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 1de4_1_D DATA FIRST_RESID 4 DATA SEQUENCE RSHSLHYLFM GASEQDLGLS LFEALGYVDD QLFVFYDHES RRVEPRTPWV DATA SEQUENCE SSRISSQMWL QLSQSLKGWD HMFTVDFWTI MENHNHSKES HTLQVILGcE DATA SEQUENCE MQEDNSTEGY WKYGYDGQDH LEFCPDTLDW RAAEPRAWPT KLEWERHKIR DATA SEQUENCE ARQNRAYLER DcPAQLQQLL ELGRGVLDQQ VPPLVKVTHH VTSSVTTLRc DATA SEQUENCE RALNYYPQNI TMKWLKDKQP MDAKEFEPKD VLPNGDGTYQ GWITLAVPPG DATA SEQUENCE EEQRYTcQVE HPGLDQPLIV IW 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.116 176.300 -0.307 0.000 0.893 4 R CA 0.000 55.992 56.100 -0.181 0.000 0.921 4 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 5 S N 2.795 118.326 115.700 -0.283 0.000 2.475 5 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 5 S C -0.178 174.227 174.600 -0.325 0.000 1.119 5 S CA -0.711 57.328 58.200 -0.268 0.000 1.085 5 S CB 1.597 64.734 63.200 -0.106 0.000 1.028 5 S HN 0.615 nan 8.310 nan 0.000 0.489 6 H N 1.156 120.247 119.070 0.035 0.000 2.559 6 H HA 0.783 5.339 4.556 -0.000 0.000 0.343 6 H C 0.120 175.498 175.328 0.084 0.000 1.209 6 H CA -0.531 55.548 56.048 0.052 0.000 1.287 6 H CB 1.769 31.561 29.762 0.051 0.000 1.650 6 H HN 0.881 nan 8.280 nan 0.000 0.567 7 S N 1.012 116.867 115.700 0.259 0.000 2.541 7 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 7 S C -1.597 173.185 174.600 0.302 0.000 1.133 7 S CA -0.894 57.456 58.200 0.250 0.000 0.876 7 S CB 1.996 65.326 63.200 0.216 0.000 1.105 7 S HN 0.395 nan 8.310 nan 0.000 0.470 8 L N 3.103 124.507 121.223 0.301 0.000 2.410 8 L HA 0.813 5.153 4.340 -0.000 0.000 0.270 8 L C -1.178 175.867 176.870 0.291 0.000 0.983 8 L CA -0.027 54.975 54.840 0.271 0.000 0.822 8 L CB 1.819 44.011 42.059 0.221 0.000 1.285 8 L HN 1.083 nan 8.230 nan 0.000 0.409 9 H N 2.315 121.387 119.070 0.003 0.000 3.085 9 H HA 0.411 4.967 4.556 -0.000 0.000 0.356 9 H C -2.065 173.135 175.328 -0.214 0.000 1.178 9 H CA -0.681 55.355 56.048 -0.020 0.000 1.214 9 H CB 0.525 30.389 29.762 0.169 0.000 1.881 9 H HN 0.548 nan 8.280 nan 0.000 0.538 10 Y N 1.159 121.416 120.300 -0.071 0.000 2.446 10 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 10 Y C -0.363 175.388 175.900 -0.248 0.000 1.055 10 Y CA -1.025 56.904 58.100 -0.286 0.000 1.101 10 Y CB 1.864 40.068 38.460 -0.427 0.000 1.221 10 Y HN 0.410 nan 8.280 nan 0.000 0.460 11 L N 3.097 124.161 121.223 -0.264 0.000 2.362 11 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 11 L C -1.351 175.249 176.870 -0.450 0.000 0.998 11 L CA -0.544 54.203 54.840 -0.155 0.000 0.820 11 L CB 1.041 43.129 42.059 0.047 0.000 1.270 11 L HN 0.404 nan 8.230 nan 0.000 0.415 12 F N 3.651 123.566 119.950 -0.060 0.000 2.551 12 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 12 F C -0.118 175.745 175.800 0.104 0.000 1.089 12 F CA -0.778 57.250 58.000 0.047 0.000 0.915 12 F CB 1.947 40.911 39.000 -0.061 0.000 1.186 12 F HN 0.284 nan 8.300 nan 0.000 0.456 13 M N 1.664 121.463 119.600 0.332 0.000 2.277 13 M HA 0.841 5.321 4.480 -0.000 0.000 0.282 13 M C -0.829 175.378 176.300 -0.155 0.000 1.074 13 M CA -0.602 54.744 55.300 0.075 0.000 0.954 13 M CB 2.057 34.666 32.600 0.015 0.000 1.672 13 M HN 0.649 nan 8.290 nan 0.000 0.471 14 G N 1.595 110.060 108.800 -0.559 0.000 2.612 14 G HA2 0.907 4.867 3.960 -0.000 0.000 0.298 14 G HA3 0.907 4.867 3.960 -0.000 0.000 0.298 14 G C -2.011 172.664 174.900 -0.376 0.000 1.336 14 G CA -0.826 43.815 45.100 -0.765 0.000 0.953 14 G HN 1.024 nan 8.290 nan 0.000 0.482 15 A N 0.196 122.995 122.820 -0.034 0.000 2.386 15 A HA 0.771 5.091 4.320 -0.000 0.000 0.311 15 A C 1.012 178.789 177.584 0.321 0.000 1.068 15 A CA 0.307 52.438 52.037 0.156 0.000 0.743 15 A CB 1.578 20.610 19.000 0.053 0.000 1.258 15 A HN 1.608 nan 8.150 nan 0.000 0.429 16 S N 0.979 116.890 115.700 0.351 0.000 2.341 16 S HA -0.132 4.338 4.470 -0.000 0.000 0.204 16 S C 1.599 176.264 174.600 0.107 0.000 1.038 16 S CA 1.264 59.549 58.200 0.141 0.000 1.013 16 S CB -1.011 62.219 63.200 0.050 0.000 0.994 16 S HN 0.854 nan 8.310 nan 0.000 0.430 17 E N 1.650 121.900 120.200 0.083 0.000 2.136 17 E HA -0.257 4.093 4.350 -0.000 0.000 0.208 17 E C 0.250 176.888 176.600 0.063 0.000 1.035 17 E CA 1.551 57.986 56.400 0.058 0.000 0.838 17 E CB -0.319 29.399 29.700 0.030 0.000 0.748 17 E HN 0.731 nan 8.360 nan 0.000 0.459 18 Q N 1.493 121.335 119.800 0.071 0.000 2.296 18 Q HA 0.245 4.585 4.340 -0.000 0.000 0.262 18 Q C -0.335 175.732 176.000 0.110 0.000 0.981 18 Q CA 0.263 56.112 55.803 0.076 0.000 0.905 18 Q CB 1.760 30.535 28.738 0.062 0.000 1.186 18 Q HN 0.153 nan 8.270 nan 0.000 0.399 19 D N 0.649 121.106 120.400 0.094 0.000 3.087 19 D HA -0.025 4.615 4.640 -0.000 0.000 0.308 19 D C -0.886 175.452 176.300 0.063 0.000 1.218 19 D CA -0.565 53.488 54.000 0.089 0.000 0.696 19 D CB -0.007 40.844 40.800 0.086 0.000 1.295 19 D HN 0.436 nan 8.370 nan 0.000 0.467 20 L N 0.103 121.357 121.223 0.051 0.000 3.888 20 L HA 0.379 4.719 4.340 -0.000 0.000 0.369 20 L C -0.040 176.857 176.870 0.045 0.000 1.200 20 L CA 1.225 56.091 54.840 0.044 0.000 1.268 20 L CB 0.764 42.845 42.059 0.037 0.000 1.573 20 L HN 0.617 nan 8.230 nan 0.000 0.632 21 G N 1.627 110.455 108.800 0.048 0.000 4.101 21 G HA2 0.432 4.392 3.960 -0.000 0.000 0.262 21 G HA3 0.432 4.392 3.960 -0.000 0.000 0.262 21 G C 0.020 174.965 174.900 0.075 0.000 1.181 21 G CA 0.182 45.316 45.100 0.057 0.000 0.640 21 G HN 0.295 nan 8.290 nan 0.000 0.467 22 L N -1.293 120.010 121.223 0.134 0.000 0.858 22 L HA -0.160 4.180 4.340 -0.000 0.000 0.360 22 L C 0.337 177.250 176.870 0.072 0.000 1.107 22 L CA 0.529 55.486 54.840 0.196 0.000 1.217 22 L CB -1.140 41.065 42.059 0.244 0.000 0.131 22 L HN 1.957 nan 8.230 nan 0.000 0.169 23 S N -0.303 115.393 115.700 -0.007 0.000 3.388 23 S HA -0.106 4.364 4.470 -0.000 0.000 0.569 23 S C 0.131 174.778 174.600 0.079 0.000 0.676 23 S CA 0.611 58.831 58.200 0.033 0.000 1.373 23 S CB -0.959 62.298 63.200 0.095 0.000 1.106 23 S HN 0.802 nan 8.310 nan 0.000 0.833 24 L N 4.334 125.688 121.223 0.219 0.000 2.808 24 L HA 0.440 4.780 4.340 -0.000 0.000 0.246 24 L C 0.096 177.008 176.870 0.070 0.000 1.153 24 L CA -0.254 54.641 54.840 0.090 0.000 0.956 24 L CB 0.168 42.270 42.059 0.072 0.000 1.270 24 L HN 0.497 nan 8.230 nan 0.000 0.528 25 F N -0.015 120.058 119.950 0.205 0.000 2.470 25 F HA 0.488 5.015 4.527 -0.000 0.000 0.329 25 F C 0.509 176.479 175.800 0.283 0.000 1.072 25 F CA -1.031 57.157 58.000 0.315 0.000 0.989 25 F CB 1.185 40.426 39.000 0.402 0.000 1.193 25 F HN -0.158 nan 8.300 nan 0.000 0.481 26 E N 0.609 121.041 120.200 0.387 0.000 2.244 26 E HA 0.817 5.167 4.350 -0.000 0.000 0.266 26 E C -1.136 175.497 176.600 0.055 0.000 0.914 26 E CA -1.077 55.367 56.400 0.073 0.000 0.794 26 E CB 2.374 32.050 29.700 -0.040 0.000 1.210 26 E HN 0.689 nan 8.360 nan 0.000 0.414 27 A N 2.326 125.033 122.820 -0.189 0.000 2.515 27 A HA 0.773 5.093 4.320 -0.000 0.000 0.296 27 A C -1.552 175.784 177.584 -0.415 0.000 1.094 27 A CA -0.625 51.171 52.037 -0.402 0.000 0.718 27 A CB 1.048 19.674 19.000 -0.623 0.000 1.307 27 A HN 0.494 nan 8.150 nan 0.000 0.408 28 L N 0.847 121.822 121.223 -0.414 0.000 2.410 28 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 28 L C 0.347 176.847 176.870 -0.618 0.000 0.983 28 L CA -0.672 53.929 54.840 -0.399 0.000 0.822 28 L CB 2.493 44.406 42.059 -0.243 0.000 1.285 28 L HN 0.879 nan 8.230 nan 0.000 0.409 29 G N 1.652 109.907 108.800 -0.908 0.000 2.417 29 G HA2 0.636 4.596 3.960 -0.000 0.000 0.320 29 G HA3 0.636 4.596 3.960 -0.000 0.000 0.320 29 G C -1.682 172.375 174.900 -1.406 0.000 1.204 29 G CA -0.190 44.118 45.100 -1.319 0.000 0.923 29 G HN 0.363 nan 8.290 nan 0.000 0.466 30 Y N 1.049 120.884 120.300 -0.775 0.000 2.391 30 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 30 Y C -0.186 175.764 175.900 0.085 0.000 0.965 30 Y CA -0.950 56.970 58.100 -0.301 0.000 1.067 30 Y CB 2.783 40.928 38.460 -0.524 0.000 1.199 30 Y HN 0.446 nan 8.280 nan 0.000 0.450 31 V N 4.326 124.570 119.914 0.550 0.000 2.409 31 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 31 V C -0.536 175.765 176.094 0.344 0.000 1.020 31 V CA -0.604 61.940 62.300 0.407 0.000 0.848 31 V CB 1.026 33.038 31.823 0.315 0.000 0.990 31 V HN 0.923 nan 8.190 nan 0.000 0.430 32 D N 4.940 125.516 120.400 0.292 0.000 2.697 32 D HA -0.173 4.467 4.640 -0.000 0.000 0.235 32 D C 0.346 176.771 176.300 0.209 0.000 1.167 32 D CA 1.387 55.525 54.000 0.230 0.000 0.656 32 D CB -0.690 40.227 40.800 0.195 0.000 1.025 32 D HN 0.986 nan 8.370 nan 0.000 0.419 33 D N -0.663 119.899 120.400 0.269 0.000 2.751 33 D HA -0.228 4.412 4.640 -0.000 0.000 0.233 33 D C 0.034 176.507 176.300 0.287 0.000 1.149 33 D CA 0.900 55.020 54.000 0.201 0.000 0.682 33 D CB -0.467 40.345 40.800 0.021 0.000 1.068 33 D HN 0.513 nan 8.370 nan 0.000 0.429 34 Q N 0.401 120.463 119.800 0.437 0.000 2.394 34 Q HA 0.313 4.653 4.340 -0.000 0.000 0.261 34 Q C 0.015 176.302 176.000 0.478 0.000 1.023 34 Q CA -0.563 55.524 55.803 0.472 0.000 0.720 34 Q CB 1.682 30.698 28.738 0.463 0.000 1.241 34 Q HN 0.379 nan 8.270 nan 0.000 0.483 35 L N 5.069 126.500 121.223 0.347 0.000 2.615 35 L HA -0.067 4.273 4.340 -0.000 0.000 0.271 35 L C 0.213 177.110 176.870 0.045 0.000 1.183 35 L CA 0.628 55.375 54.840 -0.156 0.000 0.933 35 L CB -0.000 41.956 42.059 -0.171 0.000 1.199 35 L HN 0.661 nan 8.230 nan 0.000 0.487 36 F N 4.311 124.204 119.950 -0.094 0.000 2.784 36 F HA 0.452 4.979 4.527 -0.000 0.000 0.323 36 F C -0.348 175.450 175.800 -0.003 0.000 1.085 36 F CA -0.416 57.565 58.000 -0.033 0.000 1.196 36 F CB 0.173 39.158 39.000 -0.026 0.000 1.053 36 F HN 0.149 nan 8.300 nan 0.000 0.578 37 V N 