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_A 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 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 E N 1.469 121.693 120.200 0.040 0.000 2.413 3 E HA 0.351 4.702 4.350 0.001 0.000 0.263 3 E C -0.393 176.241 176.600 0.057 0.000 1.015 3 E CA -0.185 56.239 56.400 0.041 0.000 0.916 3 E CB 0.449 30.169 29.700 0.034 0.000 0.947 3 E HN 0.438 nan 8.360 nan 0.000 0.440 4 K N 3.509 123.942 120.400 0.055 0.000 2.436 4 K HA 0.090 4.411 4.320 0.001 0.000 0.275 4 K C -2.135 174.519 176.600 0.090 0.000 0.999 4 K CA -1.350 54.983 56.287 0.077 0.000 0.980 4 K CB -0.067 32.471 32.500 0.064 0.000 0.919 4 K HN 0.473 nan 8.250 nan 0.000 0.484 5 P HA -0.041 nan 4.420 nan 0.000 0.264 5 P C -0.894 176.458 177.300 0.088 0.000 1.183 5 P CA 0.306 63.468 63.100 0.103 0.000 0.763 5 P CB 0.432 32.202 31.700 0.116 0.000 0.807 6 K N 3.209 123.632 120.400 0.038 0.000 2.307 6 K HA 0.450 4.771 4.320 0.001 0.000 0.263 6 K C -1.318 175.227 176.600 -0.092 0.000 0.973 6 K CA -0.647 55.623 56.287 -0.028 0.000 0.846 6 K CB 0.443 32.927 32.500 -0.026 0.000 1.100 6 K HN 0.217 nan 8.250 nan 0.000 0.438 7 L N 4.951 126.076 121.223 -0.163 0.000 2.287 7 L HA 0.314 4.655 4.340 0.001 0.000 0.287 7 L C -0.494 176.251 176.870 -0.207 0.000 1.022 7 L CA -0.297 54.464 54.840 -0.133 0.000 0.814 7 L CB 1.284 43.269 42.059 -0.124 0.000 1.217 7 L HN 0.608 nan 8.230 nan 0.000 0.420 8 H N 4.508 123.633 119.070 0.092 0.000 2.581 8 H HA 0.467 5.022 4.556 -0.001 0.000 0.308 8 H C -1.251 174.269 175.328 0.320 0.000 1.040 8 H CA -0.255 55.888 56.048 0.158 0.000 1.231 8 H CB 1.389 31.246 29.762 0.158 0.000 1.396 8 H HN 0.490 nan 8.280 nan 0.000 0.467 9 Y N 0.523 120.955 120.300 0.220 0.000 2.779 9 Y HA 0.092 4.645 4.550 0.004 0.000 0.340 9 Y C -0.354 175.760 175.900 0.356 0.000 1.252 9 Y CA -0.899 57.375 58.100 0.289 0.000 1.072 9 Y CB 1.158 39.775 38.460 0.261 0.000 1.343 9 Y HN 0.577 nan 8.280 nan 0.000 0.450 10 S N 0.651 116.403 115.700 0.086 0.000 2.655 10 S HA 0.203 4.673 4.470 0.001 0.000 0.265 10 S C 0.278 175.101 174.600 0.373 0.000 1.240 10 S CA -0.572 57.743 58.200 0.191 0.000 0.986 10 S CB 0.584 63.798 63.200 0.024 0.000 0.985 10 S HN 0.686 nan 8.310 nan 0.000 0.562 11 N N 1.034 119.804 118.700 0.116 0.000 2.652 11 N HA 0.142 4.882 4.740 0.001 0.000 0.259 11 N C -0.223 175.325 175.510 0.064 0.000 1.240 11 N CA -0.089 52.884 53.050 -0.128 0.000 0.951 11 N CB -0.927 37.259 38.487 -0.502 0.000 1.281 11 N HN 0.704 nan 8.380 nan 0.000 0.507 12 I N -3.504 117.224 120.570 0.263 0.000 3.067 12 I HA 0.445 4.616 4.170 0.001 0.000 0.312 12 I C 1.282 177.609 176.117 0.350 0.000 1.073 12 I CA -1.129 60.334 61.300 0.273 0.000 1.016 12 I CB 1.711 39.887 38.000 0.293 0.000 1.227 12 I HN -0.291 nan 8.210 nan 0.000 0.456 13 R N 1.960 122.617 120.500 0.261 0.000 2.109 13 R HA 0.100 4.441 4.340 0.001 0.000 0.227 13 R C 1.352 177.793 176.300 0.234 0.000 1.132 13 R CA 1.880 58.119 56.100 0.233 0.000 0.907 13 R CB -0.970 29.412 30.300 0.137 0.000 0.825 13 R HN 1.070 nan 8.270 nan 0.000 0.432 14 G N 0.223 109.174 108.800 0.252 0.000 2.594 14 G HA2 -0.388 3.573 3.960 0.001 0.000 0.297 14 G HA3 -0.388 3.573 3.960 0.001 0.000 0.297 14 G C 0.242 175.168 174.900 0.044 0.000 1.273 14 G CA 0.693 45.954 45.100 0.269 0.000 0.974 14 G HN 0.453 nan 8.290 nan 0.000 0.552 15 R N -0.634 119.822 120.500 -0.073 0.000 2.320 15 R HA 0.276 4.617 4.340 0.001 0.000 0.211 15 R C 2.203 178.306 176.300 -0.330 0.000 0.931 15 R CA 0.858 56.849 56.100 -0.183 0.000 1.071 15 R CB 0.007 30.226 30.300 -0.135 0.000 1.025 15 R HN 0.408 nan 8.270 nan 0.000 0.495 16 M N -0.004 119.282 119.600 -0.523 0.000 2.567 16 M HA 0.077 4.558 4.480 0.001 0.000 0.261 16 M C 1.683 177.901 176.300 -0.137 0.000 1.180 16 M CA 1.279 56.301 55.300 -0.464 0.000 1.143 16 M CB 0.464 32.597 32.600 -0.779 0.000 1.319 16 M HN -0.194 nan 8.290 nan 0.000 0.490 17 E N 0.037 120.241 120.200 0.007 0.000 2.118 17 E HA -0.172 4.179 4.350 0.001 0.000 0.195 17 E C 1.848 178.628 176.600 0.301 0.000 0.992 17 E CA 1.920 58.463 56.400 0.238 0.000 0.804 17 E CB -0.234 29.664 29.700 0.331 0.000 0.741 17 E HN 0.635 nan 8.360 nan 0.000 0.458 18 S N -0.907 114.865 115.700 0.121 0.000 2.453 18 S HA -0.055 4.415 4.470 0.001 0.000 0.231 18 S C 2.013 176.648 174.600 0.059 0.000 1.005 18 S CA 0.758 58.996 58.200 0.064 0.000 0.949 18 S CB -0.355 62.782 63.200 -0.104 0.000 0.774 18 S HN 0.294 nan 8.310 nan 0.000 0.510 19 I N 1.716 122.275 120.570 -0.018 0.000 2.233 19 I HA -0.077 4.094 4.170 0.001 0.000 0.243 19 I C 2.982 179.013 176.117 -0.143 0.000 1.093 19 I CA 0.975 62.224 61.300 -0.086 0.000 1.380 19 I CB -0.285 37.626 38.000 -0.149 0.000 1.067 19 I HN 0.187 nan 8.210 nan 0.000 0.413 20 R N -0.164 120.271 120.500 -0.108 0.000 2.096 20 R HA -0.242 4.099 4.340 0.001 0.000 0.240 20 R C 2.139 178.287 176.300 -0.253 0.000 1.139 20 R CA 2.156 58.193 56.100 -0.106 0.000 0.952 20 R CB -0.622 29.823 30.300 0.241 0.000 0.854 20 R HN 0.344 nan 8.270 nan 0.000 0.436 21 W N 0.616 121.715 121.300 -0.335 0.000 2.335 21 W HA -0.164 4.500 4.660 0.007 0.000 0.311 21 W C 2.115 178.396 176.519 -0.398 0.000 1.213 21 W CA 0.756 57.777 57.345 -0.540 0.000 1.274 21 W CB -0.641 28.741 29.460 -0.131 0.000 1.148 21 W HN 0.082 nan 8.180 nan 0.000 0.498 22 L N -0.132 121.115 121.223 0.040 0.000 2.027 22 L HA -0.116 4.225 4.340 0.001 0.000 0.206 22 L C 2.148 178.966 176.870 -0.087 0.000 1.074 22 L CA 1.795 56.638 54.840 0.004 0.000 0.745 22 L CB -1.249 40.856 42.059 0.077 0.000 0.898 22 L HN -0.017 nan 8.230 nan 0.000 0.433 23 L N -0.859 120.293 121.223 -0.118 0.000 2.042 23 L HA -0.216 4.125 4.340 0.001 0.000 0.210 23 L C 2.607 179.422 176.870 -0.093 0.000 1.076 23 L CA 1.295 56.073 54.840 -0.103 0.000 0.749 23 L CB -0.814 41.175 42.059 -0.118 0.000 0.893 23 L HN 0.373 nan 8.230 nan 0.000 0.432 24 A N -0.184 122.535 122.820 -0.169 0.000 1.873 24 A HA -0.140 4.181 4.320 0.001 0.000 0.215 24 A C 2.505 179.953 177.584 -0.227 0.000 1.186 24 A CA 1.576 53.455 52.037 -0.263 0.000 0.616 24 A CB -0.739 17.808 19.000 -0.755 0.000 0.823 24 A HN 0.396 nan 8.150 nan 0.000 0.442 25 A N -0.401 122.284 122.820 -0.225 0.000 1.978 25 A HA 0.202 4.523 4.320 0.001 0.000 0.220 25 A C 2.138 179.655 177.584 -0.112 0.000 1.170 25 A CA 1.835 53.804 52.037 -0.114 0.000 0.636 25 A CB -0.662 18.311 19.000 -0.044 0.000 0.810 25 A HN 1.130 nan 8.150 nan 0.000 0.448 26 A N -1.719 121.003 122.820 -0.163 0.000 2.337 26 A HA 0.449 4.770 4.320 0.001 0.000 0.227 26 A C 1.573 178.972 177.584 -0.307 0.000 1.259 26 A CA 0.957 52.855 52.037 -0.232 0.000 0.870 26 A CB -1.005 17.809 19.000 -0.311 0.000 0.927 26 A HN 1.857 nan 8.150 nan 0.000 0.497 27 G N -1.065 107.612 108.800 -0.206 0.000 2.160 27 G HA2 -0.188 3.773 3.960 0.001 0.000 0.251 27 G HA3 -0.188 3.773 3.960 0.001 0.000 0.251 27 G C 0.012 174.805 174.900 -0.178 0.000 1.008 27 G CA 0.251 45.252 45.100 -0.165 0.000 0.724 27 G HN 0.948 nan 8.290 nan 0.000 0.514 28 V N 1.264 121.066 119.914 -0.186 0.000 2.328 28 V HA 0.414 4.534 4.120 0.001 0.000 0.278 28 V C 0.344 176.461 176.094 0.037 0.000 1.021 28 V CA -1.382 60.846 62.300 -0.119 0.000 0.838 28 V CB 1.496 33.199 31.823 -0.199 0.000 0.999 28 V HN 0.322 nan 8.190 nan 0.000 0.447 29 E N 4.976 125.166 120.200 -0.017 0.000 2.392 29 E HA 0.425 4.775 4.350 0.001 0.000 0.264 29 E C -0.552 176.068 176.600 0.034 0.000 1.024 29 E CA 0.166 56.510 56.400 -0.092 0.000 0.903 29 E CB 1.183 30.828 29.700 -0.092 0.000 0.963 29 E HN 0.618 nan 8.360 nan 0.000 0.432 30 F N -1.500 118.434 119.950 -0.027 0.000 2.692 30 F HA 0.605 5.137 4.527 0.008 0.000 