.202 0.000 1.047 39 V CA 1.809 64.001 62.300 -0.180 0.000 1.035 39 V CB -0.722 30.967 31.823 -0.223 0.000 0.658 39 V HN 0.560 nan 8.190 nan 0.000 0.452 40 L N -0.452 120.586 121.223 -0.309 0.000 2.046 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 40 L C 2.744 179.463 176.870 -0.251 0.000 1.077 40 L CA 1.804 56.461 54.840 -0.305 0.000 0.747 40 L CB -0.582 41.223 42.059 -0.423 0.000 0.896 40 L HN 0.248 nan 8.230 nan 0.000 0.432 41 R N -0.337 120.011 120.500 -0.254 0.000 2.066 41 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 41 R C 1.836 177.888 176.300 -0.413 0.000 1.131 41 R CA 1.608 57.501 56.100 -0.346 0.000 0.955 41 R CB -0.105 29.933 30.300 -0.436 0.000 0.851 41 R HN 0.436 nan 8.270 nan 0.000 0.432 42 H N -0.291 118.727 119.070 -0.088 0.000 2.551 42 H HA 0.184 4.739 4.556 -0.000 0.000 0.271 42 H C 0.538 175.813 175.328 -0.088 0.000 0.984 42 H CA 0.383 56.386 56.048 -0.075 0.000 1.164 42 H CB 0.674 30.380 29.762 -0.093 0.000 1.437 42 H HN 0.302 nan 8.280 nan 0.000 0.550 43 Q N -1.288 118.495 119.800 -0.029 0.000 2.374 43 Q HA -0.221 4.119 4.340 -0.000 0.000 0.154 43 Q C -0.123 175.827 176.000 -0.084 0.000 1.717 43 Q CA 1.577 57.373 55.803 -0.011 0.000 1.142 43 Q CB -1.151 27.621 28.738 0.056 0.000 1.099 43 Q HN 0.321 nan 8.270 nan 0.000 0.912 44 V N 0.321 120.100 119.914 -0.224 0.000 2.817 44 V HA 0.647 4.766 4.120 -0.000 0.000 0.303 44 V C -1.283 174.367 176.094 -0.739 0.000 1.151 44 V CA -0.153 61.803 62.300 -0.574 0.000 0.929 44 V CB 2.113 33.313 31.823 -1.039 0.000 1.030 44 V HN 0.273 nan 8.190 nan 0.000 0.427 45 V N 3.780 123.184 119.914 -0.850 0.000 2.864 45 V HA 0.813 4.932 4.120 -0.000 0.000 0.314 45 V C -1.193 174.221 176.094 -1.134 0.000 1.073 45 V CA -0.756 61.076 62.300 -0.780 0.000 0.956 45 V CB 1.945 33.542 31.823 -0.376 0.000 1.023 45 V HN 0.670 nan 8.190 nan 0.000 0.435 46 F N 3.301 122.930 119.950 -0.535 0.000 2.507 46 F HA 0.857 5.384 4.527 -0.000 0.000 0.325 46 F C -0.599 174.990 175.800 -0.351 0.000 1.116 46 F CA -0.833 56.742 58.000 -0.710 0.000 0.930 46 F CB 1.991 40.011 39.000 -1.635 0.000 1.146 46 F HN 0.327 nan 8.300 nan 0.000 0.447 47 L N 4.174 125.380 121.223 -0.028 0.000 2.376 47 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 47 L C -0.277 176.687 176.870 0.156 0.000 0.987 47 L CA -0.741 54.136 54.840 0.062 0.000 0.828 47 L CB 1.756 43.840 42.059 0.042 0.000 1.249 47 L HN 0.537 nan 8.230 nan 0.000 0.409 48 R N 1.600 122.215 120.500 0.191 0.000 2.596 48 R HA 0.533 4.873 4.340 -0.000 0.000 0.267 48 R C -0.822 175.570 176.300 0.153 0.000 1.026 48 R CA -0.904 55.330 56.100 0.223 0.000 1.087 48 R CB 0.713 31.160 30.300 0.244 0.000 1.132 48 R HN 0.630 nan 8.270 nan 0.000 0.531 49 D N 1.053 121.539 120.400 0.144 0.000 2.716 49 D HA -0.118 4.522 4.640 -0.000 0.000 0.239 49 D C -0.728 175.630 176.300 0.096 0.000 1.125 49 D CA 0.941 55.005 54.000 0.105 0.000 0.681 49 D CB -0.492 40.359 40.800 0.085 0.000 1.070 49 D HN 0.452 nan 8.370 nan 0.000 0.432 50 Q N -0.460 119.405 119.800 0.108 0.000 2.788 50 Q HA 0.481 4.821 4.340 -0.000 0.000 0.261 50 Q C 0.025 176.077 176.000 0.088 0.000 1.029 50 Q CA -0.367 55.493 55.803 0.096 0.000 0.848 50 Q CB 1.323 30.125 28.738 0.106 0.000 1.185 50 Q HN 0.351 nan 8.270 nan 0.000 0.482 51 A N 2.899 125.762 122.820 0.072 0.000 2.981 51 A HA 0.301 4.621 4.320 -0.000 0.000 0.280 51 A C 0.472 178.092 177.584 0.060 0.000 1.797 51 A CA -0.206 51.867 52.037 0.060 0.000 1.456 51 A CB -1.155 17.875 19.000 0.050 0.000 1.057 51 A HN 0.550 nan 8.150 nan 0.000 0.602 52 I N -0.598 120.014 120.570 0.069 0.000 2.783 52 I HA 0.762 4.932 4.170 -0.000 0.000 0.312 52 I C 0.560 176.726 176.117 0.082 0.000 0.988 52 I CA -0.542 60.803 61.300 0.075 0.000 1.182 52 I CB 1.106 39.157 38.000 0.086 0.000 1.368 52 I HN 0.304 nan 8.210 nan 0.000 0.511 53 T N -0.196 114.410 114.554 0.086 0.000 2.944 53 T HA 0.575 4.924 4.350 -0.000 0.000 0.284 53 T C -2.071 172.703 174.700 0.123 0.000 1.010 53 T CA -1.872 60.290 62.100 0.103 0.000 1.025 53 T CB 1.436 70.351 68.868 0.078 0.000 1.079 53 T HN 0.475 nan 8.240 nan 0.000 0.516 54 P HA -0.126 nan 4.420 nan 0.000 0.217 54 P C 1.451 178.792 177.300 0.068 0.000 1.148 54 P CA 1.108 64.275 63.100 0.111 0.000 0.828 54 P CB 0.035 31.768 31.700 0.055 0.000 0.783 55 Q N 0.079 119.915 119.800 0.059 0.000 1.975 55 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 55 Q C 2.381 178.408 176.000 0.045 0.000 0.990 55 Q CA 1.978 57.805 55.803 0.041 0.000 0.845 55 Q CB -1.303 27.457 28.738 0.036 0.000 0.913 55 Q HN 0.474 nan 8.270 nan 0.000 0.420 56 Q N 0.137 119.970 119.800 0.054 0.000 2.170 56 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 56 Q C 2.063 178.107 176.000 0.073 0.000 0.976 56 Q CA 1.564 57.401 55.803 0.057 0.000 0.858 56 Q CB -0.340 28.433 28.738 0.058 0.000 0.907 56 Q HN 0.517 nan 8.270 nan 0.000 0.433 57 Q N 1.450 121.301 119.800 0.085 0.000 2.046 57 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 57 Q C 2.338 178.390 176.000 0.087 0.000 0.975 57 Q CA 1.448 57.309 55.803 0.097 0.000 0.836 57 Q CB -0.008 28.797 28.738 0.111 0.000 0.896 57 Q HN 0.406 nan 8.270 nan 0.000 0.428 58 R N -0.276 120.264 120.500 0.066 0.000 2.105 58 R HA -0.159 4.180 4.340 -0.000 0.000 0.239 58 R C 2.090 178.424 176.300 0.057 0.000 1.135 58 R CA 1.313 57.444 56.100 0.052 0.000 0.967 58 R CB -0.347 29.969 30.300 0.027 0.000 0.861 58 R HN 0.340 nan 8.270 nan 0.000 0.442 59 A N 1.164 124.014 122.820 0.049 0.000 1.877 59 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 59 A C 2.039 179.655 177.584 0.054 0.000 1.186 59 A CA 1.355 53.411 52.037 0.032 0.000 0.620 59 A CB -0.705 18.307 19.000 0.020 0.000 0.822 59 A HN 0.390 nan 8.150 nan 0.000 0.443 60 L N -0.165 121.121 121.223 0.106 0.000 2.012 60 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 60 L C 2.674 179.751 176.870 0.345 0.000 1.073 60 L CA 2.344 57.301 54.840 0.195 0.000 0.748 60 L CB -0.871 41.324 42.059 0.226 0.000 0.891 60 L HN 0.356 nan 8.230 nan 0.000 0.431 61 A N -1.406 121.588 122.820 0.289 0.000 1.902 61 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 61 A C 2.135 179.909 177.584 0.316 0.000 1.181 61 A CA 1.458 53.700 52.037 0.342 0.000 0.623 61 A CB -0.592 18.485 19.000 0.129 0.000 0.818 61 A HN 0.601 nan 8.150 nan 0.000 0.443 62 Q N -0.197 119.693 119.800 0.150 0.000 2.197 62 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 62 Q C 2.061 178.072 176.000 0.018 0.000 0.984 62 Q CA 1.560 57.403 55.803 0.066 0.000 0.869 62 Q CB -0.344 28.400 28.738 0.010 0.000 0.906 62 Q HN 0.697 nan 8.270 nan 0.000 0.426 63 R N -0.879 119.594 120.500 -0.046 0.000 2.189 63 R HA -0.042 4.298 4.340 -0.000 0.000 0.218 63 R C 1.815 177.987 176.300 -0.214 0.000 1.074 63 R CA 0.654 56.547 56.100 -0.346 0.000 0.991 63 R CB -0.087 29.707 30.300 -0.844 0.000 0.883 63 R HN 0.223 nan 8.270 nan 0.000 0.457 64 F N -0.266 119.777 119.950 0.155 0.000 2.569 64 F HA 0.212 4.738 4.527 -0.000 0.000 0.295 64 F C 1.482 177.319 175.800 0.062 0.000 1.115 64 F CA 0.661 58.775 58.000 0.190 0.000 1.450 64 F CB 0.493 39.593 39.000 0.167 0.000 1.107 64 F HN 0.103 nan 8.300 nan 0.000 0.563 65 G N -0.553 108.361 108.800 0.190 0.000 2.352 65 G HA2 0.129 4.088 3.960 -0.000 0.000 0.283 65 G HA3 0.129 4.088 3.960 -0.000 0.000 0.283 65 G C -1.552 173.392 174.900 0.074 0.000 1.308 65 G CA -1.197 43.961 45.100 0.096 0.000 0.892 65 G HN -0.155 nan 8.290 nan 0.000 0.504 66 E N -0.135 120.094 120.200 0.048 0.000 2.398 66 E HA 0.506 4.856 4.350 -0.000 0.000 0.263 66 E C 0.325 176.958 176.600 0.055 0.000 1.046 66 E CA 0.065 56.488 56.400 0.038 0.000 0.908 66 E CB 0.650 30.366 29.700 0.026 0.000 0.963 66 E HN 0.496 nan 8.360 nan 0.000 0.431 67 L N 2.447 123.700 121.223 0.049 0.000 2.322 67 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 67 L C 0.498 177.419 176.870 0.085 0.000 1.036 67 L CA -0.764 54.116 54.840 0.067 0.000 0.807 67 L CB 1.025 43.114 42.059 0.049 0.000 1.226 67 L HN 0.498 nan 8.230 nan 0.000 0.433 68 H N 3.827 122.906 119.070 0.016 0.000 2.525 68 H HA 0.426 4.982 4.556 -0.000 0.000 0.339 68 H C -0.989 174.368 175.328 0.048 0.000 1.109 68 H CA -0.493 55.564 56.048 0.015 0.000 1.352 68 H CB 1.492 31.258 29.762 0.007 0.000 1.461 68 H HN 0.458 nan 8.280 nan 0.000 0.533 69 I N 5.425 125.683 120.570 -0.519 0.000 2.330 69 I HA 0.048 4.218 4.170 -0.000 0.000 0.289 69 I C 0.609 176.477 176.117 -0.414 0.000 1.001 69 I CA -0.602 60.527 61.300 -0.286 0.000 1.193 69 I CB 0.878 38.767 38.000 -0.185 0.000 1.345 69 I HN 0.508 nan 8.210 nan 0.000 0.461 70 