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 2wju_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYSN IRGRMESIRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKEKAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPF TQPEEQDAKL ALIQEKTKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEESRKIFR F 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 E N 1.355 121.581 120.200 0.044 0.000 2.366 3 E HA 0.460 4.804 4.350 -0.010 0.000 0.266 3 E C -0.502 176.137 176.600 0.064 0.000 1.051 3 E CA 0.112 56.540 56.400 0.047 0.000 0.884 3 E CB 0.594 30.322 29.700 0.046 0.000 1.006 3 E HN 0.396 nan 8.360 nan 0.000 0.417 4 K N 3.540 123.975 120.400 0.059 0.000 2.174 4 K HA 0.337 4.651 4.320 -0.010 0.000 0.275 4 K C -2.287 174.372 176.600 0.099 0.000 1.015 4 K CA -1.868 54.468 56.287 0.082 0.000 0.933 4 K CB 0.522 33.058 32.500 0.061 0.000 1.025 4 K HN 0.292 nan 8.250 nan 0.000 0.463 5 P HA -0.017 nan 4.420 nan 0.000 0.268 5 P C -0.971 176.389 177.300 0.100 0.000 1.204 5 P CA -0.008 63.163 63.100 0.120 0.000 0.768 5 P CB 0.488 32.269 31.700 0.135 0.000 0.842 6 K N 3.842 124.267 120.400 0.042 0.000 2.293 6 K HA 0.336 4.650 4.320 -0.010 0.000 0.267 6 K C -0.731 175.785 176.600 -0.140 0.000 1.010 6 K CA -0.531 55.724 56.287 -0.052 0.000 0.875 6 K CB 0.429 32.882 32.500 -0.080 0.000 1.106 6 K HN 0.469 nan 8.250 nan 0.000 0.450 7 L N 5.469 126.608 121.223 -0.140 0.000 2.265 7 L HA 0.288 4.622 4.340 -0.010 0.000 0.288 7 L C 0.113 176.884 176.870 -0.165 0.000 1.058 7 L CA -0.662 54.124 54.840 -0.090 0.000 0.809 7 L CB 0.594 42.638 42.059 -0.024 0.000 1.179 7 L HN 0.441 nan 8.230 nan 0.000 0.429 8 H N 4.259 123.423 119.070 0.157 0.000 2.556 8 H HA 0.463 5.011 4.556 -0.012 0.000 0.310 8 H C -1.131 174.420 175.328 0.372 0.000 1.057 8 H CA -0.182 55.992 56.048 0.209 0.000 1.264 8 H CB 1.548 31.417 29.762 0.178 0.000 1.404 8 H HN 0.523 nan 8.280 nan 0.000 0.462 9 Y N 0.483 120.962 120.300 0.298 0.000 2.925 9 Y HA 0.105 4.650 4.550 -0.008 0.000 0.349 9 Y C -0.665 175.463 175.900 0.380 0.000 1.342 9 Y CA -0.846 57.457 58.100 0.338 0.000 1.093 9 Y CB 0.985 39.625 38.460 0.300 0.000 1.571 9 Y HN 0.566 nan 8.280 nan 0.000 0.438 10 S N 0.730 116.509 115.700 0.131 0.000 2.693 10 S HA 0.304 4.768 4.470 -0.010 0.000 0.276 10 S C -0.197 174.575 174.600 0.287 0.000 1.192 10 S CA -0.705 57.599 58.200 0.174 0.000 0.994 10 S CB 1.037 64.236 63.200 -0.002 0.000 1.012 10 S HN 0.579 nan 8.310 nan 0.000 0.550 11 N N 1.423 120.119 118.700 -0.008 0.000 3.103 11 N HA 0.222 4.956 4.740 -0.010 0.000 0.305 11 N C -0.334 175.168 175.510 -0.013 0.000 1.232 11 N CA -0.336 52.547 53.050 -0.279 0.000 1.190 11 N CB -1.399 36.709 38.487 -0.632 0.000 1.461 11 N HN 0.721 nan 8.380 nan 0.000 0.538 12 I N -2.975 117.715 120.570 0.200 0.000 3.279 12 I HA 0.507 4.671 4.170 -0.010 0.000 0.315 12 I C 0.899 177.192 176.117 0.293 0.000 1.187 12 I CA -1.118 60.324 61.300 0.237 0.000 0.953 12 I CB 1.735 39.915 38.000 0.300 0.000 1.279 12 I HN -0.194 nan 8.210 nan 0.000 0.465 13 R N 1.491 122.126 120.500 0.225 0.000 2.127 13 R HA 0.191 4.525 4.340 -0.010 0.000 0.219 13 R C 1.312 177.726 176.300 0.191 0.000 1.133 13 R CA 1.786 58.001 56.100 0.191 0.000 0.890 13 R CB -1.019 29.346 30.300 0.108 0.000 0.804 13 R HN 1.044 nan 8.270 nan 0.000 0.443 14 G N 0.332 109.267 108.800 0.224 0.000 2.582 14 G HA2 -0.384 3.571 3.960 -0.010 0.000 0.288 14 G HA3 -0.384 3.571 3.960 -0.010 0.000 0.288 14 G C 0.413 175.325 174.900 0.020 0.000 1.247 14 G CA 0.700 45.944 45.100 0.240 0.000 0.972 14 G HN 0.446 nan 8.290 nan 0.000 0.557 15 R N -0.631 119.814 120.500 -0.093 0.000 2.299 15 R HA 0.175 4.509 4.340 -0.010 0.000 0.197 15 R C 2.416 178.521 176.300 -0.326 0.000 0.971 15 R CA 1.091 57.081 56.100 -0.184 0.000 1.030 15 R CB -0.110 30.120 30.300 -0.117 0.000 0.932 15 R HN 0.404 nan 8.270 nan 0.000 0.477 16 M N 0.646 119.874 119.600 -0.621 0.000 2.514 16 M HA 0.012 4.486 4.480 -0.010 0.000 0.258 16 M C 1.644 177.859 176.300 -0.143 0.000 1.119 16 M CA 1.303 56.318 55.300 -0.476 0.000 1.111 16 M CB 0.250 32.413 32.600 -0.728 0.000 1.390 16 M HN -0.154 nan 8.290 nan 0.000 0.475 17 E N -0.308 119.880 120.200 -0.020 0.000 2.072 17 E HA -0.117 4.227 4.350 -0.010 0.000 0.191 17 E C 1.782 178.565 176.600 0.304 0.000 0.985 17 E CA 1.880 58.405 56.400 0.209 0.000 0.801 17 E CB -0.137 29.745 29.700 0.304 0.000 0.750 17 E HN 0.613 nan 8.360 nan 0.000 0.452 18 S N -0.284 115.513 115.700 0.161 0.000 2.423 18 S HA -0.095 4.369 4.470 -0.010 0.000 0.231 18 S C 2.047 176.718 174.600 0.117 0.000 1.014 18 S CA 0.886 59.164 58.200 0.130 0.000 0.965 18 S CB -0.404 62.781 63.200 -0.025 0.000 0.785 18 S HN 0.243 nan 8.310 nan 0.000 0.495 19 I N 2.066 122.651 120.570 0.024 0.000 2.142 19 I HA -0.193 3.972 4.170 -0.010 0.000 0.240 19 I C 2.956 178.990 176.117 -0.138 0.000 1.078 19 I CA 1.314 62.584 61.300 -0.050 0.000 1.343 19 I CB -0.305 37.636 38.000 -0.098 0.000 1.046 19 I HN 0.197 nan 8.210 nan 0.000 0.405 20 R N -0.251 120.164 120.500 -0.141 0.000 2.097 20 R HA -0.233 4.102 4.340 -0.010 0.000 0.236 20 R C 2.159 178.272 176.300 -0.312 0.000 1.135 20 R CA 2.180 58.124 56.100 -0.261 0.000 0.934 20 R CB -0.776 29.588 30.300 0.106 0.000 0.846 20 R HN 0.318 nan 8.270 nan 0.000 0.431 21 W N 0.966 122.026 121.300 -0.399 0.000 2.302 21 W HA -0.244 4.414 4.660 -0.004 0.000 0.320 21 W C 2.206 178.469 176.519 -0.426 0.000 1.241 21 W CA 1.213 58.197 57.345 -0.601 0.000 1.264 21 W CB -0.658 28.693 29.460 -0.181 0.000 1.154 21 W HN 0.127 nan 8.180 nan 0.000 0.483 22 L N -0.357 120.883 121.223 0.028 0.000 2.109 22 L HA -0.079 4.255 4.340 -0.010 0.000 0.207 22 L C 2.083 178.896 176.870 -0.095 0.000 1.086 22 L CA 1.731 56.560 54.840 -0.019 0.000 0.760 22 L CB -0.911 41.176 42.059 0.047 0.000 0.910 22 L HN 0.000 nan 8.230 nan 0.000 0.437 23 L N -0.756 120.382 121.223 -0.141 0.000 2.093 23 L HA -0.127 4.207 4.340 -0.010 0.000 0.208 23 L C 2.491 179.300 176.870 -0.103 0.000 1.085 23 L CA 1.142 55.898 54.840 -0.141 0.000 0.755 23 L CB -0.649 41.287 42.059 -0.206 0.000 0.904 23 L HN 0.362 nan 8.230 nan 0.000 0.435 24 A N -0.706 122.021 122.820 -0.155 0.000 2.072 24 A HA 0.102 4.417 4.320 -0.010 0.000 0.216 24 A C 2.355 179.813 177.584 -0.210 0.000 1.156 24 A CA 1.107 53.035 52.037 -0.180 0.000 0.701 24 A CB -0.327 18.392 19.000 -0.468 0.000 0.816 24 A HN 0.366 nan 8.150 nan 0.000 0.458 25 A N -0.410 122.286 122.820 -0.206 0.000 2.021 25 A HA 0.419 4.733 4.320 -0.010 0.000 0.216 25 A C 2.131 179.657 177.584 -0.097 0.000 1.163 25 A CA 1.218 53.191 52.037 -0.108 0.000 0.676 25 A CB -0.499 18.476 19.000 -0.042 0.000 0.818 25 A HN 0.908 nan 8.150 nan 0.000 0.453 26 A N -1.427 121.308 122.820 -0.142 0.000 2.238 26 A HA 0.418 4.732 4.320 -0.010 0.000 0.208 26 A C 1.713 179.156 177.584 -0.235 0.000 1.177 26 A CA 1.082 53.005 52.037 -0.191 0.000 0.804 26 A CB -0.969 17.858 19.000 -0.288 0.000 0.823 26 A HN 1.770 nan 8.150 nan 0.000 0.482 27 G N -1.139 107.560 108.800 -0.168 0.000 2.155 27 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.257 27 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.257 27 G C 0.170 174.985 174.900 -0.143 0.000 0.983 27 G CA 0.231 45.255 45.100 -0.126 0.000 0.676 27 G HN 0.869 nan 8.290 nan 0.000 0.528 28 V N 0.947 120.743 119.914 -0.197 0.000 2.508 28 V HA 0.377 4.491 4.120 -0.010 0.000 0.281 28 V C 0.649 176.756 176.094 0.021 0.000 1.041 28 V CA -0.727 61.480 62.300 -0.156 0.000 1.016 28 V CB 1.530 33.178 31.823 -0.291 0.000 0.984 28 V HN 0.279 nan 8.190 nan 0.000 0.478 29 E N 4.327 124.526 120.200 -0.003 0.000 2.313 29 E HA 0.454 4.799 4.350 -0.010 0.000 0.276 29 E C -0.597 176.043 176.600 0.067 0.000 1.031 29 E CA 0.027 56.397 