0.320 30 F C -0.402 175.373 175.800 -0.041 0.000 1.123 30 F CA -1.314 56.669 58.000 -0.028 0.000 0.961 30 F CB 1.200 40.184 39.000 -0.027 0.000 1.383 30 F HN 0.136 nan 8.300 nan 0.000 0.483 31 E N 0.159 120.486 120.200 0.211 0.000 2.212 31 E HA 0.406 4.756 4.350 0.001 0.000 0.268 31 E C -1.478 175.145 176.600 0.038 0.000 0.902 31 E CA -0.975 55.458 56.400 0.056 0.000 0.779 31 E CB 2.356 32.051 29.700 -0.009 0.000 1.172 31 E HN 0.583 nan 8.360 nan 0.000 0.409 32 E N 2.167 122.287 120.200 -0.134 0.000 2.185 32 E HA 0.176 4.526 4.350 0.001 0.000 0.261 32 E C -0.929 175.289 176.600 -0.637 0.000 0.879 32 E CA -0.545 55.613 56.400 -0.404 0.000 0.756 32 E CB 1.841 31.191 29.700 -0.584 0.000 1.152 32 E HN 0.138 nan 8.360 nan 0.000 0.416 33 K N 4.470 124.574 120.400 -0.492 0.000 2.266 33 K HA 0.216 4.536 4.320 0.001 0.000 0.274 33 K C -1.063 175.418 176.600 -0.200 0.000 1.090 33 K CA -0.504 55.590 56.287 -0.322 0.000 0.925 33 K CB 0.224 32.584 32.500 -0.233 0.000 1.225 33 K HN 0.252 nan 8.250 nan 0.000 0.458 34 F N 4.920 124.912 119.950 0.071 0.000 2.472 34 F HA 0.202 4.728 4.527 -0.001 0.000 0.364 34 F C 0.736 176.573 175.800 0.061 0.000 1.090 34 F CA -0.491 57.560 58.000 0.086 0.000 1.188 34 F CB 0.295 39.342 39.000 0.077 0.000 1.105 34 F HN 0.292 nan 8.300 nan 0.000 0.536 35 I N 4.923 125.641 120.570 0.245 0.000 2.452 35 I HA 0.056 4.227 4.170 0.001 0.000 0.287 35 I C 0.863 177.011 176.117 0.051 0.000 1.079 35 I CA 0.261 61.620 61.300 0.099 0.000 1.387 35 I CB 0.764 38.775 38.000 0.018 0.000 1.404 35 I HN 0.682 nan 8.210 nan 0.000 0.522 36 K N 3.426 123.838 120.400 0.019 0.000 2.380 36 K HA 0.148 4.469 4.320 0.001 0.000 0.198 36 K C 0.140 176.711 176.600 -0.047 0.000 1.070 36 K CA 0.052 56.337 56.287 -0.003 0.000 1.040 36 K CB 0.622 33.136 32.500 0.024 0.000 0.903 36 K HN 0.772 nan 8.250 nan 0.000 0.549 37 S N -1.632 114.026 115.700 -0.070 0.000 2.705 37 S HA 0.566 5.036 4.470 0.001 0.000 0.280 37 S C 0.636 175.160 174.600 -0.126 0.000 1.174 37 S CA -0.538 57.611 58.200 -0.087 0.000 0.823 37 S CB 1.466 64.635 63.200 -0.051 0.000 1.162 37 S HN -0.048 nan 8.310 nan 0.000 0.487 38 A N 0.332 123.086 122.820 -0.111 0.000 2.015 38 A HA 0.063 4.383 4.320 0.001 0.000 0.219 38 A C 1.732 179.273 177.584 -0.072 0.000 1.163 38 A CA 1.604 53.578 52.037 -0.105 0.000 0.646 38 A CB -1.057 17.902 19.000 -0.067 0.000 0.806 38 A HN 0.848 nan 8.150 nan 0.000 0.448 39 E N 0.452 120.618 120.200 -0.057 0.000 2.106 39 E HA -0.124 4.227 4.350 0.001 0.000 0.192 39 E C 1.371 177.942 176.600 -0.048 0.000 0.984 39 E CA 1.175 57.549 56.400 -0.044 0.000 0.806 39 E CB -0.133 29.546 29.700 -0.034 0.000 0.750 39 E HN 0.512 nan 8.360 nan 0.000 0.458 40 D N 0.033 120.403 120.400 -0.050 0.000 2.144 40 D HA -0.136 4.505 4.640 0.001 0.000 0.199 40 D C 1.802 178.073 176.300 -0.048 0.000 0.984 40 D CA 0.659 54.635 54.000 -0.040 0.000 0.834 40 D CB -0.061 40.725 40.800 -0.023 0.000 0.955 40 D HN 0.101 nan 8.370 nan 0.000 0.465 41 L N 1.163 122.346 121.223 -0.066 0.000 2.131 41 L HA -0.074 4.266 4.340 0.001 0.000 0.206 41 L C 1.296 178.144 176.870 -0.037 0.000 1.087 41 L CA 1.658 56.468 54.840 -0.050 0.000 0.767 41 L CB -0.487 41.523 42.059 -0.082 0.000 0.917 41 L HN -0.196 nan 8.230 nan 0.000 0.441 42 D N -0.366 120.009 120.400 -0.042 0.000 2.178 42 D HA -0.208 4.432 4.640 0.001 0.000 0.201 42 D C 2.078 178.343 176.300 -0.058 0.000 0.980 42 D CA 0.973 54.952 54.000 -0.036 0.000 0.842 42 D CB 0.036 40.817 40.800 -0.031 0.000 0.948 42 D HN 0.370 nan 8.370 nan 0.000 0.472 43 K N 0.465 120.817 120.400 -0.080 0.000 2.001 43 K HA -0.065 4.255 4.320 0.001 0.000 0.208 43 K C 2.265 178.743 176.600 -0.204 0.000 1.048 43 K CA 0.576 56.789 56.287 -0.124 0.000 0.932 43 K CB -0.144 32.284 32.500 -0.120 0.000 0.715 43 K HN 0.067 nan 8.250 nan 0.000 0.437 44 L N 0.544 121.637 121.223 -0.217 0.000 2.043 44 L HA -0.236 4.105 4.340 0.001 0.000 0.212 44 L C 2.628 179.428 176.870 -0.118 0.000 1.075 44 L CA 1.539 56.218 54.840 -0.268 0.000 0.752 44 L CB -0.443 41.540 42.059 -0.127 0.000 0.891 44 L HN 0.163 nan 8.230 nan 0.000 0.432 45 R N -0.236 120.230 120.500 -0.057 0.000 2.096 45 R HA -0.171 4.170 4.340 0.001 0.000 0.235 45 R C 2.136 178.421 176.300 -0.025 0.000 1.127 45 R CA 1.779 57.869 56.100 -0.016 0.000 0.968 45 R CB -0.343 29.958 30.300 0.000 0.000 0.861 45 R HN 0.360 nan 8.270 nan 0.000 0.440 46 N N 0.273 118.941 118.700 -0.055 0.000 2.250 46 N HA -0.109 4.632 4.740 0.001 0.000 0.181 46 N C 0.724 176.206 175.510 -0.046 0.000 1.017 46 N CA 1.079 54.102 53.050 -0.045 0.000 0.866 46 N CB 0.128 38.584 38.487 -0.050 0.000 0.985 46 N HN 0.026 nan 8.380 nan 0.000 0.429 47 D N -0.279 120.058 120.400 -0.105 0.000 2.392 47 D HA 0.071 4.712 4.640 0.001 0.000 0.228 47 D C 0.783 177.158 176.300 0.125 0.000 1.003 47 D CA 0.967 54.921 54.000 -0.077 0.000 0.917 47 D CB -0.577 39.983 40.800 -0.400 0.000 0.890 47 D HN 0.434 nan 8.370 nan 0.000 0.532 48 G N 0.477 109.332 108.800 0.092 0.000 2.246 48 G HA2 -0.352 3.609 3.960 0.001 0.000 0.273 48 G HA3 -0.352 3.609 3.960 0.001 0.000 0.273 48 G C 0.499 175.507 174.900 0.179 0.000 1.055 48 G CA 0.005 45.167 45.100 0.104 0.000 0.851 48 G HN 0.306 nan 8.290 nan 0.000 0.500 49 Y N -0.740 119.509 120.300 -0.084 0.000 2.523 49 Y HA 0.402 4.952 4.550 0.000 0.000 0.279 49 Y C 1.572 177.403 175.900 -0.114 0.000 1.139 49 Y CA 0.175 58.207 58.100 -0.113 0.000 1.296 49 Y CB 0.473 38.838 38.460 -0.158 0.000 1.045 49 Y HN 0.369 nan 8.280 nan 0.000 0.538 50 L N -0.447 120.808 121.223 0.052 0.000 2.415 50 L HA 0.263 4.604 4.340 0.001 0.000 0.268 50 L C 1.091 177.914 176.870 -0.078 0.000 0.984 50 L CA -0.232 54.608 54.840 0.000 0.000 0.853 50 L CB 1.592 43.681 42.059 0.050 0.000 1.215 50 L HN -0.002 nan 8.230 nan 0.000 0.419 51 M N 2.073 121.549 119.600 -0.206 0.000 2.106 51 M HA -0.155 4.326 4.480 0.001 0.000 0.259 51 M C 0.407 176.380 176.300 -0.546 0.000 1.068 51 M CA 2.436 57.454 55.300 -0.471 0.000 1.100 51 M CB 0.142 32.282 32.600 -0.767 0.000 1.351 51 M HN 0.524 nan 8.290 nan 0.000 0.404 52 F N 0.096 120.053 119.950 0.011 0.000 2.735 52 F HA 0.252 4.784 4.527 0.008 0.000 0.304 52 F C 0.408 176.219 175.800 0.018 0.000 1.119 52 F CA -0.561 57.445 58.000 0.010 0.000 1.280 52 F CB 0.179 39.180 39.000 0.002 0.000 0.994 52 F HN 0.165 nan 8.300 nan 0.000 0.520 53 Q N -0.358 119.514 119.800 0.120 0.000 2.481 53 Q HA -0.250 4.090 4.340 0.001 0.000 0.258 53 Q C -0.493 175.578 176.000 0.118 0.000 0.961 53 Q CA 0.847 56.708 55.803 0.097 0.000 1.121 53 Q CB -2.413 26.376 28.738 0.084 0.000 1.503 53 Q HN 0.575 nan 8.270 nan 0.000 0.544 54 Q N -0.505 119.379 119.800 0.140 0.000 2.423 54 Q HA 0.772 5.113 4.340 0.001 0.000 0.278 54 Q C 0.022 176.119 176.000 0.163 0.000 1.097 54 Q CA -0.694 55.196 55.803 0.145 0.000 0.809 54 Q CB 2.659 31.464 28.738 0.111 0.000 1.391 54 Q HN 0.132 nan 8.270 nan 0.000 0.428 55 V N -2.161 117.880 119.914 0.213 0.000 2.975 55 V HA 0.680 4.800 4.120 0.001 0.000 0.318 55 V C -2.557 173.708 176.094 0.285 0.000 1.077 55 V CA -2.614 59.856 62.300 0.284 0.000 1.000 55 V CB 0.725 32.797 31.823 0.415 0.000 1.066 55 V HN 0.577 nan 8.190 nan 0.000 0.452 56 P HA 0.260 nan 4.420 nan 0.000 0.266 56 P C -0.646 176.745 177.300 0.152 0.000 1.195 56 P CA 0.067 63.274 63.100 0.179 0.000 0.768 56 P CB 0.238 31.895 31.700 -0.073 0.000 0.838 57 M N 3.259 122.970 119.600 0.186 0.000 2.326 57 M HA 0.353 4.834 4.480 0.001 0.000 0.292 57 M C -1.912 174.491 176.300 0.171 0.000 1.081 57 M CA -0.836 54.548 55.300 0.141 0.000 0.919 57 M CB 2.137 34.808 32.600 0.117 0.000 1.634 57 M HN -0.010 nan 8.290 nan 0.000 0.451 58 V N 4.384 