H N 8.438 127.476 119.070 -0.054 0.000 2.928 70 H HA 0.085 4.641 4.556 -0.000 0.000 0.338 70 H C -1.723 173.616 175.328 0.019 0.000 1.047 70 H CA -0.834 55.294 56.048 0.134 0.000 1.435 70 H CB 1.604 31.586 29.762 0.366 0.000 1.428 70 H HN 0.382 nan 8.280 nan 0.000 0.590 71 P HA -0.104 nan 4.420 nan 0.000 0.229 71 P C 1.176 178.428 177.300 -0.081 0.000 1.160 71 P CA 1.055 64.028 63.100 -0.211 0.000 0.777 71 P CB 0.398 31.819 31.700 -0.465 0.000 0.814 72 V N -7.400 112.606 119.914 0.153 0.000 3.251 72 V HA 0.260 4.380 4.120 -0.000 0.000 0.239 72 V C 0.480 176.683 176.094 0.183 0.000 1.332 72 V CA -0.203 62.137 62.300 0.067 0.000 1.224 72 V CB -0.912 30.797 31.823 -0.190 0.000 1.004 72 V HN -0.230 nan 8.190 nan 0.000 0.464 73 Y N 3.050 123.504 120.300 0.258 0.000 2.480 73 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 73 Y C -1.980 173.994 175.900 0.124 0.000 1.220 73 Y CA -2.138 56.028 58.100 0.109 0.000 1.430 73 Y CB -0.533 37.873 38.460 -0.090 0.000 1.311 73 Y HN 0.210 nan 8.280 nan 0.000 0.575 74 P HA 0.135 nan 4.420 nan 0.000 0.274 74 P C -1.165 176.195 177.300 0.101 0.000 1.231 74 P CA -0.064 63.099 63.100 0.104 0.000 0.790 74 P CB 0.482 32.225 31.700 0.071 0.000 0.951 75 H N -0.081 119.033 119.070 0.072 0.000 2.710 75 H HA 0.778 5.334 4.556 -0.000 0.000 0.361 75 H C -0.645 174.668 175.328 -0.025 0.000 1.175 75 H CA -1.481 54.579 56.048 0.021 0.000 1.206 75 H CB 0.392 30.171 29.762 0.030 0.000 1.750 75 H HN 0.411 nan 8.280 nan 0.000 0.553 76 A N 1.170 124.097 122.820 0.179 0.000 2.386 76 A HA 0.170 4.489 4.320 -0.000 0.000 0.248 76 A C -0.063 177.670 177.584 0.248 0.000 1.082 76 A CA -0.570 51.505 52.037 0.063 0.000 0.789 76 A CB -0.364 18.553 19.000 -0.139 0.000 1.025 76 A HN 0.857 nan 8.150 nan 0.000 0.490 77 E N 0.264 120.544 120.200 0.134 0.000 2.480 77 E HA 0.322 4.671 4.350 -0.000 0.000 0.258 77 E C 1.232 177.895 176.600 0.104 0.000 0.984 77 E CA 1.036 57.520 56.400 0.140 0.000 0.930 77 E CB 0.169 29.918 29.700 0.082 0.000 0.936 77 E HN 1.227 nan 8.360 nan 0.000 0.466 78 G N 2.239 111.099 108.800 0.100 0.000 2.212 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.266 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.266 78 G C 0.321 175.198 174.900 -0.037 0.000 0.978 78 G CA 0.305 45.419 45.100 0.025 0.000 0.632 78 G HN 0.448 nan 8.290 nan 0.000 0.537 79 V N 1.202 121.081 119.914 -0.058 0.000 2.315 79 V HA 0.313 4.433 4.120 -0.000 0.000 0.265 79 V C 0.790 176.744 176.094 -0.234 0.000 1.019 79 V CA -0.028 62.210 62.300 -0.103 0.000 0.824 79 V CB 1.079 32.879 31.823 -0.038 0.000 1.072 79 V HN 0.171 nan 8.190 nan 0.000 0.448 80 D N 1.705 121.833 120.400 -0.454 0.000 2.228 80 D HA -0.172 4.467 4.640 -0.000 0.000 0.203 80 D C 1.711 177.874 176.300 -0.228 0.000 0.988 80 D CA 1.364 54.951 54.000 -0.688 0.000 0.864 80 D CB 0.290 40.794 40.800 -0.494 0.000 0.928 80 D HN 0.612 nan 8.370 nan 0.000 0.469 81 E N -0.377 119.754 120.200 -0.115 0.000 2.371 81 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 81 E C 0.221 176.840 176.600 0.032 0.000 1.012 81 E CA 0.274 56.661 56.400 -0.021 0.000 0.860 81 E CB 0.341 30.034 29.700 -0.012 0.000 0.811 81 E HN 0.231 nan 8.360 nan 0.000 0.502 82 I N 3.178 123.755 120.570 0.012 0.000 2.291 82 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 82 I C 0.447 176.583 176.117 0.032 0.000 1.064 82 I CA -0.735 60.573 61.300 0.014 0.000 1.269 82 I CB -0.437 37.535 38.000 -0.047 0.000 1.418 82 I HN 0.054 nan 8.210 nan 0.000 0.485 83 I N 4.836 125.454 120.570 0.080 0.000 2.638 83 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 83 I C -0.212 175.906 176.117 0.001 0.000 1.088 83 I CA -0.494 60.862 61.300 0.094 0.000 1.397 83 I CB 1.162 39.247 38.000 0.141 0.000 1.414 83 I HN 0.059 nan 8.210 nan 0.000 0.566 84 V N 6.832 126.748 119.914 0.002 0.000 2.370 84 V HA 0.315 4.435 4.120 -0.000 0.000 0.283 84 V C 0.244 176.342 176.094 0.007 0.000 1.023 84 V CA -0.492 61.823 62.300 0.024 0.000 0.857 84 V CB 1.242 33.081 31.823 0.026 0.000 0.985 84 V HN 0.557 nan 8.190 nan 0.000 0.443 85 L N 4.452 125.675 121.223 0.000 0.000 2.417 85 L HA 0.439 4.778 4.340 -0.000 0.000 0.258 85 L C -0.141 176.715 176.870 -0.023 0.000 1.088 85 L CA -0.161 54.628 54.840 -0.086 0.000 0.975 85 L CB 0.639 42.609 42.059 -0.148 0.000 1.341 85 L HN 0.565 nan 8.230 nan 0.000 0.431 86 D N 2.872 123.277 120.400 0.008 0.000 2.456 86 D HA 0.169 4.809 4.640 -0.000 0.000 0.219 86 D C -0.045 176.217 176.300 -0.062 0.000 1.126 86 D CA -0.084 53.943 54.000 0.044 0.000 0.890 86 D CB 1.054 41.927 40.800 0.121 0.000 1.025 86 D HN 0.401 nan 8.370 nan 0.000 0.511 87 T N 1.245 115.771 114.554 -0.048 0.000 2.902 87 T HA 0.786 5.136 4.350 -0.000 0.000 0.283 87 T C -0.117 174.549 174.700 -0.056 0.000 1.009 87 T CA -0.552 61.457 62.100 -0.151 0.000 1.051 87 T CB 1.826 70.725 68.868 0.050 0.000 0.999 87 T HN 0.640 nan 8.240 nan 0.000 0.474 88 H N -0.539 118.575 119.070 0.074 0.000 2.848 88 H HA 0.380 4.935 4.556 -0.000 0.000 0.264 88 H C 0.560 175.886 175.328 -0.004 0.000 1.474 88 H CA -0.908 55.172 56.048 0.054 0.000 1.149 88 H CB -0.338 29.452 29.762 0.048 0.000 1.843 88 H HN 0.409 nan 8.280 nan 0.000 0.583 89 N N -0.565 118.279 118.700 0.241 0.000 2.094 89 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 89 N C 0.104 175.701 175.510 0.144 0.000 1.023 89 N CA 1.514 54.637 53.050 0.122 0.000 0.857 89 N CB -0.076 38.457 38.487 0.077 0.000 1.013 89 N HN 0.458 nan 8.380 nan 0.000 0.426 90 D N -0.146 120.476 120.400 0.371 0.000 2.340 90 D HA 0.008 4.647 4.640 -0.000 0.000 0.220 90 D C -0.164 176.198 176.300 0.103 0.000 1.039 90 D CA 0.620 54.759 54.000 0.232 0.000 0.866 90 D CB -0.027 40.913 40.800 0.233 0.000 0.913 90 D HN 0.176 nan 8.370 nan 0.000 0.523 91 N N 0.442 119.056 118.700 -0.144 0.000 2.785 91 N HA 0.149 4.888 4.740 -0.000 0.000 0.224 91 N C -3.005 172.331 175.510 -0.289 0.000 1.448 91 N CA -1.163 51.712 53.050 -0.290 0.000 0.748 91 N CB 1.040 39.261 38.487 -0.444 0.000 1.385 91 N HN -0.274 nan 8.380 nan 0.000 0.538 92 P HA 0.178 nan 4.420 nan 0.000 0.266 92 P C -2.473 174.725 177.300 -0.169 0.000 1.195 92 P CA -0.550 62.444 63.100 -0.177 0.000 0.768 92 P CB 0.120 31.729 31.700 -0.152 0.000 0.838 93 P HA -0.002 nan 4.420 nan 0.000 0.266 93 P C -0.016 177.185 177.300 -0.165 0.000 1.195 93 P CA 0.631 63.653 63.100 -0.130 0.000 0.768 93 P CB 0.248 31.869 31.700 -0.132 0.000 0.838 94 D N 0.428 120.736 120.400 -0.152 0.000 2.599 94 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 94 D C -0.038 176.078 176.300 -0.307 0.000 1.313 94 D CA 0.020 53.889 54.000 -0.219 0.000 0.815 94 D CB -0.596 40.095 40.800 -0.182 0.000 1.077 94 D HN 0.112 nan 8.370 nan 0.000 0.492 95 N N 1.353 119.881 118.700 -0.287 0.000 2.234 95 N HA -0.002 4.738 4.740 -0.000 0.000 0.227 95 N C -0.401 174.807 175.510 -0.503 0.000 1.151 95 N CA 0.019 52.862 53.050 -0.345 0.000 0.865 95 N CB 0.764 39.170 38.487 -0.135 0.000 1.066 95 N HN 0.283 nan 8.380 nan 0.000 0.515 96 D N 0.823 120.853 120.400 -0.616 0.000 2.845 96 D HA 0.055 4.695 4.640 -0.000 0.000 0.235 96 D C -0.386 175.171 176.300 -1.239 0.000 1.158 96 D CA -0.277 53.070 54.000 -1.089 0.000 0.990 96 D CB -0.903 39.535 40.800 -0.604 0.000 1.094 96 D HN 0.254 nan 8.370 nan 0.000 0.486 97 N N -1.559 116.436 118.700 -1.175 0.000 2.636 97 N HA 0.295 5.035 4.740 -0.000 0.000 0.261 97 N C -1.699 173.587 175.510 -0.372 0.000 1.195 97 N CA -0.986 51.708 53.050 -0.595 0.000 0.902 97 N CB 0.199 38.452 38.487 -0.391 0.000 1.627 97 N HN 0.031 nan 8.380 nan 0.000 0.491 98 W N 2.027 123.356 121.300 0.048 0.000 2.446 98 W HA 0.285 4.945 4.660 -0.000 0.000 0.316 98 W C 0.379 176.840 176.519 -0.097 0.000 1.376 98 W CA 0.534 57.871 57.345 -0.014 0.000 1.300 98 W CB 0.259 29.712 29.460 -0.011 0.000 1.351 98 W HN 0.511 nan 8.180 nan 0.000 0.530 99 H N 0.320 119.336 119.070 -0.091 0.000 3.008 99 H HA 0.583 5.139 4.556 -0.000 0.000 0.354 99 H C -1.266 174.065 175.328 0.005 0.000 1.252 99 H CA -1.170 54.816 56.048 -0.103 0.000 1.117 99 H CB 1.282 30.883 29.762 -0.267 0.000 1.857 99 H HN 0.025 nan 8.280 nan 0.000 0.547 100 T N 2.037 116.744 114.554 0.255 0.000 2.797 100 T HA 0.153 4.503 4.350 -0.000 0.000 0.279 100 T C -0.463 174.559 174.700 0.538 0.000 0.991 100 T CA -0.745 61.543 62.100 0.314 0.000 0.979 100 T CB 0.974 69.956 68.868 0.188 0.000 0.943 100 T HN 0.429 nan 8.240 nan 0.000 0.444 101 D N 2.294 123.063 120.400 0.616 0.000 2.493 101 D HA 0.045 4.685 4.640 -0.000 0.000 0.240 101 D C 0.708 177.170 176.300 0.270 0.000 1.142 101 D CA 0.302 54.677 