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 2vct_1_E 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 0.000 177.613 177.584 0.049 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.035 19.000 0.059 0.000 0.831 3 E N 0.990 121.222 120.200 0.054 0.000 2.235 3 E HA 0.615 4.966 4.350 0.001 0.000 0.265 3 E C -0.755 175.887 176.600 0.071 0.000 0.940 3 E CA -0.822 55.610 56.400 0.054 0.000 0.819 3 E CB 1.262 30.990 29.700 0.047 0.000 1.206 3 E HN 0.470 nan 8.360 nan 0.000 0.409 4 K N 2.442 122.882 120.400 0.067 0.000 2.489 4 K HA 0.097 4.417 4.320 0.001 0.000 0.278 4 K C -2.150 174.515 176.600 0.109 0.000 1.000 4 K CA -1.153 55.186 56.287 0.088 0.000 1.012 4 K CB 0.012 32.553 32.500 0.069 0.000 0.903 4 K HN 0.444 nan 8.250 nan 0.000 0.485 5 P HA 0.022 nan 4.420 nan 0.000 0.268 5 P C -0.981 176.396 177.300 0.129 0.000 1.204 5 P CA 0.014 63.193 63.100 0.133 0.000 0.768 5 P CB 0.510 32.293 31.700 0.138 0.000 0.842 6 K N 3.212 123.673 120.400 0.101 0.000 2.307 6 K HA 0.407 4.727 4.320 0.001 0.000 0.263 6 K C -1.226 175.398 176.600 0.041 0.000 0.973 6 K CA -0.676 55.642 56.287 0.051 0.000 0.846 6 K CB 0.362 32.886 32.500 0.040 0.000 1.100 6 K HN 0.201 nan 8.250 nan 0.000 0.438 7 L N 5.044 126.237 121.223 -0.050 0.000 2.275 7 L HA 0.282 4.622 4.340 0.001 0.000 0.288 7 L C -0.215 176.593 176.870 -0.103 0.000 1.046 7 L CA -0.132 54.687 54.840 -0.035 0.000 0.805 7 L CB 1.101 43.097 42.059 -0.105 0.000 1.193 7 L HN 0.596 nan 8.230 nan 0.000 0.426 8 H N 4.574 123.697 119.070 0.089 0.000 2.581 8 H HA 0.456 5.013 4.556 0.001 0.000 0.308 8 H C -1.277 174.235 175.328 0.307 0.000 1.040 8 H CA -0.293 55.844 56.048 0.148 0.000 1.231 8 H CB 1.309 31.160 29.762 0.149 0.000 1.396 8 H HN 0.509 nan 8.280 nan 0.000 0.467 9 Y N 0.569 120.985 120.300 0.193 0.000 2.810 9 Y HA 0.041 4.591 4.550 0.001 0.000 0.355 9 Y C -0.482 175.609 175.900 0.318 0.000 1.211 9 Y CA -0.918 57.341 58.100 0.265 0.000 1.112 9 Y CB 1.059 39.665 38.460 0.243 0.000 1.383 9 Y HN 0.595 nan 8.280 nan 0.000 0.458 10 S N 1.003 116.754 115.700 0.085 0.000 2.634 10 S HA 0.170 4.641 4.470 0.001 0.000 0.261 10 S C 0.316 175.150 174.600 0.391 0.000 1.271 10 S CA -0.501 57.810 58.200 0.185 0.000 0.985 10 S CB 0.516 63.739 63.200 0.037 0.000 0.968 10 S HN 0.670 nan 8.310 nan 0.000 0.568 11 N N 1.032 119.849 118.700 0.194 0.000 2.652 11 N HA 0.155 4.896 4.740 0.001 0.000 0.259 11 N C -0.129 175.440 175.510 0.098 0.000 1.240 11 N CA -0.161 52.876 53.050 -0.021 0.000 0.951 11 N CB -1.054 37.143 38.487 -0.483 0.000 1.281 11 N HN 0.726 nan 8.380 nan 0.000 0.507 12 I N -3.532 117.202 120.570 0.272 0.000 3.133 12 I HA 0.471 4.642 4.170 0.001 0.000 0.311 12 I C 1.309 177.631 176.117 0.342 0.000 1.072 12 I CA -1.099 60.362 61.300 0.268 0.000 1.015 12 I CB 1.542 39.716 38.000 0.290 0.000 1.233 12 I HN -0.300 nan 8.210 nan 0.000 0.473 13 R N 1.637 122.292 120.500 0.257 0.000 2.070 13 R HA 0.143 4.483 4.340 0.001 0.000 0.227 13 R C 1.399 177.845 176.300 0.243 0.000 1.147 13 R CA 1.517 57.753 56.100 0.226 0.000 0.924 13 R CB -1.027 29.343 30.300 0.117 0.000 0.827 13 R HN 1.041 nan 8.270 nan 0.000 0.431 14 G N 0.664 109.626 108.800 0.269 0.000 2.602 14 G HA2 -0.391 3.570 3.960 0.001 0.000 0.306 14 G HA3 -0.391 3.570 3.960 0.001 0.000 0.306 14 G C 0.296 175.207 174.900 0.019 0.000 1.301 14 G CA 0.763 46.020 45.100 0.262 0.000 0.974 14 G HN 0.442 nan 8.290 nan 0.000 0.547 15 R N -0.638 119.771 120.500 -0.152 0.000 2.310 15 R HA 0.240 4.581 4.340 0.001 0.000 0.202 15 R C 2.251 178.324 176.300 -0.377 0.000 0.933 15 R CA 0.888 56.844 56.100 -0.240 0.000 1.054 15 R CB -0.033 30.164 30.300 -0.172 0.000 0.985 15 R HN 0.400 nan 8.270 nan 0.000 0.489 16 M N 0.313 119.567 119.600 -0.577 0.000 2.516 16 M HA 0.046 4.527 4.480 0.001 0.000 0.259 16 M C 1.741 177.976 176.300 -0.108 0.000 1.146 16 M CA 1.279 56.335 55.300 -0.408 0.000 1.122 16 M CB 0.391 32.666 32.600 -0.541 0.000 1.341 16 M HN -0.165 nan 8.290 nan 0.000 0.478 17 E N -0.146 120.065 120.200 0.018 0.000 2.110 17 E HA -0.161 4.190 4.350 0.001 0.000 0.193 17 E C 1.862 178.638 176.600 0.292 0.000 0.988 17 E CA 1.897 58.438 56.400 0.234 0.000 0.804 17 E CB -0.204 29.683 29.700 0.312 0.000 0.745 17 E HN 0.622 nan 8.360 nan 0.000 0.458 18 S N -0.389 115.389 115.700 0.129 0.000 2.399 18 S HA -0.142 4.328 4.470 0.001 0.000 0.231 18 S C 2.070 176.722 174.600 0.088 0.000 1.022 18 S CA 1.143 59.393 58.200 0.084 0.000 0.983 18 S CB -0.523 62.620 63.200 -0.096 0.000 0.803 18 S HN 0.329 nan 8.310 nan 0.000 0.480 19 I N 1.676 122.245 120.570 -0.002 0.000 2.252 19 I HA -0.113 4.058 4.170 0.001 0.000 0.245 19 I C 3.023 179.049 176.117 -0.152 0.000 1.102 19 I CA 1.068 62.326 61.300 -0.070 0.000 1.385 19 I CB -0.282 37.646 38.000 -0.121 0.000 1.064 19 I HN 0.210 nan 8.210 nan 0.000 0.414 20 R N -0.192 120.237 120.500 -0.118 0.000 2.080 20 R HA -0.217 4.124 4.340 0.001 0.000 0.236 20 R C 2.141 178.284 176.300 -0.261 0.000 1.137 20 R CA 2.082 58.100 56.100 -0.137 0.000 0.943 20 R CB -0.573 29.860 30.300 0.222 0.000 0.846 20 R HN 0.313 nan 8.270 nan 0.000 0.431 21 W N 0.796 121.894 121.300 -0.336 0.000 2.332 21 W HA -0.201 4.460 4.660 0.001 0.000 0.321 21 W C 2.158 178.424 176.519 -0.422 0.000 1.219 21 W CA 0.960 57.967 57.345 -0.563 0.000 1.277 21 W CB -0.782 28.588 29.460 -0.151 0.000 1.161 21 W HN 0.074 nan 8.180 nan 0.000 0.476 22 L N -0.065 121.189 121.223 0.052 0.000 2.046 22 L HA -0.160 4.180 4.340 0.001 0.000 0.208 22 L C 2.185 178.996 176.870 -0.097 0.000 1.077 22 L CA 1.760 56.593 54.840 -0.013 0.000 0.747 22 L CB -1.067 41.029 42.059 0.062 0.000 0.896 22 L HN 0.002 nan 8.230 nan 0.000 0.432 23 L N -1.066 120.081 121.223 -0.126 0.000 2.079 23 L HA -0.218 4.123 4.340 0.001 0.000 0.210 23 L C 2.558 179.361 176.870 -0.112 0.000 1.081 23 L CA 1.255 56.025 54.840 -0.117 0.000 0.752 23 L CB -0.714 41.265 42.059 -0.135 0.000 0.896 23 L HN 0.384 nan 8.230 nan 0.000 0.433 24 A N -0.414 122.296 122.820 -0.182 0.000 1.874 24 A HA -0.056 4.265 4.320 0.001 0.000 0.214 24 A C 2.512 179.966 177.584 -0.216 0.000 1.189 24 A CA 1.257 53.156 52.037 -0.231 0.000 0.615 24 A CB -0.684 17.959 19.000 -0.595 0.000 0.830 24 A HN 0.365 nan 8.150 nan 0.000 0.443 25 A N -0.098 122.585 122.820 -0.228 0.000 1.986 25 A HA 0.127 4.448 4.320 0.001 0.000 0.220 25 A C 2.135 179.649 177.584 -0.118 0.000 1.171 25 A CA 1.933 53.895 52.037 -0.124 0.000 0.640 25 A CB -0.748 18.213 19.000 -0.065 0.000 0.811 25 A HN 1.147 nan 8.150 nan 0.000 0.451 26 A N -1.137 121.583 122.820 -0.167 0.000 2.327 26 A HA 0.445 4.766 4.320 0.001 0.000 0.228 26 A C 1.511 178.930 177.584 -0.276 0.000 1.275 26 A CA 0.839 52.740 52.037 -0.228 0.000 0.875 26 A CB -1.308 17.492 19.000 -0.334 0.000 0.925 26 A HN 1.853 nan 8.150 nan 0.000 0.493 27 G N -0.486 108.204 108.800 -0.184 0.000 2.395 27 G HA2 -0.153 3.807 3.960 0.001 0.000 0.300 27 G HA3 -0.153 3.807 3.960 0.001 0.000 0.300 27 G C -0.088 174.708 174.900 -0.173 0.000 0.998 27 G CA 0.583 45.596 45.100 -0.144 0.000 1.046 27 G HN 0.869 nan 8.290 nan 0.000 0.513 28 V N 0.280 120.080 119.914 -0.191 0.000 2.444 28 V HA 0.342 4.462 4.120 0.001 0.000 0.294 28 V C 0.417 176.508 176.094 -0.006 0.000 1.022 28 V CA -1.035 61.172 62.300 -0.156 0.000 0.850 28 V CB 1.711 33.340 31.823 -0.324 0.000 0.992 28 V HN 0.513 nan 8.190 nan 0.000 0.426 29 E N 4.973 125.162 120.200 -0.018 0.000 2.338 29 E HA 0.514 4.865 4.350 0.001 0.000 0.272 29 E C -0.870 175.760 176.600 0.050 0.000 1.029 29 E CA -0.063 56.303 56.400 -0.058 0.000 0.872 29 E CB 0.982 30.640 29.700 -0.070 0.000 1.015 29 E HN 0.594 nan 8.360 nan 0.000 0.417 30 F N -1.263 118.675 119.950 -0.020 0.000 2.664 30 F HA 0.558 5.086 4.527 0.001 0.000 0.317 30 F C -0.742 175.042 175.800 -0.026 0.000 1.108 30 F CA -1.272 56.718 58.000 -0.016 0.000 0.957 30 F CB 1.218 40.210 39.000 -0.014 0.000 1.365 30 F HN 0.194 nan 8.300 nan 0.000 0.475 31 E N 0.370 120.720 120.200 0.250 0.000 2.227 31 E HA 0.441 4.791 4.350 0.001 0.000 0.268 31 E C -1.567 175.075 176.600 0.070 0.000 0.907 31 E CA -1.023 55.429 56.400 0.087 0.000 0.786 31 E CB 2.613 32.320 29.700 0.011 0.000 1.191 31 E HN 0.658 nan 8.360 nan 0.000 0.411 32 E N 1.797 121.915 120.200 -0.137 0.000 2.185 32 E HA 0.215 4.566 4.350 0.001 0.000 0.261 32 E C -0.974 175.257 176.600 -0.615 0.000 0.879 32 E CA -0.626 55.505 56.400 -0.448 0.000 0.756 32 E CB 2.002 31.224 29.700 -0.796 0.000 1.152 32 E HN 0.153 nan 8.360 nan 0.000 0.416 33 K N 3.915 124.022 120.400 -0.489 0.000 2.231 33 K HA 0.204 4.525 4.320 0.001 0.000 0.275 33 K C -1.094 175.354 176.600 -0.253 0.000 1.105 33 K CA -0.450 55.633 56.287 -0.340 0.000 0.931 33 K CB 0.103 32.416 32.500 -0.311 0.000 1.296 33 K HN 0.275 nan 8.250 nan 0.000 0.446 34 F N 4.661 124.627 119.950 0.026 0.000 2.543 34 F HA 0.144 4.672 4.527 0.001 0.000 0.375 34 F C 0.766 176.585 175.800 0.031 0.000 1.075 34 F CA -0.312 57.720 58.000 0.054 0.000 1.225 34 F CB 0.205 39.240 39.000 0.059 0.000 1.099 34 F HN 0.288 nan 8.300 nan 0.000 0.561 35 I N 5.242 125.940 120.570 0.213 0.000 2.496 35 I HA 0.062 4.233 4.170 0.001 0.000 0.285 35 I C 1.010 177.155 176.117 0.047 0.000 1.080 35 I CA 0.065 61.416 61.300 0.084 0.000 1.404 35 I CB 0.800 38.807 38.000 0.013 0.000 1.403 35 I HN 0.659 nan 8.210 nan 0.000 0.539 36 K N 3.806 124.212 120.400 0.010 0.000 2.425 36 K HA 0.179 4.499 4.320 0.001 0.000 0.201 36 K C 0.299 176.871 176.600 -0.047 0.000 1.128 36 K CA 0.209 56.493 56.287 -0.004 0.000 1.000 36 K CB 0.781 33.292 32.500 0.018 0.000 0.961 36 K HN 0.748 nan 8.250 nan 0.000 0.555 37 S N -1.224 114.432 115.700 -0.073 0.000 2.671 37 S HA 0.570 5.040 4.470 0.001 0.000 0.277 37 S C 0.796 175.317 174.600 -0.132 0.000 1.165 37 S CA -0.320 57.825 58.200 -0.091 0.000 0.822 37 S CB 1.627 64.792 63.200 -0.057 0.000 1.150 37 S HN -0.023 nan 8.310 nan 0.000 0.479 38 A N 0.749 123.495 122.820 -0.124 0.000 1.940 38 A HA -0.040 4.281 4.320 0.001 0.000 0.219 38 A C 1.768 179.302 177.584 -0.084 0.000 1.176 38 A CA 2.105 54.069 52.037 -0.122 0.000 0.631 38 A CB -1.304 17.646 19.000 -0.083 0.000 0.814 38 A HN 0.875 nan 8.150 nan 0.000 0.446 39 E N 0.370 120.533 120.200 -0.062 0.000 2.153 39 E HA -0.126 4.224 4.350 0.001 0.000 0.194 39 E C 1.456 178.029 176.600 -0.046 0.000 0.988 39 E CA 1.152 57.525 56.400 -0.045 0.000 0.811 39 E CB -0.191 29.488 29.700 -0.035 0.000 0.746 39 E HN 0.545 nan 8.360 nan 0.000 0.466 40 D N -0.273 120.096 120.400 -0.052 0.000 2.144 40 D HA -0.112 4.529 4.640 0.001 0.000 0.200 40 D C 1.796 178.072 176.300 -0.040 0.000 0.978 40 D CA 0.572 54.547 54.000 -0.041 0.000 0.833 40 D CB -0.014 40.768 40.800 -0.031 0.000 0.961 40 D HN 0.120 nan 8.370 nan 0.000 0.470 41 L N 0.999 122.186 121.223 -0.060 0.000 2.095 41 L HA -0.059 4.281 4.340 0.001 0.000 0.204 41 L C 1.422 178.278 176.870 -0.023 0.000 1.080 41 L CA 1.592 56.407 54.840 -0.042 0.000 0.759 41 L CB -0.351 41.655 42.059 -0.087 0.000 0.914 41 L HN -0.187 nan 8.230 nan 0.000 0.439 42 D N -0.103 120.279 120.400 -0.031 0.000 2.182 42 D HA -0.254 4.386 4.640 0.001 0.000 0.201 42 D C 2.040 178.325 176.300 -0.026 0.000 0.986 42 D CA 1.395 55.384 54.000 -0.019 0.000 0.847 42 D CB 0.061 40.849 40.800 -0.020 0.000 0.942 42 D HN 0.432 nan 8.370 nan 0.000 0.467 43 K N 0.767 121.141 120.400 -0.042 0.000 2.025 43 K HA -0.087 4.234 4.320 0.001 0.000 0.207 43 K C 2.328 178.870 176.600 -0.097 0.000 1.049 43 K CA 0.631 56.879 56.287 -0.066 0.000 0.933 43 K CB -0.199 32.256 32.500 -0.075 0.000 0.714 43 K HN 0.046 nan 8.250 nan 0.000 0.438 44 L N 0.712 121.882 121.223 -0.088 0.000 2.042 44 L HA -0.205 4.136 4.340 0.001 0.000 0.210 44 L C 2.743 179.611 176.870 -0.002 0.000 1.076 44 L CA 1.538 56.326 54.840 -0.088 0.000 0.749 44 L CB -0.340 41.709 42.059 -0.016 0.000 0.893 44 L HN 0.214 nan 8.230 nan 0.000 0.432 45 R N -0.363 120.144 120.500 0.011 0.000 2.070 45 R HA -0.171 4.169 4.340 0.001 0.000 0.233 45 R C 2.115 178.428 176.300 0.021 0.000 1.137 45 R CA 1.866 57.983 56.100 0.029 0.000 0.945 45 R CB -0.438 29.879 30.300 0.028 0.000 0.845 45 R HN 0.295 nan 8.270 nan 0.000 0.430 46 N N 0.421 119.122 118.700 0.001 0.000 2.223 46 N HA -0.138 4.602 4.740 0.001 0.000 0.185 46 N C 0.627 176.141 175.510 0.006 0.000 1.016 46 N CA 1.264 54.313 53.050 -0.001 0.000 0.863 46 N CB 0.016 38.495 38.487 -0.014 0.000 0.983 46 N HN 0.102 nan 8.380 nan 0.000 0.429 47 D N -0.804 119.594 120.400 -0.004 0.000 2.363 47 D HA 0.136 4.776 4.640 0.001 0.000 0.226 47 D C 0.888 177.283 176.300 0.159 0.000 1.020 47 D CA 0.628 54.649 54.000 0.035 0.000 0.892 47 D CB -0.462 40.268 40.800 -0.116 0.000 0.900 47 D HN 0.323 nan 8.370 nan 0.000 0.531 48 G N 0.433 109.297 108.800 0.106 0.000 2.225 48 G HA2 -0.384 3.577 3.960 0.001 0.000 0.267 48 G HA3 -0.384 3.577 3.960 0.001 0.000 0.267 48 G C 0.678 175.644 174.900 0.110 0.000 1.024 48 G CA 0.203 45.350 45.100 0.080 0.000 0.784 48 G HN 0.343 nan 8.290 nan 0.000 0.507 49 Y N -0.584 119.673 120.300 -0.072 0.000 2.516 49 Y HA 0.344 4.894 4.550 0.001 0.000 0.291 49 Y C 1.671 177.504 175.900 -0.113 0.000 1.131 49 Y CA 0.692 58.731 58.100 -0.102 0.000 1.281 49 Y CB 0.405 38.790 38.460 -0.124 0.000 1.013 49 Y HN 0.363 nan 8.280 nan 0.000 0.554 50 L N -0.372 120.872 121.223 0.035 0.000 2.342 50 L HA 0.250 4.590 4.340 0.001 0.000 0.276 50 L C 1.132 177.943 176.870 -0.098 0.000 0.997 50 L CA -0.308 54.523 54.840 -0.015 0.000 0.838 50 L CB 1.579 43.669 42.059 0.051 0.000 1.224 50 L HN 0.032 nan 8.230 nan 0.000 0.416 51 M N 2.420 121.877 119.600 -0.237 0.000 2.106 51 M HA -0.149 4.332 4.480 0.001 0.000 0.259 51 M C 0.403 176.366 176.300 -0.561 0.000 1.068 51 M CA 2.408 57.405 55.300 -0.505 0.000 1.100 51 M CB 0.138 32.239 32.600 -0.832 0.000 1.351 51 M HN 0.529 nan 8.290 nan 0.000 0.404 52 F N 0.283 120.239 119.950 0.010 0.000 2.772 52 F HA 0.279 4.807 4.527 0.001 0.000 0.302 52 F C 0.462 176.279 175.800 0.028 0.000 1.136 52 F CA -0.541 57.468 58.000 0.015 0.000 1.322 52 F CB 0.081 39.087 39.000 0.009 0.000 0.967 52 F HN 0.209 nan 8.300 nan 0.000 0.513 53 Q N -0.914 118.962 119.800 0.126 0.000 2.416 53 Q HA -0.245 4.096 4.340 0.001 0.000 0.235 53 Q C -0.330 175.750 176.000 0.132 0.000 0.773 53 Q CA 0.865 56.733 55.803 0.107 0.000 1.286 53 Q CB -2.036 26.761 28.738 0.098 0.000 1.556 53 Q HN 0.574 nan 8.270 nan 0.000 0.650 54 Q N -0.150 119.747 119.800 0.161 0.000 2.399 54 Q HA 0.715 5.056 4.340 0.001 0.000 0.276 54 Q C 0.013 176.131 176.000 0.196 0.000 1.098 54 Q CA -0.606 55.305 55.803 0.179 0.000 0.827 54 Q CB 2.617 31.452 28.738 0.160 0.000 1.386 54 Q HN 0.143 nan 8.270 nan 0.000 0.443 55 V N -1.677 118.394 119.914 0.262 0.000 2.834 55 V HA 0.653 4.773 4.120 0.001 0.000 0.313 55 V C -2.483 173.825 176.094 0.358 0.000 1.060 55 V CA -2.395 60.107 62.300 0.336 0.000 0.989 55 V CB 0.518 32.612 31.823 0.452 0.000 1.041 55 V HN 0.606 nan 8.190 nan 0.000 0.459 56 P HA 0.300 nan 4.420 nan 0.000 0.269 56 P C -0.644 176.759 177.300 0.172 0.000 1.209 56 P CA -0.132 63.096 63.100 0.214 0.000 0.776 56 P CB 0.360 32.032 31.700 -0.047 0.000 0.876 57 M N 2.525 122.242 119.600 0.195 0.000 2.457 57 M HA 0.401 4.882 4.480 0.001 0.000 0.300 57 M C -1.968 174.431 176.300 0.165 0.000 1.141 57 M CA -0.928 54.445 55.300 0.123 0.000 0.901 57 M CB 2.306 34.935 32.600 0.049 0.000 1.687 57 M HN 