124.351 119.914 0.089 0.000 2.495 58 V HA 0.420 4.541 4.120 0.001 0.000 0.298 58 V C -0.324 175.802 176.094 0.053 0.000 1.031 58 V CA -0.722 61.621 62.300 0.073 0.000 0.871 58 V CB 2.023 33.847 31.823 0.001 0.000 0.988 58 V HN 0.774 nan 8.190 nan 0.000 0.432 59 E N 4.726 124.979 120.200 0.088 0.000 2.130 59 E HA 0.627 4.978 4.350 0.001 0.000 0.284 59 E C -0.813 175.795 176.600 0.013 0.000 1.018 59 E CA -0.155 56.262 56.400 0.028 0.000 0.817 59 E CB 1.994 31.734 29.700 0.067 0.000 1.078 59 E HN 0.560 nan 8.360 nan 0.000 0.396 60 I N 2.374 122.928 120.570 -0.026 0.000 2.680 60 I HA 0.101 4.272 4.170 0.001 0.000 0.291 60 I C -1.206 174.888 176.117 -0.038 0.000 1.244 60 I CA -0.432 60.871 61.300 0.005 0.000 1.042 60 I CB 1.659 39.687 38.000 0.047 0.000 1.277 60 I HN 0.381 nan 8.210 nan 0.000 0.423 61 D N 5.621 126.036 120.400 0.024 0.000 2.737 61 D HA -0.189 4.451 4.640 0.001 0.000 0.233 61 D C 0.932 177.212 176.300 -0.034 0.000 1.155 61 D CA 1.921 55.935 54.000 0.024 0.000 0.667 61 D CB -1.083 39.778 40.800 0.102 0.000 1.060 61 D HN 1.255 nan 8.370 nan 0.000 0.427 62 G N -1.599 107.175 108.800 -0.043 0.000 2.148 62 G HA2 -0.346 3.615 3.960 0.001 0.000 0.254 62 G HA3 -0.346 3.615 3.960 0.001 0.000 0.254 62 G C 0.357 175.199 174.900 -0.096 0.000 0.981 62 G CA 0.670 45.734 45.100 -0.059 0.000 0.670 62 G HN 0.453 nan 8.290 nan 0.000 0.528 63 M N -0.548 118.975 119.600 -0.128 0.000 2.598 63 M HA 0.476 4.957 4.480 0.001 0.000 0.317 63 M C 0.313 176.521 176.300 -0.154 0.000 1.201 63 M CA -0.565 54.639 55.300 -0.160 0.000 0.971 63 M CB 1.752 34.214 32.600 -0.230 0.000 1.657 63 M HN -0.087 nan 8.290 nan 0.000 0.470 64 K N 2.792 123.093 120.400 -0.166 0.000 2.459 64 K HA 0.438 4.758 4.320 0.001 0.000 0.218 64 K C -1.166 175.359 176.600 -0.126 0.000 1.067 64 K CA -0.211 55.976 56.287 -0.167 0.000 1.045 64 K CB 0.334 32.687 32.500 -0.246 0.000 1.623 64 K HN 0.606 nan 8.250 nan 0.000 0.509 65 L N 3.506 124.666 121.223 -0.105 0.000 2.361 65 L HA 0.159 4.500 4.340 0.001 0.000 0.278 65 L C 0.300 177.154 176.870 -0.026 0.000 1.113 65 L CA -0.408 54.382 54.840 -0.084 0.000 0.849 65 L CB 0.711 42.702 42.059 -0.113 0.000 1.155 65 L HN 0.201 nan 8.230 nan 0.000 0.452 66 V N 1.809 121.719 119.914 -0.006 0.000 2.919 66 V HA 0.637 4.757 4.120 0.001 0.000 0.316 66 V C -0.793 175.350 176.094 0.082 0.000 1.077 66 V CA -0.620 61.709 62.300 0.049 0.000 0.977 66 V CB 1.899 33.763 31.823 0.069 0.000 1.039 66 V HN 0.836 nan 8.190 nan 0.000 0.441 67 Q N 1.469 121.320 119.800 0.084 0.000 2.057 67 Q HA -0.116 4.224 4.340 0.001 0.000 0.279 67 Q C 0.782 176.793 176.000 0.019 0.000 0.842 67 Q CA 0.765 56.606 55.803 0.064 0.000 0.524 67 Q CB -1.557 27.241 28.738 0.099 0.000 0.641 67 Q HN 1.200 nan 8.270 nan 0.000 0.321 68 T N 1.312 115.857 114.554 -0.015 0.000 2.684 68 T HA -0.273 4.078 4.350 0.001 0.000 0.267 68 T C 1.666 176.343 174.700 -0.038 0.000 1.032 68 T CA 2.150 64.221 62.100 -0.048 0.000 1.155 68 T CB 0.032 68.850 68.868 -0.084 0.000 0.857 68 T HN 0.385 nan 8.240 nan 0.000 0.457 69 R N 0.246 120.734 120.500 -0.021 0.000 2.119 69 R HA 0.187 4.527 4.340 0.001 0.000 0.222 69 R C 2.837 179.158 176.300 0.036 0.000 1.088 69 R CA 0.907 57.003 56.100 -0.006 0.000 0.984 69 R CB -0.322 29.979 30.300 0.000 0.000 0.884 69 R HN 0.379 nan 8.270 nan 0.000 0.447 70 A N 1.667 124.514 122.820 0.046 0.000 1.845 70 A HA -0.162 4.159 4.320 0.001 0.000 0.215 70 A C 2.122 179.756 177.584 0.084 0.000 1.195 70 A CA 1.258 53.337 52.037 0.070 0.000 0.616 70 A CB -0.565 18.469 19.000 0.057 0.000 0.832 70 A HN 0.142 nan 8.150 nan 0.000 0.443 71 I N -0.271 120.328 120.570 0.049 0.000 2.091 71 I HA -0.332 3.839 4.170 0.001 0.000 0.239 71 I C 2.515 178.684 176.117 0.087 0.000 1.061 71 I CA 1.606 62.939 61.300 0.056 0.000 1.317 71 I CB -0.586 37.419 38.000 0.008 0.000 1.031 71 I HN 0.298 nan 8.210 nan 0.000 0.401 72 L N 0.436 121.678 121.223 0.032 0.000 2.013 72 L HA -0.266 4.075 4.340 0.001 0.000 0.212 72 L C 2.426 179.307 176.870 0.019 0.000 1.073 72 L CA 1.554 56.402 54.840 0.013 0.000 0.753 72 L CB -0.736 41.291 42.059 -0.053 0.000 0.890 72 L HN 0.354 nan 8.230 nan 0.000 0.432 73 N N -0.898 117.831 118.700 0.049 0.000 2.120 73 N HA -0.234 4.507 4.740 0.001 0.000 0.188 73 N C 1.665 177.283 175.510 0.181 0.000 1.024 73 N CA 1.172 54.286 53.050 0.107 0.000 0.852 73 N CB -0.497 38.125 38.487 0.225 0.000 1.003 73 N HN 0.307 nan 8.380 nan 0.000 0.424 74 Y N 1.418 121.757 120.300 0.065 0.000 2.128 74 Y HA -0.115 4.432 4.550 -0.006 0.000 0.284 74 Y C 2.094 178.015 175.900 0.034 0.000 1.154 74 Y CA 1.480 59.607 58.100 0.045 0.000 1.149 74 Y CB -0.372 38.100 38.460 0.021 0.000 0.976 74 Y HN -0.012 nan 8.280 nan 0.000 0.505 75 I N -0.118 120.518 120.570 0.110 0.000 2.226 75 I HA -0.314 3.857 4.170 0.001 0.000 0.245 75 I C 2.687 178.838 176.117 0.058 0.000 1.100 75 I CA 1.139 62.498 61.300 0.098 0.000 1.374 75 I CB -0.835 37.267 38.000 0.170 0.000 1.057 75 I HN 0.311 nan 8.210 nan 0.000 0.413 76 A N 0.202 123.027 122.820 0.007 0.000 1.873 76 A HA -0.242 4.078 4.320 0.001 0.000 0.218 76 A C 2.507 180.111 177.584 0.034 0.000 1.193 76 A CA 2.520 54.538 52.037 -0.032 0.000 0.629 76 A CB -0.902 17.931 19.000 -0.278 0.000 0.826 76 A HN 0.389 nan 8.150 nan 0.000 0.447 77 S N -0.845 114.890 115.700 0.058 0.000 2.368 77 S HA -0.123 4.347 4.470 0.001 0.000 0.224 77 S C 2.030 176.515 174.600 -0.192 0.000 1.029 77 S CA 1.380 59.583 58.200 0.005 0.000 0.988 77 S CB -0.242 62.962 63.200 0.007 0.000 0.838 77 S HN 0.607 nan 8.310 nan 0.000 0.462 78 K N -0.017 120.140 120.400 -0.405 0.000 2.063 78 K HA -0.129 4.191 4.320 0.001 0.000 0.208 78 K C 0.764 176.972 176.600 -0.655 0.000 1.048 78 K CA 1.379 57.274 56.287 -0.653 0.000 0.928 78 K CB -0.141 31.781 32.500 -0.964 0.000 0.713 78 K HN 0.411 nan 8.250 nan 0.000 0.442 79 Y N 0.939 121.177 120.300 -0.103 0.000 2.524 79 Y HA 0.192 4.740 4.550 -0.002 0.000 0.266 79 Y C -0.136 175.732 175.900 -0.054 0.000 1.180 79 Y CA -0.379 57.680 58.100 -0.068 0.000 1.244 79 Y CB 0.017 38.442 38.460 -0.058 0.000 1.125 79 Y HN 0.132 nan 8.280 nan 0.000 0.524 80 N N 0.525 119.239 118.700 0.023 0.000 2.756 80 N HA -0.211 4.530 4.740 0.001 0.000 0.248 80 N C -0.185 175.341 175.510 0.028 0.000 1.062 80 N CA 0.740 53.800 53.050 0.017 0.000 0.696 80 N CB -1.490 36.996 38.487 -0.000 0.000 0.946 80 N HN 0.445 nan 8.380 nan 0.000 0.548 81 L N -0.939 120.310 121.223 0.044 0.000 3.014 81 L HA 0.189 4.530 4.340 0.001 0.000 0.263 81 L C 0.540 177.438 176.870 0.047 0.000 1.207 81 L CA -0.102 54.744 54.840 0.010 0.000 1.017 81 L CB 0.081 42.124 42.059 -0.027 0.000 1.360 81 L HN 0.120 nan 8.230 nan 0.000 0.560 82 Y N 1.180 121.458 120.300 -0.037 0.000 2.696 82 Y HA 0.532 5.073 4.550 -0.015 0.000 0.260 82 Y C 0.912 176.789 175.900 -0.040 0.000 1.165 82 Y CA -0.666 57.415 58.100 -0.032 0.000 1.189 82 Y CB 0.261 38.704 38.460 -0.028 0.000 1.180 82 Y HN 0.156 nan 8.280 nan 0.000 0.538 83 G N 1.185 110.056 108.800 0.117 0.000 2.707 83 G HA2 -0.254 3.707 3.960 0.001 0.000 0.686 83 G HA3 -0.254 3.707 3.960 0.001 0.000 0.686 83 G C 0.599 175.494 174.900 -0.009 0.000 1.315 83 G CA -0.198 44.920 45.100 0.031 0.000 0.832 83 G HN 0.374 nan 8.290 nan 0.000 0.573 84 K N -0.510 119.876 120.400 -0.023 0.000 2.314 84 K HA 0.334 4.654 4.320 0.001 0.000 0.198 84 K C 0.560 177.134 176.600 -0.044 0.000 1.045 84 K CA 1.476 57.744 56.287 -0.031 0.000 0.988 84 K CB 0.242 32.726 32.500 -0.026 0.000 0.783 84 K HN 0.895 nan 8.250 nan 0.000 0.484 85 D N -1.116 119.252 120.400 -0.054 0.000 2.692 85 D HA 0.027 4.668 4.640 0.001 0.000 0.303 85 D C 0.516 176.765 176.300 -0.085 0.000 