56.400 -0.049 0.000 0.857 29 E CB 1.401 31.058 29.700 -0.071 0.000 1.040 29 E HN 0.570 nan 8.360 nan 0.000 0.408 30 F N -0.645 119.292 119.950 -0.021 0.000 2.629 30 F HA 0.595 5.121 4.527 -0.002 0.000 0.316 30 F C -0.075 175.707 175.800 -0.029 0.000 1.081 30 F CA -1.136 56.853 58.000 -0.017 0.000 0.954 30 F CB 1.134 40.128 39.000 -0.010 0.000 1.337 30 F HN 0.116 nan 8.300 nan 0.000 0.474 31 E N 0.463 120.765 120.200 0.171 0.000 2.221 31 E HA 0.445 4.789 4.350 -0.010 0.000 0.268 31 E C -1.351 175.280 176.600 0.052 0.000 0.933 31 E CA -1.075 55.344 56.400 0.031 0.000 0.809 31 E CB 2.459 32.143 29.700 -0.026 0.000 1.190 31 E HN 0.630 nan 8.360 nan 0.000 0.406 32 E N 1.358 121.478 120.200 -0.134 0.000 2.222 32 E HA 0.295 4.640 4.350 -0.010 0.000 0.267 32 E C -0.929 175.328 176.600 -0.573 0.000 0.884 32 E CA -0.723 55.464 56.400 -0.355 0.000 0.764 32 E CB 2.512 31.907 29.700 -0.507 0.000 1.169 32 E HN 0.164 nan 8.360 nan 0.000 0.413 33 K N 3.337 123.449 120.400 -0.480 0.000 2.464 33 K HA 0.267 4.581 4.320 -0.010 0.000 0.252 33 K C -1.290 175.225 176.600 -0.142 0.000 1.000 33 K CA -0.540 55.565 56.287 -0.303 0.000 0.951 33 K CB 0.382 32.798 32.500 -0.140 0.000 1.183 33 K HN 0.257 nan 8.250 nan 0.000 0.445 34 F N 4.824 124.827 119.950 0.089 0.000 2.472 34 F HA 0.238 4.758 4.527 -0.012 0.000 0.364 34 F C 0.708 176.549 175.800 0.069 0.000 1.090 34 F CA -0.667 57.390 58.000 0.095 0.000 1.188 34 F CB 0.253 39.301 39.000 0.080 0.000 1.105 34 F HN 0.303 nan 8.300 nan 0.000 0.536 35 I N 5.220 125.945 120.570 0.259 0.000 2.505 35 I HA 0.021 4.185 4.170 -0.010 0.000 0.287 35 I C 1.058 177.201 176.117 0.044 0.000 1.104 35 I CA 0.364 61.723 61.300 0.097 0.000 1.387 35 I CB 0.529 38.534 38.000 0.008 0.000 1.404 35 I HN 0.657 nan 8.210 nan 0.000 0.528 36 K N 3.770 124.183 120.400 0.021 0.000 2.367 36 K HA 0.144 4.458 4.320 -0.010 0.000 0.195 36 K C 0.332 176.898 176.600 -0.056 0.000 1.060 36 K CA 0.164 56.447 56.287 -0.006 0.000 1.022 36 K CB 0.514 33.028 32.500 0.024 0.000 0.894 36 K HN 0.764 nan 8.250 nan 0.000 0.540 37 S N -1.422 114.233 115.700 -0.076 0.000 2.685 37 S HA 0.554 5.018 4.470 -0.010 0.000 0.282 37 S C 0.665 175.188 174.600 -0.130 0.000 1.159 37 S CA -0.552 57.592 58.200 -0.093 0.000 0.833 37 S CB 1.598 64.764 63.200 -0.056 0.000 1.151 37 S HN -0.025 nan 8.310 nan 0.000 0.485 38 A N 0.369 123.120 122.820 -0.115 0.000 1.969 38 A HA 0.045 4.359 4.320 -0.010 0.000 0.218 38 A C 1.776 179.316 177.584 -0.073 0.000 1.169 38 A CA 1.635 53.608 52.037 -0.107 0.000 0.635 38 A CB -1.066 17.891 19.000 -0.071 0.000 0.810 38 A HN 0.816 nan 8.150 nan 0.000 0.445 39 E N 0.580 120.745 120.200 -0.058 0.000 2.106 39 E HA -0.121 4.223 4.350 -0.010 0.000 0.192 39 E C 1.453 178.024 176.600 -0.047 0.000 0.984 39 E CA 1.226 57.599 56.400 -0.045 0.000 0.806 39 E CB -0.220 29.458 29.700 -0.036 0.000 0.750 39 E HN 0.539 nan 8.360 nan 0.000 0.458 40 D N -0.126 120.245 120.400 -0.048 0.000 2.123 40 D HA -0.153 4.481 4.640 -0.010 0.000 0.196 40 D C 1.877 178.150 176.300 -0.044 0.000 0.992 40 D CA 0.674 54.651 54.000 -0.038 0.000 0.833 40 D CB -0.221 40.567 40.800 -0.020 0.000 0.954 40 D HN 0.106 nan 8.370 nan 0.000 0.455 41 L N 1.014 122.202 121.223 -0.058 0.000 2.056 41 L HA -0.109 4.225 4.340 -0.010 0.000 0.207 41 L C 1.473 178.323 176.870 -0.033 0.000 1.078 41 L CA 1.697 56.513 54.840 -0.040 0.000 0.749 41 L CB -0.409 41.615 42.059 -0.059 0.000 0.901 41 L HN -0.158 nan 8.230 nan 0.000 0.433 42 D N -0.188 120.190 120.400 -0.038 0.000 2.133 42 D HA -0.258 4.376 4.640 -0.010 0.000 0.195 42 D C 2.103 178.370 176.300 -0.055 0.000 0.997 42 D CA 1.473 55.452 54.000 -0.034 0.000 0.840 42 D CB 0.001 40.783 40.800 -0.031 0.000 0.947 42 D HN 0.241 nan 8.370 nan 0.000 0.452 43 K N 0.854 121.211 120.400 -0.071 0.000 2.063 43 K HA -0.091 4.223 4.320 -0.010 0.000 0.208 43 K C 2.233 178.732 176.600 -0.169 0.000 1.048 43 K CA 0.805 57.028 56.287 -0.107 0.000 0.928 43 K CB -0.489 31.951 32.500 -0.100 0.000 0.713 43 K HN 0.106 nan 8.250 nan 0.000 0.442 44 L N 0.106 121.236 121.223 -0.155 0.000 2.017 44 L HA -0.156 4.178 4.340 -0.010 0.000 0.208 44 L C 2.582 179.376 176.870 -0.127 0.000 1.073 44 L CA 1.547 56.267 54.840 -0.201 0.000 0.745 44 L CB -0.336 41.652 42.059 -0.118 0.000 0.894 44 L HN 0.164 nan 8.230 nan 0.000 0.432 45 R N -0.163 120.302 120.500 -0.060 0.000 2.083 45 R HA -0.143 4.192 4.340 -0.010 0.000 0.237 45 R C 2.085 178.365 176.300 -0.032 0.000 1.137 45 R CA 1.601 57.688 56.100 -0.021 0.000 0.951 45 R CB -0.397 29.902 30.300 -0.001 0.000 0.851 45 R HN 0.422 nan 8.270 nan 0.000 0.434 46 N N 0.588 119.254 118.700 -0.056 0.000 2.331 46 N HA -0.102 4.632 4.740 -0.010 0.000 0.180 46 N C 0.656 176.131 175.510 -0.060 0.000 1.019 46 N CA 0.986 54.006 53.050 -0.049 0.000 0.881 46 N CB -0.057 38.401 38.487 -0.049 0.000 0.972 46 N HN 0.206 nan 8.380 nan 0.000 0.435 47 D N 0.158 120.482 120.400 -0.127 0.000 2.371 47 D HA 0.030 4.664 4.640 -0.010 0.000 0.221 47 D C 1.213 177.562 176.300 0.081 0.000 0.986 47 D CA 0.499 54.415 54.000 -0.141 0.000 0.899 47 D CB -0.262 40.200 40.800 -0.564 0.000 0.902 47 D HN 0.315 nan 8.370 nan 0.000 0.530 48 G N 0.484 109.328 108.800 0.072 0.000 2.176 48 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.252 48 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.252 48 G C 0.569 175.594 174.900 0.208 0.000 1.024 48 G CA 0.106 45.270 45.100 0.108 0.000 0.755 48 G HN 0.273 nan 8.290 nan 0.000 0.507 49 Y N -0.499 119.756 120.300 -0.074 0.000 2.516 49 Y HA 0.327 4.870 4.550 -0.011 0.000 0.291 49 Y C 1.795 177.641 175.900 -0.089 0.000 1.131 49 Y CA 0.181 58.226 58.100 -0.092 0.000 1.281 49 Y CB 0.306 38.686 38.460 -0.133 0.000 1.013 49 Y HN 0.357 nan 8.280 nan 0.000 0.554 50 L N 0.108 121.377 121.223 0.077 0.000 2.324 50 L HA 0.248 4.583 4.340 -0.010 0.000 0.274 50 L C 1.306 178.145 176.870 -0.053 0.000 1.012 50 L CA -0.193 54.663 54.840 0.026 0.000 0.859 50 L CB 1.327 43.419 42.059 0.056 0.000 1.224 50 L HN 0.083 nan 8.230 nan 0.000 0.429 51 M N 2.328 121.833 119.600 -0.159 0.000 2.108 51 M HA -0.146 4.328 4.480 -0.010 0.000 0.261 51 M C 0.372 176.335 176.300 -0.563 0.000 1.066 51 M CA 2.347 57.386 55.300 -0.436 0.000 1.107 51 M CB 0.164 32.362 32.600 -0.670 0.000 1.356 51 M HN 0.476 nan 8.290 nan 0.000 0.406 52 F N 0.635 120.597 119.950 0.020 0.000 2.772 52 F HA 0.251 4.778 4.527 0.000 0.000 0.302 52 F C 0.304 176.118 175.800 0.022 0.000 1.136 52 F CA -0.647 57.362 58.000 0.016 0.000 1.322 52 F CB 0.085 39.090 39.000 0.009 0.000 0.967 52 F HN 0.177 nan 8.300 nan 0.000 0.513 53 Q N -0.287 119.583 119.800 0.117 0.000 2.461 53 Q HA -0.267 4.067 4.340 -0.010 0.000 0.273 53 Q C -0.450 175.623 176.000 0.122 0.000 1.163 53 Q CA 0.864 56.724 55.803 0.095 0.000 0.929 53 Q CB -2.307 26.477 28.738 0.077 0.000 1.334 53 Q HN 0.588 nan 8.270 nan 0.000 0.499 54 Q N -0.485 119.404 119.800 0.148 0.000 2.394 54 Q HA 0.713 5.047 4.340 -0.010 0.000 0.273 54 Q C 0.049 176.152 176.000 0.171 0.000 1.089 54 Q CA -0.670 55.224 55.803 0.151 0.000 0.812 54 Q CB 2.580 31.394 28.738 0.127 0.000 1.353 54 Q HN 0.172 nan 8.270 nan 0.000 0.438 55 V N -1.484 118.559 119.914 0.214 0.000 3.096 55 V HA 0.642 4.756 4.120 -0.010 0.000 0.319 55 V C -2.463 173.810 176.094 0.297 0.000 1.082 55 V CA -2.515 59.956 62.300 0.285 0.000 1.022 55 V CB 0.433 32.488 31.823 0.387 0.000 1.103 55 V HN 0.604 nan 8.190 nan 0.000 0.455 56 P HA 0.191 nan 4.420 nan 0.000 0.265 56 P C -0.606 176.830 177.300 0.227 0.000 1.187 56 P CA 0.210 63.496 63.100 0.310 0.000 0.766 56 P CB 0.205 31.949 31.700 0.073 0.000 0.820 57 M N 3.188 122.948 119.600 0.265 0.000 2.395 57 M HA 0.382 4.856 4.480 -0.010 0.000 0.307 57 M C -1.803 