54.000 0.624 0.000 0.872 101 D CB 0.563 41.744 40.800 0.636 0.000 1.173 101 D HN 0.457 nan 8.370 nan 0.000 0.467 102 V N 2.752 122.745 119.914 0.133 0.000 5.746 102 V HA -0.267 3.852 4.120 -0.000 0.000 0.220 102 V C 1.734 177.378 176.094 -0.750 0.000 0.688 102 V CA 1.627 63.480 62.300 -0.744 0.000 0.550 102 V CB -2.192 29.159 31.823 -0.788 0.000 0.219 102 V HN 0.824 nan 8.190 nan 0.000 0.512 103 T N -2.278 111.968 114.554 -0.514 0.000 3.107 103 T HA 0.138 4.487 4.350 -0.000 0.000 0.249 103 T C 0.864 175.468 174.700 -0.160 0.000 1.096 103 T CA 0.756 62.689 62.100 -0.278 0.000 1.012 103 T CB -0.298 68.493 68.868 -0.129 0.000 0.977 103 T HN 0.888 nan 8.240 nan 0.000 0.527 104 F N 1.846 121.652 119.950 -0.240 0.000 2.811 104 F HA 0.465 4.991 4.527 -0.000 0.000 0.301 104 F C 0.423 176.205 175.800 -0.029 0.000 1.151 104 F CA -2.036 55.914 58.000 -0.083 0.000 1.412 104 F CB -0.854 38.063 39.000 -0.138 0.000 1.113 104 F HN 0.280 nan 8.300 nan 0.000 0.579 105 I N -2.089 118.379 120.570 -0.170 0.000 2.982 105 I HA 0.447 4.617 4.170 -0.000 0.000 0.312 105 I C 1.344 177.496 176.117 0.059 0.000 1.041 105 I CA -0.884 60.377 61.300 -0.064 0.000 1.053 105 I CB 1.697 39.575 38.000 -0.204 0.000 1.248 105 I HN 0.000 nan 8.210 nan 0.000 0.471 106 E N 1.192 121.419 120.200 0.046 0.000 2.204 106 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 106 E C 0.331 177.013 176.600 0.137 0.000 0.989 106 E CA 1.418 57.873 56.400 0.091 0.000 0.824 106 E CB 0.203 29.923 29.700 0.033 0.000 0.756 106 E HN 0.823 nan 8.360 nan 0.000 0.477 107 T N -0.271 114.305 114.554 0.037 0.000 3.327 107 T HA 0.421 4.771 4.350 -0.000 0.000 0.373 107 T C -2.700 171.953 174.700 -0.079 0.000 1.589 107 T CA -2.177 59.921 62.100 -0.003 0.000 1.497 107 T CB 1.211 70.077 68.868 -0.003 0.000 1.032 107 T HN -0.147 nan 8.240 nan 0.000 0.640 108 P HA 0.160 nan 4.420 nan 0.000 0.267 108 P C -2.501 174.725 177.300 -0.123 0.000 1.201 108 P CA -0.810 62.190 63.100 -0.167 0.000 0.775 108 P CB -0.336 31.301 31.700 -0.105 0.000 0.854 109 P HA -0.052 nan 4.420 nan 0.000 0.265 109 P C 0.269 177.546 177.300 -0.039 0.000 1.193 109 P CA 0.633 63.685 63.100 -0.080 0.000 0.765 109 P CB 0.305 31.967 31.700 -0.063 0.000 0.823 110 A N 3.255 126.044 122.820 -0.052 0.000 2.016 110 A HA 0.349 4.668 4.320 -0.000 0.000 0.217 110 A C 1.096 178.632 177.584 -0.079 0.000 1.162 110 A CA 1.774 53.779 52.037 -0.053 0.000 0.662 110 A CB -0.655 18.331 19.000 -0.023 0.000 0.812 110 A HN 0.630 nan 8.150 nan 0.000 0.450 111 G N -3.229 105.474 108.800 -0.161 0.000 2.548 111 G HA2 0.675 4.635 3.960 -0.000 0.000 0.301 111 G HA3 0.675 4.635 3.960 -0.000 0.000 0.301 111 G C -1.323 173.259 174.900 -0.530 0.000 1.349 111 G CA 0.100 44.978 45.100 -0.369 0.000 0.792 111 G HN 1.227 nan 8.290 nan 0.000 0.481 112 A N -0.889 121.362 122.820 -0.948 0.000 2.612 112 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 112 A C -1.560 175.449 177.584 -0.958 0.000 1.075 112 A CA -0.537 50.947 52.037 -0.922 0.000 0.680 112 A CB 1.157 19.521 19.000 -1.061 0.000 1.279 112 A HN 0.911 nan 8.150 nan 0.000 0.411 113 I N 1.411 121.675 120.570 -0.509 0.000 2.418 113 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 113 I C -1.200 174.884 176.117 -0.054 0.000 1.008 113 I CA -0.708 60.432 61.300 -0.266 0.000 1.104 113 I CB 1.727 39.650 38.000 -0.129 0.000 1.264 113 I HN 0.535 nan 8.210 nan 0.000 0.438 114 L N 6.582 127.889 121.223 0.140 0.000 2.322 114 L HA 0.820 5.160 4.340 -0.000 0.000 0.281 114 L C -0.398 176.615 176.870 0.237 0.000 1.014 114 L CA -0.246 54.762 54.840 0.280 0.000 0.815 114 L CB 1.577 43.991 42.059 0.593 0.000 1.247 114 L HN 0.680 nan 8.230 nan 0.000 0.421 115 A N 4.300 127.204 122.820 0.139 0.000 2.318 115 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 115 A C -0.511 177.049 177.584 -0.040 0.000 1.159 115 A CA -0.247 51.849 52.037 0.099 0.000 0.799 115 A CB 1.119 20.175 19.000 0.093 0.000 1.194 115 A HN 0.984 nan 8.150 nan 0.000 0.479 116 A N 2.978 125.785 122.820 -0.021 0.000 2.343 116 A HA 0.516 4.835 4.320 -0.000 0.000 0.305 116 A C 0.776 178.300 177.584 -0.100 0.000 1.308 116 A CA -0.489 51.467 52.037 -0.137 0.000 0.949 116 A CB 0.114 19.123 19.000 0.015 0.000 1.148 116 A HN 0.723 nan 8.150 nan 0.000 0.545 117 K N 1.651 121.931 120.400 -0.201 0.000 2.056 117 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 117 K C 0.534 177.062 176.600 -0.120 0.000 1.035 117 K CA 0.988 57.152 56.287 -0.204 0.000 0.955 117 K CB -0.029 32.234 32.500 -0.395 0.000 0.769 117 K HN 0.789 nan 8.250 nan 0.000 0.447 118 E N 0.616 120.741 120.200 -0.125 0.000 2.224 118 E HA 0.400 4.749 4.350 -0.000 0.000 0.265 118 E C -1.301 175.234 176.600 -0.110 0.000 0.878 118 E CA -0.295 56.056 56.400 -0.083 0.000 0.759 118 E CB 1.072 30.739 29.700 -0.056 0.000 1.164 118 E HN -0.001 nan 8.360 nan 0.000 0.414 119 L N 4.456 125.627 121.223 -0.086 0.000 2.341 119 L HA 0.619 4.958 4.340 -0.000 0.000 0.267 119 L C -2.204 174.610 176.870 -0.094 0.000 1.009 119 L CA -2.260 52.508 54.840 -0.119 0.000 0.819 119 L CB 1.767 43.790 42.059 -0.060 0.000 1.323 119 L HN 0.503 nan 8.230 nan 0.000 0.425 120 P HA 0.131 nan 4.420 nan 0.000 0.274 120 P C 0.489 177.776 177.300 -0.023 0.000 1.256 120 P CA -0.518 62.542 63.100 -0.065 0.000 0.795 120 P CB 0.809 32.457 31.700 -0.087 0.000 1.038 121 S N -1.060 114.645 115.700 0.007 0.000 2.374 121 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 121 S C 0.910 175.515 174.600 0.009 0.000 1.037 121 S CA 1.745 59.950 58.200 0.009 0.000 1.024 121 S CB -0.739 62.471 63.200 0.016 0.000 0.861 121 S HN 0.670 nan 8.310 nan 0.000 0.456 122 T N -1.422 113.145 114.554 0.022 0.000 2.762 122 T HA 0.562 4.912 4.350 -0.000 0.000 0.301 122 T C -0.153 174.580 174.700 0.056 0.000 1.299 122 T CA 0.480 62.595 62.100 0.025 0.000 1.005 122 T CB 0.950 69.829 68.868 0.020 0.000 1.377 122 T HN 1.624 nan 8.240 nan 0.000 0.504 123 G N 0.199 109.038 108.800 0.065 0.000 2.760 123 G HA2 0.354 4.314 3.960 -0.000 0.000 0.246 123 G HA3 0.354 4.314 3.960 -0.000 0.000 0.246 123 G C 0.901 175.882 174.900 0.134 0.000 1.359 123 G CA 0.734 45.906 45.100 0.120 0.000 0.861 123 G HN 2.356 nan 8.290 nan 0.000 0.541 124 G N -1.184 107.755 108.800 0.232 0.000 2.148 124 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.254 124 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.254 124 G C 0.223 175.316 174.900 0.320 0.000 0.981 124 G CA 1.197 46.417 45.100 0.199 0.000 0.670 124 G HN 1.443 nan 8.290 nan 0.000 0.528 125 D N 0.673 121.235 120.400 0.271 0.000 2.443 125 D HA 0.430 5.070 4.640 -0.000 0.000 0.234 125 D C 0.741 177.230 176.300 0.315 0.000 1.172 125 D CA 1.076 55.228 54.000 0.252 0.000 0.878 125 D CB 0.618 41.471 40.800 0.089 0.000 1.204 125 D HN 0.147 nan 8.370 nan 0.000 0.453 126 T N 1.601 116.359 114.554 0.340 0.000 2.841 126 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 126 T C -0.331 174.419 174.700 0.084 0.000 1.000 126 T CA -0.661 61.565 62.100 0.210 0.000 0.977 126 T CB 0.948 70.056 68.868 0.401 0.000 0.979 126 T HN 0.022 nan 8.240 nan 0.000 0.446 127 L N 2.216 123.378 121.223 -0.101 0.000 2.342 127 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 127 L C -0.693 176.189 176.870 0.019 0.000 1.008 127 L CA -0.639 54.271 54.840 0.117 0.000 0.818 127 L CB 1.398 43.559 42.059 0.170 0.000 1.296 127 L HN 0.563 nan 8.230 nan 0.000 0.427 128 W N 0.777 122.254 121.300 0.295 0.000 2.736 128 W HA 0.577 5.237 4.660 -0.000 0.000 0.335 128 W C -0.396 176.302 176.519 0.299 0.000 1.059 128 W CA -0.544 56.961 57.345 0.267 0.000 1.226 128 W CB 2.482 32.007 29.460 0.109 0.000 1.416 128 W HN 0.331 nan 8.180 nan 0.000 0.505 129 T N 1.114 115.939 114.554 0.452 0.000 2.861 129 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 129 T C -0.691 174.136 174.700 0.212 0.000 1.003 129 T CA -0.228 62.013 62.100 0.236 0.000 0.977 129 T CB 1.452 70.272 68.868 -0.081 0.000 0.996 129 T HN 0.318 nan 8.240 nan 0.000 0.448 130 S N 2.932 118.733 115.700 0.170 0.000 2.439 130 S HA 0.426 4.896 4.470 -0.000 0.000 0.282 130 S C 1.583 176.171 174.600 -0.020 0.000 1.170 130 S CA -0.080 58.182 58.200 0.103 0.000 1.054 130 S CB 0.190 63.451 63.200 0.103 0.000 0.956 130 S HN 0.947 nan 8.310 nan 0.000 0.490 131 G N 4.759 113.591 108.800 0.053 0.000 2.471 131 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.219 131 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.219 131 G C 1.153 176.064 174.900 0.018 0.000 1.125 131 G CA 0.453 45.582 45.100 0.047 0.000 0.775 131 G HN 0.761 nan 8.290 nan 