0.013 nan 8.290 nan 0.000 0.449 58 V N 4.321 124.292 119.914 0.095 0.000 2.482 58 V HA 0.335 4.456 4.120 0.001 0.000 0.295 58 V C -0.529 175.608 176.094 0.072 0.000 1.026 58 V CA -0.746 61.618 62.300 0.107 0.000 0.856 58 V CB 1.904 33.753 31.823 0.044 0.000 1.001 58 V HN 0.796 nan 8.190 nan 0.000 0.424 59 E N 5.411 125.687 120.200 0.126 0.000 2.104 59 E HA 0.504 4.855 4.350 0.001 0.000 0.278 59 E C -0.615 176.023 176.600 0.064 0.000 1.127 59 E CA 0.049 56.489 56.400 0.067 0.000 0.897 59 E CB 1.609 31.378 29.700 0.115 0.000 1.043 59 E HN 0.574 nan 8.360 nan 0.000 0.410 60 I N 2.213 122.799 120.570 0.027 0.000 2.656 60 I HA 0.101 4.272 4.170 0.001 0.000 0.292 60 I C -0.955 175.179 176.117 0.028 0.000 1.144 60 I CA -0.533 60.808 61.300 0.068 0.000 1.038 60 I CB 1.653 39.731 38.000 0.130 0.000 1.244 60 I HN 0.350 nan 8.210 nan 0.000 0.420 61 D N 5.735 126.181 120.400 0.077 0.000 2.733 61 D HA -0.216 4.424 4.640 0.001 0.000 0.232 61 D C 0.920 177.217 176.300 -0.005 0.000 1.161 61 D CA 1.722 55.760 54.000 0.064 0.000 0.653 61 D CB -0.999 39.895 40.800 0.156 0.000 1.052 61 D HN 1.226 nan 8.370 nan 0.000 0.424 62 G N -1.556 107.232 108.800 -0.020 0.000 2.279 62 G HA2 -0.322 3.639 3.960 0.001 0.000 0.223 62 G HA3 -0.322 3.639 3.960 0.001 0.000 0.223 62 G C 0.394 175.242 174.900 -0.087 0.000 1.015 62 G CA 0.261 45.334 45.100 -0.047 0.000 0.621 62 G HN 0.392 nan 8.290 nan 0.000 0.506 63 M N 0.223 119.753 119.600 -0.117 0.000 2.288 63 M HA 0.591 5.072 4.480 0.001 0.000 0.334 63 M C 0.227 176.440 176.300 -0.145 0.000 1.150 63 M CA -0.176 55.032 55.300 -0.154 0.000 1.118 63 M CB 1.248 33.718 32.600 -0.217 0.000 1.501 63 M HN -0.032 nan 8.290 nan 0.000 0.462 64 K N 2.486 122.781 120.400 -0.175 0.000 2.559 64 K HA 0.412 4.732 4.320 0.001 0.000 0.236 64 K C -1.034 175.482 176.600 -0.138 0.000 1.185 64 K CA 0.048 56.223 56.287 -0.187 0.000 1.157 64 K CB -0.194 32.131 32.500 -0.292 0.000 1.782 64 K HN 0.546 nan 8.250 nan 0.000 0.419 65 L N 2.308 123.468 121.223 -0.105 0.000 2.462 65 L HA 0.147 4.487 4.340 0.001 0.000 0.272 65 L C 0.142 176.998 176.870 -0.022 0.000 1.166 65 L CA -0.276 54.519 54.840 -0.076 0.000 0.880 65 L CB 0.441 42.448 42.059 -0.087 0.000 1.142 65 L HN 0.199 nan 8.230 nan 0.000 0.473 66 V N 1.432 121.351 119.914 0.008 0.000 3.113 66 V HA 0.627 4.748 4.120 0.001 0.000 0.316 66 V C -0.990 175.167 176.094 0.104 0.000 1.125 66 V CA -0.807 61.536 62.300 0.071 0.000 1.026 66 V CB 1.853 33.741 31.823 0.108 0.000 1.080 66 V HN 0.814 nan 8.190 nan 0.000 0.444 67 Q N 0.447 120.311 119.800 0.106 0.000 2.698 67 Q HA -0.127 4.214 4.340 0.001 0.000 0.196 67 Q C 0.798 176.813 176.000 0.025 0.000 1.408 67 Q CA 0.840 56.682 55.803 0.065 0.000 0.519 67 Q CB -1.527 27.261 28.738 0.083 0.000 0.672 67 Q HN 1.179 nan 8.270 nan 0.000 0.319 68 T N 1.984 116.532 114.554 -0.010 0.000 2.684 68 T HA -0.204 4.146 4.350 0.001 0.000 0.267 68 T C 1.719 176.403 174.700 -0.028 0.000 1.036 68 T CA 1.910 63.987 62.100 -0.038 0.000 1.148 68 T CB 0.010 68.832 68.868 -0.077 0.000 0.863 68 T HN 0.438 nan 8.240 nan 0.000 0.436 69 R N 0.930 121.415 120.500 -0.024 0.000 2.096 69 R HA 0.043 4.383 4.340 0.001 0.000 0.235 69 R C 2.814 179.137 176.300 0.037 0.000 1.127 69 R CA 1.192 57.287 56.100 -0.009 0.000 0.968 69 R CB -0.453 29.844 30.300 -0.006 0.000 0.861 69 R HN 0.380 nan 8.270 nan 0.000 0.440 70 A N 1.421 124.269 122.820 0.046 0.000 1.873 70 A HA -0.131 4.189 4.320 0.001 0.000 0.215 70 A C 2.162 179.801 177.584 0.090 0.000 1.186 70 A CA 1.214 53.293 52.037 0.070 0.000 0.616 70 A CB -0.474 18.561 19.000 0.059 0.000 0.823 70 A HN 0.176 nan 8.150 nan 0.000 0.442 71 I N -0.333 120.274 120.570 0.063 0.000 2.226 71 I HA -0.266 3.904 4.170 0.001 0.000 0.245 71 I C 2.383 178.571 176.117 0.118 0.000 1.100 71 I CA 1.134 62.484 61.300 0.083 0.000 1.374 71 I CB -0.464 37.558 38.000 0.036 0.000 1.057 71 I HN 0.262 nan 8.210 nan 0.000 0.413 72 L N 0.489 121.750 121.223 0.064 0.000 2.056 72 L HA -0.188 4.152 4.340 0.001 0.000 0.207 72 L C 2.381 179.286 176.870 0.058 0.000 1.078 72 L CA 1.230 56.099 54.840 0.050 0.000 0.749 72 L CB -0.740 41.311 42.059 -0.013 0.000 0.901 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 N N -0.504 118.253 118.700 0.096 0.000 2.104 73 N HA -0.259 4.482 4.740 0.001 0.000 0.190 73 N C 1.689 177.350 175.510 0.252 0.000 1.024 73 N CA 1.456 54.624 53.050 0.198 0.000 0.853 73 N CB -0.481 38.179 38.487 0.288 0.000 1.008 73 N HN 0.331 nan 8.380 nan 0.000 0.424 74 Y N 1.375 121.734 120.300 0.099 0.000 2.133 74 Y HA 0.002 4.553 4.550 0.001 0.000 0.287 74 Y C 2.172 178.104 175.900 0.055 0.000 1.134 74 Y CA 1.220 59.361 58.100 0.068 0.000 1.133 74 Y CB -0.404 38.078 38.460 0.038 0.000 0.987 74 Y HN -0.039 nan 8.280 nan 0.000 0.502 75 I N 0.326 120.961 120.570 0.109 0.000 2.151 75 I HA -0.403 3.768 4.170 0.001 0.000 0.243 75 I C 2.683 178.830 176.117 0.050 0.000 1.080 75 I CA 1.455 62.807 61.300 0.087 0.000 1.339 75 I CB -0.946 37.154 38.000 0.166 0.000 1.039 75 I HN 0.354 nan 8.210 nan 0.000 0.409 76 A N 0.014 122.847 122.820 0.023 0.000 1.883 76 A HA -0.220 4.101 4.320 0.001 0.000 0.217 76 A C 2.504 180.116 177.584 0.046 0.000 1.186 76 A CA 2.361 54.392 52.037 -0.010 0.000 0.624 76 A CB -0.792 18.076 19.000 -0.219 0.000 0.822 76 A HN 0.390 nan 8.150 nan 0.000 0.444 77 S N -0.886 114.860 115.700 0.076 0.000 2.368 77 S HA -0.131 4.339 4.470 0.001 0.000 0.224 77 S C 2.019 176.507 174.600 -0.186 0.000 1.029 77 S CA 1.540 59.755 58.200 0.024 0.000 0.988 77 S CB -0.217 62.987 63.200 0.007 0.000 0.838 77 S HN 0.652 nan 8.310 nan 0.000 0.462 78 K N -0.229 119.920 120.400 -0.418 0.000 2.147 78 K HA -0.094 4.227 4.320 0.001 0.000 0.205 78 K C 0.185 176.378 176.600 -0.679 0.000 1.049 78 K CA 1.191 57.078 56.287 -0.668 0.000 0.936 78 K CB -0.035 31.836 32.500 -1.048 0.000 0.722 78 K HN 0.396 nan 8.250 nan 0.000 0.446 79 Y N 0.351 120.587 120.300 -0.107 0.000 2.720 79 Y HA 0.248 4.799 4.550 0.001 0.000 0.268 79 Y C -0.459 175.403 175.900 -0.064 0.000 1.142 79 Y CA -0.851 57.203 58.100 -0.076 0.000 1.193 79 Y CB -0.024 38.394 38.460 -0.070 0.000 1.176 79 Y HN 0.067 nan 8.280 nan 0.000 0.542 80 N N 0.779 119.490 118.700 0.019 0.000 2.725 80 N HA -0.206 4.535 4.740 0.001 0.000 0.251 80 N C -0.392 175.123 175.510 0.009 0.000 1.031 80 N CA 0.706 53.761 53.050 0.008 0.000 0.720 80 N CB -1.196 37.285 38.487 -0.009 0.000 0.930 80 N HN 0.462 nan 8.380 nan 0.000 0.543 81 L N -1.171 120.068 121.223 0.026 0.000 3.066 81 L HA 0.234 4.574 4.340 0.001 0.000 0.265 81 L C 0.123 177.003 176.870 0.018 0.000 1.232 81 L CA -0.100 54.730 54.840 -0.017 0.000 1.031 81 L CB 0.245 42.269 42.059 -0.058 0.000 1.379 81 L HN 0.203 nan 8.230 nan 0.000 0.563 82 Y N 1.082 121.352 120.300 -0.050 0.000 2.672 82 Y HA 0.530 5.081 4.550 0.001 0.000 0.272 82 Y C 0.888 176.762 175.900 -0.044 0.000 1.055 82 Y CA -0.676 57.399 58.100 -0.041 0.000 1.151 82 Y CB 0.259 38.696 38.460 -0.038 0.000 1.190 82 Y HN 0.181 nan 8.280 nan 0.000 0.574 83 G N 1.695 110.573 108.800 0.130 0.000 2.828 83 G HA2 -0.292 3.669 3.960 0.001 0.000 0.463 83 G HA3 -0.292 3.669 3.960 0.001 0.000 0.463 83 G C 0.680 175.583 174.900 0.004 0.000 1.394 83 G CA 0.003 45.132 45.100 0.049 0.000 0.862 83 G HN 0.452 nan 8.290 nan 0.000 0.540 84 K N -0.379 120.013 120.400 -0.014 0.000 2.355 84 K HA 0.360 4.681 4.320 0.001 0.000 0.198 84 K C 0.338 176.915 176.600 -0.039 0.000 1.039 84 K CA 1.151 57.422 56.287 -0.027 0.000 1.075 84 K CB 0.486 32.973 32.500 -0.021 0.000 0.870 84 K HN 0.867 nan 8.250 nan 0.000 0.540 85 D N -1.042 119.331 120.400 -0.045 0.000 2.677 85 D HA 0.065 4.705 4.640 0.001 0.000 0.298 85 