174.646 176.300 0.248 0.000 1.091 57 M CA -0.883 54.548 55.300 0.218 0.000 0.919 57 M CB 2.233 34.947 32.600 0.190 0.000 1.662 57 M HN -0.015 nan 8.290 nan 0.000 0.440 58 V N 4.266 124.273 119.914 0.155 0.000 2.483 58 V HA 0.366 4.480 4.120 -0.010 0.000 0.297 58 V C -0.438 175.712 176.094 0.093 0.000 1.027 58 V CA -0.784 61.588 62.300 0.119 0.000 0.855 58 V CB 1.876 33.729 31.823 0.049 0.000 0.995 58 V HN 0.783 nan 8.190 nan 0.000 0.424 59 E N 4.899 125.172 120.200 0.122 0.000 2.129 59 E HA 0.528 4.872 4.350 -0.010 0.000 0.283 59 E C -0.661 175.961 176.600 0.037 0.000 1.080 59 E CA -0.019 56.418 56.400 0.063 0.000 0.867 59 E CB 1.609 31.370 29.700 0.102 0.000 1.056 59 E HN 0.594 nan 8.360 nan 0.000 0.404 60 I N 3.118 123.684 120.570 -0.007 0.000 2.571 60 I HA 0.114 4.278 4.170 -0.010 0.000 0.286 60 I C -1.327 174.776 176.117 -0.024 0.000 1.134 60 I CA -0.353 60.961 61.300 0.022 0.000 1.052 60 I CB 1.163 39.209 38.000 0.077 0.000 1.237 60 I HN 0.380 nan 8.210 nan 0.000 0.435 61 D N 5.660 126.080 120.400 0.032 0.000 2.775 61 D HA -0.154 4.481 4.640 -0.010 0.000 0.235 61 D C 0.912 177.200 176.300 -0.020 0.000 1.120 61 D CA 1.792 55.810 54.000 0.030 0.000 0.708 61 D CB -1.150 39.704 40.800 0.091 0.000 1.084 61 D HN 1.279 nan 8.370 nan 0.000 0.434 62 G N -1.158 107.624 108.800 -0.029 0.000 2.168 62 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.263 62 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.263 62 G C 0.338 175.186 174.900 -0.087 0.000 0.977 62 G CA 0.755 45.825 45.100 -0.051 0.000 0.659 62 G HN 0.452 nan 8.290 nan 0.000 0.533 63 M N 0.109 119.642 119.600 -0.112 0.000 2.364 63 M HA 0.406 4.880 4.480 -0.010 0.000 0.334 63 M C 0.016 176.236 176.300 -0.133 0.000 1.107 63 M CA -0.600 54.614 55.300 -0.144 0.000 0.988 63 M CB 1.865 34.337 32.600 -0.213 0.000 1.673 63 M HN -0.120 nan 8.290 nan 0.000 0.441 64 K N 4.563 124.879 120.400 -0.140 0.000 2.244 64 K HA 0.444 4.758 4.320 -0.010 0.000 0.263 64 K C -1.132 175.417 176.600 -0.085 0.000 1.103 64 K CA -0.127 56.087 56.287 -0.123 0.000 0.966 64 K CB 0.278 32.660 32.500 -0.197 0.000 1.429 64 K HN 0.655 nan 8.250 nan 0.000 0.434 65 L N 3.882 125.070 121.223 -0.059 0.000 2.264 65 L HA 0.305 4.640 4.340 -0.010 0.000 0.289 65 L C 0.374 177.257 176.870 0.021 0.000 1.044 65 L CA -0.874 53.941 54.840 -0.042 0.000 0.807 65 L CB 1.149 43.158 42.059 -0.083 0.000 1.192 65 L HN 0.249 nan 8.230 nan 0.000 0.425 66 V N 0.953 120.893 119.914 0.043 0.000 3.103 66 V HA 0.629 4.743 4.120 -0.010 0.000 0.318 66 V C -0.787 175.376 176.094 0.114 0.000 1.114 66 V CA -0.670 61.688 62.300 0.096 0.000 1.020 66 V CB 1.823 33.722 31.823 0.128 0.000 1.085 66 V HN 0.825 nan 8.190 nan 0.000 0.446 67 Q N 0.534 120.404 119.800 0.117 0.000 2.344 67 Q HA -0.128 4.206 4.340 -0.010 0.000 0.269 67 Q C 0.850 176.874 176.000 0.041 0.000 1.142 67 Q CA 0.848 56.697 55.803 0.078 0.000 0.604 67 Q CB -1.682 27.112 28.738 0.093 0.000 0.724 67 Q HN 1.197 nan 8.270 nan 0.000 0.319 68 T N 1.677 116.238 114.554 0.011 0.000 2.680 68 T HA -0.267 4.077 4.350 -0.010 0.000 0.268 68 T C 1.723 176.416 174.700 -0.012 0.000 1.033 68 T CA 2.120 64.210 62.100 -0.017 0.000 1.152 68 T CB 0.042 68.878 68.868 -0.053 0.000 0.859 68 T HN 0.404 nan 8.240 nan 0.000 0.452 69 R N 0.432 120.928 120.500 -0.006 0.000 2.073 69 R HA 0.137 4.471 4.340 -0.010 0.000 0.229 69 R C 2.900 179.230 176.300 0.049 0.000 1.120 69 R CA 1.023 57.127 56.100 0.006 0.000 0.967 69 R CB -0.461 29.841 30.300 0.005 0.000 0.862 69 R HN 0.371 nan 8.270 nan 0.000 0.436 70 A N 1.394 124.250 122.820 0.060 0.000 1.917 70 A HA -0.202 4.112 4.320 -0.010 0.000 0.219 70 A C 2.106 179.755 177.584 0.108 0.000 1.182 70 A CA 1.538 53.626 52.037 0.085 0.000 0.633 70 A CB -0.534 18.509 19.000 0.073 0.000 0.819 70 A HN 0.203 nan 8.150 nan 0.000 0.448 71 I N -0.879 119.740 120.570 0.082 0.000 2.235 71 I HA -0.177 3.987 4.170 -0.010 0.000 0.241 71 I C 2.427 178.620 176.117 0.127 0.000 1.085 71 I CA 0.845 62.203 61.300 0.098 0.000 1.378 71 I CB -0.427 37.603 38.000 0.052 0.000 1.076 71 I HN 0.249 nan 8.210 nan 0.000 0.415 72 L N 0.728 121.990 121.223 0.066 0.000 2.012 72 L HA -0.261 4.073 4.340 -0.010 0.000 0.210 72 L C 2.455 179.356 176.870 0.052 0.000 1.073 72 L CA 1.483 56.350 54.840 0.046 0.000 0.748 72 L CB -0.781 41.267 42.059 -0.019 0.000 0.891 72 L HN 0.332 nan 8.230 nan 0.000 0.431 73 N N -0.516 118.231 118.700 0.078 0.000 2.018 73 N HA -0.281 4.453 4.740 -0.010 0.000 0.196 73 N C 1.689 177.329 175.510 0.217 0.000 1.043 73 N CA 1.657 54.801 53.050 0.157 0.000 0.856 73 N CB -0.762 37.877 38.487 0.254 0.000 1.042 73 N HN 0.303 nan 8.380 nan 0.000 0.423 74 Y N 1.472 121.830 120.300 0.096 0.000 2.069 74 Y HA -0.192 4.347 4.550 -0.017 0.000 0.278 74 Y C 2.245 178.170 175.900 0.043 0.000 1.175 74 Y CA 1.617 59.755 58.100 0.062 0.000 1.134 74 Y CB -0.481 38.000 38.460 0.036 0.000 0.965 74 Y HN 0.052 nan 8.280 nan 0.000 0.498 75 I N -0.141 120.498 120.570 0.115 0.000 2.179 75 I HA -0.343 3.821 4.170 -0.010 0.000 0.242 75 I C 2.701 178.852 176.117 0.057 0.000 1.088 75 I CA 1.219 62.579 61.300 0.099 0.000 1.357 75 I CB -0.870 37.252 38.000 0.204 0.000 1.051 75 I HN 0.347 nan 8.210 nan 0.000 0.409 76 A N 0.031 122.867 122.820 0.027 0.000 1.948 76 A HA -0.230 4.084 4.320 -0.010 0.000 0.220 76 A C 2.486 180.105 177.584 0.057 0.000 1.177 76 A CA 2.432 54.462 52.037 -0.011 0.000 0.636 76 A CB -0.711 18.143 19.000 -0.243 0.000 0.815 76 A HN 0.403 nan 8.150 nan 0.000 0.449 77 S N -1.011 114.727 115.700 0.063 0.000 2.357 77 S HA -0.086 4.378 4.470 -0.010 0.000 0.221 77 S C 2.025 176.508 174.600 -0.195 0.000 1.031 77 S CA 1.279 59.481 58.200 0.003 0.000 0.982 77 S CB -0.204 62.982 63.200 -0.024 0.000 0.853 77 S HN 0.643 nan 8.310 nan 0.000 0.458 78 K N 0.041 120.181 120.400 -0.433 0.000 2.063 78 K HA -0.119 4.195 4.320 -0.010 0.000 0.208 78 K C 0.533 176.762 176.600 -0.619 0.000 1.048 78 K CA 1.341 57.224 56.287 -0.673 0.000 0.928 78 K CB -0.114 31.738 32.500 -1.081 0.000 0.713 78 K HN 0.409 nan 8.250 nan 0.000 0.442 79 Y N 0.407 120.650 120.300 -0.095 0.000 2.571 79 Y HA 0.220 4.762 4.550 -0.013 0.000 0.275 79 Y C -0.310 175.560 175.900 -0.051 0.000 1.179 79 Y CA -0.328 57.736 58.100 -0.061 0.000 1.242 79 Y CB -0.317 38.112 38.460 -0.051 0.000 1.126 79 Y HN 0.192 nan 8.280 nan 0.000 0.524 80 N N -0.262 118.451 118.700 0.022 0.000 2.747 80 N HA -0.215 4.519 4.740 -0.010 0.000 0.249 80 N C -0.107 175.420 175.510 0.027 0.000 1.107 80 N CA 0.493 53.552 53.050 0.015 0.000 0.707 80 N CB -1.485 37.002 38.487 0.001 0.000 1.054 80 N HN 0.365 nan 8.380 nan 0.000 0.555 81 L N -0.725 120.524 121.223 0.044 0.000 2.818 81 L HA 0.183 4.517 4.340 -0.010 0.000 0.243 81 L C 0.520 177.411 176.870 0.035 0.000 1.185 81 L CA 0.019 54.863 54.840 0.007 0.000 0.988 81 L CB 0.105 42.145 42.059 -0.031 0.000 1.292 81 L HN 0.271 nan 8.230 nan 0.000 0.519 82 Y N 1.004 121.279 120.300 -0.041 0.000 2.681 82 Y HA 0.476 5.013 4.550 -0.022 0.000 0.267 82 Y C 1.043 176.916 175.900 -0.045 0.000 1.166 82 Y CA -0.563 57.515 58.100 -0.036 0.000 1.209 82 Y CB 0.044 38.483 38.460 -0.035 0.000 1.161 82 Y HN 0.168 nan 8.280 nan 0.000 0.534 83 G N 1.372 110.248 108.800 0.128 0.000 2.757 83 G HA2 -0.280 3.675 3.960 -0.010 0.000 0.638 83 G HA3 -0.280 3.675 3.960 -0.010 0.000 0.638 83 G C 0.647 175.543 174.900 -0.007 0.000 1.344 83 G CA -0.071 45.053 45.100 0.039 0.000 0.855 83 G HN 0.401 nan 8.290 nan 0.000 0.537 84 K N -0.545 119.838 120.400 -0.028 0.000 2.370 84 K HA 0.404 4.719 4.320 -0.010 0.000 0.194 84 K C 0.394 176.963 176.600 -0.052 0.000 1.070 84 K CA 1.241 57.505 56.287 -0.039 0.000 0.998 84 K CB 0.480 32.960 32.500 -0.035 0.000 0.911 84 K HN 