0.829 120.468 119.914 -0.458 0.000 3.120 37 V HA 0.633 4.753 4.120 -0.000 0.000 0.303 37 V C -2.370 173.649 176.094 -0.125 0.000 1.238 37 V CA -1.039 61.157 62.300 -0.173 0.000 1.008 37 V CB 2.481 34.143 31.823 -0.269 0.000 1.064 37 V HN 0.184 nan 8.190 nan 0.000 0.434 38 F N 6.336 126.229 119.950 -0.095 0.000 2.617 38 F HA 0.581 5.108 4.527 -0.000 0.000 0.325 38 F C -1.793 174.049 175.800 0.070 0.000 1.179 38 F CA -0.701 57.260 58.000 -0.065 0.000 0.965 38 F CB 1.598 40.561 39.000 -0.062 0.000 1.232 38 F HN 0.646 nan 8.300 nan 0.000 0.461 39 Y N 7.133 126.987 120.300 -0.744 0.000 2.454 39 Y HA 0.367 4.917 4.550 -0.000 0.000 0.345 39 Y C -0.329 175.127 175.900 -0.741 0.000 0.970 39 Y CA -1.218 56.584 58.100 -0.497 0.000 1.204 39 Y CB 0.081 38.371 38.460 -0.283 0.000 1.122 39 Y HN 0.699 nan 8.280 nan 0.000 0.514 40 D N 1.773 121.783 120.400 -0.651 0.000 2.423 40 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 40 D C 0.460 176.556 176.300 -0.341 0.000 1.174 40 D CA 0.114 53.890 54.000 -0.374 0.000 1.008 40 D CB 0.647 41.540 40.800 0.156 0.000 1.101 40 D HN 0.596 nan 8.370 nan 0.000 0.516 41 H N -0.598 118.347 119.070 -0.207 0.000 2.266 41 H HA 0.155 4.711 4.556 -0.000 0.000 0.308 41 H C 0.033 175.304 175.328 -0.094 0.000 1.057 41 H CA 1.013 56.971 56.048 -0.149 0.000 1.330 41 H CB -0.210 29.521 29.762 -0.052 0.000 1.400 41 H HN 0.499 nan 8.280 nan 0.000 0.503 42 E N 0.733 120.992 120.200 0.099 0.000 2.344 42 E HA 0.182 4.532 4.350 -0.000 0.000 0.270 42 E C 0.105 176.719 176.600 0.025 0.000 1.021 42 E CA 0.534 56.965 56.400 0.051 0.000 0.887 42 E CB 0.542 30.282 29.700 0.068 0.000 0.997 42 E HN 0.458 nan 8.360 nan 0.000 0.429 43 S N 3.066 118.775 115.700 0.016 0.000 3.667 43 S HA -0.247 4.223 4.470 -0.000 0.000 0.405 43 S C -0.124 174.484 174.600 0.013 0.000 0.913 43 S CA -0.077 58.138 58.200 0.025 0.000 1.288 43 S CB -1.024 62.201 63.200 0.042 0.000 0.905 43 S HN 0.544 nan 8.310 nan 0.000 0.550 44 R N 1.574 122.061 120.500 -0.021 0.000 4.375 44 R HA -0.088 4.252 4.340 -0.000 0.000 0.207 44 R C 1.105 177.477 176.300 0.121 0.000 0.768 44 R CA 1.387 57.456 56.100 -0.052 0.000 0.936 44 R CB -1.297 29.028 30.300 0.042 0.000 0.967 44 R HN 0.952 nan 8.270 nan 0.000 0.358 45 R N -1.814 118.746 120.500 0.100 0.000 2.854 45 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 45 R C -0.853 175.600 176.300 0.255 0.000 0.994 45 R CA -1.028 55.189 56.100 0.196 0.000 0.945 45 R CB 1.319 31.709 30.300 0.150 0.000 1.194 45 R HN -0.075 nan 8.270 nan 0.000 0.476 46 V N 2.429 122.505 119.914 0.270 0.000 2.304 46 V HA 0.188 4.308 4.120 -0.000 0.000 0.262 46 V C -0.170 176.202 176.094 0.464 0.000 1.061 46 V CA -0.406 62.050 62.300 0.261 0.000 0.872 46 V CB 0.343 32.167 31.823 0.001 0.000 1.077 46 V HN 0.729 nan 8.190 nan 0.000 0.480 47 E N 7.070 127.511 120.200 0.401 0.000 2.283 47 E HA 0.436 4.785 4.350 -0.000 0.000 0.271 47 E C -2.432 174.436 176.600 0.446 0.000 1.031 47 E CA -1.860 54.771 56.400 0.385 0.000 0.868 47 E CB 1.535 31.386 29.700 0.252 0.000 1.094 47 E HN 0.414 nan 8.360 nan 0.000 0.401 48 P HA 0.278 nan 4.420 nan 0.000 0.281 48 P C -0.876 176.496 177.300 0.121 0.000 1.264 48 P CA -0.666 62.588 63.100 0.257 0.000 0.824 48 P CB 1.041 32.689 31.700 -0.086 0.000 1.092 49 R N 0.187 120.746 120.500 0.098 0.000 2.538 49 R HA 0.550 4.890 4.340 -0.000 0.000 0.292 49 R C -0.773 175.560 176.300 0.054 0.000 1.008 49 R CA -0.264 55.865 56.100 0.049 0.000 0.896 49 R CB 1.047 31.362 30.300 0.025 0.000 1.187 49 R HN 0.657 nan 8.270 nan 0.000 0.440 50 T N 2.472 117.056 114.554 0.050 0.000 0.551 50 T HA -0.081 4.269 4.350 -0.000 0.000 0.773 50 T C -1.706 173.001 174.700 0.012 0.000 0.992 50 T CA -0.336 61.823 62.100 0.099 0.000 4.071 50 T CB -0.407 68.616 68.868 0.258 0.000 2.299 50 T HN 0.437 nan 8.240 nan 0.000 0.397 51 P HA -0.135 nan 4.420 nan 0.000 0.218 51 P C 1.909 179.229 177.300 0.034 0.000 1.148 51 P CA 1.903 65.018 63.100 0.024 0.000 0.822 51 P CB -0.273 31.458 31.700 0.051 0.000 0.784 52 W N 2.038 123.336 121.300 -0.003 0.000 2.611 52 W HA 0.005 4.665 4.660 -0.000 0.000 0.251 52 W C 1.239 177.757 176.519 -0.001 0.000 1.265 52 W CA 1.190 58.531 57.345 -0.007 0.000 1.295 52 W CB -1.320 28.137 29.460 -0.005 0.000 1.129 52 W HN -0.098 nan 8.180 nan 0.000 0.630 53 V N -0.962 118.479 119.914 -0.790 0.000 2.922 53 V HA 0.136 4.256 4.120 -0.000 0.000 0.242 53 V C 2.003 177.856 176.094 -0.401 0.000 1.094 53 V CA 1.405 63.238 62.300 -0.778 0.000 1.106 53 V CB -0.475 30.888 31.823 -0.766 0.000 0.799 53 V HN 0.073 nan 8.190 nan 0.000 0.474 54 S N 0.806 116.312 115.700 -0.323 0.000 2.786 54 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 54 S C 1.387 175.841 174.600 -0.244 0.000 0.956 54 S CA 0.947 58.955 58.200 -0.320 0.000 0.961 54 S CB -0.629 62.438 63.200 -0.222 0.000 0.784 54 S HN 1.034 nan 8.310 nan 0.000 0.519 55 S N -0.129 115.453 115.700 -0.198 0.000 3.718 55 S HA 0.242 4.712 4.470 -0.000 0.000 0.238 55 S C 1.359 175.909 174.600 -0.084 0.000 1.136 55 S CA -0.533 57.595 58.200 -0.120 0.000 0.950 55 S CB -0.393 62.770 63.200 -0.061 0.000 1.096 55 S HN 0.371 nan 8.310 nan 0.000 0.467 56 R N 0.931 121.400 120.500 -0.051 0.000 2.148 56 R HA 0.297 4.637 4.340 -0.000 0.000 0.227 56 R C 0.139 176.428 176.300 -0.019 0.000 1.103 56 R CA 0.741 56.847 56.100 0.009 0.000 0.983 56 R CB -0.424 29.957 30.300 0.135 0.000 0.874 56 R HN 0.469 nan 8.270 nan 0.000 0.451 57 I N 2.781 123.298 120.570 -0.089 0.000 2.517 57 I HA -0.056 4.114 4.170 -0.000 0.000 0.285 57 I C 0.773 176.887 176.117 -0.004 0.000 1.106 57 I CA -0.170 61.111 61.300 -0.033 0.000 1.402 57 I CB 0.810 38.818 38.000 0.013 0.000 1.399 57 I HN 0.155 nan 8.210 nan 0.000 0.535 58 S N 3.719 119.439 115.700 0.034 0.000 2.576 58 S HA -0.021 4.449 4.470 -0.000 0.000 0.272 58 S C 1.265 175.907 174.600 0.070 0.000 1.352 58 S CA -0.348 57.873 58.200 0.035 0.000 1.021 58 S CB 1.458 64.681 63.200 0.039 0.000 0.887 58 S HN 0.699 nan 8.310 nan 0.000 0.542 59 S N 0.384 116.110 115.700 0.045 0.000 2.400 59 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 59 S C 1.864 176.532 174.600 0.114 0.000 1.025 59 S CA 1.612 59.855 58.200 0.071 0.000 0.993 59 S CB -0.645 62.574 63.200 0.031 0.000 0.808 59 S HN 0.830 nan 8.310 nan 0.000 0.478 60 Q N 0.141 119.988 119.800 0.078 0.000 1.967 60 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 60 Q C 2.252 178.300 176.000 0.080 0.000 0.985 60 Q CA 1.674 57.515 55.803 0.063 0.000 0.839 60 Q CB -0.310 28.451 28.738 0.039 0.000 0.906 60 Q HN 0.554 nan 8.270 nan 0.000 0.423 61 M N -0.458 119.197 119.600 0.092 0.000 2.144 61 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 61 M C 2.008 178.385 176.300 0.127 0.000 1.067 61 M CA 1.571 56.926 55.300 0.093 0.000 1.095 61 M CB -0.505 32.154 32.600 0.099 0.000 1.365 61 M HN 0.526 nan 8.290 nan 0.000 0.406 62 W N 0.642 121.935 121.300 -0.011 0.000 2.388 62 W HA -0.214 4.446 4.660 -0.000 0.000 0.294 62 W C 1.985 178.497 176.519 -0.012 0.000 1.212 62 W CA 1.066 58.410 57.345 -0.003 0.000 1.271 62 W CB -0.177 29.277 29.460 -0.010 0.000 1.126 62 W HN 0.196 nan 8.180 nan 0.000 0.535 63 L N 1.620 122.899 121.223 0.092 0.000 1.994 63 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 63 L C 2.692 179.488 176.870 -0.123 0.000 1.071 63 L CA 2.070 56.901 54.840 -0.014 0.000 0.745 63 L CB -1.151 40.917 42.059 0.016 0.000 0.892 63 L HN -0.110 nan 8.230 nan 0.000 0.431 64 Q N -0.532 119.210 119.800 -0.096 0.000 2.112 64 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 64 Q C 2.310 178.181 176.000 -0.215 0.000 0.987 64 Q CA 2.103 57.825 55.803 -0.135 0.000 0.858 64 Q CB -1.016 27.678 28.738 -0.072 0.000 0.905 64 Q HN 0.509 nan 8.270 nan 0.000 0.420 65 L N 0.691 121.776 121.223 -0.230 0.000 2.017 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 65 L C 2.264 178.878 176.870 -0.427 0.000 1.073 65 L CA 1.711 56.369 54.840 -0.304 0.000 0.745 65 L CB -0.633 41.194 42.059 -0.387 0.000 0.894 65 L HN 0.029 nan 8.230 nan 0.000 0.432 66 S N -0.732 114.669 115.700 -0.499 0.000 2.359 66 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 66 S C 1.845 176.215 174.600 -0.383 0.000 1.035 66 S CA 1.682 59.625 58.200 -0.428 0.000 1.018 66 S CB -0.323 62.696 63.200 -0.302 0.000 0.876 66 S HN 0.568 nan 8.310 nan 0.000 0.448 67 Q N 0.744 120.340 119.800 -0.340 0.000 2.050 67 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 67 Q C 2.495 178.197 176.000 -0.496 0.000 0.980 67 Q CA 1.591 57.177 55.803 -0.361 0.000 0.840 67 Q CB -0.324 28.240 28.738 -0.289 0.000 0.898 67 Q HN 0.403 nan 8.270 nan 0.000 0.424 68 S N 1.103 116.460 115.700 -0.572 0.000 2.387 68 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 68 S C 1.955 176.041 174.600 -0.856 0.000 1.035 68 S CA 1.049 58.687 58.200 -0.937 0.000 1.014 68 S CB -0.245 62.349 63.200 -1.010 0.000 0.836 68 S HN 0.261 nan 8.310 nan 0.000 0.466 69 L N 0.966 121.896 121.223 -0.490 0.000 2.044 69 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 69 L C 2.454 179.005 176.870 -0.531 0.000 1.075 69 L CA 1.153 55.813 54.840 -0.300 0.000 0.747 69 L CB -0.461 41.335 42.059 -0.439 0.000 0.903 69 L HN 0.239 nan 8.230 nan 0.000 0.435 70 K N 0.163 120.163 120.400 -0.666 0.000 2.097 70 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 70 K C 2.133 178.467 176.600 -0.444 0.000 1.049 70 K CA 1.283 57.228 56.287 -0.570 0.000 0.933 70 K CB -0.452 31.791 32.500 -0.429 0.000 0.717 70 K HN 0.387 nan 8.250 nan 0.000 0.442 71 G N 1.236 109.734 108.800 -0.503 0.000 2.433 71 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 71 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 71 G C 1.066 