D C 0.550 176.806 176.300 -0.074 0.000 1.250 85 D CA -0.865 53.102 54.000 -0.055 0.000 0.888 85 D CB 0.305 41.083 40.800 -0.037 0.000 1.397 85 D HN -0.097 nan 8.370 nan 0.000 0.461 86 I N -0.191 120.336 120.570 -0.073 0.000 2.454 86 I HA -0.185 3.986 4.170 0.001 0.000 0.254 86 I C 1.423 177.503 176.117 -0.063 0.000 1.156 86 I CA 1.158 62.409 61.300 -0.082 0.000 1.433 86 I CB 0.003 37.963 38.000 -0.066 0.000 1.082 86 I HN 0.358 nan 8.210 nan 0.000 0.432 87 K N 0.359 120.732 120.400 -0.044 0.000 2.116 87 K HA -0.118 4.203 4.320 0.001 0.000 0.203 87 K C 1.905 178.484 176.600 -0.036 0.000 1.052 87 K CA 1.040 57.308 56.287 -0.032 0.000 0.952 87 K CB 0.008 32.497 32.500 -0.018 0.000 0.729 87 K HN 0.408 nan 8.250 nan 0.000 0.446 88 E N 0.875 121.056 120.200 -0.031 0.000 2.106 88 E HA -0.137 4.213 4.350 0.001 0.000 0.192 88 E C 1.813 178.402 176.600 -0.019 0.000 0.984 88 E CA 0.944 57.331 56.400 -0.022 0.000 0.806 88 E CB 0.181 29.878 29.700 -0.005 0.000 0.750 88 E HN 0.180 nan 8.360 nan 0.000 0.458 89 K N 0.421 120.801 120.400 -0.034 0.000 2.103 89 K HA -0.145 4.176 4.320 0.001 0.000 0.207 89 K C 2.169 178.774 176.600 0.009 0.000 1.048 89 K CA 1.058 57.334 56.287 -0.017 0.000 0.930 89 K CB -0.134 32.222 32.500 -0.241 0.000 0.716 89 K HN 0.044 nan 8.250 nan 0.000 0.444 90 A N 1.710 124.506 122.820 -0.040 0.000 1.873 90 A HA -0.113 4.208 4.320 0.001 0.000 0.215 90 A C 2.194 179.721 177.584 -0.095 0.000 1.186 90 A CA 1.125 53.138 52.037 -0.041 0.000 0.616 90 A CB -0.586 18.392 19.000 -0.036 0.000 0.823 90 A HN 0.135 nan 8.150 nan 0.000 0.442 91 L N -0.508 120.614 121.223 -0.170 0.000 2.046 91 L HA -0.175 4.165 4.340 0.001 0.000 0.208 91 L C 2.529 178.985 176.870 -0.690 0.000 1.077 91 L CA 1.215 55.794 54.840 -0.435 0.000 0.747 91 L CB -0.660 41.178 42.059 -0.369 0.000 0.896 91 L HN 0.367 nan 8.230 nan 0.000 0.432 92 I N 0.156 120.539 120.570 -0.312 0.000 2.163 92 I HA -0.331 3.840 4.170 0.001 0.000 0.243 92 I C 2.150 178.255 176.117 -0.020 0.000 1.085 92 I CA 1.506 62.731 61.300 -0.125 0.000 1.347 92 I CB -0.433 37.625 38.000 0.096 0.000 1.044 92 I HN 0.294 nan 8.210 nan 0.000 0.408 93 D N 0.341 120.771 120.400 0.051 0.000 2.117 93 D HA -0.210 4.431 4.640 0.001 0.000 0.197 93 D C 2.065 178.415 176.300 0.083 0.000 0.987 93 D CA 1.148 55.207 54.000 0.099 0.000 0.829 93 D CB -0.213 40.657 40.800 0.115 0.000 0.961 93 D HN 0.270 nan 8.370 nan 0.000 0.460 94 M N -0.405 119.218 119.600 0.039 0.000 2.065 94 M HA -0.263 4.218 4.480 0.001 0.000 0.259 94 M C 1.742 178.230 176.300 0.313 0.000 1.069 94 M CA 1.469 56.844 55.300 0.124 0.000 1.110 94 M CB -0.120 32.529 32.600 0.083 0.000 1.328 94 M HN -0.008 nan 8.290 nan 0.000 0.405 95 Y N 0.742 121.167 120.300 0.209 0.000 2.097 95 Y HA -0.222 4.329 4.550 0.001 0.000 0.282 95 Y C 2.322 178.357 175.900 0.226 0.000 1.152 95 Y CA 1.602 59.900 58.100 0.330 0.000 1.136 95 Y CB -1.769 36.852 38.460 0.268 0.000 0.975 95 Y HN 0.527 nan 8.280 nan 0.000 0.498 96 I N -1.770 118.967 120.570 0.277 0.000 2.546 96 I HA -0.075 4.095 4.170 0.001 0.000 0.255 96 I C 1.842 178.014 176.117 0.091 0.000 1.163 96 I CA 1.458 62.849 61.300 0.150 0.000 1.457 96 I CB -0.538 37.548 38.000 0.142 0.000 1.092 96 I HN -0.104 nan 8.210 nan 0.000 0.434 97 E N 1.721 121.993 120.200 0.121 0.000 2.072 97 E HA -0.049 4.301 4.350 0.001 0.000 0.191 97 E C 2.361 179.029 176.600 0.113 0.000 0.985 97 E CA 1.384 57.837 56.400 0.088 0.000 0.801 97 E CB -0.713 29.042 29.700 0.092 0.000 0.750 97 E HN 0.649 nan 8.360 nan 0.000 0.452 98 G N 1.154 110.084 108.800 0.217 0.000 2.418 98 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 98 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 98 G C 1.773 176.730 174.900 0.095 0.000 1.158 98 G CA 0.554 45.827 45.100 0.288 0.000 0.771 98 G HN 0.198 nan 8.290 nan 0.000 0.545 99 I N 1.305 121.955 120.570 0.134 0.000 2.226 99 I HA -0.158 4.012 4.170 0.001 0.000 0.245 99 I C 3.201 179.231 176.117 -0.146 0.000 1.100 99 I CA 1.034 62.300 61.300 -0.057 0.000 1.374 99 I CB -0.098 37.839 38.000 -0.105 0.000 1.057 99 I HN 0.241 nan 8.210 nan 0.000 0.413 100 A N -0.093 122.669 122.820 -0.097 0.000 2.014 100 A HA -0.178 4.142 4.320 0.001 0.000 0.218 100 A C 1.924 179.450 177.584 -0.096 0.000 1.163 100 A CA 1.430 53.402 52.037 -0.108 0.000 0.652 100 A CB -0.412 18.527 19.000 -0.102 0.000 0.808 100 A HN 0.313 nan 8.150 nan 0.000 0.449 101 D N -0.276 120.070 120.400 -0.090 0.000 2.097 101 D HA -0.137 4.503 4.640 0.001 0.000 0.195 101 D C 1.844 178.066 176.300 -0.131 0.000 0.989 101 D CA 1.313 55.275 54.000 -0.063 0.000 0.827 101 D CB -0.273 40.555 40.800 0.046 0.000 0.966 101 D HN 0.364 nan 8.370 nan 0.000 0.456 102 L N 0.777 121.786 121.223 -0.355 0.000 2.093 102 L HA 0.045 4.386 4.340 0.001 0.000 0.208 102 L C 2.209 178.995 176.870 -0.141 0.000 1.085 102 L CA 1.874 56.513 54.840 -0.334 0.000 0.755 102 L CB -0.852 40.821 42.059 -0.643 0.000 0.904 102 L HN 0.030 nan 8.230 nan 0.000 0.435 103 G N -1.182 107.542 108.800 -0.126 0.000 2.422 103 G HA2 -0.340 3.620 3.960 0.001 0.000 0.218 103 G HA3 -0.340 3.620 3.960 0.001 0.000 0.218 103 G C 1.498 176.387 174.900 -0.017 0.000 1.146 103 G CA 0.893 45.970 45.100 -0.038 0.000 0.769 103 G HN 0.475 nan 8.290 nan 0.000 0.547 104 E N 0.116 120.291 120.200 -0.041 0.000 2.150 104 E HA -0.030 4.320 4.350 0.001 0.000 0.193 104 E C 2.564 179.159 176.600 -0.008 0.000 0.985 104 E CA 0.824 57.207 56.400 -0.029 0.000 0.814 104 E CB -0.255 29.422 29.700 -0.039 0.000 0.752 104 E HN 0.490 nan 8.360 nan 0.000 0.466 105 M N -0.283 119.314 119.600 -0.005 0.000 2.086 105 M HA -0.138 4.343 4.480 0.001 0.000 0.261 105 M C 2.153 178.467 176.300 0.024 0.000 1.067 105 M CA 1.443 56.751 55.300 0.013 0.000 1.116 105 M CB -0.311 32.300 32.600 0.017 0.000 1.348 105 M HN 0.173 nan 8.290 nan 0.000 0.407 106 I N 0.008 120.591 120.570 0.022 0.000 2.202 106 I HA -0.262 3.909 4.170 0.001 0.000 0.242 106 I C 2.411 178.545 176.117 0.029 0.000 1.091 106 I CA 0.702 62.020 61.300 0.030 0.000 1.368 106 I CB -0.461 37.576 38.000 0.061 0.000 1.058 106 I HN 0.275 nan 8.210 nan 0.000 0.410 107 L N 0.913 122.159 121.223 0.037 0.000 2.046 107 L HA -0.168 4.173 4.340 0.001 0.000 0.208 107 L C 2.143 179.112 176.870 0.166 0.000 1.077 107 L CA 1.894 56.776 54.840 0.069 0.000 0.747 107 L CB -0.701 41.378 42.059 0.034 0.000 0.896 107 L HN 0.176 nan 8.230 nan 0.000 0.432 108 L N -1.442 119.850 121.223 0.115 0.000 2.240 108 L HA -0.124 4.217 4.340 0.001 0.000 0.211 108 L C 2.403 179.398 176.870 0.208 0.000 1.106 108 L CA 0.255 55.194 54.840 0.166 0.000 0.793 108 L CB -0.429 41.663 42.059 0.054 0.000 0.927 108 L HN 0.335 nan 8.230 nan 0.000 0.446 109 L N 1.609 122.897 121.223 0.107 0.000 2.010 109 L HA -0.188 4.152 4.340 0.001 0.000 0.219 109 L C -0.405 176.474 176.870 0.015 0.000 1.077 109 L CA 2.453 57.324 54.840 0.052 0.000 0.773 109 L CB -1.626 40.443 42.059 0.018 0.000 0.892 109 L HN 0.134 nan 8.230 nan 0.000 0.436 110 P HA -0.173 nan 4.420 nan 0.000 0.222 110 P C 1.322 178.439 177.300 -0.304 0.000 1.147 110 P CA 1.562 64.501 63.100 -0.269 0.000 0.790 110 P CB -0.249 31.154 31.700 -0.496 0.000 0.780 111 F N 0.204 120.185 119.950 0.051 0.000 2.765 111 F HA 0.081 4.609 4.527 0.001 0.000 0.302 111 F C 1.500 177.355 175.800 0.092 0.000 1.111 111 F CA 0.010 58.070 58.000 0.100 0.000 1.359 111 F CB -1.016 38.049 39.000 0.110 0.000 1.097 111 F HN -0.150 nan 8.300 nan 0.000 0.577 112 T N -1.345 113.316 114.554 0.179 0.000 2.910 112 T HA 0.177 4.528 4.350 0.001 0.000 0.293 112 T C 0.128 174.882 174.700 0.090 0.000 1.015 112 T CA -0.858 61.316 62.100 0.124 0.000 1.094 112 T CB 0.950 69.867 