0.882 nan 8.250 nan 0.000 0.533 85 D N -0.201 120.163 120.400 -0.059 0.000 2.665 85 D HA 0.077 4.711 4.640 -0.010 0.000 0.287 85 D C 0.730 176.981 176.300 -0.082 0.000 1.266 85 D CA -0.822 53.138 54.000 -0.067 0.000 0.830 85 D CB 0.415 41.186 40.800 -0.049 0.000 1.356 85 D HN 0.038 nan 8.370 nan 0.000 0.437 86 I N -2.256 118.265 120.570 -0.082 0.000 2.830 86 I HA -0.004 4.160 4.170 -0.010 0.000 0.263 86 I C 1.438 177.514 176.117 -0.068 0.000 1.230 86 I CA 0.581 61.826 61.300 -0.092 0.000 1.480 86 I CB -0.191 37.759 38.000 -0.084 0.000 1.095 86 I HN 0.182 nan 8.210 nan 0.000 0.455 87 K N 1.185 121.554 120.400 -0.052 0.000 2.155 87 K HA -0.075 4.239 4.320 -0.010 0.000 0.203 87 K C 1.960 178.532 176.600 -0.047 0.000 1.052 87 K CA 1.376 57.639 56.287 -0.040 0.000 0.948 87 K CB -0.074 32.409 32.500 -0.028 0.000 0.728 87 K HN 0.493 nan 8.250 nan 0.000 0.448 88 E N 0.918 121.088 120.200 -0.050 0.000 2.072 88 E HA -0.123 4.222 4.350 -0.010 0.000 0.190 88 E C 1.818 178.390 176.600 -0.048 0.000 0.982 88 E CA 0.884 57.253 56.400 -0.051 0.000 0.803 88 E CB 0.181 29.859 29.700 -0.037 0.000 0.755 88 E HN 0.188 nan 8.360 nan 0.000 0.453 89 K N 0.473 120.842 120.400 -0.051 0.000 2.103 89 K HA -0.162 4.152 4.320 -0.010 0.000 0.207 89 K C 2.161 178.760 176.600 -0.001 0.000 1.048 89 K CA 1.063 57.334 56.287 -0.026 0.000 0.930 89 K CB -0.139 32.243 32.500 -0.198 0.000 0.716 89 K HN 0.042 nan 8.250 nan 0.000 0.444 90 A N 1.675 124.470 122.820 -0.043 0.000 1.877 90 A HA -0.135 4.179 4.320 -0.010 0.000 0.216 90 A C 2.164 179.699 177.584 -0.082 0.000 1.186 90 A CA 1.223 53.238 52.037 -0.037 0.000 0.620 90 A CB -0.629 18.352 19.000 -0.032 0.000 0.822 90 A HN 0.144 nan 8.150 nan 0.000 0.443 91 L N -0.733 120.390 121.223 -0.166 0.000 2.046 91 L HA -0.164 4.170 4.340 -0.010 0.000 0.208 91 L C 2.530 178.969 176.870 -0.720 0.000 1.077 91 L CA 1.244 55.828 54.840 -0.428 0.000 0.747 91 L CB -0.614 41.208 42.059 -0.395 0.000 0.896 91 L HN 0.366 nan 8.230 nan 0.000 0.432 92 I N -0.101 120.261 120.570 -0.346 0.000 2.226 92 I HA -0.298 3.866 4.170 -0.010 0.000 0.245 92 I C 2.180 178.300 176.117 0.005 0.000 1.100 92 I CA 1.266 62.476 61.300 -0.149 0.000 1.374 92 I CB -0.302 37.736 38.000 0.064 0.000 1.057 92 I HN 0.269 nan 8.210 nan 0.000 0.413 93 D N 0.312 120.748 120.400 0.060 0.000 2.117 93 D HA -0.198 4.436 4.640 -0.010 0.000 0.198 93 D C 2.102 178.469 176.300 0.113 0.000 0.982 93 D CA 1.193 55.263 54.000 0.116 0.000 0.828 93 D CB -0.165 40.709 40.800 0.123 0.000 0.967 93 D HN 0.286 nan 8.370 nan 0.000 0.464 94 M N -0.320 119.331 119.600 0.084 0.000 2.108 94 M HA -0.241 4.233 4.480 -0.010 0.000 0.261 94 M C 1.745 178.263 176.300 0.364 0.000 1.066 94 M CA 1.407 56.808 55.300 0.170 0.000 1.107 94 M CB -0.017 32.663 32.600 0.135 0.000 1.356 94 M HN -0.035 nan 8.290 nan 0.000 0.406 95 Y N 0.725 121.157 120.300 0.219 0.000 2.184 95 Y HA -0.136 4.405 4.550 -0.015 0.000 0.290 95 Y C 2.379 178.481 175.900 0.336 0.000 1.129 95 Y CA 1.344 59.673 58.100 0.382 0.000 1.144 95 Y CB -1.402 37.292 38.460 0.390 0.000 0.995 95 Y HN 0.460 nan 8.280 nan 0.000 0.513 96 I N -2.086 118.696 120.570 0.354 0.000 2.546 96 I HA -0.082 4.082 4.170 -0.010 0.000 0.255 96 I C 1.692 177.885 176.117 0.127 0.000 1.163 96 I CA 1.494 62.913 61.300 0.199 0.000 1.457 96 I CB -0.341 37.756 38.000 0.161 0.000 1.092 96 I HN -0.080 nan 8.210 nan 0.000 0.434 97 E N 1.801 122.090 120.200 0.148 0.000 2.274 97 E HA -0.024 4.320 4.350 -0.010 0.000 0.194 97 E C 2.242 178.924 176.600 0.136 0.000 0.996 97 E CA 1.129 57.591 56.400 0.104 0.000 0.840 97 E CB -0.100 29.658 29.700 0.096 0.000 0.772 97 E HN 0.714 nan 8.360 nan 0.000 0.491 98 G N 0.606 109.548 108.800 0.235 0.000 2.453 98 G HA2 -0.101 3.853 3.960 -0.010 0.000 0.215 98 G HA3 -0.101 3.853 3.960 -0.010 0.000 0.215 98 G C 1.693 176.682 174.900 0.148 0.000 1.147 98 G CA -0.040 45.238 45.100 0.297 0.000 0.802 98 G HN 0.168 nan 8.290 nan 0.000 0.535 99 I N 1.364 122.051 120.570 0.195 0.000 2.353 99 I HA -0.070 4.094 4.170 -0.010 0.000 0.248 99 I C 3.163 179.232 176.117 -0.081 0.000 1.119 99 I CA 0.867 62.182 61.300 0.025 0.000 1.417 99 I CB -0.012 37.978 38.000 -0.016 0.000 1.078 99 I HN 0.206 nan 8.210 nan 0.000 0.421 100 A N 0.262 123.049 122.820 -0.056 0.000 1.969 100 A HA -0.207 4.107 4.320 -0.010 0.000 0.218 100 A C 1.923 179.458 177.584 -0.083 0.000 1.169 100 A CA 1.824 53.813 52.037 -0.080 0.000 0.635 100 A CB -0.452 18.508 19.000 -0.067 0.000 0.810 100 A HN 0.299 nan 8.150 nan 0.000 0.445 101 D N -0.524 119.826 120.400 -0.083 0.000 2.097 101 D HA -0.099 4.535 4.640 -0.010 0.000 0.197 101 D C 1.846 178.040 176.300 -0.178 0.000 0.984 101 D CA 1.131 55.085 54.000 -0.077 0.000 0.826 101 D CB -0.340 40.479 40.800 0.032 0.000 0.973 101 D HN 0.322 nan 8.370 nan 0.000 0.460 102 L N 0.640 121.603 121.223 -0.434 0.000 2.093 102 L HA 0.076 4.410 4.340 -0.010 0.000 0.208 102 L C 2.114 178.874 176.870 -0.184 0.000 1.085 102 L CA 1.847 56.421 54.840 -0.444 0.000 0.755 102 L CB -0.906 40.685 42.059 -0.779 0.000 0.904 102 L HN 0.059 nan 8.230 nan 0.000 0.435 103 G N -1.349 107.370 108.800 -0.136 0.000 2.443 103 G HA2 -0.293 3.662 3.960 -0.010 0.000 0.219 103 G HA3 -0.293 3.662 3.960 -0.010 0.000 0.219 103 G C 1.468 176.345 174.900 -0.038 0.000 1.131 103 G CA 0.828 45.901 45.100 -0.044 0.000 0.775 103 G HN 0.447 nan 8.290 nan 0.000 0.547 104 E N 0.468 120.634 120.200 -0.057 0.000 2.047 104 E HA -0.049 4.295 4.350 -0.010 0.000 0.191 104 E C 2.599 179.185 176.600 -0.023 0.000 0.987 104 E CA 0.920 57.295 56.400 -0.042 0.000 0.799 104 E CB -0.328 29.345 29.700 -0.045 0.000 0.752 104 E HN 0.442 nan 8.360 nan 0.000 0.449 105 M N -0.194 119.391 119.600 -0.026 0.000 2.088 105 M HA -0.223 4.252 4.480 -0.010 0.000 0.256 105 M C 2.285 178.587 176.300 0.003 0.000 1.071 105 M CA 1.806 57.102 55.300 -0.007 0.000 1.097 105 M CB -0.540 32.054 32.600 -0.010 0.000 1.315 105 M HN 0.170 nan 8.290 nan 0.000 0.406 106 I N -0.000 120.566 120.570 -0.007 0.000 2.226 106 I HA -0.273 3.891 4.170 -0.010 0.000 0.245 106 I C 2.416 178.527 176.117 -0.011 0.000 1.100 106 I CA 0.813 62.110 61.300 -0.004 0.000 1.374 106 I CB -0.511 37.497 38.000 0.013 0.000 1.057 106 I HN 0.302 nan 8.210 nan 0.000 0.413 107 L N 0.906 122.126 121.223 -0.006 0.000 2.083 107 L HA -0.145 4.189 4.340 -0.010 0.000 0.209 107 L C 2.104 179.071 176.870 0.162 0.000 1.083 107 L CA 1.916 56.777 54.840 0.035 0.000 0.752 107 L CB -0.502 41.565 42.059 0.012 0.000 0.899 107 L HN 0.156 nan 8.230 nan 0.000 0.433 108 L N -1.189 120.107 121.223 0.121 0.000 2.418 108 L HA -0.051 4.283 4.340 -0.010 0.000 0.218 108 L C 2.365 179.358 176.870 0.204 0.000 1.125 108 L CA 0.213 55.167 54.840 0.189 0.000 0.835 108 L CB -0.552 41.548 42.059 0.068 0.000 0.953 108 L HN 0.347 nan 8.230 nan 0.000 0.454 109 L N 2.031 123.316 121.223 0.104 0.000 1.990 109 L HA -0.138 4.196 4.340 -0.010 0.000 0.213 109 L C -0.412 176.474 176.870 0.026 0.000 1.072 109 L CA 2.260 57.133 54.840 0.055 0.000 0.755 109 L CB -1.429 40.641 42.059 0.018 0.000 0.889 109 L HN 0.121 nan 8.230 nan 0.000 0.432 110 P HA -0.146 nan 4.420 nan 0.000 0.230 110 P C 1.133 178.263 177.300 -0.285 0.000 1.158 110 P CA 1.420 64.397 63.100 -0.206 0.000 0.769 110 P CB -0.203 31.284 31.700 -0.356 0.000 0.807 111 F N -0.539 119.445 119.950 0.058 0.000 2.727 111 F HA 0.138 4.660 4.527 -0.007 0.000 0.302 111 F C 1.320 177.168 175.800 0.079 0.000 1.097 111 F CA 0.030 58.090 58.000 0.100 0.000 1.330 111 F CB -0.679 38.408 39.000 0.145 0.000 1.084 111 F HN -0.266 nan 8.300 nan 0.000 0.578 112 T N 0.762 115.421 114.554 0.174 0.000 2.900 112 T HA 0.024 4.368 4.350 -0.010 0.000 0.307 112 T C 0.280 175.029 174.700 0.082 0.000 