1.278 85 D CA -0.830 53.132 54.000 -0.064 0.000 0.852 85 D CB 0.125 40.898 40.800 -0.045 0.000 1.375 85 D HN -0.075 nan 8.370 nan 0.000 0.453 86 I N 0.027 120.547 120.570 -0.084 0.000 2.264 86 I HA -0.250 3.921 4.170 0.001 0.000 0.248 86 I C 1.624 177.694 176.117 -0.078 0.000 1.111 86 I CA 1.277 62.521 61.300 -0.094 0.000 1.382 86 I CB -0.003 37.953 38.000 -0.073 0.000 1.060 86 I HN 0.315 nan 8.210 nan 0.000 0.418 87 K N 0.279 120.645 120.400 -0.056 0.000 2.057 87 K HA -0.168 4.153 4.320 0.001 0.000 0.206 87 K C 1.916 178.486 176.600 -0.050 0.000 1.050 87 K CA 1.271 57.532 56.287 -0.043 0.000 0.935 87 K CB -0.157 32.327 32.500 -0.026 0.000 0.715 87 K HN 0.454 nan 8.250 nan 0.000 0.439 88 E N 0.908 121.078 120.200 -0.050 0.000 2.152 88 E HA -0.113 4.237 4.350 0.001 0.000 0.192 88 E C 1.893 178.458 176.600 -0.059 0.000 0.983 88 E CA 0.712 57.083 56.400 -0.048 0.000 0.818 88 E CB 0.183 29.865 29.700 -0.029 0.000 0.758 88 E HN 0.204 nan 8.360 nan 0.000 0.467 89 K N 0.401 120.750 120.400 -0.085 0.000 2.063 89 K HA -0.142 4.178 4.320 0.001 0.000 0.208 89 K C 2.144 178.710 176.600 -0.057 0.000 1.048 89 K CA 1.083 57.299 56.287 -0.118 0.000 0.928 89 K CB -0.115 32.205 32.500 -0.302 0.000 0.713 89 K HN 0.028 nan 8.250 nan 0.000 0.442 90 A N 1.475 124.252 122.820 -0.072 0.000 1.930 90 A HA -0.108 4.213 4.320 0.001 0.000 0.217 90 A C 2.157 179.687 177.584 -0.090 0.000 1.175 90 A CA 1.060 53.065 52.037 -0.052 0.000 0.627 90 A CB -0.501 18.474 19.000 -0.042 0.000 0.815 90 A HN 0.138 nan 8.150 nan 0.000 0.443 91 L N -0.636 120.490 121.223 -0.162 0.000 1.994 91 L HA -0.193 4.147 4.340 0.001 0.000 0.208 91 L C 2.528 178.992 176.870 -0.676 0.000 1.071 91 L CA 1.486 56.084 54.840 -0.403 0.000 0.745 91 L CB -0.608 41.234 42.059 -0.362 0.000 0.892 91 L HN 0.379 nan 8.230 nan 0.000 0.431 92 I N -0.209 120.159 120.570 -0.336 0.000 2.127 92 I HA -0.331 3.840 4.170 0.001 0.000 0.241 92 I C 2.205 178.345 176.117 0.038 0.000 1.075 92 I CA 1.352 62.575 61.300 -0.128 0.000 1.334 92 I CB -0.477 37.578 38.000 0.090 0.000 1.040 92 I HN 0.254 nan 8.210 nan 0.000 0.405 93 D N 0.451 120.917 120.400 0.110 0.000 2.133 93 D HA -0.249 4.392 4.640 0.001 0.000 0.195 93 D C 2.123 178.502 176.300 0.132 0.000 0.997 93 D CA 1.447 55.538 54.000 0.152 0.000 0.840 93 D CB -0.218 40.662 40.800 0.134 0.000 0.947 93 D HN 0.289 nan 8.370 nan 0.000 0.452 94 M N -0.572 119.079 119.600 0.086 0.000 2.080 94 M HA -0.255 4.226 4.480 0.001 0.000 0.260 94 M C 1.832 178.355 176.300 0.372 0.000 1.068 94 M CA 1.419 56.822 55.300 0.172 0.000 1.109 94 M CB -0.078 32.599 32.600 0.130 0.000 1.342 94 M HN 0.006 nan 8.290 nan 0.000 0.405 95 Y N 0.655 121.097 120.300 0.237 0.000 2.145 95 Y HA -0.184 4.364 4.550 -0.004 0.000 0.286 95 Y C 2.370 178.461 175.900 0.318 0.000 1.145 95 Y CA 1.472 59.807 58.100 0.392 0.000 1.148 95 Y CB -1.555 37.129 38.460 0.374 0.000 0.981 95 Y HN 0.471 nan 8.280 nan 0.000 0.507 96 I N -2.420 118.362 120.570 0.354 0.000 2.928 96 I HA -0.038 4.133 4.170 0.001 0.000 0.266 96 I C 1.709 177.911 176.117 0.142 0.000 1.234 96 I CA 1.258 62.687 61.300 0.215 0.000 1.483 96 I CB -0.196 37.936 38.000 0.220 0.000 1.097 96 I HN -0.048 nan 8.210 nan 0.000 0.455 97 E N 1.946 122.250 120.200 0.174 0.000 2.170 97 E HA 0.005 4.356 4.350 0.001 0.000 0.191 97 E C 2.280 178.970 176.600 0.150 0.000 0.981 97 E CA 1.200 57.676 56.400 0.126 0.000 0.830 97 E CB -0.219 29.555 29.700 0.123 0.000 0.775 97 E HN 0.645 nan 8.360 nan 0.000 0.470 98 G N 1.329 110.287 108.800 0.263 0.000 2.404 98 G HA2 -0.205 3.756 3.960 0.001 0.000 0.215 98 G HA3 -0.205 3.756 3.960 0.001 0.000 0.215 98 G C 1.759 176.719 174.900 0.101 0.000 1.174 98 G CA 0.464 45.778 45.100 0.356 0.000 0.780 98 G HN 0.186 nan 8.290 nan 0.000 0.537 99 I N 1.501 122.176 120.570 0.174 0.000 2.264 99 I HA -0.205 3.966 4.170 0.001 0.000 0.248 99 I C 3.179 179.230 176.117 -0.109 0.000 1.111 99 I CA 1.032 62.313 61.300 -0.032 0.000 1.382 99 I CB -0.073 37.885 38.000 -0.071 0.000 1.060 99 I HN 0.248 nan 8.210 nan 0.000 0.418 100 A N -0.173 122.610 122.820 -0.062 0.000 2.066 100 A HA -0.175 4.146 4.320 0.001 0.000 0.218 100 A C 1.824 179.357 177.584 -0.085 0.000 1.157 100 A CA 1.617 53.605 52.037 -0.081 0.000 0.670 100 A CB -0.366 18.596 19.000 -0.064 0.000 0.804 100 A HN 0.306 nan 8.150 nan 0.000 0.453 101 D N -0.752 119.589 120.400 -0.098 0.000 2.183 101 D HA -0.039 4.602 4.640 0.001 0.000 0.205 101 D C 1.778 177.979 176.300 -0.165 0.000 0.962 101 D CA 0.663 54.615 54.000 -0.080 0.000 0.849 101 D CB -0.183 40.634 40.800 0.029 0.000 0.978 101 D HN 0.317 nan 8.370 nan 0.000 0.488 102 L N 0.639 121.628 121.223 -0.390 0.000 2.072 102 L HA 0.108 4.448 4.340 0.001 0.000 0.205 102 L C 2.144 178.918 176.870 -0.160 0.000 1.079 102 L CA 1.740 56.364 54.840 -0.361 0.000 0.752 102 L CB -0.915 40.779 42.059 -0.608 0.000 0.906 102 L HN 0.068 nan 8.230 nan 0.000 0.436 103 G N -1.189 107.534 108.800 -0.128 0.000 2.442 103 G HA2 -0.346 3.615 3.960 0.001 0.000 0.219 103 G HA3 -0.346 3.615 3.960 0.001 0.000 0.219 103 G C 1.498 176.375 174.900 -0.039 0.000 1.141 103 G CA 0.953 46.027 45.100 -0.043 0.000 0.763 103 G HN 0.472 nan 8.290 nan 0.000 0.554 104 E N 0.199 120.365 120.200 -0.056 0.000 2.072 104 E HA -0.032 4.319 4.350 0.001 0.000 0.191 104 E C 2.570 179.154 176.600 -0.025 0.000 0.985 104 E CA 0.860 57.233 56.400 -0.044 0.000 0.801 104 E CB -0.297 29.375 29.700 -0.047 0.000 0.750 104 E HN 0.470 nan 8.360 nan 0.000 0.452 105 M N -0.136 119.449 119.600 -0.025 0.000 2.082 105 M HA -0.183 4.297 4.480 0.001 0.000 0.258 105 M C 2.214 178.514 176.300 -0.000 0.000 1.069 105 M CA 1.637 56.932 55.300 -0.007 0.000 1.102 105 M CB -0.402 32.193 32.600 -0.008 0.000 1.336 105 M HN 0.177 nan 8.290 nan 0.000 0.404 106 I N -0.161 120.402 120.570 -0.012 0.000 2.286 106 I HA -0.277 3.894 4.170 0.001 0.000 0.248 106 I C 2.397 178.505 176.117 -0.016 0.000 1.115 106 I CA 0.926 62.219 61.300 -0.011 0.000 1.392 106 I CB -0.354 37.647 38.000 0.001 0.000 1.065 106 I HN 0.267 nan 8.210 nan 0.000 0.418 107 L N 0.425 121.642 121.223 -0.010 0.000 2.093 107 L HA -0.151 4.190 4.340 0.001 0.000 0.208 107 L C 2.168 179.120 176.870 0.137 0.000 1.085 107 L CA 1.796 56.650 54.840 0.023 0.000 0.755 107 L CB -0.153 41.903 42.059 -0.006 0.000 0.904 107 L HN 0.142 nan 8.230 nan 0.000 0.435 108 L N -1.727 119.559 121.223 0.105 0.000 2.375 108 L HA -0.056 4.285 4.340 0.001 0.000 0.215 108 L C 2.280 179.267 176.870 0.195 0.000 1.108 108 L CA 0.083 55.024 54.840 0.168 0.000 0.830 108 L CB -0.445 41.654 42.059 0.067 0.000 0.959 108 L HN 0.271 nan 8.230 nan 0.000 0.457 109 L N 1.776 123.061 121.223 0.103 0.000 2.021 109 L HA -0.165 4.176 4.340 0.001 0.000 0.215 109 L C -0.357 176.538 176.870 0.041 0.000 1.074 109 L CA 2.282 57.158 54.840 0.060 0.000 0.760 109 L CB -1.270 40.803 42.059 0.023 0.000 0.889 109 L HN 0.137 nan 8.230 nan 0.000 0.433 110 P HA -0.148 nan 4.420 nan 0.000 0.223 110 P C 1.481 178.658 177.300 -0.206 0.000 1.151 110 P CA 1.504 64.515 63.100 -0.148 0.000 0.787 110 P CB -0.170 31.362 31.700 -0.280 0.000 0.788 111 F N -0.279 119.708 119.950 0.062 0.000 2.512 111 F HA 0.078 4.608 4.527 0.005 0.000 0.296 111 F C 1.393 177.243 175.800 0.083 0.000 1.110 111 F CA 0.528 58.594 58.000 0.110 0.000 1.446 111 F CB -1.023 38.091 39.000 0.191 0.000 1.092 111 F HN -0.255 nan 8.300 nan 0.000 0.554 112 T N 2.037 116.714 114.554 0.206 0.000 2.834 112 T HA 0.077 4.427 4.350 0.001 0.000 0.298 112 T C 0.207 174.947 174.700 0.067 0.000 0.966 112 T CA -0.268 61.905 62.100 0.122 0.000 1.141 112 T CB 0.368 69.290 68.868 0.091 0.000 0.905 112 T HN 0.119 nan 8.240 