68.868 0.080 0.000 0.968 112 T HN 0.068 nan 8.240 nan 0.000 0.521 113 Q N 2.522 122.371 119.800 0.082 0.000 2.330 113 Q HA 0.059 4.400 4.340 0.001 0.000 0.279 113 Q C -1.438 174.584 176.000 0.038 0.000 1.024 113 Q CA -1.400 54.438 55.803 0.059 0.000 0.900 113 Q CB 0.607 29.377 28.738 0.053 0.000 1.221 113 Q HN 0.527 nan 8.270 nan 0.000 0.396 114 P HA -0.239 nan 4.420 nan 0.000 0.219 114 P C 0.354 177.663 177.300 0.016 0.000 1.147 114 P CA 1.469 64.578 63.100 0.016 0.000 0.821 114 P CB 0.373 32.080 31.700 0.012 0.000 0.771 115 E N -0.375 119.837 120.200 0.020 0.000 2.028 115 E HA -0.148 4.202 4.350 0.001 0.000 0.190 115 E C 1.909 178.520 176.600 0.018 0.000 0.984 115 E CA 1.166 57.576 56.400 0.017 0.000 0.800 115 E CB -0.694 29.017 29.700 0.019 0.000 0.758 115 E HN 0.380 nan 8.360 nan 0.000 0.448 116 E N 0.658 120.872 120.200 0.023 0.000 2.274 116 E HA -0.127 4.224 4.350 0.001 0.000 0.194 116 E C 1.957 178.569 176.600 0.021 0.000 0.996 116 E CA 0.435 56.849 56.400 0.023 0.000 0.840 116 E CB 0.018 29.736 29.700 0.030 0.000 0.772 116 E HN 0.177 nan 8.360 nan 0.000 0.491 117 Q N 1.023 120.834 119.800 0.020 0.000 2.133 117 Q HA -0.249 4.092 4.340 0.001 0.000 0.208 117 Q C 1.600 177.607 176.000 0.011 0.000 0.991 117 Q CA 1.566 57.377 55.803 0.014 0.000 0.867 117 Q CB -0.236 28.507 28.738 0.009 0.000 0.911 117 Q HN 0.499 nan 8.270 nan 0.000 0.417 118 D N -0.118 120.288 120.400 0.010 0.000 2.104 118 D HA -0.145 4.495 4.640 0.001 0.000 0.194 118 D C 1.709 178.014 176.300 0.009 0.000 0.994 118 D CA 1.426 55.431 54.000 0.008 0.000 0.830 118 D CB 0.044 40.849 40.800 0.007 0.000 0.959 118 D HN 0.249 nan 8.370 nan 0.000 0.452 119 A N 1.277 124.104 122.820 0.011 0.000 1.968 119 A HA -0.132 4.189 4.320 0.001 0.000 0.217 119 A C 2.083 179.674 177.584 0.013 0.000 1.169 119 A CA 0.955 52.999 52.037 0.011 0.000 0.638 119 A CB -0.091 18.915 19.000 0.011 0.000 0.812 119 A HN -0.009 nan 8.150 nan 0.000 0.446 120 K N -0.446 119.964 120.400 0.016 0.000 2.026 120 K HA -0.116 4.204 4.320 0.001 0.000 0.208 120 K C 1.884 178.493 176.600 0.015 0.000 1.048 120 K CA 1.252 57.550 56.287 0.019 0.000 0.929 120 K CB -0.865 31.649 32.500 0.024 0.000 0.713 120 K HN 0.448 nan 8.250 nan 0.000 0.439 121 L N 1.215 122.444 121.223 0.011 0.000 2.046 121 L HA -0.078 4.263 4.340 0.001 0.000 0.208 121 L C 2.202 179.075 176.870 0.005 0.000 1.077 121 L CA 1.892 56.737 54.840 0.008 0.000 0.747 121 L CB -0.870 41.193 42.059 0.006 0.000 0.896 121 L HN 0.156 nan 8.230 nan 0.000 0.432 122 A N -0.553 122.270 122.820 0.006 0.000 1.883 122 A HA -0.205 4.115 4.320 0.001 0.000 0.217 122 A C 2.354 179.939 177.584 0.003 0.000 1.186 122 A CA 2.019 54.058 52.037 0.003 0.000 0.624 122 A CB -0.962 18.041 19.000 0.004 0.000 0.822 122 A HN 0.483 nan 8.150 nan 0.000 0.444 123 L N -0.525 120.703 121.223 0.007 0.000 2.012 123 L HA -0.220 4.120 4.340 0.001 0.000 0.210 123 L C 2.552 179.432 176.870 0.016 0.000 1.073 123 L CA 1.627 56.475 54.840 0.012 0.000 0.748 123 L CB -0.403 41.667 42.059 0.018 0.000 0.891 123 L HN 0.440 nan 8.230 nan 0.000 0.431 124 I N -0.735 119.844 120.570 0.015 0.000 2.163 124 I HA -0.372 3.799 4.170 0.001 0.000 0.243 124 I C 2.607 178.713 176.117 -0.019 0.000 1.085 124 I CA 1.399 62.705 61.300 0.010 0.000 1.347 124 I CB -0.319 37.684 38.000 0.005 0.000 1.044 124 I HN 0.395 nan 8.210 nan 0.000 0.408 125 Q N 0.150 119.937 119.800 -0.022 0.000 2.096 125 Q HA -0.273 4.067 4.340 0.001 0.000 0.204 125 Q C 2.215 178.190 176.000 -0.042 0.000 0.982 125 Q CA 1.755 57.535 55.803 -0.039 0.000 0.850 125 Q CB -0.192 28.535 28.738 -0.018 0.000 0.901 125 Q HN 0.512 nan 8.270 nan 0.000 0.422 126 E N 1.065 121.252 120.200 -0.022 0.000 2.047 126 E HA -0.184 4.167 4.350 0.001 0.000 0.191 126 E C 1.757 178.337 176.600 -0.033 0.000 0.987 126 E CA 0.924 57.312 56.400 -0.021 0.000 0.799 126 E CB 0.167 29.860 29.700 -0.013 0.000 0.752 126 E HN 0.195 nan 8.360 nan 0.000 0.449 127 K N -0.150 120.241 120.400 -0.016 0.000 2.148 127 K HA -0.072 4.249 4.320 0.001 0.000 0.204 127 K C 2.224 178.830 176.600 0.009 0.000 1.050 127 K CA 1.453 57.732 56.287 -0.015 0.000 0.942 127 K CB -0.122 32.442 32.500 0.106 0.000 0.724 127 K HN 0.134 nan 8.250 nan 0.000 0.446 128 T N 1.374 115.904 114.554 -0.040 0.000 2.652 128 T HA -0.177 4.173 4.350 0.001 0.000 0.267 128 T C 1.879 176.367 174.700 -0.353 0.000 1.039 128 T CA 1.486 63.410 62.100 -0.292 0.000 1.153 128 T CB -0.056 68.492 68.868 -0.533 0.000 0.863 128 T HN 0.223 nan 8.240 nan 0.000 0.428 129 K N 0.315 120.606 120.400 -0.181 0.000 2.167 129 K HA 0.040 4.361 4.320 0.001 0.000 0.203 129 K C 1.738 178.400 176.600 0.104 0.000 1.052 129 K CA 0.807 57.112 56.287 0.031 0.000 0.956 129 K CB 0.170 32.733 32.500 0.105 0.000 0.735 129 K HN 0.161 nan 8.250 nan 0.000 0.451 130 N N -0.634 118.064 118.700 -0.003 0.000 2.348 130 N HA 0.001 4.742 4.740 0.001 0.000 0.183 130 N C 1.354 176.803 175.510 -0.103 0.000 1.094 130 N CA 0.428 53.466 53.050 -0.019 0.000 0.885 130 N CB 0.535 39.001 38.487 -0.034 0.000 1.065 130 N HN 0.123 nan 8.380 nan 0.000 0.472 131 R N -0.809 119.565 120.500 -0.209 0.000 2.107 131 R HA 0.167 4.508 4.340 0.001 0.000 0.195 131 R C 1.310 177.354 176.300 -0.427 0.000 1.214 131 R CA 0.366 56.212 56.100 -0.423 0.000 1.129 131 R CB -0.018 29.830 30.300 -0.753 0.000 1.045 131 R HN -0.059 nan 8.270 nan 0.000 0.489 132 Y N -0.520 119.725 120.300 -0.091 0.000 2.201 132 Y HA 0.054 4.605 4.550 0.001 0.000 0.292 132 Y C 1.964 177.858 175.900 -0.009 0.000 1.119 132 Y CA 0.778 58.834 58.100 -0.074 0.000 1.127 132 Y CB -0.399 38.131 38.460 0.116 0.000 1.019 132 Y HN 0.007 nan 8.280 nan 0.000 0.514 133 F N 0.175 120.027 119.950 -0.163 0.000 2.134 133 F HA -0.061 4.467 4.527 0.001 0.000 0.299 133 F C -0.538 174.990 175.800 -0.453 0.000 1.097 133 F CA 0.456 58.148 58.000 -0.514 0.000 1.264 133 F CB -2.254 35.991 39.000 -1.258 0.000 1.001 133 F HN 0.055 nan 8.300 nan 0.000 0.479 134 P HA -0.167 nan 4.420 nan 0.000 0.215 134 P C 1.693 178.960 177.300 -0.055 0.000 1.157 134 P CA 2.357 65.533 63.100 0.126 0.000 0.868 134 P CB -0.229 31.541 31.700 0.117 0.000 0.788 135 A N -0.808 121.880 122.820 -0.220 0.000 1.884 135 A HA -0.243 4.078 4.320 0.001 0.000 0.219 135 A C 1.958 179.280 177.584 -0.438 0.000 1.197 135 A CA 2.139 53.929 52.037 -0.412 0.000 0.637 135 A CB -1.910 16.682 19.000 -0.679 0.000 0.827 135 A HN 0.127 nan 8.150 nan 0.000 0.450 136 F N -0.666 119.203 119.950 -0.135 0.000 2.293 136 F HA 0.077 4.604 4.527 0.001 0.000 0.297 136 F C 2.204 177.889 175.800 -0.192 0.000 1.089 136 F CA 1.062 58.924 58.000 -0.230 0.000 1.377 136 F CB -0.693 38.158 39.000 -0.248 0.000 1.051 136 F HN 0.288 nan 8.300 nan 0.000 0.511 137 E N 1.292 121.502 120.200 0.017 0.000 2.097 137 E HA -0.253 4.097 4.350 0.001 0.000 0.196 137 E C 2.191 178.790 176.600 -0.001 0.000 1.000 137 E CA 1.657 58.085 56.400 0.047 0.000 0.804 137 E CB -0.193 29.642 29.700 0.224 0.000 0.740 137 E HN 0.312 nan 8.360 nan 0.000 0.454 138 K N -0.436 119.947 120.400 -0.029 0.000 2.057 138 K HA -0.119 4.202 4.320 0.001 0.000 0.207 138 K C 1.992 178.527 176.600 -0.108 0.000 1.049 138 K CA 1.411 57.665 56.287 -0.056 0.000 0.931 138 K CB -0.090 32.376 32.500 -0.057 0.000 0.714 138 K HN 0.068 nan 8.250 nan 0.000 0.440 139 V N 1.877 121.702 119.914 -0.149 0.000 2.255 139 V HA -0.290 3.831 4.120 0.001 0.000 0.247 139 V C 2.335 178.157 176.094 -0.453 0.000 1.051 139 V CA 1.866 64.028 62.300 -0.229 0.000 1.018 139 V CB -0.416 31.266 31.823 -0.234 0.000 0.641 139 V HN 0.331 nan 8.190 nan 0.000 0.445 140 L N -0.509 120.532 121.223 -0.304 0.000 2.093 140 L HA -0.176 4.164 4.340 0.001 0.000 