175.700 174.900 -0.442 0.000 1.186 71 G CA 0.424 45.220 45.100 -0.506 0.000 0.779 71 G HN 0.264 nan 8.290 nan 0.000 0.543 72 W N 1.345 122.299 121.300 -0.577 0.000 2.350 72 W HA -0.062 4.598 4.660 -0.000 0.000 0.289 72 W C 2.209 178.252 176.519 -0.793 0.000 1.215 72 W CA 1.214 57.988 57.345 -0.951 0.000 1.236 72 W CB -0.743 28.152 29.460 -0.941 0.000 1.130 72 W HN 0.282 nan 8.180 nan 0.000 0.541 73 D N -0.827 119.530 120.400 -0.071 0.000 2.087 73 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 73 D C 1.895 178.214 176.300 0.032 0.000 0.993 73 D CA 1.984 56.067 54.000 0.138 0.000 0.828 73 D CB -0.472 40.561 40.800 0.390 0.000 0.968 73 D HN 0.033 nan 8.370 nan 0.000 0.448 74 H N -0.066 118.913 119.070 -0.152 0.000 2.319 74 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 74 H C 2.062 177.243 175.328 -0.245 0.000 1.097 74 H CA 1.684 57.635 56.048 -0.162 0.000 1.285 74 H CB -0.722 28.956 29.762 -0.139 0.000 1.368 74 H HN 0.290 nan 8.280 nan 0.000 0.495 75 M N -0.536 118.925 119.600 -0.233 0.000 2.117 75 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 75 M C 1.419 177.533 176.300 -0.311 0.000 1.065 75 M CA 1.813 56.911 55.300 -0.336 0.000 1.114 75 M CB -0.250 32.055 32.600 -0.492 0.000 1.361 75 M HN 0.204 nan 8.290 nan 0.000 0.408 76 F N -0.058 119.683 119.950 -0.349 0.000 2.259 76 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 76 F C 2.283 177.839 175.800 -0.405 0.000 1.088 76 F CA 1.010 58.688 58.000 -0.537 0.000 1.358 76 F CB -0.519 37.732 39.000 -1.247 0.000 1.040 76 F HN 0.182 nan 8.300 nan 0.000 0.505 77 T N -0.082 114.361 114.554 -0.186 0.000 2.788 77 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 77 T C 2.136 176.523 174.700 -0.522 0.000 1.044 77 T CA 1.091 63.093 62.100 -0.164 0.000 1.139 77 T CB -0.423 68.190 68.868 -0.424 0.000 0.867 77 T HN 0.021 nan 8.240 nan 0.000 0.454 78 V N 1.886 121.639 119.914 -0.269 0.000 2.270 78 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 78 V C 2.367 178.567 176.094 0.177 0.000 1.043 78 V CA 1.781 64.097 62.300 0.028 0.000 1.014 78 V CB -0.557 31.302 31.823 0.059 0.000 0.645 78 V HN 0.395 nan 8.190 nan 0.000 0.447 79 D N -0.359 120.146 120.400 0.176 0.000 2.133 79 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 79 D C 1.897 178.426 176.300 0.381 0.000 0.997 79 D CA 1.225 55.411 54.000 0.311 0.000 0.840 79 D CB -0.367 40.667 40.800 0.390 0.000 0.947 79 D HN 0.380 nan 8.370 nan 0.000 0.452 80 F N 0.770 120.844 119.950 0.207 0.000 2.102 80 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 80 F C 1.887 177.812 175.800 0.208 0.000 1.105 80 F CA 0.943 59.078 58.000 0.225 0.000 1.239 80 F CB -0.765 38.428 39.000 0.321 0.000 0.991 80 F HN 0.038 nan 8.300 nan 0.000 0.474 81 W N 0.891 122.287 121.300 0.160 0.000 2.338 81 W HA -0.173 4.487 4.660 -0.000 0.000 0.304 81 W C 2.598 179.114 176.519 -0.005 0.000 1.212 81 W CA 2.022 59.350 57.345 -0.027 0.000 1.264 81 W CB -1.816 27.641 29.460 -0.005 0.000 1.142 81 W HN -0.009 nan 8.180 nan 0.000 0.512 82 T N 1.203 115.936 114.554 0.299 0.000 2.622 82 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 82 T C 1.949 176.678 174.700 0.048 0.000 1.047 82 T CA 2.026 64.222 62.100 0.160 0.000 1.159 82 T CB -0.594 68.389 68.868 0.192 0.000 0.863 82 T HN -0.002 nan 8.240 nan 0.000 0.422 83 I N 0.443 121.019 120.570 0.010 0.000 2.208 83 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 83 I C 2.589 178.519 176.117 -0.311 0.000 1.097 83 I CA 1.419 62.599 61.300 -0.199 0.000 1.363 83 I CB -0.357 37.431 38.000 -0.354 0.000 1.051 83 I HN 0.272 nan 8.210 nan 0.000 0.413 84 M N -0.143 119.352 119.600 -0.175 0.000 2.080 84 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 84 M C 2.389 178.653 176.300 -0.059 0.000 1.068 84 M CA 1.752 56.984 55.300 -0.113 0.000 1.109 84 M CB -0.440 32.160 32.600 0.000 0.000 1.342 84 M HN 0.168 nan 8.290 nan 0.000 0.405 85 E N 0.536 120.727 120.200 -0.015 0.000 2.160 85 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 85 E C 1.087 177.671 176.600 -0.027 0.000 0.991 85 E CA 1.122 57.515 56.400 -0.012 0.000 0.810 85 E CB -0.236 29.463 29.700 -0.002 0.000 0.742 85 E HN 0.461 nan 8.360 nan 0.000 0.466 86 N N 0.002 118.693 118.700 -0.015 0.000 2.521 86 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 86 N C 0.344 175.827 175.510 -0.043 0.000 1.146 86 N CA 0.491 53.529 53.050 -0.021 0.000 0.893 86 N CB -0.093 38.376 38.487 -0.029 0.000 0.975 86 N HN 0.252 nan 8.380 nan 0.000 0.451 87 H N -0.488 118.406 119.070 -0.293 0.000 2.893 87 H HA 0.299 4.855 4.556 -0.000 0.000 0.270 87 H C 0.037 175.046 175.328 -0.531 0.000 1.095 87 H CA -0.315 55.429 56.048 -0.506 0.000 1.186 87 H CB 0.340 29.529 29.762 -0.954 0.000 1.562 87 H HN -0.023 nan 8.280 nan 0.000 0.536 88 N N 0.853 119.462 118.700 -0.151 0.000 2.741 88 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 88 N C -0.852 174.686 175.510 0.047 0.000 1.112 88 N CA 0.724 53.743 53.050 -0.050 0.000 0.750 88 N CB -1.677 36.793 38.487 -0.028 0.000 1.119 88 N HN 0.638 nan 8.380 nan 0.000 0.561 89 H N -0.783 118.329 119.070 0.070 0.000 2.511 89 H HA 0.458 5.014 4.556 -0.000 0.000 0.346 89 H C 1.275 176.637 175.328 0.056 0.000 1.128 89 H CA 0.336 56.423 56.048 0.065 0.000 1.342 89 H CB 1.230 30.897 29.762 -0.158 0.000 1.470 89 H HN 0.346 nan 8.280 nan 0.000 0.546 90 S N 0.969 116.813 115.700 0.240 0.000 5.323 90 S HA -0.049 4.421 4.470 -0.000 0.000 0.152 90 S C 0.800 175.470 174.600 0.117 0.000 1.116 90 S CA -0.685 57.594 58.200 0.131 0.000 1.363 90 S CB -0.068 63.174 63.200 0.071 0.000 1.891 90 S HN 0.446 nan 8.310 nan 0.000 0.543 91 K N 1.862 122.323 120.400 0.103 0.000 2.569 91 K HA 0.285 4.605 4.320 -0.000 0.000 0.193 91 K C -0.116 176.523 176.600 0.065 0.000 1.026 91 K CA 0.436 56.764 56.287 0.068 0.000 1.093 91 K CB 0.030 32.562 32.500 0.053 0.000 0.849 91 K HN 0.418 nan 8.250 nan 0.000 0.509 92 E N 0.524 120.791 120.200 0.111 0.000 2.222 92 E HA 0.247 4.597 4.350 -0.000 0.000 0.267 92 E C -0.700 175.885 176.600 -0.025 0.000 0.963 92 E CA -0.435 55.975 56.400 0.017 0.000 0.837 92 E CB 1.982 31.744 29.700 0.104 0.000 1.183 92 E HN -0.170 nan 8.360 nan 0.000 0.403 93 S N 1.532 117.088 115.700 -0.240 0.000 2.438 93 S HA 0.398 4.868 4.470 -0.000 0.000 0.316 93 S C -0.373 173.997 174.600 -0.384 0.000 1.084 93 S CA -0.629 57.475 58.200 -0.160 0.000 1.107 93 S CB 0.468 63.602 63.200 -0.110 0.000 0.981 93 S HN 0.319 nan 8.310 nan 0.000 0.466 94 H N 0.893 119.986 119.070 0.039 0.000 2.927 94 H HA 0.700 5.256 4.556 -0.000 0.000 0.316 94 H C -0.071 175.341 175.328 0.141 0.000 1.403 94 H CA -0.731 55.320 56.048 0.005 0.000 1.288 94 H CB 1.843 31.619 29.762 0.023 0.000 1.944 94 H HN 0.631 nan 8.280 nan 0.000 0.629 95 T N -0.576 114.041 114.554 0.106 0.000 2.916 95 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 95 T C -1.331 173.189 174.700 -0.300 0.000 1.119 95 T CA -0.846 61.197 62.100 -0.094 0.000 1.008 95 T CB 1.791 70.584 68.868 -0.124 0.000 1.129 95 T HN 0.257 nan 8.240 nan 0.000 0.480 96 L N 1.560 122.381 121.223 -0.670 0.000 2.386 96 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 96 L C -1.059 175.704 176.870 -0.178 0.000 0.993 96 L CA -0.292 54.287 54.840 -0.434 0.000 0.819 96 L CB 2.116 43.718 42.059 -0.762 0.000 1.294 96 L HN 0.918 nan 8.230 nan 0.000 0.414 97 Q N 3.510 123.301 119.800 -0.015 0.000 2.359 97 Q HA 0.805 5.145 4.340 -0.000 0.000 0.274 97 Q C -1.689 174.270 176.000 -0.068 0.000 1.074 97 Q CA -0.951 54.857 55.803 0.009 0.000 0.810 97 Q CB 3.149 31.888 28.738 0.002 0.000 1.342 97 Q HN 0.462 nan 8.270 nan 0.000 0.427 98 V N 2.286 122.100 119.914 -0.168 0.000 2.841 98 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 98 V C -0.935 175.033 176.094 -0.211 0.000 1.090 98 V CA -0.781 61.247 62.300 -0.454 0.000 0.930 98 V CB 2.287 33.332 31.823 -1.297 0.000 1.014 98 V HN 0.756 nan 8.190 nan 0.000 0.425 99 I N 5.786 126.243 120.570 -0.189 0.000 2.533 99 I HA 0.770 4.940 4.170 -0.000 0.000 0.290 99 I C -1.749 174.313 176.117 -0.092 0.000 1.056 99 I CA -0.807 60.485 61.300 -0.014 0.000 1.057 99 I CB 1.715 39.790 38.000 0.124 0.000 1.240 99 I HN 0.730 nan 8.210 nan 0.000 0.423 100 L N 6.047 127.171 121.223 -0.165 0.000 2.466 100 L HA 1.133 5.473 4.340 -0.000 0.000 0.258 100 L C -0.658 176.006 176.870 -0.343 0.000 0.973 100 L CA -0.118 54.485 54.840 -0.394 0.000 0.826 100 L CB 1.613 43.090 42.059 -0.970 0.000 1.372 100 L HN 0.710 nan 8.230 nan 0.000 0.409 101 G N -0.154 108.193 108.800 -0.756 0.000 2.340 101 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 101 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 101 G C -1.469 173.039 174.900 -0.654 0.000 1.291 101 G CA -0.110 44.692 45.100 -0.496 0.000 0.841 101 G HN 1.472 nan 8.290 nan 0.000 0.500 102 c N -1.405 117.104 118.600 -0.151 0.000 2.898 102 c HA 0.915 5.485 4.570 -0.000 0.000 0.304 102 c C -0.605 173.604 174.090 0.198 0.000 1.237 102 c CA -0.999 55.351 56.329 0.034 0.000 1.529 102 c CB 1.485 44.009 42.510 0.023 0.000 2.021 102 c HN 1.018 nan 8.230 nan 0.000 0.474 103 E N 1.522 121.851 120.200 0.215 0.000 2.216 103 E HA 0.499 4.849 4.350 -0.000 0.000 0.260 103 E C -1.368 175.301 176.600 0.115 0.000 0.880 103 E CA -0.355 56.151 56.400 0.177 0.000 0.765 103 E CB 1.426 31.226 29.700 0.166 0.000 1.174 103 E HN 0.839 nan 8.360 nan 0.000 0.417 104 M N 4.122 123.787 119.600 0.108 0.000 2.180 104 M HA 0.242 4.722 4.480 -0.000 0.000 0.350 104 M C -0.582 175.743 176.300 0.041 0.000 1.125 104 M CA -0.627 54.723 55.300 0.084 0.000 1.031 104 M CB 1.043 33.712 32.600 0.115 0.000 1.623 104 M HN 0.455 nan 8.290 nan 0.000 0.451 105 Q N 2.302 122.116 119.800 0.023 