1.065 112 T CA -0.424 61.744 62.100 0.113 0.000 1.105 112 T CB 0.471 69.381 68.868 0.070 0.000 0.979 112 T HN 0.112 nan 8.240 nan 0.000 0.544 113 Q N 2.343 122.185 119.800 0.069 0.000 2.304 113 Q HA 0.002 4.336 4.340 -0.010 0.000 0.301 113 Q C -1.461 174.557 176.000 0.030 0.000 1.063 113 Q CA -1.097 54.735 55.803 0.048 0.000 0.947 113 Q CB 0.344 29.107 28.738 0.041 0.000 1.201 113 Q HN 0.371 nan 8.270 nan 0.000 0.389 114 P HA -0.253 nan 4.420 nan 0.000 0.220 114 P C 0.585 177.890 177.300 0.008 0.000 1.144 114 P CA 1.332 64.437 63.100 0.008 0.000 0.800 114 P CB 0.234 31.936 31.700 0.004 0.000 0.772 115 E N -0.663 119.544 120.200 0.012 0.000 2.251 115 E HA -0.048 4.296 4.350 -0.010 0.000 0.194 115 E C 1.671 178.279 176.600 0.013 0.000 0.964 115 E CA 0.560 56.967 56.400 0.011 0.000 0.868 115 E CB -0.905 28.802 29.700 0.011 0.000 0.828 115 E HN 0.251 nan 8.360 nan 0.000 0.481 116 E N 0.997 121.207 120.200 0.018 0.000 2.333 116 E HA -0.146 4.198 4.350 -0.010 0.000 0.198 116 E C 1.969 178.581 176.600 0.020 0.000 1.007 116 E CA 0.664 57.076 56.400 0.021 0.000 0.845 116 E CB 0.054 29.771 29.700 0.028 0.000 0.766 116 E HN 0.408 nan 8.360 nan 0.000 0.507 117 Q N 0.225 120.035 119.800 0.017 0.000 2.119 117 Q HA -0.154 4.181 4.340 -0.010 0.000 0.201 117 Q C 1.694 177.701 176.000 0.011 0.000 0.972 117 Q CA 1.036 56.848 55.803 0.014 0.000 0.847 117 Q CB 0.113 28.855 28.738 0.007 0.000 0.903 117 Q HN 0.263 nan 8.270 nan 0.000 0.433 118 D N 0.094 120.500 120.400 0.009 0.000 2.178 118 D HA -0.113 4.521 4.640 -0.010 0.000 0.202 118 D C 1.677 177.983 176.300 0.009 0.000 0.974 118 D CA 1.145 55.150 54.000 0.008 0.000 0.841 118 D CB 0.146 40.950 40.800 0.007 0.000 0.953 118 D HN 0.242 nan 8.370 nan 0.000 0.478 119 A N 1.440 124.267 122.820 0.011 0.000 1.897 119 A HA -0.126 4.188 4.320 -0.010 0.000 0.215 119 A C 2.112 179.704 177.584 0.013 0.000 1.181 119 A CA 0.902 52.946 52.037 0.011 0.000 0.620 119 A CB -0.118 18.889 19.000 0.012 0.000 0.821 119 A HN -0.024 nan 8.150 nan 0.000 0.443 120 K N -0.441 119.968 120.400 0.015 0.000 2.063 120 K HA -0.162 4.152 4.320 -0.010 0.000 0.208 120 K C 1.915 178.524 176.600 0.014 0.000 1.048 120 K CA 1.439 57.736 56.287 0.018 0.000 0.928 120 K CB -0.770 31.744 32.500 0.023 0.000 0.713 120 K HN 0.455 nan 8.250 nan 0.000 0.442 121 L N 1.161 122.391 121.223 0.011 0.000 2.017 121 L HA -0.116 4.218 4.340 -0.010 0.000 0.208 121 L C 2.260 179.133 176.870 0.005 0.000 1.073 121 L CA 2.036 56.881 54.840 0.008 0.000 0.745 121 L CB -0.782 41.282 42.059 0.007 0.000 0.894 121 L HN 0.152 nan 8.230 nan 0.000 0.432 122 A N -0.722 122.102 122.820 0.007 0.000 1.940 122 A HA -0.233 4.081 4.320 -0.010 0.000 0.219 122 A C 2.276 179.863 177.584 0.005 0.000 1.176 122 A CA 2.113 54.153 52.037 0.005 0.000 0.631 122 A CB -0.987 18.017 19.000 0.006 0.000 0.814 122 A HN 0.501 nan 8.150 nan 0.000 0.446 123 L N -0.572 120.657 121.223 0.010 0.000 2.109 123 L HA -0.024 4.310 4.340 -0.010 0.000 0.207 123 L C 2.220 179.101 176.870 0.018 0.000 1.086 123 L CA 1.354 56.203 54.840 0.015 0.000 0.760 123 L CB -0.254 41.817 42.059 0.020 0.000 0.910 123 L HN 0.424 nan 8.230 nan 0.000 0.437 124 I N -1.095 119.481 120.570 0.010 0.000 2.252 124 I HA -0.314 3.850 4.170 -0.010 0.000 0.245 124 I C 2.388 178.489 176.117 -0.027 0.000 1.102 124 I CA 1.174 62.473 61.300 -0.001 0.000 1.385 124 I CB -0.274 37.722 38.000 -0.007 0.000 1.064 124 I HN 0.323 nan 8.210 nan 0.000 0.414 125 Q N 0.108 119.894 119.800 -0.023 0.000 2.170 125 Q HA -0.260 4.074 4.340 -0.010 0.000 0.203 125 Q C 2.081 178.062 176.000 -0.031 0.000 0.976 125 Q CA 1.569 57.351 55.803 -0.035 0.000 0.858 125 Q CB -0.059 28.671 28.738 -0.014 0.000 0.907 125 Q HN 0.498 nan 8.270 nan 0.000 0.433 126 E N 0.265 120.458 120.200 -0.012 0.000 2.051 126 E HA -0.118 4.226 4.350 -0.010 0.000 0.189 126 E C 1.665 178.260 176.600 -0.009 0.000 0.979 126 E CA 0.630 57.027 56.400 -0.006 0.000 0.803 126 E CB 0.333 30.033 29.700 0.000 0.000 0.761 126 E HN 0.030 nan 8.360 nan 0.000 0.451 127 K N 0.013 120.424 120.400 0.018 0.000 2.211 127 K HA -0.053 4.261 4.320 -0.010 0.000 0.203 127 K C 2.113 178.774 176.600 0.102 0.000 1.050 127 K CA 1.206 57.532 56.287 0.065 0.000 0.945 127 K CB -0.304 32.327 32.500 0.217 0.000 0.732 127 K HN 0.172 nan 8.250 nan 0.000 0.451 128 T N 1.348 115.891 114.554 -0.018 0.000 2.732 128 T HA -0.079 4.266 4.350 -0.010 0.000 0.261 128 T C 1.946 176.439 174.700 -0.345 0.000 1.040 128 T CA 1.022 62.954 62.100 -0.280 0.000 1.145 128 T CB 0.050 68.607 68.868 -0.519 0.000 0.866 128 T HN 0.201 nan 8.240 nan 0.000 0.427 129 K N 0.768 121.074 120.400 -0.156 0.000 2.057 129 K HA -0.059 4.255 4.320 -0.010 0.000 0.206 129 K C 1.758 178.439 176.600 0.136 0.000 1.050 129 K CA 1.128 57.455 56.287 0.068 0.000 0.935 129 K CB -0.028 32.525 32.500 0.088 0.000 0.715 129 K HN 0.156 nan 8.250 nan 0.000 0.439 130 N N -0.101 118.619 118.700 0.033 0.000 2.405 130 N HA -0.042 4.692 4.740 -0.010 0.000 0.175 130 N C 1.558 177.038 175.510 -0.050 0.000 1.051 130 N CA 0.598 53.658 53.050 0.016 0.000 0.899 130 N CB 0.442 38.922 38.487 -0.012 0.000 1.000 130 N HN 0.234 nan 8.380 nan 0.000 0.451 131 R N -1.138 119.286 120.500 -0.126 0.000 2.502 131 R HA 0.143 4.477 4.340 -0.010 0.000 0.174 131 R C 1.317 177.410 176.300 -0.346 0.000 1.201 131 R CA 0.084 55.998 56.100 -0.311 0.000 1.151 131 R CB -0.206 29.770 30.300 -0.540 0.000 1.202 131 R HN -0.070 nan 8.270 nan 0.000 0.509 132 Y N 0.014 120.268 120.300 -0.076 0.000 2.176 132 Y HA -0.011 4.533 4.550 -0.010 0.000 0.291 132 Y C 2.068 177.990 175.900 0.037 0.000 1.122 132 Y CA 1.067 59.137 58.100 -0.051 0.000 1.128 132 Y CB -0.404 38.125 38.460 0.116 0.000 1.005 132 Y HN 0.042 nan 8.280 nan 0.000 0.509 133 F N 0.120 119.996 119.950 -0.122 0.000 2.095 133 F HA -0.125 4.394 4.527 -0.014 0.000 0.298 133 F C -0.482 174.998 175.800 -0.532 0.000 1.104 133 F CA 0.791 58.484 58.000 -0.511 0.000 1.232 133 F CB -2.299 35.967 39.000 -1.222 0.000 0.987 133 F HN 0.060 nan 8.300 nan 0.000 0.475 134 P HA -0.138 nan 4.420 nan 0.000 0.217 134 P C 1.606 178.873 177.300 -0.056 0.000 1.150 134 P CA 2.212 65.367 63.100 0.091 0.000 0.832 134 P CB -0.214 31.565 31.700 0.132 0.000 0.787 135 A N -0.999 121.700 122.820 -0.202 0.000 1.883 135 A HA -0.210 4.104 4.320 -0.010 0.000 0.217 135 A C 1.910 179.236 177.584 -0.430 0.000 1.186 135 A CA 1.739 53.548 52.037 -0.381 0.000 0.624 135 A CB -1.819 16.819 19.000 -0.604 0.000 0.822 135 A HN 0.088 nan 8.150 nan 0.000 0.444 136 F N -0.457 119.405 119.950 -0.146 0.000 2.206 136 F HA 0.020 4.535 4.527 -0.020 0.000 0.298 136 F C 2.276 177.966 175.800 -0.183 0.000 1.090 136 F CA 1.292 59.163 58.000 -0.215 0.000 1.323 136 F CB -0.674 38.195 39.000 -0.218 0.000 1.028 136 F HN 0.291 nan 8.300 nan 0.000 0.492 137 E N 0.902 121.113 120.200 0.018 0.000 2.110 137 E HA -0.210 4.135 4.350 -0.010 0.000 0.193 137 E C 2.204 178.799 176.600 -0.008 0.000 0.988 137 E CA 1.295 57.720 56.400 0.041 0.000 0.804 137 E CB -0.172 29.657 29.700 0.215 0.000 0.745 137 E HN 0.212 nan 8.360 nan 0.000 0.458 138 K N -0.286 120.095 120.400 -0.032 0.000 2.097 138 K HA -0.116 4.198 4.320 -0.010 0.000 0.206 138 K C 1.884 178.420 176.600 -0.107 0.000 1.049 138 K CA 1.382 57.633 56.287 -0.061 0.000 0.933 138 K CB 0.019 32.479 32.500 -0.067 0.000 0.717 138 K HN 0.087 nan 8.250 nan 0.000 0.442 139 V N 1.654 121.487 119.914 -0.134 0.000 2.427 139 V HA -0.225 3.889 4.120 -0.010 0.000 0.248 139 V C 2.242 178.094 176.094 -0.404 0.000 1.051 139 V CA 1.364 63.567 62.300 -0.162 0.000 1.048 139 V CB -0.318 31.428 31.823 -0.129 0.000 0.666 139 V HN 0.281 nan 8.190 nan 0.000 0.456 140 L N -0.216 120.834 121.223 -0.288 0.000 2.044 140 