0.208 140 L C 2.528 179.293 176.870 -0.174 0.000 1.085 140 L CA 1.652 56.335 54.840 -0.263 0.000 0.755 140 L CB -0.562 41.469 42.059 -0.047 0.000 0.904 140 L HN 0.277 nan 8.230 nan 0.000 0.435 141 K N 0.448 120.778 120.400 -0.117 0.000 2.057 141 K HA -0.161 4.159 4.320 0.001 0.000 0.206 141 K C 2.381 178.948 176.600 -0.055 0.000 1.050 141 K CA 1.520 57.775 56.287 -0.053 0.000 0.935 141 K CB -0.117 32.364 32.500 -0.031 0.000 0.715 141 K HN 0.322 nan 8.250 nan 0.000 0.439 142 S N 0.194 115.826 115.700 -0.112 0.000 2.368 142 S HA -0.214 4.257 4.470 0.001 0.000 0.225 142 S C 1.955 176.562 174.600 0.011 0.000 1.030 142 S CA 1.485 59.648 58.200 -0.061 0.000 0.999 142 S CB -0.738 62.419 63.200 -0.071 0.000 0.844 142 S HN 0.689 nan 8.310 nan 0.000 0.459 143 H N -0.617 118.478 119.070 0.041 0.000 2.639 143 H HA 0.488 5.044 4.556 0.001 0.000 0.267 143 H C 1.612 176.959 175.328 0.031 0.000 0.958 143 H CA -0.067 56.006 56.048 0.043 0.000 1.221 143 H CB -0.876 28.922 29.762 0.061 0.000 1.446 143 H HN 0.566 nan 8.280 nan 0.000 0.512 144 G N 0.438 109.456 108.800 0.364 0.000 2.168 144 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 144 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 144 G C -0.028 174.981 174.900 0.182 0.000 0.997 144 G CA 0.536 45.761 45.100 0.209 0.000 0.708 144 G HN 0.630 nan 8.290 nan 0.000 0.520 145 Q N -0.757 119.195 119.800 0.254 0.000 2.169 145 Q HA 0.449 4.789 4.340 0.001 0.000 0.234 145 Q C 0.680 176.673 176.000 -0.013 0.000 0.980 145 Q CA -0.668 55.112 55.803 -0.039 0.000 0.941 145 Q CB 0.854 29.377 28.738 -0.357 0.000 1.199 145 Q HN 0.123 nan 8.270 nan 0.000 0.496 146 D N -0.494 119.823 120.400 -0.138 0.000 2.149 146 D HA -0.048 4.593 4.640 0.001 0.000 0.201 146 D C -0.195 175.846 176.300 -0.431 0.000 0.972 146 D CA 1.459 55.247 54.000 -0.353 0.000 0.835 146 D CB 0.285 40.713 40.800 -0.620 0.000 0.966 146 D HN 0.315 nan 8.370 nan 0.000 0.476 147 Y N -0.248 120.059 120.300 0.011 0.000 2.446 147 Y HA 0.279 4.829 4.550 0.001 0.000 0.338 147 Y C 1.387 177.353 175.900 0.109 0.000 1.055 147 Y CA -0.774 57.346 58.100 0.034 0.000 1.101 147 Y CB 1.354 39.817 38.460 0.004 0.000 1.221 147 Y HN -0.335 nan 8.280 nan 0.000 0.460 148 L N 1.003 122.413 121.223 0.311 0.000 2.079 148 L HA -0.082 4.259 4.340 0.001 0.000 0.210 148 L C -0.141 177.022 176.870 0.489 0.000 1.081 148 L CA 1.085 56.152 54.840 0.378 0.000 0.752 148 L CB -0.203 42.018 42.059 0.269 0.000 0.896 148 L HN 0.346 nan 8.230 nan 0.000 0.433 149 V N -1.059 119.044 119.914 0.315 0.000 2.638 149 V HA 0.518 4.639 4.120 0.001 0.000 0.306 149 V C 0.673 176.830 176.094 0.104 0.000 1.052 149 V CA -0.394 62.039 62.300 0.222 0.000 0.885 149 V CB 1.271 33.187 31.823 0.155 0.000 0.999 149 V HN 0.329 nan 8.190 nan 0.000 0.424 150 G N 4.195 113.035 108.800 0.066 0.000 2.258 150 G HA2 -0.331 3.630 3.960 0.001 0.000 0.274 150 G HA3 -0.331 3.630 3.960 0.001 0.000 0.274 150 G C 0.582 175.481 174.900 -0.001 0.000 1.021 150 G CA 0.751 45.863 45.100 0.020 0.000 0.798 150 G HN 1.311 nan 8.290 nan 0.000 0.507 151 N N -1.198 117.494 118.700 -0.013 0.000 2.716 151 N HA -0.189 4.552 4.740 0.001 0.000 0.250 151 N C 0.033 175.593 175.510 0.084 0.000 1.033 151 N CA 2.209 55.281 53.050 0.038 0.000 0.727 151 N CB -0.664 37.818 38.487 -0.008 0.000 0.950 151 N HN 1.053 nan 8.380 nan 0.000 0.541 152 K N -0.059 120.332 120.400 -0.014 0.000 2.557 152 K HA 0.294 4.614 4.320 0.001 0.000 0.261 152 K C -0.967 175.313 176.600 -0.533 0.000 0.932 152 K CA -0.864 55.231 56.287 -0.320 0.000 0.829 152 K CB 1.101 33.499 32.500 -0.171 0.000 1.358 152 K HN 0.045 nan 8.250 nan 0.000 0.430 153 L N 3.343 123.964 121.223 -1.003 0.000 2.584 153 L HA 0.101 4.441 4.340 0.001 0.000 0.272 153 L C -0.415 176.306 176.870 -0.248 0.000 1.195 153 L CA 1.087 55.534 54.840 -0.654 0.000 0.920 153 L CB 0.217 41.957 42.059 -0.531 0.000 1.173 153 L HN 0.678 nan 8.230 nan 0.000 0.489 154 S N 4.318 119.948 115.700 -0.117 0.000 2.715 154 S HA 0.554 5.025 4.470 0.001 0.000 0.307 154 S C 0.941 175.455 174.600 -0.142 0.000 1.119 154 S CA -0.407 57.739 58.200 -0.090 0.000 0.937 154 S CB 1.304 64.488 63.200 -0.028 0.000 1.150 154 S HN 0.757 nan 8.310 nan 0.000 0.521 155 R N 0.066 120.432 120.500 -0.223 0.000 2.159 155 R HA -0.044 4.297 4.340 0.001 0.000 0.237 155 R C 1.927 177.892 176.300 -0.558 0.000 1.131 155 R CA 1.449 57.277 56.100 -0.453 0.000 0.982 155 R CB -1.145 28.872 30.300 -0.472 0.000 0.868 155 R HN 0.638 nan 8.270 nan 0.000 0.453 156 A N 2.156 124.834 122.820 -0.236 0.000 1.902 156 A HA -0.177 4.144 4.320 0.001 0.000 0.217 156 A C 1.652 179.150 177.584 -0.143 0.000 1.181 156 A CA 1.664 53.638 52.037 -0.105 0.000 0.623 156 A CB -0.427 18.627 19.000 0.090 0.000 0.818 156 A HN 0.358 nan 8.150 nan 0.000 0.443 157 D N 0.309 120.660 120.400 -0.081 0.000 2.116 157 D HA -0.173 4.468 4.640 0.001 0.000 0.193 157 D C 1.898 178.136 176.300 -0.103 0.000 0.998 157 D CA 1.459 55.431 54.000 -0.047 0.000 0.836 157 D CB -0.321 40.532 40.800 0.089 0.000 0.951 157 D HN 0.353 nan 8.370 nan 0.000 0.449 158 I N 1.100 121.571 120.570 -0.164 0.000 2.252 158 I HA -0.193 3.977 4.170 0.001 0.000 0.245 158 I C 2.254 178.233 176.117 -0.230 0.000 1.102 158 I CA 1.283 62.491 61.300 -0.153 0.000 1.385 158 I CB -1.399 36.498 38.000 -0.172 0.000 1.064 158 I HN 0.116 nan 8.210 nan 0.000 0.414 159 H N 0.062 119.016 119.070 -0.194 0.000 2.428 159 H HA -0.043 4.514 4.556 0.001 0.000 0.296 159 H C 2.110 177.226 175.328 -0.355 0.000 1.062 159 H CA 0.796 56.674 56.048 -0.282 0.000 1.350 159 H CB -0.418 29.217 29.762 -0.212 0.000 1.403 159 H HN 0.166 nan 8.280 nan 0.000 0.533 160 L N 0.683 121.766 121.223 -0.233 0.000 1.961 160 L HA -0.120 4.220 4.340 0.001 0.000 0.210 160 L C 2.413 179.105 176.870 -0.297 0.000 1.072 160 L CA 1.256 55.899 54.840 -0.330 0.000 0.749 160 L CB -1.012 40.782 42.059 -0.441 0.000 0.889 160 L HN -0.018 nan 8.230 nan 0.000 0.432 161 V N 0.358 120.129 119.914 -0.238 0.000 2.380 161 V HA -0.354 3.767 4.120 0.001 0.000 0.251 161 V C 2.673 178.600 176.094 -0.279 0.000 1.063 161 V CA 2.099 64.311 62.300 -0.148 0.000 1.055 161 V CB -0.867 30.973 31.823 0.029 0.000 0.657 161 V HN 0.664 nan 8.190 nan 0.000 0.455 162 E N -0.152 119.597 120.200 -0.752 0.000 2.118 162 E HA -0.275 4.076 4.350 0.001 0.000 0.195 162 E C 2.183 178.095 176.600 -1.146 0.000 0.992 162 E CA 1.710 57.230 56.400 -1.467 0.000 0.804 162 E CB -0.113 28.474 29.700 -1.855 0.000 0.741 162 E HN 0.515 nan 8.360 nan 0.000 0.458 163 L N 0.880 121.695 121.223 -0.680 0.000 2.056 163 L HA -0.112 4.228 4.340 0.001 0.000 0.207 163 L C 2.248 179.018 176.870 -0.165 0.000 1.078 163 L CA 1.321 55.925 54.840 -0.394 0.000 0.749 163 L CB -0.329 41.613 42.059 -0.194 0.000 0.901 163 L HN 0.188 nan 8.230 nan 0.000 0.433 164 L N -1.616 119.532 121.223 -0.124 0.000 2.042 164 L HA -0.284 4.057 4.340 0.001 0.000 0.210 164 L C 2.491 179.348 176.870 -0.022 0.000 1.076 164 L CA 1.630 56.456 54.840 -0.024 0.000 0.749 164 L CB -0.947 41.029 42.059 -0.138 0.000 0.893 164 L HN 0.272 nan 8.230 nan 0.000 0.432 165 Y N -1.418 118.831 120.300 -0.085 0.000 2.274 165 Y HA -0.257 4.294 4.550 0.001 0.000 0.290 165 Y C 2.479 178.492 175.900 0.188 0.000 1.145 165 Y CA 1.342 59.474 58.100 0.054 0.000 1.203 165 Y CB -0.299 38.230 38.460 0.114 0.000 0.984 165 Y HN 0.084 nan 8.280 nan 0.000 0.533 166 Y N -1.620 118.786 120.300 0.177 0.000 2.184 166 Y HA -0.149 4.401 4.550 0.001 0.000 0.290 166 Y C 2.516 178.463 175.900 0.077 0.000 1.129 166 Y CA 0.185 58.351 58.100 0.110 0.000 1.144 166 Y CB -1.342 37.153 38.460 0.057 0.000 0.995 166 Y HN -0.132 nan 8.280 nan 0.000 0.513 167 V N 