0.000 2.318 105 Q HA 0.213 4.553 4.340 -0.000 0.000 0.222 105 Q C 1.165 177.159 176.000 -0.010 0.000 1.003 105 Q CA 0.637 56.435 55.803 -0.009 0.000 0.936 105 Q CB 0.513 29.249 28.738 -0.004 0.000 1.204 105 Q HN 0.881 nan 8.270 nan 0.000 0.524 106 E N 1.474 121.655 120.200 -0.031 0.000 2.086 106 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 106 E C 0.954 177.557 176.600 0.005 0.000 1.012 106 E CA 1.995 58.383 56.400 -0.021 0.000 0.812 106 E CB -0.788 28.895 29.700 -0.028 0.000 0.743 106 E HN 0.769 nan 8.360 nan 0.000 0.453 107 D N -0.383 120.019 120.400 0.004 0.000 2.371 107 D HA -0.049 4.591 4.640 -0.000 0.000 0.234 107 D C 0.152 176.463 176.300 0.019 0.000 1.049 107 D CA 0.770 54.776 54.000 0.011 0.000 0.907 107 D CB -0.313 40.491 40.800 0.006 0.000 0.891 107 D HN 0.431 nan 8.370 nan 0.000 0.531 108 N N -0.642 118.074 118.700 0.027 0.000 2.972 108 N HA -0.210 4.530 4.740 -0.000 0.000 0.225 108 N C -0.155 175.375 175.510 0.034 0.000 0.883 108 N CA 1.194 54.266 53.050 0.037 0.000 1.010 108 N CB -1.646 36.862 38.487 0.035 0.000 1.052 108 N HN 0.497 nan 8.380 nan 0.000 0.598 109 S N -0.691 115.024 115.700 0.026 0.000 2.566 109 S HA 0.436 4.906 4.470 -0.000 0.000 0.280 109 S C 0.400 175.021 174.600 0.036 0.000 1.343 109 S CA 0.148 58.364 58.200 0.026 0.000 1.036 109 S CB 1.369 64.581 63.200 0.019 0.000 0.866 109 S HN 0.189 nan 8.310 nan 0.000 0.526 110 T N 1.620 116.197 114.554 0.039 0.000 2.908 110 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 110 T C -0.922 173.815 174.700 0.062 0.000 1.034 110 T CA -0.533 61.599 62.100 0.053 0.000 1.010 110 T CB 1.659 70.556 68.868 0.049 0.000 1.068 110 T HN 0.791 nan 8.240 nan 0.000 0.481 111 E N 0.430 120.685 120.200 0.091 0.000 2.234 111 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 111 E C -0.476 176.235 176.600 0.185 0.000 0.877 111 E CA -0.507 55.965 56.400 0.119 0.000 0.758 111 E CB 1.260 31.028 29.700 0.113 0.000 1.170 111 E HN 0.798 nan 8.360 nan 0.000 0.415 112 G N 2.455 111.369 108.800 0.190 0.000 2.473 112 G HA2 0.643 4.603 3.960 -0.000 0.000 0.321 112 G HA3 0.643 4.603 3.960 -0.000 0.000 0.321 112 G C -1.558 173.552 174.900 0.351 0.000 1.200 112 G CA -0.699 44.523 45.100 0.204 0.000 0.963 112 G HN 0.494 nan 8.290 nan 0.000 0.483 113 Y N -2.018 118.431 120.300 0.249 0.000 2.571 113 Y HA 0.794 5.344 4.550 -0.000 0.000 0.341 113 Y C -1.824 174.317 175.900 0.401 0.000 1.076 113 Y CA -2.550 55.721 58.100 0.284 0.000 1.029 113 Y CB 1.952 40.510 38.460 0.163 0.000 1.308 113 Y HN 0.585 nan 8.280 nan 0.000 0.461 114 W N 3.686 125.215 121.300 0.382 0.000 3.216 114 W HA 0.551 5.211 4.660 -0.000 0.000 0.335 114 W C -2.155 174.549 176.519 0.309 0.000 1.077 114 W CA -1.187 56.321 57.345 0.271 0.000 1.252 114 W CB 2.377 32.023 29.460 0.310 0.000 1.312 114 W HN 0.792 nan 8.180 nan 0.000 0.446 115 K N 4.160 124.800 120.400 0.400 0.000 2.426 115 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 115 K C -1.597 175.079 176.600 0.127 0.000 0.941 115 K CA -0.882 55.621 56.287 0.360 0.000 0.808 115 K CB 3.003 35.661 32.500 0.263 0.000 1.265 115 K HN 0.179 nan 8.250 nan 0.000 0.432 116 Y N -0.548 119.944 120.300 0.319 0.000 2.393 116 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 116 Y C 0.590 176.621 175.900 0.217 0.000 0.988 116 Y CA -0.690 57.553 58.100 0.238 0.000 1.078 116 Y CB 2.374 41.013 38.460 0.299 0.000 1.203 116 Y HN 0.695 nan 8.280 nan 0.000 0.453 117 G N 2.585 111.547 108.800 0.271 0.000 2.660 117 G HA2 0.328 4.288 3.960 -0.000 0.000 0.305 117 G HA3 0.328 4.288 3.960 -0.000 0.000 0.305 117 G C -2.108 172.905 174.900 0.188 0.000 1.329 117 G CA -0.431 44.796 45.100 0.212 0.000 1.000 117 G HN 0.457 nan 8.290 nan 0.000 0.514 118 Y N 2.668 122.975 120.300 0.012 0.000 2.327 118 Y HA 0.270 4.820 4.550 -0.000 0.000 0.336 118 Y C 0.690 176.580 175.900 -0.017 0.000 1.035 118 Y CA -0.744 57.284 58.100 -0.120 0.000 1.165 118 Y CB 0.950 39.123 38.460 -0.479 0.000 1.181 118 Y HN 0.685 nan 8.280 nan 0.000 0.494 119 D N 4.507 124.641 120.400 -0.444 0.000 2.701 119 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 119 D C 1.085 177.313 176.300 -0.120 0.000 1.155 119 D CA 1.732 55.540 54.000 -0.321 0.000 0.649 119 D CB -1.112 39.446 40.800 -0.404 0.000 1.050 119 D HN 1.167 nan 8.370 nan 0.000 0.425 120 G N -0.322 108.442 108.800 -0.059 0.000 2.143 120 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 120 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 120 G C 0.094 175.016 174.900 0.036 0.000 0.991 120 G CA 0.632 45.726 45.100 -0.009 0.000 0.689 120 G HN 0.521 nan 8.290 nan 0.000 0.522 121 Q N -0.309 119.537 119.800 0.076 0.000 2.379 121 Q HA 0.399 4.739 4.340 -0.000 0.000 0.278 121 Q C -1.353 174.760 176.000 0.189 0.000 1.068 121 Q CA -1.237 54.639 55.803 0.122 0.000 0.816 121 Q CB 1.579 30.396 28.738 0.132 0.000 1.387 121 Q HN 0.158 nan 8.270 nan 0.000 0.413 122 D N 1.289 121.795 120.400 0.177 0.000 2.583 122 D HA -0.059 4.581 4.640 -0.000 0.000 0.232 122 D C 0.218 176.696 176.300 0.296 0.000 1.128 122 D CA 1.144 55.271 54.000 0.211 0.000 0.859 122 D CB 0.603 41.497 40.800 0.157 0.000 1.169 122 D HN 0.535 nan 8.370 nan 0.000 0.481 123 H N 1.556 120.743 119.070 0.195 0.000 2.143 123 H HA 0.426 4.982 4.556 -0.000 0.000 0.238 123 H C -0.497 174.903 175.328 0.120 0.000 0.914 123 H CA 0.401 56.553 56.048 0.174 0.000 1.154 123 H CB 0.430 30.316 29.762 0.206 0.000 1.359 123 H HN 0.254 nan 8.280 nan 0.000 0.493 124 L N 1.204 122.582 121.223 0.259 0.000 2.431 124 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 124 L C -1.061 176.092 176.870 0.471 0.000 0.978 124 L CA -0.580 54.394 54.840 0.224 0.000 0.822 124 L CB 2.665 44.763 42.059 0.064 0.000 1.310 124 L HN 0.216 nan 8.230 nan 0.000 0.409 125 E N 2.482 122.936 120.200 0.422 0.000 2.185 125 E HA 0.296 4.646 4.350 -0.000 0.000 0.261 125 E C -1.468 175.403 176.600 0.452 0.000 0.879 125 E CA -0.817 55.842 56.400 0.431 0.000 0.756 125 E CB 1.482 31.328 29.700 0.244 0.000 1.152 125 E HN 0.389 nan 8.360 nan 0.000 0.416 126 F N 4.546 124.705 119.950 0.349 0.000 2.495 126 F HA 0.204 4.731 4.527 -0.000 0.000 0.365 126 F C -0.657 175.084 175.800 -0.097 0.000 1.090 126 F CA -0.753 57.199 58.000 -0.080 0.000 1.235 126 F CB 0.449 39.434 39.000 -0.025 0.000 1.119 126 F HN 0.418 nan 8.300 nan 0.000 0.562 127 C N 9.912 128.602 119.300 -1.016 0.000 2.301 127 C HA 0.265 4.725 4.460 -0.000 0.000 0.313 127 C C -1.134 173.163 174.990 -1.155 0.000 1.121 127 C CA -0.877 57.673 59.018 -0.778 0.000 1.507 127 C CB 0.536 28.034 27.740 -0.404 0.000 1.975 127 C HN 0.691 nan 8.230 nan 0.000 0.425 128 P HA -0.158 nan 4.420 nan 0.000 0.216 128 P C 1.118 178.216 177.300 -0.337 0.000 1.153 128 P CA 1.565 64.266 63.100 -0.664 0.000 0.858 128 P CB 0.169 31.738 31.700 -0.218 0.000 0.789 129 D N -1.638 118.612 120.400 -0.251 0.000 2.350 129 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 129 D C 1.063 177.277 176.300 -0.143 0.000 0.968 129 D CA 1.465 55.377 54.000 -0.148 0.000 0.894 129 D CB -0.264 40.474 40.800 -0.104 0.000 0.909 129 D HN 0.343 nan 8.370 nan 0.000 0.520 130 T N -2.733 111.695 114.554 -0.210 0.000 3.209 130 T HA 0.218 4.568 4.350 -0.000 0.000 0.295 130 T C 1.102 175.698 174.700 -0.172 0.000 0.977 130 T CA -0.380 61.627 62.100 -0.155 0.000 0.922 130 T CB -0.010 68.780 68.868 -0.131 0.000 1.152 130 T HN 0.047 nan 8.240 nan 0.000 0.527 131 L N 2.169 123.245 121.223 -0.244 0.000 3.781 131 L HA -0.236 4.104 4.340 -0.000 0.000 0.426 131 L C -0.422 176.323 176.870 -0.209 0.000 1.197 131 L CA 1.030 55.760 54.840 -0.184 0.000 0.907 131 L CB -2.003 40.031 42.059 -0.041 0.000 1.812 131 L HN 0.692 nan 8.230 nan 0.000 0.956 132 D N -2.834 117.343 120.400 -0.372 0.000 2.744 132 D HA 0.620 5.260 4.640 -0.000 0.000 0.304 132 D C -0.649 175.438 176.300 -0.355 0.000 1.179 132 D CA -0.693 53.187 54.000 -0.200 0.000 1.024 132 D CB 0.776 41.567 40.800 -0.015 0.000 1.453 132 D HN 0.052 nan 8.370 nan 0.000 0.529 133 W N -0.368 120.966 121.300 0.057 0.000 2.882 133 W HA 0.461 5.121 4.660 -0.000 0.000 0.345 133 W C -0.165 176.282 176.519 -0.121 0.000 1.125 133 W CA -0.809 56.566 57.345 0.050 0.000 1.167 133 W CB 2.178 31.706 29.460 0.112 0.000 1.431 133 W HN 0.471 nan 8.180 nan 0.000 0.543 134 R N 1.149 121.712 120.500 0.105 0.000 2.360 134 R HA 0.720 5.060 4.340 -0.000 0.000 0.318 134 R C -0.573 175.654 176.300 -0.123 0.000 0.950 134 R CA -0.626 55.437 56.100 -0.062 0.000 0.837 134 R CB 1.422 31.719 30.300 -0.005 0.000 1.165 134 R HN 0.351 nan 8.270 nan 0.000 0.458 135 A N 2.990 125.581 122.820 -0.382 0.000 2.409 135 A HA 0.445 4.765 4.320 -0.000 0.000 0.267 135 A C 1.122 178.644 177.584 -0.103 0.000 1.127 135 A CA -0.021 51.776 52.037 -0.399 0.000 0.795 135 A CB 0.663 19.137 19.000 -0.877 0.000 1.061 135 A HN 1.004 nan 8.150 nan 0.000 0.502 136 A N 2.326 125.120 122.820 -0.042 0.000 2.167 136 A HA 0.275 4.595 4.320 -0.000 0.000 0.214 136 A C 0.730 178.379 177.584 0.110 0.000 1.151 136 A CA 1.237 53.314 52.037 0.067 0.000 0.735 136 A CB -0.288 18.777 19.000 0.109 0.000 0.802 136 A HN 0.967 nan 8.150 nan 0.000 0.467 137 E N -2.817 117.446 120.200 0.105 0.000 2.407 137 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 137 E C -2.786 173.949 176.600 0.225 0.000 1.012 137 E CA -1.825 54.673 56.400 0.164 0.000 0.800 137 E CB 0.580 30.386 29.700 0.177 0.000 1.276 137 E HN -0.135 nan 8.360 nan 0.000 0.452 138 P HA -0.195 nan 4.420 nan 0.000 0.216 138 P C 0.702 178.093 177.300 0.152 0.000 1.157 138 P CA 1.543 64.748 63.100 0.175 0.000 0.880 138 P CB 0.049 31.764 31.700 0.024 0.000 0.791 139 R N -0.842 119.692 120.500 0.057 0.000 2.328 139 R HA 0.077 