L HA -0.141 4.193 4.340 -0.010 0.000 0.205 140 L C 2.576 179.258 176.870 -0.313 0.000 1.075 140 L CA 1.762 56.402 54.840 -0.333 0.000 0.747 140 L CB -0.663 41.327 42.059 -0.115 0.000 0.903 140 L HN 0.251 nan 8.230 nan 0.000 0.435 141 K N -0.170 120.123 120.400 -0.178 0.000 2.057 141 K HA -0.195 4.119 4.320 -0.010 0.000 0.207 141 K C 2.419 178.949 176.600 -0.117 0.000 1.049 141 K CA 1.556 57.778 56.287 -0.108 0.000 0.931 141 K CB -0.041 32.424 32.500 -0.058 0.000 0.714 141 K HN 0.093 nan 8.250 nan 0.000 0.440 142 S N 0.321 115.928 115.700 -0.156 0.000 2.353 142 S HA -0.196 4.269 4.470 -0.010 0.000 0.222 142 S C 1.772 176.350 174.600 -0.036 0.000 1.035 142 S CA 1.944 60.091 58.200 -0.089 0.000 1.025 142 S CB -0.334 62.829 63.200 -0.062 0.000 0.902 142 S HN 0.702 nan 8.310 nan 0.000 0.440 143 H N -1.817 117.278 119.070 0.043 0.000 2.622 143 H HA 0.506 5.055 4.556 -0.012 0.000 0.269 143 H C 1.328 176.680 175.328 0.039 0.000 0.977 143 H CA 0.525 56.601 56.048 0.047 0.000 1.179 143 H CB -0.670 29.131 29.762 0.065 0.000 1.458 143 H HN 0.404 nan 8.280 nan 0.000 0.531 144 G N 0.184 109.043 108.800 0.097 0.000 2.175 144 G HA2 -0.348 3.606 3.960 -0.010 0.000 0.265 144 G HA3 -0.348 3.606 3.960 -0.010 0.000 0.265 144 G C 0.091 175.094 174.900 0.171 0.000 0.979 144 G CA 0.607 45.768 45.100 0.102 0.000 0.663 144 G HN 0.609 nan 8.290 nan 0.000 0.533 145 Q N -0.646 119.386 119.800 0.386 0.000 2.212 145 Q HA 0.449 4.783 4.340 -0.010 0.000 0.238 145 Q C 0.353 176.457 176.000 0.174 0.000 0.955 145 Q CA -0.637 55.323 55.803 0.262 0.000 0.906 145 Q CB 0.763 29.600 28.738 0.165 0.000 1.215 145 Q HN 0.121 nan 8.270 nan 0.000 0.478 146 D N -0.409 120.043 120.400 0.086 0.000 2.355 146 D HA 0.039 4.673 4.640 -0.010 0.000 0.218 146 D C -0.492 175.556 176.300 -0.420 0.000 1.004 146 D CA 1.010 54.924 54.000 -0.143 0.000 0.880 146 D CB 0.309 40.992 40.800 -0.194 0.000 0.911 146 D HN 0.311 nan 8.370 nan 0.000 0.528 147 Y N -1.003 119.346 120.300 0.082 0.000 2.609 147 Y HA 0.288 4.831 4.550 -0.012 0.000 0.342 147 Y C 1.184 177.161 175.900 0.128 0.000 1.058 147 Y CA -0.933 57.210 58.100 0.072 0.000 1.055 147 Y CB 1.409 39.886 38.460 0.029 0.000 1.292 147 Y HN -0.391 nan 8.280 nan 0.000 0.476 148 L N 0.464 121.869 121.223 0.304 0.000 2.017 148 L HA -0.041 4.293 4.340 -0.010 0.000 0.208 148 L C -0.274 176.818 176.870 0.371 0.000 1.073 148 L CA 1.131 56.185 54.840 0.356 0.000 0.745 148 L CB -0.086 42.176 42.059 0.338 0.000 0.894 148 L HN 0.329 nan 8.230 nan 0.000 0.432 149 V N -1.404 118.636 119.914 0.210 0.000 2.760 149 V HA 0.559 4.673 4.120 -0.010 0.000 0.309 149 V C 0.591 176.691 176.094 0.010 0.000 1.077 149 V CA -0.267 62.087 62.300 0.091 0.000 0.910 149 V CB 1.320 33.169 31.823 0.044 0.000 1.008 149 V HN 0.370 nan 8.190 nan 0.000 0.424 150 G N 3.976 112.750 108.800 -0.044 0.000 2.155 150 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.257 150 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.257 150 G C 0.621 175.491 174.900 -0.049 0.000 0.983 150 G CA 0.951 46.022 45.100 -0.048 0.000 0.676 150 G HN 1.652 nan 8.290 nan 0.000 0.528 151 N N -1.231 117.439 118.700 -0.050 0.000 2.681 151 N HA -0.215 4.519 4.740 -0.010 0.000 0.250 151 N C 0.089 175.616 175.510 0.028 0.000 1.133 151 N CA 2.543 55.605 53.050 0.019 0.000 0.732 151 N CB -0.797 37.691 38.487 0.002 0.000 1.107 151 N HN 1.158 nan 8.380 nan 0.000 0.559 152 K N -0.150 120.208 120.400 -0.071 0.000 2.498 152 K HA 0.428 4.742 4.320 -0.010 0.000 0.254 152 K C -0.781 175.557 176.600 -0.436 0.000 0.933 152 K CA -0.956 55.152 56.287 -0.298 0.000 0.806 152 K CB 1.007 33.408 32.500 -0.165 0.000 1.301 152 K HN 0.095 nan 8.250 nan 0.000 0.432 153 L N 3.196 123.912 121.223 -0.844 0.000 2.578 153 L HA 0.142 4.476 4.340 -0.010 0.000 0.279 153 L C -0.614 176.144 176.870 -0.186 0.000 1.227 153 L CA 1.218 55.750 54.840 -0.513 0.000 0.900 153 L CB 0.444 42.237 42.059 -0.444 0.000 1.144 153 L HN 0.767 nan 8.230 nan 0.000 0.496 154 S N 3.812 119.468 115.700 -0.073 0.000 2.685 154 S HA 0.521 4.985 4.470 -0.010 0.000 0.282 154 S C 0.737 175.272 174.600 -0.109 0.000 1.159 154 S CA -0.425 57.737 58.200 -0.062 0.000 0.833 154 S CB 1.248 64.437 63.200 -0.018 0.000 1.151 154 S HN 0.823 nan 8.310 nan 0.000 0.485 155 R N 0.234 120.627 120.500 -0.180 0.000 2.127 155 R HA -0.030 4.304 4.340 -0.010 0.000 0.238 155 R C 1.984 177.995 176.300 -0.481 0.000 1.134 155 R CA 1.541 57.399 56.100 -0.402 0.000 0.975 155 R CB -1.204 28.856 30.300 -0.401 0.000 0.865 155 R HN 0.656 nan 8.270 nan 0.000 0.447 156 A N 2.132 124.848 122.820 -0.172 0.000 1.908 156 A HA -0.199 4.116 4.320 -0.010 0.000 0.218 156 A C 1.624 179.153 177.584 -0.092 0.000 1.181 156 A CA 1.818 53.833 52.037 -0.037 0.000 0.627 156 A CB -0.443 18.633 19.000 0.126 0.000 0.818 156 A HN 0.408 nan 8.150 nan 0.000 0.445 157 D N 0.120 120.484 120.400 -0.060 0.000 2.144 157 D HA -0.129 4.505 4.640 -0.010 0.000 0.199 157 D C 1.914 178.152 176.300 -0.104 0.000 0.984 157 D CA 1.115 55.094 54.000 -0.035 0.000 0.834 157 D CB -0.277 40.590 40.800 0.113 0.000 0.955 157 D HN 0.362 nan 8.370 nan 0.000 0.465 158 I N 1.378 121.840 120.570 -0.180 0.000 2.163 158 I HA -0.207 3.957 4.170 -0.010 0.000 0.240 158 I C 2.335 178.294 176.117 -0.263 0.000 1.081 158 I CA 1.317 62.505 61.300 -0.186 0.000 1.353 158 I CB -1.524 36.338 38.000 -0.231 0.000 1.054 158 I HN 0.102 nan 8.210 nan 0.000 0.407 159 H N 0.405 119.359 119.070 -0.194 0.000 2.387 159 H HA -0.128 4.434 4.556 0.010 0.000 0.299 159 H C 2.151 177.284 175.328 -0.325 0.000 1.090 159 H CA 1.224 57.114 56.048 -0.263 0.000 1.332 159 H CB -0.589 29.065 29.762 -0.180 0.000 1.386 159 H HN 0.210 nan 8.280 nan 0.000 0.516 160 L N 0.536 121.632 121.223 -0.211 0.000 2.027 160 L HA -0.083 4.251 4.340 -0.010 0.000 0.206 160 L C 2.347 179.037 176.870 -0.299 0.000 1.074 160 L CA 1.115 55.760 54.840 -0.324 0.000 0.745 160 L CB -0.749 41.022 42.059 -0.481 0.000 0.898 160 L HN -0.026 nan 8.230 nan 0.000 0.433 161 V N 0.079 119.837 119.914 -0.261 0.000 2.407 161 V HA -0.290 3.824 4.120 -0.010 0.000 0.248 161 V C 2.607 178.532 176.094 -0.281 0.000 1.055 161 V CA 1.884 64.069 62.300 -0.191 0.000 1.049 161 V CB -0.759 31.049 31.823 -0.025 0.000 0.662 161 V HN 0.614 nan 8.190 nan 0.000 0.455 162 E N -0.043 119.731 120.200 -0.710 0.000 2.086 162 E HA -0.313 4.031 4.350 -0.010 0.000 0.200 162 E C 2.197 178.288 176.600 -0.848 0.000 1.012 162 E CA 1.988 57.644 56.400 -1.241 0.000 0.812 162 E CB -0.160 28.628 29.700 -1.518 0.000 0.743 162 E HN 0.467 nan 8.360 nan 0.000 0.453 163 L N 0.912 121.844 121.223 -0.484 0.000 2.017 163 L HA -0.178 4.157 4.340 -0.010 0.000 0.208 163 L C 2.342 179.140 176.870 -0.120 0.000 1.073 163 L CA 1.464 56.167 54.840 -0.227 0.000 0.745 163 L CB -0.394 41.608 42.059 -0.095 0.000 0.894 163 L HN 0.231 nan 8.230 nan 0.000 0.432 164 L N -1.787 119.359 121.223 -0.129 0.000 2.081 164 L HA -0.302 4.032 4.340 -0.010 0.000 0.212 164 L C 2.503 179.291 176.870 -0.138 0.000 1.080 164 L CA 1.561 56.345 54.840 -0.093 0.000 0.754 164 L CB -0.941 40.979 42.059 -0.231 0.000 0.893 164 L HN 0.310 nan 8.230 nan 0.000 0.433 165 Y N -1.208 119.002 120.300 -0.151 0.000 2.242 165 Y HA -0.238 4.305 4.550 -0.012 0.000 0.291 165 Y C 2.447 178.368 175.900 0.035 0.000 1.137 165 Y CA 1.457 59.516 58.100 -0.068 0.000 1.181 165 Y CB -0.422 38.012 38.460 -0.042 0.000 0.989 165 Y HN 0.082 nan 8.280 nan 0.000 0.527 166 Y N -2.015 118.398 120.300 0.189 0.000 2.395 166 Y HA -0.098 4.443 4.550 -0.016 0.000 0.293 166 Y C 2.376 178.325 175.900 0.082 0.000 1.123 166 Y CA 0.027 58.201 58.100 0.123 0.000 1.227 166 Y CB -1.241 37.266 38.460 0.079 0.000 1.012 166 Y HN -0.109 nan 8.280 nan 0.000 0.552 