nan 0.000 0.535 113 Q N 3.894 123.727 119.800 0.054 0.000 2.421 113 Q HA 0.084 4.425 4.340 0.001 0.000 0.255 113 Q C -1.432 174.578 176.000 0.016 0.000 1.013 113 Q CA -1.778 54.041 55.803 0.026 0.000 0.895 113 Q CB 0.451 29.202 28.738 0.022 0.000 1.271 113 Q HN 0.361 nan 8.270 nan 0.000 0.460 114 P HA -0.217 nan 4.420 nan 0.000 0.225 114 P C -0.067 177.237 177.300 0.006 0.000 1.141 114 P CA 1.317 64.419 63.100 0.002 0.000 0.774 114 P CB 0.218 31.916 31.700 -0.003 0.000 0.760 115 E N 0.091 120.297 120.200 0.009 0.000 2.016 115 E HA -0.165 4.186 4.350 0.001 0.000 0.190 115 E C 1.420 178.028 176.600 0.013 0.000 0.985 115 E CA 1.091 57.498 56.400 0.010 0.000 0.802 115 E CB -0.449 29.258 29.700 0.012 0.000 0.762 115 E HN 0.381 nan 8.360 nan 0.000 0.448 116 E N 0.861 121.072 120.200 0.018 0.000 2.489 116 E HA -0.028 4.323 4.350 0.001 0.000 0.193 116 E C 1.653 178.264 176.600 0.019 0.000 1.057 116 E CA 0.064 56.475 56.400 0.020 0.000 0.866 116 E CB 0.118 29.834 29.700 0.026 0.000 0.916 116 E HN 0.217 nan 8.360 nan 0.000 0.500 117 Q N 0.706 120.516 119.800 0.017 0.000 2.226 117 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 117 Q C 1.003 177.009 176.000 0.011 0.000 0.975 117 Q CA 1.101 56.912 55.803 0.014 0.000 0.866 117 Q CB 0.079 28.821 28.738 0.008 0.000 0.915 117 Q HN 0.374 nan 8.270 nan 0.000 0.440 118 D N 0.102 120.508 120.400 0.010 0.000 2.149 118 D HA -0.086 4.555 4.640 0.001 0.000 0.201 118 D C 1.671 177.977 176.300 0.010 0.000 0.972 118 D CA 1.160 55.165 54.000 0.009 0.000 0.835 118 D CB 0.048 40.853 40.800 0.008 0.000 0.966 118 D HN 0.222 nan 8.370 nan 0.000 0.476 119 A N 1.273 124.100 122.820 0.012 0.000 1.874 119 A HA -0.104 4.216 4.320 0.001 0.000 0.214 119 A C 2.063 179.655 177.584 0.014 0.000 1.189 119 A CA 0.961 53.006 52.037 0.012 0.000 0.615 119 A CB -0.091 18.917 19.000 0.013 0.000 0.830 119 A HN -0.043 nan 8.150 nan 0.000 0.443 120 K N -0.491 119.919 120.400 0.016 0.000 2.148 120 K HA -0.042 4.279 4.320 0.001 0.000 0.204 120 K C 1.801 178.409 176.600 0.014 0.000 1.050 120 K CA 0.938 57.236 56.287 0.018 0.000 0.942 120 K CB -0.563 31.952 32.500 0.024 0.000 0.724 120 K HN 0.447 nan 8.250 nan 0.000 0.446 121 L N 0.951 122.181 121.223 0.012 0.000 2.131 121 L HA 0.053 4.394 4.340 0.001 0.000 0.206 121 L C 2.087 178.961 176.870 0.006 0.000 1.087 121 L CA 1.564 56.409 54.840 0.008 0.000 0.767 121 L CB -0.717 41.346 42.059 0.008 0.000 0.917 121 L HN 0.081 nan 8.230 nan 0.000 0.441 122 A N -0.677 122.147 122.820 0.008 0.000 2.019 122 A HA -0.129 4.192 4.320 0.001 0.000 0.219 122 A C 2.293 179.881 177.584 0.007 0.000 1.164 122 A CA 1.739 53.780 52.037 0.007 0.000 0.644 122 A CB -0.739 18.266 19.000 0.008 0.000 0.805 122 A HN 0.501 nan 8.150 nan 0.000 0.449 123 L N -0.702 120.527 121.223 0.010 0.000 2.072 123 L HA -0.109 4.232 4.340 0.001 0.000 0.205 123 L C 2.408 179.286 176.870 0.015 0.000 1.079 123 L CA 0.962 55.811 54.840 0.015 0.000 0.752 123 L CB -0.348 41.723 42.059 0.020 0.000 0.906 123 L HN 0.393 nan 8.230 nan 0.000 0.436 124 I N -0.522 120.052 120.570 0.006 0.000 2.118 124 I HA -0.389 3.782 4.170 0.001 0.000 0.241 124 I C 2.595 178.693 176.117 -0.031 0.000 1.070 124 I CA 1.486 62.780 61.300 -0.010 0.000 1.327 124 I CB -0.379 37.612 38.000 -0.016 0.000 1.034 124 I HN 0.344 nan 8.210 nan 0.000 0.405 125 Q N 0.239 120.025 119.800 -0.025 0.000 2.045 125 Q HA -0.311 4.030 4.340 0.001 0.000 0.206 125 Q C 2.173 178.157 176.000 -0.025 0.000 0.991 125 Q CA 2.298 58.083 55.803 -0.031 0.000 0.851 125 Q CB -0.197 28.537 28.738 -0.008 0.000 0.911 125 Q HN 0.452 nan 8.270 nan 0.000 0.418 126 E N 0.951 121.148 120.200 -0.006 0.000 2.072 126 E HA -0.163 4.188 4.350 0.001 0.000 0.191 126 E C 1.552 178.153 176.600 0.001 0.000 0.985 126 E CA 1.456 57.858 56.400 0.003 0.000 0.801 126 E CB 0.071 29.775 29.700 0.006 0.000 0.750 126 E HN 0.157 nan 8.360 nan 0.000 0.452 127 K N -0.332 120.076 120.400 0.014 0.000 2.103 127 K HA -0.016 4.305 4.320 0.001 0.000 0.204 127 K C 2.261 178.903 176.600 0.071 0.000 1.052 127 K CA 1.450 57.767 56.287 0.050 0.000 0.945 127 K CB -0.195 32.390 32.500 0.142 0.000 0.722 127 K HN 0.157 nan 8.250 nan 0.000 0.443 128 T N 1.796 116.331 114.554 -0.032 0.000 2.652 128 T HA -0.197 4.154 4.350 0.001 0.000 0.267 128 T C 1.921 176.439 174.700 -0.303 0.000 1.039 128 T CA 1.816 63.732 62.100 -0.305 0.000 1.153 128 T CB -0.135 68.408 68.868 -0.542 0.000 0.863 128 T HN 0.129 nan 8.240 nan 0.000 0.428 129 K N 1.204 121.537 120.400 -0.111 0.000 2.057 129 K HA 0.013 4.334 4.320 0.001 0.000 0.206 129 K C 1.836 178.543 176.600 0.178 0.000 1.050 129 K CA 1.257 57.611 56.287 0.113 0.000 0.935 129 K CB -0.052 32.515 32.500 0.112 0.000 0.715 129 K HN 0.165 nan 8.250 nan 0.000 0.439 130 N N -0.789 117.951 118.700 0.066 0.000 2.322 130 N HA 0.049 4.789 4.740 0.001 0.000 0.181 130 N C 1.340 176.832 175.510 -0.030 0.000 1.088 130 N CA 0.395 53.471 53.050 0.044 0.000 0.885 130 N CB 0.539 39.034 38.487 0.014 0.000 1.013 130 N HN 0.172 nan 8.380 nan 0.000 0.472 131 R N -0.918 119.520 120.500 -0.103 0.000 2.107 131 R HA 0.165 4.505 4.340 0.001 0.000 0.195 131 R C 1.294 177.383 176.300 -0.352 0.000 1.214 131 R CA 0.273 56.194 56.100 -0.297 0.000 1.129 131 R CB -0.044 29.954 30.300 -0.504 0.000 1.045 131 R HN -0.057 nan 8.270 nan 0.000 0.489 132 Y N -0.370 119.902 120.300 -0.047 0.000 2.231 132 Y HA 0.014 4.564 4.550 -0.000 0.000 0.294 132 Y C 1.996 177.954 175.900 0.096 0.000 1.120 132 Y CA 0.887 58.982 58.100 -0.009 0.000 1.141 132 Y CB -0.299 38.251 38.460 0.151 0.000 1.022 132 Y HN 0.027 nan 8.280 nan 0.000 0.523 133 F N 0.303 120.215 119.950 -0.064 0.000 2.095 133 F HA -0.103 4.423 4.527 -0.003 0.000 0.298 133 F C -0.501 175.034 175.800 -0.441 0.000 1.104 133 F CA 0.663 58.397 58.000 -0.443 0.000 1.232 133 F CB -2.273 36.099 39.000 -1.048 0.000 0.987 133 F HN 0.048 nan 8.300 nan 0.000 0.475 134 P HA -0.166 nan 4.420 nan 0.000 0.215 134 P C 1.613 178.871 177.300 -0.070 0.000 1.153 134 P CA 2.336 65.495 63.100 0.098 0.000 0.853 134 P CB -0.226 31.538 31.700 0.108 0.000 0.788 135 A N -1.374 121.312 122.820 -0.224 0.000 1.902 135 A HA -0.185 4.135 4.320 0.001 0.000 0.217 135 A C 1.844 179.128 177.584 -0.501 0.000 1.181 135 A CA 1.634 53.412 52.037 -0.431 0.000 0.623 135 A CB -1.699 16.897 19.000 -0.672 0.000 0.818 135 A HN 0.108 nan 8.150 nan 0.000 0.443 136 F N -0.665 119.201 119.950 -0.140 0.000 2.335 136 F HA 0.104 4.626 4.527 -0.008 0.000 0.296 136 F C 2.199 177.886 175.800 -0.188 0.000 1.091 136 F CA 1.017 58.887 58.000 -0.217 0.000 1.399 136 F CB -0.525 38.351 39.000 -0.206 0.000 1.067 136 F HN 0.280 nan 8.300 nan 0.000 0.520 137 E N 1.304 121.502 120.200 -0.004 0.000 2.051 137 E HA -0.244 4.107 4.350 0.001 0.000 0.192 137 E C 2.215 178.808 176.600 -0.011 0.000 0.991 137 E CA 1.652 58.066 56.400 0.024 0.000 0.799 137 E CB -0.171 29.634 29.700 0.175 0.000 0.748 137 E HN 0.262 nan 8.360 nan 0.000 0.449 138 K N -0.319 120.058 120.400 -0.037 0.000 2.059 138 K HA -0.188 4.132 4.320 0.001 0.000 0.212 138 K C 1.969 178.499 176.600 -0.117 0.000 1.050 138 K CA 1.840 58.086 56.287 -0.068 0.000 0.927 138 K CB -0.260 32.190 32.500 -0.084 0.000 0.714 138 K HN 0.098 nan 8.250 nan 0.000 0.447 139 V N 1.406 121.228 119.914 -0.153 0.000 2.343 139 V HA -0.232 3.889 4.120 0.001 0.000 0.247 139 V C 2.277 178.146 176.094 -0.374 0.000 1.051 139 V CA 1.657 63.832 62.300 -0.208 0.000 1.036 139 V CB -0.328 31.375 31.823 -0.201 0.000 0.654 139 V HN 0.335 nan 8.190 nan 0.000 0.451 140 L N -0.402 120.693 121.223 -0.214 0.000 2.109 140 L HA -0.150 4.191 4.340 0.001 0.000 0.207 140 L C 2.542 179.317 