0.000 0.548 132 I N 1.067 121.640 120.570 0.005 0.000 2.193 132 I HA -0.094 4.076 4.170 -0.000 0.000 0.240 132 I C 3.249 179.318 176.117 -0.080 0.000 1.084 132 I CA 0.958 62.256 61.300 -0.004 0.000 1.365 132 I CB -0.189 37.809 38.000 -0.003 0.000 1.064 132 I HN 0.216 nan 8.210 nan 0.000 0.410 133 A N 0.726 123.423 122.820 -0.206 0.000 1.933 133 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 133 A C 2.501 179.607 177.584 -0.798 0.000 1.175 133 A CA 1.867 53.643 52.037 -0.435 0.000 0.628 133 A CB -0.813 17.974 19.000 -0.354 0.000 0.814 133 A HN 0.446 nan 8.150 nan 0.000 0.444 134 A N -1.491 120.751 122.820 -0.962 0.000 1.902 134 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 134 A C 2.146 179.622 177.584 -0.180 0.000 1.181 134 A CA 1.627 53.038 52.037 -1.043 0.000 0.623 134 A CB -0.794 17.840 19.000 -0.610 0.000 0.818 134 A HN 0.757 nan 8.150 nan 0.000 0.443 135 Y N 0.714 120.917 120.300 -0.161 0.000 2.200 135 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 135 Y C 2.251 178.136 175.900 -0.024 0.000 1.137 135 Y CA 2.025 60.111 58.100 -0.022 0.000 1.163 135 Y CB -0.030 38.431 38.460 0.001 0.000 0.988 135 Y HN 0.301 nan 8.280 nan 0.000 0.518 136 E N 0.356 120.570 120.200 0.023 0.000 2.204 136 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 136 E C 2.166 178.716 176.600 -0.083 0.000 0.990 136 E CA 1.036 57.413 56.400 -0.037 0.000 0.821 136 E CB -0.481 29.191 29.700 -0.047 0.000 0.750 136 E HN 0.582 nan 8.360 nan 0.000 0.477 137 A N 0.635 123.422 122.820 -0.055 0.000 2.206 137 A HA 0.060 4.380 4.320 -0.000 0.000 0.211 137 A C 1.190 178.819 177.584 0.075 0.000 1.158 137 A CA 0.046 52.145 52.037 0.103 0.000 0.761 137 A CB -0.195 19.030 19.000 0.374 0.000 0.801 137 A HN 0.075 nan 8.150 nan 0.000 0.473 138 L N 1.454 122.636 121.223 -0.068 0.000 2.371 138 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 138 L C 0.998 177.790 176.870 -0.130 0.000 1.124 138 L CA -0.541 54.214 54.840 -0.141 0.000 0.816 138 L CB 1.247 43.188 42.059 -0.197 0.000 1.129 138 L HN 0.376 nan 8.230 nan 0.000 0.448 139 S N 1.480 117.119 115.700 -0.102 0.000 2.589 139 S HA 0.116 4.586 4.470 -0.000 0.000 0.265 139 S C 1.200 175.784 174.600 -0.026 0.000 1.342 139 S CA -0.920 57.248 58.200 -0.053 0.000 1.005 139 S CB 1.349 64.522 63.200 -0.046 0.000 0.909 139 S HN 0.348 nan 8.310 nan 0.000 0.555 140 V N 2.346 122.251 119.914 -0.016 0.000 2.287 140 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 140 V C -0.610 175.493 176.094 0.014 0.000 1.053 140 V CA 1.983 64.279 62.300 -0.006 0.000 1.027 140 V CB -1.993 29.835 31.823 0.008 0.000 0.646 140 V HN 0.741 nan 8.190 nan 0.000 0.447 141 P HA -0.156 nan 4.420 nan 0.000 0.216 141 P C 1.614 178.922 177.300 0.014 0.000 1.150 141 P CA 1.546 64.662 63.100 0.027 0.000 0.837 141 P CB -0.106 31.625 31.700 0.051 0.000 0.786 142 F N -0.492 119.383 119.950 -0.125 0.000 2.293 142 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 142 F C 2.295 178.021 175.800 -0.123 0.000 1.089 142 F CA 1.171 59.084 58.000 -0.145 0.000 1.377 142 F CB -0.312 38.568 39.000 -0.200 0.000 1.051 142 F HN -0.235 nan 8.300 nan 0.000 0.511 143 R N -0.261 120.243 120.500 0.007 0.000 2.075 143 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 143 R C 2.095 178.407 176.300 0.019 0.000 1.126 143 R CA 1.531 57.599 56.100 -0.054 0.000 0.963 143 R CB -0.557 29.645 30.300 -0.163 0.000 0.858 143 R HN 0.368 nan 8.270 nan 0.000 0.435 144 Q N 0.556 120.357 119.800 0.001 0.000 2.124 144 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 144 Q C 2.248 178.209 176.000 -0.064 0.000 0.977 144 Q CA 1.002 56.803 55.803 -0.005 0.000 0.850 144 Q CB -0.105 28.631 28.738 -0.003 0.000 0.901 144 Q HN 0.323 nan 8.270 nan 0.000 0.429 145 L N 0.664 121.808 121.223 -0.131 0.000 1.994 145 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 145 L C 2.004 178.773 176.870 -0.168 0.000 1.071 145 L CA 1.643 56.361 54.840 -0.204 0.000 0.745 145 L CB -0.361 41.452 42.059 -0.410 0.000 0.892 145 L HN 0.322 nan 8.230 nan 0.000 0.431 146 L N -0.168 120.971 121.223 -0.140 0.000 2.156 146 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 146 L C 1.226 178.029 176.870 -0.112 0.000 1.095 146 L CA -0.013 54.780 54.840 -0.079 0.000 0.770 146 L CB -0.396 41.673 42.059 0.017 0.000 0.914 146 L HN 0.144 nan 8.230 nan 0.000 0.439 147 S N 0.267 115.871 115.700 -0.160 0.000 2.525 147 S HA 0.313 4.782 4.470 -0.000 0.000 0.285 147 S C 1.117 175.458 174.600 -0.432 0.000 1.283 147 S CA 0.568 58.484 58.200 -0.474 0.000 1.072 147 S CB 0.836 63.795 63.200 -0.403 0.000 0.867 147 S HN 0.584 nan 8.310 nan 0.000 0.492 148 G N 2.409 110.896 108.800 -0.522 0.000 2.258 148 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.233 148 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.233 148 G C 0.071 174.938 174.900 -0.057 0.000 1.006 148 G CA -0.352 44.651 45.100 -0.161 0.000 0.620 148 G HN 0.573 nan 8.290 nan 0.000 0.511 149 L N 0.716 121.896 121.223 -0.071 0.000 2.452 149 L HA 0.597 4.937 4.340 -0.000 0.000 0.267 149 L C 1.060 177.956 176.870 0.042 0.000 1.188 149 L CA -0.311 54.522 54.840 -0.011 0.000 0.821 149 L CB 0.645 42.692 42.059 -0.021 0.000 1.102 149 L HN 0.206 nan 8.230 nan 0.000 0.470 150 R N 1.142 121.685 120.500 0.070 0.000 2.740 150 R HA 0.798 5.138 4.340 -0.000 0.000 0.282 150 R C -1.101 175.279 176.300 0.133 0.000 0.969 150 R CA -0.690 55.484 56.100 0.124 0.000 0.918 150 R CB 2.071 32.437 30.300 0.111 0.000 1.175 150 R HN 0.704 nan 8.270 nan 0.000 0.464 151 A N 1.243 124.186 122.820 0.206 0.000 2.401 151 A HA 0.377 4.697 4.320 -0.000 0.000 0.310 151 A C -1.055 176.682 177.584 0.256 0.000 1.075 151 A CA -0.697 51.451 52.037 0.185 0.000 0.746 151 A CB 1.574 20.669 19.000 0.159 0.000 1.277 151 A HN 0.784 nan 8.150 nan 0.000 0.425 152 E N 1.388 121.690 120.200 0.169 0.000 2.283 152 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 152 E C -0.995 175.717 176.600 0.187 0.000 1.027 152 E CA -0.327 56.190 56.400 0.195 0.000 0.843 152 E CB 0.475 30.254 29.700 0.131 0.000 1.062 152 E HN 0.740 nan 8.360 nan 0.000 0.401 153 H N 3.289 122.483 119.070 0.205 0.000 2.489 153 H HA 0.236 4.791 4.556 -0.000 0.000 0.343 153 H C -1.119 174.375 175.328 0.277 0.000 1.086 153 H CA -0.842 55.380 56.048 0.290 0.000 1.198 153 H CB 1.773 31.744 29.762 0.349 0.000 1.490 153 H HN 0.502 nan 8.280 nan 0.000 0.504 154 D N 2.961 123.607 120.400 0.409 0.000 2.696 154 D HA -0.009 4.631 4.640 -0.000 0.000 0.251 154 D C 0.557 177.110 176.300 0.422 0.000 1.188 154 D CA -0.616 53.588 54.000 0.341 0.000 0.876 154 D CB 1.090 42.031 40.800 0.236 0.000 1.334 154 D HN 0.360 nan 8.370 nan 0.000 0.540 155 F N 4.586 124.603 119.950 0.111 0.000 2.147 155 F HA -0.200 4.326 4.527 -0.000 0.000 0.301 155 F C 1.652 177.563 175.800 0.186 0.000 1.084 155 F CA 1.626 59.532 58.000 -0.156 0.000 1.268 155 F CB 0.236 38.764 39.000 -0.786 0.000 1.009 155 F HN 0.335 nan 8.300 nan 0.000 0.486 156 R N 0.394 120.937 120.500 0.070 0.000 2.189 156 R HA -0.107 4.233 4.340 -0.000 0.000 0.223 156 R C 2.243 178.550 176.300 0.012 0.000 1.092 156 R CA 1.132 57.262 56.100 0.050 0.000 0.989 156 R CB -0.427 30.010 30.300 0.229 0.000 0.876 156 R HN 0.311 nan 8.270 nan 0.000 0.457 157 K N 0.082 120.518 120.400 0.060 0.000 2.063 157 K HA -0.071 4.248 4.320 -0.000 0.000 0.208 157 K C 1.292 177.773 176.600 -0.198 0.000 1.048 157 K CA 1.648 57.924 56.287 -0.019 0.000 0.928 157 K CB 0.081 32.600 32.500 0.030 0.000 0.713 157 K HN 0.053 nan 8.250 nan 0.000 0.442 158 S N -0.721 114.789 115.700 -0.317 0.000 2.517 158 S HA 0.157 4.627 4.470 -0.000 0.000 0.214 158 S C -0.283 173.791 174.600 -0.877 0.000 0.991 158 S CA -0.144 57.659 58.200 -0.662 0.000 0.906 158 S CB 0.331 62.926 63.200 -1.009 0.000 0.789 158 S HN 0.150 nan 8.310 nan 0.000 0.513 159 F N 2.074 121.783 119.950 -0.401 0.000 2.449 159 F HA 0.402 4.929 4.527 -0.000 0.000 0.329 159 F C -2.905 172.804 175.800 -0.151 0.000 1.245 159 F CA -2.432 55.333 58.000 -0.391 0.000 1.193 159 F CB 0.791 39.155 39.000 -1.059 0.000 1.425 159 F HN -0.124 nan 8.300 nan 0.000 0.544 160 P HA 0.025 nan 4.420 nan 0.000 0.271 160 P C 0.964 177.998 177.300 -0.444 0.000 1.216 160 P CA 0.088 63.001 63.100 -0.312 0.000 0.771 160 P CB 0.998 32.206 31.700 -0.820 0.000 0.864 161 E N 3.078 122.932 120.200 -0.577 0.000 2.118 161 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 161 E C 1.265 177.457 176.600 -0.680 0.000 0.992 161 E CA 1.343 57.000 56.400 -1.238 0.000 0.804 161 E CB -0.461 28.492 29.700 -1.245 0.000 0.741 161 E HN 0.595 nan 