167 V N 0.241 120.276 119.914 0.202 0.000 2.270 167 V HA -0.264 3.850 4.120 -0.010 0.000 0.245 167 V C 2.372 178.535 176.094 0.116 0.000 1.043 167 V CA 2.078 64.457 62.300 0.131 0.000 1.014 167 V CB -0.545 31.367 31.823 0.148 0.000 0.645 167 V HN 0.370 nan 8.190 nan 0.000 0.447 168 E N 0.175 120.439 120.200 0.107 0.000 2.147 168 E HA -0.314 4.031 4.350 -0.010 0.000 0.199 168 E C 2.121 178.783 176.600 0.104 0.000 1.005 168 E CA 1.985 58.434 56.400 0.082 0.000 0.810 168 E CB -0.064 29.650 29.700 0.022 0.000 0.736 168 E HN 0.729 nan 8.360 nan 0.000 0.460 169 E N -0.404 119.883 120.200 0.145 0.000 2.106 169 E HA -0.168 4.176 4.350 -0.010 0.000 0.192 169 E C 1.979 178.636 176.600 0.095 0.000 0.984 169 E CA 0.721 57.203 56.400 0.137 0.000 0.806 169 E CB 0.095 29.907 29.700 0.186 0.000 0.750 169 E HN 0.197 nan 8.360 nan 0.000 0.458 170 L N 0.279 121.557 121.223 0.091 0.000 2.249 170 L HA 0.106 4.440 4.340 -0.010 0.000 0.207 170 L C 0.120 177.016 176.870 0.045 0.000 1.090 170 L CA 1.004 55.879 54.840 0.058 0.000 0.802 170 L CB 0.493 42.583 42.059 0.051 0.000 0.947 170 L HN -0.061 nan 8.230 nan 0.000 0.453 171 D N -2.401 118.029 120.400 0.051 0.000 2.251 171 D HA 0.052 4.686 4.640 -0.010 0.000 0.210 171 D C 0.780 177.116 176.300 0.060 0.000 1.304 171 D CA 0.502 54.528 54.000 0.044 0.000 0.912 171 D CB 0.882 41.698 40.800 0.027 0.000 1.553 171 D HN 0.008 nan 8.370 nan 0.000 0.526 172 S N 0.878 116.614 115.700 0.060 0.000 2.469 172 S HA -0.170 4.294 4.470 -0.010 0.000 0.238 172 S C 1.804 176.450 174.600 0.076 0.000 0.998 172 S CA 1.349 59.588 58.200 0.065 0.000 0.957 172 S CB -0.124 63.107 63.200 0.051 0.000 0.764 172 S HN 0.390 nan 8.310 nan 0.000 0.514 173 S N 1.821 117.564 115.700 0.071 0.000 2.436 173 S HA 0.179 4.643 4.470 -0.010 0.000 0.228 173 S C 1.759 176.433 174.600 0.124 0.000 1.014 173 S CA 0.237 58.483 58.200 0.077 0.000 0.950 173 S CB -0.809 62.422 63.200 0.052 0.000 0.784 173 S HN 0.493 nan 8.310 nan 0.000 0.504 174 L N 0.575 121.880 121.223 0.136 0.000 2.187 174 L HA 0.067 4.401 4.340 -0.010 0.000 0.213 174 L C 2.390 179.545 176.870 0.475 0.000 1.100 174 L CA 1.223 56.175 54.840 0.187 0.000 0.765 174 L CB -0.330 41.736 42.059 0.012 0.000 0.904 174 L HN 0.406 nan 8.230 nan 0.000 0.437 175 I N -1.002 119.850 120.570 0.470 0.000 3.603 175 I HA -0.157 4.007 4.170 -0.010 0.000 0.297 175 I C 2.389 178.724 176.117 0.363 0.000 1.269 175 I CA 0.509 62.136 61.300 0.545 0.000 1.361 175 I CB 0.157 38.320 38.000 0.272 0.000 1.063 175 I HN 0.276 nan 8.210 nan 0.000 0.448 176 S N 0.359 116.187 115.700 0.214 0.000 2.387 176 S HA -0.203 4.262 4.470 -0.010 0.000 0.230 176 S C 1.828 176.418 174.600 -0.016 0.000 1.035 176 S CA 1.513 59.759 58.200 0.077 0.000 1.014 176 S CB -0.813 62.413 63.200 0.044 0.000 0.836 176 S HN 0.597 nan 8.310 nan 0.000 0.466 177 S N -0.009 115.607 115.700 -0.140 0.000 2.605 177 S HA 0.363 4.828 4.470 -0.010 0.000 0.217 177 S C -0.219 174.025 174.600 -0.593 0.000 0.958 177 S CA -0.818 57.141 58.200 -0.401 0.000 0.919 177 S CB -0.651 62.228 63.200 -0.535 0.000 0.780 177 S HN 0.424 nan 8.310 nan 0.000 0.507 178 F N 2.396 122.361 119.950 0.024 0.000 2.453 178 F HA 0.443 4.968 4.527 -0.005 0.000 0.358 178 F C -1.943 173.817 175.800 -0.066 0.000 1.129 178 F CA -2.372 55.614 58.000 -0.023 0.000 1.200 178 F CB 1.547 40.521 39.000 -0.044 0.000 1.431 178 F HN 0.006 nan 8.300 nan 0.000 0.503 179 P HA -0.065 nan 4.420 nan 0.000 0.229 179 P C 1.309 178.603 177.300 -0.009 0.000 1.160 179 P CA 1.034 64.137 63.100 0.005 0.000 0.777 179 P CB 0.551 32.242 31.700 -0.015 0.000 0.814 180 L N -1.320 119.903 121.223 0.000 0.000 2.341 180 L HA 0.049 4.383 4.340 -0.010 0.000 0.214 180 L C 2.583 179.411 176.870 -0.069 0.000 1.115 180 L CA 0.545 55.366 54.840 -0.032 0.000 0.820 180 L CB -0.482 41.561 42.059 -0.026 0.000 0.944 180 L HN -0.117 nan 8.230 nan 0.000 0.452 181 L N -0.721 120.453 121.223 -0.083 0.000 2.162 181 L HA -0.084 4.250 4.340 -0.010 0.000 0.205 181 L C 2.445 179.215 176.870 -0.167 0.000 1.086 181 L CA 0.864 55.593 54.840 -0.186 0.000 0.778 181 L CB -0.346 41.498 42.059 -0.358 0.000 0.928 181 L HN 0.171 nan 8.230 nan 0.000 0.446 182 K N 0.546 120.884 120.400 -0.104 0.000 2.097 182 K HA -0.133 4.181 4.320 -0.010 0.000 0.206 182 K C 2.171 178.725 176.600 -0.076 0.000 1.049 182 K CA 1.445 57.682 56.287 -0.084 0.000 0.933 182 K CB -0.194 32.282 32.500 -0.041 0.000 0.717 182 K HN 0.259 nan 8.250 nan 0.000 0.442 183 A N 1.240 124.019 122.820 -0.070 0.000 1.929 183 A HA -0.092 4.222 4.320 -0.010 0.000 0.216 183 A C 2.081 179.611 177.584 -0.090 0.000 1.176 183 A CA 0.814 52.811 52.037 -0.066 0.000 0.628 183 A CB -0.326 18.639 19.000 -0.059 0.000 0.816 183 A HN 0.195 nan 8.150 nan 0.000 0.444 184 L N -0.117 121.038 121.223 -0.113 0.000 2.072 184 L HA -0.045 4.289 4.340 -0.010 0.000 0.205 184 L C 2.282 179.094 176.870 -0.097 0.000 1.079 184 L CA 2.366 57.126 54.840 -0.135 0.000 0.752 184 L CB -0.409 41.562 42.059 -0.148 0.000 0.906 184 L HN 0.424 nan 8.230 nan 0.000 0.436 185 K N -1.426 118.912 120.400 -0.103 0.000 2.063 185 K HA -0.177 4.137 4.320 -0.010 0.000 0.208 185 K C 1.828 178.427 176.600 -0.002 0.000 1.048 185 K CA 1.978 58.219 56.287 -0.076 0.000 0.928 185 K CB -0.146 32.253 32.500 -0.168 0.000 0.713 185 K HN 0.372 nan 8.250 nan 0.000 0.442 186 T N 0.306 114.847 114.554 -0.021 0.000 2.737 186 T HA -0.114 4.230 4.350 -0.010 0.000 0.265 186 T C 1.799 176.512 174.700 0.021 0.000 1.038 186 T CA 1.355 63.461 62.100 0.011 0.000 1.144 186 T CB -0.181 68.683 68.868 -0.007 0.000 0.866 186 T HN 0.331 nan 8.240 nan 0.000 0.434 187 R N 0.571 121.060 120.500 -0.018 0.000 2.070 187 R HA -0.077 4.257 4.340 -0.010 0.000 0.233 187 R C 2.217 178.537 176.300 0.035 0.000 1.137 187 R CA 1.389 57.475 56.100 -0.022 0.000 0.945 187 R CB -0.330 29.895 30.300 -0.124 0.000 0.845 187 R HN 0.217 nan 8.270 nan 0.000 0.430 188 I N 0.901 121.498 120.570 0.045 0.000 2.179 188 I HA -0.196 3.968 4.170 -0.010 0.000 0.242 188 I C 2.214 178.422 176.117 0.151 0.000 1.088 188 I CA 1.379 62.749 61.300 0.118 0.000 1.357 188 I CB -1.331 36.737 38.000 0.114 0.000 1.051 188 I HN 0.161 nan 8.210 nan 0.000 0.409 189 S N 1.261 117.064 115.700 0.171 0.000 2.442 189 S HA -0.135 4.329 4.470 -0.010 0.000 0.236 189 S C 1.611 176.285 174.600 0.123 0.000 1.007 189 S CA 0.970 59.288 58.200 0.197 0.000 0.965 189 S CB -0.313 63.044 63.200 0.262 0.000 0.773 189 S HN 0.458 nan 8.310 nan 0.000 0.504 190 N N 1.012 119.768 118.700 0.094 0.000 2.463 190 N HA 0.143 4.877 4.740 -0.010 0.000 0.181 190 N C -0.001 175.547 175.510 0.064 0.000 1.078 190 N CA 0.167 53.257 53.050 0.068 0.000 0.902 190 N CB -0.284 38.235 38.487 0.053 0.000 0.970 190 N HN 0.399 nan 8.380 nan 0.000 0.451 191 L N 2.191 123.462 121.223 0.079 0.000 2.534 191 L HA 0.059 4.393 4.340 -0.010 0.000 0.271 191 L C -0.968 175.930 176.870 0.047 0.000 1.178 191 L CA -1.176 53.706 54.840 0.070 0.000 0.907 191 L CB 0.261 42.372 42.059 0.087 0.000 1.164 191 L HN -0.100 nan 8.230 nan 0.000 0.482 192 P HA -0.276 nan 4.420 nan 0.000 0.222 192 P C 1.484 178.790 177.300 0.010 0.000 1.154 192 P CA 2.060 65.170 63.100 0.017 0.000 0.874 192 P CB -0.063 31.643 31.700 0.010 0.000 0.787 193 T N -4.138 110.420 114.554 0.007 0.000 2.894 193 T HA -0.015 4.330 4.350 -0.010 0.000 0.258 193 T C 1.842 176.547 174.700 0.007 0.000 1.043 193 T CA 0.973 63.069 62.100 -0.006 0.000 1.141 193 T CB -1.301 67.549 68.868 -0.030 0.000 0.873 193 T HN -0.089 nan 8.240 nan 0.000 0.449 194 V N 2.309 122.235 119.914 0.020 0.000 2.307 194 V HA -0.101 4.013 4.120 -0.010 0.000 0.245 194 V C 2.792 178.901 176.094 0.023 0.000 1.045 194 V CA 1.976 64.295 62.300 0.032 0.000 1.024 194 V