176.870 -0.158 0.000 1.086 140 L CA 1.420 56.162 54.840 -0.164 0.000 0.760 140 L CB -0.530 41.520 42.059 -0.016 0.000 0.910 140 L HN 0.262 nan 8.230 nan 0.000 0.437 141 K N 0.623 120.955 120.400 -0.114 0.000 2.057 141 K HA -0.177 4.144 4.320 0.001 0.000 0.207 141 K C 2.329 178.883 176.600 -0.076 0.000 1.049 141 K CA 1.780 58.030 56.287 -0.063 0.000 0.931 141 K CB -0.233 32.245 32.500 -0.037 0.000 0.714 141 K HN 0.343 nan 8.250 nan 0.000 0.440 142 S N -0.094 115.517 115.700 -0.147 0.000 2.368 142 S HA -0.178 4.293 4.470 0.001 0.000 0.224 142 S C 1.798 176.389 174.600 -0.015 0.000 1.029 142 S CA 1.319 59.464 58.200 -0.091 0.000 0.988 142 S CB -0.716 62.425 63.200 -0.098 0.000 0.838 142 S HN 0.685 nan 8.310 nan 0.000 0.462 143 H N -0.916 118.180 119.070 0.043 0.000 2.705 143 H HA 0.531 5.086 4.556 -0.000 0.000 0.269 143 H C 1.581 176.931 175.328 0.037 0.000 0.998 143 H CA -0.393 55.682 56.048 0.046 0.000 1.193 143 H CB -0.807 28.993 29.762 0.063 0.000 1.485 143 H HN 0.464 nan 8.280 nan 0.000 0.521 144 G N 0.493 109.474 108.800 0.302 0.000 2.200 144 G HA2 -0.381 3.579 3.960 0.001 0.000 0.268 144 G HA3 -0.381 3.579 3.960 0.001 0.000 0.268 144 G C 0.146 175.161 174.900 0.193 0.000 0.986 144 G CA 0.776 45.994 45.100 0.196 0.000 0.677 144 G HN 0.616 nan 8.290 nan 0.000 0.532 145 Q N -0.524 119.446 119.800 0.283 0.000 2.312 145 Q HA 0.383 4.723 4.340 0.001 0.000 0.236 145 Q C 0.736 176.744 176.000 0.014 0.000 0.965 145 Q CA -0.495 55.312 55.803 0.007 0.000 0.894 145 Q CB 0.602 29.162 28.738 -0.297 0.000 1.225 145 Q HN 0.117 nan 8.270 nan 0.000 0.478 146 D N -0.221 120.134 120.400 -0.076 0.000 2.264 146 D HA -0.061 4.580 4.640 0.001 0.000 0.208 146 D C -0.464 175.544 176.300 -0.488 0.000 0.966 146 D CA 1.365 55.186 54.000 -0.298 0.000 0.864 146 D CB 0.204 40.732 40.800 -0.454 0.000 0.933 146 D HN 0.312 nan 8.370 nan 0.000 0.499 147 Y N -1.164 119.139 120.300 0.005 0.000 2.570 147 Y HA 0.318 4.868 4.550 -0.000 0.000 0.345 147 Y C 1.173 177.128 175.900 0.092 0.000 1.014 147 Y CA -0.927 57.191 58.100 0.030 0.000 1.063 147 Y CB 1.353 39.813 38.460 -0.000 0.000 1.272 147 Y HN -0.373 nan 8.280 nan 0.000 0.477 148 L N 0.539 121.961 121.223 0.332 0.000 1.994 148 L HA -0.042 4.299 4.340 0.001 0.000 0.208 148 L C -0.160 177.004 176.870 0.490 0.000 1.071 148 L CA 1.112 56.202 54.840 0.417 0.000 0.745 148 L CB -0.123 42.153 42.059 0.362 0.000 0.892 148 L HN 0.320 nan 8.230 nan 0.000 0.431 149 V N -0.519 119.578 119.914 0.306 0.000 2.444 149 V HA 0.524 4.644 4.120 0.001 0.000 0.294 149 V C 0.624 176.767 176.094 0.081 0.000 1.022 149 V CA -0.147 62.273 62.300 0.199 0.000 0.850 149 V CB 1.016 32.914 31.823 0.125 0.000 0.992 149 V HN 0.473 nan 8.190 nan 0.000 0.426 150 G N 4.761 113.584 108.800 0.039 0.000 2.160 150 G HA2 -0.315 3.645 3.960 0.001 0.000 0.251 150 G HA3 -0.315 3.645 3.960 0.001 0.000 0.251 150 G C 0.516 175.396 174.900 -0.032 0.000 1.008 150 G CA 0.614 45.711 45.100 -0.004 0.000 0.724 150 G HN 1.420 nan 8.290 nan 0.000 0.514 151 N N -1.161 117.513 118.700 -0.043 0.000 2.727 151 N HA -0.196 4.545 4.740 0.001 0.000 0.249 151 N C -0.085 175.420 175.510 -0.008 0.000 1.048 151 N CA 2.361 55.415 53.050 0.006 0.000 0.714 151 N CB -0.810 37.663 38.487 -0.022 0.000 0.959 151 N HN 1.199 nan 8.380 nan 0.000 0.544 152 K N -0.098 120.210 120.400 -0.154 0.000 2.572 152 K HA 0.286 4.606 4.320 0.001 0.000 0.263 152 K C -1.141 175.068 176.600 -0.651 0.000 0.932 152 K CA -0.841 55.170 56.287 -0.460 0.000 0.838 152 K CB 0.665 33.035 32.500 -0.215 0.000 1.366 152 K HN 0.045 nan 8.250 nan 0.000 0.425 153 L N 3.703 124.346 121.223 -0.967 0.000 2.660 153 L HA 0.077 4.418 4.340 0.001 0.000 0.272 153 L C -0.277 176.468 176.870 -0.208 0.000 1.194 153 L CA 1.067 55.594 54.840 -0.522 0.000 0.945 153 L CB 0.109 41.964 42.059 -0.341 0.000 1.212 153 L HN 0.667 nan 8.230 nan 0.000 0.490 154 S N 4.604 120.248 115.700 -0.094 0.000 2.739 154 S HA 0.525 4.995 4.470 0.001 0.000 0.306 154 S C 1.041 175.576 174.600 -0.109 0.000 1.115 154 S CA -0.322 57.840 58.200 -0.063 0.000 0.985 154 S CB 1.225 64.419 63.200 -0.010 0.000 1.133 154 S HN 0.775 nan 8.310 nan 0.000 0.541 155 R N -0.059 120.334 120.500 -0.178 0.000 2.293 155 R HA 0.034 4.375 4.340 0.001 0.000 0.219 155 R C 1.747 177.695 176.300 -0.587 0.000 1.091 155 R CA 1.218 57.075 56.100 -0.404 0.000 1.004 155 R CB -0.933 29.122 30.300 -0.408 0.000 0.865 155 R HN 0.618 nan 8.270 nan 0.000 0.469 156 A N 2.142 124.822 122.820 -0.232 0.000 1.872 156 A HA -0.132 4.189 4.320 0.001 0.000 0.214 156 A C 1.585 179.102 177.584 -0.112 0.000 1.187 156 A CA 1.413 53.393 52.037 -0.094 0.000 0.614 156 A CB -0.339 18.730 19.000 0.116 0.000 0.826 156 A HN 0.338 nan 8.150 nan 0.000 0.442 157 D N 0.329 120.701 120.400 -0.046 0.000 2.158 157 D HA -0.174 4.467 4.640 0.001 0.000 0.197 157 D C 1.835 178.098 176.300 -0.062 0.000 0.995 157 D CA 1.321 55.315 54.000 -0.011 0.000 0.846 157 D CB -0.269 40.605 40.800 0.124 0.000 0.941 157 D HN 0.337 nan 8.370 nan 0.000 0.456 158 I N 1.042 121.532 120.570 -0.133 0.000 2.233 158 I HA -0.179 3.991 4.170 0.001 0.000 0.243 158 I C 2.262 178.282 176.117 -0.162 0.000 1.093 158 I CA 1.244 62.484 61.300 -0.100 0.000 1.380 158 I CB -1.343 36.574 38.000 -0.138 0.000 1.067 158 I HN 0.088 nan 8.210 nan 0.000 0.413 159 H N 0.095 119.071 119.070 -0.157 0.000 2.423 159 H HA -0.055 4.509 4.556 0.013 0.000 0.297 159 H C 2.069 177.221 175.328 -0.293 0.000 1.075 159 H CA 0.823 56.729 56.048 -0.237 0.000 1.342 159 H CB -0.440 29.223 29.762 -0.165 0.000 1.395 159 H HN 0.168 nan 8.280 nan 0.000 0.530 160 L N 0.392 121.508 121.223 -0.177 0.000 2.005 160 L HA -0.077 4.264 4.340 0.001 0.000 0.207 160 L C 2.333 179.059 176.870 -0.240 0.000 1.072 160 L CA 1.174 55.847 54.840 -0.277 0.000 0.744 160 L CB -0.808 41.028 42.059 -0.371 0.000 0.895 160 L HN -0.023 nan 8.230 nan 0.000 0.433 161 V N 0.132 119.936 119.914 -0.182 0.000 2.427 161 V HA -0.281 3.839 4.120 0.001 0.000 0.248 161 V C 2.575 178.554 176.094 -0.191 0.000 1.051 161 V CA 1.753 63.996 62.300 -0.094 0.000 1.048 161 V CB -0.634 31.233 31.823 0.073 0.000 0.666 161 V HN 0.649 nan 8.190 nan 0.000 0.456 162 E N 0.256 120.059 120.200 -0.662 0.000 2.048 162 E HA -0.330 4.021 4.350 0.001 0.000 0.202 162 E C 2.225 178.332 176.600 -0.822 0.000 1.021 162 E CA 2.314 57.913 56.400 -1.335 0.000 0.825 162 E CB -0.308 28.437 29.700 -1.592 0.000 0.756 162 E HN 0.486 nan 8.360 nan 0.000 0.454 163 L N 0.788 121.714 121.223 -0.495 0.000 2.013 163 L HA -0.207 4.134 4.340 0.001 0.000 0.212 163 L C 2.386 179.183 176.870 -0.121 0.000 1.073 163 L CA 1.622 56.313 54.840 -0.250 0.000 0.753 163 L CB -0.278 41.701 42.059 -0.134 0.000 0.890 163 L HN 0.282 nan 8.230 nan 0.000 0.432 164 L N -1.863 119.296 121.223 -0.106 0.000 2.265 164 L HA -0.233 4.108 4.340 0.001 0.000 0.215 164 L C 2.182 178.988 176.870 -0.106 0.000 1.117 164 L CA 1.033 55.841 54.840 -0.054 0.000 0.782 164 L CB -0.706 41.263 42.059 -0.150 0.000 0.914 164 L HN 0.324 nan 8.230 nan 0.000 0.441 165 Y N -1.676 118.535 120.300 -0.148 0.000 2.286 165 Y HA -0.151 4.398 4.550 -0.001 0.000 0.293 165 Y C 2.333 178.258 175.900 0.041 0.000 1.124 165 Y CA 1.102 59.165 58.100 -0.062 0.000 1.178 165 Y CB -0.135 38.290 38.460 -0.058 0.000 1.010 165 Y HN 0.023 nan 8.280 nan 0.000 0.536 166 Y N -1.644 118.758 120.300 0.169 0.000 2.314 166 Y HA -0.122 4.425 4.550 -0.005 0.000 0.293 166 Y C 2.394 178.335 175.900 0.068 0.000 1.129 166 Y CA 0.196 58.358 58.100 0.104 0.000 1.201 166 Y CB -1.205 37.287 38.460 0.053 0.000 0.999 166 Y HN -0.125 nan 8.280 nan 0.000 0.541 167 V N 0.162 120.196 119.914 0.199 0.000 