8.360 nan 0.000 0.458 162 Y N 0.234 120.327 120.300 -0.346 0.000 2.403 162 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 162 Y C 1.461 177.217 175.900 -0.241 0.000 1.143 162 Y CA 0.909 58.849 58.100 -0.266 0.000 1.257 162 Y CB -0.302 38.050 38.460 -0.180 0.000 0.984 162 Y HN -0.121 nan 8.280 nan 0.000 0.550 163 K N -0.622 119.490 120.400 -0.480 0.000 2.459 163 K HA 0.030 4.349 4.320 -0.000 0.000 0.193 163 K C -0.645 175.603 176.600 -0.587 0.000 1.030 163 K CA 0.371 56.398 56.287 -0.433 0.000 1.026 163 K CB 0.007 32.189 32.500 -0.529 0.000 0.809 163 K HN 0.365 nan 8.250 nan 0.000 0.504 164 Y N 0.343 120.453 120.300 -0.316 0.000 2.525 164 Y HA 0.275 4.825 4.550 -0.000 0.000 0.365 164 Y C 0.280 176.011 175.900 -0.283 0.000 0.929 164 Y CA -0.542 57.438 58.100 -0.201 0.000 1.196 164 Y CB 0.549 38.957 38.460 -0.085 0.000 1.232 164 Y HN -0.141 nan 8.280 nan 0.000 0.613 165 R N -0.648 119.729 120.500 -0.205 0.000 2.572 165 R HA 0.195 4.535 4.340 -0.000 0.000 0.370 165 R C 1.233 177.481 176.300 -0.088 0.000 1.005 165 R CA -0.136 55.821 56.100 -0.239 0.000 1.146 165 R CB 0.630 30.731 30.300 -0.333 0.000 1.390 165 R HN 0.285 nan 8.270 nan 0.000 0.553 166 K N 1.182 121.547 120.400 -0.059 0.000 1.965 166 K HA -0.074 4.246 4.320 -0.000 0.000 0.214 166 K C 1.150 177.758 176.600 0.014 0.000 1.046 166 K CA 1.907 58.177 56.287 -0.028 0.000 0.944 166 K CB -0.083 32.399 32.500 -0.030 0.000 0.726 166 K HN 0.157 nan 8.250 nan 0.000 0.441 167 T N -1.706 112.876 114.554 0.048 0.000 2.945 167 T HA 0.196 4.546 4.350 -0.000 0.000 0.286 167 T C 0.736 175.507 174.700 0.119 0.000 1.025 167 T CA -0.838 61.306 62.100 0.072 0.000 1.039 167 T CB 2.093 71.004 68.868 0.071 0.000 1.068 167 T HN -0.008 nan 8.240 nan 0.000 0.497 168 E N 0.442 120.711 120.200 0.115 0.000 2.204 168 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 168 E C 1.838 178.525 176.600 0.146 0.000 0.989 168 E CA 1.414 57.901 56.400 0.145 0.000 0.824 168 E CB -0.177 29.580 29.700 0.095 0.000 0.756 168 E HN 0.856 nan 8.360 nan 0.000 0.477 169 E N 0.259 120.530 120.200 0.118 0.000 2.031 169 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 169 E C 2.002 178.697 176.600 0.158 0.000 0.994 169 E CA 1.322 57.788 56.400 0.110 0.000 0.800 169 E CB -0.170 29.581 29.700 0.086 0.000 0.752 169 E HN 0.409 nan 8.360 nan 0.000 0.447 170 E N -0.290 120.021 120.200 0.185 0.000 2.085 170 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 170 E C 2.050 178.872 176.600 0.370 0.000 0.994 170 E CA 1.432 57.989 56.400 0.262 0.000 0.801 170 E CB -0.263 29.573 29.700 0.227 0.000 0.743 170 E HN 0.473 nan 8.360 nan 0.000 0.453 171 H N -0.857 118.334 119.070 0.201 0.000 2.357 171 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 171 H C 2.285 177.767 175.328 0.258 0.000 1.082 171 H CA 1.308 57.490 56.048 0.223 0.000 1.342 171 H CB 0.274 30.113 29.762 0.129 0.000 1.389 171 H HN 0.139 nan 8.280 nan 0.000 0.511 172 Q N 1.383 121.309 119.800 0.209 0.000 2.084 172 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 172 Q C 2.415 178.476 176.000 0.101 0.000 0.978 172 Q CA 1.589 57.442 55.803 0.083 0.000 0.844 172 Q CB -0.330 28.436 28.738 0.047 0.000 0.898 172 Q HN 0.364 nan 8.270 nan 0.000 0.426 173 R N -1.266 119.317 120.500 0.140 0.000 2.105 173 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 173 R C 1.977 178.307 176.300 0.049 0.000 1.135 173 R CA 1.660 57.809 56.100 0.082 0.000 0.967 173 R CB -0.686 29.686 30.300 0.120 0.000 0.861 173 R HN 0.504 nan 8.270 nan 0.000 0.442 174 W N 1.334 122.628 121.300 -0.009 0.000 2.381 174 W HA -0.120 4.540 4.660 -0.000 0.000 0.301 174 W C 1.947 178.443 176.519 -0.037 0.000 1.205 174 W CA 1.458 58.773 57.345 -0.050 0.000 1.285 174 W CB -0.027 29.459 29.460 0.045 0.000 1.133 174 W HN -0.023 nan 8.180 nan 0.000 0.521 175 R N 0.172 120.742 120.500 0.117 0.000 2.091 175 R HA -0.176 4.163 4.340 -0.000 0.000 0.238 175 R C 2.049 178.173 176.300 -0.294 0.000 1.136 175 R CA 2.019 58.050 56.100 -0.115 0.000 0.959 175 R CB -0.672 29.637 30.300 0.015 0.000 0.856 175 R HN 0.343 nan 8.270 nan 0.000 0.437 176 E N 0.386 120.454 120.200 -0.220 0.000 2.106 176 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 176 E C 2.044 178.414 176.600 -0.383 0.000 0.984 176 E CA 0.963 57.219 56.400 -0.240 0.000 0.806 176 E CB -0.051 29.554 29.700 -0.158 0.000 0.750 176 E HN 0.360 nan 8.360 nan 0.000 0.458 177 A N 0.920 123.424 122.820 -0.525 0.000 1.902 177 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 177 A C 2.488 179.427 177.584 -1.074 0.000 1.181 177 A CA 1.134 52.668 52.037 -0.839 0.000 0.623 177 A CB -0.607 17.786 19.000 -1.013 0.000 0.818 177 A HN 0.107 nan 8.150 nan 0.000 0.443 178 V N -0.087 119.216 119.914 -1.018 0.000 2.307 178 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 178 V C 3.070 178.872 176.094 -0.487 0.000 1.045 178 V CA 1.870 63.690 62.300 -0.799 0.000 1.024 178 V CB -1.323 29.967 31.823 -0.889 0.000 0.651 178 V HN 0.611 nan 8.190 nan 0.000 0.449 179 A N -0.164 122.416 122.820 -0.401 0.000 1.917 179 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 179 A C 2.239 179.686 177.584 -0.229 0.000 1.182 179 A CA 2.128 54.014 52.037 -0.250 0.000 0.633 179 A CB -0.440 18.440 19.000 -0.200 0.000 0.819 179 A HN 0.565 nan 8.150 nan 0.000 0.448 180 K N -0.524 119.705 120.400 -0.286 0.000 2.418 180 K HA 0.052 4.372 4.320 -0.000 0.000 0.195 180 K C -0.345 176.125 176.600 -0.215 0.000 1.035 180 K CA 0.342 56.493 56.287 -0.226 0.000 1.003 180 K CB 0.127 32.490 32.500 -0.228 0.000 0.793 180 K HN 0.360 nan 8.250 nan 0.000 0.494 181 N N 1.692 120.208 118.700 -0.306 0.000 2.791 181 N HA 0.212 4.951 4.740 -0.000 0.000 0.265 181 N C -2.891 172.542 175.510 -0.128 0.000 1.580 181 N CA -1.059 51.865 53.050 -0.211 0.000 0.809 181 N CB 1.579 39.836 38.487 -0.384 0.000 1.178 181 N HN -0.047 nan 8.380 nan 0.000 0.499 182 P HA 0.270 nan 4.420 nan 0.000 0.274 182 P C -2.472 174.857 177.300 0.048 0.000 1.237 182 P CA -0.974 62.116 63.100 -0.016 0.000 0.793 182 P CB 0.015 31.703 31.700 -0.021 0.000 0.977 183 P HA 0.138 nan 4.420 nan 0.000 0.268 183 P C -0.762 176.588 177.300 0.083 0.000 1.205 183 P CA 0.408 63.579 63.100 0.117 0.000 0.771 183 P CB 0.224 31.992 31.700 0.113 0.000 0.858 184 L N -0.024 121.255 121.223 0.093 0.000 2.403 184 L HA 0.636 4.976 4.340 -0.000 0.000 0.253 184 L C -1.470 175.393 176.870 -0.012 0.000 1.045 184 L CA -1.313 53.529 54.840 0.003 0.000 0.845 184 L CB 1.400 43.415 42.059 -0.073 0.000 1.447 184 L HN 0.083 nan 8.230 nan 0.000 0.411 185 L N 0.937 122.108 121.223 -0.087 0.000 2.360 185 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 185 L C -0.646 176.102 176.870 -0.202 0.000 1.057 185 L CA -0.642 54.183 54.840 -0.024 0.000 0.803 185 L CB 1.291 43.372 42.059 0.036 0.000 1.207 185 L HN 0.561 nan 8.230 nan 0.000 0.445 186 H N -0.023 119.185 119.070 0.231 0.000 3.012 186 H HA 0.355 4.910 4.556 -0.000 0.000 0.367 186 H C -2.538 172.951 175.328 0.268 0.000 1.211 186 H CA -1.954 54.224 56.048 0.218 0.000 1.139 186 H CB 2.395 32.277 29.762 0.200 0.000 1.838 186 H HN 0.264 nan 8.280 nan 0.000 0.550 187 P HA -0.008 nan 4.420 nan 0.000 0.268 187 P C 1.022 178.513 177.300 0.319 0.000 1.205 187 P CA -0.048 63.205 63.100 0.256 0.000 0.771 187 P CB 1.150 32.963 31.700 0.190 0.000 0.858 188 V N 2.651 122.690 119.914 0.210 0.000 2.548 188 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 188 V C 0.951 177.172 176.094 0.211 0.000 1.055 188 V CA 1.397 63.826 62.300 0.216 0.000 1.065 188 V CB 0.006 31.899 31.823 0.117 0.000 0.681 188 V HN 0.305 nan 8.190 nan 0.000 0.462 189 V N 1.342 121.315 119.914 0.097 0.000 2.378 189 V HA 0.420 4.539 4.120 -0.000 0.000 0.288 189 V C 0.003 176.147 176.094 0.084 0.000 1.016 189 V CA -0.628 61.717 62.300 0.074 0.000 0.840 189 V CB 1.538 33.331 31.823 -0.048 0.000 0.994 189 V HN 0.359 nan 8.190 nan 0.000 0.431 190 R N 2.904 123.423 120.500 0.031 0.000 2.460 190 R HA 0.557 4.896 4.340 -0.000 0.000 0.303 190 R C -0.538 175.621 176.300 -0.234 0.000 0.968 190 R CA -0.389 55.612 56.100 -0.165 0.000 0.889 190 R CB 1.478 31.488 30.300 -0.483 0.000 1.123 190 R HN 0.687 nan 8.270 nan 0.000 0.455 191 T N 4.119 118.437 114.554 -0.393 0.000 2.728 191 T HA 0.061 4.411 4.350 -0.000 0.000 0.296 191 T C -0.206 174.184 174.700 -0.516 0.000 0.940 191 T CA -0.325 61.527 62.100 -0.412 0.000 1.013 191 T CB 0.215 68.818 68.868 -0.442 0.000 0.912 191 T HN 0.413 nan 8.240 nan 0.000 0.484 192 H N 5.394 124.266 119.070 -0.329 0.000 3.070 192 H HA 0.030 4.586 4.556 -0.000 0.000 0.313 