4.417 4.340 -0.000 0.000 0.207 139 R C 1.872 178.122 176.300 -0.083 0.000 1.056 139 R CA 0.958 56.998 56.100 -0.100 0.000 1.016 139 R CB -0.605 29.563 30.300 -0.220 0.000 0.872 139 R HN 0.196 nan 8.270 nan 0.000 0.471 140 A N -0.286 122.488 122.820 -0.078 0.000 2.147 140 A HA 0.002 4.322 4.320 -0.000 0.000 0.211 140 A C 1.188 178.577 177.584 -0.325 0.000 1.160 140 A CA -0.210 51.560 52.037 -0.446 0.000 0.781 140 A CB -0.331 18.087 19.000 -0.970 0.000 0.842 140 A HN 0.340 nan 8.150 nan 0.000 0.475 141 W N 0.945 122.106 121.300 -0.232 0.000 2.342 141 W HA -0.072 4.588 4.660 -0.000 0.000 0.297 141 W C -0.810 175.595 176.519 -0.189 0.000 1.213 141 W CA 2.036 59.274 57.345 -0.178 0.000 1.251 141 W CB -1.414 27.976 29.460 -0.117 0.000 1.136 141 W HN 0.321 nan 8.180 nan 0.000 0.526 142 P HA -0.180 nan 4.420 nan 0.000 0.213 142 P C 1.626 178.806 177.300 -0.200 0.000 1.170 142 P CA 2.889 65.950 63.100 -0.066 0.000 0.898 142 P CB -0.374 31.278 31.700 -0.081 0.000 0.787 143 T N -0.196 114.151 114.554 -0.344 0.000 2.759 143 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 143 T C 1.740 175.913 174.700 -0.878 0.000 1.042 143 T CA 1.447 63.132 62.100 -0.693 0.000 1.140 143 T CB -0.558 67.789 68.868 -0.867 0.000 0.864 143 T HN 0.231 nan 8.240 nan 0.000 0.455 144 K N 0.873 120.886 120.400 -0.646 0.000 2.001 144 K HA -0.115 4.205 4.320 -0.000 0.000 0.214 144 K C 2.227 178.674 176.600 -0.256 0.000 1.050 144 K CA 1.404 57.382 56.287 -0.515 0.000 0.934 144 K CB -0.370 31.789 32.500 -0.569 0.000 0.718 144 K HN 0.309 nan 8.250 nan 0.000 0.443 145 L N 0.652 121.786 121.223 -0.149 0.000 2.017 145 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 145 L C 2.736 179.609 176.870 0.005 0.000 1.073 145 L CA 1.681 56.516 54.840 -0.008 0.000 0.745 145 L CB -0.669 41.419 42.059 0.049 0.000 0.894 145 L HN 0.415 nan 8.230 nan 0.000 0.432 146 E N -0.222 119.938 120.200 -0.067 0.000 2.130 146 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 146 E C 2.053 178.741 176.600 0.147 0.000 0.998 146 E CA 1.642 58.044 56.400 0.004 0.000 0.806 146 E CB -0.041 29.624 29.700 -0.059 0.000 0.738 146 E HN 0.445 nan 8.360 nan 0.000 0.459 147 W N 0.791 121.975 121.300 -0.192 0.000 2.523 147 W HA 0.064 4.724 4.660 -0.000 0.000 0.278 147 W C 1.737 178.273 176.519 0.028 0.000 1.236 147 W CA 0.465 57.654 57.345 -0.261 0.000 1.306 147 W CB -0.350 28.626 29.460 -0.807 0.000 1.101 147 W HN 0.183 nan 8.180 nan 0.000 0.577 148 E N -0.026 120.372 120.200 0.329 0.000 2.427 148 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 148 E C 2.104 178.849 176.600 0.241 0.000 1.028 148 E CA 0.406 57.020 56.400 0.357 0.000 0.864 148 E CB 0.118 29.996 29.700 0.296 0.000 0.813 148 E HN 0.004 nan 8.360 nan 0.000 0.514 149 R N 0.114 120.735 120.500 0.202 0.000 2.075 149 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 149 R C 2.020 178.420 176.300 0.166 0.000 1.114 149 R CA 1.201 57.392 56.100 0.153 0.000 0.972 149 R CB -1.137 29.239 30.300 0.125 0.000 0.869 149 R HN 0.290 nan 8.270 nan 0.000 0.437 150 H N 1.686 120.813 119.070 0.095 0.000 2.321 150 H HA -0.193 4.363 4.556 -0.000 0.000 0.295 150 H C 0.678 176.047 175.328 0.069 0.000 1.102 150 H CA 2.615 58.703 56.048 0.067 0.000 1.266 150 H CB 0.297 30.088 29.762 0.047 0.000 1.363 150 H HN 0.004 nan 8.280 nan 0.000 0.492 151 K N -2.324 118.162 120.400 0.144 0.000 3.658 151 K HA -0.257 4.063 4.320 -0.000 0.000 0.372 151 K C 1.761 178.382 176.600 0.034 0.000 0.598 151 K CA 1.799 58.130 56.287 0.073 0.000 1.635 151 K CB -1.992 30.507 32.500 -0.002 0.000 1.178 151 K HN 0.407 nan 8.250 nan 0.000 0.470 152 I N 1.110 121.606 120.570 -0.124 0.000 2.113 152 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 152 I C 2.811 178.994 176.117 0.109 0.000 1.070 152 I CA 1.853 63.111 61.300 -0.070 0.000 1.332 152 I CB -0.337 37.509 38.000 -0.256 0.000 1.044 152 I HN 0.291 nan 8.210 nan 0.000 0.402 153 R N 1.156 121.845 120.500 0.314 0.000 2.162 153 R HA -0.314 4.026 4.340 -0.000 0.000 0.245 153 R C 2.320 178.654 176.300 0.057 0.000 1.129 153 R CA 2.433 58.598 56.100 0.109 0.000 0.940 153 R CB -0.499 29.795 30.300 -0.010 0.000 0.875 153 R HN 0.420 nan 8.270 nan 0.000 0.437 154 A N 1.089 124.041 122.820 0.220 0.000 1.883 154 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 154 A C 2.219 179.814 177.584 0.019 0.000 1.186 154 A CA 1.873 53.928 52.037 0.030 0.000 0.624 154 A CB -0.588 18.456 19.000 0.075 0.000 0.822 154 A HN 0.483 nan 8.150 nan 0.000 0.444 155 R N -0.480 120.050 120.500 0.050 0.000 2.105 155 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 155 R C 2.446 178.764 176.300 0.030 0.000 1.135 155 R CA 1.684 57.810 56.100 0.044 0.000 0.967 155 R CB -0.445 29.872 30.300 0.028 0.000 0.861 155 R HN 0.718 nan 8.270 nan 0.000 0.442 156 Q N 0.579 120.377 119.800 -0.003 0.000 2.016 156 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 156 Q C 1.847 177.851 176.000 0.007 0.000 0.978 156 Q CA 1.415 57.217 55.803 -0.001 0.000 0.833 156 Q CB -0.254 28.465 28.738 -0.031 0.000 0.895 156 Q HN 0.499 nan 8.270 nan 0.000 0.427 157 N N 0.570 119.162 118.700 -0.179 0.000 2.094 157 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 157 N C 1.910 177.454 175.510 0.056 0.000 1.023 157 N CA 0.878 53.731 53.050 -0.328 0.000 0.857 157 N CB -0.125 37.575 38.487 -1.311 0.000 1.013 157 N HN 0.144 nan 8.380 nan 0.000 0.426 158 R N 1.154 121.726 120.500 0.120 0.000 2.066 158 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 158 R C 2.263 178.678 176.300 0.192 0.000 1.131 158 R CA 1.336 57.604 56.100 0.279 0.000 0.955 158 R CB -0.217 30.224 30.300 0.234 0.000 0.851 158 R HN 0.143 nan 8.270 nan 0.000 0.432 159 A N 0.259 123.165 122.820 0.144 0.000 1.917 159 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 159 A C 2.046 179.720 177.584 0.150 0.000 1.182 159 A CA 1.624 53.732 52.037 0.118 0.000 0.633 159 A CB -0.997 18.060 19.000 0.094 0.000 0.819 159 A HN 0.654 nan 8.150 nan 0.000 0.448 160 Y N 0.568 120.956 120.300 0.146 0.000 2.114 160 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 160 Y C 1.994 178.019 175.900 0.208 0.000 1.143 160 Y CA 1.913 60.130 58.100 0.195 0.000 1.135 160 Y CB -0.456 38.198 38.460 0.324 0.000 0.980 160 Y HN 0.214 nan 8.280 nan 0.000 0.499 161 L N -0.108 121.163 121.223 0.080 0.000 2.046 161 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 161 L C 2.419 179.264 176.870 -0.042 0.000 1.077 161 L CA 1.892 56.730 54.840 -0.002 0.000 0.747 161 L CB -0.587 41.630 42.059 0.262 0.000 0.896 161 L HN 0.282 nan 8.230 nan 0.000 0.432 162 E N -0.637 119.578 120.200 0.025 0.000 2.076 162 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 162 E C 2.251 178.842 176.600 -0.015 0.000 0.979 162 E CA 0.736 57.146 56.400 0.018 0.000 0.807 162 E CB 0.206 29.933 29.700 0.045 0.000 0.761 162 E HN 0.314 nan 8.360 nan 0.000 0.454 163 R N 0.399 120.883 120.500 -0.027 0.000 2.038 163 R HA -0.053 4.287 4.340 -0.000 0.000 0.214 163 R C 1.721 177.986 176.300 -0.058 0.000 1.249 163 R CA 0.858 56.944 56.100 -0.024 0.000 1.025 163 R CB 0.082 30.387 30.300 0.007 0.000 0.911 163 R HN -0.003 nan 8.270 nan 0.000 0.456 164 D N 0.920 121.269 120.400 -0.085 0.000 2.088 164 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 164 D C 1.927 178.130 176.300 -0.162 0.000 0.992 164 D CA 1.420 55.374 54.000 -0.077 0.000 0.831 164 D CB -0.904 39.942 40.800 0.075 0.000 0.973 164 D HN 0.301 nan 8.370 nan 0.000 0.447 165 c N 1.509 119.786 118.600 -0.540 0.000 2.349 165 c HA -0.187 4.383 4.570 -0.000 0.000 0.274 165 c C -0.352 173.704 174.090 -0.056 0.000 1.178 165 c CA 1.640 57.771 56.329 -0.330 0.000 1.769 165 c CB -1.334 40.871 42.510 -0.508 0.000 2.047 165 c HN 0.209 nan 8.230 nan 0.000 0.448 166 P HA -0.096 nan 4.420 nan 0.000 0.215 166 P C 1.724 179.040 177.300 0.027 0.000 1.157 166 P CA 2.903 66.007 63.100 0.007 0.000 0.874 166 P CB -0.309 31.391 31.700 0.000 0.000 0.790 167 A N -0.320 122.507 122.820 0.012 0.000 1.883 167 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 167 A C 2.382 179.995 177.584 0.048 0.000 1.186 167 A CA 1.904 53.957 52.037 0.027 0.000 0.624 167 A CB -1.556 17.456 19.000 0.020 0.000 0.822 167 A HN 0.205 nan 8.150 nan 0.000 0.444 168 Q N -1.071 118.773 119.800 0.073 0.000 2.224 168 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 168 Q C 1.915 177.975 176.000 0.100 0.000 0.970 168 Q CA 1.269 57.136 55.803 0.106 0.000 0.865 168 Q CB -0.142 28.707 28.738 0.186 0.000 0.922 168 Q HN 0.572 nan 8.270 nan 0.000 0.445 169 L N 0.703 121.986 121.223 0.100 0.000 2.056 169 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 169 L C 2.180 179.081 176.870 0.051 0.000 1.078 169 L CA 1.673 56.568 54.840 0.091 0.000 0.749 169 L CB -0.489 41.635 42.059 0.108 0.000 0.901 169 L HN 0.153 nan 8.230 nan 0.000 0.433 170 Q N -0.112 119.715 119.800 0.046 0.000 2.002 170 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 170 Q C 2.191 178.205 176.000 0.023 0.000 0.988 170 Q CA 2.375 58.194 55.803 0.027 0.000 0.843 170 Q CB -0.573 28.183 28.738 0.031 0.000 0.908 170 Q HN 0.691 nan 8.270 nan 0.000 0.420 171 Q N 0.232 120.053 119.800 0.034 0.000 2.112 171 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 171 Q C 2.306 178.334 176.000 0.048 0.000 0.987 171 Q CA 1.173 56.999 55.803 0.038 0.000 0.858 171 Q CB -0.265 28.497 28.738 0.040 0.000 0.905 171 Q HN 0.327 nan 8.270 nan 0.000 0.420 172 L N 0.149 121.397 121.223 0.040 0.000 2.141 172 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 172 L C 2.225 179.166 176.870 0.118 0.000 1.094 172 L CA 0.686 55.571 54.840 0.076 0.000 0.763 172 L CB -0.247 41.797 42.059 -0.024 0.000 0.908 172 