2.515 167 V HA -0.225 3.896 4.120 0.001 0.000 0.250 167 V C 2.338 178.500 176.094 0.114 0.000 1.058 167 V CA 1.953 64.327 62.300 0.124 0.000 1.064 167 V CB -0.428 31.470 31.823 0.125 0.000 0.675 167 V HN 0.387 nan 8.190 nan 0.000 0.461 168 E N 0.424 120.690 120.200 0.109 0.000 2.072 168 E HA -0.244 4.107 4.350 0.001 0.000 0.191 168 E C 2.160 178.819 176.600 0.098 0.000 0.985 168 E CA 1.408 57.855 56.400 0.078 0.000 0.801 168 E CB -0.014 29.692 29.700 0.010 0.000 0.750 168 E HN 0.717 nan 8.360 nan 0.000 0.452 169 E N 0.051 120.336 120.200 0.142 0.000 2.085 169 E HA -0.216 4.135 4.350 0.001 0.000 0.194 169 E C 2.060 178.715 176.600 0.091 0.000 0.994 169 E CA 1.042 57.522 56.400 0.132 0.000 0.801 169 E CB 0.006 29.812 29.700 0.176 0.000 0.743 169 E HN 0.190 nan 8.360 nan 0.000 0.453 170 L N 0.216 121.491 121.223 0.087 0.000 2.209 170 L HA 0.066 4.407 4.340 0.001 0.000 0.207 170 L C 0.239 177.135 176.870 0.044 0.000 1.094 170 L CA 1.100 55.974 54.840 0.056 0.000 0.790 170 L CB 0.343 42.430 42.059 0.047 0.000 0.932 170 L HN -0.022 nan 8.230 nan 0.000 0.447 171 D N -2.393 118.039 120.400 0.052 0.000 2.251 171 D HA 0.028 4.669 4.640 0.001 0.000 0.210 171 D C 0.690 177.029 176.300 0.064 0.000 1.304 171 D CA 0.523 54.551 54.000 0.048 0.000 0.912 171 D CB 0.836 41.656 40.800 0.035 0.000 1.553 171 D HN 0.007 nan 8.370 nan 0.000 0.526 172 S N 0.949 116.686 115.700 0.061 0.000 2.507 172 S HA -0.129 4.342 4.470 0.001 0.000 0.235 172 S C 1.689 176.336 174.600 0.078 0.000 0.988 172 S CA 1.264 59.502 58.200 0.064 0.000 0.944 172 S CB -0.065 63.164 63.200 0.048 0.000 0.762 172 S HN 0.353 nan 8.310 nan 0.000 0.526 173 S N 1.561 117.309 115.700 0.079 0.000 2.478 173 S HA 0.206 4.677 4.470 0.001 0.000 0.222 173 S C 1.733 176.419 174.600 0.142 0.000 1.008 173 S CA 0.087 58.340 58.200 0.087 0.000 0.928 173 S CB -0.767 62.470 63.200 0.062 0.000 0.781 173 S HN 0.510 nan 8.310 nan 0.000 0.518 174 L N 0.679 122.001 121.223 0.164 0.000 2.127 174 L HA 0.069 4.409 4.340 0.001 0.000 0.211 174 L C 2.495 179.688 176.870 0.538 0.000 1.089 174 L CA 1.261 56.245 54.840 0.241 0.000 0.757 174 L CB -0.436 41.668 42.059 0.075 0.000 0.899 174 L HN 0.359 nan 8.230 nan 0.000 0.434 175 I N -0.479 120.393 120.570 0.503 0.000 3.059 175 I HA -0.193 3.977 4.170 0.001 0.000 0.270 175 I C 2.536 178.895 176.117 0.404 0.000 1.238 175 I CA 0.708 62.326 61.300 0.529 0.000 1.478 175 I CB 0.119 38.255 38.000 0.226 0.000 1.097 175 I HN 0.329 nan 8.210 nan 0.000 0.455 176 S N 0.219 116.062 115.700 0.238 0.000 2.420 176 S HA -0.200 4.270 4.470 0.001 0.000 0.237 176 S C 1.718 176.319 174.600 0.002 0.000 1.023 176 S CA 1.460 59.717 58.200 0.095 0.000 0.991 176 S CB -0.751 62.485 63.200 0.061 0.000 0.792 176 S HN 0.578 nan 8.310 nan 0.000 0.488 177 S N -0.219 115.413 115.700 -0.113 0.000 2.583 177 S HA 0.445 4.916 4.470 0.001 0.000 0.239 177 S C -0.419 173.771 174.600 -0.682 0.000 0.966 177 S CA -0.954 57.007 58.200 -0.399 0.000 0.973 177 S CB -0.743 62.151 63.200 -0.511 0.000 0.794 177 S HN 0.380 nan 8.310 nan 0.000 0.463 178 F N 1.939 121.889 119.950 -0.000 0.000 2.686 178 F HA 0.437 4.968 4.527 0.006 0.000 0.365 178 F C -1.916 173.843 175.800 -0.069 0.000 1.196 178 F CA -2.274 55.699 58.000 -0.045 0.000 1.198 178 F CB 1.630 40.568 39.000 -0.102 0.000 1.454 178 F HN -0.019 nan 8.300 nan 0.000 0.539 179 P HA -0.177 nan 4.420 nan 0.000 0.217 179 P C 1.441 178.747 177.300 0.010 0.000 1.148 179 P CA 1.568 64.678 63.100 0.016 0.000 0.828 179 P CB 0.557 32.256 31.700 -0.003 0.000 0.783 180 L N -1.636 119.600 121.223 0.021 0.000 2.162 180 L HA -0.008 4.333 4.340 0.001 0.000 0.205 180 L C 2.863 179.706 176.870 -0.045 0.000 1.086 180 L CA 0.663 55.499 54.840 -0.006 0.000 0.778 180 L CB -0.891 41.171 42.059 0.006 0.000 0.928 180 L HN -0.139 nan 8.230 nan 0.000 0.446 181 L N 0.102 121.283 121.223 -0.070 0.000 2.017 181 L HA -0.222 4.119 4.340 0.001 0.000 0.208 181 L C 2.663 179.442 176.870 -0.152 0.000 1.073 181 L CA 1.555 56.283 54.840 -0.186 0.000 0.745 181 L CB -0.500 41.310 42.059 -0.414 0.000 0.894 181 L HN 0.245 nan 8.230 nan 0.000 0.432 182 K N 0.142 120.488 120.400 -0.090 0.000 2.020 182 K HA -0.203 4.118 4.320 0.001 0.000 0.212 182 K C 2.160 178.722 176.600 -0.063 0.000 1.050 182 K CA 1.715 57.961 56.287 -0.068 0.000 0.929 182 K CB -0.328 32.158 32.500 -0.024 0.000 0.714 182 K HN 0.300 nan 8.250 nan 0.000 0.443 183 A N 1.011 123.801 122.820 -0.050 0.000 1.969 183 A HA -0.102 4.219 4.320 0.001 0.000 0.218 183 A C 2.060 179.605 177.584 -0.065 0.000 1.169 183 A CA 0.888 52.896 52.037 -0.048 0.000 0.635 183 A CB -0.400 18.577 19.000 -0.039 0.000 0.810 183 A HN 0.244 nan 8.150 nan 0.000 0.445 184 L N 0.013 121.188 121.223 -0.080 0.000 2.046 184 L HA -0.135 4.206 4.340 0.001 0.000 0.208 184 L C 2.249 179.082 176.870 -0.063 0.000 1.077 184 L CA 2.458 57.242 54.840 -0.092 0.000 0.747 184 L CB -0.456 41.543 42.059 -0.101 0.000 0.896 184 L HN 0.403 nan 8.230 nan 0.000 0.432 185 K N -1.338 119.021 120.400 -0.068 0.000 2.063 185 K HA -0.176 4.145 4.320 0.001 0.000 0.208 185 K C 1.846 178.457 176.600 0.018 0.000 1.048 185 K CA 1.964 58.227 56.287 -0.040 0.000 0.928 185 K CB -0.182 32.240 32.500 -0.128 0.000 0.713 185 K HN 0.419 nan 8.250 nan 0.000 0.442 186 T N 0.523 115.072 114.554 -0.008 0.000 2.867 186 T HA -0.067 4.284 4.350 0.001 0.000 0.268 186 T C 1.790 176.505 174.700 0.025 0.000 1.057 186 T CA 1.054 63.163 62.100 0.015 0.000 1.136 186 T CB -0.051 68.815 68.868 -0.004 0.000 0.874 186 T HN 0.294 nan 8.240 nan 0.000 0.466 187 R N 0.126 120.625 120.500 -0.003 0.000 2.100 187 R HA 0.151 4.492 4.340 0.001 0.000 0.220 187 R C 2.175 178.496 176.300 0.034 0.000 1.091 187 R CA 0.646 56.739 56.100 -0.012 0.000 0.986 187 R CB -0.097 30.148 30.300 -0.093 0.000 0.888 187 R HN 0.302 nan 8.270 nan 0.000 0.444 188 I N 0.559 121.165 120.570 0.060 0.000 2.439 188 I HA -0.104 4.067 4.170 0.001 0.000 0.251 188 I C 1.771 177.985 176.117 0.160 0.000 1.139 188 I CA 1.258 62.634 61.300 0.128 0.000 1.438 188 I CB -0.885 37.201 38.000 0.143 0.000 1.085 188 I HN -0.004 nan 8.210 nan 0.000 0.427 189 S N 0.823 116.628 115.700 0.175 0.000 2.474 189 S HA -0.042 4.428 4.470 0.001 0.000 0.235 189 S C 1.590 176.258 174.600 0.113 0.000 0.997 189 S CA 0.706 59.021 58.200 0.191 0.000 0.949 189 S CB -0.253 63.103 63.200 0.260 0.000 0.766 189 S HN 0.521 nan 8.310 nan 0.000 0.517 190 N N 0.531 119.283 118.700 0.086 0.000 2.282 190 N HA 0.200 4.941 4.740 0.001 0.000 0.185 190 N C -0.289 175.253 175.510 0.054 0.000 1.099 190 N CA -0.043 53.043 53.050 0.059 0.000 0.878 190 N CB 0.264 38.778 38.487 0.045 0.000 0.993 190 N HN 0.319 nan 8.380 nan 0.000 0.481 191 L N 2.324 123.589 121.223 0.070 0.000 2.540 191 L HA 0.008 4.349 4.340 0.001 0.000 0.276 191 L C -1.226 175.669 176.870 0.042 0.000 1.212 191 L CA -0.964 53.915 54.840 0.065 0.000 0.893 191 L CB 0.242 42.353 42.059 0.087 0.000 1.138 191 L HN -0.155 nan 8.230 nan 0.000 0.491 192 P HA -0.210 nan 4.420 nan 0.000 0.216 192 P C 1.504 178.807 177.300 0.005 0.000 1.154 192 P CA 1.789 64.896 63.100 0.012 0.000 0.865 192 P CB 0.060 31.764 31.700 0.006 0.000 0.789 193 T N -4.071 110.483 114.554 0.001 0.000 2.851 193 T HA -0.027 4.323 4.350 0.001 0.000 0.262 193 T C 1.840 176.539 174.700 -0.002 0.000 1.043 193 T CA 0.833 62.924 62.100 -0.014 0.000 1.140 193 T CB -1.345 67.499 68.868 -0.039 0.000 0.872 193 T HN -0.127 nan 8.240 nan 0.000 0.446 194 V N 2.206 122.127 119.914 0.011 0.000 2.307 194 V HA -0.113 4.007 4.120 0.001 0.000 0.245 194 V C 2.809 178.910 176.094 0.012 0.000 1.045 194 V CA 2.024 64.338 62.300 0.022 0.000 1.024 194 V CB -0.724 