192 H C -1.814 173.404 175.328 -0.183 0.000 0.997 192 H CA -1.518 54.381 56.048 -0.248 0.000 1.438 192 H CB 1.169 30.845 29.762 -0.143 0.000 1.455 192 H HN 0.341 nan 8.280 nan 0.000 0.575 193 P HA -0.138 nan 4.420 nan 0.000 0.221 193 P C 1.138 178.578 177.300 0.234 0.000 1.145 193 P CA 0.698 63.868 63.100 0.116 0.000 0.795 193 P CB 0.531 32.258 31.700 0.044 0.000 0.775 194 V N -0.809 119.356 119.914 0.419 0.000 2.721 194 V HA -0.056 4.064 4.120 -0.000 0.000 0.236 194 V C 2.375 178.557 176.094 0.146 0.000 1.116 194 V CA 1.690 64.166 62.300 0.294 0.000 1.148 194 V CB -1.158 30.852 31.823 0.312 0.000 0.886 194 V HN 0.148 nan 8.190 nan 0.000 0.490 195 S N 0.554 116.253 115.700 -0.002 0.000 2.461 195 S HA 0.151 4.621 4.470 -0.000 0.000 0.228 195 S C 1.822 176.398 174.600 -0.040 0.000 1.005 195 S CA 1.194 59.312 58.200 -0.136 0.000 0.942 195 S CB 0.278 63.246 63.200 -0.385 0.000 0.776 195 S HN 1.338 nan 8.310 nan 0.000 0.514 196 G N 1.248 110.068 108.800 0.033 0.000 2.205 196 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.261 196 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.261 196 G C -0.010 174.869 174.900 -0.034 0.000 0.980 196 G CA 0.298 45.407 45.100 0.016 0.000 0.632 196 G HN 0.611 nan 8.290 nan 0.000 0.533 197 K N 1.105 121.475 120.400 -0.050 0.000 2.401 197 K HA 0.309 4.629 4.320 -0.000 0.000 0.278 197 K C 0.472 176.998 176.600 -0.124 0.000 1.018 197 K CA -0.110 56.130 56.287 -0.079 0.000 0.981 197 K CB 0.452 32.901 32.500 -0.085 0.000 0.933 197 K HN 0.216 nan 8.250 nan 0.000 0.477 198 Q N 1.063 120.720 119.800 -0.238 0.000 2.293 198 Q HA 0.410 4.750 4.340 -0.000 0.000 0.251 198 Q C -0.524 175.192 176.000 -0.474 0.000 0.930 198 Q CA -0.167 55.362 55.803 -0.457 0.000 0.893 198 Q CB 1.750 29.955 28.738 -0.887 0.000 1.215 198 Q HN 0.696 nan 8.270 nan 0.000 0.425 199 A N 2.535 125.175 122.820 -0.300 0.000 2.515 199 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 199 A C -0.853 176.783 177.584 0.087 0.000 1.059 199 A CA -0.753 51.247 52.037 -0.061 0.000 0.698 199 A CB 1.117 20.136 19.000 0.031 0.000 1.289 199 A HN 0.664 nan 8.150 nan 0.000 0.404 200 L N 1.036 122.383 121.223 0.207 0.000 2.453 200 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 200 L C -0.375 176.685 176.870 0.317 0.000 1.182 200 L CA 0.332 55.328 54.840 0.261 0.000 0.858 200 L CB 0.415 42.612 42.059 0.230 0.000 1.120 200 L HN 0.754 nan 8.230 nan 0.000 0.474 201 F N 4.876 124.909 119.950 0.138 0.000 2.623 201 F HA 0.359 4.886 4.527 -0.000 0.000 0.361 201 F C -0.370 175.588 175.800 0.263 0.000 1.469 201 F CA -0.702 57.392 58.000 0.156 0.000 1.126 201 F CB 0.657 39.708 39.000 0.085 0.000 1.221 201 F HN 0.088 nan 8.300 nan 0.000 0.536 202 V N 0.519 120.507 119.914 0.122 0.000 2.914 202 V HA 0.779 4.899 4.120 -0.000 0.000 0.314 202 V C -1.201 174.998 176.094 0.175 0.000 1.084 202 V CA -0.809 61.580 62.300 0.148 0.000 0.963 202 V CB 1.966 33.907 31.823 0.197 0.000 1.025 202 V HN 0.509 nan 8.190 nan 0.000 0.432 203 N N -0.562 118.261 118.700 0.204 0.000 2.324 203 N HA 0.319 5.059 4.740 -0.000 0.000 0.285 203 N C 0.168 175.660 175.510 -0.031 0.000 1.076 203 N CA -0.377 52.763 53.050 0.150 0.000 0.864 203 N CB 2.105 40.679 38.487 0.144 0.000 1.632 203 N HN 0.818 nan 8.380 nan 0.000 0.478 204 E N 1.675 121.593 120.200 -0.470 0.000 2.209 204 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 204 E C 1.600 177.917 176.600 -0.473 0.000 0.993 204 E CA 1.576 57.339 56.400 -1.062 0.000 0.819 204 E CB -0.449 28.542 29.700 -1.181 0.000 0.745 204 E HN 0.826 nan 8.360 nan 0.000 0.477 205 G N -0.260 108.345 108.800 -0.326 0.000 2.440 205 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 205 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 205 G C 0.975 175.475 174.900 -0.667 0.000 1.154 205 G CA 0.953 45.726 45.100 -0.545 0.000 0.767 205 G HN 0.320 nan 8.290 nan 0.000 0.552 206 F N -0.247 119.737 119.950 0.057 0.000 2.831 206 F HA 0.289 4.816 4.527 -0.000 0.000 0.334 206 F C 0.801 176.610 175.800 0.015 0.000 1.071 206 F CA -0.457 57.621 58.000 0.130 0.000 1.172 206 F CB 0.135 39.354 39.000 0.364 0.000 1.054 206 F HN -0.233 nan 8.300 nan 0.000 0.572 207 T N 1.141 115.724 114.554 0.047 0.000 2.752 207 T HA 0.190 4.539 4.350 -0.000 0.000 0.295 207 T C 1.384 176.162 174.700 0.130 0.000 0.923 207 T CA 0.537 62.583 62.100 -0.090 0.000 1.112 207 T CB 1.111 69.957 68.868 -0.036 0.000 0.884 207 T HN 0.344 nan 8.240 nan 0.000 0.525 208 T N 1.335 115.947 114.554 0.097 0.000 3.033 208 T HA 0.170 4.520 4.350 -0.000 0.000 0.248 208 T C 0.701 175.468 174.700 0.112 0.000 1.040 208 T CA -0.236 61.940 62.100 0.127 0.000 1.133 208 T CB 0.193 69.132 68.868 0.117 0.000 0.895 208 T HN 0.758 nan 8.240 nan 0.000 0.465 209 R N -0.159 120.389 120.500 0.080 0.000 2.739 209 R HA 0.497 4.837 4.340 -0.000 0.000 0.266 209 R C -1.993 174.336 176.300 0.048 0.000 1.044 209 R CA -0.970 55.164 56.100 0.055 0.000 0.885 209 R CB 0.438 30.772 30.300 0.056 0.000 1.260 209 R HN 0.178 nan 8.270 nan 0.000 0.477 210 I N 2.981 123.567 120.570 0.028 0.000 2.325 210 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 210 I C 1.680 177.817 176.117 0.033 0.000 1.019 210 I CA -0.675 60.645 61.300 0.033 0.000 1.302 210 I CB 1.967 39.971 38.000 0.007 0.000 1.401 210 I HN 0.642 nan 8.210 nan 0.000 0.485 211 V N 1.121 121.062 119.914 0.046 0.000 3.406 211 V HA 0.023 4.143 4.120 -0.000 0.000 0.263 211 V C 0.961 177.071 176.094 0.027 0.000 1.172 211 V CA 0.856 63.180 62.300 0.039 0.000 1.140 211 V CB -0.337 31.516 31.823 0.050 0.000 0.784 211 V HN 0.683 nan 8.190 nan 0.000 0.467 212 D N 1.392 121.804 120.400 0.021 0.000 2.339 212 D HA 0.196 4.836 4.640 -0.000 0.000 0.217 212 D C 0.808 177.104 176.300 -0.005 0.000 1.050 212 D CA 1.007 55.012 54.000 0.009 0.000 0.856 212 D CB 1.120 41.925 40.800 0.009 0.000 0.922 212 D HN 0.651 nan 8.370 nan 0.000 0.518 213 V N -2.294 117.616 119.914 -0.007 0.000 3.145 213 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 213 V C 0.381 176.470 176.094 -0.008 0.000 1.238 213 V CA -1.028 61.261 62.300 -0.018 0.000 1.066 213 V CB 1.333 33.136 31.823 -0.034 0.000 1.144 213 V HN 0.010 nan 8.190 nan 0.000 0.465 214 S N -0.715 114.978 115.700 -0.011 0.000 2.645 214 S HA 0.556 5.026 4.470 -0.000 0.000 0.266 214 S C 1.270 175.871 174.600 0.002 0.000 1.258 214 S CA 0.461 58.659 58.200 -0.002 0.000 0.990 214 S CB 0.987 64.184 63.200 -0.004 0.000 0.967 214 S HN 1.688 nan 8.310 nan 0.000 0.556 215 E N 0.910 121.115 120.200 0.008 0.000 2.085 215 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 215 E C 1.833 178.440 176.600 0.011 0.000 0.994 215 E CA 1.862 58.271 56.400 0.014 0.000 0.801 215 E CB -0.984 28.727 29.700 0.019 0.000 0.743 215 E HN 0.801 nan 8.360 nan 0.000 0.453 216 K N -0.430 119.975 120.400 0.008 0.000 2.155 216 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 216 K C 2.350 178.951 176.600 0.001 0.000 1.052 216 K CA 1.154 57.445 56.287 0.007 0.000 0.948 216 K CB 0.063 32.568 32.500 0.007 0.000 0.728 216 K HN 0.493 nan 8.250 nan 0.000 0.448 217 E N 0.554 120.749 120.200 -0.008 0.000 2.072 217 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 217 E C 2.101 178.688 176.600 -0.021 0.000 0.985 217 E CA 1.067 57.455 56.400 -0.020 0.000 0.801 217 E CB -0.022 29.659 29.700 -0.032 0.000 0.750 217 E HN 0.123 nan 8.360 nan 0.000 0.452 218 S N 0.832 116.522 115.700 -0.015 0.000 2.359 218 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 218 S C 1.829 176.413 174.600 -0.027 0.000 1.035 218 S CA 1.467 59.655 58.200 -0.019 0.000 1.018 218 S CB -0.161 63.037 63.200 -0.003 0.000 0.876 218 S HN 0.227 nan 8.310 nan 0.000 0.448 219 E N 0.832 121.028 120.200 -0.007 0.000 2.110 219 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 219 E C 2.392 178.991 176.600 -0.001 0.000 0.988 219 E CA 1.041 57.441 56.400 0.000 0.000 0.804 219 E CB -0.332 29.382 29.700 0.023 0.000 0.745 219 E HN 0.659 nan 8.360 nan 0.000 0.458 220 A N 1.319 124.144 122.820 0.009 0.000 1.873 220 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 220 A C 2.210 179.830 177.584 0.060 0.000 1.186 220 A CA 0.920 52.978 52.037 0.034 0.000 0.616 220 A CB -0.544 18.471 19.000 0.025 0.000 0.823 220 A HN 0.107 nan 8.150 nan 0.000 0.442 221 L N -0.647 120.593 121.223 0.028 0.000 2.027 221 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 221 L C 2.563 179.432 176.870 -0.001 0.000 1.074 221 L CA 1.051 55.933 54.840 0.069 0.000 0.745 221 L CB -0.557 41.502 42.059 0.000 0.000 0.898 221 L HN 0.364 nan 8.230 nan 0.000 0.433 222 L