L HN 0.272 nan 8.230 nan 0.000 0.437 173 L N -0.682 120.542 121.223 0.002 0.000 2.007 173 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 173 L C 2.501 179.326 176.870 -0.075 0.000 1.073 173 L CA 1.312 56.088 54.840 -0.107 0.000 0.744 173 L CB -0.560 41.389 42.059 -0.185 0.000 0.898 173 L HN 0.230 nan 8.230 nan 0.000 0.435 174 E N 0.157 120.342 120.200 -0.025 0.000 2.097 174 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 174 E C 2.049 178.665 176.600 0.028 0.000 1.000 174 E CA 1.299 57.696 56.400 -0.006 0.000 0.804 174 E CB -0.237 29.471 29.700 0.013 0.000 0.740 174 E HN 0.214 nan 8.360 nan 0.000 0.454 175 L N 0.039 121.318 121.223 0.093 0.000 2.456 175 L HA -0.025 4.315 4.340 -0.000 0.000 0.224 175 L C 1.844 178.896 176.870 0.304 0.000 1.148 175 L CA 1.459 56.420 54.840 0.201 0.000 0.825 175 L CB -0.106 42.100 42.059 0.244 0.000 0.937 175 L HN 0.109 nan 8.230 nan 0.000 0.450 176 G N -1.770 107.048 108.800 0.029 0.000 2.673 176 G HA2 0.007 3.967 3.960 -0.000 0.000 0.208 176 G HA3 0.007 3.967 3.960 -0.000 0.000 0.208 176 G C 0.960 175.651 174.900 -0.349 0.000 1.128 176 G CA 0.142 44.946 45.100 -0.494 0.000 0.805 176 G HN 0.402 nan 8.290 nan 0.000 0.526 177 R N 0.675 121.058 120.500 -0.196 0.000 3.924 177 R HA 0.362 4.702 4.340 -0.000 0.000 0.279 177 R C 1.361 177.592 176.300 -0.115 0.000 0.562 177 R CA 1.560 57.578 56.100 -0.136 0.000 1.007 177 R CB -1.823 28.433 30.300 -0.073 0.000 0.920 177 R HN 1.616 nan 8.270 nan 0.000 0.332 178 G N -0.563 108.153 108.800 -0.140 0.000 3.898 178 G HA2 -0.137 3.824 3.960 -0.000 0.000 0.196 178 G HA3 -0.137 3.824 3.960 -0.000 0.000 0.196 178 G C 0.894 175.713 174.900 -0.136 0.000 1.322 178 G CA 0.324 45.362 45.100 -0.103 0.000 0.942 178 G HN 1.054 nan 8.290 nan 0.000 0.400 179 V N 1.237 121.016 119.914 -0.225 0.000 3.645 179 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 179 V C 1.952 177.805 176.094 -0.401 0.000 1.356 179 V CA 1.242 63.389 62.300 -0.256 0.000 1.051 179 V CB 1.078 32.810 31.823 -0.152 0.000 0.828 179 V HN 0.302 nan 8.190 nan 0.000 0.441 180 L N 1.228 122.139 121.223 -0.521 0.000 2.298 180 L HA 0.167 4.507 4.340 -0.000 0.000 0.209 180 L C 1.752 178.563 176.870 -0.099 0.000 1.084 180 L CA 1.689 56.262 54.840 -0.445 0.000 0.816 180 L CB -0.068 41.558 42.059 -0.722 0.000 0.967 180 L HN 0.481 nan 8.230 nan 0.000 0.460 181 D N -1.512 118.829 120.400 -0.098 0.000 2.395 181 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 181 D C 0.679 177.009 176.300 0.051 0.000 1.110 181 D CA -0.172 53.840 54.000 0.020 0.000 0.835 181 D CB -0.207 40.589 40.800 -0.007 0.000 0.965 181 D HN 0.253 nan 8.370 nan 0.000 0.505 182 Q N 2.664 122.458 119.800 -0.010 0.000 2.359 182 Q HA 0.019 4.359 4.340 -0.000 0.000 0.249 182 Q C -0.440 175.588 176.000 0.048 0.000 1.181 182 Q CA -0.020 55.767 55.803 -0.025 0.000 0.897 182 Q CB 0.091 28.759 28.738 -0.117 0.000 1.424 182 Q HN 0.316 nan 8.270 nan 0.000 0.478 183 Q N 1.694 121.587 119.800 0.155 0.000 2.278 183 Q HA 0.487 4.827 4.340 -0.000 0.000 0.257 183 Q C -0.854 175.278 176.000 0.219 0.000 0.928 183 Q CA -0.869 55.114 55.803 0.299 0.000 0.932 183 Q CB 1.792 30.709 28.738 0.298 0.000 1.221 183 Q HN 0.366 nan 8.270 nan 0.000 0.434 184 V N 4.439 124.499 119.914 0.244 0.000 2.394 184 V HA 0.472 4.592 4.120 -0.000 0.000 0.282 184 V C -2.279 173.860 176.094 0.075 0.000 1.031 184 V CA -2.504 59.874 62.300 0.131 0.000 0.881 184 V CB 1.672 33.548 31.823 0.090 0.000 0.982 184 V HN 0.819 nan 8.190 nan 0.000 0.451 185 P HA 0.309 nan 4.420 nan 0.000 0.272 185 P C -2.857 174.339 177.300 -0.173 0.000 1.230 185 P CA -1.403 61.566 63.100 -0.218 0.000 0.788 185 P CB 0.429 32.072 31.700 -0.095 0.000 0.949 186 P HA 0.196 nan 4.420 nan 0.000 0.282 186 P C -0.724 176.520 177.300 -0.093 0.000 1.249 186 P CA -0.482 62.517 63.100 -0.167 0.000 0.806 186 P CB 0.754 32.195 31.700 -0.431 0.000 0.984 187 L N 4.318 125.527 121.223 -0.023 0.000 2.353 187 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 187 L C -0.625 176.239 176.870 -0.009 0.000 1.085 187 L CA -0.617 54.218 54.840 -0.008 0.000 0.938 187 L CB -0.121 41.952 42.059 0.023 0.000 1.312 187 L HN 0.018 nan 8.230 nan 0.000 0.429 188 V N 4.760 124.652 119.914 -0.037 0.000 2.572 188 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 188 V C 0.343 176.439 176.094 0.003 0.000 1.039 188 V CA -0.212 62.066 62.300 -0.037 0.000 1.055 188 V CB 0.590 32.370 31.823 -0.072 0.000 0.969 188 V HN 0.628 nan 8.190 nan 0.000 0.482 189 K N 3.661 124.075 120.400 0.023 0.000 2.668 189 K HA 0.433 4.753 4.320 -0.000 0.000 0.246 189 K C -1.424 175.218 176.600 0.070 0.000 0.976 189 K CA -0.607 55.714 56.287 0.056 0.000 0.902 189 K CB 2.248 34.789 32.500 0.067 0.000 1.172 189 K HN 0.443 nan 8.250 nan 0.000 0.452 190 V N 2.799 122.774 119.914 0.103 0.000 2.427 190 V HA 0.144 4.264 4.120 -0.000 0.000 0.268 190 V C 0.676 176.846 176.094 0.127 0.000 1.046 190 V CA 0.048 62.435 62.300 0.146 0.000 0.970 190 V CB 1.053 33.028 31.823 0.253 0.000 1.001 190 V HN 0.770 nan 8.190 nan 0.000 0.476 191 T N 3.702 118.293 114.554 0.062 0.000 2.804 191 T HA 0.708 5.058 4.350 -0.000 0.000 0.272 191 T C -1.071 173.601 174.700 -0.046 0.000 0.986 191 T CA -0.422 61.681 62.100 0.005 0.000 0.999 191 T CB 1.299 70.177 68.868 0.017 0.000 1.307 191 T HN 1.043 nan 8.240 nan 0.000 0.586 192 H N 0.738 119.622 119.070 -0.311 0.000 3.141 192 H HA 0.270 4.826 4.556 -0.000 0.000 0.309 192 H C -2.050 173.143 175.328 -0.225 0.000 1.083 192 H CA -0.714 55.132 56.048 -0.336 0.000 1.466 192 H CB -0.466 28.928 29.762 -0.612 0.000 2.095 192 H HN 0.760 nan 8.280 nan 0.000 0.467 193 H N 3.326 122.190 119.070 -0.342 0.000 2.467 193 H HA 0.652 5.208 4.556 -0.000 0.000 0.326 193 H C -1.052 174.085 175.328 -0.319 0.000 1.094 193 H CA -0.317 55.531 56.048 -0.334 0.000 1.253 193 H CB 1.115 30.750 29.762 -0.212 0.000 1.439 193 H HN 0.501 nan 8.280 nan 0.000 0.479 194 V N 5.144 124.587 119.914 -0.785 0.000 2.715 194 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 194 V C 0.004 175.719 176.094 -0.631 0.000 1.054 194 V CA -0.206 61.728 62.300 -0.609 0.000 0.928 194 V CB 1.734 33.328 31.823 -0.382 0.000 1.007 194 V HN 1.104 nan 8.190 nan 0.000 0.437 195 T N -1.383 112.936 114.554 -0.392 0.000 2.792 195 T HA 0.325 4.675 4.350 -0.000 0.000 0.303 195 T C 0.912 175.526 174.700 -0.144 0.000 1.310 195 T CA 0.086 62.038 62.100 -0.246 0.000 1.007 195 T CB 1.482 70.225 68.868 -0.209 0.000 1.335 195 T HN 0.691 nan 8.240 nan 0.000 0.504 196 S N 1.081 116.726 115.700 -0.092 0.000 2.368 196 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 196 S C 2.017 176.583 174.600 -0.057 0.000 1.030 196 S CA 1.499 59.662 58.200 -0.061 0.000 0.999 196 S CB -1.272 61.903 63.200 -0.042 0.000 0.844 196 S HN 0.748 nan 8.310 nan 0.000 0.459 197 S N 1.022 116.687 115.700 -0.059 0.000 2.377 197 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 197 S C 0.901 175.467 174.600 -0.057 0.000 1.042 197 S CA 1.355 59.526 58.200 -0.050 0.000 1.086 197 S CB -0.711 62.461 63.200 -0.048 0.000 0.995 197 S HN 0.768 nan 8.310 nan 0.000 0.428 198 V N -0.870 118.995 119.914 -0.083 0.000 3.301 198 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 198 V C -1.831 174.184 176.094 -0.133 0.000 1.549 198 V CA -0.787 61.460 62.300 -0.087 0.000 1.061 198 V CB 1.738 33.515 31.823 -0.077 0.000 1.154 198 V HN 0.295 nan 8.190 nan 0.000 0.466 199 T N 2.432 116.913 114.554 -0.122 0.000 2.770 199 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 199 T C -0.529 174.078 174.700 -0.155 0.000 0.988 199 T CA -0.159 61.848 62.100 -0.154 0.000 0.957 199 T CB 1.080 69.900 68.868 -0.081 0.000 0.930 199 T HN 0.848 nan 8.240 nan 0.000 0.443 200 T N 4.647 119.104 114.554 -0.162 0.000 2.799 200 T HA 0.525 4.875 4.350 -0.000 0.000 0.286 200 T C -0.001 174.624 174.700 -0.124 0.000 0.973 200 T CA -0.643 61.374 62.100 -0.138 0.000 1.035 200 T CB 0.477 69.303 68.868 -0.070 0.000 0.932 200 T HN 0.334 nan 8.240 nan 0.000 0.469 201 L N 3.401 124.512 121.223 -0.186 0.000 2.295 201 L HA 0.600 4.940 4.340 -0.000 0.000 0.285 201 L C 0.460 177.413 176.870 0.139 0.000 1.035 201 L CA -0.816 53.962 54.840 -0.103 0.000 0.806 201 L CB 1.350 43.186 42.059 -0.372 0.000 1.214 201 L HN 0.433 nan 8.230 nan 0.000 0.426 202 R N 2.810 123.424 120.500 0.190 0.000 2.409 202 R HA 0.396 4.736 4.340 -0.000 0.000 0.313 202 R C -1.386 175.018 176.300 0.172 0.000 0.953 202 R CA -0.438 55.756 56.100 0.156 0.000 0.849 202 R CB 1.570 31.815 30.300 -0.092 0.000 1.171 202 R HN 0.732 nan 8.270 nan 0.000 0.458 203 c N 6.518 125.177 118.600 0.098 0.000 2.225 203 c HA 0.499 5.069 4.570 -0.000 0.000 0.323 203 c C -0.139 173.949 174.090 -0.004 0.000 1.164 203 c CA -0.649 55.622 56.329 -0.096 0.000 1.565 203 c CB -0.459 41.699 42.510 -0.586 0.000 2.124 203 c HN 0.853 nan 8.230 nan 0.000 0.461 204 R N 4.160 124.713 120.500 0.088 0.000 2.312 204 R HA 0.608 4.947 4.340 -0.000 0.000 0.311 204 R C -0.120 176.222 176.300 0.070 0.000 1.004 204 R CA -0.091 56.117 56.100 0.180 0.000 0.902 204 R CB 1.271 31.736 30.300 0.274 0.000 1.073 204 R HN 0.780 nan 8.270 nan 0.000 0.457 205 A N 5.192 128.034 122.820 0.037 0.000 2.280 205 A HA 0.371 4.691 4.320 -0.000 0.000 0.320 205 A C -0.171 177.460 177.584 0.079 0.000 1.366 205 A CA -0.626 51.372 52.037 -0.064 0.000 0.938 205 A CB 0.239 19.070 19.000 -0.282 0.000 1.157 205 A HN 0.621 nan 8.150 nan 0.000 0.536 206 L N 1.761 123.044 121.223 0.101 0.000 2.399 206 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 206 L C 0.247 177.256 176.870 0.231 0.000 1.089 206 L CA -0.977 53.964 54.840 0.169 0.000 0.802 206 L CB 0.454 42.578 42.059 