0.701 120.747 119.914 0.220 0.000 2.324 167 V HA -0.335 3.785 4.120 0.001 0.000 0.250 167 V C 2.360 178.526 176.094 0.119 0.000 1.060 167 V CA 2.300 64.679 62.300 0.131 0.000 1.042 167 V CB -0.706 31.200 31.823 0.138 0.000 0.650 167 V HN 0.439 nan 8.190 nan 0.000 0.450 168 E N 0.379 120.656 120.200 0.129 0.000 2.077 168 E HA -0.281 4.069 4.350 0.001 0.000 0.193 168 E C 2.087 178.752 176.600 0.107 0.000 0.989 168 E CA 1.701 58.159 56.400 0.096 0.000 0.800 168 E CB -0.182 29.545 29.700 0.045 0.000 0.746 168 E HN 0.734 nan 8.360 nan 0.000 0.452 169 E N -0.001 120.288 120.200 0.148 0.000 2.265 169 E HA -0.148 4.203 4.350 0.001 0.000 0.196 169 E C 2.025 178.673 176.600 0.080 0.000 0.996 169 E CA 0.861 57.335 56.400 0.123 0.000 0.832 169 E CB 0.089 29.878 29.700 0.147 0.000 0.756 169 E HN 0.390 nan 8.360 nan 0.000 0.491 170 L N -0.282 120.987 121.223 0.077 0.000 2.316 170 L HA 0.128 4.469 4.340 0.001 0.000 0.207 170 L C 0.377 177.269 176.870 0.038 0.000 1.070 170 L CA 0.206 55.075 54.840 0.048 0.000 0.820 170 L CB 0.647 42.731 42.059 0.042 0.000 0.992 170 L HN -0.024 nan 8.230 nan 0.000 0.466 171 D N -1.330 119.097 120.400 0.045 0.000 2.300 171 D HA 0.031 4.671 4.640 0.001 0.000 0.218 171 D C 0.481 176.813 176.300 0.054 0.000 1.326 171 D CA 0.057 54.080 54.000 0.039 0.000 0.942 171 D CB 0.997 41.810 40.800 0.022 0.000 1.495 171 D HN -0.014 nan 8.370 nan 0.000 0.545 172 S N 1.092 116.826 115.700 0.056 0.000 2.555 172 S HA -0.095 4.375 4.470 0.001 0.000 0.230 172 S C 1.747 176.392 174.600 0.076 0.000 0.978 172 S CA 0.945 59.184 58.200 0.064 0.000 0.934 172 S CB -0.143 63.087 63.200 0.050 0.000 0.766 172 S HN 0.391 nan 8.310 nan 0.000 0.533 173 S N 2.057 117.799 115.700 0.071 0.000 2.436 173 S HA 0.138 4.609 4.470 0.001 0.000 0.228 173 S C 1.763 176.441 174.600 0.130 0.000 1.014 173 S CA 0.254 58.502 58.200 0.080 0.000 0.950 173 S CB -0.834 62.399 63.200 0.055 0.000 0.784 173 S HN 0.496 nan 8.310 nan 0.000 0.504 174 L N 0.710 122.011 121.223 0.129 0.000 2.081 174 L HA -0.013 4.328 4.340 0.001 0.000 0.212 174 L C 2.548 179.676 176.870 0.431 0.000 1.080 174 L CA 1.539 56.474 54.840 0.159 0.000 0.754 174 L CB -0.462 41.580 42.059 -0.028 0.000 0.893 174 L HN 0.364 nan 8.230 nan 0.000 0.433 175 I N -0.493 120.361 120.570 0.474 0.000 3.111 175 I HA -0.207 3.964 4.170 0.001 0.000 0.272 175 I C 2.560 178.951 176.117 0.456 0.000 1.268 175 I CA 0.714 62.367 61.300 0.590 0.000 1.467 175 I CB 0.089 38.277 38.000 0.314 0.000 1.087 175 I HN 0.338 nan 8.210 nan 0.000 0.467 176 S N 0.554 116.421 115.700 0.278 0.000 2.374 176 S HA -0.220 4.250 4.470 0.001 0.000 0.227 176 S C 1.835 176.445 174.600 0.017 0.000 1.037 176 S CA 1.694 59.964 58.200 0.117 0.000 1.024 176 S CB -0.809 62.431 63.200 0.067 0.000 0.861 176 S HN 0.589 nan 8.310 nan 0.000 0.456 177 S N -0.053 115.570 115.700 -0.128 0.000 2.660 177 S HA 0.387 4.857 4.470 0.001 0.000 0.227 177 S C -0.342 173.850 174.600 -0.680 0.000 0.948 177 S CA -0.830 57.111 58.200 -0.432 0.000 0.948 177 S CB -0.807 62.058 63.200 -0.559 0.000 0.779 177 S HN 0.451 nan 8.310 nan 0.000 0.487 178 F N 1.951 121.921 119.950 0.034 0.000 2.550 178 F HA 0.425 4.953 4.527 0.001 0.000 0.348 178 F C -1.864 173.911 175.800 -0.041 0.000 1.219 178 F CA -2.374 55.623 58.000 -0.004 0.000 1.203 178 F CB 1.417 40.408 39.000 -0.015 0.000 1.436 178 F HN -0.019 nan 8.300 nan 0.000 0.541 179 P HA -0.164 nan 4.420 nan 0.000 0.216 179 P C 1.582 178.892 177.300 0.016 0.000 1.150 179 P CA 1.462 64.577 63.100 0.025 0.000 0.837 179 P CB 0.536 32.236 31.700 0.001 0.000 0.786 180 L N -1.324 119.913 121.223 0.023 0.000 2.109 180 L HA -0.090 4.250 4.340 0.001 0.000 0.207 180 L C 2.862 179.709 176.870 -0.038 0.000 1.086 180 L CA 0.978 55.815 54.840 -0.004 0.000 0.760 180 L CB -1.014 41.046 42.059 0.002 0.000 0.910 180 L HN -0.123 nan 8.230 nan 0.000 0.437 181 L N -0.187 121.005 121.223 -0.052 0.000 2.046 181 L HA -0.221 4.120 4.340 0.001 0.000 0.208 181 L C 2.690 179.481 176.870 -0.130 0.000 1.077 181 L CA 1.428 56.172 54.840 -0.160 0.000 0.747 181 L CB -0.454 41.401 42.059 -0.341 0.000 0.896 181 L HN 0.211 nan 8.230 nan 0.000 0.432 182 K N 0.032 120.393 120.400 -0.065 0.000 2.009 182 K HA -0.205 4.116 4.320 0.001 0.000 0.210 182 K C 2.222 178.794 176.600 -0.047 0.000 1.049 182 K CA 1.625 57.883 56.287 -0.048 0.000 0.929 182 K CB -0.342 32.153 32.500 -0.009 0.000 0.714 182 K HN 0.296 nan 8.250 nan 0.000 0.440 183 A N 1.245 124.042 122.820 -0.038 0.000 1.933 183 A HA -0.170 4.150 4.320 0.001 0.000 0.218 183 A C 2.117 179.671 177.584 -0.051 0.000 1.175 183 A CA 1.306 53.320 52.037 -0.038 0.000 0.628 183 A CB -0.553 18.426 19.000 -0.035 0.000 0.814 183 A HN 0.291 nan 8.150 nan 0.000 0.444 184 L N -0.133 121.051 121.223 -0.066 0.000 2.046 184 L HA -0.144 4.197 4.340 0.001 0.000 0.208 184 L C 2.323 179.169 176.870 -0.042 0.000 1.077 184 L CA 2.636 57.432 54.840 -0.073 0.000 0.747 184 L CB -0.439 41.565 42.059 -0.091 0.000 0.896 184 L HN 0.444 nan 8.230 nan 0.000 0.432 185 K N -1.264 119.104 120.400 -0.053 0.000 2.032 185 K HA -0.194 4.127 4.320 0.001 0.000 0.209 185 K C 1.823 178.448 176.600 0.042 0.000 1.048 185 K CA 2.181 58.456 56.287 -0.019 0.000 0.927 185 K CB -0.246 32.187 32.500 -0.112 0.000 0.712 185 K HN 0.463 nan 8.250 nan 0.000 0.441 186 T N 0.645 115.206 114.554 0.010 0.000 2.777 186 T HA -0.065 4.285 4.350 0.001 0.000 0.266 186 T C 1.827 176.552 174.700 0.042 0.000 1.040 186 T CA 1.135 63.255 62.100 0.033 0.000 1.141 186 T CB -0.167 68.707 68.868 0.010 0.000 0.868 186 T HN 0.307 nan 8.240 nan 0.000 0.444 187 R N 0.411 120.918 120.500 0.011 0.000 2.096 187 R HA 0.044 4.384 4.340 0.001 0.000 0.235 187 R C 2.343 178.671 176.300 0.047 0.000 1.127 187 R CA 0.975 57.076 56.100 0.001 0.000 0.968 187 R CB -0.331 29.927 30.300 -0.070 0.000 0.861 187 R HN 0.338 nan 8.270 nan 0.000 0.440 188 I N 0.477 121.091 120.570 0.074 0.000 2.277 188 I HA -0.125 4.045 4.170 0.001 0.000 0.243 188 I C 1.901 178.115 176.117 0.162 0.000 1.094 188 I CA 1.178 62.557 61.300 0.132 0.000 1.393 188 I CB -0.878 37.209 38.000 0.145 0.000 1.078 188 I HN 0.042 nan 8.210 nan 0.000 0.417 189 S N 1.121 116.938 115.700 0.195 0.000 2.465 189 S HA -0.112 4.358 4.470 0.001 0.000 0.241 189 S C 1.502 176.179 174.600 0.128 0.000 1.000 189 S CA 0.862 59.190 58.200 0.213 0.000 0.964 189 S CB -0.368 63.014 63.200 0.303 0.000 0.763 189 S HN 0.479 nan 8.310 nan 0.000 0.512 190 N N 0.518 119.278 118.700 0.100 0.000 2.236 190 N HA 0.203 4.944 4.740 0.001 0.000 0.196 190 N C -0.217 175.329 175.510 0.061 0.000 1.114 190 N CA -0.012 53.079 53.050 0.069 0.000 0.859 190 N CB 0.262 38.782 38.487 0.055 0.000 0.982 190 N HN 0.350 nan 8.380 nan 0.000 0.493 191 L N 2.211 123.478 121.223 0.074 0.000 2.499 191 L HA 0.044 4.385 4.340 0.001 0.000 0.273 191 L C -1.107 175.787 176.870 0.040 0.000 1.195 191 L CA -1.099 53.779 54.840 0.063 0.000 0.882 191 L CB 0.499 42.605 42.059 0.078 0.000 1.133 191 L HN -0.165 nan 8.230 nan 0.000 0.483 192 P HA -0.238 nan 4.420 nan 0.000 0.217 192 P C 1.519 178.822 177.300 0.005 0.000 1.158 192 P CA 1.956 65.064 63.100 0.013 0.000 0.887 192 P CB -0.034 31.670 31.700 0.007 0.000 0.792 193 T N -3.333 111.220 114.554 -0.002 0.000 2.821 193 T HA -0.091 4.260 4.350 0.001 0.000 0.267 193 T C 1.793 176.488 174.700 -0.009 0.000 1.046 193 T CA 1.398 63.487 62.100 -0.018 0.000 1.139 193 T CB -1.417 67.426 68.868 -0.042 0.000 0.871 193 T HN -0.080 nan 8.240 nan 0.000 0.454 194 V N 1.584 121.503 119.914 0.009 0.000 2.488 194 V HA -0.001 4.120 4.120 0.001 0.000 0.246 194 V C 2.740 178.845 176.094 0.018 0.000 1.046 194 V CA 1.470 63.780 62.300 0.018 