N -0.385 120.723 121.223 -0.192 0.000 2.141 222 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 222 L C 3.091 179.589 176.870 -0.620 0.000 1.094 222 L CA 1.224 55.688 54.840 -0.626 0.000 0.763 222 L CB -0.896 40.755 42.059 -0.680 0.000 0.908 222 L HN 0.370 nan 8.230 nan 0.000 0.437 223 S N 0.310 115.900 115.700 -0.183 0.000 2.368 223 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 223 S C 1.928 176.558 174.600 0.050 0.000 1.030 223 S CA 1.642 59.841 58.200 -0.002 0.000 0.999 223 S CB -0.592 nan 63.200 nan 0.000 0.844 223 S HN 0.327 nan 8.310 nan 0.000 0.459 224 F N 1.940 121.868 119.950 -0.036 0.000 2.075 224 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 224 F C 1.901 177.722 175.800 0.034 0.000 1.113 224 F CA 1.262 59.265 58.000 0.006 0.000 1.218 224 F CB -0.503 38.510 39.000 0.021 0.000 0.984 224 F HN 0.204 nan 8.300 nan 0.000 0.472 225 L N -0.843 120.237 121.223 -0.238 0.000 2.046 225 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 225 L C 2.477 179.311 176.870 -0.060 0.000 1.077 225 L CA 1.001 55.692 54.840 -0.248 0.000 0.747 225 L CB -0.884 41.128 42.059 -0.079 0.000 0.896 225 L HN 0.115 nan 8.230 nan 0.000 0.432 226 F N 0.053 119.961 119.950 -0.069 0.000 2.365 226 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 226 F C 2.415 178.142 175.800 -0.121 0.000 1.090 226 F CA 0.692 58.658 58.000 -0.057 0.000 1.408 226 F CB -1.141 37.866 39.000 0.013 0.000 1.060 226 F HN 0.033 nan 8.300 nan 0.000 0.534 227 A N -1.157 121.675 122.820 0.020 0.000 1.911 227 A HA -0.102 4.218 4.320 -0.000 0.000 0.212 227 A C 1.996 179.480 177.584 -0.167 0.000 1.189 227 A CA 1.004 53.002 52.037 -0.065 0.000 0.639 227 A CB -1.024 17.954 19.000 -0.036 0.000 0.839 227 A HN 0.373 nan 8.150 nan 0.000 0.449 228 H N 1.381 120.201 119.070 -0.417 0.000 2.353 228 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 228 H C 1.624 176.895 175.328 -0.094 0.000 1.103 228 H CA 2.219 58.026 56.048 -0.401 0.000 1.293 228 H CB -0.400 28.879 29.762 -0.806 0.000 1.372 228 H HN 0.526 nan 8.280 nan 0.000 0.501 229 I N -0.702 119.751 120.570 -0.196 0.000 3.176 229 I HA -0.026 4.144 4.170 -0.000 0.000 0.275 229 I C 1.881 177.736 176.117 -0.437 0.000 1.298 229 I CA 1.452 62.616 61.300 -0.226 0.000 1.445 229 I CB -0.842 37.029 38.000 -0.215 0.000 1.075 229 I HN 0.347 nan 8.210 nan 0.000 0.482 230 T N -2.174 112.090 114.554 -0.483 0.000 3.129 230 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 230 T C 0.832 175.306 174.700 -0.376 0.000 1.117 230 T CA -0.394 61.380 62.100 -0.543 0.000 1.034 230 T CB -0.438 68.213 68.868 -0.363 0.000 0.968 230 T HN 0.417 nan 8.240 nan 0.000 0.526 231 K N 2.267 122.395 120.400 -0.453 0.000 2.447 231 K HA 0.115 4.435 4.320 -0.000 0.000 0.281 231 K C -1.815 174.477 176.600 -0.513 0.000 1.031 231 K CA -1.593 54.332 56.287 -0.603 0.000 1.019 231 K CB 0.736 32.535 32.500 -1.168 0.000 0.918 231 K HN -0.047 nan 8.250 nan 0.000 0.476 232 P HA -0.197 nan 4.420 nan 0.000 0.217 232 P C 0.055 177.278 177.300 -0.128 0.000 1.151 232 P CA 1.395 64.397 63.100 -0.163 0.000 0.849 232 P CB 0.232 31.862 31.700 -0.117 0.000 0.787 233 E N -1.963 118.101 120.200 -0.227 0.000 2.265 233 E HA -0.129 4.220 4.350 -0.000 0.000 0.196 233 E C 1.008 177.746 176.600 0.229 0.000 0.996 233 E CA 0.868 57.249 56.400 -0.032 0.000 0.832 233 E CB -0.620 29.062 29.700 -0.030 0.000 0.756 233 E HN 0.326 nan 8.360 nan 0.000 0.491 234 F N 0.546 120.527 119.950 0.052 0.000 2.765 234 F HA 0.248 4.775 4.527 -0.000 0.000 0.302 234 F C 0.547 176.399 175.800 0.087 0.000 1.111 234 F CA 0.005 58.033 58.000 0.048 0.000 1.359 234 F CB -0.397 38.540 39.000 -0.106 0.000 1.097 234 F HN -0.094 nan 8.300 nan 0.000 0.577 235 Q N -0.676 119.271 119.800 0.245 0.000 2.495 235 Q HA 0.716 5.056 4.340 -0.000 0.000 0.283 235 Q C -1.259 174.886 176.000 0.241 0.000 1.097 235 Q CA -1.091 54.859 55.803 0.245 0.000 0.836 235 Q CB 3.253 32.110 28.738 0.199 0.000 1.426 235 Q HN -0.089 nan 8.270 nan 0.000 0.459 236 V N 0.393 120.490 119.914 0.306 0.000 2.733 236 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 236 V C -1.705 174.595 176.094 0.344 0.000 1.084 236 V CA -0.546 61.928 62.300 0.290 0.000 0.905 236 V CB 2.040 34.060 31.823 0.328 0.000 1.010 236 V HN 0.710 nan 8.190 nan 0.000 0.424 237 R N 6.356 126.987 120.500 0.220 0.000 2.445 237 R HA 0.445 4.785 4.340 -0.000 0.000 0.308 237 R C -1.574 174.777 176.300 0.085 0.000 0.961 237 R CA -0.649 55.558 56.100 0.178 0.000 0.862 237 R CB 1.355 31.704 30.300 0.082 0.000 1.144 237 R HN 0.812 nan 8.270 nan 0.000 0.447 238 W N 6.500 127.667 121.300 -0.222 0.000 2.532 238 W HA 0.363 5.023 4.660 -0.000 0.000 0.321 238 W C -1.065 175.126 176.519 -0.547 0.000 1.037 238 W CA -1.052 55.932 57.345 -0.602 0.000 1.220 238 W CB 1.441 30.236 29.460 -1.107 0.000 1.361 238 W HN 0.522 nan 8.180 nan 0.000 0.468 239 R N 5.444 125.310 120.500 -1.057 0.000 2.207 239 R HA 0.193 4.533 4.340 -0.000 0.000 0.334 239 R C -0.761 175.013 176.300 -0.878 0.000 1.013 239 R CA -0.378 55.301 56.100 -0.701 0.000 0.858 239 R CB 0.492 30.491 30.300 -0.502 0.000 1.094 239 R HN 0.417 nan 8.270 nan 0.000 0.457 240 W N 3.036 124.189 121.300 -0.246 0.000 2.170 240 W HA 0.160 4.819 4.660 -0.000 0.000 0.336 240 W C 0.393 176.874 176.519 -0.064 0.000 1.283 240 W CA 0.006 57.332 57.345 -0.032 0.000 1.224 240 W CB 0.625 30.147 29.460 0.103 0.000 1.132 240 W HN 0.345 nan 8.180 nan 0.000 0.571 241 Q N 2.228 122.224 119.800 0.326 0.000 2.397 241 Q HA 0.330 4.670 4.340 -0.000 0.000 0.275 241 Q C -2.384 173.753 176.000 0.228 0.000 1.090 241 Q CA -2.324 53.587 55.803 0.181 0.000 0.809 241 Q CB 2.385 31.186 28.738 0.106 0.000 1.362 241 Q HN 0.000 nan 8.270 nan 0.000 0.431 242 P HA -0.067 nan 4.420 nan 0.000 0.264 242 P C -0.734 176.644 177.300 0.130 0.000 1.183 242 P CA 0.611 63.772 63.100 0.102 0.000 0.763 242 P CB 0.355 32.087 31.700 0.053 0.000 0.807 243 N N -0.604 118.167 118.700 0.117 0.000 2.782 243 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 243 N C -0.320 175.313 175.510 0.204 0.000 1.101 243 N CA 1.037 54.163 53.050 0.127 0.000 0.764 243 N CB -1.663 36.882 38.487 0.096 0.000 1.122 243 N HN 0.481 nan 8.380 nan 0.000 0.561 244 D N 0.315 120.909 120.400 0.323 0.000 2.357 244 D HA 0.364 5.004 4.640 -0.000 0.000 0.242 244 D C 0.736 177.288 176.300 0.419 0.000 1.153 244 D CA 0.229 54.504 54.000 0.459 0.000 0.918 244 D CB 0.753 42.044 40.800 0.817 0.000 1.181 244 D HN 0.029 nan 8.370 nan 0.000 0.435 245 I N 0.767 121.546 120.570 0.349 0.000 2.533 245 I HA 0.478 4.647 4.170 -0.000 0.000 0.290 245 I C -0.600 175.629 176.117 0.186 0.000 1.056 245 I CA -0.765 60.690 61.300 0.258 0.000 1.057 245 I CB 1.410 39.493 38.000 0.138 0.000 1.240 245 I HN 0.295 nan 8.210 nan 0.000 0.423 246 A N 7.754 130.715 122.820 0.234 0.000 2.343 246 A HA 0.880 5.200 4.320 -0.000 0.000 0.308 246 A C -0.948 176.636 177.584 0.001 0.000 1.092 246 A CA -0.442 51.602 52.037 0.012 0.000 0.751 246 A CB 1.239 20.465 19.000 0.377 0.000 1.203 246 A HN 0.575 nan 8.150 nan 0.000 0.452 247 I N 2.233 122.646 120.570 -0.262 0.000 2.466 247 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 247 I C -0.863 175.084 176.117 -0.282 0.000 1.026 247 I CA -0.384 60.728 61.300 -0.313 0.000 1.078 247 I CB 1.687 39.487 38.000 -0.334 0.000 1.249 247 I HN 0.931 nan 8.210 nan 0.000 0.429 248 W N 4.957 126.041 121.300 -0.360 0.000 3.031 248 W HA 0.536 5.196 4.660 -0.000 0.000 0.337 248 W C -1.256 175.163 176.519 -0.166 0.000 1.187 248 W CA -0.934 56.217 57.345 -0.324 0.000 1.166 248 W CB 0.546 29.815 29.460 -0.317 0.000 1.437 248 W HN 0.267 nan 8.180 nan 0.000 0.551 249 D N 2.029 122.505 120.400 0.127 0.000 2.365 249 D HA 0.029 4.669 4.640 -0.000 0.000 0.237 249 D C 0.294 176.783 176.300 0.315 0.000 1.190 249 D CA 0.141 54.203 54.000 0.103 0.000 0.867 249 D CB 0.683 41.551 40.800 0.112 0.000 1.050 249 D HN 0.636 nan 8.370 nan 0.000 0.491 250 N N 3.009 121.869 118.700 0.267 0.000 2.521 250 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 250 N C 1.219 176.926 175.510 0.328 0.000 1.146 250 N CA 0.468 53.775 53.050 0.428 0.000 0.893 250 N CB 0.199 38.878 38.487 0.321 0.000 0.975 250 N HN 0.310 nan 8.380 nan 0.000 0.451 251 R N -0.936 119.672 120.500 0.180 0.000 2.240 251 R HA 0.090 4.430 4.340 -0.000 0.000 0.203 251 R C 0.703 177.098 176.300 0.158 0.000 1.011 251 R CA 0.989 57.124 56.100 0.058 0.000 1.007 251 R CB 0.473 30.617 30.300 -0.261 0.000 0.911 251 R HN 0.217 nan 8.270 nan 0.000 0.468 252 V N -2.856 117.204 119.914 0.245 0.000 3.172 252 V HA 