0.107 0.000 1.180 206 L HN 0.746 nan 8.230 nan 0.000 0.454 207 N N 1.737 120.548 118.700 0.185 0.000 2.770 207 N HA -0.267 4.473 4.740 -0.000 0.000 0.283 207 N C -0.993 174.638 175.510 0.201 0.000 1.009 207 N CA 0.953 54.080 53.050 0.129 0.000 0.828 207 N CB -1.329 37.197 38.487 0.066 0.000 0.939 207 N HN 0.572 nan 8.380 nan 0.000 0.580 208 Y N -1.530 118.822 120.300 0.087 0.000 2.686 208 Y HA 0.799 5.349 4.550 -0.000 0.000 0.330 208 Y C -0.565 175.529 175.900 0.323 0.000 1.082 208 Y CA -1.584 56.581 58.100 0.108 0.000 1.158 208 Y CB 1.340 39.787 38.460 -0.022 0.000 1.333 208 Y HN 0.126 nan 8.280 nan 0.000 0.519 209 Y N 1.692 122.139 120.300 0.245 0.000 2.457 209 Y HA 0.412 4.962 4.550 -0.000 0.000 0.322 209 Y C -3.026 173.072 175.900 0.331 0.000 1.218 209 Y CA -2.440 55.789 58.100 0.216 0.000 1.116 209 Y CB 1.864 40.414 38.460 0.151 0.000 1.335 209 Y HN 0.561 nan 8.280 nan 0.000 0.452 210 P HA 0.092 nan 4.420 nan 0.000 0.327 210 P C -0.403 176.691 177.300 -0.343 0.000 1.342 210 P CA 0.698 63.391 63.100 -0.678 0.000 0.761 210 P CB 1.081 32.458 31.700 -0.538 0.000 1.675 211 Q N -1.663 117.827 119.800 -0.517 0.000 2.250 211 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 211 Q C 1.166 177.096 176.000 -0.117 0.000 0.941 211 Q CA 0.217 55.699 55.803 -0.535 0.000 0.872 211 Q CB -0.191 28.069 28.738 -0.798 0.000 0.965 211 Q HN 0.402 nan 8.270 nan 0.000 0.480 212 N N 1.576 120.191 118.700 -0.142 0.000 2.447 212 N HA 0.080 4.820 4.740 -0.000 0.000 0.263 212 N C -1.016 174.466 175.510 -0.048 0.000 1.226 212 N CA 0.684 53.673 53.050 -0.100 0.000 0.906 212 N CB 0.448 38.844 38.487 -0.151 0.000 1.060 212 N HN 0.203 nan 8.380 nan 0.000 0.468 213 I N 1.120 121.682 120.570 -0.013 0.000 2.947 213 I HA 0.205 4.375 4.170 -0.000 0.000 0.301 213 I C -1.305 174.783 176.117 -0.048 0.000 1.453 213 I CA -0.498 60.788 61.300 -0.024 0.000 0.984 213 I CB 2.288 40.275 38.000 -0.022 0.000 1.333 213 I HN 0.297 nan 8.210 nan 0.000 0.475 214 T N 6.927 121.443 114.554 -0.063 0.000 2.809 214 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 214 T C -0.709 173.931 174.700 -0.100 0.000 0.992 214 T CA -0.426 61.639 62.100 -0.058 0.000 0.957 214 T CB 1.060 69.905 68.868 -0.038 0.000 0.942 214 T HN 0.385 nan 8.240 nan 0.000 0.439 215 M N 4.663 124.191 119.600 -0.119 0.000 2.151 215 M HA 0.441 4.921 4.480 -0.000 0.000 0.290 215 M C -0.707 175.396 176.300 -0.329 0.000 0.965 215 M CA -0.812 54.347 55.300 -0.235 0.000 0.930 215 M CB 1.964 34.408 32.600 -0.259 0.000 1.560 215 M HN 0.508 nan 8.290 nan 0.000 0.438 216 K N 1.526 121.699 120.400 -0.379 0.000 2.502 216 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 216 K C -1.863 174.485 176.600 -0.420 0.000 0.938 216 K CA -0.873 55.145 56.287 -0.448 0.000 0.819 216 K CB 1.882 34.393 32.500 0.019 0.000 1.333 216 K HN 0.466 nan 8.250 nan 0.000 0.434 217 W N 2.028 123.106 121.300 -0.369 0.000 2.237 217 W HA 0.421 5.081 4.660 -0.000 0.000 0.335 217 W C -0.242 176.332 176.519 0.091 0.000 1.230 217 W CA -0.721 56.568 57.345 -0.095 0.000 1.253 217 W CB 0.856 30.277 29.460 -0.066 0.000 1.129 217 W HN 0.211 nan 8.180 nan 0.000 0.590 218 L N 3.166 124.642 121.223 0.423 0.000 2.372 218 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 218 L C -0.103 176.944 176.870 0.295 0.000 0.989 218 L CA -1.001 54.013 54.840 0.290 0.000 0.841 218 L CB 1.327 43.489 42.059 0.173 0.000 1.225 218 L HN 0.330 nan 8.230 nan 0.000 0.414 219 K N 4.165 124.713 120.400 0.247 0.000 2.276 219 K HA 0.127 4.447 4.320 -0.000 0.000 0.285 219 K C -0.372 176.195 176.600 -0.055 0.000 1.062 219 K CA -0.243 56.069 56.287 0.041 0.000 0.918 219 K CB 0.549 33.117 32.500 0.113 0.000 1.055 219 K HN 0.546 nan 8.250 nan 0.000 0.477 220 D N 4.296 124.605 120.400 -0.151 0.000 2.772 220 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 220 D C -0.705 175.578 176.300 -0.029 0.000 1.143 220 D CA 1.201 55.143 54.000 -0.097 0.000 0.700 220 D CB -0.656 40.089 40.800 -0.092 0.000 1.076 220 D HN 0.879 nan 8.370 nan 0.000 0.430 221 K N -2.067 118.335 120.400 0.004 0.000 3.160 221 K HA -0.244 4.076 4.320 -0.000 0.000 0.280 221 K C 0.130 176.752 176.600 0.037 0.000 1.154 221 K CA 1.040 57.343 56.287 0.026 0.000 0.822 221 K CB -0.607 31.898 32.500 0.007 0.000 1.239 221 K HN 0.316 nan 8.250 nan 0.000 0.489 222 Q N -0.398 119.434 119.800 0.053 0.000 2.433 222 Q HA 0.397 4.737 4.340 -0.000 0.000 0.279 222 Q C -2.623 173.439 176.000 0.103 0.000 1.105 222 Q CA -2.255 53.585 55.803 0.062 0.000 0.815 222 Q CB 1.645 30.409 28.738 0.044 0.000 1.403 222 Q HN -0.094 nan 8.270 nan 0.000 0.435 223 P HA 0.167 nan 4.420 nan 0.000 0.281 223 P C -0.496 176.896 177.300 0.153 0.000 1.286 223 P CA 0.144 63.323 63.100 0.132 0.000 0.772 223 P CB 0.492 32.251 31.700 0.100 0.000 0.862 224 M N 2.353 122.089 119.600 0.226 0.000 2.114 224 M HA 0.196 4.676 4.480 -0.000 0.000 0.280 224 M C 1.035 177.444 176.300 0.182 0.000 1.209 224 M CA -0.246 55.190 55.300 0.226 0.000 1.044 224 M CB 0.261 33.060 32.600 0.332 0.000 1.404 224 M HN 0.364 nan 8.290 nan 0.000 0.499 225 D N 0.392 120.854 120.400 0.102 0.000 2.253 225 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 225 D C 0.362 176.565 176.300 -0.161 0.000 1.049 225 D CA -0.447 53.556 54.000 0.004 0.000 0.929 225 D CB 1.239 42.028 40.800 -0.017 0.000 1.176 225 D HN 0.659 nan 8.370 nan 0.000 0.437 226 A N 2.005 124.688 122.820 -0.229 0.000 2.076 226 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 226 A C 2.003 179.229 177.584 -0.597 0.000 1.160 226 A CA 1.590 53.309 52.037 -0.530 0.000 0.653 226 A CB -0.662 18.198 19.000 -0.235 0.000 0.801 226 A HN 0.711 nan 8.150 nan 0.000 0.455 227 K N -0.410 119.804 120.400 -0.309 0.000 2.211 227 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 227 K C 1.551 178.031 176.600 -0.200 0.000 1.050 227 K CA 1.179 57.343 56.287 -0.205 0.000 0.945 227 K CB -0.051 32.385 32.500 -0.106 0.000 0.732 227 K HN 0.367 nan 8.250 nan 0.000 0.451 228 E N 0.294 120.358 120.200 -0.226 0.000 2.110 228 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 228 E C 0.465 177.071 176.600 0.010 0.000 0.988 228 E CA 0.928 57.283 56.400 -0.074 0.000 0.804 228 E CB -0.012 29.725 29.700 0.062 0.000 0.745 228 E HN 0.306 nan 8.360 nan 0.000 0.458 229 F N -0.457 119.551 119.950 0.096 0.000 2.611 229 F HA 0.605 5.132 4.527 -0.000 0.000 0.324 229 F C -0.099 175.773 175.800 0.121 0.000 1.061 229 F CA -1.678 56.404 58.000 0.135 0.000 0.954 229 F CB 0.617 39.801 39.000 0.306 0.000 1.301 229 F HN -0.393 nan 8.300 nan 0.000 0.482 230 E N 1.989 122.415 120.200 0.376 0.000 2.371 230 E HA 0.334 4.684 4.350 -0.000 0.000 0.257 230 E C -2.452 174.379 176.600 0.385 0.000 1.134 230 E CA -1.749 54.805 56.400 0.256 0.000 0.919 230 E CB -0.234 29.591 29.700 0.209 0.000 1.025 230 E HN 0.447 nan 8.360 nan 0.000 0.438 231 P HA 0.002 nan 4.420 nan 0.000 0.270 231 P C -1.023 176.402 177.300 0.209 0.000 1.223 231 P CA -0.522 62.719 63.100 0.236 0.000 0.785 231 P CB 0.418 32.193 31.700 0.125 0.000 0.923 232 K N 0.320 120.814 120.400 0.157 0.000 2.524 232 K HA 0.042 4.362 4.320 -0.000 0.000 0.279 232 K C -0.026 176.615 176.600 0.068 0.000 0.993 232 K CA 0.302 56.642 56.287 0.089 0.000 1.030 232 K CB -0.346 32.170 32.500 0.027 0.000 0.891 232 K HN 0.231 nan 8.250 nan 0.000 0.488 233 D N 3.243 123.670 120.400 0.045 0.000 2.499 233 D HA 0.125 4.765 4.640 -0.000 0.000 0.225 233 D C -0.978 175.220 176.300 -0.169 0.000 1.124 233 D CA -0.692 53.284 54.000 -0.040 0.000 0.938 233 D CB 0.340 41.138 40.800 -0.004 0.000 1.014 233 D HN 0.353 nan 8.370 nan 0.000 0.517 234 V N 4.595 124.460 119.914 -0.082 0.000 2.521 234 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 234 V C 0.703 176.743 176.094 -0.091 0.000 1.034 234 V CA -0.096 62.166 62.300 -0.062 0.000 1.045 234 V CB 0.581 32.386 31.823 -0.030 0.000 0.974 234 V HN 0.402 nan 8.190 nan 0.000 0.480 235 L N 7.148 128.309 121.223 -0.104 0.000 2.301 235 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 235 L C -2.541 174.342 176.870 0.022 0.000 1.016 235 L CA -1.819 52.961 54.840 -0.099 0.000 0.821 235 L CB 3.031 44.933 42.059 -0.260 0.000 1.346 235 L HN 0.425 nan 8.230 nan 0.000 0.429 236 P HA 0.343 nan 4.420 nan 0.000 0.301 236 P C -1.811 175.375 177.300 -0.190 0.000 1.361 236 P CA -0.764 62.269 63.100 -0.112 0.000 0.994 236 P CB 2.155 33.842 31.700 -0.023 0.000 1.234 237 N N 0.439 118.954 118.700 -0.307 0.000 2.405 237 N HA 0.243 4.983 4.740 -0.000 0.000 0.299 237 N C 0.798 176.189 175.510 -0.199 0.000 1.075 237 N CA -0.388 52.540 53.050 -0.202 0.000 0.884 237 N CB 1.538 39.916 38.487 -0.182 0.000 1.194 237 N HN 0.513 nan 8.380 nan 0.000 0.491 238 G N 0.898 109.623 108.800 -0.126 0.000 3.180 238 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.246 238 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.246 238 G C 0.046 174.887 174.900 -0.099 0.000 0.939 238 G CA 0.065 45.102 45.100 -0.104 0.000 1.920 238 G HN 0.711 nan 8.290 nan 0.000 0.612 239 D N -1.395 118.927 120.400 -0.129 0.000 3.486 239 D HA 0.073 4.713 4.640 -0.000 0.000 0.294 239 D C 1.082 177.317 176.300 -0.108 0.000 1.593 239 D CA 0.142 54.084 54.000 -0.096 0.000 0.776 239 D CB -0.573 40.180 40.800 -0.078 0.000 1.353 239 D HN 0.597 nan 8.370 nan 0.000 0.608 240 G N 1.006 109.718 108.800 -0.146 0.000 2.180 240 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 240 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 240 G C 0.424 175.231 174.900 -0.154 0.000 0.989 240 G CA 1.094 46.143 45.100 -0.085 0.000 0.692 240 G HN 0.988 nan 8.290 nan 0.000 0.526 241 T N -2.173 112.162 114.554 -0.366 0.000 2.885 241 