31.149 31.823 0.082 0.000 0.651 194 V HN 0.537 nan 8.190 nan 0.000 0.449 195 K N 0.608 121.018 120.400 0.018 0.000 2.074 195 K HA -0.277 4.043 4.320 0.001 0.000 0.209 195 K C 2.280 178.864 176.600 -0.027 0.000 1.048 195 K CA 2.043 58.331 56.287 0.002 0.000 0.926 195 K CB -0.215 32.294 32.500 0.015 0.000 0.713 195 K HN 0.398 nan 8.250 nan 0.000 0.444 196 K N -0.302 120.089 120.400 -0.014 0.000 2.097 196 K HA -0.158 4.162 4.320 0.001 0.000 0.205 196 K C 1.975 178.556 176.600 -0.031 0.000 1.050 196 K CA 1.215 57.488 56.287 -0.024 0.000 0.938 196 K CB -0.185 32.308 32.500 -0.013 0.000 0.718 196 K HN 0.201 nan 8.250 nan 0.000 0.442 197 F N 1.458 121.291 119.950 -0.195 0.000 2.325 197 F HA 0.002 4.530 4.527 0.002 0.000 0.299 197 F C 1.466 177.070 175.800 -0.327 0.000 1.090 197 F CA 0.810 58.644 58.000 -0.277 0.000 1.392 197 F CB 0.089 38.866 39.000 -0.372 0.000 1.053 197 F HN -0.052 nan 8.300 nan 0.000 0.521 198 L N -0.097 120.916 121.223 -0.351 0.000 2.478 198 L HA -0.049 4.291 4.340 0.001 0.000 0.223 198 L C 0.890 177.603 176.870 -0.263 0.000 1.140 198 L CA 0.064 54.674 54.840 -0.383 0.000 0.842 198 L CB -0.577 41.349 42.059 -0.222 0.000 0.953 198 L HN 0.024 nan 8.230 nan 0.000 0.452 199 Q N 1.054 120.733 119.800 -0.201 0.000 2.394 199 Q HA 0.192 4.532 4.340 0.001 0.000 0.248 199 Q C -1.963 173.950 176.000 -0.145 0.000 0.992 199 Q CA -1.950 53.774 55.803 -0.132 0.000 0.888 199 Q CB -0.129 28.554 28.738 -0.092 0.000 1.257 199 Q HN -0.017 nan 8.270 nan 0.000 0.462 200 P HA 0.005 nan 4.420 nan 0.000 0.266 200 P C 0.442 177.691 177.300 -0.085 0.000 1.193 200 P CA 0.809 63.857 63.100 -0.086 0.000 0.770 200 P CB 0.408 32.076 31.700 -0.055 0.000 0.836 201 G N 0.868 109.620 108.800 -0.081 0.000 2.175 201 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 201 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 201 G C 0.314 175.170 174.900 -0.073 0.000 0.982 201 G CA 0.302 45.363 45.100 -0.064 0.000 0.641 201 G HN 0.926 nan 8.290 nan 0.000 0.527 202 S N 0.162 115.790 115.700 -0.120 0.000 2.652 202 S HA 0.683 5.154 4.470 0.001 0.000 0.270 202 S C -0.816 173.727 174.600 -0.097 0.000 1.243 202 S CA -0.429 57.690 58.200 -0.135 0.000 0.999 202 S CB 1.933 64.979 63.200 -0.258 0.000 0.973 202 S HN -0.044 nan 8.310 nan 0.000 0.544 203 P HA 0.039 nan 4.420 nan 0.000 0.236 203 P C 0.245 177.650 177.300 0.175 0.000 1.172 203 P CA 0.352 63.557 63.100 0.176 0.000 0.759 203 P CB -0.055 31.834 31.700 0.315 0.000 0.843 204 R N 1.351 121.747 120.500 -0.173 0.000 2.570 204 R HA 0.077 4.417 4.340 0.001 0.000 0.277 204 R C 0.199 176.476 176.300 -0.038 0.000 1.039 204 R CA 0.321 56.250 56.100 -0.285 0.000 1.065 204 R CB 0.311 30.062 30.300 -0.915 0.000 0.964 204 R HN -0.100 nan 8.270 nan 0.000 0.428 205 K N 4.842 125.304 120.400 0.103 0.000 2.166 205 K HA 0.467 4.788 4.320 0.001 0.000 0.245 205 K C -2.321 174.343 176.600 0.108 0.000 0.967 205 K CA -1.951 54.406 56.287 0.117 0.000 0.863 205 K CB 1.571 34.181 32.500 0.183 0.000 1.107 205 K HN 0.508 nan 8.250 nan 0.000 0.436 206 P HA 0.390 nan 4.420 nan 0.000 0.281 206 P C -2.582 174.754 177.300 0.061 0.000 1.281 206 P CA -1.742 61.395 63.100 0.062 0.000 0.811 206 P CB -0.418 31.299 31.700 0.029 0.000 1.154 207 P HA 0.135 nan 4.420 nan 0.000 0.271 207 P C 0.192 177.482 177.300 -0.018 0.000 1.244 207 P CA 0.006 63.108 63.100 0.003 0.000 0.793 207 P CB 0.062 31.765 31.700 0.005 0.000 0.984 208 M N 1.649 121.212 119.600 -0.061 0.000 2.245 208 M HA 0.150 4.630 4.480 0.001 0.000 0.330 208 M C 0.464 176.715 176.300 -0.081 0.000 1.098 208 M CA 0.572 55.814 55.300 -0.097 0.000 1.172 208 M CB -0.637 31.825 32.600 -0.230 0.000 1.467 208 M HN 0.490 nan 8.290 nan 0.000 0.454 209 D N -0.023 120.333 120.400 -0.074 0.000 2.636 209 D HA 0.263 4.904 4.640 0.001 0.000 0.275 209 D C 0.411 176.672 176.300 -0.064 0.000 1.130 209 D CA -0.511 53.453 54.000 -0.059 0.000 1.031 209 D CB 0.273 41.052 40.800 -0.035 0.000 1.451 209 D HN 0.574 nan 8.370 nan 0.000 0.505 210 E N 0.827 120.998 120.200 -0.049 0.000 2.049 210 E HA -0.290 4.061 4.350 0.001 0.000 0.198 210 E C 1.417 177.997 176.600 -0.033 0.000 1.007 210 E CA 1.401 57.775 56.400 -0.043 0.000 0.809 210 E CB -0.249 29.432 29.700 -0.032 0.000 0.749 210 E HN 0.409 nan 8.360 nan 0.000 0.450 211 K N 0.671 121.056 120.400 -0.025 0.000 2.002 211 K HA -0.157 4.163 4.320 0.001 0.000 0.209 211 K C 2.649 179.245 176.600 -0.007 0.000 1.048 211 K CA 1.903 58.180 56.287 -0.016 0.000 0.930 211 K CB -0.326 32.163 32.500 -0.017 0.000 0.714 211 K HN 0.309 nan 8.250 nan 0.000 0.438 212 S N 1.449 117.145 115.700 -0.007 0.000 2.370 212 S HA -0.170 4.301 4.470 0.001 0.000 0.226 212 S C 2.077 176.704 174.600 0.045 0.000 1.033 212 S CA 1.162 59.373 58.200 0.019 0.000 1.011 212 S CB -0.729 62.479 63.200 0.014 0.000 0.852 212 S HN 0.192 nan 8.310 nan 0.000 0.457 213 L N 0.982 122.197 121.223 -0.014 0.000 2.046 213 L HA -0.073 4.267 4.340 0.001 0.000 0.208 213 L C 3.101 180.001 176.870 0.050 0.000 1.077 213 L CA 1.800 56.630 54.840 -0.017 0.000 0.747 213 L CB -0.565 41.420 42.059 -0.124 0.000 0.896 213 L HN 0.343 nan 8.230 nan 0.000 0.432 214 E N 0.580 120.789 120.200 0.014 0.000 2.072 214 E HA -0.220 4.131 4.350 0.001 0.000 0.191 214 E C 1.983 178.600 176.600 0.028 0.000 0.985 214 E CA 1.389 57.794 56.400 0.008 0.000 0.801 214 E CB 0.039 29.734 29.700 -0.009 0.000 0.750 214 E HN 0.379 nan 8.360 nan 0.000 0.452 215 E N -0.440 119.783 120.200 0.038 0.000 2.058 215 E HA -0.158 4.193 4.350 0.001 0.000 0.194 215 E C 2.158 178.811 176.600 0.088 0.000 0.997 215 E CA 1.413 57.835 56.400 0.038 0.000 0.801 215 E CB -0.112 29.603 29.700 0.025 0.000 0.746 215 E HN 0.126 nan 8.360 nan 0.000 0.450 216 S N 0.352 116.182 115.700 0.218 0.000 2.370 216 S HA -0.178 4.293 4.470 0.001 0.000 0.226 216 S C 1.798 176.696 174.600 0.496 0.000 1.033 216 S CA 1.047 59.536 58.200 0.482 0.000 1.011 216 S CB -0.174 63.466 63.200 0.735 0.000 0.852 216 S HN 0.217 nan 8.310 nan 0.000 0.457 217 R N 1.431 122.058 120.500 0.213 0.000 2.083 217 R HA -0.152 4.189 4.340 0.001 0.000 0.237 217 R C 2.453 178.765 176.300 0.020 0.000 1.137 217 R CA 1.740 57.812 56.100 -0.046 0.000 0.951 217 R CB -0.361 29.863 30.300 -0.127 0.000 0.851 217 R HN 0.558 nan 8.270 nan 0.000 0.434 218 K N 0.259 120.669 120.400 0.017 0.000 2.167 218 K HA -0.036 4.285 4.320 0.001 0.000 0.203 218 K C 2.012 178.587 176.600 -0.043 0.000 1.052 218 K CA 1.182 57.462 56.287 -0.012 0.000 0.956 218 K CB -0.159 32.326 32.500 -0.024 0.000 0.735 218 K HN 0.140 nan 8.250 nan 0.000 0.451 219 I N 0.373 120.878 120.570 -0.109 0.000 2.202 219 I HA -0.183 3.988 4.170 0.001 0.000 0.242 219 I C 1.453 177.346 176.117 -0.374 0.000 1.091 219 I CA 1.348 62.440 61.300 -0.347 0.000 1.368 219 I CB -0.066 37.541 38.000 -0.656 0.000 1.058 219 I HN 0.047 nan 8.210 nan 0.000 0.410 220 F N 0.019 120.060 119.950 0.152 0.000 2.721 220 F HA 0.272 4.804 4.527 0.009 0.000 0.301 220 F C 0.774 176.738 175.800 0.274 0.000 1.096 220 F CA -0.354 57.763 58.000 0.196 0.000 1.308 220 F CB -0.129 38.987 39.000 0.193 0.000 1.086 220 F HN -0.171 nan 8.300 nan 0.000 0.587 221 R N 0.712 121.411 120.500 0.331 0.000 3.188 221 R HA -0.227 4.113 4.340 0.001 0.000 0.247 221 R C -0.775 175.674 176.300 0.247 0.000 0.918 221 R CA 0.599 56.812 56.100 0.188 0.000 0.629 221 R CB -2.371 27.998 30.300 0.116 0.000 1.087 221 R HN 0.488 nan 8.270 nan 0.000 0.462 222 F N 0.000 120.000 119.950 0.083 0.000 2.286 222 F HA 0.000 4.533 4.527 0.010 0.000 0.279 222 F CA 0.000 58.031 58.000 0.051 0.000 1.383 222 F CB 0.000 39.014 39.000 0.023 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574