0.294 4.413 4.120 -0.000 0.000 0.343 252 V C -0.284 175.965 176.094 0.259 0.000 1.429 252 V CA -0.382 62.065 62.300 0.246 0.000 1.149 252 V CB 0.294 32.239 31.823 0.203 0.000 1.106 252 V HN 0.143 nan 8.190 nan 0.000 0.526 253 T N -2.671 112.077 114.554 0.322 0.000 2.841 253 T HA 0.769 5.119 4.350 -0.000 0.000 0.296 253 T C -1.054 173.841 174.700 0.326 0.000 1.166 253 T CA -0.534 61.761 62.100 0.326 0.000 1.007 253 T CB 2.906 72.017 68.868 0.406 0.000 1.253 253 T HN 0.370 nan 8.240 nan 0.000 0.511 254 Q N 0.391 120.368 119.800 0.294 0.000 2.421 254 Q HA 0.503 4.843 4.340 -0.000 0.000 0.280 254 Q C -1.135 174.974 176.000 0.182 0.000 1.085 254 Q CA -1.099 54.838 55.803 0.224 0.000 0.807 254 Q CB 2.318 31.207 28.738 0.251 0.000 1.405 254 Q HN 0.932 nan 8.270 nan 0.000 0.419 255 H N -0.662 118.206 119.070 -0.337 0.000 2.949 255 H HA 0.567 5.122 4.556 -0.000 0.000 0.356 255 H C -1.847 173.044 175.328 -0.728 0.000 1.212 255 H CA -0.835 54.777 56.048 -0.727 0.000 1.136 255 H CB 1.613 30.362 29.762 -1.687 0.000 1.869 255 H HN 0.716 nan 8.280 nan 0.000 0.556 256 Y N 0.641 120.361 120.300 -0.966 0.000 2.396 256 Y HA 0.579 5.128 4.550 -0.000 0.000 0.332 256 Y C -1.665 173.894 175.900 -0.568 0.000 1.034 256 Y CA -0.673 56.825 58.100 -1.003 0.000 1.057 256 Y CB 1.794 39.094 38.460 -1.934 0.000 1.220 256 Y HN 1.011 nan 8.280 nan 0.000 0.440 257 A N 5.376 127.990 122.820 -0.343 0.000 2.273 257 A HA 0.491 4.811 4.320 -0.000 0.000 0.315 257 A C -0.808 176.723 177.584 -0.087 0.000 1.256 257 A CA -0.861 51.121 52.037 -0.091 0.000 0.851 257 A CB 0.067 19.046 19.000 -0.036 0.000 1.172 257 A HN 0.777 nan 8.150 nan 0.000 0.508 258 N N 1.344 120.127 118.700 0.138 0.000 2.412 258 N HA 0.283 5.023 4.740 -0.000 0.000 0.254 258 N C 0.108 175.698 175.510 0.133 0.000 1.232 258 N CA 0.746 53.899 53.050 0.171 0.000 0.880 258 N CB 0.961 39.570 38.487 0.204 0.000 1.076 258 N HN 0.707 nan 8.380 nan 0.000 0.458 259 A N 1.773 124.591 122.820 -0.003 0.000 3.056 259 A HA 0.247 4.567 4.320 -0.000 0.000 0.328 259 A C -0.362 177.114 177.584 -0.179 0.000 1.233 259 A CA -0.645 51.286 52.037 -0.177 0.000 0.965 259 A CB -0.291 18.572 19.000 -0.229 0.000 1.123 259 A HN 0.624 nan 8.150 nan 0.000 0.502 260 D N -1.012 119.338 120.400 -0.083 0.000 2.760 260 D HA 0.092 4.731 4.640 -0.000 0.000 0.314 260 D C -0.025 176.307 176.300 0.054 0.000 1.464 260 D CA -0.030 53.958 54.000 -0.021 0.000 0.797 260 D CB -0.919 39.917 40.800 0.061 0.000 1.149 260 D HN 0.545 nan 8.370 nan 0.000 0.455 261 Y N -2.035 118.263 120.300 -0.003 0.000 2.494 261 Y HA 0.421 4.971 4.550 -0.000 0.000 0.271 261 Y C 0.382 176.283 175.900 0.001 0.000 1.113 261 Y CA -0.922 57.179 58.100 0.002 0.000 1.240 261 Y CB -0.078 38.386 38.460 0.007 0.000 1.268 261 Y HN -0.187 nan 8.280 nan 0.000 0.510 262 L N 3.617 124.697 121.223 -0.239 0.000 2.536 262 L HA 0.055 4.395 4.340 -0.000 0.000 0.294 262 L C -1.379 175.482 176.870 -0.014 0.000 1.257 262 L CA -0.776 54.015 54.840 -0.081 0.000 0.850 262 L CB 0.114 42.068 42.059 -0.174 0.000 1.105 262 L HN 0.072 nan 8.230 nan 0.000 0.517 263 P HA -0.071 nan 4.420 nan 0.000 0.234 263 P C -0.270 177.088 177.300 0.096 0.000 1.167 263 P CA 0.570 63.696 63.100 0.043 0.000 0.763 263 P CB 0.130 31.847 31.700 0.028 0.000 0.835 264 Q N 0.240 120.120 119.800 0.134 0.000 2.395 264 Q HA 0.069 4.408 4.340 -0.000 0.000 0.271 264 Q C 0.472 176.621 176.000 0.249 0.000 1.026 264 Q CA 0.263 56.166 55.803 0.167 0.000 0.900 264 Q CB 0.661 29.499 28.738 0.166 0.000 1.266 264 Q HN 0.122 nan 8.270 nan 0.000 0.430 265 R N 1.324 121.924 120.500 0.166 0.000 2.486 265 R HA 0.436 4.776 4.340 -0.000 0.000 0.286 265 R C -0.789 175.547 176.300 0.060 0.000 0.999 265 R CA -0.421 55.785 56.100 0.177 0.000 0.993 265 R CB 0.971 31.351 30.300 0.133 0.000 1.084 265 R HN 0.574 nan 8.270 nan 0.000 0.487 266 R N 4.453 124.975 120.500 0.036 0.000 2.533 266 R HA 0.401 4.741 4.340 -0.000 0.000 0.288 266 R C -1.485 174.767 176.300 -0.080 0.000 1.039 266 R CA -0.502 55.508 56.100 -0.150 0.000 0.909 266 R CB 1.207 31.218 30.300 -0.482 0.000 1.195 266 R HN 0.566 nan 8.270 nan 0.000 0.438 267 I N 5.543 126.049 120.570 -0.107 0.000 2.447 267 I HA 0.419 4.588 4.170 -0.000 0.000 0.287 267 I C -0.614 175.418 176.117 -0.143 0.000 1.023 267 I CA -0.841 60.416 61.300 -0.071 0.000 1.083 267 I CB 1.856 39.838 38.000 -0.030 0.000 1.245 267 I HN 0.407 nan 8.210 nan 0.000 0.434 268 M N 4.855 124.401 119.600 -0.089 0.000 2.530 268 M HA 0.493 4.973 4.480 -0.000 0.000 0.307 268 M C -0.774 175.604 176.300 0.131 0.000 1.161 268 M CA -0.510 54.727 55.300 -0.104 0.000 0.903 268 M CB 1.851 34.350 32.600 -0.169 0.000 1.711 268 M HN 0.506 nan 8.290 nan 0.000 0.451 269 H N 0.664 119.716 119.070 -0.029 0.000 2.489 269 H HA 0.601 5.157 4.556 -0.000 0.000 0.343 269 H C -0.765 174.586 175.328 0.038 0.000 1.086 269 H CA -0.795 55.262 56.048 0.014 0.000 1.198 269 H CB 2.774 32.555 29.762 0.031 0.000 1.490 269 H HN 0.454 nan 8.280 nan 0.000 0.504 270 R N 2.013 122.606 120.500 0.155 0.000 2.575 270 R HA 0.616 4.955 4.340 -0.000 0.000 0.293 270 R C -1.607 174.748 176.300 0.091 0.000 0.983 270 R CA -0.772 55.404 56.100 0.126 0.000 0.887 270 R CB 1.674 32.069 30.300 0.158 0.000 1.184 270 R HN 0.680 nan 8.270 nan 0.000 0.445 271 A N 2.519 125.365 122.820 0.044 0.000 2.304 271 A HA 0.531 4.850 4.320 -0.000 0.000 0.323 271 A C -0.803 176.771 177.584 -0.017 0.000 1.195 271 A CA -0.441 51.613 52.037 0.028 0.000 0.826 271 A CB 1.515 20.526 19.000 0.019 0.000 1.184 271 A HN 0.637 nan 8.150 nan 0.000 0.496 272 T N 3.403 117.982 114.554 0.042 0.000 2.791 272 T HA 0.460 4.810 4.350 -0.000 0.000 0.288 272 T C -0.232 174.487 174.700 0.032 0.000 0.999 272 T CA 0.049 62.169 62.100 0.034 0.000 0.952 272 T CB 0.342 69.312 68.868 0.171 0.000 0.938 272 T HN 0.457 nan 8.240 nan 0.000 0.444 273 I N 4.274 124.817 120.570 -0.045 0.000 2.312 273 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 273 I C 0.150 176.265 176.117 -0.003 0.000 1.031 273 I CA -0.956 60.339 61.300 -0.010 0.000 1.293 273 I CB 0.599 38.573 38.000 -0.044 0.000 1.403 273 I HN 0.235 nan 8.210 nan 0.000 0.484 274 L N 5.442 126.684 121.223 0.032 0.000 2.506 274 L HA 0.198 4.537 4.340 -0.000 0.000 0.281 274 L C 0.920 177.791 176.870 0.001 0.000 1.228 274 L CA 0.746 55.593 54.840 0.012 0.000 0.850 274 L CB 0.221 42.302 42.059 0.038 0.000 1.110 274 L HN 0.756 nan 8.230 nan 0.000 0.496 275 G N 1.861 110.647 108.800 -0.024 0.000 3.119 275 G HA2 0.589 4.548 3.960 -0.000 0.000 0.206 275 G HA3 0.589 4.548 3.960 -0.000 0.000 0.206 275 G C -0.888 174.002 174.900 -0.017 0.000 1.313 275 G CA -0.302 44.783 45.100 -0.025 0.000 1.010 275 G HN 0.618 nan 8.290 nan 0.000 0.578 276 D N -1.173 119.216 120.400 -0.019 0.000 2.616 276 D HA 0.343 4.983 4.640 -0.000 0.000 0.260 276 D C -0.160 176.147 176.300 0.011 0.000 1.158 276 D CA -0.938 53.067 54.000 0.008 0.000 1.085 276 D CB 0.724 41.544 40.800 0.034 0.000 1.222 276 D HN 0.404 nan 8.370 nan 0.000 0.626 277 K N 0.088 120.520 120.400 0.055 0.000 2.412 277 K HA 0.208 4.528 4.320 -0.000 0.000 0.284 277 K C -2.295 174.370 176.600 0.109 0.000 1.046 277 K CA -1.168 55.172 56.287 0.089 0.000 0.999 277 K CB 0.003 32.562 32.500 0.098 0.000 0.941 277 K HN 0.139 nan 8.250 nan 0.000 0.474 278 P HA 0.052 nan 4.420 nan 0.000 0.271 278 P C -1.153 176.170 177.300 0.038 0.000 1.220 278 P CA 0.042 63.034 63.100 -0.180 0.000 0.768 278 P CB 0.261 31.716 31.700 -0.408 0.000 0.848 279 F N 1.735 121.631 119.950 -0.091 0.000 2.664 279 F HA 0.722 5.248 4.527 -0.000 0.000 0.317 279 F C -1.808 174.013 175.800 0.036 0.000 1.108 279 F CA -1.596 56.402 58.000 -0.003 0.000 0.957 279 F CB 1.202 40.189 39.000 -0.022 0.000 1.365 279 F HN 0.202 nan 8.300 nan 0.000 0.475 280 Y N 1.867 122.264 120.300 0.162 0.000 2.350 280 Y HA 0.676 5.225 4.550 -0.000 0.000 0.338 280 Y C -1.147 174.897 175.900 0.240 0.000 0.961 280 Y CA -1.277 56.858 58.100 0.060 0.000 1.100 280 Y CB 1.546 40.032 38.460 0.043 0.000 1.179 280 Y HN 0.927 nan 8.280 nan 0.000 0.454 281 R N 5.109 125.221 120.500 -0.648 0.000 2.483 281 R HA 0.806 5.146 4.340 -0.000 0.000 0.303 281 R C -1.084 174.783 176.300 -0.722 0.000 0.987 281 R CA -0.495 55.336 56.100 -0.448 0.000 0.881 281 R CB 1.064 31.378 30.300 0.022 0.000 1.177 281 R HN 0.877 nan 8.270 nan 0.000 0.451 282 A N 0.000 122.467 122.820 -0.589 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 282 A CA 0.000 51.882 52.037 -0.258 0.000 0.836 282 A CB 0.000 19.012 19.000 0.020 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486