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 241 T C -0.427 173.864 174.700 -0.680 0.000 1.019 241 T CA -0.917 61.003 62.100 -0.299 0.000 1.010 241 T CB 2.372 71.171 68.868 -0.116 0.000 1.022 241 T HN 0.330 nan 8.240 nan 0.000 0.466 242 Y N 0.193 120.291 120.300 -0.337 0.000 2.659 242 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 242 Y C 0.127 175.843 175.900 -0.307 0.000 1.064 242 Y CA -1.116 56.733 58.100 -0.417 0.000 1.141 242 Y CB 1.905 40.000 38.460 -0.609 0.000 1.316 242 Y HN 0.891 nan 8.280 nan 0.000 0.509 243 Q N 0.060 119.915 119.800 0.093 0.000 2.320 243 Q HA 0.781 5.121 4.340 -0.000 0.000 0.272 243 Q C -1.416 174.658 176.000 0.124 0.000 1.023 243 Q CA -1.137 54.822 55.803 0.260 0.000 0.855 243 Q CB 2.475 31.263 28.738 0.082 0.000 1.367 243 Q HN 0.890 nan 8.270 nan 0.000 0.406 244 G N 1.687 110.584 108.800 0.162 0.000 2.620 244 G HA2 0.773 4.733 3.960 -0.000 0.000 0.301 244 G HA3 0.773 4.733 3.960 -0.000 0.000 0.301 244 G C -1.854 173.062 174.900 0.027 0.000 1.347 244 G CA -0.794 44.280 45.100 -0.043 0.000 0.971 244 G HN 0.690 nan 8.290 nan 0.000 0.488 245 W N 0.916 122.230 121.300 0.023 0.000 3.031 245 W HA 0.800 5.460 4.660 -0.000 0.000 0.337 245 W C -0.940 175.562 176.519 -0.028 0.000 1.187 245 W CA -2.551 54.780 57.345 -0.023 0.000 1.166 245 W CB 0.592 30.061 29.460 0.015 0.000 1.437 245 W HN 0.669 nan 8.180 nan 0.000 0.551 246 I N 0.186 120.894 120.570 0.231 0.000 2.582 246 I HA 0.810 4.980 4.170 -0.000 0.000 0.292 246 I C -0.646 175.680 176.117 0.349 0.000 1.066 246 I CA -0.883 60.516 61.300 0.165 0.000 1.053 246 I CB 2.370 40.231 38.000 -0.233 0.000 1.241 246 I HN 0.357 nan 8.210 nan 0.000 0.421 247 T N 6.048 120.857 114.554 0.426 0.000 2.925 247 T HA 0.749 5.099 4.350 -0.000 0.000 0.285 247 T C -0.972 173.899 174.700 0.285 0.000 1.021 247 T CA -0.462 61.852 62.100 0.356 0.000 1.042 247 T CB 1.762 70.699 68.868 0.115 0.000 1.037 247 T HN 0.538 nan 8.240 nan 0.000 0.481 248 L N 2.397 123.528 121.223 -0.154 0.000 2.505 248 L HA 0.755 5.095 4.340 -0.000 0.000 0.266 248 L C -0.946 175.647 176.870 -0.462 0.000 0.954 248 L CA -0.505 54.010 54.840 -0.542 0.000 0.852 248 L CB 1.343 42.472 42.059 -1.550 0.000 1.282 248 L HN 0.743 nan 8.230 nan 0.000 0.403 249 A N 4.632 127.267 122.820 -0.309 0.000 2.301 249 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 249 A C -0.701 176.710 177.584 -0.289 0.000 1.185 249 A CA 0.008 51.902 52.037 -0.238 0.000 0.830 249 A CB 0.845 19.764 19.000 -0.135 0.000 1.112 249 A HN 1.352 nan 8.150 nan 0.000 0.508 250 V N -0.281 119.484 119.914 -0.249 0.000 2.925 250 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 250 V C -3.160 172.901 176.094 -0.055 0.000 1.104 250 V CA -2.836 59.352 62.300 -0.187 0.000 0.954 250 V CB 1.685 33.344 31.823 -0.273 0.000 1.022 250 V HN 0.609 nan 8.190 nan 0.000 0.427 251 P HA 0.156 nan 4.420 nan 0.000 0.256 251 P C -2.594 174.723 177.300 0.027 0.000 1.173 251 P CA -0.168 62.943 63.100 0.019 0.000 0.768 251 P CB -0.418 31.309 31.700 0.044 0.000 0.758 252 P HA -0.092 nan 4.420 nan 0.000 0.251 252 P C 1.083 178.404 177.300 0.035 0.000 1.154 252 P CA 1.829 64.931 63.100 0.004 0.000 0.805 252 P CB -0.378 31.311 31.700 -0.018 0.000 0.759 253 G N 3.250 112.092 108.800 0.070 0.000 2.481 253 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.200 253 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.200 253 G C 0.788 175.753 174.900 0.108 0.000 1.012 253 G CA -0.399 44.751 45.100 0.085 0.000 0.676 253 G HN 0.497 nan 8.290 nan 0.000 0.488 254 E N 1.064 121.336 120.200 0.120 0.000 2.463 254 E HA 0.210 4.560 4.350 -0.000 0.000 0.191 254 E C 1.696 178.429 176.600 0.222 0.000 1.083 254 E CA 0.319 56.800 56.400 0.135 0.000 0.872 254 E CB 0.081 29.872 29.700 0.153 0.000 0.966 254 E HN 0.580 nan 8.360 nan 0.000 0.491 255 E N 1.494 121.855 120.200 0.268 0.000 2.094 255 E HA -0.329 4.021 4.350 -0.000 0.000 0.232 255 E C 1.800 178.639 176.600 0.398 0.000 1.055 255 E CA 2.236 58.876 56.400 0.400 0.000 0.923 255 E CB -0.390 29.655 29.700 0.575 0.000 0.815 255 E HN 0.284 nan 8.360 nan 0.000 0.502 256 Q N 0.702 120.641 119.800 0.232 0.000 2.404 256 Q HA -0.197 4.143 4.340 -0.000 0.000 0.214 256 Q C 1.605 177.604 176.000 -0.003 0.000 0.992 256 Q CA 1.707 57.512 55.803 0.002 0.000 0.899 256 Q CB -0.485 28.168 28.738 -0.142 0.000 0.921 256 Q HN 0.233 nan 8.270 nan 0.000 0.453 257 R N -0.794 119.691 120.500 -0.025 0.000 2.280 257 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 257 R C -0.229 175.855 176.300 -0.360 0.000 1.043 257 R CA 0.498 56.453 56.100 -0.240 0.000 1.006 257 R CB 0.059 30.117 30.300 -0.403 0.000 0.885 257 R HN 0.345 nan 8.270 nan 0.000 0.467 258 Y N -0.288 120.062 120.300 0.083 0.000 2.377 258 Y HA 0.240 4.790 4.550 -0.000 0.000 0.339 258 Y C 0.641 176.677 175.900 0.227 0.000 1.011 258 Y CA -0.920 57.258 58.100 0.130 0.000 1.093 258 Y CB 1.867 40.353 38.460 0.044 0.000 1.201 258 Y HN -0.130 nan 8.280 nan 0.000 0.455 259 T N -1.426 113.369 114.554 0.401 0.000 2.926 259 T HA 0.570 4.920 4.350 -0.000 0.000 0.289 259 T C -1.072 173.835 174.700 0.345 0.000 1.054 259 T CA -0.881 61.408 62.100 0.316 0.000 1.015 259 T CB 1.627 70.588 68.868 0.156 0.000 1.167 259 T HN 0.754 nan 8.240 nan 0.000 0.526 260 c N 1.987 120.667 118.600 0.132 0.000 2.319 260 c HA 0.635 5.205 4.570 -0.000 0.000 0.323 260 c C -0.254 173.762 174.090 -0.123 0.000 1.277 260 c CA -0.367 55.880 56.329 -0.138 0.000 1.517 260 c CB 0.160 42.458 42.510 -0.353 0.000 2.206 260 c HN 1.039 nan 8.230 nan 0.000 0.486 261 Q N 4.498 124.211 119.800 -0.145 0.000 2.325 261 Q HA 0.643 4.983 4.340 -0.000 0.000 0.262 261 Q C -1.508 174.410 176.000 -0.137 0.000 0.968 261 Q CA -0.338 55.407 55.803 -0.097 0.000 0.877 261 Q CB 1.416 30.129 28.738 -0.041 0.000 1.253 261 Q HN 0.695 nan 8.270 nan 0.000 0.448 262 V N 4.884 124.731 119.914 -0.112 0.000 2.326 262 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 262 V C -0.567 175.487 176.094 -0.066 0.000 1.015 262 V CA -0.635 61.594 62.300 -0.119 0.000 0.823 262 V CB 1.398 33.132 31.823 -0.149 0.000 1.009 262 V HN 0.817 nan 8.190 nan 0.000 0.436 263 E N 4.011 124.183 120.200 -0.048 0.000 2.249 263 E HA 0.530 4.880 4.350 -0.000 0.000 0.280 263 E C -0.768 175.851 176.600 0.033 0.000 1.016 263 E CA -0.434 55.960 56.400 -0.010 0.000 0.830 263 E CB 1.439 31.128 29.700 -0.019 0.000 1.081 263 E HN 0.662 nan 8.360 nan 0.000 0.395 264 H N 3.499 122.532 119.070 -0.062 0.000 3.123 264 H HA 0.096 4.652 4.556 -0.000 0.000 0.346 264 H C -2.364 172.955 175.328 -0.015 0.000 1.138 264 H CA -1.649 54.370 56.048 -0.050 0.000 1.273 264 H CB 2.081 31.794 29.762 -0.082 0.000 1.926 264 H HN 0.297 nan 8.280 nan 0.000 0.524 265 P HA -0.075 nan 4.420 nan 0.000 0.221 265 P C 1.072 178.484 177.300 0.186 0.000 1.145 265 P CA 1.432 64.519 63.100 -0.023 0.000 0.795 265 P CB -0.119 31.501 31.700 -0.134 0.000 0.775 266 G N -0.669 108.493 108.800 0.604 0.000 3.026 266 G HA2 0.218 4.178 3.960 -0.000 0.000 0.208 266 G HA3 0.218 4.178 3.960 -0.000 0.000 0.208 266 G C 0.430 175.433 174.900 0.172 0.000 1.169 266 G CA -0.024 45.299 45.100 0.371 0.000 0.788 266 G HN 0.233 nan 8.290 nan 0.000 0.533 267 L N -0.215 121.107 121.223 0.165 0.000 2.401 267 L HA 0.368 4.708 4.340 -0.000 0.000 0.266 267 L C 0.131 177.034 176.870 0.055 0.000 0.991 267 L CA -1.046 53.836 54.840 0.071 0.000 0.818 267 L CB 2.193 44.279 42.059 0.045 0.000 1.321 267 L HN -0.066 nan 8.230 nan 0.000 0.413 268 D N 1.025 121.445 120.400 0.033 0.000 2.083 268 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 268 D C 0.074 176.385 176.300 0.018 0.000 0.980 268 D CA 1.632 55.647 54.000 0.024 0.000 0.851 268 D CB 0.192 41.002 40.800 0.017 0.000 0.997 268 D HN 0.499 nan 8.370 nan 0.000 0.449 269 Q N 1.021 120.829 119.800 0.012 0.000 2.266 269 Q HA 0.408 4.748 4.340 -0.000 0.000 0.261 269 Q C -2.416 173.587 176.000 0.005 0.000 0.985 269 Q CA -1.940 53.868 55.803 0.008 0.000 0.873 269 Q CB 0.526 29.267 28.738 0.004 0.000 1.306 269 Q HN 0.020 nan 8.270 nan 0.000 0.447 270 P HA -0.082 nan 4.420 nan 0.000 0.260 270 P C -1.038 176.255 177.300 -0.011 0.000 1.185 270 P CA -0.207 62.890 63.100 -0.005 0.000 0.763 270 P CB 0.351 32.048 31.700 -0.005 0.000 0.776 271 L N 5.379 126.590 121.223 -0.020 0.000 2.331 271 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 271 L C -0.281 176.570 176.870 -0.032 0.000 1.106 271 L CA -0.051 54.774 54.840 -0.026 0.000 0.824 271 L CB 0.028 42.065 42.059 -0.037 0.000 1.142 271 L HN 0.271 nan 8.230 nan 0.000 0.443 272 I N 6.121 126.679 120.570 -0.020 0.000 2.382 272 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 272 I C -0.697 175.417 176.117 -0.005 0.000 1.002 272 I CA -0.735 60.557 61.300 -0.013 0.000 1.135 272 I CB 1.713 39.714 38.000 0.001 0.000 1.288 272 I HN 0.327 nan 8.210 nan 0.000 0.448 273 V N 7.222 127.134 119.914 -0.004 0.000 2.630 273 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 273 V C -0.039 176.095 176.094 0.066 0.000 1.046 273 V CA -0.640 61.672 62.300 0.020 0.000 0.934 273 V CB 2.125 33.954 31.823 0.010 0.000 1.003 273 V HN 0.584 nan 8.190 nan 0.000 0.451 274 I N 0.964 121.575 120.570 0.069 0.000 2.619 274 I HA 0.602 4.772 4.170 -0.000 0.000 0.292 274 I C -0.450 175.722 176.117 0.092 0.000 1.100 274 I CA -0.764 60.583 61.300 0.078 0.000 1.043 274 I CB 2.048 40.037 38.000 -0.019 0.000 1.239 274 I HN 0.867 nan 8.210 nan 0.000 0.420 275 W N 0.000 121.299 121.300 -0.001 0.000 2.388 275 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 275 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 275 W CB 0.000 29.407 29.460 -0.089 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535