0.000 1.053 194 V CB -0.654 31.215 31.823 0.077 0.000 0.679 194 V HN 0.460 nan 8.190 nan 0.000 0.458 195 K N 0.866 121.281 120.400 0.024 0.000 2.009 195 K HA -0.302 4.018 4.320 0.001 0.000 0.210 195 K C 2.259 178.850 176.600 -0.015 0.000 1.049 195 K CA 2.128 58.421 56.287 0.011 0.000 0.929 195 K CB -0.173 32.339 32.500 0.020 0.000 0.714 195 K HN 0.262 nan 8.250 nan 0.000 0.440 196 K N 0.469 120.866 120.400 -0.006 0.000 2.059 196 K HA -0.215 4.106 4.320 0.001 0.000 0.212 196 K C 1.855 178.443 176.600 -0.019 0.000 1.050 196 K CA 1.892 58.171 56.287 -0.014 0.000 0.927 196 K CB -0.690 31.806 32.500 -0.007 0.000 0.714 196 K HN 0.232 nan 8.250 nan 0.000 0.447 197 F N 0.660 120.499 119.950 -0.185 0.000 2.216 197 F HA -0.032 4.496 4.527 0.001 0.000 0.300 197 F C 1.457 177.075 175.800 -0.303 0.000 1.085 197 F CA 1.288 59.127 58.000 -0.269 0.000 1.326 197 F CB -0.051 38.713 39.000 -0.393 0.000 1.027 197 F HN 0.015 nan 8.300 nan 0.000 0.497 198 L N -0.333 120.713 121.223 -0.296 0.000 2.395 198 L HA -0.048 4.293 4.340 0.001 0.000 0.218 198 L C 1.077 177.803 176.870 -0.239 0.000 1.130 198 L CA 0.254 54.887 54.840 -0.344 0.000 0.826 198 L CB -0.606 41.334 42.059 -0.199 0.000 0.941 198 L HN 0.073 nan 8.230 nan 0.000 0.451 199 Q N 1.096 120.788 119.800 -0.180 0.000 2.394 199 Q HA 0.138 4.478 4.340 0.001 0.000 0.248 199 Q C -1.988 173.926 176.000 -0.144 0.000 0.992 199 Q CA -1.922 53.808 55.803 -0.122 0.000 0.888 199 Q CB 0.268 28.955 28.738 -0.085 0.000 1.257 199 Q HN -0.029 nan 8.270 nan 0.000 0.462 200 P HA -0.083 nan 4.420 nan 0.000 0.266 200 P C 0.416 177.663 177.300 -0.090 0.000 1.195 200 P CA 0.894 63.939 63.100 -0.090 0.000 0.768 200 P CB 0.606 32.272 31.700 -0.056 0.000 0.838 201 G N 1.404 110.150 108.800 -0.090 0.000 2.284 201 G HA2 -0.262 3.699 3.960 0.001 0.000 0.230 201 G HA3 -0.262 3.699 3.960 0.001 0.000 0.230 201 G C 0.448 175.299 174.900 -0.083 0.000 1.021 201 G CA 0.315 45.373 45.100 -0.071 0.000 0.619 201 G HN 0.911 nan 8.290 nan 0.000 0.510 202 S N 1.240 116.861 115.700 -0.132 0.000 2.580 202 S HA 0.458 4.928 4.470 0.001 0.000 0.266 202 S C -0.699 173.831 174.600 -0.117 0.000 1.354 202 S CA 0.102 58.214 58.200 -0.147 0.000 1.008 202 S CB 1.164 64.215 63.200 -0.250 0.000 0.898 202 S HN 0.087 nan 8.310 nan 0.000 0.555 203 P HA -0.020 nan 4.420 nan 0.000 0.229 203 P C 0.344 177.748 177.300 0.173 0.000 1.150 203 P CA 0.568 63.788 63.100 0.201 0.000 0.765 203 P CB -0.040 31.915 31.700 0.425 0.000 0.783 204 R N 1.396 121.730 120.500 -0.277 0.000 2.502 204 R HA 0.019 4.359 4.340 0.001 0.000 0.292 204 R C 0.190 176.447 176.300 -0.071 0.000 0.998 204 R CA 0.310 56.173 56.100 -0.395 0.000 1.056 204 R CB 0.207 29.903 30.300 -1.006 0.000 0.939 204 R HN -0.096 nan 8.270 nan 0.000 0.411 205 K N 5.818 126.276 120.400 0.098 0.000 2.118 205 K HA 0.330 4.651 4.320 0.001 0.000 0.267 205 K C -2.111 174.533 176.600 0.072 0.000 0.991 205 K CA -1.955 54.395 56.287 0.105 0.000 0.916 205 K CB 0.974 33.579 32.500 0.175 0.000 1.041 205 K HN 0.529 nan 8.250 nan 0.000 0.455 206 P HA 0.163 nan 4.420 nan 0.000 0.272 206 P C -2.467 174.847 177.300 0.023 0.000 1.254 206 P CA -1.056 62.059 63.100 0.025 0.000 0.795 206 P CB -0.599 31.105 31.700 0.006 0.000 1.022 207 P HA 0.181 nan 4.420 nan 0.000 0.275 207 P C 0.144 177.426 177.300 -0.030 0.000 1.266 207 P CA -0.177 62.905 63.100 -0.030 0.000 0.793 207 P CB 0.142 31.826 31.700 -0.027 0.000 1.074 208 M N 1.713 121.277 119.600 -0.060 0.000 2.239 208 M HA 0.138 4.619 4.480 0.001 0.000 0.348 208 M C 0.376 176.631 176.300 -0.074 0.000 1.239 208 M CA 0.536 55.789 55.300 -0.077 0.000 1.114 208 M CB -0.816 31.675 32.600 -0.181 0.000 1.641 208 M HN 0.483 nan 8.290 nan 0.000 0.453 209 D N 0.408 120.775 120.400 -0.055 0.000 2.687 209 D HA 0.306 4.947 4.640 0.001 0.000 0.264 209 D C 0.614 176.886 176.300 -0.047 0.000 1.091 209 D CA -0.538 53.433 54.000 -0.047 0.000 1.123 209 D CB 0.453 41.237 40.800 -0.028 0.000 1.407 209 D HN 0.590 nan 8.370 nan 0.000 0.591 210 E N 0.389 120.567 120.200 -0.036 0.000 2.097 210 E HA -0.303 4.047 4.350 0.001 0.000 0.196 210 E C 1.371 177.962 176.600 -0.015 0.000 1.000 210 E CA 1.380 57.764 56.400 -0.028 0.000 0.804 210 E CB -0.238 29.449 29.700 -0.021 0.000 0.740 210 E HN 0.399 nan 8.360 nan 0.000 0.454 211 K N 0.340 120.733 120.400 -0.011 0.000 2.167 211 K HA -0.011 4.309 4.320 0.001 0.000 0.203 211 K C 2.400 179.007 176.600 0.010 0.000 1.052 211 K CA 1.307 57.592 56.287 -0.004 0.000 0.956 211 K CB 0.066 32.560 32.500 -0.009 0.000 0.735 211 K HN 0.305 nan 8.250 nan 0.000 0.451 212 S N 0.480 116.189 115.700 0.016 0.000 2.458 212 S HA 0.046 4.517 4.470 0.001 0.000 0.223 212 S C 1.958 176.613 174.600 0.092 0.000 1.019 212 S CA 0.140 58.370 58.200 0.050 0.000 0.937 212 S CB -0.274 62.955 63.200 0.048 0.000 0.788 212 S HN 0.114 nan 8.310 nan 0.000 0.511 213 L N 1.244 122.491 121.223 0.040 0.000 2.017 213 L HA -0.111 4.230 4.340 0.001 0.000 0.208 213 L C 3.045 179.979 176.870 0.107 0.000 1.073 213 L CA 2.080 56.953 54.840 0.054 0.000 0.745 213 L CB -0.525 41.501 42.059 -0.054 0.000 0.894 213 L HN 0.379 nan 8.230 nan 0.000 0.432 214 E N 0.502 120.732 120.200 0.050 0.000 2.031 214 E HA -0.299 4.052 4.350 0.001 0.000 0.193 214 E C 2.022 178.651 176.600 0.048 0.000 0.994 214 E CA 1.789 58.210 56.400 0.034 0.000 0.800 214 E CB -0.197 29.509 29.700 0.009 0.000 0.752 214 E HN 0.370 nan 8.360 nan 0.000 0.447 215 E N -0.256 119.975 120.200 0.051 0.000 2.097 215 E HA -0.224 4.126 4.350 0.001 0.000 0.196 215 E C 1.949 178.601 176.600 0.087 0.000 1.000 215 E CA 1.704 58.131 56.400 0.046 0.000 0.804 215 E CB -0.156 29.566 29.700 0.037 0.000 0.740 215 E HN 0.267 nan 8.360 nan 0.000 0.454 216 S N 0.410 116.233 115.700 0.205 0.000 2.368 216 S HA -0.079 4.391 4.470 0.001 0.000 0.224 216 S C 1.888 176.729 174.600 0.402 0.000 1.029 216 S CA 0.935 59.380 58.200 0.408 0.000 0.988 216 S CB -0.222 63.328 63.200 0.583 0.000 0.838 216 S HN 0.292 nan 8.310 nan 0.000 0.462 217 R N 1.639 122.271 120.500 0.219 0.000 2.127 217 R HA -0.116 4.225 4.340 0.001 0.000 0.238 217 R C 2.369 178.642 176.300 -0.045 0.000 1.134 217 R CA 1.475 57.554 56.100 -0.035 0.000 0.975 217 R CB -0.298 29.920 30.300 -0.137 0.000 0.865 217 R HN 0.567 nan 8.270 nan 0.000 0.447 218 K N 0.270 120.662 120.400 -0.013 0.000 2.137 218 K HA -0.001 4.319 4.320 0.001 0.000 0.202 218 K C 1.940 178.496 176.600 -0.072 0.000 1.052 218 K CA 0.957 57.219 56.287 -0.043 0.000 0.961 218 K CB -0.086 32.389 32.500 -0.041 0.000 0.741 218 K HN 0.102 nan 8.250 nan 0.000 0.452 219 I N 0.419 120.913 120.570 -0.127 0.000 2.252 219 I HA -0.161 4.009 4.170 0.001 0.000 0.245 219 I C 1.393 177.257 176.117 -0.422 0.000 1.102 219 I CA 1.305 62.392 61.300 -0.354 0.000 1.385 219 I CB -0.076 37.570 38.000 -0.591 0.000 1.064 219 I HN 0.038 nan 8.210 nan 0.000 0.414 220 F N 0.911 120.909 119.950 0.080 0.000 2.721 220 F HA 0.206 4.733 4.527 0.001 0.000 0.301 220 F C 0.597 176.518 175.800 0.202 0.000 1.096 220 F CA -0.621 57.467 58.000 0.147 0.000 1.308 220 F CB -0.194 38.929 39.000 0.205 0.000 1.086 220 F HN -0.018 nan 8.300 nan 0.000 0.587 221 R N 1.252 121.872 120.500 0.201 0.000 2.503 221 R HA -0.246 4.095 4.340 0.001 0.000 0.252 221 R C -1.079 175.313 176.300 0.153 0.000 0.890 221 R CA 0.543 56.683 56.100 0.068 0.000 0.732 221 R CB -2.787 27.533 30.300 0.033 0.000 1.838 221 R HN 0.426 nan 8.270 nan 0.000 0.533 222 F N 0.000 119.990 119.950 0.067 0.000 2.286 222 F HA 0.000 4.527 4.527 0.001 0.000 0.279 222 F CA 0.000 58.025 58.000 0.042 0.000 1.383 222 F CB 0.000 39.012 39.000 0.020 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574