CB -0.817 31.073 31.823 0.111 0.000 0.651 194 V HN 0.523 nan 8.190 nan 0.000 0.449 195 K N 0.866 121.286 120.400 0.032 0.000 2.059 195 K HA -0.326 3.988 4.320 -0.010 0.000 0.212 195 K C 2.277 178.867 176.600 -0.016 0.000 1.050 195 K CA 2.475 58.771 56.287 0.016 0.000 0.927 195 K CB -0.277 32.238 32.500 0.025 0.000 0.714 195 K HN 0.428 nan 8.250 nan 0.000 0.447 196 K N -0.458 119.938 120.400 -0.006 0.000 2.057 196 K HA -0.174 4.141 4.320 -0.010 0.000 0.207 196 K C 2.019 178.600 176.600 -0.032 0.000 1.049 196 K CA 1.465 57.741 56.287 -0.019 0.000 0.931 196 K CB -0.265 32.232 32.500 -0.006 0.000 0.714 196 K HN 0.213 nan 8.250 nan 0.000 0.440 197 F N 1.301 121.136 119.950 -0.192 0.000 2.293 197 F HA -0.030 4.492 4.527 -0.008 0.000 0.300 197 F C 1.462 177.055 175.800 -0.344 0.000 1.086 197 F CA 0.970 58.800 58.000 -0.284 0.000 1.375 197 F CB 0.144 38.909 39.000 -0.391 0.000 1.045 197 F HN -0.016 nan 8.300 nan 0.000 0.516 198 L N -0.553 120.508 121.223 -0.271 0.000 2.341 198 L HA -0.013 4.321 4.340 -0.010 0.000 0.214 198 L C 1.075 177.800 176.870 -0.242 0.000 1.115 198 L CA 0.234 54.878 54.840 -0.327 0.000 0.820 198 L CB -0.409 41.522 42.059 -0.214 0.000 0.944 198 L HN 0.041 nan 8.230 nan 0.000 0.452 199 Q N 0.080 119.774 119.800 -0.178 0.000 2.417 199 Q HA 0.154 4.488 4.340 -0.010 0.000 0.241 199 Q C -2.078 173.829 176.000 -0.154 0.000 1.008 199 Q CA -1.786 53.941 55.803 -0.127 0.000 0.901 199 Q CB 0.346 29.034 28.738 -0.084 0.000 1.259 199 Q HN -0.059 nan 8.270 nan 0.000 0.489 200 P HA -0.010 nan 4.420 nan 0.000 0.268 200 P C 0.173 177.410 177.300 -0.105 0.000 1.208 200 P CA 0.776 63.814 63.100 -0.103 0.000 0.777 200 P CB 0.404 32.065 31.700 -0.066 0.000 0.875 201 G N 0.362 109.101 108.800 -0.102 0.000 2.179 201 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.260 201 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.260 201 G C 0.399 175.235 174.900 -0.106 0.000 0.977 201 G CA 0.384 45.433 45.100 -0.085 0.000 0.641 201 G HN 0.835 nan 8.290 nan 0.000 0.533 202 S N -0.007 115.591 115.700 -0.170 0.000 2.645 202 S HA 0.625 5.089 4.470 -0.010 0.000 0.266 202 S C -1.105 173.382 174.600 -0.189 0.000 1.258 202 S CA -0.516 57.559 58.200 -0.208 0.000 0.990 202 S CB 1.673 64.653 63.200 -0.367 0.000 0.967 202 S HN 0.031 nan 8.310 nan 0.000 0.556 203 P HA 0.159 nan 4.420 nan 0.000 0.253 203 P C 0.098 177.420 177.300 0.036 0.000 1.281 203 P CA -0.057 63.092 63.100 0.082 0.000 0.792 203 P CB -0.057 31.800 31.700 0.261 0.000 1.193 204 R N 1.518 121.734 120.500 -0.473 0.000 2.537 204 R HA 0.114 4.448 4.340 -0.010 0.000 0.280 204 R C 0.109 176.316 176.300 -0.154 0.000 1.058 204 R CA 0.119 55.882 56.100 -0.561 0.000 1.057 204 R CB 0.352 29.917 30.300 -1.224 0.000 0.973 204 R HN -0.136 nan 8.270 nan 0.000 0.438 205 K N 5.163 125.587 120.400 0.039 0.000 2.118 205 K HA 0.434 4.748 4.320 -0.010 0.000 0.254 205 K C -2.274 174.375 176.600 0.081 0.000 0.961 205 K CA -1.994 54.339 56.287 0.076 0.000 0.876 205 K CB 1.530 34.116 32.500 0.144 0.000 1.077 205 K HN 0.542 nan 8.250 nan 0.000 0.440 206 P HA 0.340 nan 4.420 nan 0.000 0.278 206 P C -2.553 174.777 177.300 0.049 0.000 1.266 206 P CA -1.600 61.528 63.100 0.047 0.000 0.807 206 P CB -0.402 31.307 31.700 0.015 0.000 1.094 207 P HA 0.123 nan 4.420 nan 0.000 0.271 207 P C 0.219 177.506 177.300 -0.021 0.000 1.244 207 P CA 0.040 63.139 63.100 -0.001 0.000 0.793 207 P CB 0.061 31.762 31.700 0.002 0.000 0.984 208 M N 1.936 121.500 119.600 -0.062 0.000 2.248 208 M HA 0.097 4.572 4.480 -0.010 0.000 0.345 208 M C 0.358 176.608 176.300 -0.084 0.000 1.243 208 M CA 0.564 55.807 55.300 -0.094 0.000 1.090 208 M CB -0.878 31.584 32.600 -0.231 0.000 1.683 208 M HN 0.446 nan 8.290 nan 0.000 0.450 209 D N 1.073 121.432 120.400 -0.067 0.000 2.553 209 D HA 0.349 4.983 4.640 -0.010 0.000 0.249 209 D C 0.382 176.643 176.300 -0.064 0.000 1.062 209 D CA -0.602 53.363 54.000 -0.058 0.000 1.085 209 D CB 0.632 41.411 40.800 -0.036 0.000 1.350 209 D HN 0.336 nan 8.370 nan 0.000 0.575 210 E N -0.139 120.031 120.200 -0.051 0.000 2.153 210 E HA -0.176 4.168 4.350 -0.010 0.000 0.194 210 E C 1.508 178.085 176.600 -0.039 0.000 0.988 210 E CA 0.962 57.334 56.400 -0.047 0.000 0.811 210 E CB -0.133 29.545 29.700 -0.037 0.000 0.746 210 E HN 0.518 nan 8.360 nan 0.000 0.466 211 K N 0.738 121.118 120.400 -0.033 0.000 1.985 211 K HA -0.111 4.203 4.320 -0.010 0.000 0.210 211 K C 2.275 178.862 176.600 -0.021 0.000 1.047 211 K CA 1.727 57.998 56.287 -0.027 0.000 0.932 211 K CB -0.057 32.428 32.500 -0.026 0.000 0.716 211 K HN 0.131 nan 8.250 nan 0.000 0.439 212 S N 0.314 116.005 115.700 -0.016 0.000 2.481 212 S HA -0.084 4.380 4.470 -0.010 0.000 0.231 212 S C 1.885 176.511 174.600 0.043 0.000 0.996 212 S CA 0.457 58.664 58.200 0.013 0.000 0.942 212 S CB -0.100 63.112 63.200 0.021 0.000 0.768 212 S HN 0.215 nan 8.310 nan 0.000 0.520 213 L N 1.633 122.853 121.223 -0.006 0.000 2.109 213 L HA 0.183 4.518 4.340 -0.010 0.000 0.207 213 L C 2.593 179.470 176.870 0.012 0.000 1.086 213 L CA 1.798 56.634 54.840 -0.008 0.000 0.760 213 L CB -0.642 41.353 42.059 -0.107 0.000 0.910 213 L HN 0.267 nan 8.230 nan 0.000 0.437 214 E N -0.564 119.622 120.200 -0.024 0.000 2.170 214 E HA -0.177 4.167 4.350 -0.010 0.000 0.191 214 E C 2.055 178.628 176.600 -0.046 0.000 0.981 214 E CA 0.802 57.172 56.400 -0.050 0.000 0.830 214 E CB -0.064 29.607 29.700 -0.048 0.000 0.775 214 E HN 0.463 nan 8.360 nan 0.000 0.470 215 E N -0.141 120.047 120.200 -0.020 0.000 2.070 215 E HA -0.208 4.136 4.350 -0.010 0.000 0.197 215 E C 1.794 178.385 176.600 -0.015 0.000 1.004 215 E CA 1.706 58.093 56.400 -0.022 0.000 0.805 215 E CB -0.054 29.642 29.700 -0.007 0.000 0.744 215 E HN 0.210 nan 8.360 nan 0.000 0.451 216 S N 0.273 116.024 115.700 0.085 0.000 2.383 216 S HA -0.099 4.365 4.470 -0.010 0.000 0.227 216 S C 1.853 176.523 174.600 0.117 0.000 1.026 216 S CA 0.895 59.252 58.200 0.260 0.000 0.981 216 S CB -0.194 63.353 63.200 0.578 0.000 0.818 216 S HN 0.268 nan 8.310 nan 0.000 0.472 217 R N 1.117 121.481 120.500 -0.226 0.000 2.092 217 R HA 0.018 4.352 4.340 -0.010 0.000 0.231 217 R C 2.102 178.267 176.300 -0.225 0.000 1.119 217 R CA 0.847 56.612 56.100 -0.559 0.000 0.970 217 R CB -0.136 29.865 30.300 -0.499 0.000 0.864 217 R HN 0.219 nan 8.270 nan 0.000 0.440 218 K N 0.828 121.148 120.400 -0.134 0.000 2.025 218 K HA -0.072 4.242 4.320 -0.010 0.000 0.207 218 K C 2.110 178.649 176.600 -0.101 0.000 1.049 218 K CA 1.239 57.469 56.287 -0.095 0.000 0.933 218 K CB -0.324 32.125 32.500 -0.085 0.000 0.714 218 K HN 0.214 nan 8.250 nan 0.000 0.438 219 I N -0.272 120.192 120.570 -0.177 0.000 2.202 219 I HA -0.217 3.947 4.170 -0.010 0.000 0.242 219 I C 1.801 177.699 176.117 -0.365 0.000 1.091 219 I CA 1.400 62.480 61.300 -0.366 0.000 1.368 219 I CB -0.162 37.442 38.000 -0.660 0.000 1.058 219 I HN -0.026 nan 8.210 nan 0.000 0.410 220 F N -0.037 119.993 119.950 0.134 0.000 2.746 220 F HA 0.212 4.739 4.527 -0.001 0.000 0.297 220 F C 0.400 176.340 175.800 0.233 0.000 1.113 220 F CA -0.322 57.794 58.000 0.192 0.000 1.367 220 F CB 0.251 39.409 39.000 0.263 0.000 1.111 220 F HN -0.162 nan 8.300 nan 0.000 0.590 221 R N 0.052 120.743 120.500 0.318 0.000 3.096 221 R HA -0.171 4.163 4.340 -0.010 0.000 0.261 221 R C -1.111 175.376 176.300 0.312 0.000 0.988 221 R CA 0.370 56.593 56.100 0.206 0.000 0.661 221 R CB -2.625 27.758 30.300 0.138 0.000 1.274 221 R HN 0.527 nan 8.270 nan 0.000 0.416 222 F N 0.000 119.996 119.950 0.077 0.000 2.286 222 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 222 F CA 0.000 58.035 58.000 0.058 0.000 1.383 222 F CB 0.000 39.023 39.000 0.039 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574